inchikey,name,smiles,source,docked,batch,S_occupancy,S_portal,S_accessibility,S_orientation
AABJFGNYJCCAEA-UHFFFAOYSA-N,AABJFGNYJCCAEA,Cc1ccc2nc(SC(C)C(=O)N3CCCC3)[nH]c2c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7079484462738037
AAJOPMHTWQOBSN-UHFFFAOYSA-N,AAJOPMHTWQOBSN,S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.4157177209854126
AAVMFXCTHZZIFE-UHFFFAOYSA-N,AAVMFXCTHZZIFE,COC(=O)c1sccc1NC(=O)c1ccc(Br)o1,geom_drugs,True,batch7,0.6233790516853333,0.0118097895756363,0.0482382699847221,0.6255670189857483
ABAWOOLKLLGUCV-VMPITWQZSA-N,ABAWOOLKLLGUCV,Cc1nn(C)cc1/C=C/C(=O)c1ccc(O)cc1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.0955645889043808
ABFFAXAUDJIANV-UHFFFAOYSA-N,ABFFAXAUDJIANV,O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch7,1.0,0.0076016038656234,0.0121244015172123,0.3762237131595611
ABJDZBPTRZYDHL-UHFFFAOYSA-N,ABJDZBPTRZYDHL,O=C(CC1NCCc2ccccc21)Nc1ccccc1Cl,geom_drugs,True,batch7,1.0,0.0208446457982063,0.1350783705711364,0.0
ABNZTFQQTSWZMD-UHFFFAOYSA-N,ABNZTFQQTSWZMD,O=C(NC(=S)NCc1ccccc1)c1ccccc1Br,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.3956410884857178
ABOWGNYRKSRMHR-UHFFFAOYSA-N,ABOWGNYRKSRMHR,Cc1ccc(C)c(OC(C)C(=O)Nc2nccs2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4806448519229889
ABTSLNBOEDVOTC-UHFFFAOYSA-N,ABTSLNBOEDVOTC,Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1,geom_drugs,True,batch7,0.9410965442657472,0.0165100041776895,0.0436553806066513,0.0
ABWVZIKPCCNRGU-UHFFFAOYSA-N,ABWVZIKPCCNRGU,CN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccccc3)CC2(C)C)CC1,geom_drugs,True,batch7,0.8535974025726318,0.1202338859438896,0.1213458105921745,0.5602517127990723
ACAAARRHTVKSKR-UHFFFAOYSA-N,ACAAARRHTVKSKR,CC1=NN(C(=O)c2ccccc2-n2cccc2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch7,0.8977673649787903,0.0070174382999539,0.0099693536758422,0.964063823223114
ACAKNPKRLPMONU-UHFFFAOYSA-N,ACAKNPKRLPMONU,Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2807700335979461
ACGHAZSQRZIMSD-UHFFFAOYSA-N,ACGHAZSQRZIMSD,O=C(CSCc1ccc(F)cc1)NC1CCCC1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.0
ACPAJXSEQAMCLG-UHFFFAOYSA-O,ACPAJXSEQAMCLG,O=S(=O)(CCC1CCCC[NH2+]1)c1ccccc1,geom_drugs,True,batch7,1.0,0.0234182756394147,0.142115518450737,0.2569400370121002
ACPNRJVOOYLSTI-LROBGIAVSA-N,ACPNRJVOOYLSTI,CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=S,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.0
ACQHHFDUCCLQMS-UHFFFAOYSA-N,ACQHHFDUCCLQMS,Cc1ccc(C)c(N2CN(Cc3ccco3)CNC2=S)c1,geom_drugs,True,batch7,0.8973469734191895,0.1373620927333831,0.1575184315443039,0.7939697504043579
ACUOUZFYXZRSIC-WOJGMQOQSA-N,ACUOUZFYXZRSIC,C/C(=N\NC(=S)NC1CCCCC1)c1cccc(Br)c1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.6508188247680664
ACZYGVBVHCQBDF-UHFFFAOYSA-N,ACZYGVBVHCQBDF,CC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C,geom_drugs,True,batch7,0.7490277290344238,0.0179164074361324,0.0434186309576034,0.0
ADWLHYRPZAKXRT-UHFFFAOYSA-N,ADWLHYRPZAKXRT,CC1(C)CC(=O)C(C=NC2CCCCC2)=C(O)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
ADZLVMLREIHPHR-UHFFFAOYSA-N,ADZLVMLREIHPHR,O=C(NC1CCCCC1)C(c1ccccc1)N1CCc2ccccc21,geom_drugs,True,batch7,1.0,0.0,0.0,0.2484782934188842
AECDRDLUBAOEPU-UHFFFAOYSA-N,AECDRDLUBAOEPU,O=C(c1cccc(F)c1)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch7,1.0,0.1324024796485901,0.141477346420288,0.5633701086044312
AEDVPHAKDUNUHG-UHFFFAOYSA-N,AEDVPHAKDUNUHG,NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.6252887845039368
AEGPEQPADQUZBA-GXDHUFHOSA-N,AEGPEQPADQUZBA,C/C(NC(=O)c1ccccc1)=C1/C(=O)CC2C1C2(C)C,geom_drugs,True,batch7,1.0,0.0,0.0,0.4659586250782013
AEPPYNMMJCRZLG-UHFFFAOYSA-N,AEPPYNMMJCRZLG,COC(=O)c1sccc1NC(=O)c1ccoc1C,geom_drugs,True,batch7,0.8195165395736694,0.0122200297191739,0.0468858629465103,0.315634936094284
AFMFEKWDDBTTOG-UHFFFAOYSA-N,AFMFEKWDDBTTOG,COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1182324290275573
AFOOEOMIYMJPMA-UHFFFAOYSA-N,AFOOEOMIYMJPMA,Cc1ccc(NC(=O)C2COc3ccccc3O2)c(C)c1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.2451831847429275
AFYCPQBUUSDCLM-UHFFFAOYSA-N,AFYCPQBUUSDCLM,CCOC(=O)C(C)c1n[nH]c(=O)c2ccccc12,geom_drugs,True,batch7,0.9970521926879884,0.0166935287415981,0.045436430722475,0.0
AFZLWJDRFLEHKN-UHFFFAOYSA-N,AFZLWJDRFLEHKN,Cc1ccc(C)c(CNC(=O)Nc2ccccc2)c1,geom_drugs,True,batch7,1.0,0.0046737408265471,0.0429870523512363,0.1101495996117591
AGBPAAIJQBXSJG-UHFFFAOYSA-N,AGBPAAIJQBXSJG,CC1(C)CNC(=O)c2sc(N3CCOCC3)nc2C1,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.7002343535423279
AGHMTPNCEXSVKE-UHFFFAOYSA-O,AGHMTPNCEXSVKE,CC(=O)c1cc(C[NH+]2CCCCC2)cc(OC(C)C)c1,geom_drugs,True,batch7,1.0,0.1300782561302185,0.1313032209873199,0.6167888045310974
AGIMLGKVEALJQE-UHFFFAOYSA-N,AGIMLGKVEALJQE,CC1=C([N+](=O)[O-])C(c2ccccc2Cl)NC(=O)N1,geom_drugs,True,batch7,0.8073705434799194,0.0027692522853612,0.0419221259653568,0.2864630222320556
AGVZGHDKEWUKPG-UHFFFAOYSA-N,AGVZGHDKEWUKPG,O=C(Cc1ccccc1)N1CCN(C2CCCC2)CC1,geom_drugs,True,batch7,1.0,0.0960809811949729,0.1190528348088264,0.305678516626358
AHEKVNKLJMHRES-SFQUDFHCSA-N,AHEKVNKLJMHRES,Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/O,geom_drugs,True,batch7,0.4985260963439941,0.0399888157844543,0.1819165796041488,0.9607722163200378
AHTOPYJXJBLILF-UHFFFAOYSA-N,AHTOPYJXJBLILF,Cc1ccccc1OCCCCN1CCCCC1,geom_drugs,True,batch7,1.0,0.0138402776792645,0.1258105337619781,0.0
AHUDIZFOZODGJA-UHFFFAOYSA-N,AHUDIZFOZODGJA,Cc1cccc(N2CN(Cc3cccnc3)CNC2=S)c1C,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.4282810091972351
AHVQWBLWCDQFQM-UHFFFAOYSA-N,AHVQWBLWCDQFQM,COc1ccc(CC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch7,1.0,0.1377424150705337,0.1383210867643356,0.8477879166603088
AHWONPJLHQVHGO-UHFFFAOYSA-O,AHWONPJLHQVHGO,CC[NH+](CC)C(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2,geom_drugs,True,batch7,0.9792460799217224,0.0858001857995987,0.1253013759851455,0.339469164609909
AHYPQQDJTFMEJW-VGOFMYFVSA-N,AHYPQQDJTFMEJW,CN(C)/C=N/c1nc(-c2ccc3c(c2)OCO3)cs1,geom_drugs,True,batch7,0.9192217588424684,0.0018769258167594,0.1543112993240356,0.2844401895999908
AIDRHYDXCFOZGK-UHFFFAOYSA-N,AIDRHYDXCFOZGK,Cc1ccc(-c2csc(N=C(N)N)n2)c(C)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2841395139694214
AIGPQSVZUISQKQ-UHFFFAOYSA-N,AIGPQSVZUISQKQ,Fc1ccc(Br)cc1C1C=C(c2ccc(Br)s2)Nc2ncnn21,geom_drugs,True,batch7,0.6233790516853333,0.0,0.0,0.4120352268218994
AIHRXFBSORYXBX-UHFFFAOYSA-N,AIHRXFBSORYXBX,O=C(Nc1ccccc1)OC1CCS(=O)(=O)C1,geom_drugs,True,batch7,1.0,0.0200436506420373,0.045787863433361,0.0
AILABAORQPYBIK-UHFFFAOYSA-N,AILABAORQPYBIK,CC(=O)Nc1ccc(N2C(=O)CSC2c2c(F)cccc2Cl)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.452638566493988
AIRZTBADPLSAJV-UHFFFAOYSA-N,AIRZTBADPLSAJV,Cc1cc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)n(-c2ccccc2)n1,geom_drugs,True,batch7,0.7956299185752869,0.0,0.0,0.2073320746421814
AISKCDPCQTXMGZ-UHFFFAOYSA-O,AISKCDPCQTXMGZ,O=c1[nH]c2ccccc2n1CCC[NH+]1CCCCC1,geom_drugs,True,batch7,1.0,0.0264438018202781,0.0612585917115211,0.0
AJABPPIXDGMZJO-UHFFFAOYSA-N,AJABPPIXDGMZJO,Nc1nc(Nc2ccc(Cl)cc2Cl)nc(C(F)(F)F)n1,geom_drugs,True,batch7,0.9168045520782472,0.0032051242887973,0.0124779241159558,0.5353468060493469
AJHXEEHTUCOXPY-UHFFFAOYSA-N,AJHXEEHTUCOXPY,O=C(NC1CCCCC1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0431059263646602,0.0433508306741714,0.6424887776374817
AJNJADCNHQHEFK-UHFFFAOYSA-N,AJNJADCNHQHEFK,Clc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
AKFFIZBZJYPMQQ-NTEUORMPSA-N,AKFFIZBZJYPMQQ,CC1(C)CC(=O)C/C(=N\NC(=O)c2cccs2)C1,geom_drugs,True,batch7,0.8754721879959106,0.0,0.0,0.1830851137638092
AKMKIDOGCSRKEI-UHFFFAOYSA-O,AKMKIDOGCSRKEI,CC1CCC(N2CC[NH+](S(C)(=O)=O)CC2)CC1,geom_drugs,True,batch7,0.8276538848876953,0.0800023451447486,0.0804937556385994,0.631381094455719
AKZQNZISVBWBTF-UHFFFAOYSA-N,AKZQNZISVBWBTF,COc1cccc(C(=O)Nc2cccc(SC)c2)c1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.1760134100914001
AKZXAXJJRFXINX-UHFFFAOYSA-N,AKZXAXJJRFXINX,Cn1cnc([N+](=O)[O-])c1Nc1ccccc1O,geom_drugs,True,batch7,0.3988208770751953,0.0172522850334644,0.0503601469099521,0.7602212429046631
ALDHSIAJRPJRNA-NTEUORMPSA-N,ALDHSIAJRPJRNA,COc1ccc(/C=N/NC(C)(C)C)c(OC)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7413671612739563
ALGMWJWTYDUDRY-UHFFFAOYSA-N,ALGMWJWTYDUDRY,Cc1ccnc(NC(=O)Nc2ccc(Br)cc2Cl)c1,geom_drugs,True,batch7,0.9767688512802124,0.0132914157584309,0.0434540808200836,0.8675493001937866
ALHBJBCQLJZYON-PFSRBDOWSA-N,ALHBJBCQLJZYON,NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.124270386993885,0.1413824260234832,0.5235509872436523
ALJQGHFZZAHCTB-UHFFFAOYSA-N,ALJQGHFZZAHCTB,CCCCC(CCCCl)C(=O)Nc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6070828437805176
ALKOERFPFFHHNB-UHFFFAOYSA-O,ALKOERFPFFHHNB,C=CCOc1ccccc1C[NH2+]Cc1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.0627886056900024,0.1420886367559433,0.0
ALPABHREUMPPOX-UHFFFAOYSA-N,ALPABHREUMPPOX,COc1cc(C(=S)N2CCOCC2)cc(OC)c1O,geom_drugs,True,batch7,0.6501182317733765,0.0,0.0,0.445872962474823
ALSBLGNLDWLSQW-UHFFFAOYSA-N,ALSBLGNLDWLSQW,Cc1ccccc1N1C(=O)CC(c2c[nH]c3ccccc23)C1=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
ALSXZIRSQXGVLV-UHFFFAOYSA-N,ALSXZIRSQXGVLV,CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1315718293190002
ALUAZPTZCNGZGY-UHFFFAOYSA-N,ALUAZPTZCNGZGY,Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1,geom_drugs,True,batch7,0.8073705434799194,0.0,0.0,0.2093839198350906
ALVIZRMHYXRSAX-VOTSOKGWSA-N,ALVIZRMHYXRSAX,O=C(/C=C/c1ccccc1)NC(=S)N1CCSCC1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.4103243350982666
ALVVMUBVGMUFLS-UHFFFAOYSA-N,ALVVMUBVGMUFLS,O=C(CC(c1ccccc1)c1ccccc1O)N1CCCCC1,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.0
AMEKQAFGQBKLKX-UHFFFAOYSA-N,AMEKQAFGQBKLKX,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.4672454595565796
AMGIERXBNXMGNZ-UHFFFAOYSA-N,AMGIERXBNXMGNZ,Cc1nc(SCC(=O)N2CCc3ccccc32)n[nH]1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0695607587695121
AMKUTZRLOAXXMQ-UHFFFAOYSA-N,AMKUTZRLOAXXMQ,CCOC(=O)C1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch7,1.0,0.0757765173912048,0.0832939520478248,0.5323078632354736
AMNKJAAWVGWZAB-UHFFFAOYSA-N,AMNKJAAWVGWZAB,CC(C)Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch7,0.468513935804367,0.0,0.0,0.4071152806282043
AMOVQJGFXSLFSM-UHFFFAOYSA-N,AMOVQJGFXSLFSM,COc1ccc2oc(C(=O)NC(C)(C)C)c(C)c2c1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.6803706884384155
AMUXOLLPCKRGOL-UHFFFAOYSA-N,AMUXOLLPCKRGOL,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(F)c1,geom_drugs,True,batch7,0.6967204213142395,0.0003328556776978,0.0117384530603885,0.648260235786438
AMZSDOVHMZVCSI-LFIBNONCSA-N,AMZSDOVHMZVCSI,COc1cc(/C=N/N(C)c2ccccc2)ccc1O,geom_drugs,True,batch7,1.0,0.0,0.0,0.4403478503227234
ANEQQKLNDYNTER-UHFFFAOYSA-N,ANEQQKLNDYNTER,CC(Cc1cccs1)NCc1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0311432890594005,0.1293463259935379,0.1290464699268341
ANKSQBXBZFZZBE-UHFFFAOYSA-N,ANKSQBXBZFZZBE,CN(CC(=O)Nc1ccc(F)cc1Cl)Cc1cccs1,geom_drugs,True,batch7,1.0,0.1166076213121414,0.1204298138618469,0.4566636681556701
ANOXBSSEJWHJMV-UHFFFAOYSA-N,ANOXBSSEJWHJMV,CC1(C)CC2(CC(c3ccc(F)cc3)c3ccc(O)cc3O2)NC(=S)N1,geom_drugs,True,batch7,0.9220743179321288,0.0,0.0,0.1529022455215454
ANQJZAYIBOMBKB-UHFFFAOYSA-N,ANQJZAYIBOMBKB,COc1ccc(C(=O)NCC(C)C)c(OC)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
ANTIDILZQRMCJP-UHFFFAOYSA-N,ANTIDILZQRMCJP,O=C1COCCOCCOCC(=O)NCCN1,geom_drugs,True,batch7,0.3250591158866882,0.0,0.0,0.6694847345352173
ANZAZFFINQEQTC-UHFFFAOYSA-N,ANZAZFFINQEQTC,CCNc1nc(C)c2cc(Br)c(=O)n(CC)c2n1,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.2178877890110016
AODITVSKWJOXCT-UHFFFAOYSA-N,AODITVSKWJOXCT,O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccccc1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.3768697082996368
AODURBKQPXZTLP-UHFFFAOYSA-N,AODURBKQPXZTLP,COc1ccc(CC(=O)NCc2ccccc2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5962658524513245
AOQMKLMZECLOEZ-UHFFFAOYSA-N,AOQMKLMZECLOEZ,O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2,geom_drugs,True,batch7,0.520400881767273,0.0,0.0,0.3781322240829468
AOVWQNHSUJIFQB-UHFFFAOYSA-O,AOVWQNHSUJIFQB,c1ccc(-c2csc(N[NH2+]C3=NCCCCC3)n2)cc1,geom_drugs,True,batch7,0.7416861057281494,0.0640100091695785,0.1635724753141403,0.2110419273376464
APDYKMXCQISWFA-UHFFFAOYSA-N,APDYKMXCQISWFA,Cc1ccccc1C(=O)Nc1ccc(N(C)C)c2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
APFLXDPBXBODSI-UHFFFAOYSA-N,APFLXDPBXBODSI,Cc1ccc(NC(=O)CSc2ncccn2)cc1F,geom_drugs,True,batch7,0.7964256405830383,0.0,0.0,0.3854847252368927
APILDSXOVHTVRI-UHFFFAOYSA-N,APILDSXOVHTVRI,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.223357543349266
APLKWZASYUZSBL-PBHICJAKSA-N,APLKWZASYUZSBL,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.2275839298963546
APSKRXQLXFKZGD-UWRKFWHCSA-N,APSKRXQLXFKZGD,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,geom_drugs,True,batch7,0.9711086750030518,0.0060566794127225,0.0871501117944717,0.5299685001373291
APYOIVQZTSVOAN-UHFFFAOYSA-N,APYOIVQZTSVOAN,Cc1cc2cc(CNC(=O)c3cccs3)ccc2n1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.386585384607315
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BFPVDDRKYXLAJE-UHFFFAOYSA-N,BFPVDDRKYXLAJE,Cc1nc2ccccc2n1CCC(=O)Nc1cccc(F)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1085208728909492
BFTLMMDYORWBLZ-UHFFFAOYSA-N,BFTLMMDYORWBLZ,CCNC(=S)N1CCC(n2cnc3ccccc32)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6502121090888977
BGPIMMINNAGTHL-UHFFFAOYSA-N,BGPIMMINNAGTHL,Clc1ccc(CNC23CN4CN(CN(C4)C2)C3)c(Cl)c1,geom_drugs,True,batch7,1.0,0.1498376131057739,0.1500052660703659,0.9596797823905944
BGQNBLMMKFQELK-UHFFFAOYSA-N,BGQNBLMMKFQELK,O=C(CCC1CCCCC1)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1841068565845489
BGTNKZSKVGNTLI-UHFFFAOYSA-N,BGTNKZSKVGNTLI,O=C(CSc1cccc(C(F)(F)F)c1)NC(=O)c1ccccc1,geom_drugs,True,batch7,0.8932783007621765,0.0095680058002471,0.0118176313117146,0.6823868155479431
BGXNYKXTRJGWPP-UHFFFAOYSA-N,BGXNYKXTRJGWPP,CC1N(C)c2cc(NC(=O)c3ccco3)ccc2C1(C)C,geom_drugs,True,batch7,0.9410965442657472,0.0,0.0,0.579766571521759
BHJSQVIKIJQVTA-UHFFFAOYSA-N,BHJSQVIKIJQVTA,Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.0
BHMWVTLYVRUVCR-UHFFFAOYSA-N,BHMWVTLYVRUVCR,CCc1nc2ccccc2c(C(=O)Nc2cc(C)ccc2C)c1C,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.3977663218975067
BHOOPQZQRVONAL-UHFFFAOYSA-N,BHOOPQZQRVONAL,Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.5933764576911926
BHPUCSXYFCWZKO-UHFFFAOYSA-O,BHPUCSXYFCWZKO,c1ccc2c(OCCC[NH+]3CCCCCC3)cccc2c1,geom_drugs,True,batch7,1.0,0.0191545933485031,0.1164164692163467,0.0
BHSOUEBEUIAATC-UHFFFAOYSA-N,BHSOUEBEUIAATC,Clc1cccc(Cl)c1CN1CCN(c2ncccn2)CC1,geom_drugs,True,batch7,1.0,0.1091998070478439,0.1159180775284767,0.49214568734169
BIBMKVQBWQRNSS-UHFFFAOYSA-N,BIBMKVQBWQRNSS,CCn1cc(S(=O)(=O)Nc2cccnc2)cn1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.1256071627140045
BIFUFAHRSVLONH-UHFFFAOYSA-N,BIFUFAHRSVLONH,O=C(CNC(=O)c1ccc(Cl)cc1)NCC(F)(F)F,geom_drugs,True,batch7,0.9715290665626526,0.0067002945579588,0.0078843729570508,0.791592001914978
BIKGYNDBIAVRBG-UHFFFAOYSA-N,BIKGYNDBIAVRBG,O=C1CCC(O)CCN1CCSc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4721711277961731
BITRJGQDEGQXLN-UHFFFAOYSA-N,BITRJGQDEGQXLN,CCN1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1,geom_drugs,True,batch7,0.4466391503810882,2.3421378500643183e-05,0.1251092106103897,0.0472567677497863
BIXGHMHXOHEUNZ-UHFFFAOYSA-N,BIXGHMHXOHEUNZ,O=C(Nc1ccc(F)cc1)NC1CCCCCCC1,geom_drugs,True,batch7,1.0,0.0181541945785284,0.0420570112764835,0.2707680761814117
BJJGFQPFYFJGRC-UHFFFAOYSA-N,BJJGFQPFYFJGRC,CC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1,geom_drugs,True,batch7,0.8073705434799194,0.0,0.0,0.0053259613923728
BKCLCCAXJXPQSI-UHFFFAOYSA-N,BKCLCCAXJXPQSI,O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccccc1,geom_drugs,True,batch7,0.6719930768013,0.0,0.0,0.6981450319290161
BKCNBHKSEHFEMW-UHFFFAOYSA-N,BKCNBHKSEHFEMW,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1O)C2=O,geom_drugs,True,batch7,0.94516521692276,0.0460536479949951,0.1194915026426315,0.0
BKQHNAPNAZAKMC-UHFFFAOYSA-N,BKQHNAPNAZAKMC,Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1,geom_drugs,True,batch7,0.5463443398475647,0.0433898642659187,0.0438593924045562,0.4037428200244903
BKSDVDFJEAAKPV-UHFFFAOYSA-N,BKSDVDFJEAAKPV,COc1cc2c(cc1OC)C(c1cccc(Cl)c1Cl)CC(=O)N2,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.5303757786750793
BKZMRCCKRNYMKS-UHFFFAOYSA-N,BKZMRCCKRNYMKS,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,geom_drugs,True,batch7,0.7457547783851624,0.0003921254829037,0.0485125184059143,0.0
BLCZKTYVLGECAW-UHFFFAOYSA-N,BLCZKTYVLGECAW,Cc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1,geom_drugs,True,batch7,0.6201061010360718,0.0,0.0,0.6936848163604736
BLJHJUMEWLBWGM-UHFFFAOYSA-N,BLJHJUMEWLBWGM,O=c1cc(NCc2ccccc2)nc2n1CCCS2,geom_drugs,True,batch7,1.0,0.0,0.0,0.5619323253631592
BLOFRAZGMUZIPH-UHFFFAOYSA-N,BLOFRAZGMUZIPH,Cc1ccc(C)c(NC(=S)NNc2ccc(F)cc2F)c1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.4294982850551605
BLVNRNYSOFGQBE-UHFFFAOYSA-N,BLVNRNYSOFGQBE,CC(=O)OC1CC2(C)C(=O)CCC2C2CCc3cc(O)ccc3C12,geom_drugs,True,batch7,0.8195165395736694,0.0060941684059798,0.0433031022548675,0.6896200180053711
BLVYYAVHCIXTEX-UHFFFAOYSA-N,BLVYYAVHCIXTEX,O=C(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,1.0,0.0134773235768079,0.1393851935863495,0.2259394079446792
BMDBFMHHKOMMNN-UHFFFAOYSA-N,BMDBFMHHKOMMNN,Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)s1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.1254910081624984
BMELRMVLLCJZEK-UHFFFAOYSA-O,BMELRMVLLCJZEK,COCCCN1CC[NH+](C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch7,1.0,0.0211415961384773,0.1140216290950775,0.0
BMEVZNWMKVXKOD-UHFFFAOYSA-N,BMEVZNWMKVXKOD,COc1ccc(CC(=O)Nc2cccc3c2CCCC3)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8255842924118042
BMFPTCJZPSYBKD-UHFFFAOYSA-N,BMFPTCJZPSYBKD,COC(=O)c1sccc1-c1ccc(C(N)=O)o1,geom_drugs,True,batch7,0.6679243445396423,0.0033044931478798,0.0459195375442504,0.2938782572746277
BMRUUIFPMPTPJL-UHFFFAOYSA-N,BMRUUIFPMPTPJL,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccccc1,geom_drugs,True,batch7,0.8017104268074036,0.0,0.0,0.0
BNAIDYBVJVKVHN-UHFFFAOYSA-N,BNAIDYBVJVKVHN,Cc1cccc(NC(=S)NCCc2ccccc2)n1,geom_drugs,True,batch7,0.6719930768013,0.0,0.0,0.0
BNCOSJBYOFDSSY-UHFFFAOYSA-N,BNCOSJBYOFDSSY,Cc1ccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1,geom_drugs,True,batch7,1.0,0.0900095477700233,0.1412273496389389,0.4183192253112793
BNGGVBYWMGVDKV-UHFFFAOYSA-N,BNGGVBYWMGVDKV,CCn1c(NC(=O)C(C)C)c2ccccc2nc1=O,geom_drugs,True,batch7,0.7498234510421753,0.0003003367164637,0.0458200834691524,0.2392307966947555
BNNNWXDVDJMGKH-UHFFFAOYSA-N,BNNNWXDVDJMGKH,Cc1ccccc1OC(C)C(=O)Nc1cccnc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4856897592544555
BNOIOQXAEDMXOI-UHFFFAOYSA-O,BNOIOQXAEDMXOI,Cc1cc(C)c2sc(N(CC[NH+](C)C)C(=O)c3c(F)cccc3F)nc2c1,geom_drugs,True,batch7,0.9711086750030518,0.0006608455441892,0.1327927112579345,0.0
BNRFXWSJKVJVOF-UHFFFAOYSA-N,BNRFXWSJKVJVOF,O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch7,1.0,0.0098076602444052,0.0115181440487504,0.8766316175460815
BNRLEJDVPSLXNY-UHFFFAOYSA-N,BNRLEJDVPSLXNY,COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C,geom_drugs,True,batch7,0.5970152020454407,0.0,0.0,0.4364045262336731
BNTNXJBENZAGBR-VGOFMYFVSA-N,BNTNXJBENZAGBR,COC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1,geom_drugs,True,batch7,0.5463443398475647,0.0209302585572004,0.0247427280992269,0.5381582379341125
BNUZZYCUNSGQCG-UHFFFAOYSA-N,BNUZZYCUNSGQCG,O=C(NNC(=O)c1ccccc1F)c1cccc(Cl)c1,geom_drugs,True,batch7,0.8442438840866089,0.0,0.0,0.0
BODKIUXYWMOLCS-UHFFFAOYSA-N,BODKIUXYWMOLCS,Cc1nnc(SCCc2ccccc2)[nH]c1=O,geom_drugs,True,batch7,1.0,0.0562641732394695,0.1751616299152374,0.0
BOKSTEVBDOXAQL-UHFFFAOYSA-O,BOKSTEVBDOXAQL,O=C(CC[NH+]1CCCC1)Nc1ccc(Br)cc1,geom_drugs,True,batch7,1.0,0.0681580677628517,0.1565262079238891,0.0
BOLLCEWTPUWGGF-UHFFFAOYSA-N,BOLLCEWTPUWGGF,COc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
BOLOBYUMAPYVRC-UHFFFAOYSA-N,BOLOBYUMAPYVRC,CCNC(=S)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7228993773460388
BOPKXLLUZSPQTQ-UHFFFAOYSA-N,BOPKXLLUZSPQTQ,O=C(Nc1ccccc1F)c1ccc([N+](=O)[O-])s1,geom_drugs,True,batch7,0.991767406463623,0.0295920241624116,0.0624706447124481,0.3382291495800018
BOSUEWCVNFFBGV-VAWYXSNFSA-N,BOSUEWCVNFFBGV,O=C(/C=C/c1ccccc1)NCCc1ccccc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.2554710805416107
BOVLTZKDXYNXHY-UHFFFAOYSA-N,BOVLTZKDXYNXHY,COc1ccc(CNC(=O)c2cccnc2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7258498668670654
BOXUNRJUJOQKBW-UHFFFAOYSA-N,BOXUNRJUJOQKBW,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1,geom_drugs,True,batch7,0.7198113203048706,0.0226463228464126,0.0475759468972682,0.0
BPGIFUVAJFBCRK-UHFFFAOYSA-N,BPGIFUVAJFBCRK,Cc1ccc2cc(C)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1,geom_drugs,True,batch7,1.0,0.0253022499382495,0.1331755965948104,0.0
BPGSZOAGSRWDLA-UHFFFAOYSA-N,BPGSZOAGSRWDLA,CCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
BPHUVPJEWMUIOT-UHFFFAOYSA-N,BPHUVPJEWMUIOT,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2)c1C,geom_drugs,True,batch7,0.918005645275116,0.0096783908084034,0.1097637936472892,0.4686361849308014
BPPRTGWYYZBLLN-UHFFFAOYSA-O,BPPRTGWYYZBLLN,O=C(C[NH+]1CCCCC1)c1ccc(OC(F)F)cc1,geom_drugs,True,batch7,1.0,0.0256040059030056,0.0557814054191112,0.6909467577934265
BPWGWGHGYGRHAL-OVCLIPMQSA-N,BPWGWGHGYGRHAL,CS/C(N)=N/N=C/c1c(O)ccc2ccccc12,geom_drugs,True,batch7,0.6201061010360718,0.0,0.0,0.0779638290405273
BQFLTNJXPSGZML-UHFFFAOYSA-N,BQFLTNJXPSGZML,O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,1.0,0.0233247559517622,0.1352204531431198,0.290617287158966
BQKRFMRTBJNUEP-UHFFFAOYSA-N,BQKRFMRTBJNUEP,O=C(NCc1cccnc1)c1csc2c1CCCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.5285716652870178
BQNLHQMDPXDCJF-UHFFFAOYSA-N,BQNLHQMDPXDCJF,CC1CCC(CN2CCN=C2Nc2ccccc2)CC1,geom_drugs,True,batch7,0.9711086750030518,0.0413249433040618,0.0453045293688774,0.3270652294158935
BQSANNDUURUIHN-UHFFFAOYSA-N,BQSANNDUURUIHN,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1,geom_drugs,True,batch7,0.6967204213142395,3.3182314496116305e-07,0.011756476946175,0.0
BQUDRRHDBZVKPJ-UHFFFAOYSA-N,BQUDRRHDBZVKPJ,CCOC(=O)N1CCN(Cc2ccccc2F)CC1,geom_drugs,True,batch7,1.0,0.052701711654663,0.0866239517927169,0.3379816114902496
BQZSWENGYNFBOL-UHFFFAOYSA-N,BQZSWENGYNFBOL,Cc1ccc(N=C(NO)c2cnccc2C(F)(F)F)c(C)c1,geom_drugs,True,batch7,0.9711086750030518,0.0435518659651279,0.0814430266618728,0.4682469964027405
BQZVHVYRGYJIIM-VURMDHGXSA-N,BQZVHVYRGYJIIM,O=c1[nH]c(=S)[nH]c(O)c1/C=C1/C=c2ccccc2=N1,geom_drugs,True,batch7,0.7157426476478577,0.0,0.0,0.63377845287323
BRIUXVXTJDAITI-UHFFFAOYSA-N,BRIUXVXTJDAITI,Cn1c(N)c(C(=O)Nc2c(Cl)cccc2Cl)sc1=S,geom_drugs,True,batch7,0.9168045520782472,0.0,0.0,0.7600835561752319
BRNDFZWNWNSMHC-WDIPEOLASA-N,BRNDFZWNWNSMHC,CC(=O)N1C(c2ccccc2O)C[C@]2(C)CC(=O)NC12,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.0
BRZWUEDKXGVXDV-UHFFFAOYSA-N,BRZWUEDKXGVXDV,Cc1cccc(CNC(=O)c2ccccc2N)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
BSDWGNRHMVNAMC-UHFFFAOYSA-N,BSDWGNRHMVNAMC,CC(=O)c1cccc(NC(=O)N2CCCc3ccccc32)c1,geom_drugs,True,batch7,0.8454599976539612,0.0051990789361298,0.0403918921947479,0.1356473118066787
BSIXKFWZOQKKGU-UHFFFAOYSA-O,BSIXKFWZOQKKGU,CC12CCC3C(CCC4[NH+](CCO)CCC34C)C1CCC2O,geom_drugs,True,batch7,1.0,0.1229076907038688,0.1244356036186218,0.3786489069461822
BSOGYCPJWMOCCD-GXDHUFHOSA-N,BSOGYCPJWMOCCD,C/C(=N\O)C(=O)OC1CC(C)CCC1C(C)C,geom_drugs,True,batch7,1.0,0.0128805059939622,0.1006692871451377,0.9827162027359008
BSSCDFKRFPVMJQ-UHFFFAOYSA-N,BSSCDFKRFPVMJQ,N#Cc1ccsc1NC(=O)CN1CCCCCC1,geom_drugs,True,batch7,1.0,0.1209998205304145,0.1228812411427497,0.6253842711448669
BSSGOMQVTAQGKE-UHFFFAOYSA-N,BSSGOMQVTAQGKE,CCCCc1nc2n[nH]c(N)c2c2c1CCCC2,geom_drugs,True,batch7,0.6419808864593506,0.0,0.0,0.5158896446228027
BTDUFIHQHCMDDJ-UHFFFAOYSA-N,BTDUFIHQHCMDDJ,CCOc1ncccc1C(=O)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch7,0.7323927283287048,0.0,0.0,0.3538419008255005
BTESNTZLMUIWKG-UHFFFAOYSA-N,BTESNTZLMUIWKG,CCOc1ccccc1NC(=O)N1CCCc2ccccc21,geom_drugs,True,batch7,1.0,0.0185769293457269,0.0416457504034042,0.0
BTFHLQRNAMSNLC-UHFFFAOYSA-O,BTFHLQRNAMSNLC,C#CC[NH+](C)CCCOc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,1.0,0.0194342862814664,0.1306277960538864,0.2650809586048126
BTIQROIQLIVGNC-GZTJUZNOSA-N,BTIQROIQLIVGNC,O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
BTOJYCTUJJHANF-WMLDXEAASA-N,BTOJYCTUJJHANF,CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C,geom_drugs,True,batch7,1.0,0.0096813440322875,0.0398318395018577,0.1447784155607223
BTWXNZQCFPKMKW-UHFFFAOYSA-N,BTWXNZQCFPKMKW,CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,geom_drugs,True,batch7,1.0,0.027251286432147,0.1419225931167602,0.1845536082983017
BUBDJPVDFJRANO-UHFFFAOYSA-N,BUBDJPVDFJRANO,Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2816342115402221
BUHPYKNWOVNUMS-UHFFFAOYSA-N,BUHPYKNWOVNUMS,CC(=NC1CCCCC1)C1=C(O)c2ccccc2C1=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.2076147049665451
BUJFKTQPZUHBDL-UHFFFAOYSA-N,BUJFKTQPZUHBDL,Cc1c(C(=O)CN2CCOCC2)[nH]c2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
BUKQZJZSLPYEOY-UHFFFAOYSA-N,BUKQZJZSLPYEOY,COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,geom_drugs,True,batch7,0.7976417541503906,0.0008370422874577,0.0469602867960929,0.4171813726425171
BUMSXNJATSOSKX-UHFFFAOYSA-N,BUMSXNJATSOSKX,Fc1ccc(CNC(=S)NCc2cccc(Cl)c2)cc1,geom_drugs,True,batch7,0.9439491033554076,0.0,0.0,0.572019636631012
BUSKJINUTRECTE-UHFFFAOYSA-N,BUSKJINUTRECTE,Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
BUTKNTYVLIJWGY-UHFFFAOYSA-N,BUTKNTYVLIJWGY,CC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1,geom_drugs,True,batch7,1.0,0.0216217394918203,0.1216722950339317,0.3223531544208526
BUWMQTXKECMREG-UHFFFAOYSA-N,BUWMQTXKECMREG,CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3,geom_drugs,True,batch7,0.59416264295578,0.0,0.0,0.0
BUXYALCOOWVWNX-UHFFFAOYSA-O,BUXYALCOOWVWNX,CC(C)c1ccccc1OCCC[NH+]1CCCC1,geom_drugs,True,batch7,1.0,0.134084016084671,0.1358843445777893,0.8031989336013794
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CBLVOFHIHMDDAP-UHFFFAOYSA-N,CBLVOFHIHMDDAP,CCC1Sc2ccccc2N(CC(=O)NC2CC2)C1=O,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.1342995762825012
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CCASEKSAASJWGD-UHFFFAOYSA-N,CCASEKSAASJWGD,CC(=O)c1cccc(NC(=O)Nc2cccs2)c1,geom_drugs,True,batch7,0.8454599976539612,0.0064835725352168,0.0436225570738315,0.1668740063905716
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CCDISHCCSBCXAE-UHFFFAOYSA-O,CCDISHCCSBCXAE,O=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCc2ccccc2C1,geom_drugs,True,batch7,1.0,0.0217765867710113,0.1296251118183136,0.0
CCKKDJCJMOCIGA-UHFFFAOYSA-N,CCKKDJCJMOCIGA,O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch7,1.0,0.0,0.0,0.9395925402641296
CCKMCUUAZUYUCJ-UHFFFAOYSA-N,CCKMCUUAZUYUCJ,CCC(NC(=O)c1ccccc1O)c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8983259201049805
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CCXFQMZSQXHYKQ-UHFFFAOYSA-N,CCXFQMZSQXHYKQ,CCc1ccc(O)c(N=Cc2cccc(C)c2O)c1,geom_drugs,True,batch7,1.0,0.1322934776544571,0.1400548815727234,0.7128612399101257
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CEMWDBKNMIMGOU-UHFFFAOYSA-N,CEMWDBKNMIMGOU,Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(Br)c1,geom_drugs,True,batch7,1.0,0.0092796375975012,0.0095492014661431,0.6490136981010437
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CFYVRWGQGFBSSD-UHFFFAOYSA-N,CFYVRWGQGFBSSD,CC1(C)CN=C(N(Cc2ccccc2)C(=O)Nc2ccccc2)S1,geom_drugs,True,batch7,0.9232904314994812,0.0397350341081619,0.0422360599040985,0.379142165184021
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CGSFAAFREOQVKX-UHFFFAOYSA-N,CGSFAAFREOQVKX,Cc1cccc(NC(=O)C2CC(=O)OC23CCCC3)c1,geom_drugs,True,batch7,0.8454599976539612,0.000414276466472,0.0432769246399402,0.1774401515722274
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CHILCFMQWMQVAL-UHFFFAOYSA-N,CHILCFMQWMQVAL,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,geom_drugs,True,batch7,0.9548940062522888,0.000501386646647,0.0112989181652665,0.1714729964733123
CHLPBTYHUZCEQX-UHFFFAOYSA-N,CHLPBTYHUZCEQX,CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Br)CC1,geom_drugs,True,batch7,1.0,0.1404669135808944,0.1461701393127441,0.7597551345825195
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CHQXNPVEBQOTJA-UHFFFAOYSA-N,CHQXNPVEBQOTJA,CCCN1CCN(C(=O)c2ccccc2-c2nc3ccccc3s2)CC1,geom_drugs,True,batch7,0.7198113203048706,0.0010460263583809,0.1247229725122451,0.1124562174081802
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CHYIFIPQVQXJOU-UHFFFAOYSA-N,CHYIFIPQVQXJOU,Cc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1C,geom_drugs,True,batch7,1.0,0.112744428217411,0.1399444192647934,0.6739246845245361
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CIWRDWAUUPZWBL-UHFFFAOYSA-N,CIWRDWAUUPZWBL,CC(C)C(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,geom_drugs,True,batch7,0.8073705434799194,0.0,0.0,0.0316946357488632
CJDSIMNGKXVUAS-UHFFFAOYSA-N,CJDSIMNGKXVUAS,Cc1cccc(NC(=O)CCn2nc(C)cc2C)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3299643993377685
CJOZWYPAQFUNMT-UHFFFAOYSA-N,CJOZWYPAQFUNMT,C=CCc1c(Cl)nc(C)nc1NCc1ccccc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.5635813474655151
CJSBBECUJITPTA-UHFFFAOYSA-N,CJSBBECUJITPTA,Oc1c(Br)cc(C2N=C(c3ccccc3)NO2)cc1Br,geom_drugs,True,batch7,1.0,0.0,0.0,0.0600550472736358
CKBQIGHTRVEAAC-UHFFFAOYSA-N,CKBQIGHTRVEAAC,CCC(CC)NC(=O)c1ccc2nc[nH]c2c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
CKLZWCCPNQVFRA-UHFFFAOYSA-N,CKLZWCCPNQVFRA,CC(C)N(NC(=O)c1cccc2ccccc12)C(C)C,geom_drugs,True,batch7,1.0,0.0,0.0,0.2452758848667144
CKQDXSSFFLKDFN-UHFFFAOYSA-N,CKQDXSSFFLKDFN,COc1ccccc1CC(=O)NC1CCCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
CKTWSEFPYXPJJG-UHFFFAOYSA-N,CKTWSEFPYXPJJG,Cc1cccc(NP(C)(=O)c2nc3c(s2)CCCC3)c1,geom_drugs,True,batch7,0.7238799929618835,0.0,0.0,0.3312802612781524
CKYAOVHGGIPVSJ-UHFFFAOYSA-N,CKYAOVHGGIPVSJ,CC1=C(C(=O)N2CCOCC2)C(c2cccc3ccccc23)NC(=S)N1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1973737180233001
CKZSYNAGRBPZAA-UHFFFAOYSA-N,CKZSYNAGRBPZAA,CC(=O)Nc1ccc(CN2CCCCCCC2)cc1,geom_drugs,True,batch7,1.0,0.0652538239955902,0.1218780055642128,0.0
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CLASAYRVNJFDTB-FQEVSTJZSA-N,CLASAYRVNJFDTB,S=C1NC[C@H](CC2CCCCC2)N1CCc1cccc2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.4975539147853851
CLOJSIRZNDJBSW-XYOKQWHBSA-N,CLOJSIRZNDJBSW,C/C(=N\NC(=O)c1ccn(C)n1)c1ccco1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.0
CLUGLRBGSOIVLE-UHFFFAOYSA-N,CLUGLRBGSOIVLE,Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n[nH]1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6067324876785278
CMAKZYKJFVSLBM-UHFFFAOYSA-N,CMAKZYKJFVSLBM,COc1cc(NC(=O)c2ccccc2)cc(OC)c1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.0
CMNHXYAZDZPGGI-UHFFFAOYSA-N,CMNHXYAZDZPGGI,Cc1cccc(NC(=O)NC2CCCc3ccccc32)c1,geom_drugs,True,batch7,0.7716982960700989,0.015120156109333,0.0427304171025753,0.2117968201637268
CMSCSUOXMWPINP-UHFFFAOYSA-N,CMSCSUOXMWPINP,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c(C)o1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1204481348395347
CMXBLBDEIROVGW-UHFFFAOYSA-N,CMXBLBDEIROVGW,Cc1cnc(NC(=O)CSc2c(Cl)cccc2Cl)s1,geom_drugs,True,batch7,0.47258260846138,0.0,0.0,0.2334117889404297
CMYOELAEZMTMGH-UHFFFAOYSA-N,CMYOELAEZMTMGH,O=C1NN=C(c2ccccc2)CC1c1c[nH]c2ccccc12,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.7399777770042419
CNDXSKWUIWEEAS-UHFFFAOYSA-N,CNDXSKWUIWEEAS,Fc1ccc(N2CCN(Cc3cnc(Cl)s3)CC2)cc1,geom_drugs,True,batch7,1.0,0.0457072593271732,0.1376433670520782,0.1743747889995575
CNFMDDGDYAXBSJ-UHFFFAOYSA-N,CNFMDDGDYAXBSJ,c1ccc2[nH]c(SCCN3CCOCC3)nc2c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5479385256767273
CNUKCRQWTYDAEH-FQGSWJHASA-N,CNUKCRQWTYDAEH,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CC(C)OC(C)C4)[C@H]3C[C@@H]12,geom_drugs,True,batch7,1.0,0.0163230709731578,0.0726751983165741,0.4615893065929413
COERLGBXJVKIGX-UHFFFAOYSA-N,COERLGBXJVKIGX,CCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.3300707340240478
COIXADGTSRVNFP-UHFFFAOYSA-N,COIXADGTSRVNFP,CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)c1C,geom_drugs,True,batch7,0.9192217588424684,0.0015119216404855,0.0887186750769615,0.1706142276525497
COKBKFSTDQZKEH-UHFFFAOYSA-N,COKBKFSTDQZKEH,Cc1ccccc1Nc1ncc(C#N)c(N)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1197828277945518
CONGVSIUCCCFKA-UHFFFAOYSA-N,CONGVSIUCCCFKA,O=C(NCc1ccccn1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,0.8454599976539612,0.0200058929622173,0.0421049706637859,0.0
COTOPHGXEMPPEE-UHFFFAOYSA-N,COTOPHGXEMPPEE,NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,geom_drugs,True,batch7,0.7457547783851624,0.0006486275233328,0.0120370285585522,0.3341038525104522
COXKBBHKKZRRRM-UHFFFAOYSA-N,COXKBBHKKZRRRM,CCOc1cccc(N2C(=O)CC(=O)NC2=O)c1,geom_drugs,True,batch7,0.86733478307724,0.0292326547205448,0.0439977645874023,0.3092631697654724
COZSSXVMJMSTQW-UHFFFAOYSA-N,COZSSXVMJMSTQW,O=C(NCc1cccs1)c1noc2c1CCCC2,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.0
CPHFYPIHYVHCAM-UHFFFAOYSA-O,CPHFYPIHYVHCAM,O=C(COc1ccc2ccccc2c1)N1CC[NH2+]CC1,geom_drugs,True,batch7,1.0,0.1126016601920127,0.1522136032581329,0.6216114163398743
CPICQDAXAGSODF-UHFFFAOYSA-N,CPICQDAXAGSODF,COc1ccc(C(C)NC(=O)c2ccccc2)cc1,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.5115549564361572
CPLPKNRSYWIUDF-UHFFFAOYSA-O,CPLPKNRSYWIUDF,O=C(CN1C2=NCC[NH+]2c2ccccc21)c1ccc(Br)s1,geom_drugs,True,batch7,0.7490277290344238,0.0118732405826449,0.0495870783925056,0.3326822221279144
CPTBEHARMMXWAR-UHFFFAOYSA-N,CPTBEHARMMXWAR,COc1cc2c(cc1OC)CN(Cc1cccs1)CC2,geom_drugs,True,batch7,1.0,0.0420378036797046,0.138154461979866,0.0
CPXJADQXKOAHOP-UHFFFAOYSA-N,CPXJADQXKOAHOP,CC(C)Oc1ccc(C2NC(=O)NC2=O)cc1,geom_drugs,True,batch7,1.0,0.0227552130818367,0.0429747812449932,0.4335252940654754
CPXKBJJTCAILMC-UHFFFAOYSA-N,CPXKBJJTCAILMC,CCC(NC(=S)NC1CCCCC1)c1ccc(C)cc1,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.4854724109172821
CQERVFFAOOUFEQ-UHFFFAOYSA-N,CQERVFFAOOUFEQ,O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1,geom_drugs,True,batch7,1.0,0.0797355324029922,0.1374403238296508,0.4408729076385498
CQGMLLPWHNFHKU-UHFFFAOYSA-N,CQGMLLPWHNFHKU,O=C(Nc1ccccc1Oc1ccccc1)C1CCCC1,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.2942857146263122
CQJUZTSFAKPPDQ-UHFFFAOYSA-N,CQJUZTSFAKPPDQ,O=C(NN=C1CCCCC1)c1ccccc1-n1cccc1,geom_drugs,True,batch7,0.8754721879959106,0.0,0.0,0.2966392338275909
CQLNDXQKFYZEER-UHFFFAOYSA-N,CQLNDXQKFYZEER,Cc1cc(Cl)ccc1Nc1ncccc1C(N)=O,geom_drugs,True,batch7,0.8333140015602112,0.0,0.0,0.553163468837738
CRHWWLGKAQRXFX-UHFFFAOYSA-N,CRHWWLGKAQRXFX,O=S(=O)(NC(=NC1CCCC1)C(F)(F)F)c1ccccc1,geom_drugs,True,batch7,0.9715290665626526,0.00820735655725,0.0116486018523573,0.3344491124153137
CRKWRKJYTWXEFR-UHFFFAOYSA-N,CRKWRKJYTWXEFR,CCc1ccc(C(C)NC(=O)C2CCCO2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1010152548551559
CRUUIYIDIZATLS-UHFFFAOYSA-N,CRUUIYIDIZATLS,O=C1CSC(c2ccccc2)N1CC12CC3CC(CC(O)(C3)C1)C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.3605711162090301
CRWXYROJUWZFOO-UHFFFAOYSA-N,CRWXYROJUWZFOO,C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S,geom_drugs,True,batch7,0.9410965442657472,0.0,0.0,0.2621755301952362
CRYVJIQYXBVRIF-UHFFFAOYSA-N,CRYVJIQYXBVRIF,O=C(NNC(=O)c1cccs1)c1ccc(Cl)cc1,geom_drugs,True,batch7,0.6938678622245789,0.0,0.0,0.0
CSDHFPLBLAZQAS-UHFFFAOYSA-N,CSDHFPLBLAZQAS,Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3902298808097839
CSXZOGWWQNYZQR-UHFFFAOYSA-N,CSXZOGWWQNYZQR,CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-],geom_drugs,True,batch7,0.4466391503810882,0.0042172446846961,0.0129732443019747,0.6639302968978882
CTALCSJNAZILLT-UHFFFAOYSA-N,CTALCSJNAZILLT,Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C,geom_drugs,True,batch7,0.598231315612793,0.012457612901926,0.0455267317593097,0.206948384642601
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CTUFWTXJHOXANJ-UHFFFAOYSA-N,CTUFWTXJHOXANJ,O=C1OC(C(=O)Nc2nccs2)Cc2ccccc21,geom_drugs,True,batch7,0.6938678622245789,0.0106415105983614,0.0470418110489845,0.3433789014816284
CTUZRZDIZZPBCI-UHFFFAOYSA-N,CTUZRZDIZZPBCI,CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1,geom_drugs,True,batch7,0.7457547783851624,0.0034530877601355,0.0362894833087921,0.0939852893352508
CTWQZHUOKQIYSP-UHFFFAOYSA-N,CTWQZHUOKQIYSP,COc1ccc(C(C)(C)C)cc1NC(=O)C1CCCO1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1495367139577865
CUGZMSBAWFPYJV-UHFFFAOYSA-N,CUGZMSBAWFPYJV,O=C(NCc1ccccc1)c1noc2c1CCCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
CUILVPGDLGSLFT-UHFFFAOYSA-N,CUILVPGDLGSLFT,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,geom_drugs,True,batch7,0.9808375239372252,0.021278578788042,0.0426278784871101,0.0
CUOILHXFUIJEFJ-UHFFFAOYSA-N,CUOILHXFUIJEFJ,CC(=O)Nc1cc(C(F)(F)F)ccc1OCC1CCCO1,geom_drugs,True,batch7,0.9232904314994812,6.709583249175921e-05,0.0126881320029497,0.169707179069519
CUUDOECMUOESMY-UHFFFAOYSA-N,CUUDOECMUOESMY,CCOc1ccccc1NC(=S)NC1CCCCC1,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.2745082676410675
CUXNEHWLLUYBFR-UHFFFAOYSA-N,CUXNEHWLLUYBFR,O=C(NC1CCCC1)c1cc(-c2ccccc2)nc2ccccc12,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.0696794912219047
CVEMZNWFQHFLMM-UHFFFAOYSA-N,CVEMZNWFQHFLMM,CC(C)CN(CC(C)C)C(=O)Nc1ccccc1F,geom_drugs,True,batch7,0.8017104268074036,0.0354465395212173,0.0425700545310974,0.3446809947490692
CVFDUSPRRDVDAK-UHFFFAOYSA-N,CVFDUSPRRDVDAK,Clc1ccc(C(CCN2CCCC2)Cc2ccccc2)cc1,geom_drugs,True,batch7,1.0,0.0031424423214048,0.1442772299051284,0.0093127936124801
CVZIRDLTVVTXNF-UHFFFAOYSA-N,CVZIRDLTVVTXNF,O=C(C(=O)N1CCc2ccccc2C1)c1c[nH]c2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.1838934123516082
CWBGYMHRYGCGHN-UHFFFAOYSA-N,CWBGYMHRYGCGHN,C#CC(CC)(CC)NC(=O)NC1CCCCC1,geom_drugs,True,batch7,0.949233889579773,0.031125159934163,0.042578000575304,0.5169765949249268
CWBUJOJLMCSGCR-UHFFFAOYSA-N,CWBUJOJLMCSGCR,COc1ccc(NC(=O)COC(C)=O)cc1Cl,geom_drugs,True,batch7,0.8333140015602112,1.0540786206547637e-05,0.043025579303503,0.0
CWEZWUZFIMDYDQ-UHFFFAOYSA-N,CWEZWUZFIMDYDQ,CN(CCO)C(=O)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.2623510360717773
CWHDQNFPXGCUSM-UHFFFAOYSA-N,CWHDQNFPXGCUSM,Cc1ccccc1S(=O)(=O)NCC1CCCO1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3626012802124023
CWOSFKBOIRDKQC-UHFFFAOYSA-N,CWOSFKBOIRDKQC,CCCCNC(=S)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch7,0.953302562236786,0.0,0.0,0.0
CWVRUDVYHGCAGU-UHFFFAOYSA-N,CWVRUDVYHGCAGU,O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1F,geom_drugs,True,batch7,1.0,0.0,0.0,0.3858475089073181
CWWMXLJPEOSCPI-UHFFFAOYSA-O,CWWMXLJPEOSCPI,O=C(C[NH+]1CCCC1)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,1.0,0.0530376955866813,0.1391721069812774,0.600985586643219
CXHTWXWHAZQHTD-UHFFFAOYSA-N,CXHTWXWHAZQHTD,CC(=O)NNC(=O)c1cc2c3ccccc3n(C)c2s1,geom_drugs,True,batch7,0.7416861057281494,0.0,0.0,0.7306950092315674
CXSSXICKZGFHJU-UHFFFAOYSA-N,CXSSXICKZGFHJU,O=C(NC1CCCC1)c1c[nH]c2ccc(F)cc2c1=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.2221106141805648
CXWWUJNVIVTUIE-UHFFFAOYSA-N,CXWWUJNVIVTUIE,O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.4051598608493805
CXZXCGNXJUJTER-ZDLGFXPLSA-N,CXZXCGNXJUJTER,C/C(=N/NC(=O)c1cccc(Br)c1)C1CC2CCC1C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.1766311824321746
CYFFSGCIOJLBHD-UHFFFAOYSA-N,CYFFSGCIOJLBHD,Cc1ccc(CNC(=O)COc2ccc3c(c2)CCC3)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5310097336769104
CYFUKEROPIFLLI-UHFFFAOYSA-N,CYFUKEROPIFLLI,CCOP(=O)(c1ccccc1)C(O)c1ccc(F)cc1,geom_drugs,True,batch7,0.6967204213142395,0.0,0.0,0.2197587937116623
CYFVVKOTMFUSNH-UHFFFAOYSA-N,CYFVVKOTMFUSNH,CC(=O)N1C(Nc2ccc(Cl)cc2)CCN1c1ccccc1,geom_drugs,True,batch7,0.93301922082901,0.0,0.0,0.2554352581501007
CYPFZMCBQXVITP-LZYBPNLTSA-N,CYPFZMCBQXVITP,COc1ccccc1/C=N/Nc1nccnc1Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
CYTZPNCHOLYYRN-UHFFFAOYSA-N,CYTZPNCHOLYYRN,Cn1c(NC(=O)c2cccs2)cc(=O)n(C)c1=O,geom_drugs,True,batch7,0.9192217588424684,0.0062236646190285,0.0443067923188209,0.2592193186283111
CYVYKEJGHCCNPD-UHFFFAOYSA-N,CYVYKEJGHCCNPD,O=C(NC1CCCC1)C1CC(=O)N(c2ccccc2)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2884912490844726
CYWMDFAMEJLWPW-UHFFFAOYSA-N,CYWMDFAMEJLWPW,S=C(NN=C1CCCCCC1)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,0.9014156460762024,0.0,0.0,0.7478536367416382
CYWQJOZJOFXNFK-UHFFFAOYSA-O,CYWQJOZJOFXNFK,CC(C)(c1ccccc1)c1ccc(OCC[NH3+])cc1,geom_drugs,True,batch7,0.9711086750030518,0.0130801377817988,0.157559797167778,0.0697787553071975
CZAJFYYYLOONRQ-NVMNQCDNSA-N,CZAJFYYYLOONRQ,C/C(=N/NC(=O)c1ccc(Cl)cc1Cl)c1cccnc1,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.4855365455150604
CZASYEUBUDCXGG-UHFFFAOYSA-N,CZASYEUBUDCXGG,COc1ccc(CCC(C)Nc2ccccc2F)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6531568765640259
CZBGFFZKAMSORE-UHFFFAOYSA-N,CZBGFFZKAMSORE,O=C(c1ccsc1)N1CCCC(N2CCOCC2)C1,geom_drugs,True,batch7,1.0,0.1174467802047729,0.1174606755375862,0.7123945355415344
CZCPLPPLIHHGEL-UHFFFAOYSA-N,CZCPLPPLIHHGEL,CCn1ccc(C(=O)Nc2ccc3c(c2)CCC3)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4413416981697082
CZKYTNHOHJZWIE-UHFFFAOYSA-N,CZKYTNHOHJZWIE,Cc1cc(NC(=O)c2ccccc2O)nc(C)n1,geom_drugs,True,batch7,0.9151530861854552,0.0,0.0,0.6446338295936584
CZPHEYMHFHOUKP-UHFFFAOYSA-N,CZPHEYMHFHOUKP,Clc1ncc(CN2CCN(c3ccccc3)CC2)s1,geom_drugs,True,batch7,1.0,0.1333190202713012,0.1345919817686081,0.5365979075431824
CZTQAKFNSBXERD-UHFFFAOYSA-N,CZTQAKFNSBXERD,O=C(CC1CCC1)NC(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.5125182867050171
CZVBAGFPAHGMNX-UHFFFAOYSA-N,CZVBAGFPAHGMNX,Clc1cccc(NCc2nnc3n2CCCCC3)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8420443534851074
CZVZTURUOCRFHM-UHFFFAOYSA-N,CZVZTURUOCRFHM,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch7,0.7956299185752869,0.000354812684236,0.0126988980919122,0.6713635921478271
CZZQODMVFFVTMN-UHFFFAOYSA-N,CZZQODMVFFVTMN,OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0240913331508636,0.1356899440288543,0.10776998847723
CZZZDAZFMUNTJA-UHFFFAOYSA-N,CZZZDAZFMUNTJA,S=C(NCCc1ccncc1)Nc1ccccc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.8917753100395203
DAISTLSCYBRXJY-UHFFFAOYSA-N,DAISTLSCYBRXJY,COc1cc(OC)cc(C(=O)Nc2c(F)cccc2F)c1,geom_drugs,True,batch7,0.968676507472992,0.0,0.0,0.2384905517101287
DALMBCMCXHBFKE-UHFFFAOYSA-N,DALMBCMCXHBFKE,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)CC(=O)N2,geom_drugs,True,batch7,1.0,0.0,0.0,0.3516922891139984
DAMVKTIZCFHBCB-UHFFFAOYSA-N,DAMVKTIZCFHBCB,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccco1,geom_drugs,True,batch7,0.6339035630226135,0.0,0.0,0.6408268809318542
DBLSKRQNGDNNNQ-UHFFFAOYSA-N,DBLSKRQNGDNNNQ,Cc1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1,geom_drugs,True,batch7,0.9658239483833312,0.0,0.0,0.1916991770267486
DBNSIBYDNRZGPC-UHFFFAOYSA-N,DBNSIBYDNRZGPC,O=c1c2[nH]c3ccc(F)cc3c2ncn1CC1CCCO1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1653541624546051
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DBRJYTJSEBJYMI-UHFFFAOYSA-N,DBRJYTJSEBJYMI,Cc1ccc2nc(SCC(=O)c3ccc(Cl)s3)[nH]c2c1,geom_drugs,True,batch7,0.9548940062522888,0.0,0.0,0.8735243082046509
DBSAGBWGKCARMV-UHFFFAOYSA-N,DBSAGBWGKCARMV,COC(=O)C1=C(O)CSC1=Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,0.845880389213562,0.0242405571043491,0.0289767012000083,0.7642649412155151
DBYGRYMQFSHUBK-UHFFFAOYSA-N,DBYGRYMQFSHUBK,CC(=O)NC(CC(=O)N1CCCC1)c1ccccc1,geom_drugs,True,batch7,0.949233889579773,0.0,0.0,0.0
DCHMRKAITIPVLC-UHFFFAOYSA-N,DCHMRKAITIPVLC,CCCSc1nc2cc(C)c(C)cc2n1CC(C)O,geom_drugs,True,batch7,0.9970521926879884,0.0977114364504814,0.0980025008320808,0.6057060360908508
DCJHNCHHNUNCPX-XNTDXEJSSA-N,DCJHNCHHNUNCPX,C/C(=N\NC(=S)NC1CCCCC1)c1cccs1,geom_drugs,True,batch7,0.6719930768013,0.0,0.0,0.495259016752243
DCPORXIEYXSVRE-UHFFFAOYSA-N,DCPORXIEYXSVRE,OCCN1CCN(C(=S)c2ccc(Br)cc2)CC1,geom_drugs,True,batch7,1.0,0.032574787735939,0.1013507768511772,0.0
DCVVNDTUMUUPBX-UHFFFAOYSA-N,DCVVNDTUMUUPBX,COc1cc2c(cc1NC(=O)c1cccc(F)c1)CCCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.13823963701725
DDCCIGORNPGVJG-UHFFFAOYSA-N,DDCCIGORNPGVJG,O=S(=O)(NCc1ccco1)c1ccc(Cl)nc1,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.1675829887390136
DDFZWZOMOJAGID-UHFFFAOYSA-N,DDFZWZOMOJAGID,Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,geom_drugs,True,batch7,0.8754721879959106,0.1119521483778953,0.1406130641698837,0.4456165134906769
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DDWGKXQYIPYAKM-UHFFFAOYSA-N,DDWGKXQYIPYAKM,COc1ccnc(Oc2ccccc2)c1C(N)=O,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.4967658519744873
DDWVAUPWJALSHS-UHFFFAOYSA-N,DDWVAUPWJALSHS,Cc1cccc(-c2oc3ccccc3c2C#CCCCCO)c1,geom_drugs,True,batch7,0.8413913249969482,0.0,0.0,0.8436654210090637
DECCRUBOWDDGBB-UHFFFAOYSA-N,DECCRUBOWDDGBB,COc1cccc(OC)c1CC1SC(=O)NC1=O,geom_drugs,True,batch7,0.4466391503810882,0.0,0.0,0.4871186316013336
DEKNGTYNYQKWRH-UHFFFAOYSA-N,DEKNGTYNYQKWRH,CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.9025462865829468
DEQYSMOBGAWMAL-UHFFFAOYSA-N,DEQYSMOBGAWMAL,COC(=O)C1C(=O)NCC1c1ccc(OC)cc1,geom_drugs,True,batch7,1.0,0.0183374434709548,0.0463913492858409,0.7645999789237976
DERBQRRPHWJKMQ-UHFFFAOYSA-N,DERBQRRPHWJKMQ,Cc1cc(C)n(CC(=O)Nc2cccc(C(F)(F)F)c2)n1,geom_drugs,True,batch7,0.9232904314994812,8.685706234246027e-06,0.0121355075389146,0.0
DESVSDVPTMWSCX-UHFFFAOYSA-O,DESVSDVPTMWSCX,COC(=O)c1ccc(C[NH+]2CCSC2=N)cc1,geom_drugs,True,batch7,1.0,0.0294012371450662,0.1000075191259384,0.0
DFTYRYYXGZCRKV-UHFFFAOYSA-O,DFTYRYYXGZCRKV,CC[NH+](CC)CCOC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch7,1.0,0.0173714067786932,0.0742692649364471,0.9191296696662904
DGQXYIVRJSXMFF-RMKNXTFCSA-N,DGQXYIVRJSXMFF,O=C(/C=C/c1ccccc1)NNC(=O)C1CC1,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.0
DHAIHTADTTVAFV-UHFFFAOYSA-N,DHAIHTADTTVAFV,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccccc1Cl)CC2,geom_drugs,True,batch7,1.0,0.0703219100832939,0.1473355293273925,0.180287092924118
DHUZXFCDTUKFLS-UHFFFAOYSA-N,DHUZXFCDTUKFLS,Cc1cccc(NC(=O)C(C)SCc2ccccc2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.005797010846436
DIJBBFAJBIOJAT-UHFFFAOYSA-N,DIJBBFAJBIOJAT,COCCNC(=O)CN1c2ccccc2CC1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.5167229175567627
DINDKYCVVXFCMR-UHFFFAOYSA-N,DINDKYCVVXFCMR,CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1,geom_drugs,True,batch7,0.6241747736930847,0.0,0.0,0.0
DIONZVGMFIWOIF-UHFFFAOYSA-N,DIONZVGMFIWOIF,Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1,geom_drugs,True,batch7,0.9410965442657472,0.0170151721686124,0.0448797456920146,0.2672518491744995
DIVMDOLWRYXUNN-UHFFFAOYSA-N,DIVMDOLWRYXUNN,CCCCOC(=O)c1cc(Cl)c(O)c(OC)c1,geom_drugs,True,batch7,0.949233889579773,0.0436432063579559,0.0450810827314853,0.6433035135269165
DJJQLLJWAWMXSP-UHFFFAOYSA-N,DJJQLLJWAWMXSP,O=C(Nc1cccc2ccccc12)NC1Cc2ccccc2C1,geom_drugs,True,batch7,0.9711086750030518,0.0043394053354859,0.0431749671697616,0.1077819541096687
DJKNRCWSXSZACF-UHFFFAOYSA-N,DJKNRCWSXSZACF,CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.3329831957817077
DJPSCONZKNJHKI-UHFFFAOYSA-N,DJPSCONZKNJHKI,O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,geom_drugs,True,batch7,0.520400881767273,0.0,0.0,0.1218025833368301
DJQFWZZEDRTVFZ-UHFFFAOYSA-N,DJQFWZZEDRTVFZ,COC(=O)c1ccncc1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch7,0.6707769632339478,0.0003238608769606,0.0464726239442825,0.1027378812432289
DJSIHRSMAAHWEI-UHFFFAOYSA-N,DJSIHRSMAAHWEI,CC1=C(C)C(OCCBr)N(c2cc(O)c(Cl)cc2F)C1=O,geom_drugs,True,batch7,0.632687509059906,0.0,0.0,0.9760214686393738
DJSPGPZDNXCAFB-UHFFFAOYSA-N,DJSPGPZDNXCAFB,CC(C)(C)CC(C)(C)NC1=CC(=O)OC12CCCCC2,geom_drugs,True,batch7,1.0,0.0009658168419264,0.0461357235908508,0.2630618512630462
DJUMKJXVFMWXJU-UHFFFAOYSA-N,DJUMKJXVFMWXJU,COc1ccc(OC)c(NC(=O)Cn2cccc2)c1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.0
DJVYNAMGIBOBFU-UHFFFAOYSA-N,DJVYNAMGIBOBFU,COc1cc(SC)ccc1C(=O)Nc1ccccc1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.1995987296104431
DJXZMJWCDITTEO-UHFFFAOYSA-N,DJXZMJWCDITTEO,O=C(CCN1CCCCC1)c1ccc2c(c1)OCO2,geom_drugs,True,batch7,1.0,0.0583357959985733,0.1216891556978225,0.0
DKECOLWHOUNHGA-UHFFFAOYSA-N,DKECOLWHOUNHGA,CCN(c1ccccc1)C1(O)C(=O)c2ccccc2C1=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.0134883150458335
DKFNRSNSFSDSLH-UHFFFAOYSA-N,DKFNRSNSFSDSLH,CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3,geom_drugs,True,batch7,0.7498234510421753,0.0748477727174758,0.1521606594324112,0.0
DKJVLZWBRSUBKC-UHFFFAOYSA-N,DKJVLZWBRSUBKC,CC1(C)C(c2ccccc2)=NC(c2ccc(Br)cc2)N1O,geom_drugs,True,batch7,1.0,0.0,0.0,0.2298644334077835
DKVLLZFQSHHOCN-UHFFFAOYSA-N,DKVLLZFQSHHOCN,Cc1ccccc1NC(=S)NNC(=O)c1cccc(Br)c1,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.6074391007423401
DLIMHJASWFYFOX-UHFFFAOYSA-N,DLIMHJASWFYFOX,NC(=O)c1cccc(CC(=O)c2ccccc2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4047814607620239
DLULNHUKRUXZEH-UHFFFAOYSA-N,DLULNHUKRUXZEH,Cc1cc(NC(=O)C2(c3ccccc3)CCCC2)no1,geom_drugs,True,batch7,0.6719930768013,0.0,0.0,0.187560573220253
DLWOCFVRDZWCIK-UHFFFAOYSA-N,DLWOCFVRDZWCIK,CCC(=O)Nc1cc2c(cc1C(=O)CC)OCCO2,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.3589154481887817
DLWUZZMMXCRNMJ-DHDCSXOGSA-N,DLWUZZMMXCRNMJ,O=C(N/N=C\c1ccccn1)c1ccccc1O,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.7660751342773438
DLZUBMGMHUNDLF-UHFFFAOYSA-N,DLZUBMGMHUNDLF,CC12CC(C=O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
DMDBLUSZKQTXAP-UHFFFAOYSA-N,DMDBLUSZKQTXAP,Cc1ccc2c(CC(=O)NC3CCCc4ccccc43)coc2c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5193762183189392
DMDVDEHNWMBMDZ-UHFFFAOYSA-O,DMDVDEHNWMBMDZ,CC([NH2+]Cc1ccccc1O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,1.0,0.0353996641933918,0.0982076078653335,0.130243644118309
DMEADVRFQJABRK-UHFFFAOYSA-N,DMEADVRFQJABRK,CCCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.2321736514568328
DMLFSTOYYDTUGW-XNTDXEJSSA-N,DMLFSTOYYDTUGW,S=C(N/N=C/c1ccc(Br)cc1)N1CCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.257342517375946
DMLUQMJMYFWUGV-BQYQJAHWSA-N,DMLUQMJMYFWUGV,CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.017346765846014
DMPRDLOPHVEHAX-UHFFFAOYSA-N,DMPRDLOPHVEHAX,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C2CCSCC2)C1,geom_drugs,True,batch7,1.0,0.0364421010017395,0.05413568764925,0.3278869986534118
DMTDVNHHYWDIHE-UHFFFAOYSA-N,DMTDVNHHYWDIHE,CCN1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,geom_drugs,True,batch7,1.0,0.0928887948393821,0.12794990837574,0.4573336839675903
DMUABBMMFBSKOI-UHFFFAOYSA-N,DMUABBMMFBSKOI,CN(C)CC#CCC(O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch7,1.0,0.0002401399833615,0.1474084258079528,0.0
DMVMYPJFXWYROQ-UHFFFAOYSA-N,DMVMYPJFXWYROQ,C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1,geom_drugs,True,batch7,0.7279486656188965,0.0007796958670951,0.1630332767963409,0.0
DMXGFDSGVSISBY-UHFFFAOYSA-N,DMXGFDSGVSISBY,CN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1,geom_drugs,True,batch7,0.9970521926879884,0.1334697157144546,0.1379746794700622,0.8918701410293579
DMZIGUJFNVPVCA-UHFFFAOYSA-N,DMZIGUJFNVPVCA,COCCCNC(=S)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.4822910130023956
DNISEWKNJMJDAL-UHFFFAOYSA-N,DNISEWKNJMJDAL,CSc1ccc(C#N)cc1NC(=O)c1ccccc1C,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.0
DNLFUFFUKXVNDV-UHFFFAOYSA-N,DNLFUFFUKXVNDV,Cc1nn(CC(=O)Nc2ccccn2)c(C)c1Br,geom_drugs,True,batch7,0.9484381675720216,0.0,0.0,0.6880456209182739
DNMXQRMZDCZHGI-UHFFFAOYSA-N,DNMXQRMZDCZHGI,CC1CC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2S1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
DNYDSBPAGXPLLN-UHFFFAOYSA-O,DNYDSBPAGXPLLN,COc1ncnc2c1N=C1CC(C)(C)CC([NH3+])=C1S2,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.0
DNYWEYLVKVBVOX-UHFFFAOYSA-N,DNYWEYLVKVBVOX,CCN(CC)C(=O)C1CCCN(Cc2ccccc2C(F)(F)F)C1,geom_drugs,True,batch7,1.0,0.0449475795030593,0.0506220944225788,0.5247359871864319
DOGIMKFPUPJJDX-UHFFFAOYSA-N,DOGIMKFPUPJJDX,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.1768099069595337
DOGQVKFHBMNJGG-UHFFFAOYSA-N,DOGQVKFHBMNJGG,CCOC(=O)c1cnc2c(ccc3ccccc32)c1N,geom_drugs,True,batch7,1.0,0.0078511880710721,0.0481969937682151,0.3019867837429046
DOUSGGFJFBCVNW-UHFFFAOYSA-N,DOUSGGFJFBCVNW,CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1c1ccccc1C2=O,geom_drugs,True,batch7,0.86733478307724,0.0,0.0,0.5330182313919067
DPBYTJYDUICGCQ-UHFFFAOYSA-N,DPBYTJYDUICGCQ,COc1ccc(OCCN2CCOCC2)cc1,geom_drugs,True,batch7,1.0,0.0505482591688632,0.1368866115808487,0.2274600863456726
DPHZTCZRKHWRBE-UHFFFAOYSA-N,DPHZTCZRKHWRBE,CC1CCCC(N2CCN(C(=O)c3ccc(F)cc3)CC2)C1,geom_drugs,True,batch7,1.0,0.0982377827167511,0.1133109256625175,0.5080621242523193
DPJAVSCKVGBKCW-UHFFFAOYSA-N,DPJAVSCKVGBKCW,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(F)cc1,geom_drugs,True,batch7,0.7226638793945312,0.0,0.0,0.2901794612407684
DPNXCAIGIMLFBE-UHFFFAOYSA-N,DPNXCAIGIMLFBE,OCC1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1,geom_drugs,True,batch7,0.8017104268074036,0.0,0.0,0.9961353540420532
DPWCSNJIRWOIPT-UHFFFAOYSA-N,DPWCSNJIRWOIPT,FC(F)(F)c1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,1.0,0.0032066162675619,0.0117439543828368,0.659537672996521
DPZJCEADJIGIMS-UHFFFAOYSA-N,DPZJCEADJIGIMS,CCOc1ccc(NC(=O)c2ccncc2)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.7029631733894348
DQIHYJNLNFGSJS-UHFFFAOYSA-N,DQIHYJNLNFGSJS,O=C(NC1CC(=O)c2sccc21)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,0.7721186280250549,0.0043238885700702,0.0107606723904609,0.6751735806465149
DQMBJOGFJSJHGY-UHFFFAOYSA-N,DQMBJOGFJSJHGY,Clc1ccccc1CN1CCN(c2ncccn2)CC1,geom_drugs,True,batch7,1.0,0.0416667163372039,0.1239784136414527,0.0
DQOATNUCXVMNEJ-UHFFFAOYSA-N,DQOATNUCXVMNEJ,COc1cccc(C(C)NC(=O)C2CCCC2)c1,geom_drugs,True,batch7,0.949233889579773,0.0,0.0,0.109923779964447
DQTXAXKQLOODEX-UHFFFAOYSA-N,DQTXAXKQLOODEX,O=S(=O)(NCCO)c1cccc2cccnc12,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.803778886795044
DRAVTLCKENEKSN-UHFFFAOYSA-N,DRAVTLCKENEKSN,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch7,1.0,0.0035257039126008,0.0117668658494949,0.1930386424064636
DRFVIOAEJXHUGJ-SDNWHVSQSA-N,DRFVIOAEJXHUGJ,C=CCOc1ccc(/C(CC)=N/O)cc1OC,geom_drugs,True,batch7,0.8714034557342529,0.1817274838685989,0.1817409843206405,0.4964845776557922
DRQPJTGBUPUPFS-QGMBQPNBSA-N,DRQPJTGBUPUPFS,S=C(N/N=C/c1ccccc1Cl)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch7,0.8811323046684265,0.0,0.0,0.0
DRSWSIYULRPJJV-UHFFFAOYSA-N,DRSWSIYULRPJJV,S=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.0
DSBOLLUEOCNIHD-UHFFFAOYSA-N,DSBOLLUEOCNIHD,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c(=O)c2c1,geom_drugs,True,batch7,1.0,0.0130881164222955,0.1289704740047454,0.1355984956026077
DSIQRWIHYLASFA-UHFFFAOYSA-N,DSIQRWIHYLASFA,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccccc1,geom_drugs,True,batch7,1.0,0.0118522960692644,0.0119042368605732,0.7628528475761414
DSJASXHSXKGXPD-UHFFFAOYSA-N,DSJASXHSXKGXPD,CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC1,geom_drugs,True,batch7,0.8973469734191895,2.660601785464678e-05,0.1412074118852615,0.0
DSZPJKJPJDTSLT-MDWZMJQESA-N,DSZPJKJPJDTSLT,Cc1ccc(/C=N/NC(=O)Cc2cccs2)o1,geom_drugs,True,batch7,0.598231315612793,0.0,0.0,0.314278095960617
DTKOJTODGBOFDU-UHFFFAOYSA-N,DTKOJTODGBOFDU,CC(C)(C)NCc1cccn1-c1sc2c(c1C#N)CCCC2,geom_drugs,True,batch7,0.8714034557342529,0.0729440152645111,0.1142851710319519,0.6658724546432495
DTQNEFOKTXXQKV-HKUYNNGSSA-N,DTQNEFOKTXXQKV,COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1,geom_drugs,True,batch7,1.0,0.0105646476149559,0.1321502476930618,0.0
DTZWKYVREFMAJA-UHFFFAOYSA-N,DTZWKYVREFMAJA,CC1=CC(C)C2(CO)COC(c3ccc(O)cc3)C1C2C,geom_drugs,True,batch7,1.0,0.0,0.0,0.4760763645172119
DUACMAFSSZFOTM-UHFFFAOYSA-N,DUACMAFSSZFOTM,CCCCN1CN(Cc2ccco2)CNC1=S,geom_drugs,True,batch7,0.8535974025726318,0.0378674790263175,0.1500319540500641,0.0
DUAQZQPORVSDBZ-UHFFFAOYSA-N,DUAQZQPORVSDBZ,Nc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c(=O)n1,geom_drugs,True,batch7,1.0,0.0009240928920917,0.0428591407835483,0.0
DUCKEMVBRGEQAK-UHFFFAOYSA-N,DUCKEMVBRGEQAK,Cc1ccc(C)c2nc(Cl)c(C3NC(=O)c4ccccc4N3)cc12,geom_drugs,True,batch7,0.9548940062522888,0.0,0.0,0.934758961200714
DUHWNWJTZXGGBY-UHFFFAOYSA-N,DUHWNWJTZXGGBY,CCCCC(=O)Nc1cc(Cl)ccc1C(=O)O,geom_drugs,True,batch7,0.6817218661308289,0.0,0.0,0.5266277194023132
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DUPVGFMKXACAET-UHFFFAOYSA-N,DUPVGFMKXACAET,OC(CN1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21,geom_drugs,True,batch7,1.0,0.0519533343613147,0.1205207258462905,0.0
DUSHUSLJJMDGTE-UHFFFAOYSA-N,DUSHUSLJJMDGTE,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,geom_drugs,True,batch7,1.0,0.0,0.0,0.2966929078102112
DUYZDWUYRVALKD-UHFFFAOYSA-N,DUYZDWUYRVALKD,CCc1ccc(NC(=O)Nc2ccon2)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0114510115236043,0.0435809940099716,0.1835566163063049
DVALEDAZULCZHM-DHZHZOJOSA-N,DVALEDAZULCZHM,O=C1N/C(=C/c2ccc(Br)s2)C(=O)N1c1ccccc1,geom_drugs,True,batch7,0.8932783007621765,0.0251603331416845,0.0435371473431587,0.5298966765403748
DVEGOEBVVAIYHH-UHFFFAOYSA-N,DVEGOEBVVAIYHH,CNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7943294048309326
DVHRTOBMYARQBH-UHFFFAOYSA-N,DVHRTOBMYARQBH,COc1cccc(C(=O)NN2c3ccccc3CCc3ccccc32)c1,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.283208429813385
DVQAGGSBKSJPCJ-UHFFFAOYSA-N,DVQAGGSBKSJPCJ,CCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.3095449209213257
DWCJGYVSROLRDX-UHFFFAOYSA-N,DWCJGYVSROLRDX,Cc1ccc2c(c1)c1c(n2CC(O)CN2CCC(C)CC2)CCCC1,geom_drugs,True,batch7,1.0,0.0465597957372665,0.1186708360910415,0.0
DWFGGOFPIISJIT-UHFFFAOYSA-N,DWFGGOFPIISJIT,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1,geom_drugs,True,batch7,0.7461751699447632,0.0019933066796511,0.0106345489621162,0.9903401136398317
DWJDGOVIFATAQU-UHFFFAOYSA-N,DWJDGOVIFATAQU,CC12CN3CC(C)(CN(C1)C31C(=O)N(Cc3ccccc3)c3ccccc31)C2=O,geom_drugs,True,batch7,0.8714034557342529,0.0026868009008467,0.0956603437662124,0.0630217120051384
DWTIAWLYAPSZOF-ZDUSSCGKSA-N,DWTIAWLYAPSZOF,CCC(CC)CN1C(Nc2ccccc2)=NC[C@@H]1C,geom_drugs,True,batch7,0.8454599976539612,0.0157710835337638,0.0446236692368984,0.2100022584199905
DWTZCYQJCYKXHX-UHFFFAOYSA-N,DWTZCYQJCYKXHX,COc1cc(NC(=S)N2CCCC(C)C2)c(OC)cc1Cl,geom_drugs,True,batch7,0.9014156460762024,0.0,0.0,0.4970309436321258
DWUNLXVGULQRSB-AWKYBWMHSA-N,DWUNLXVGULQRSB,CC(O)[C@H]1CNCCN1CC1(c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0757511183619499,0.0786045342683792,0.5332546234130859
DWYBPGYHKQFRFK-UHFFFAOYSA-N,DWYBPGYHKQFRFK,Cc1c(-c2ccc(Br)cc2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch7,0.7968460321426392,0.0139595651999115,0.1808475703001022,0.5080810189247131
DXHJEQMKKBQGDG-UHFFFAOYSA-N,DXHJEQMKKBQGDG,CCc1cc2cc(C(=O)Nc3ccc(C)cc3)sc2s1,geom_drugs,True,batch7,0.9151530861854552,0.0,0.0,0.0
DXSLQNFMSYSAAD-UHFFFAOYSA-O,DXSLQNFMSYSAAD,CN=C([NH2+]C)SCc1nc2ccsc2c(=O)[nH]1,geom_drugs,True,batch7,0.6938678622245789,0.1060320809483528,0.1077815666794776,0.5537402629852295
DXTKBFJYTILFLZ-UHFFFAOYSA-N,DXTKBFJYTILFLZ,CC12CCC(C(=O)Nc3cccc(Cl)c3)(C(Br)C1=O)C2(C)C,geom_drugs,True,batch7,0.7076653242111206,0.0,0.0,0.3813882768154144
DXZUGEBKHROFSJ-UHFFFAOYSA-N,DXZUGEBKHROFSJ,O=C(c1ccc(Cl)cc1)C1CCCN(C2CCSCC2)C1,geom_drugs,True,batch7,1.0,0.1103312447667121,0.1110995933413505,0.639715313911438
DXZYHJARYCNAHJ-UHFFFAOYSA-N,DXZYHJARYCNAHJ,c1ccc2c(c1)COC(CNC1CCCCC1)OC2,geom_drugs,True,batch7,1.0,0.0632006973028183,0.1091840043663978,0.3590660989284515
DYFAVEUSJOCRDW-UHFFFAOYSA-N,DYFAVEUSJOCRDW,COC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C,geom_drugs,True,batch7,0.59416264295578,0.0178054831922054,0.0476480759680271,0.333536297082901
DYNXMDAIFXXRPE-UHFFFAOYSA-N,DYNXMDAIFXXRPE,N#Cc1ccccc1NC(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch7,1.0,0.0341515839099884,0.0419422462582588,0.9569212794303894
DYNYOPQNLHUZKT-UHFFFAOYSA-N,DYNYOPQNLHUZKT,Cc1cccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
DYXFIQVHWHJTNQ-UHFFFAOYSA-N,DYXFIQVHWHJTNQ,CN(C)C1=NC(N(C)C)=NP(N(C)C)(N(C)C)=N1,geom_drugs,True,batch7,0.4766512811183929,0.029024826362729,0.0450522601604461,0.342514306306839
DYXXOGCBRPLSFU-UHFFFAOYSA-N,DYXXOGCBRPLSFU,COC(=O)c1ccc(Sc2ccc(C)cc2)c(N)c1,geom_drugs,True,batch7,0.94516521692276,0.0001001659329631,0.049445703625679,0.1638866364955902
DZAYTJFRVLLLHV-UHFFFAOYSA-N,DZAYTJFRVLLLHV,O=C(Nc1ccc(F)cc1)c1sccc1SCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,0.8718238472938538,0.0049082897603511,0.010579315945506,0.0
DZBZFDIURHPMCQ-UHFFFAOYSA-N,DZBZFDIURHPMCQ,O=S1(=O)C=C(SCCN2CCCCC2)c2ccccc21,geom_drugs,True,batch7,1.0,0.074110560119152,0.1438979804515838,0.6942832469940186
DZQRHJBYIOEZHV-UHFFFAOYSA-N,DZQRHJBYIOEZHV,CCC1CN(C(=O)NCc2ccc(F)cc2)c2cc(Cl)ccc2O1,geom_drugs,True,batch7,1.0,0.0368580259382724,0.0401919521391391,0.3000468611717224
FAFJPFHCWCJPLQ-UHFFFAOYSA-N,FAFJPFHCWCJPLQ,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc2c(cc1Br)OCO2,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FAHGUATXASIQOI-UHFFFAOYSA-N,FAHGUATXASIQOI,O=C(NCc1cccs1)c1csc2c1CCCCC2,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.2509808838367462
FAODIJVFNDXZLK-UHFFFAOYSA-N,FAODIJVFNDXZLK,O=C(CSc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,1.0,0.0060012489557266,0.0104680145159363,0.5198183059692383
FAOKJMLDKCGWOD-UHFFFAOYSA-N,FAOKJMLDKCGWOD,COc1ccccc1N1CCN(C2CCC(C)CC2)CC1,geom_drugs,True,batch7,1.0,0.10015919059515,0.13015878200531,0.8602572679519653
FBKQWHLKZKWODU-UHFFFAOYSA-N,FBKQWHLKZKWODU,Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,geom_drugs,True,batch7,0.7445386648178101,0.0,0.0,0.0
FBLDLKCGBIMYJK-UHFFFAOYSA-N,FBLDLKCGBIMYJK,Cc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.4981920421123504
FBXPJUUKCUEZSN-UHFFFAOYSA-N,FBXPJUUKCUEZSN,Cn1ncc(Br)c1NC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,0.5755608081817627,0.012597544118762,0.0433587580919265,0.2554585933685303
FCDXYGHRQACESV-UHFFFAOYSA-O,FCDXYGHRQACESV,O=C(Cc1ccc(Cl)cc1)NCC[NH+]1CCCC1,geom_drugs,True,batch7,1.0,0.1359583735466003,0.1564082652330398,0.5190541744232178
FCQJUJSSRZVMKW-UHFFFAOYSA-N,FCQJUJSSRZVMKW,O=C(N(c1ccccn1)c1ccccn1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,1.0,0.0225739628076553,0.0851285606622695,0.2459582984447479
FCVJHTDBKGWGBI-UHFFFAOYSA-N,FCVJHTDBKGWGBI,O=C(NC1CCCCC1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.2342467755079269
FCWMWSGRELKPLH-UHFFFAOYSA-N,FCWMWSGRELKPLH,CC(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4757121205329895
FCXIZEWJCLHSPV-UHFFFAOYSA-N,FCXIZEWJCLHSPV,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCC2)O1,geom_drugs,True,batch7,0.9192217588424684,3.562269557733089e-05,0.0437409169971942,0.3424176573753357
FDEWNHZLVHMLEY-UHFFFAOYSA-N,FDEWNHZLVHMLEY,O=C1NC(=O)C(=Cc2ccc3ccccc3c2)C(=O)N1,geom_drugs,True,batch7,1.0,0.0223964601755142,0.0424498543143272,0.589547872543335
FDEXZUQUIVMUEQ-UHFFFAOYSA-N,FDEXZUQUIVMUEQ,Clc1cccc(OCCCCN2CCCCC2)c1,geom_drugs,True,batch7,1.0,0.0112056629732251,0.1251900494098663,0.2435820996761322
FDFBXCXQVDAQQD-UHFFFAOYSA-N,FDFBXCXQVDAQQD,CC1CCCCN1C(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch7,0.8211530447006226,0.0059228632599115,0.0060074566863477,0.512749433517456
FDGBKQZAMYTEPR-UHFFFAOYSA-N,FDGBKQZAMYTEPR,Cc1cccc2cc(CNCC3CCCO3)c(Cl)nc12,geom_drugs,True,batch7,1.0,0.0383954159915447,0.1429238021373748,0.4762705862522125
FDPLJSZYGQPCAR-UHFFFAOYSA-N,FDPLJSZYGQPCAR,CCOC(=O)C1CCCN(Cc2c(Cl)cccc2Cl)C1,geom_drugs,True,batch7,1.0,0.0170994941145181,0.0838340744376182,0.1778550595045089
FDRWJJADLYTHDW-UHFFFAOYSA-N,FDRWJJADLYTHDW,O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch7,0.8977673649787903,0.0023239345755428,0.0102072712033987,0.9427344799041748
FEGKNQQSTLDZBN-UHFFFAOYSA-N,FEGKNQQSTLDZBN,CC1=[N+]([O-])C(N2CCOCC2)C(O)(c2ccccc2)C1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.0900578275322914
FELGMEQIXOGIFQ-CYBMUJFWSA-N,FELGMEQIXOGIFQ,Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O,geom_drugs,True,batch7,1.0,0.1715317517518997,0.1808173656463623,0.7894150018692017
FEOUTXCSJHUHLP-UHFFFAOYSA-N,FEOUTXCSJHUHLP,O=C(CCc1ccccc1)NCc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3133143782615661
FEOXLCSUKXTKKP-UHFFFAOYSA-N,FEOXLCSUKXTKKP,O=C(C1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,0.953302562236786,0.079139657318592,0.0918372720479965,0.529720664024353
FFEJMKMYJLKOID-UHFFFAOYSA-N,FFEJMKMYJLKOID,CCOC(=O)c1ccc(NC(=O)C2CC2)cc1,geom_drugs,True,batch7,0.86733478307724,0.0419074445962905,0.0471013560891151,0.6518492102622986
FFJPRFLOIDXYDL-UHFFFAOYSA-N,FFJPRFLOIDXYDL,Cc1ccc(O)c(NC(=O)CSc2ccc(Cl)cc2)c1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.8369348049163818
FFLAXZVQLXTNCW-UHFFFAOYSA-N,FFLAXZVQLXTNCW,C=CCNC(=O)c1c(Br)cnn1-c1ccc(C)cc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.3647891581058502
FFNSTTWKONVLRN-UHFFFAOYSA-O,FFNSTTWKONVLRN,Cc1ccc(C(O)CN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch7,0.9232904314994812,0.0023207040503621,0.0513331554830074,0.1718338727951049
FFVGCUVFUWKYAQ-UHFFFAOYSA-N,FFVGCUVFUWKYAQ,COc1ccc(CNC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.3002200424671173
FFXVNEGIEKMEFL-UHFFFAOYSA-N,FFXVNEGIEKMEFL,COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.5554724931716919
FGBXTBGXTNACMU-ACCUITESSA-N,FGBXTBGXTNACMU,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1235971823334693
FGISYMLWVCSGRW-WUXMJOGZSA-N,FGISYMLWVCSGRW,Cc1nc(C)c(C(=O)N/N=C/c2ccco2)s1,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.0
FGNAPWDGOUVUBN-UHFFFAOYSA-O,FGNAPWDGOUVUBN,CN(C)CC[NH+](C)Cc1ccccc1Sc1cccc2ccccc12,geom_drugs,True,batch7,1.0,0.0055563473142683,0.1259351372718811,0.0
FGNYPSLGEUCLPH-UHFFFAOYSA-N,FGNYPSLGEUCLPH,CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1,geom_drugs,True,batch7,0.8413913249969482,0.0315715111792087,0.0478494092822074,0.7971222400665283
FGOHEVRTHQIYGO-VOTSOKGWSA-N,FGOHEVRTHQIYGO,O=C(N/C=C/c1ccco1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,0.7676295638084412,0.0436366274952888,0.0436603389680385,0.502036452293396
FGSFYFLCAWPLAX-UHFFFAOYSA-N,FGSFYFLCAWPLAX,COc1cc2c(cc1OC)C(c1ccccc1C)CC(=O)N2,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.5472332239151001
FGYFDVYWLZQBIL-UHFFFAOYSA-N,FGYFDVYWLZQBIL,CC(Cl)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.0
FGYJPPKMEBKHCL-UHFFFAOYSA-N,FGYJPPKMEBKHCL,CC1(C)CC(=O)C=C(NCc2ccc(Cl)c(Cl)c2)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2716603875160217
FHUBMNIOCZIWMP-UHFFFAOYSA-N,FHUBMNIOCZIWMP,CCCn1nnnc1NCc1ccccc1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FIBODPWDQHJZDK-UHFFFAOYSA-N,FIBODPWDQHJZDK,COc1cc2c(cc1OC)CN(Cc1ccc(C)cc1)CC2,geom_drugs,True,batch7,1.0,0.0584461353719234,0.1537005454301834,0.0
FIBWPSKPUDECSN-UHFFFAOYSA-O,FIBWPSKPUDECSN,Cc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc4ccccc4c3)nc12,geom_drugs,True,batch7,1.0,0.1038413718342781,0.103842981159687,0.7542738318443298
FIMBACCQNCEWEO-UHFFFAOYSA-N,FIMBACCQNCEWEO,O=S(=O)(NCc1ccccn1)c1ccccn1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.0
FIPQJCVHCSLGMW-UHFFFAOYSA-N,FIPQJCVHCSLGMW,CCc1ccc(C(=O)NNc2ccccc2F)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FISOCDHYKKYHJH-UHFFFAOYSA-O,FISOCDHYKKYHJH,CCCOc1ccc(C(C)=O)cc1C[NH+]1CCOCC1,geom_drugs,True,batch7,0.8195165395736694,0.0118168024346232,0.1240482777357101,0.2209485620260238
FIYHJTIJZUQAJY-KPKJPENVSA-N,FIYHJTIJZUQAJY,CC(C)n1cc(/C=C2/NC(=O)NC2=O)c2ccccc21,geom_drugs,True,batch7,0.7416861057281494,0.0244408082216978,0.0433251596987247,0.5949512124061584
FJCSASYXAUMHJA-UHFFFAOYSA-N,FJCSASYXAUMHJA,O=C1c2ccccc2C(=O)N1CCCn1ccnc1,geom_drugs,True,batch7,1.0,0.0539109520614147,0.1924892216920852,0.5243598818778992
FJDDSMSDZHURBJ-UHFFFAOYSA-N,FJDDSMSDZHURBJ,COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.3363793194293976
FJDNIGBGUJFUDB-UHFFFAOYSA-N,FJDNIGBGUJFUDB,S=C(NCCc1ccccc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch7,1.0,0.1156700104475021,0.1181152909994125,0.6596969962120056
FJGNHALODPZTPM-UHFFFAOYSA-N,FJGNHALODPZTPM,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.4090626239776611
FJHYVBYMGHMBRJ-UHFFFAOYSA-O,FJHYVBYMGHMBRJ,C=C(C)CC([NH2+]CCc1ccccc1)c1ccco1,geom_drugs,True,batch7,0.9711086750030518,0.0316959097981452,0.1150517463684082,0.2999175190925598
FJSJJGLCFFAROA-QOCHGBHMSA-N,FJSJJGLCFFAROA,Cc1cc(N/N=C2/CCCc3ccccc32)nc2ccccc12,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.0
FJUVTXZHVIHSFA-UHFFFAOYSA-N,FJUVTXZHVIHSFA,CCN1CCN(C(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1,geom_drugs,True,batch7,1.0,0.1069143712520599,0.1100410744547844,0.6943117380142212
FJXIFRYGOHHBGT-UHFFFAOYSA-N,FJXIFRYGOHHBGT,CC(=O)N/C(N)=N/c1nc2cc(C)ccc2o1,geom_drugs,True,batch7,0.8195165395736694,0.0440555810928344,0.044423434883356,0.5715146064758301
FJZDNPYEPPHCKQ-VMPITWQZSA-N,FJZDNPYEPPHCKQ,Cc1c(/C=C/C(=O)c2ccc(O)cc2)cnn1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FKQZCORYQDAYHQ-UHFFFAOYSA-N,FKQZCORYQDAYHQ,O=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1,geom_drugs,True,batch7,0.7935730814933777,0.0,0.0,0.0
FKRCJRUBEOOKLO-UHFFFAOYSA-N,FKRCJRUBEOOKLO,Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1,geom_drugs,True,batch7,1.0,0.0187376476824283,0.0451049469411373,0.2993835806846618
FLKSSJHSTLQJMJ-UHFFFAOYSA-N,FLKSSJHSTLQJMJ,CC1CCN(C2CCN(C(=O)c3ccccc3F)CC2)CC1,geom_drugs,True,batch7,1.0,0.0859650820493698,0.0872274488210678,0.884087085723877
FLNFCTXNCXCDID-UHFFFAOYSA-N,FLNFCTXNCXCDID,Cc1cccc(C)c1NC1=C(Cl)C(=O)OC1OC(C)C,geom_drugs,True,batch7,1.0,0.0472380742430686,0.0472781732678413,0.7106958627700806
FLSAYDXYMINGNG-UHFFFAOYSA-N,FLSAYDXYMINGNG,O=C(CF)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl,geom_drugs,True,batch7,0.3757299780845642,0.0,0.0,0.3025988936424255
FLSDNCCZQMDZDB-UHFFFAOYSA-N,FLSDNCCZQMDZDB,N#Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8866881728172302
FLTFZXWCRQPFBD-UHFFFAOYSA-N,FLTFZXWCRQPFBD,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCc2ccccc21,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FLWCWLLGMAQGGR-XPCCGILXSA-N,FLWCWLLGMAQGGR,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NC1CCCC1,geom_drugs,True,batch7,0.9751774072647096,0.0,0.0,0.3041760623455047
FLWUZWQCTGOIFK-UHFFFAOYSA-N,FLWUZWQCTGOIFK,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1,geom_drugs,True,batch7,0.6719930768013,2.9921091027063085e-07,0.0106538441032171,0.0
FLZMINOXPIKLBY-UHFFFAOYSA-N,FLZMINOXPIKLBY,NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O,geom_drugs,True,batch7,0.520400881767273,0.0118870278820395,0.0501821152865886,0.4052419662475586
FLZZBOLCTHTKJV-UHFFFAOYSA-N,FLZZBOLCTHTKJV,Cc1c(Cl)cccc1NC(=O)c1cccc(OC(F)F)c1,geom_drugs,True,batch7,0.8211530447006226,0.0028847805224359,0.0059422887861728,0.2893086075782776
FMIBKMZLLJLZNN-UHFFFAOYSA-N,FMIBKMZLLJLZNN,CCCCNC(=O)Cc1coc2ccc3ccccc3c12,geom_drugs,True,batch7,0.9751774072647096,0.0,0.0,0.0
FMSVBEHFAIKRNX-UHFFFAOYSA-N,FMSVBEHFAIKRNX,Nc1ccc(N=Nc2ccccc2Cl)c(N)n1,geom_drugs,True,batch7,0.8073705434799194,0.0,0.0,0.0
FMWBDSKWIPTIFS-UHFFFAOYSA-O,FMWBDSKWIPTIFS,Clc1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0112673137336969,0.1398909538984298,0.0
FMYJXJRULCYPCI-MDZDMXLPSA-N,FMYJXJRULCYPCI,O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccccc1,geom_drugs,True,batch7,0.9686915278434752,0.0,0.0,0.2524461150169372
FNANSWWPDQNWLD-UHFFFAOYSA-N,FNANSWWPDQNWLD,S=C(NCCC1=CCCCC1)Nc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FNCJFPLQBSHHID-QGMBQPNBSA-N,FNCJFPLQBSHHID,Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1,geom_drugs,True,batch7,0.7676295638084412,0.0,0.0,0.870161235332489
FNHJUHOZXLJSJE-UHFFFAOYSA-N,FNHJUHOZXLJSJE,CCOC(=O)CNc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch7,0.9974725842475892,0.0121829956769943,0.0250853728502988,0.5059282779693604
FNQRLYYVOWZEGL-UHFFFAOYSA-N,FNQRLYYVOWZEGL,O=C(c1ccc(Br)o1)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch7,0.8961308598518372,0.0163770988583564,0.0901872143149375,0.2752764821052551
FNUUDAAUCNUSRB-UHFFFAOYSA-N,FNUUDAAUCNUSRB,Cc1nn(C)cc1CNC(=O)c1cccc(Cl)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FNZACQYAMZZXAZ-UHFFFAOYSA-N,FNZACQYAMZZXAZ,CC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCC2,geom_drugs,True,batch7,0.2991156578063965,0.0003111959958914,0.0482398681342601,0.0
FNZDGGULSZWIDM-UHFFFAOYSA-O,FNZDGGULSZWIDM,COc1ccc(CC[NH2+]Cc2ccccc2F)cc1,geom_drugs,True,batch7,1.0,0.145870640873909,0.1497507840394973,0.7227444648742676
FOCLPSNTXOGURM-UHFFFAOYSA-N,FOCLPSNTXOGURM,CC(C)(C)Nc1nc(Cl)nc(NC(C)(C)C)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7817102670669556
FOFYTAQBFPAROM-UHFFFAOYSA-N,FOFYTAQBFPAROM,S=C(NCCc1ccccn1)Nc1ccccc1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.6389548778533936
FONKDHZMNZCADW-UHFFFAOYSA-N,FONKDHZMNZCADW,Cc1cc(C)cc(NC(=S)NCc2ccncc2)c1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.0
FOSVNSLAKJXTLM-UHFFFAOYSA-N,FOSVNSLAKJXTLM,CCc1ccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1480618119239807
FOTASIVLDPUVDI-UHFFFAOYSA-N,FOTASIVLDPUVDI,CCCN1C(=O)N(c2cccc(C)c2)C(C)(O)CC1(C)C,geom_drugs,True,batch7,1.0,0.0221014283597469,0.044528555124998,0.0
FOZKVQYIRKDVEM-NSHDSACASA-O,FOZKVQYIRKDVEM,Clc1ccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)cc1Cl,geom_drugs,True,batch7,1.0,0.1243245229125022,0.1616352051496505,0.4243656098842621
FPIJNHLMAJVZIV-UHFFFAOYSA-N,FPIJNHLMAJVZIV,O=C(CNC(=O)c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2471268624067306
FPZNXWMJASSBST-UHFFFAOYSA-O,FPZNXWMJASSBST,CCN1CC[NH+](CCOc2ccc(Cl)cc2)CC1,geom_drugs,True,batch7,1.0,0.0375418439507484,0.129072904586792,0.3016843795776367
FQDHBVVZKPNTAE-UHFFFAOYSA-N,FQDHBVVZKPNTAE,CCC(C)c1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.0
FQELSXKYURXBIN-UHFFFAOYSA-N,FQELSXKYURXBIN,COc1ccc(C(C#N)N2CCCCC2)cc1OC,geom_drugs,True,batch7,1.0,0.034064520150423,0.140796884894371,0.0
FQOAJFBSBGQWNM-UHFFFAOYSA-N,FQOAJFBSBGQWNM,Cc1cc(C)cc(OCC(=O)NC2CCCc3ccccc32)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4494231939315796
FQOFYBPLTZUEJC-UHFFFAOYSA-N,FQOFYBPLTZUEJC,Cc1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6360785961151123
FQOITVYFRAXELU-UHFFFAOYSA-N,FQOITVYFRAXELU,Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,geom_drugs,True,batch7,1.0,0.0907537266612052,0.1585925221443176,0.8402964472770691
FQPQCDCWEZMGBC-LFIBNONCSA-N,FQPQCDCWEZMGBC,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/O,geom_drugs,True,batch7,0.6460495591163635,0.0001700821303529,0.145004540681839,0.7073978781700134
FQTIIVLASVNVSP-UHFFFAOYSA-N,FQTIIVLASVNVSP,CC1C(c2ccccc2)N(C)CCC12NC(=O)NC2=O,geom_drugs,True,batch7,0.6201061010360718,0.0192804019898176,0.0430333390831947,0.0
FQYYVBIELGGTEL-UHFFFAOYSA-N,FQYYVBIELGGTEL,Cn1cc(CC(=O)NCc2ccc(F)cc2)c2ccccc21,geom_drugs,True,batch7,1.0,0.0,0.0,0.0475286655128002
FRCIYEULNJCLEJ-UHFFFAOYSA-N,FRCIYEULNJCLEJ,O=C(NC1CCCCC1)c1cc(C2CC2)on1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5774778127670288
FRDXDNIJUZTSFA-UHFFFAOYSA-N,FRDXDNIJUZTSFA,Cc1cc(=O)c(C(=O)O)cn1Nc1ccc(F)cc1,geom_drugs,True,batch7,0.8223690986633301,0.0019075357122346,0.0451133251190185,0.4226340651512146
FRZUVHDQPWEAFJ-UHFFFAOYSA-N,FRZUVHDQPWEAFJ,O=[N+]([O-])c1ccc(Cl)cc1NCC1CCCO1,geom_drugs,True,batch7,0.7757669687271118,0.0,0.0,0.4313403666019439
FSKCXIIEXDTKGV-NTEUORMPSA-N,FSKCXIIEXDTKGV,CSc1nccc(N/N=C/c2ccccc2)n1,geom_drugs,True,batch7,0.5722878575325012,0.0,0.0,0.0841459259390831
FSNSOIRVTRIDGK-UHFFFAOYSA-N,FSNSOIRVTRIDGK,COc1cccc(CN2CCCCC2C(=O)O)c1,geom_drugs,True,batch7,1.0,0.024269638583064,0.1384248733520507,0.0901114866137504
FSQBSBRJDGKUQC-UHFFFAOYSA-N,FSQBSBRJDGKUQC,CSc1ncccc1C(=O)NC1CCCCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2048650234937667
FSXVDMYYLNBNFE-UHFFFAOYSA-N,FSXVDMYYLNBNFE,O=C1c2cc(F)ccc2OC2(CCNCC2)C12CC(c1ccccc1)=NO2,geom_drugs,True,batch7,0.9192217588424684,0.0185076408088207,0.1481656432151794,0.5524275302886963
FTGYIFWMHPWALZ-UHFFFAOYSA-O,FTGYIFWMHPWALZ,CC(C[NH+]1CCCC1)OC(=O)c1ccc(Br)cc1,geom_drugs,True,batch7,1.0,0.0804982408881187,0.0815418362617492,0.4142945110797882
FTIQBIWISBUJTM-UHFFFAOYSA-N,FTIQBIWISBUJTM,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6570041179656982
FTKGGDDYJKDDDL-UHFFFAOYSA-N,FTKGGDDYJKDDDL,Cc1nn2c(NC(C)C)c3c(nc2c1-c1ccccc1)CCC3,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.3490213453769684
FTLVKPIQAUANGB-UHFFFAOYSA-N,FTLVKPIQAUANGB,Cc1ccc(NC(=S)NCCc2ccccc2)nc1,geom_drugs,True,batch7,0.6719930768013,0.0,0.0,0.0
FTNQVLZYOOGFMI-UHFFFAOYSA-N,FTNQVLZYOOGFMI,COc1cccc(C2=NCCc3cc4c(cc32)OCO4)c1OC,geom_drugs,True,batch7,0.8195165395736694,0.000875080935657,0.1494436860084533,0.0250437073409557
FTTRSCJYVWNKOU-UHFFFAOYSA-N,FTTRSCJYVWNKOU,CCC(=O)NC(=S)Nc1ccccc1C(=O)OC,geom_drugs,True,batch7,0.6201061010360718,0.0410866662859916,0.0476100482046604,0.5508338212966919
FTZAWRDHKONPGZ-UHFFFAOYSA-N,FTZAWRDHKONPGZ,Cc1ccccc1SCC(=O)NC1CCOC1=O,geom_drugs,True,batch7,0.8973469734191895,0.0073708076961338,0.0465791076421737,0.8446642756462097
FUKLJLAWEQBGGR-UHFFFAOYSA-N,FUKLJLAWEQBGGR,COc1ccc(C(=O)NNc2ccccc2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FUPQGUPBGVPQNP-UHFFFAOYSA-N,FUPQGUPBGVPQNP,O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0458029545843601,0.0460123121738433,0.4122840464115143
FUSKWFMIXSUSJN-UHFFFAOYSA-O,FUSKWFMIXSUSJN,c1ccc2c(c1)oc1c([NH2+]CC3CCCO3)ncnc12,geom_drugs,True,batch7,0.86733478307724,0.0,0.0,0.0
FUTBTNSFMPNQFN-UHFFFAOYSA-N,FUTBTNSFMPNQFN,CCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,geom_drugs,True,batch7,0.7445386648178101,0.0,0.0,0.3668946325778961
FUWGNCXUBXBIJH-UHFFFAOYSA-N,FUWGNCXUBXBIJH,CC(C)COC(=O)NC1c2ccccc2Oc2ccccc21,geom_drugs,True,batch7,0.9751774072647096,0.0213505905121564,0.0427012667059898,0.0
FUYOIHZUYLJNMJ-UHFFFAOYSA-N,FUYOIHZUYLJNMJ,COc1ccc(CN2CNc3nc4ccccc4n3C2)cc1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.0
FUZMULJCDAKXRP-UHFFFAOYSA-N,FUZMULJCDAKXRP,Cc1cc(C(=O)NN=C2CCCCC2)c2ccccc2n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FVDPMBKMZSQEEX-UHFFFAOYSA-N,FVDPMBKMZSQEEX,CC(C(=O)c1c[nH]c2ccccc12)N1CCc2ccccc2C1,geom_drugs,True,batch7,1.0,0.144243836402893,0.1453548520803451,0.5541661381721497
FVFCDYVWYSHVFT-UHFFFAOYSA-N,FVFCDYVWYSHVFT,COc1ccccc1NC(=S)NCc1ccccn1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.0
FVNFBBAOMBJTST-UHFFFAOYSA-O,FVNFBBAOMBJTST,O=C1NCC2(CC[NH+](CCc3ccccc3)CC2)O1,geom_drugs,True,batch7,1.0,0.0444600991904735,0.0712928101420402,0.4306102991104126
FVOSNBHZDIZZHR-UHFFFAOYSA-N,FVOSNBHZDIZZHR,Cc1nc2ccccc2n1CC(=O)NC1CCCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
FVWJYYTZTCVBKE-UHFFFAOYSA-N,FVWJYYTZTCVBKE,C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,geom_drugs,True,batch7,1.0,0.0,0.0,0.9343326091766356
FWEREVIPPYJLGY-UHFFFAOYSA-N,FWEREVIPPYJLGY,O=C(Cc1cccs1)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.5648422241210938
FWORVNCRGJKEGT-UHFFFAOYSA-N,FWORVNCRGJKEGT,Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCO3)s1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.0
FWWKLINXMRSEKX-UHFFFAOYSA-N,FWWKLINXMRSEKX,CCOC(=O)NC(O)C(=O)c1ccc(F)cc1,geom_drugs,True,batch7,0.7976417541503906,0.018993666395545,0.0440357774496078,0.6271665692329407
FWZLGEMXULQBBJ-UHFFFAOYSA-N,FWZLGEMXULQBBJ,NC(=S)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12,geom_drugs,True,batch7,0.2212852239608764,0.0,0.0,0.2676517963409424
FXGMNGSIOPLTGN-UHFFFAOYSA-N,FXGMNGSIOPLTGN,Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)NC(C)C)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0669663399457931
FXSDVFLZSBJOQD-GEVRCRHISA-N,FXSDVFLZSBJOQD,Fc1c(F)c(F)c(N/N=C/c2c[nH]c3ccccc23)c(F)c1F,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.2264277935028076
FYLCLHXIPKWGMC-UHFFFAOYSA-N,FYLCLHXIPKWGMC,OC1(CN2CCOCC2)C2CN3CCN(C2)CC1(c1ccccc1)C3,geom_drugs,True,batch7,0.8973469734191895,0.0375187583267688,0.1316170543432235,0.5117068290710449
FYLWAFHZTJOUEO-UHFFFAOYSA-N,FYLWAFHZTJOUEO,COC(=O)NNC(=S)NCc1ccc(C)cc1,geom_drugs,True,batch7,0.8714034557342529,0.029223445802927,0.045679323375225,0.7367932796478271
FZFFVMRPYYKQTI-OQLLNIDSSA-N,FZFFVMRPYYKQTI,C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1Br,geom_drugs,True,batch7,0.8754721879959106,0.0220949240028858,0.0453915148973465,0.0
FZRUWFMFUJBURS-UHFFFAOYSA-N,FZRUWFMFUJBURS,CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C1CCCCC1,geom_drugs,True,batch7,1.0,0.0204508583992719,0.0432071089744567,0.0
FZSPJBYOKQPKCD-UHFFFAOYSA-N,FZSPJBYOKQPKCD,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0266314931213855,0.119935043156147,0.0
FZUXHMMWERFWLL-UHFFFAOYSA-N,FZUXHMMWERFWLL,CCN(Cc1nc2ncccn2c1Br)C1CCCCC1,geom_drugs,True,batch7,1.0,0.0697517320513725,0.1213192492723465,0.8160232901573181
GALHEMLWLFKKEJ-UHFFFAOYSA-N,GALHEMLWLFKKEJ,Cc1cccc(NC(=O)CCc2ccccc2)c1C,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.2300463318824768
GAMAKCFRSIIMRP-KPKJPENVSA-N,GAMAKCFRSIIMRP,Cc1nnsc1C(=O)N/N=C/c1ccccc1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.1906990557909011
GAPUHAUTKDLULX-UHFFFAOYSA-N,GAPUHAUTKDLULX,O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F,geom_drugs,True,batch7,1.0,0.0050184833817183,0.0132515886798501,0.2406144440174102
GAYIDXLGESKJJC-UHFFFAOYSA-N,GAYIDXLGESKJJC,COc1cc(CN2CCCCCC2)cc(OC)c1O,geom_drugs,True,batch7,1.0,0.0591100119054317,0.1325396299362182,0.0
GBFZYSJJLLXQRP-UHFFFAOYSA-O,GBFZYSJJLLXQRP,N=C1c2ccccc2C[NH+]1NC(=O)c1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.1647643893957138,0.1764339953660965,0.3184525370597839
GBGBOSLZLNIUNX-LGMDPLHJSA-N,GBGBOSLZLNIUNX,CCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,geom_drugs,True,batch7,0.4985260963439941,0.0,0.0,0.3209262490272522
GBKWTIGALZCRAU-UHFFFAOYSA-N,GBKWTIGALZCRAU,CN(C)N(C)C(=O)C(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.598231315612793,0.0,0.0,0.2041226625442505
GCGAEQQLDFSEDI-UHFFFAOYSA-N,GCGAEQQLDFSEDI,O=C(c1csc2ccccc12)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,1.0,0.1323821246623993,0.1365891098976135,0.6172775626182556
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GCJYJXGHFYDHPZ-UHFFFAOYSA-N,GCJYJXGHFYDHPZ,O=C(NC1CCCC1)c1ccccc1OCc1ccccc1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.0
GCQGWYITLNNDEE-UHFFFAOYSA-N,GCQGWYITLNNDEE,COc1cc(CNc2cccc(F)c2)cc(Br)c1O,geom_drugs,True,batch7,0.9698926210403442,0.0,0.0,0.3726186454296112
GCWCOOOHUNHQFD-UHFFFAOYSA-N,GCWCOOOHUNHQFD,O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21,geom_drugs,True,batch7,0.6938678622245789,0.0,0.0,0.948808491230011
GDAHCVIMQPMWKX-UHFFFAOYSA-N,GDAHCVIMQPMWKX,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2Cl)N1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3845067322254181
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GDCWEMJYJAYGAB-UHFFFAOYSA-N,GDCWEMJYJAYGAB,CCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2,geom_drugs,True,batch7,0.8195165395736694,0.0203602630645036,0.0446978397667408,0.6187626123428345
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GDTDXZCMPQVDNX-UHFFFAOYSA-N,GDTDXZCMPQVDNX,COc1ccc(C(=O)NC2=NCCS2)c(OC)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6064426898956299
GDWROPGLHRRSTO-UHFFFAOYSA-N,GDWROPGLHRRSTO,CCCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.2030181586742401
GDXRSRCPMBCPJQ-UHFFFAOYSA-O,GDXRSRCPMBCPJQ,OC(C[NH2+]C1CCCC1)COc1ccccc1Br,geom_drugs,True,batch7,1.0,0.0154535640031099,0.1427943706512451,0.0
GECNDPHTALSUBH-UHFFFAOYSA-N,GECNDPHTALSUBH,Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCCCC1,geom_drugs,True,batch7,1.0,0.0003607526305131,0.011866352520883,0.3175857365131378
GEDPWGBSOCTDJR-UHFFFAOYSA-N,GEDPWGBSOCTDJR,CC1=NN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C1,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.5182205438613892
GEHPQIPXXNNTNF-UHFFFAOYSA-N,GEHPQIPXXNNTNF,CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.1607197672128677
GEHYBUOKRHWPOE-XYOKQWHBSA-N,GEHYBUOKRHWPOE,N#C/C(=C(\O)c1cc(Cl)sc1Cl)c1nc2ccccc2[nH]1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.1155903488397598
GEYFJRJQIXNMNW-UHFFFAOYSA-N,GEYFJRJQIXNMNW,O=C(CC1CCCC1)Nc1nc2ccccc2[nH]1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
GFKGLEINTDIAFX-UHFFFAOYSA-N,GFKGLEINTDIAFX,CNc1c([N+](=O)[O-])cnn1-c1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0226221643388271,0.0543705224990844,0.2592800557613373
GFKSIMTUOOJQFN-UHFFFAOYSA-N,GFKSIMTUOOJQFN,CCNC(=O)N1C(=O)C2(OCCO2)c2cc(Br)ccc21,geom_drugs,True,batch7,0.5244695544242859,0.011280364356935,0.0456300266087055,0.1630302965641021
GGEIBDPHTROCTM-UHFFFAOYSA-N,GGEIBDPHTROCTM,CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,geom_drugs,True,batch7,1.0,0.070118136703968,0.1488696932792663,0.0
GGOSFVJZLMOKOI-UHFFFAOYSA-N,GGOSFVJZLMOKOI,CC(C)N=C(NC#N)SCc1ccc(Br)cc1,geom_drugs,True,batch7,0.9484381675720216,0.0,0.0,0.2461824864149093
GGQYEDHDIGIHLS-UHFFFAOYSA-N,GGQYEDHDIGIHLS,CC(=O)c1cc2c(cc1NC(=O)C1CCC1)OCO2,geom_drugs,True,batch7,0.6938678622245789,0.0,0.0,0.1330891549587249
GHGHUOZEYULRLQ-UHFFFAOYSA-N,GHGHUOZEYULRLQ,CCCCn1c(CN2CCN(C)CC2)nc2ccccc21,geom_drugs,True,batch7,1.0,0.0803485065698623,0.1611018925905227,0.0
GHGSTUWROYJVTK-UHFFFAOYSA-O,GHGSTUWROYJVTK,CCOC(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1,geom_drugs,True,batch7,1.0,0.0507652759552001,0.0813314765691757,0.3536215424537658
GHTWVWGEDATQNQ-UHFFFAOYSA-N,GHTWVWGEDATQNQ,CCn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.5195878744125366
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GHXLWPCDRAJZJP-UHFFFAOYSA-N,GHXLWPCDRAJZJP,CC(NC(=O)CC1CCCCC1)c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
GIICTNPUJIMYDY-UHFFFAOYSA-O,GIICTNPUJIMYDY,CCCC[NH2+]C1c2ccccc2C(=O)N1Cc1ccccc1,geom_drugs,True,batch7,1.0,0.0569925531744957,0.1415258198976516,0.443293035030365
GIKIGLANZFTAQV-UHFFFAOYSA-N,GIKIGLANZFTAQV,FC(F)(F)c1cccc(N2CCN(Cc3ccoc3)CC2)c1,geom_drugs,True,batch7,1.0,0.0603792704641819,0.0630721971392631,0.3390225768089294
GJNQVEDQFTWNQK-UHFFFAOYSA-N,GJNQVEDQFTWNQK,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(O)cc1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.0
GJQRSVANRABPSC-UHFFFAOYSA-N,GJQRSVANRABPSC,Cc1ccccc1NCN1C(=O)C2CCC(C)(C1=O)C2(C)C,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
GJTBPXUBSCBNNW-UHFFFAOYSA-N,GJTBPXUBSCBNNW,CNC(=O)c1cc(C(=O)c2ccc(F)cc2Cl)c[nH]1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5444360375404358
GJUGUVNQIHINHW-UHFFFAOYSA-N,GJUGUVNQIHINHW,O=C(Nc1ccccc1)c1cnc2n(c1=O)CCS2,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.8571571111679077
GJUXIAJLOGPNCR-UHFFFAOYSA-N,GJUXIAJLOGPNCR,Cc1[nH]c2ccccc2c1C(=O)CN1CCC(C)CC1,geom_drugs,True,batch7,1.0,0.0519875921308994,0.0734729543328285,0.3479752540588379
GKDGDWUNKILCGB-UHFFFAOYSA-N,GKDGDWUNKILCGB,COc1cc2c(cc1OC)C(c1ccc(C)cc1)NC(=O)C2,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.2861218452453613
GKDIUTVPBIKIRM-UHFFFAOYSA-N,GKDIUTVPBIKIRM,Cc1cc(C)cc(NC(=O)C2(c3cccs3)CCOCC2)c1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.0
GKIDOQNVPKGBJM-UHFFFAOYSA-N,GKIDOQNVPKGBJM,O=C(Nc1ncccc1Cl)C1COc2ccccc2O1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.2372257262468338
GKLDSHJWEFVOCI-UHFFFAOYSA-N,GKLDSHJWEFVOCI,Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1,geom_drugs,True,batch7,0.968676507472992,0.0,0.0,0.1227730065584182
GKPAAJQTFASXRJ-UHFFFAOYSA-O,GKPAAJQTFASXRJ,Cn1cc(C(=O)NC[NH+]2CCCCC2)c2ccccc21,geom_drugs,True,batch7,1.0,0.028920941054821,0.1414323598146438,0.9735089540481568
GKQAXDYFHYRLSD-UHFFFAOYSA-N,GKQAXDYFHYRLSD,O=C(NC(=S)NCc1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.9410965442657472,0.0,0.0,0.7763040065765381
GKVYYJGTKBSWLU-UHFFFAOYSA-N,GKVYYJGTKBSWLU,O=C(CC1CCOCC1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
GLRYEKZAKBJMNV-UHFFFAOYSA-N,GLRYEKZAKBJMNV,CC1(Cc2ccc3c(c2)OCO3)NC(=O)NC1=O,geom_drugs,True,batch7,1.0,0.0247303266078233,0.0424180701375007,0.4431056380271911
GLSNJLAAGXXXBT-UHFFFAOYSA-N,GLSNJLAAGXXXBT,CC1CCN(CC(=O)NCc2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0602928362786769,0.1137833148241043,0.8326716423034668
GLWDVRWHOISKJK-MDWZMJQESA-N,GLWDVRWHOISKJK,Cn1ccc(C(=O)N/N=C/c2ccncc2)n1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.4381307065486908
GMBVVHXSKFASRR-UHFFFAOYSA-N,GMBVVHXSKFASRR,NC(=O)CC1Nc2cccc3cccc(c23)NC1=O,geom_drugs,True,batch7,0.520400881767273,0.0,0.0,0.4215691089630127
GMNVFEWSZLMHGA-UHFFFAOYSA-N,GMNVFEWSZLMHGA,COc1cccc(C(=O)NCCC2=CCCCC2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.9622946977615356
GMOQZXFQYPFUDV-YBFXNURJSA-N,GMOQZXFQYPFUDV,Oc1ccc2ccccc2c1/C=N/c1nc2c(s1)CCCC2,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.9288934469223022
GMVUKSOBWYCISP-UHFFFAOYSA-N,GMVUKSOBWYCISP,O=C1OCc2ccc(NC(=O)C3CCCCC3)cc21,geom_drugs,True,batch7,1.0,0.0024724358227103,0.0488168969750404,0.5512470006942749
GMZPDTFOQPSUNC-UHFFFAOYSA-O,GMZPDTFOQPSUNC,N=C(c1cccc([N+](=O)[O-])c1)[NH+]1CCCCC1,geom_drugs,True,batch7,0.8754721879959106,0.0247453432530164,0.1647224277257919,0.1817021965980529
GNCUTQRLRAOMGB-UHFFFAOYSA-N,GNCUTQRLRAOMGB,COc1ccccc1CNC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.404852420091629
GNEFHPCNRHACIX-UHFFFAOYSA-N,GNEFHPCNRHACIX,CCc1cc2cc(C(=O)Nc3ccc(F)cc3)sc2s1,geom_drugs,True,batch7,0.9151530861854552,0.0,0.0,0.0
GNPJUCCHELBILV-UHFFFAOYSA-N,GNPJUCCHELBILV,O=c1[nH]c(CN2CCCCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2,geom_drugs,True,batch7,0.8276538848876953,0.070837490260601,0.1417131721973419,0.0
GNQDCTJOGTWVHW-UHFFFAOYSA-N,GNQDCTJOGTWVHW,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCOCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3305795788764953
GNYBZJNZPUVOJU-UHFFFAOYSA-N,GNYBZJNZPUVOJU,Cc1cc(Nc2c(C#N)c(N)nn2C)ccc1F,geom_drugs,True,batch7,0.995836079120636,0.0,0.0,0.9091528654098512
GOCHTKBNTNDSGM-UHFFFAOYSA-N,GOCHTKBNTNDSGM,Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
GODJAZQSSWKXQK-UHFFFAOYSA-N,GODJAZQSSWKXQK,CC(=O)c1c(C)nc(C)nc1NC(=O)C(C)C,geom_drugs,True,batch7,1.0,0.0,0.0,0.9994135499000548
GORZEKPNVNJNAZ-UHFFFAOYSA-N,GORZEKPNVNJNAZ,Cc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1,geom_drugs,True,batch7,0.6938678622245789,0.0,0.0,0.5458094477653503
GOXAQTQDVPHRGW-UHFFFAOYSA-N,GOXAQTQDVPHRGW,COc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.3403811752796173
GPAWWLCINUJYGM-UHFFFAOYSA-N,GPAWWLCINUJYGM,CNC(=O)c1sccc1SCc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.4431143701076507
GPGKLDZOHOVEIY-UHFFFAOYSA-N,GPGKLDZOHOVEIY,Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.3383211195468902
GPHCWIIXKAALBS-UHFFFAOYSA-N,GPHCWIIXKAALBS,COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(-c3ccccc3)c2cc1Br,geom_drugs,True,batch7,0.753892183303833,0.0509697906672954,0.1390198171138763,0.0
GPILVEXLISFHOO-UHFFFAOYSA-N,GPILVEXLISFHOO,CCOC(=O)C1=C(C)Nc2ccccc2N=C1N,geom_drugs,True,batch7,0.8413913249969482,0.0009394134976901,0.0385510027408599,0.0870049744844436
GPPSURBBZDMJLN-UHFFFAOYSA-N,GPPSURBBZDMJLN,CC(c1nc2ccccc2c(=O)[nH]1)N1CCOCC1,geom_drugs,True,batch7,1.0,0.1161842793226242,0.1264790296554565,0.6470977663993835
GPQPTBDIBGCOCI-UHFFFAOYSA-O,GPQPTBDIBGCOCI,Cc1cc(C)c(C)c(OCC[NH+]2CC(C)OC(C)C2)c1,geom_drugs,True,batch7,1.0,0.0490819811820983,0.0774600282311439,0.3942605555057525
GQFYCCCQLRQDHX-UHFFFAOYSA-O,GQFYCCCQLRQDHX,Clc1ccc(OCC#CC[NH+]2CCCCCC2)cc1,geom_drugs,True,batch7,1.0,0.0419649556279182,0.1325774639844894,0.0
GQHPQUJGTWIWHZ-UHFFFAOYSA-N,GQHPQUJGTWIWHZ,c1ccc(CNCC2COc3ccccc3O2)cc1,geom_drugs,True,batch7,0.9711086750030518,0.0919136479496955,0.1407250612974167,0.369280070066452
GQTJSAKJPXYNHI-UHFFFAOYSA-N,GQTJSAKJPXYNHI,CCc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1,geom_drugs,True,batch7,1.0,0.0308581292629241,0.0780591666698455,0.4348718523979187
GQYYBPZGNULJLX-UHFFFAOYSA-O,GQYYBPZGNULJLX,OCCN1CC[NH+](CC#CCn2c3ccccc3c3ccccc32)CC1,geom_drugs,True,batch7,0.9751774072647096,0.0640400499105453,0.1328753381967544,0.1946660280227661
GRARRFKKPVGCEF-JZJYNLBNSA-N,GRARRFKKPVGCEF,Cc1cccc(NC(=S)N/N=C(\c2ccccc2)C(C)C)c1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
GRCRYNJAJRZGQS-UHFFFAOYSA-O,GRCRYNJAJRZGQS,Cc1ccc(CN2CC[NH+](Cc3ccco3)CC2)cc1,geom_drugs,True,batch7,1.0,0.058400671929121,0.1406232565641403,0.0
GREHRVKMZNBGMN-UHFFFAOYSA-N,GREHRVKMZNBGMN,CC(C)(C)CC(=O)NC(=S)NCc1ccco1,geom_drugs,True,batch7,0.8017104268074036,0.0,0.0,0.0
GRFSYZCLGWVEOX-UHFFFAOYSA-N,GRFSYZCLGWVEOX,O=C(NCc1ccncc1)NC1CCCCC1,geom_drugs,True,batch7,0.8973469734191895,0.0206093825399875,0.0428299568593502,0.0
GRTOGORTSDXSFK-UHFFFAOYSA-N,GRTOGORTSDXSFK,COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12,geom_drugs,True,batch7,0.9192217588424684,0.0095074148848652,0.0799157544970512,0.3686167895793915
GRVCDCRRZGTLJJ-UHFFFAOYSA-N,GRVCDCRRZGTLJJ,O=C(CNC1CCCCC1)N1CCc2ccccc2C1,geom_drugs,True,batch7,1.0,0.0485014580190181,0.1116819754242897,0.0
GRWVIWNVRJBQPV-UHFFFAOYSA-N,GRWVIWNVRJBQPV,O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)F,geom_drugs,True,batch7,0.8454599976539612,0.000663234735839,0.0112694157287478,0.3048678934574127
GSKJRMGGPNRWRV-UHFFFAOYSA-N,GSKJRMGGPNRWRV,O=C(CCC1CCCCC1)Nc1cccnc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
GSQSVLMVXISTGV-UHFFFAOYSA-N,GSQSVLMVXISTGV,CCOc1ccccc1NC(=O)c1c(Br)cnn1C,geom_drugs,True,batch7,0.7490277290344238,0.0,0.0,0.0
GSRUSEGVJQGBQN-UHFFFAOYSA-O,GSRUSEGVJQGBQN,O=C(CSC1=NCC[NH2+]1)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,0.845880389213562,0.0535131320357322,0.0953620225191116,0.5471122860908508
GTHRGRIGICICHO-UHFFFAOYSA-N,GTHRGRIGICICHO,COc1cccc(C2(O)CCN(C(=O)C(C)C)CC2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4795955121517181
GTJHWAZGBZAGJZ-UHFFFAOYSA-N,GTJHWAZGBZAGJZ,Cc1cc(Cl)ccc1NC(=S)NCc1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
GTKAIZJKINJBJB-UHFFFAOYSA-N,GTKAIZJKINJBJB,COc1ccc(C2CN(C)CC2C(=O)c2ccc(F)cc2)cc1Cl,geom_drugs,True,batch7,0.7704821825027466,0.0012414538068696,0.14622163772583,0.3652897179126739
GTVQWDJBNNLEMM-UHFFFAOYSA-N,GTVQWDJBNNLEMM,CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch7,0.8199369311332703,0.004287808202207,0.010988624766469,0.0
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HCJQIHLUYFINSN-UHFFFAOYSA-N,HCJQIHLUYFINSN,CC(C)C(=O)Nc1c(-c2cccc(Cl)c2)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,0.7076653242111206,0.0,0.0,0.2858876883983612
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HISIBKDWWABLJR-UHFFFAOYSA-N,HISIBKDWWABLJR,COc1cccc(C(C)NC(=O)C2CCCO2)c1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.56065434217453
HIWHVMYWSFSWTA-UHFFFAOYSA-N,HIWHVMYWSFSWTA,CC(C)CC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,geom_drugs,True,batch7,0.9508854150772096,0.0,0.0,0.6704050302505493
HJDTYUCWQICDMF-KEKZHRQWSA-N,HJDTYUCWQICDMF,C=CCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,geom_drugs,True,batch7,0.7498234510421753,0.0,0.0,0.1462016552686691
HJMQDJPMQIHLPB-UHFFFAOYSA-N,HJMQDJPMQIHLPB,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,geom_drugs,True,batch7,0.86733478307724,0.0002125198079738,0.0056249215267598,0.0636907592415809
HJSWDPMDSPLRJI-JLHYYAGUSA-N,HJSWDPMDSPLRJI,O/N=C(\Cc1cscn1)c1ccc(O)cc1O,geom_drugs,True,batch7,0.8932783007621765,0.173732578754425,0.182793840765953,0.6814664602279663
HKAPEJUHOSORBY-UHFFFAOYSA-N,HKAPEJUHOSORBY,Cc1ccccc1NC(=O)C1C2CCCC1C2c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
HKGJEZIGDHFJFL-UHFFFAOYSA-N,HKGJEZIGDHFJFL,CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1,geom_drugs,True,batch7,0.8714034557342529,0.0218681879341602,0.0482230186462402,0.0
HKISSLAJFUDBAS-UHFFFAOYSA-N,HKISSLAJFUDBAS,CC(C)c1ccc(NC(=S)N2CCCC(c3ccc(F)cc3)=N2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1090452820062637
HKKZRGJKOUMIID-UHFFFAOYSA-N,HKKZRGJKOUMIID,Cc1nc(NC(=O)c2cncc(Br)c2)ccc1Br,geom_drugs,True,batch7,0.7490277290344238,0.0,0.0,0.2197179645299911
HKMQKCCJKQPMBI-UHFFFAOYSA-N,HKMQKCCJKQPMBI,Cc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1C,geom_drugs,True,batch7,1.0,0.0595807693898677,0.0821295157074928,0.3761210441589355
HKNBJHARVLODQL-UHFFFAOYSA-N,HKNBJHARVLODQL,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3621771037578583
HKSXWDYUMJLSJU-UHFFFAOYSA-N,HKSXWDYUMJLSJU,O=C(Cc1ccc(O)cc1)NC1CCCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.9557822346687316
HKVUCJJWNPPILK-UHFFFAOYSA-N,HKVUCJJWNPPILK,O=C(NC1CCCCC1)c1cccnc1Sc1ccccc1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.258098840713501
HLACJFJUUUIGFJ-UHFFFAOYSA-N,HLACJFJUUUIGFJ,CCCNCc1nnc(-c2ccccc2Cl)o1,geom_drugs,True,batch7,1.0,0.1276305019855499,0.1453937292098999,0.7886295914649963
HLARMCFCXXGSBI-UHFFFAOYSA-O,HLARMCFCXXGSBI,OC(c1ccccc1)(c1ccc(F)cc1)C(c1ccccc1)[NH+]1CCOCC1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.0
HLAWLTIZZHWOLT-UHFFFAOYSA-N,HLAWLTIZZHWOLT,Cc1[nH]c(=O)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.8520486354827881
HLGMGXVMXHNLPE-UHFFFAOYSA-N,HLGMGXVMXHNLPE,COc1cccc(NC(=O)Nc2ccncc2)c1,geom_drugs,True,batch7,0.7716982960700989,0.0277666468173265,0.0434499457478523,0.3016307353973388
HLLGFJVIVRDLMK-UHFFFAOYSA-N,HLLGFJVIVRDLMK,N/C(=N\S(=O)(=O)c1cccs1)c1ccccc1,geom_drugs,True,batch7,0.7676295638084412,0.0,0.0,0.8218442797660828
HLLLJUZFBKKAPR-UHFFFAOYSA-N,HLLLJUZFBKKAPR,CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2)C1,geom_drugs,True,batch7,0.7076653242111206,0.0021825826261192,0.0434268005192279,0.5293184518814087
HLYYKOZGSITHEF-QPJJXVBHSA-N,HLYYKOZGSITHEF,Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)no1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.5750086307525635
HMJRIJDCCOUTDL-UHFFFAOYSA-O,HMJRIJDCCOUTDL,O=C(C[n+]1cccc(O)c1)Nc1ccc(Br)cc1,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.0
HMQHVBWYODJWNW-UHFFFAOYSA-N,HMQHVBWYODJWNW,O=C(NCC1CCCO1)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,0.949233889579773,0.0166415534913539,0.0430284179747104,0.2056881934404373
HMUPURVYUXMPBS-UHFFFAOYSA-N,HMUPURVYUXMPBS,Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2[nH]1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
HNCAMMDXUMSIQX-UHFFFAOYSA-N,HNCAMMDXUMSIQX,CCc1ccc(OCC(=O)NC(C)(C)C)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3590832352638244
HNDVHEHIAOOUOD-UHFFFAOYSA-N,HNDVHEHIAOOUOD,Cc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3308057188987732
HNJBTPFSBJHJFW-UHFFFAOYSA-N,HNJBTPFSBJHJFW,CCOC(=O)C(NCCCCl)c1ccccc1,geom_drugs,True,batch7,0.7117339968681335,0.0165776032954454,0.043673813343048,0.2454686760902404
HNOZXLPXQCPGFX-UHFFFAOYSA-N,HNOZXLPXQCPGFX,O=C(NNC(=S)Nc1ccccc1)c1cccs1,geom_drugs,True,batch7,0.520400881767273,0.0,0.0,0.0880152136087417
HNSAHXTVBWYOOL-UHFFFAOYSA-N,HNSAHXTVBWYOOL,CCCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.6432279348373413
HNVKQXJBINMTGG-UHFFFAOYSA-N,HNVKQXJBINMTGG,CCNC(=S)NNC(=S)NCc1ccccc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
HODOKTDGHQHVGV-UHFFFAOYSA-N,HODOKTDGHQHVGV,O=C1CSC(c2ccccc2)N1Nc1ncc(Cl)cc1Cl,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.5276526808738708
HOHGUKJHKAEVRS-UHFFFAOYSA-N,HOHGUKJHKAEVRS,CCOc1cc(C)nc(NCc2ccccc2)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6923506855964661
HOHRNAAMSSTIJQ-UHFFFAOYSA-N,HOHRNAAMSSTIJQ,CCOC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,0.949233889579773,0.0176915936172008,0.0484465174376964,0.0235639717429876
HOIIEOXMQMJBQV-UHFFFAOYSA-O,HOIIEOXMQMJBQV,c1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)nc1,geom_drugs,True,batch7,0.9711086750030518,0.0894991010427475,0.1449601799249649,0.5292018055915833
HOMDGRMJMLFPMB-UHFFFAOYSA-N,HOMDGRMJMLFPMB,CCOc1ccc(CN2CCCN(C)CC2)cc1,geom_drugs,True,batch7,1.0,0.0920353382825851,0.1254575550556183,0.3517660796642303
HOUIPGYVDZZJNP-UHFFFAOYSA-N,HOUIPGYVDZZJNP,CC(=O)NCC1=C(NC(C)=O)C2CC1C(C)(C)C2C,geom_drugs,True,batch7,1.0,0.0,0.0,0.206099584698677
HOXWJNMFGHFEJP-GDNBJRDFSA-N,HOXWJNMFGHFEJP,CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)NC1=S,geom_drugs,True,batch7,0.8961308598518372,0.0,0.0,0.0
HPFATGHDONSJIY-UHFFFAOYSA-N,HPFATGHDONSJIY,O=C(NCc1ccccn1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch7,1.0,0.0208353195339441,0.0426298417150974,0.0
HPVAXLFXGQDDKM-UHFFFAOYSA-N,HPVAXLFXGQDDKM,O=C(NC1CCCc2ccccc21)c1ccccc1OC(F)F,geom_drugs,True,batch7,0.9970521926879884,8.333291589224245e-06,0.007079706992954,0.0023549853358417
HQAZXJLSLRJHCB-UHFFFAOYSA-N,HQAZXJLSLRJHCB,O=C(Nc1ccc(Cl)cc1F)C1CC1c1ccccc1,geom_drugs,True,batch7,0.905859649181366,0.0,0.0,0.0
HQIRNZOQPUAHHV-UHFFFAOYSA-N,HQIRNZOQPUAHHV,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,geom_drugs,True,batch7,1.0,0.1176117286086082,0.1213050261139869,0.7205244302749634
HQNNUDVJGIQTJK-TWGQIWQCSA-N,HQNNUDVJGIQTJK,Cc1ccccc1NC(=O)/C=C1\SC(=O)NC1=O,geom_drugs,True,batch7,0.39475217461586,0.0,0.0,0.3998565077781677
HQOQIUZLQCWHRZ-LZYBPNLTSA-N,HQOQIUZLQCWHRZ,Fc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1,geom_drugs,True,batch7,0.6938678622245789,0.0,0.0,0.2413275092840194
HQQJPMDLXCJWKU-UHFFFAOYSA-N,HQQJPMDLXCJWKU,O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(Br)o1,geom_drugs,True,batch7,0.5496172904968262,0.0,0.0,0.3051775991916656
HQSGFHJVZVPXOB-UHFFFAOYSA-O,HQSGFHJVZVPXOB,CCCC[NH2+]Cc1nc2ccccc2c(=O)[nH]1,geom_drugs,True,batch7,0.7279486656188965,0.024934297427535,0.1364523321390152,0.001844372251071
HRCITNWLOQMDGX-UHFFFAOYSA-N,HRCITNWLOQMDGX,c1ccc(N2CCN(Cc3ccnc4ccccc34)CC2)cc1,geom_drugs,True,batch7,1.0,0.0966163575649261,0.0982522070407867,0.5417271852493286
HRDMLRBMGLZCGT-UHFFFAOYSA-N,HRDMLRBMGLZCGT,S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.3639005422592163
HRDURVZZKDFFOC-KRWDZBQOSA-N,HRDURVZZKDFFOC,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC1,geom_drugs,True,batch7,0.7457547783851624,0.0143539626151323,0.0443243719637393,0.1817921996116638
HRRVPFVOCIUIRH-UHFFFAOYSA-N,HRRVPFVOCIUIRH,COCCCn1c(C)csc1=Nc1cccnc1,geom_drugs,True,batch7,0.5463443398475647,0.0322070084512233,0.0847243294119834,0.0
HRTFFVMHRZLMMS-UHFFFAOYSA-N,HRTFFVMHRZLMMS,CC1=CCC(COC(=O)Nc2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0174011532217264,0.0458677113056182,0.0033946197945624
HRWWUQCXYSWKAR-UHFFFAOYSA-N,HRWWUQCXYSWKAR,COc1cccc2[nH]c3c(N4CCCCC4)ncnc3c12,geom_drugs,True,batch7,0.949233889579773,0.0,0.0,0.0
HSJFLHDXGPQXBX-UHFFFAOYSA-N,HSJFLHDXGPQXBX,CCOC(=O)c1c(OCC)[nH]c2ccc(O)cc12,geom_drugs,True,batch7,0.7416861057281494,0.0143926627933979,0.0470880307257175,0.3634615540504455
HSSLJPDYCJFHEF-SBXXRYSUSA-N,HSSLJPDYCJFHEF,CC(O)[C@H]1CNCCN1CCc1cccc(F)c1,geom_drugs,True,batch7,1.0,0.0015950734959915,0.1495912969112396,0.2168159633874893
HSTUJGJRASAMHF-UHFFFAOYSA-N,HSTUJGJRASAMHF,O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.1396222859621048
HTBHCOCJPHNRFK-UHFFFAOYSA-N,HTBHCOCJPHNRFK,Cc1c(Cl)cccc1NC(=O)CSc1nccn1C,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.8298075199127197
HTHMHMCMLGKYFL-UHFFFAOYSA-N,HTHMHMCMLGKYFL,Cc1ccc(C23CC4CC(CC(NC(=O)N5CCN(C)CC5)(C4)C2)C3)cc1,geom_drugs,True,batch7,1.0,1.1734805411833804e-05,0.082076758146286,0.0
HTIRMRWOPFDFBL-NTEUORMPSA-N,HTIRMRWOPFDFBL,N#C/C(=C\C1CC2C=CC1C2)c1nc2ccccc2[nH]1,geom_drugs,True,batch7,0.7676295638084412,0.0,0.0,0.0
HTKQPTVAKQQRAC-UHFFFAOYSA-N,HTKQPTVAKQQRAC,C=CCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,geom_drugs,True,batch7,0.9711086750030518,0.0451446175575256,0.0454836636781692,0.5538921356201172
HTMBCOXHKJVSRZ-UHFFFAOYSA-N,HTMBCOXHKJVSRZ,CSc1ncccc1C(=O)NCC1CCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4367077648639679
HTNZXSWDPLJVRT-FQEVSTJZSA-O,HTNZXSWDPLJVRT,O=C([C@@H]1Cc2ccccc2CN1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0053942152298986,0.1277446746826172,0.1742485016584396
HTRVCWYXHHFIIF-UHFFFAOYSA-N,HTRVCWYXHHFIIF,Cc1ccc(C(NC(=O)N2CCN(C)CC2)C(Cl)Cl)cc1F,geom_drugs,True,batch7,1.0,0.0184821672737598,0.0815991684794426,0.9366198778152466
HUAUEHAQZCADIY-UHFFFAOYSA-N,HUAUEHAQZCADIY,CCCCNC(=S)NN(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.0
HULLTNAETDYXRC-UHFFFAOYSA-N,HULLTNAETDYXRC,CCCC(=O)Nc1nc(-c2ccccc2)ns1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.5052412152290344
HUSJLBQDTYWJOT-UHFFFAOYSA-N,HUSJLBQDTYWJOT,COc1ccc(Cl)cc1NC(=S)N1CCC(c2ccc(C)cc2)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6787596344947815
HUZQBXSOUPNPEM-UHFFFAOYSA-N,HUZQBXSOUPNPEM,CCCCCCCn1c2c(c(=N)c3ccccc31)CCC2,geom_drugs,True,batch7,0.8535974025726318,0.0118215577676892,0.1513028293848037,0.6573926210403442
HVMIMYQWERMEDB-UHFFFAOYSA-N,HVMIMYQWERMEDB,Cc1c(O)ccc(NS(=O)(=O)c2ccccc2)c1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.7908300757408142
HVPALABMYVKRLD-UHFFFAOYSA-N,HVPALABMYVKRLD,Cc1ccc(Nc2nc3c(c(=O)[nH]2)CCCC3)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0569642670452594
HVZUQNMIUYMNRT-UHFFFAOYSA-N,HVZUQNMIUYMNRT,CCOC(=O)C1=C(O)CSC1=Nc1ccc(C)cc1,geom_drugs,True,batch7,0.9192217588424684,0.0119964713230729,0.046563297510147,0.4040146470069885
HWIGLXQJOUDXCX-UHFFFAOYSA-N,HWIGLXQJOUDXCX,Cc1cn(CC2COC(C)(C)O2)c(=O)[nH]c1=O,geom_drugs,True,batch7,1.0,0.0205069370567798,0.043786346912384,0.0
HWKHQQCBFMYAJZ-UHFFFAOYSA-N,HWKHQQCBFMYAJZ,Nc1ccc(C(=O)Nc2cccc(N)c2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1547735333442688
HXBZUGYMXBSWBT-UHFFFAOYSA-N,HXBZUGYMXBSWBT,O=C(NC1CCCc2ccccc21)c1cn2ccccc2n1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.1706237941980362
HXCHPKVCNIAEPC-UHFFFAOYSA-N,HXCHPKVCNIAEPC,Cc1c(Cl)cccc1NC(=S)NCCc1ccccn1,geom_drugs,True,batch7,0.8333140015602112,0.0,0.0,0.0
HXCILVUBKWANLN-UHFFFAOYSA-N,HXCILVUBKWANLN,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,geom_drugs,True,batch7,1.0,3.596260512495064e-06,0.1043981537222862,0.0
HXEKKNXIQWDGBK-UHFFFAOYSA-N,HXEKKNXIQWDGBK,COc1cccc(N2CCN(C3CCCC(C)C3)CC2)c1,geom_drugs,True,batch7,1.0,0.0431435294449329,0.1270996332168579,0.0
HXJOJPXOPOKLBC-UHFFFAOYSA-N,HXJOJPXOPOKLBC,Cc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c(C)c1,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.4014287292957306
HXWPDLNZSWKLJM-UHFFFAOYSA-N,HXWPDLNZSWKLJM,Cc1ccc(C(CC(=O)N2CCCC2)c2ccccc2)c(O)c1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.0926204919815063
HYHXUYDBWJDNKB-UHFFFAOYSA-N,HYHXUYDBWJDNKB,O=C(c1ccco1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,geom_drugs,True,batch7,1.0,0.1266541182994842,0.1276038587093353,0.7922501564025879
HYNFGUHAYZBBCE-UHFFFAOYSA-N,HYNFGUHAYZBBCE,CCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.2524327933788299
HYNICPDTWRKXAI-UVTDQMKNSA-N,HYNICPDTWRKXAI,Cc1cc(N2CCCC2)ccc1/C=C1\NC(=S)N(C)C1=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.3915930092334747
HYNKOXBDDMRJGU-IAQYHMDHSA-N,HYNKOXBDDMRJGU,CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@@H]2[C@H]1C2(C)C,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
HYNPQFXPTKAQCU-UHFFFAOYSA-N,HYNPQFXPTKAQCU,Cc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.1867020577192306
HYUWDCCCZAIULD-UHFFFAOYSA-N,HYUWDCCCZAIULD,CC(C)N(Cc1ccccc1)S(=O)(=O)N(C)C,geom_drugs,True,batch7,1.0,0.0,0.0,0.9874377250671388
HYYRLSAEMYVRFQ-UHFFFAOYSA-N,HYYRLSAEMYVRFQ,CCCCn1c(C)nc2c(=O)n(C)c(=O)[nH]c21,geom_drugs,True,batch7,0.6460495591163635,0.0169315058737993,0.0437700897455215,0.1444797366857528
HYYYZLKCFJTFHV-UHFFFAOYSA-N,HYYYZLKCFJTFHV,COc1ccc(Cl)cc1NC(=S)NN1CCOCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
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IKNODLHWBQSLKR-UHFFFAOYSA-N,IKNODLHWBQSLKR,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)CC(C)C)CC(=O)N2,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.3678801953792572
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IKQLPWNCSGNTNK-UHFFFAOYSA-N,IKQLPWNCSGNTNK,N=C1C(c2ccc(Br)cc2)=C(O)C2CCc3ccccc3N12,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
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ILJCNGSHKONNGT-UHFFFAOYSA-N,ILJCNGSHKONNGT,Cc1ccc(C)c(NCC(=O)c2ccc(Cl)cc2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
ILMJRSSJCWUACP-UHFFFAOYSA-N,ILMJRSSJCWUACP,FC(F)Oc1ccccc1NC(=S)NCc1ccco1,geom_drugs,True,batch7,0.6460495591163635,0.0023847606498748,0.0077762105502188,0.5608336329460144
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IMCVPHRDALQWTJ-UHFFFAOYSA-N,IMCVPHRDALQWTJ,CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7359380722045898
IMDSRGDXQFPTIH-WQLSENKSSA-N,IMDSRGDXQFPTIH,CCc1ccc(/C=C2/C(=O)NC(=O)N2C(C)=O)cc1,geom_drugs,True,batch7,1.0,0.0141906514763832,0.0443045422434806,0.4876769483089447
IMIFTEWYBAUCRG-INIZCTEOSA-N,IMIFTEWYBAUCRG,C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1,geom_drugs,True,batch7,0.7198113203048706,0.0151433581486344,0.0449865832924842,0.184584841132164
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KJSSEXRHJWEJGV-UHFFFAOYSA-O,KJSSEXRHJWEJGV,COc1ccc(Cl)cc1NC(=O)C[n+]1cccc(C)c1,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.0
KJZICOHBYNPBER-UHFFFAOYSA-N,KJZICOHBYNPBER,O=C(NCc1cccnc1)C12CC3CC(CC(Cl)(C3)C1)C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.6269871592521667
KKMRSRQJJJEGNL-UHFFFAOYSA-N,KKMRSRQJJJEGNL,O=C(CN1CCOCC1)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.5825368762016296
KKTDAYOTVMBJGR-UHFFFAOYSA-N,KKTDAYOTVMBJGR,CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1,geom_drugs,True,batch7,0.47258260846138,0.002638081787154,0.0442251339554786,0.2329306751489639
KKXNATYOKWKLHB-UHFFFAOYSA-O,KKXNATYOKWKLHB,Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.4200043082237243
KKZALQARLVYWIO-UHFFFAOYSA-N,KKZALQARLVYWIO,CCC(=O)Nc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch7,0.9670400023460388,0.0,0.0,0.3148237466812134
KLPWJLBORRMFGK-UHFFFAOYSA-O,KLPWJLBORRMFGK,CCc1c(C)[nH]c2c1C(=O)C(C[NH+]1CCOCC1)CC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
KLTXBHKGHULBML-UHFFFAOYSA-N,KLTXBHKGHULBML,CC(=O)Nc1ccc2c(c1)CN(c1cc(C)ccc1C)CO2,geom_drugs,True,batch7,1.0,0.0,0.0,0.0720685049891471
KLVSYNKBKVOBEV-UHFFFAOYSA-N,KLVSYNKBKVOBEV,O=C(CSCc1ccccc1)Nc1cccc(F)c1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.7478790283203125
KLXFUSPPQJNBJT-UHFFFAOYSA-N,KLXFUSPPQJNBJT,COc1cccc(Nc2nc(C)cc(C)c2C#N)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6347077488899231
KMAFDOKVSNEZKY-UHFFFAOYSA-N,KMAFDOKVSNEZKY,COc1ccccc1C(C)NC(=O)Cc1ccsc1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.4793444573879242
KMFJVLFWDFXTGB-UHFFFAOYSA-O,KMFJVLFWDFXTGB,CC(C)[NH2+]CCCCOc1ccc(Br)cc1Cl,geom_drugs,True,batch7,1.0,0.0316190756857395,0.1308749914169311,0.0
KMPWYEUPVWOPIM-FGVBSWQGSA-N,KMPWYEUPVWOPIM,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,geom_drugs,True,batch7,1.0,0.0376094318926334,0.1250462532043457,0.0
KMPWYEUPVWOPIM-UHFFFAOYSA-N,KMPWYEUPVWOPIM,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,geom_drugs,True,batch7,1.0,0.1084692180156707,0.1341184228658676,0.4443359076976776
KMRRJSRKNNMCST-UHFFFAOYSA-N,KMRRJSRKNNMCST,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.2313113212585449
KMUFVCVGOAAKNE-UHFFFAOYSA-N,KMUFVCVGOAAKNE,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1,geom_drugs,True,batch7,0.9070757627487184,0.0,0.0,0.4680520892143249
KMUQMBYWQNEAGY-UHFFFAOYSA-N,KMUQMBYWQNEAGY,O=C(NC(=S)NC1CCSC1=O)c1cccs1,geom_drugs,True,batch7,0.6201061010360718,0.0,0.0,0.5192382335662842
KMVUSJJVGGWZNV-UHFFFAOYSA-N,KMVUSJJVGGWZNV,FC(F)Oc1ccccc1NC(=S)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch7,0.6955043077468872,0.0030147088691592,0.0032461902592331,0.7130163908004761
KMXRKRJXICHWML-UHFFFAOYSA-N,KMXRKRJXICHWML,Cc1ccc(OCC(=O)NCc2cccs2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3821967840194702
KMYZYJAVOQXURK-UHFFFAOYSA-O,KMYZYJAVOQXURK,[NH3+]CCc1nnc(SCc2ccccc2Cl)o1,geom_drugs,True,batch7,1.0,0.1293005049228668,0.1579972952604293,0.9412246942520142
KMZLQPLMSQBZOY-UHFFFAOYSA-M,KMZLQPLMSQBZOY,COc1ccc2nc(C)cc(SCC(=O)[O-])c2c1,geom_drugs,True,batch7,0.7457547783851624,0.0359695740044117,0.1541882455348968,0.0
KNQNWAOHYMOBCY-UHFFFAOYSA-N,KNQNWAOHYMOBCY,Cn1cnc(S(=O)(=O)NCc2ccccc2)c1,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.0
KNUNIVTUWYFMBW-UHFFFAOYSA-N,KNUNIVTUWYFMBW,O=c1[nH]nc(SCc2ccccc2)n1C1CC2C=CC1C2,geom_drugs,True,batch7,0.9970521926879884,0.0187988951802253,0.0455570109188556,0.2312814891338348
KNURFLJTOUGOOQ-UHFFFAOYSA-N,KNURFLJTOUGOOQ,CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21,geom_drugs,True,batch7,0.4507078230381012,0.0157340634614229,0.0372690074145793,0.2526749074459076
KODHOANEQMHOCF-UHFFFAOYSA-N,KODHOANEQMHOCF,COc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4239777326583862
KOEQGALKZWAJHG-UHFFFAOYSA-N,KOEQGALKZWAJHG,CCN(CC)C(=O)Oc1ccccc1NC(C)=O,geom_drugs,True,batch7,0.949233889579773,0.0102934790775179,0.0448675714433193,0.9093899726867676
KOEYZMDJWQLPCX-ZHACJKMWSA-N,KOEYZMDJWQLPCX,O=C(/C=C/c1ccccc1Cl)NCCc1ccccc1,geom_drugs,True,batch7,0.9070757627487184,0.0,0.0,0.2164412438869476
KOFPSIKTKXVIOM-UHFFFAOYSA-N,KOFPSIKTKXVIOM,COc1ccccc1NC(=S)NCCc1ccccc1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.5848655700683594
KOSXHIGJDNZQNK-UHFFFAOYSA-N,KOSXHIGJDNZQNK,Cc1ccc(CNC(=O)CN2CCCC(C)C2)cc1,geom_drugs,True,batch7,1.0,0.1049802303314209,0.121175430715084,0.5519295930862427
KOXGXYYTDWHSTG-FBMGVBCBSA-N,KOXGXYYTDWHSTG,C/C(=C\c1ccccc1)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.1022247448563575,0.1041740849614143,0.7044514417648315
KPBCBIYCIVMTJD-UHFFFAOYSA-N,KPBCBIYCIVMTJD,O=C(C1CCCC1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0197588205337524
KPDVTMAEJRCBGV-UHFFFAOYSA-N,KPDVTMAEJRCBGV,N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.5547221302986145
KPKDXADJROGJBA-UHFFFAOYSA-N,KPKDXADJROGJBA,COC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1,geom_drugs,True,batch7,0.3988208770751953,0.0457064062356948,0.0457121133804321,0.4918236136436462
KPOZAKDJKHXBLG-UHFFFAOYSA-N,KPOZAKDJKHXBLG,COc1ccc(C2=CSC3=NNC4(CCCCC4)NN23)cc1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.3114123940467834
KPSYTYUUIPYPQX-UHFFFAOYSA-N,KPSYTYUUIPYPQX,c1ccc(CN2CCN(c3ncccn3)CC2)cc1,geom_drugs,True,batch7,0.8754721879959106,0.1121287122368812,0.1394675374031067,0.4591396152973175
KQDVIDZQBFNXHR-UHFFFAOYSA-N,KQDVIDZQBFNXHR,CC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Cl)cc2)C1,geom_drugs,True,batch7,0.7968460321426392,0.0,0.0,0.5831751227378845
KQKIJSXRQLKDCH-UHFFFAOYSA-O,KQKIJSXRQLKDCH,O=C1Cc2ccccc2Sc2c(OCC[NH+]3CCCCC3)cccc21,geom_drugs,True,batch7,1.0,0.0866626277565956,0.1010447740554809,0.7468103170394897
KQNZDYYTLMIZCT-GFGVWQOPSA-N,KQNZDYYTLMIZCT,CC1CCC/C=C/C2CC(O)CC2C(O)/C=C/C(=O)O1,geom_drugs,True,batch7,1.0,0.0266365446150302,0.0428508184850215,0.6978150606155396
KQNZDYYTLMIZCT-GZQRUAOLSA-N,KQNZDYYTLMIZCT,C[C@H]1CCC/C=C/C2C[C@H](O)CC2[C@H](O)/C=C/C(=O)O1,geom_drugs,True,batch7,0.949233889579773,0.0147225642576813,0.0443647503852844,0.6246061325073242
KQUFXBPPHQGNBW-UHFFFAOYSA-N,KQUFXBPPHQGNBW,Cn1c(CNc2ccccc2)cc(=O)n(C)c1=O,geom_drugs,True,batch7,0.7498234510421753,0.0171038098633289,0.0418864302337169,0.0013104267418384
KQVIOBLPRZPNTQ-UHFFFAOYSA-N,KQVIOBLPRZPNTQ,CP(=O)(Nc1ccc(Cl)cc1Cl)Oc1ccccc1,geom_drugs,True,batch7,1.0,0.0224289558827877,0.0290292911231517,0.0035873549059033
KQXPYTWTWBLOKP-UHFFFAOYSA-N,KQXPYTWTWBLOKP,Cc1ccccc1N=C1NC(=O)CC(c2ccccc2)S1,geom_drugs,True,batch7,0.94516521692276,0.0880314111709594,0.1002921685576438,0.698498010635376
KRBIEEOXILVSPZ-UHFFFAOYSA-N,KRBIEEOXILVSPZ,Cc1cccc(C(=O)c2ccccc2C(=O)O)c1O,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.1794236153364181
KRCDWRPSCJOVSK-UHFFFAOYSA-N,KRCDWRPSCJOVSK,CN(C)CCNC(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch7,0.7952245473861694,0.0239401403814554,0.0804360955953598,0.2075672596693039
KRCFIRKWDBSBNE-UHFFFAOYSA-N,KRCFIRKWDBSBNE,Cc1ccc(F)cc1NC(=S)NCCc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
KRCFJJLFJDBEAR-UHFFFAOYSA-N,KRCFJJLFJDBEAR,O=C(NCCO)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.2219345420598983
KREIUPUCDXOLPI-UHFFFAOYSA-N,KREIUPUCDXOLPI,O=C(NCc1ccccn1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch7,1.0,0.0089377304539084,0.0256477463990449,0.0
KRFJGVGDVVKSBR-UHFFFAOYSA-N,KRFJGVGDVVKSBR,Cc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.3155562281608581
KRHHVDRHIPGCBO-UHFFFAOYSA-N,KRHHVDRHIPGCBO,Oc1ccccc1C1CC(c2cccs2)=NC(c2cccc(Br)c2)N1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.0578194372355937
KRISPDMANDTCNT-UHFFFAOYSA-N,KRISPDMANDTCNT,CCOC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,geom_drugs,True,batch7,0.9970521926879884,0.0435949526727199,0.0463144779205322,0.4021620154380798
KRJUHUSHCGJTSC-UHFFFAOYSA-N,KRJUHUSHCGJTSC,Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5609875321388245
KRLLADIRUVUPTA-UHFFFAOYSA-N,KRLLADIRUVUPTA,CN(C)c1ccc(NC(=O)N2CCOCC2)cc1,geom_drugs,True,batch7,1.0,0.0256253182888031,0.0433683469891548,0.3714598417282104
KRSSIJAKXDXTEV-UHFFFAOYSA-N,KRSSIJAKXDXTEV,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1Br,geom_drugs,True,batch7,1.0,0.0,0.0,0.4258571863174438
KRYDWSIGSVKCSS-KPKJPENVSA-N,KRYDWSIGSVKCSS,Cc1ccnn1CC(=O)N/N=C/c1cccs1,geom_drugs,True,batch7,0.6241747736930847,0.0,0.0,0.3457933962345123
KSJPYCRXVRBJJX-UHFFFAOYSA-O,KSJPYCRXVRBJJX,COc1cc(Br)c(C[NH2+]c2cc(C)ccc2C)cc1OC,geom_drugs,True,batch7,1.0,0.0,0.0,0.2238123416900634
KSQBRBVUPPGKFJ-UHFFFAOYSA-N,KSQBRBVUPPGKFJ,CC(NC(=O)c1cccc(C(F)(F)F)c1)C1CCCO1,geom_drugs,True,batch7,0.845880389213562,0.0047841467894613,0.0101633509621024,0.0
KSVFXQOMLNUNEP-UHFFFAOYSA-N,KSVFXQOMLNUNEP,CC(C)C(=O)NN(C(=O)c1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.9670400023460388,0.0,0.0,0.0
KSYUAMWNWCESJT-UHFFFAOYSA-N,KSYUAMWNWCESJT,CCCCCNC(=O)C(C)Sc1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
KTCVCKLOAPVDJB-UHFFFAOYSA-O,KTCVCKLOAPVDJB,CCc1cc2c([NH2+]CC3CCCO3)nc(C)nc2s1,geom_drugs,True,batch7,0.676061749458313,0.0,0.0,0.5870861411094666
KTHVBAZBLKXIHZ-UHFFFAOYSA-O,KTHVBAZBLKXIHZ,CC[NH+]1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,geom_drugs,True,batch7,1.0,0.024193063378334,0.0771816968917846,0.157925009727478
KTIPSLZAUBKYDR-UHFFFAOYSA-N,KTIPSLZAUBKYDR,Cc1[nH][nH]c(=O)c1C=NCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,1.0,0.0216049943119287,0.0540374368429183,0.0
KTIRLSQWNNDYJT-BQYQJAHWSA-N,KTIRLSQWNNDYJT,Cc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.1474874019622802
KTQWIEXYUPUFHA-UHFFFAOYSA-N,KTQWIEXYUPUFHA,CCC(CC)C(=O)NCCc1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3082442879676819
KTSGGHCMLFJJJR-UHFFFAOYSA-N,KTSGGHCMLFJJJR,CCOc1ccccc1CNc1nnnn1C,geom_drugs,True,batch7,0.949233889579773,0.0,0.0,0.2271313220262527
KTWGVHFTXVIIAD-UHFFFAOYSA-N,KTWGVHFTXVIIAD,CC(C)(C)OC(=O)CC12CCCCC1NC(=O)O2,geom_drugs,True,batch7,1.0,0.0223001781851053,0.0447206944227218,0.0
KTXBZTSCUOGOFG-UHFFFAOYSA-N,KTXBZTSCUOGOFG,Cc1ccc(NS(=O)(=O)Cc2ccccc2)nc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1013853773474693
KUAJKNGLESWEFE-UHFFFAOYSA-O,KUAJKNGLESWEFE,c1ccc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1,geom_drugs,True,batch7,1.0,0.1185025572776794,0.1262353956699371,0.724442720413208
KUDKBYQDLXZYQT-UHFFFAOYSA-N,KUDKBYQDLXZYQT,Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,geom_drugs,True,batch7,1.0,0.0314814187586307,0.0491578206419944,0.3184930086135864
KUDLTJOLPOMFSH-UHFFFAOYSA-N,KUDLTJOLPOMFSH,CCCNC(=O)C(Sc1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.127502828836441
KUOPGUYWAUMCRG-YVLHZVERSA-N,KUOPGUYWAUMCRG,CC(/C=N\NC(=O)c1cccnc1)c1ccccc1,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.0020441201049834
KUPPWJJHBQTTGB-UHFFFAOYSA-N,KUPPWJJHBQTTGB,Cc1ccc(C(=O)Nc2ccccc2C(N)=O)o1,geom_drugs,True,batch7,0.7935730814933777,0.0,0.0,0.0
KUPZMRRGAPZGEP-UHFFFAOYSA-N,KUPZMRRGAPZGEP,COC(=O)C1=C(NC(=O)c2ccccc2C)CCS1,geom_drugs,True,batch7,0.9929835200309752,0.0221172980964183,0.046694841235876,0.4247201681137085
KUSHDFAWIJVLHT-UHFFFAOYSA-N,KUSHDFAWIJVLHT,CCOC(=O)Nc1c(Cl)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch7,0.5244695544242859,0.0442814789712429,0.0451651401817798,0.5463846325874329
KUSKQSLFNPHSJH-UHFFFAOYSA-O,KUSKQSLFNPHSJH,Cc1ccc(OCCCC[NH+]2CCCCC2)c(Br)c1,geom_drugs,True,batch7,1.0,0.0566757060587406,0.0632660314440727,0.3196348547935486
KUUDWGFGYYATAL-UHFFFAOYSA-N,KUUDWGFGYYATAL,S=C(Nc1ccc(Br)cc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch7,1.0,0.0589710846543312,0.1179626211524009,0.2458051741123199
KUUPFDHYVLXLMU-UHFFFAOYSA-N,KUUPFDHYVLXLMU,O=C(CCc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.0
KUXOHSYMVFSHQE-UHFFFAOYSA-N,KUXOHSYMVFSHQE,CC(C)(O)c1[nH]c2cc(C(F)(F)F)ccc2c1C(C)(C)O,geom_drugs,True,batch7,0.8199369311332703,0.0036592304240912,0.010266481898725,0.0636738762259483
KVFSRDODPVIDJD-UHFFFAOYSA-N,KVFSRDODPVIDJD,O=C(CC1CCCCC1)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.3812170326709747
KVHRLKBZRBQJDR-QGMBQPNBSA-N,KVHRLKBZRBQJDR,Fc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,0.8799161911010742,0.0,0.0,0.9489391446113586
KVJGUWFBDWLRKA-UHFFFAOYSA-N,KVJGUWFBDWLRKA,Cc1cc(C)c(N=C2SCC(=O)N2Cc2ccco2)c(C)c1,geom_drugs,True,batch7,0.7457547783851624,0.0282227452844381,0.0748298391699791,0.2683596909046173
KVNRDSLYCOJCRD-UHFFFAOYSA-N,KVNRDSLYCOJCRD,COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,geom_drugs,True,batch7,1.0,0.0,0.0,0.4705653190612793
KVPMZTMVCZWXSC-UHFFFAOYSA-O,KVPMZTMVCZWXSC,Cc1cc(C)cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)[NH+]3C)c1,geom_drugs,True,batch7,1.0,0.0383855663239955,0.1436981111764907,0.8551656007766724
KVSKGMLNBAPGKH-UHFFFAOYSA-N,KVSKGMLNBAPGKH,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,geom_drugs,True,batch7,0.7230842709541321,0.0,0.0,0.277786523103714
KVTMOIARQDEZSL-UHFFFAOYSA-N,KVTMOIARQDEZSL,COC(=O)c1sccc1NC(=S)N1CCN(C)CC1,geom_drugs,True,batch7,0.7279486656188965,0.0615920349955558,0.0844548121094703,0.853996992111206
KVXSRNJCABQXLU-UHFFFAOYSA-N,KVXSRNJCABQXLU,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1Cl,geom_drugs,True,batch7,1.0,0.0213692877441644,0.0443786047399044,0.0
KVYYUWKCFTZXIJ-UHFFFAOYSA-N,KVYYUWKCFTZXIJ,COc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1,geom_drugs,True,batch7,1.0,0.0013906661188229,0.0417367815971374,0.1116228252649307
KWPUSJXPUBMUIV-UHFFFAOYSA-N,KWPUSJXPUBMUIV,Cc1cccc(C(=O)NNC(=O)c2ccco2)c1,geom_drugs,True,batch7,0.7676295638084412,0.0182701796293258,0.0454958938062191,0.2584851384162903
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KXFYMECRNUVGKX-UHFFFAOYSA-N,KXFYMECRNUVGKX,CN1C(=O)N(C)C2(c3ccccc3)N(C)C(=O)NC12c1ccccc1,geom_drugs,True,batch7,0.5463443398475647,0.0003126892261207,0.042085476219654,0.2312912791967392
KXTHUTYBUOIBKG-UHFFFAOYSA-O,KXTHUTYBUOIBKG,CN(C)c1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch7,1.0,0.1168013885617256,0.1242453381419181,0.696836531162262
KXVAWPOEPANUKU-UHFFFAOYSA-O,KXVAWPOEPANUKU,CCC(CC)[NH+]1CCN(CC2CC=CCC2)CC1,geom_drugs,True,batch7,1.0,0.1019910126924514,0.1166860088706016,0.7528723478317261
KYBVUVYEFVLZDT-JXMROGBWSA-N,KYBVUVYEFVLZDT,S=C(NC1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0640509724617004,0.1254812180995941,0.4506793320178985
KYEMOYLSRWFQBI-UHFFFAOYSA-N,KYEMOYLSRWFQBI,C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.537793755531311
KYGDUOYONIELEE-UHFFFAOYSA-N,KYGDUOYONIELEE,CSc1ncc(Cl)c(C(=O)Nc2cccc(Cl)c2)n1,geom_drugs,True,batch7,0.9767688512802124,0.0,0.0,0.2474585771560669
KYHQZNGJUGFTGR-UHFFFAOYSA-N,KYHQZNGJUGFTGR,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,geom_drugs,True,batch7,0.94516521692276,0.0414213500916957,0.0423951148986816,0.695040225982666
KYKOAOQGKSCMNK-UHFFFAOYSA-N,KYKOAOQGKSCMNK,O=C(Nc1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2,geom_drugs,True,batch7,0.8714034557342529,0.0414931736886501,0.0422435328364372,0.4055778086185455
KYMHREUGJANVIW-UHFFFAOYSA-N,KYMHREUGJANVIW,Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.8023805618286133
KYSVJZLMXOGHNM-UHFFFAOYSA-N,KYSVJZLMXOGHNM,FC(F)Oc1ccc(NC(=S)N2CCc3ccccc32)cc1,geom_drugs,True,batch7,0.9208582043647766,0.0024750092998147,0.0045121517032384,0.8439659476280212
KYTVAXWJBZJEFB-UHFFFAOYSA-N,KYTVAXWJBZJEFB,COc1ccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.6009318232536316
KYYIDSXMWOZKMP-UHFFFAOYSA-N,KYYIDSXMWOZKMP,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,geom_drugs,True,batch7,1.0,0.0047377562150359,0.0910909473896026,0.2074524164199829
KZEBJTMQOJMCMY-UHFFFAOYSA-N,KZEBJTMQOJMCMY,O=C(CN1CCCCCCC1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch7,1.0,0.0480464547872543,0.1119249239563942,0.0
KZQQGOJYSMWVGB-UHFFFAOYSA-N,KZQQGOJYSMWVGB,Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3445676863193512
KZRRUAKHCDPXLF-UHFFFAOYSA-N,KZRRUAKHCDPXLF,Cc1cccc(C)c1NC(=O)NN=C1CCCCC1,geom_drugs,True,batch7,0.7757669687271118,0.036258477717638,0.0430966988205909,0.377064973115921
KZRSOOWCZWWTHH-UHFFFAOYSA-N,KZRSOOWCZWWTHH,O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2484680563211441
KZRUBWJEHDFSJI-UHFFFAOYSA-N,KZRUBWJEHDFSJI,O=C(NCc1cccs1)C1CCN(c2nccs2)CC1,geom_drugs,True,batch7,0.8495286703109741,0.0,0.0,0.4822945594787597
KZVGIEFVBJSSOA-XNTDXEJSSA-N,KZVGIEFVBJSSOA,O=S(=O)(N/N=C/c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.0
KZWNTXVNZWECJU-UHFFFAOYSA-O,KZWNTXVNZWECJU,O=C(OCC[NH+]1CCCC1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch7,1.0,0.0259066931903362,0.0543307289481163,0.0
LAHSABGTQPEPKL-UHFFFAOYSA-N,LAHSABGTQPEPKL,Cc1ccc(SCCNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.0
LAQAXZPYNGLNSC-UHFFFAOYSA-N,LAQAXZPYNGLNSC,Cc1ccc(Cl)cc1NC(=O)c1cccc(OC(F)F)c1,geom_drugs,True,batch7,0.8211530447006226,0.0027172691188752,0.0055897342972457,0.0571442730724811
LARURAVWLOQQAB-UHFFFAOYSA-N,LARURAVWLOQQAB,O=C(NCc1ccccc1)NC(=O)c1ccccc1F,geom_drugs,True,batch7,0.8454599976539612,0.0181096214801073,0.0425672084093093,0.2306821197271347
LASITQBYGMVJNV-GZTJUZNOSA-N,LASITQBYGMVJNV,Cc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,geom_drugs,True,batch7,0.8754721879959106,0.0,0.0,0.2726626694202423
LAUSKOUGFSFMMF-UHFFFAOYSA-N,LAUSKOUGFSFMMF,CCc1nc(SCc2cc(Cl)ccc2OC)n[nH]1,geom_drugs,True,batch7,1.0,0.0,0.0,0.569426417350769
LAZRBTYPCRICNJ-UHFFFAOYSA-O,LAZRBTYPCRICNJ,Brc1ccc(OCCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch7,1.0,0.0554776601493358,0.1321881264448166,0.2711374461650848
LBADASFODMEXTA-UHFFFAOYSA-N,LBADASFODMEXTA,CC(C)(C)C1CCc2c(sc3ncn(N)c(=N)c23)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.434792548418045
LBINSTQCAIBPMN-UHFFFAOYSA-N,LBINSTQCAIBPMN,Cc1[nH]c2nc3ccccc3n2c(=O)c1CCC(C)C,geom_drugs,True,batch7,0.9410965442657472,0.0,0.0,0.655888020992279
LBKWFLLIJCWXGB-UHFFFAOYSA-N,LBKWFLLIJCWXGB,O=C(CCl)NN1C(=O)NC2(CCCCC2)C1=O,geom_drugs,True,batch7,1.0,0.0178703032433986,0.0436048507690429,0.0
LBNDWPBDALEETI-UHFFFAOYSA-N,LBNDWPBDALEETI,COc1ccccc1N1C(=S)N=C(Nc2c(C)cccc2C)C12CCCC2,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.0200285259634256
LBOZHQUNGDNWNA-UHFFFAOYSA-N,LBOZHQUNGDNWNA,OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch7,0.8689863085746765,0.0009202218498103,0.1032485216856002,0.0276540461927652
LBWZZBNPBYRIBC-UHFFFAOYSA-N,LBWZZBNPBYRIBC,O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2o1,geom_drugs,True,batch7,0.7935730814933777,0.0,0.0,0.1468599736690521
LBXIAHFWOUNFCV-UHFFFAOYSA-N,LBXIAHFWOUNFCV,CC(C)(C)C1CCc2c(sc(N)c2C(N)=O)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3598251044750213
LCQYECZIKDKZRM-UHFFFAOYSA-N,LCQYECZIKDKZRM,CC(C)NC(=S)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4984514713287353
LCYWNLKUSCPDOH-UHFFFAOYSA-N,LCYWNLKUSCPDOH,S=C(NCc1ccccc1)N1CCn2cccc2C1c1ccncc1,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.6043754816055298
LDLYKRKLWJUWHW-UHFFFAOYSA-N,LDLYKRKLWJUWHW,O=C(NCc1ccco1)c1csc2c1CCCCC2,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.3190392255783081
LDSDYJUOBVMAHT-UHFFFAOYSA-N,LDSDYJUOBVMAHT,O=C(C1CCC1)N1CCC(O)(c2cccc(F)c2)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6008881330490112
LEBVLXFERQHONN-INIZCTEOSA-O,LEBVLXFERQHONN,CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,geom_drugs,True,batch7,1.0,0.0262786615639925,0.0885333567857742,0.5665088891983032
LEBVLXFERQHONN-UHFFFAOYSA-O,LEBVLXFERQHONN,CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,geom_drugs,True,batch7,1.0,0.0262786615639925,0.0885333567857742,0.5665088891983032
LECZXZOBEZITCL-UHFFFAOYSA-O,LECZXZOBEZITCL,Cc1nc(Nc2ccc(F)cc2)nc([NH+]2CCc3ccccc3C2C)c1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.4688578248023987
LEKHVWUJAZQJEM-UHFFFAOYSA-N,LEKHVWUJAZQJEM,Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c2ccccc2n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3747572004795074
LENGHKOBRKERHA-UHFFFAOYSA-N,LENGHKOBRKERHA,O=C(NCc1ccccc1)C1COc2ccccc2O1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
LEPYXXIYACUCTR-UHFFFAOYSA-N,LEPYXXIYACUCTR,CC1(C)CC2CC(C)(CN2C(=O)NC(=O)c2ccccc2)C1,geom_drugs,True,batch7,1.0,0.0089181149378418,0.0434962138533592,0.1532604396343231
LESQUXIIVOZNRU-UHFFFAOYSA-N,LESQUXIIVOZNRU,CCn1ncc(Br)c1C(=O)Nc1ccccc1OC,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.2676095068454742
LEXOTFKKIMTANP-NVNXTCNLSA-N,LEXOTFKKIMTANP,C/C(=N/NC(=O)c1ccc(Br)s1)c1ccncc1,geom_drugs,True,batch7,0.7709025740623474,0.0,0.0,0.3430581986904144
LEYSMLJYTRMAED-UHFFFAOYSA-N,LEYSMLJYTRMAED,Cc1ccc(S(=O)(=O)NCc2ccccc2C)cc1,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.2794261872768402
LFBZPGUVVGETIE-UHFFFAOYSA-N,LFBZPGUVVGETIE,O=C(O)CN=C1NC2(CCCCC2)Cc2ccccc21,geom_drugs,True,batch7,0.5463443398475647,0.0309057347476482,0.1413154006004333,0.0
LFBZZHVSGAHQPP-UHFFFAOYSA-N,LFBZZHVSGAHQPP,CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.0
LFEDVWFAJWDRJV-UHFFFAOYSA-N,LFEDVWFAJWDRJV,CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(C)ccc2O1,geom_drugs,True,batch7,1.0,0.0409564785659313,0.0421147495508194,0.398323655128479
LFJUVPBDHBBXKT-UHFFFAOYSA-N,LFJUVPBDHBBXKT,CCOc1ccc(C(=O)Nc2ccncc2)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.282421201467514
LFKFOZVBTANXNZ-UHFFFAOYSA-N,LFKFOZVBTANXNZ,CCCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,geom_drugs,True,batch7,0.9751774072647096,0.0,0.0,0.0
LFQDUGANZTWVMK-UHFFFAOYSA-N,LFQDUGANZTWVMK,Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1,geom_drugs,True,batch7,1.0,0.009289919398725,0.1521423012018203,0.0
LFRDEVWAMJRBPU-UHFFFAOYSA-N,LFRDEVWAMJRBPU,FC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,geom_drugs,True,batch7,1.0,0.0043346690945327,0.0108812376856803,0.0
LFROCFDQMGUQAE-MHWRWJLKSA-N,LFROCFDQMGUQAE,CC(=O)Nc1ccc(/C=C2/Sc3ccccc3C2=O)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8596393465995789
LFYJSSARVMHQJB-QIXNEVBVSA-N,LFYJSSARVMHQJB,C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.0745795667171478
LGJAXSGTPKDJHN-UHFFFAOYSA-O,LGJAXSGTPKDJHN,Clc1ccc(-c2ccc(C[NH2+]CC3CCCO3)o2)cc1,geom_drugs,True,batch7,1.0,0.0850271359086036,0.1486550420522689,0.5077221989631653
LGQVQRZPJCQBQV-UHFFFAOYSA-N,LGQVQRZPJCQBQV,N#CC1=C(S)N(c2ccccc2)C(c2ccco2)NC1=O,geom_drugs,True,batch7,0.5463443398475647,0.0,0.0,0.1231367960572242
LGTHCIBTGAMHMK-UHFFFAOYSA-N,LGTHCIBTGAMHMK,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1,geom_drugs,True,batch7,0.9589627385139464,0.0,0.0,0.279653936624527
LGXKAGKITRVDGE-UHFFFAOYSA-O,LGXKAGKITRVDGE,CN1CCN(CC[NH+]2CCn3c2nc2ccccc23)CC1,geom_drugs,True,batch7,1.0,0.039058394730091,0.0858453661203384,0.0
LHMXSGJHEUTTLE-UHFFFAOYSA-O,LHMXSGJHEUTTLE,COc1ccc(N(C(=O)c2ccc(F)cc2)C2=CC3CCC(C2)[NH+]3C)cc1,geom_drugs,True,batch7,0.94516521692276,0.0051349205896258,0.1389334499835968,0.311754822731018
LHSNENPABAADRR-UHFFFAOYSA-N,LHSNENPABAADRR,O=P(Nc1c(Cl)cccc1Cl)(c1ccccc1)c1nc2c(s1)CCCC2,geom_drugs,True,batch7,0.7238799929618835,0.0,0.0,0.1650364249944687
LHULDYOHOFDUNM-UHFFFAOYSA-N,LHULDYOHOFDUNM,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1Cl,geom_drugs,True,batch7,0.8333140015602112,0.0185019504278898,0.1462900936603546,0.7603221535682678
LIAUGCYJKMGURJ-UHFFFAOYSA-N,LIAUGCYJKMGURJ,COc1ccc(C)cc1NC(=O)c1nn(C)cc1Br,geom_drugs,True,batch7,0.8227894902229309,0.0,0.0,0.4448738992214203
LIKHXLCMRMLWIA-UHFFFAOYSA-N,LIKHXLCMRMLWIA,CC1CCc2nc(N)c(C#N)c(-c3ccncc3)c2C1,geom_drugs,True,batch7,0.8495286703109741,0.0,0.0,0.1249957680702209
LITYOAMZVKPAFJ-UHFFFAOYSA-N,LITYOAMZVKPAFJ,O=C(NC1CCCCCCC1)NC1CCCCC1,geom_drugs,True,batch7,1.0,0.0426927097141742,0.0430679433047771,0.560476541519165
LIZIOVMAJOJSNM-UHFFFAOYSA-N,LIZIOVMAJOJSNM,COc1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1,geom_drugs,True,batch7,0.7716982960700989,8.68632851052098e-05,0.0206290762871503,0.0
LJGHYPLBDBRCRZ-UHFFFAOYSA-N,LJGHYPLBDBRCRZ,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.569723904132843
LJHWMEFOWPATJQ-UXHICEINSA-O,LJHWMEFOWPATJQ,CCOC(=O)[C@@H]1CC[NH+](Cc2ccccc2)C[C@H]1c1ccccc1,geom_drugs,True,batch7,1.0,0.077614389359951,0.0784896314144134,0.623790979385376
LJIYYBNCQZTMPA-UHFFFAOYSA-N,LJIYYBNCQZTMPA,CCc1ccc(NC(=O)c2onc(C)c2Cl)cc1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.3763889968395233
LJYNXMMMAARRQC-UHFFFAOYSA-N,LJYNXMMMAARRQC,Cc1ccc2nc(-c3ccccc3)c(CN3CCN(c4ccccc4F)CC3)n2c1,geom_drugs,True,batch7,1.0,0.1316383928060531,0.1316706091165542,0.6342924237251282
LKFROTKIHSCCSP-UHFFFAOYSA-N,LKFROTKIHSCCSP,CCc1cc2c(NCC3CCCO3)ncnc2s1,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.0
LKJHMFSAGKKMNI-UHFFFAOYSA-N,LKJHMFSAGKKMNI,Oc1ccc2ccccc2c1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1,geom_drugs,True,batch7,0.845880389213562,0.0314250327646732,0.0646304413676261,0.004258100874722
LKJUICXNJNDAAR-UHFFFAOYSA-N,LKJUICXNJNDAAR,CCC1CCCCN1C(=O)Nc1cc(Cl)ccc1OC,geom_drugs,True,batch7,1.0,0.0215063616633415,0.0433569923043251,0.0
LKKDLBSFTPNAEB-XNTDXEJSSA-N,LKKDLBSFTPNAEB,C/C(=N\NC(=O)c1sccc1C)c1ccncc1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.0
LKLCXKAYUHYWRB-UHFFFAOYSA-N,LKLCXKAYUHYWRB,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc2ccccc2c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1807673275470733
LKYSZEMWNWCNAM-UHFFFAOYSA-N,LKYSZEMWNWCNAM,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1,geom_drugs,True,batch7,0.9670400023460388,0.0,0.0,0.3728029429912567
LLJYMWURATYZSP-UHFFFAOYSA-N,LLJYMWURATYZSP,COc1ccc(Nc2nc(=O)[nH]nc2C)cc1,geom_drugs,True,batch7,0.6201061010360718,0.045946042984724,0.0467216894030571,0.0
LLMKTDQDFYIJMW-UHFFFAOYSA-N,LLMKTDQDFYIJMW,O=C1CC(N2CCSCC2)C(=O)N1c1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.0566244423389434,0.1315379440784454,0.2256508916616439
LLTGGIWRALLTSM-UHFFFAOYSA-N,LLTGGIWRALLTSM,O=C(NCCO)c1cccc2c1-c1ccccc1C2=O,geom_drugs,True,batch7,0.424764335155487,0.0,0.0,0.2185385972261428
LMCPZGSZKWYTKA-UHFFFAOYSA-N,LMCPZGSZKWYTKA,CN1CCC(N(C)C(=O)NC2CCCCC2)CC1,geom_drugs,True,batch7,1.0,0.0823855921626091,0.082504317164421,0.0
LMERJRVGFBHEIQ-UHFFFAOYSA-N,LMERJRVGFBHEIQ,COc1cc2c(cc1Cl)C(=O)C(F)(c1ccccc1)C(=O)N2,geom_drugs,True,batch7,0.8811323046684265,0.0,0.0,0.4699409306049347
LMLNXBLUAMUFNZ-UHFFFAOYSA-N,LMLNXBLUAMUFNZ,CCc1c(C)sc(NC(=O)C2CCCO2)c1C#N,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.6115607023239136
LMVLICSGVDWDSM-UHFFFAOYSA-N,LMVLICSGVDWDSM,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,geom_drugs,True,batch7,1.0,0.0,0.0,0.9382179379463196
LNNIKLNELUQODG-GQCTYLIASA-N,LNNIKLNELUQODG,O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.6180521845817566
LNQQIKJLUNIPGB-UHFFFAOYSA-N,LNQQIKJLUNIPGB,COC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F,geom_drugs,True,batch7,0.598231315612793,6.045611735316925e-05,0.0251846630126237,0.5535925030708313
LNTXOXYPBIGGHW-UHFFFAOYSA-N,LNTXOXYPBIGGHW,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1,geom_drugs,True,batch7,0.6817218661308289,0.0,0.0,0.2134899049997329
LNUMEZKUSAWDJM-UHFFFAOYSA-N,LNUMEZKUSAWDJM,CCCCCCn1c(C(C)O)nc2ccccc21,geom_drugs,True,batch7,1.0,0.0,0.0,0.7526410222053528
LOODFXXGLJVXQT-GZTJUZNOSA-N,LOODFXXGLJVXQT,C/C(=N\Nc1ccccn1)c1ccc(C#N)cc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.1547677367925644
LOOMGBANYDMLRT-UHFFFAOYSA-N,LOOMGBANYDMLRT,CCOP(=O)(C#CC(C)(C)C)C(O)(c1ccccc1)C(F)(F)F,geom_drugs,True,batch7,0.676061749458313,0.0015656067989766,0.0240871869027614,0.4314844310283661
LOQUXPIMUMSWFA-UHFFFAOYSA-N,LOQUXPIMUMSWFA,Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
LOQUYXSLCUOCKW-UHFFFAOYSA-N,LOQUYXSLCUOCKW,O=Cc1c(NC2CCCCC2)c2ccccc2[nH]c1=O,geom_drugs,True,batch7,0.6201061010360718,0.0,0.0,0.0
LOSJNRBXNQTUNT-UHFFFAOYSA-N,LOSJNRBXNQTUNT,Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2,geom_drugs,True,batch7,1.0,0.0772133246064186,0.0903866216540336,0.5198933482170105
LOTATGVWSZVHJX-UHFFFAOYSA-N,LOTATGVWSZVHJX,S=c1[nH]nc(-c2cccc(Cl)c2)n1CCN1CCCCC1,geom_drugs,True,batch7,0.8592575192451477,0.0811138749122619,0.1222381144762039,0.6438105702400208
LOVYUXPYQODUEJ-UHFFFAOYSA-N,LOVYUXPYQODUEJ,O=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1,geom_drugs,True,batch7,0.8454599976539612,0.0161062870174646,0.0437953881919384,0.2434704005718231
LPLIFBCMDOJGDR-WYMLVPIESA-N,LPLIFBCMDOJGDR,C=CCOc1ccc(/C(CC)=N/O)c(OC)c1,geom_drugs,True,batch7,1.0,0.0813827142119407,0.1834269016981125,0.0194824840873479
LPMPPYTYFNJDFX-UHFFFAOYSA-N,LPMPPYTYFNJDFX,CC1CCCC(NC(=O)Cc2ccc(Br)cc2)C1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.8157542943954468
LPPMOHMAXHHQQW-GZTJUZNOSA-N,LPPMOHMAXHHQQW,C/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1,geom_drugs,True,batch7,0.7498234510421753,0.0,0.0,0.1325690448284149
LPSZYSLEMTUXMK-UHFFFAOYSA-N,LPSZYSLEMTUXMK,CC(C)c1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c2c1CCCC2,geom_drugs,True,batch7,0.2950469851493835,0.0,0.0,0.7200191617012024
LPYNZCSHQQQBOD-UHFFFAOYSA-N,LPYNZCSHQQQBOD,O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch7,0.7198113203048706,0.0180746987462043,0.0429525636136531,0.2761514484882355
LQIFGBZNCMFSGI-UHFFFAOYSA-N,LQIFGBZNCMFSGI,O=C(NCN1CCc2ccccc2C1)c1ccccc1,geom_drugs,True,batch7,1.0,0.1493721306324005,0.1494280844926834,0.3022643625736236
LQPGMZRJIRKDEN-UHFFFAOYSA-N,LQPGMZRJIRKDEN,CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(N)=O,geom_drugs,True,batch7,0.520400881767273,0.0008133615483529,0.0105811525136232,0.2930892705917358
LQVIEQQCGZUCFR-UHFFFAOYSA-N,LQVIEQQCGZUCFR,Cc1cc2c(c(=O)o1)C(C(C)C)C(C#N)=C(N)O2,geom_drugs,True,batch7,0.94516521692276,0.0173206944018602,0.0488281324505806,0.1867086142301559
LQZDITVHPBWIFA-UHFFFAOYSA-N,LQZDITVHPBWIFA,OCc1nnn(-c2cccc(C(F)(F)F)c2)c1CO,geom_drugs,True,batch7,0.8932783007621765,0.0036388109438121,0.0113516524434089,0.4726603329181671
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LRHBWVKJFUBDAI-UHFFFAOYSA-N,LRHBWVKJFUBDAI,CC(=O)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.4343731999397278
LRKFFLMURJVBAR-UHFFFAOYSA-N,LRKFFLMURJVBAR,Cc1cc(C(=O)NNc2cc(Cl)ccc2Cl)no1,geom_drugs,True,batch7,0.9289505481719972,0.0,0.0,0.2154476940631866
LRRMQNGSYOUANY-OMCISZLKSA-N,LRRMQNGSYOUANY,O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O,geom_drugs,True,batch7,1.0,0.0022287026513367,0.142396405339241,0.1574369966983795
LRSSLFRPVMFDRE-UHFFFAOYSA-N,LRSSLFRPVMFDRE,CN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch7,0.6460495591163635,0.0001160160463768,0.1367123872041702,0.1492135524749755
LRWNVTZFRWJIQW-UHFFFAOYSA-N,LRWNVTZFRWJIQW,COc1cccc(OC)c1OCCN1CCCC1,geom_drugs,True,batch7,1.0,0.0513694025576114,0.1323831677436828,0.5552938580513
LSDVGELVPNKBPO-UHFFFAOYSA-N,LSDVGELVPNKBPO,Cc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.9370301961898804
LSIACABSACQTKJ-UHFFFAOYSA-N,LSIACABSACQTKJ,O=C(Nc1cccc2ccccc12)N1CC=C(c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0294083189219236,0.0424352996051311,0.4307960569858551
LTSGSFRZJKFMMU-UHFFFAOYSA-N,LTSGSFRZJKFMMU,CC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1,geom_drugs,True,batch7,0.8454599976539612,0.0351298190653324,0.0447712503373622,0.4347358345985412
LTTKIGSXIAQOSY-UHFFFAOYSA-N,LTTKIGSXIAQOSY,CC(C)(C)NC(=O)Nc1ccc2nccnc2c1,geom_drugs,True,batch7,0.7935730814933777,0.0096784867346286,0.0433305129408836,0.1280541867017746
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LUDAMWSZJVOJTF-UHFFFAOYSA-N,LUDAMWSZJVOJTF,CCCCc1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1769607216119766
LUDNRBAAWJXVLM-UHFFFAOYSA-N,LUDNRBAAWJXVLM,CCc1ccc(NC(=O)Nc2ccncc2)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0387762747704982,0.0432455576956272,0.4576282799243927
LUOYTQHKFPCKMG-UHFFFAOYSA-N,LUOYTQHKFPCKMG,COc1ccc(NC(=O)C2CCCO2)c(OC)c1,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.135573148727417
LUQHYSXMPGKDPT-UHFFFAOYSA-N,LUQHYSXMPGKDPT,COC(=O)c1sccc1NC(=O)c1ccc(Br)s1,geom_drugs,True,batch7,0.7449590563774109,0.0177288670092821,0.0469700321555137,0.3728073537349701
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LUYPAJTZTNUQNV-UHFFFAOYSA-N,LUYPAJTZTNUQNV,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc(F)c2)=NO1,geom_drugs,True,batch7,1.0,1.6577125279582106e-05,0.0113552240654826,0.0
LVAULVAHYWWAQO-UHFFFAOYSA-N,LVAULVAHYWWAQO,Cc1cc(C)c2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7411754727363586
LVHDMTIVFYFVJJ-UHFFFAOYSA-N,LVHDMTIVFYFVJJ,CC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1,geom_drugs,True,batch7,0.896551251411438,0.00062973954482,0.0117693152278661,0.4615359902381897
LVHWRGUQGJLARP-UHFFFAOYSA-N,LVHWRGUQGJLARP,COc1ccccc1NC(=S)NCC1CCCO1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
LVIRGEJLFNCULO-UHFFFAOYSA-N,LVIRGEJLFNCULO,CCn1c(/C=C/N(C)c2ccccc2)[n+](CC)c2ccc(Cl)cc21,geom_drugs,True,batch7,0.6817218661308289,0.0,0.0,0.5267102718353271
LVIUXYKXKDLEJT-UHFFFAOYSA-N,LVIUXYKXKDLEJT,O=C(Cc1cccs1)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch7,1.0,0.0312361996620893,0.0865776315331459,0.7610428333282471
LVMJIHHDOXUTII-UCFFOFKASA-N,LVMJIHHDOXUTII,O=C1NCC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H]12,geom_drugs,True,batch7,0.9670400023460388,0.0,0.0,0.1447853147983551
LVXYUNSCWCGALH-UHFFFAOYSA-N,LVXYUNSCWCGALH,Cc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)s1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7994145750999451
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LWPIDONEXXMZLL-UHFFFAOYSA-N,LWPIDONEXXMZLL,N#CCC(=O)Nn1c(=S)[nH]c2ccccc2c1=O,geom_drugs,True,batch7,0.6938678622245789,0.0,0.0,0.0
LWPLXYPCRZFALK-UHFFFAOYSA-N,LWPLXYPCRZFALK,CC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch7,0.9808375239372252,0.0583385378122329,0.1057138741016388,0.4990184009075165
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LWZUUNIDWNNRQN-UHFFFAOYSA-N,LWZUUNIDWNNRQN,OCCN1C2CCC1CC(O)(c1ccc(F)cc1)C2,geom_drugs,True,batch7,1.0,0.0118172084912657,0.1175726354122161,0.252141535282135
LXBZXWJSPFHBDK-UHFFFAOYSA-O,LXBZXWJSPFHBDK,CCc1cccc(NC(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1,geom_drugs,True,batch7,0.9711086750030518,1.204140858135361e-07,0.0114768417552113,0.0
LYGABTPJDFCLOW-WJDWOHSUSA-N,LYGABTPJDFCLOW,Cc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.35708749294281
LYOAUTADFVMMQF-UHFFFAOYSA-N,LYOAUTADFVMMQF,CCNC(=O)CCCOc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.1915652751922607
LYOLXBJTZOMHAK-UHFFFAOYSA-N,LYOLXBJTZOMHAK,Cc1nc(CNS(=O)(=O)c2ccc(Cl)cc2)cs1,geom_drugs,True,batch7,0.5504130125045776,0.0,0.0,0.3261841535568237
LYRMTJHTGHQCCL-UHFFFAOYSA-N,LYRMTJHTGHQCCL,O=C(CSCc1cccc(F)c1)NCc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8039776086807251
LYTRGAWLJLRTGI-UHFFFAOYSA-N,LYTRGAWLJLRTGI,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,geom_drugs,True,batch7,1.0,0.0877428650856018,0.1402861773967743,0.3376048505306244
LZBVOGQYFJXVRF-UHFFFAOYSA-N,LZBVOGQYFJXVRF,CC(=O)N(C)c1nc(N)n(-c2ccccc2)n1,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.4026504158973694
LZCIFKOOTQDPAR-UHFFFAOYSA-N,LZCIFKOOTQDPAR,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2cccc(F)c2)=NO1,geom_drugs,True,batch7,0.9670400023460388,0.001272271038033,0.0122977858409285,0.4185984432697296
LZLDNROIGJCFHP-UHFFFAOYSA-N,LZLDNROIGJCFHP,CSCCC1C(=O)OC2(C)CC(C)(C)NC(=S)N12,geom_drugs,True,batch7,0.8495286703109741,0.0193408653140068,0.0423964969813823,0.1684313863515854
LZMKCTVLJCZBAQ-UHFFFAOYSA-N,LZMKCTVLJCZBAQ,O=C1Nc2ccccc2OC1CC(=O)N1CCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0277435854077339
LZMUNRZLNDFJBL-TWGQIWQCSA-N,LZMUNRZLNDFJBL,COc1ccc(OC)c(/C=C2\NC(=O)NC2=O)c1,geom_drugs,True,batch7,0.5682191252708435,0.0194269549101591,0.0438038930296897,0.0
LZOYNISHBLLIHZ-UHFFFAOYSA-N,LZOYNISHBLLIHZ,CN(C(=S)NC(=O)Cc1ccccc1)c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4561635851860046
LZQQFVYGQLFZIO-UHFFFAOYSA-N,LZQQFVYGQLFZIO,O=C1C(Cc2ccccc2O)NC(=S)N1c1ccccc1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.0
MAEHOQZRTQHSGN-UHFFFAOYSA-N,MAEHOQZRTQHSGN,CC1=NN(C(=O)c2csc(C(C)C)c2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch7,1.0,0.0039578466676175,0.0068496912717819,0.4888868629932403
MAUUZSDODMYDIS-UHFFFAOYSA-N,MAUUZSDODMYDIS,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7557153701782227
MAZMWHIKUIVNNM-UHFFFAOYSA-N,MAZMWHIKUIVNNM,CCc1cc(=O)[nH]c(SCc2cccnc2)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
MBAWOCYLSWCWEY-UHFFFAOYSA-N,MBAWOCYLSWCWEY,COc1ccccc1C(=O)Nc1c(C)cc(Br)cc1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.4742258489131927
MBAXYDNQLXXKNL-UHFFFAOYSA-N,MBAXYDNQLXXKNL,Nc1cccc2c1C(=O)N(Cc1cccc(Cl)c1)C2=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.1017966270446777
MBDDVZJGNSHXPL-UHFFFAOYSA-O,MBDDVZJGNSHXPL,C=CCNC(=S)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.12288299202919,0.1303916126489639,0.3518491387367248
MCHZHPCOKDKRMX-UHFFFAOYSA-N,MCHZHPCOKDKRMX,CCc1ccc(C(C)NC(=O)C2CCCC2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1353480517864227
MCJIXNUKGJCWRD-QGOAFFKASA-N,MCJIXNUKGJCWRD,C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
MCJNXCOLFBZYNX-UHFFFAOYSA-N,MCJNXCOLFBZYNX,CCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.0204192902892828,0.0436047911643981,0.0
MCMRHIIVSHWBEA-UHFFFAOYSA-N,MCMRHIIVSHWBEA,O=C(O)C1CCCN1C(=O)NC1CCCCC1,geom_drugs,True,batch7,0.8973469734191895,0.0211403481662273,0.0429454781115055,0.0
MCRTVLJNXKXHBA-UHFFFAOYSA-N,MCRTVLJNXKXHBA,CCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,geom_drugs,True,batch7,0.8932783007621765,0.0468261577188968,0.1212746128439903,0.734025239944458
MCVMASKKAZFGBG-UHFFFAOYSA-N,MCVMASKKAZFGBG,COc1cc2c(c(OC)c1)C(c1ccncc1)CC(=O)N2,geom_drugs,True,batch7,1.0,0.0,0.0,0.0978967323899269
MDJXKNLPTDVNJN-UHFFFAOYSA-N,MDJXKNLPTDVNJN,N#Cc1ccccc1N=C1CCCN1Cc1ccccc1,geom_drugs,True,batch7,1.0,0.0174054261296987,0.1414848417043686,0.0
MDORTNGEZRODLS-UHFFFAOYSA-N,MDORTNGEZRODLS,O=C(CN1CCc2[nH]c3ccccc3c2C1)N1CCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5729644894599915
MDQJNEGESAJFAC-UHFFFAOYSA-N,MDQJNEGESAJFAC,Cc1ccc(C(=O)NNC2=Nc3cccc4cccc2c34)cc1,geom_drugs,True,batch7,0.7676295638084412,0.0,0.0,0.8258867859840393
MDYBBNNUNVORBS-CHHVJCJISA-N,MDYBBNNUNVORBS,Cc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C,geom_drugs,True,batch7,0.6501182317733765,0.0,0.0,0.4087472259998321
MEECPSQKDPOBDW-VMPITWQZSA-N,MEECPSQKDPOBDW,O=C(/C=C/c1ccc(Cl)cc1)NCc1cccs1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.0049280188977718
MEFWZKXYBCMXPK-UHFFFAOYSA-N,MEFWZKXYBCMXPK,Cc1ccccc1C(=O)NCCSc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0221731942147016
MEMGOYZHMQABFZ-UHFFFAOYSA-O,MEMGOYZHMQABFZ,O=C(COc1ccccc1)OC1C[NH+]2CCC1CC2,geom_drugs,True,batch7,0.9711086750030518,0.0534351766109466,0.0874513834714889,0.4263259768486023
MEPQVZPPPLLVQK-UHFFFAOYSA-N,MEPQVZPPPLLVQK,COc1ccccc1N1CCN(C2CCCC(C)C2)CC1,geom_drugs,True,batch7,1.0,0.0584838949143886,0.1215566918253898,0.1934934705495834
MEYDQTXPLFHAEL-UHFFFAOYSA-N,MEYDQTXPLFHAEL,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N,geom_drugs,True,batch7,0.9289505481719972,0.0,0.0,0.5914552211761475
MFADRCQAABXHDJ-UHFFFAOYSA-N,MFADRCQAABXHDJ,Cc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)CCC3,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.0
MFMAMQBHCIVIOI-RCCKNPSSSA-N,MFMAMQBHCIVIOI,Cc1cc(N/N=C2\CC(C)CC(C)(C)C2)nc2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.7336267232894897
MFMBOHMTFYYVAI-SSDOTTSWSA-N,MFMBOHMTFYYVAI,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,geom_drugs,True,batch7,0.5463443398475647,0.0,0.0,0.0
MFMFJCMBQSSMDO-UHFFFAOYSA-N,MFMFJCMBQSSMDO,CCCCN1C(=O)N(c2ccccc2Cl)C(C)(O)CC1(C)C,geom_drugs,True,batch7,1.0,0.0212418492883443,0.0446343980729579,0.0
MFNLHFUEHSIUPD-UHFFFAOYSA-O,MFNLHFUEHSIUPD,C[NH+]1CCC(OC(=O)Cc2ccc(Cl)cc2)CC1,geom_drugs,True,batch7,1.0,0.0812376663088798,0.0812838301062583,0.4968606531620025
MFOYMWQVCNNGAQ-FLIBITNWSA-N,MFOYMWQVCNNGAQ,CCOC(=O)NC(=O)/C(C#N)=C\c1ccccc1,geom_drugs,True,batch7,0.5722878575325012,0.0228754319250583,0.046121172606945,0.0
MFPKDUIMNIPMSH-UHFFFAOYSA-O,MFPKDUIMNIPMSH,CCCC[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch7,0.8195165395736694,0.0081717344000935,0.1289410591125488,0.2817232310771942
MFQPUFGHYQLDRC-WQRHYEAKSA-N,MFQPUFGHYQLDRC,C/C(=N/Nc1nc(C)cc(C)n1)c1ccc(Br)cc1,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.7742438316345215
MFTIGMUEIADPNR-UHFFFAOYSA-N,MFTIGMUEIADPNR,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccs1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1777303218841552
MFUAJZKXOYLGEV-UHFFFAOYSA-N,MFUAJZKXOYLGEV,CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3,geom_drugs,True,batch7,0.520400881767273,0.0,0.0,0.6370530724525452
MGAFCJQULOZDKA-UHFFFAOYSA-N,MGAFCJQULOZDKA,CCC(C)C1C(C#N)=C(N)Oc2n[nH]c(C)c21,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
MGBOZHCYSNCCOK-UHFFFAOYSA-N,MGBOZHCYSNCCOK,COc1ccc(Cc2c[nH]c(=O)[nH]c2=O)cc1,geom_drugs,True,batch7,0.9929835200309752,0.0402682237327098,0.0427240058779716,0.6958928108215332
MGGRUXRRQSGUGT-UHFFFAOYSA-N,MGGRUXRRQSGUGT,O=C(COC(=O)C1CC1)NCc1ccccc1Cl,geom_drugs,True,batch7,0.9711086750030518,0.0172050911933183,0.0474851690232753,0.2255188524723053
MGLMRPHRCHTNLX-UHFFFAOYSA-N,MGLMRPHRCHTNLX,CCOc1cc(Cl)c(NC(=O)CC)cc1OCC,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
MGLRQEHOVAZWMY-UHFFFAOYSA-O,MGLRQEHOVAZWMY,Cc1ccc[n+](C(C)C(=O)Nc2ccc(C)c(C)c2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
MGMMFJAPCZMKRX-UHFFFAOYSA-N,MGMMFJAPCZMKRX,O=c1[nH]c(SCC2CCCCO2)nc2ccccc12,geom_drugs,True,batch7,0.8754721879959106,0.0,0.0,0.0
MGSCFBGRMIORPJ-UHFFFAOYSA-N,MGSCFBGRMIORPJ,CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1,geom_drugs,True,batch7,1.0,0.0548232533037662,0.0614872239530086,0.7213448882102966
MGXVKAFLWRAWBO-UHFFFAOYSA-N,MGXVKAFLWRAWBO,CC(CCc1ccccc1)NC(=O)c1ccccc1F,geom_drugs,True,batch7,1.0,0.0,0.0,0.1330326646566391
MHCUVSNFIKUPME-UHFFFAOYSA-N,MHCUVSNFIKUPME,COc1cc2c(cc1OC)C(c1ccccc1O)NCC2,geom_drugs,True,batch7,0.7457547783851624,0.02197334356606,0.1335345059633255,0.2879801392555237
MHJHNPCRJRMCLI-UHFFFAOYSA-N,MHJHNPCRJRMCLI,O=C(CSCc1ccccc1)Nc1nccs1,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.1909678727388382
MHLWBPYCLXBONT-UHFFFAOYSA-N,MHLWBPYCLXBONT,CSc1cccc(NC(=O)CSc2ccc(C)cc2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
MHQFILXFNJKKCL-UHFFFAOYSA-N,MHQFILXFNJKKCL,N#Cc1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3,geom_drugs,True,batch7,0.3688087165355682,0.0,0.0,0.4552534818649292
MIBPKOFRCFCING-UHFFFAOYSA-N,MIBPKOFRCFCING,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCCC1,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.1278120130300521
MIJYXULNPSFWEK-GTOFXWBISA-N,MIJYXULNPSFWEK,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
MIMHMLBEMDVDSD-UHFFFAOYSA-N,MIMHMLBEMDVDSD,Clc1ccc(-c2cc(CN3CCCCC3)no2)cc1Cl,geom_drugs,True,batch7,1.0,0.1375253349542617,0.1380342990159988,0.6049473881721497
MINNXTQGIRDHAI-UHFFFAOYSA-N,MINNXTQGIRDHAI,O=C(CSC1=NCCN1)NC1CCCCCC1,geom_drugs,True,batch7,0.8973469734191895,0.1247345805168151,0.1302770376205444,0.6141946315765381
MIQATMAUOFDNCO-UHFFFAOYSA-N,MIQATMAUOFDNCO,Cc1[nH]nc2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2,geom_drugs,True,batch7,0.7704821825027466,0.0,0.0,0.5258361101150513
MIUAWLSDZITJFD-UHFFFAOYSA-N,MIUAWLSDZITJFD,CC1(C)c2ccccc2N(CC(N)=O)C12C=Cc1ccccc1O2,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.0
MIXLWHOCFNVHPH-UHFFFAOYSA-N,MIXLWHOCFNVHPH,Cc1cccc(C(CC(=O)N2CCCC2)c2ccccc2)c1O,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.0
MJCBKKPOEAMEOT-UHFFFAOYSA-N,MJCBKKPOEAMEOT,CC1CCCCN1CC(O)c1c[nH]c2ccccc12,geom_drugs,True,batch7,1.0,0.0368233546614646,0.0771122202277183,0.0
MJCLMWYJIAUXBJ-UHFFFAOYSA-N,MJCLMWYJIAUXBJ,FC(F)Oc1ccc(NC(=S)NC2CCSc3ccccc32)cc1,geom_drugs,True,batch7,0.8211530447006226,0.0068931002169847,0.0069085774011909,0.5149235129356384
MJISRSSBMBFIOM-UHFFFAOYSA-N,MJISRSSBMBFIOM,CCCCOc1ncnc2c1[nH]c1ccc(C)cc12,geom_drugs,True,batch7,0.9670400023460388,0.0,0.0,0.3654442429542541
MJVOPZSRCQXXHC-UHFFFAOYSA-N,MJVOPZSRCQXXHC,CC1(C)CC(=O)C=C(NCc2cccc(C(F)(F)F)c2)C1,geom_drugs,True,batch7,1.0,0.0093551967293024,0.0120462905615568,0.7084532976150513
MJWGRHPCAHJZBS-UHFFFAOYSA-N,MJWGRHPCAHJZBS,CCCCOc1ccccc1NC(=O)C=C(C)C,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.0
MJYURYZEAPEONQ-UHFFFAOYSA-N,MJYURYZEAPEONQ,Cc1cccc(C(=O)NC(=S)N(C)C2CCCCC2)c1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.410098671913147
MKDWQYNQCGNQGX-UHFFFAOYSA-N,MKDWQYNQCGNQGX,Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(C)c1,geom_drugs,True,batch7,1.0,0.0238264221698045,0.0436849184334278,0.7921010255813599
MKISMWWRVQYMSB-UHFFFAOYSA-N,MKISMWWRVQYMSB,Fc1ccc(CN2CCCN(C(=S)Nc3ccc(F)cc3)CC2)cc1,geom_drugs,True,batch7,1.0,0.0567791499197483,0.1262494474649429,0.0
MKJKVBNEMGZKAD-UHFFFAOYSA-N,MKJKVBNEMGZKAD,O=C(NC(C(Cl)Cl)N1CCOCC1)c1ccccc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
MKSIAZBEGBZBKC-UHFFFAOYSA-N,MKSIAZBEGBZBKC,CN(C)CC#CCC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.8454599976539612,0.000210145037272,0.1483649909496307,0.0599842108786106
MKUZAQYYPKTASX-SILNSSARSA-N,MKUZAQYYPKTASX,O=C1/C(=C/c2ccccc2)NC(=S)N1C(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.1435059756040573
MLBNGTYWDGBTID-UHFFFAOYSA-N,MLBNGTYWDGBTID,COC(=O)c1sccc1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch7,0.9289505481719972,0.006396151613444,0.0466024987399578,0.2945018410682678
MLBPCEJDOPFPJU-UHFFFAOYSA-N,MLBPCEJDOPFPJU,Cc1cccc(C(CC(=O)O)NC(=O)C(F)(F)F)c1,geom_drugs,True,batch7,0.9970521926879884,0.011985751800239,0.0283854231238365,0.5381631851196289
MLGDPXDDHRNCQF-UHFFFAOYSA-O,MLGDPXDDHRNCQF,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(Br)s2)c1,geom_drugs,True,batch7,0.8413913249969482,0.0,0.0,0.0
MLISMYSIFNNHFK-UHFFFAOYSA-N,MLISMYSIFNNHFK,COc1cccc(Nc2ncccc2C(=O)O)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
MLWIYODOURBGPI-UHFFFAOYSA-N,MLWIYODOURBGPI,O=C1C=C2CC3(O)COc4cc(O)ccc4C3=C2C=C1O,geom_drugs,True,batch7,0.7676295638084412,0.0,0.0,0.8815760016441345
MLYUGBQZLFRDTL-UHFFFAOYSA-N,MLYUGBQZLFRDTL,COc1ccc(CC(=O)Nc2nc(C)cs2)cc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.0
MMBDCOQGOCIYOU-UHFFFAOYSA-N,MMBDCOQGOCIYOU,O=C(Nc1nc2c(s1)CCCC2)Oc1ccccc1,geom_drugs,True,batch7,0.7198113203048706,0.0230197478085756,0.0460475049912929,0.0
MMBVRZOCPGIYRT-LJQANCHMSA-N,MMBVRZOCPGIYRT,CN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,0.9970521926879884,0.0031209820881485,0.1265479624271392,0.2027146518230438
MMIJKEYDBFUADN-UHFFFAOYSA-N,MMIJKEYDBFUADN,CC(C)(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3,geom_drugs,True,batch7,1.0,0.0,0.0,0.473046600818634
MMKNBFSDCOALQO-UHFFFAOYSA-N,MMKNBFSDCOALQO,Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch7,0.468513935804367,0.0,0.0,0.2497562021017074
MMOSXTJWJAFEOQ-UHFFFAOYSA-N,MMOSXTJWJAFEOQ,O=C(Nc1ccccc1)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.4088180661201477
MMQAYCGYYDVJFN-UHFFFAOYSA-N,MMQAYCGYYDVJFN,CN(C)c1ccc(NC(=O)c2cnsn2)cc1,geom_drugs,True,batch7,0.9232904314994812,0.0,0.0,0.3819832801818847
MMROUTXCBZOQOB-UHFFFAOYSA-N,MMROUTXCBZOQOB,C=CCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1,geom_drugs,True,batch7,0.7757669687271118,0.0,0.0,0.0
MMVYAKGBFSWVAV-UHFFFAOYSA-N,MMVYAKGBFSWVAV,Cc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.4538825154304504
MNLLDLYFYMLCJN-UHFFFAOYSA-N,MNLLDLYFYMLCJN,CC(=O)c1cccc(NC(=S)NC2CCCCC2)c1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.4662958085536957
MNLLTWRUVLQQFD-UHFFFAOYSA-N,MNLLTWRUVLQQFD,CCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O,geom_drugs,True,batch7,0.7554835677146912,0.0041039590723812,0.0468356870114803,0.2548825144767761
MNUFHOQBBCGCAH-LZYBPNLTSA-N,MNUFHOQBBCGCAH,O=C(Cc1c(F)cccc1Cl)N/N=C/c1cccs1,geom_drugs,True,batch7,0.8580414056777954,0.0,0.0,0.0
MNZOYOIUZVPTBY-UHFFFAOYSA-N,MNZOYOIUZVPTBY,CCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch7,1.0,0.0264055728912353,0.0532824955880641,0.0
MOCSGTGJXPZQJJ-UHFFFAOYSA-N,MOCSGTGJXPZQJJ,CCCCOC(=O)Nc1nc2ccccc2s1,geom_drugs,True,batch7,0.8235852122306824,0.016217490658164,0.0451424494385719,0.2012749463319778
MOQCKKLCFQKGQK-UHFFFAOYSA-N,MOQCKKLCFQKGQK,Cn1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21,geom_drugs,True,batch7,1.0,0.1133919656276702,0.1133921146392822,0.3493248224258423
MPDKTTQMJMCPIH-UHFFFAOYSA-N,MPDKTTQMJMCPIH,O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cncs1,geom_drugs,True,batch7,0.6460495591163635,0.0181994698941707,0.0450164452195167,0.8040199875831604
MPIISNQCEKKBQG-UHFFFAOYSA-N,MPIISNQCEKKBQG,CC1NC(=O)N(C)C2NC(=O)N(C)C(c3ccccc3)C12,geom_drugs,True,batch7,0.7976417541503906,0.0013926131650805,0.0429937131702899,0.2525610029697418
MPJVYKKPZALMPX-UHFFFAOYSA-N,MPJVYKKPZALMPX,COC(=O)c1cccc(NC(=O)c2ccccc2)c1,geom_drugs,True,batch7,0.7716982960700989,0.020345838740468,0.0471007078886032,0.0
MPLSFHQEHIKPCG-UHFFFAOYSA-N,MPLSFHQEHIKPCG,Cc1ccc(NC(=O)c2cnccn2)c(OC(F)F)c1,geom_drugs,True,batch7,1.0,0.0054298467002809,0.0079695647582411,0.885449230670929
MPUAFDKJGMQTBX-UHFFFAOYSA-N,MPUAFDKJGMQTBX,CCOC(=O)c1[nH]c2ccccc2c1N=CN(C)C,geom_drugs,True,batch7,0.6938678622245789,0.0454241447150707,0.0894513204693794,0.3153061866760254
MPWJLWUXEMAAFG-UHFFFAOYSA-N,MPWJLWUXEMAAFG,Cc1ccccc1CSCC(=O)NC1CCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7589853405952454
MQAVYCUOCYJPDJ-UHFFFAOYSA-N,MQAVYCUOCYJPDJ,Cc1ccc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6682934165000916
MQBUUXCSDWKGFR-UHFFFAOYSA-N,MQBUUXCSDWKGFR,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCN(C)CC3)c(=O)c2c1,geom_drugs,True,batch7,1.0,0.0002014219789998,0.1327984631061554,0.0
MQDWDVVAXWKTRI-UHFFFAOYSA-N,MQDWDVVAXWKTRI,CS(=O)(=O)NCc1csc(-c2ccccc2)n1,geom_drugs,True,batch7,0.6460495591163635,0.0,0.0,0.2832737565040588
MQGGNZXJRHEVFG-MHWRWJLKSA-N,MQGGNZXJRHEVFG,O=C(Nc1ccccc1)O/N=C/c1ccc(F)cc1,geom_drugs,True,batch7,0.6679243445396423,0.0203682370483875,0.0460021793842315,0.0
MQJBPJCXCHIVJG-AATRIKPKSA-N,MQJBPJCXCHIVJG,CCC(=O)N/C=C/n1cnc2cc(C(F)(F)F)ccc21,geom_drugs,True,batch7,0.9946199655532836,0.0095961969345808,0.0108310310170054,0.5819475650787354
MQJKPEGWNLWLTK-UHFFFAOYSA-N,MQJKPEGWNLWLTK,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
MQOYHPTXJMQLBG-UHFFFAOYSA-N,MQOYHPTXJMQLBG,CC1(C)Oc2ccc(C(=O)NN)cc2NC1=O,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.4101227521896362
MQSVIDDELUAILF-UHFFFAOYSA-N,MQSVIDDELUAILF,Cc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.0381121784448623
MQZLINDXEIXGOM-UHFFFAOYSA-N,MQZLINDXEIXGOM,CC(C)CNC(=O)C1C2C=CC(C2)C1C(=O)O,geom_drugs,True,batch7,1.0,0.0,0.0,0.5975647568702698
MRIZYDSZRRRMPI-UHFFFAOYSA-N,MRIZYDSZRRRMPI,CN(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1130454838275909
MRNLTVHCPLSHTM-UHFFFAOYSA-N,MRNLTVHCPLSHTM,Cc1ccc(CC(=O)Nc2ccccc2N2CCOCC2)cc1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.4419054090976715
MRXONCPGVXKHAR-UHFFFAOYSA-N,MRXONCPGVXKHAR,COCC(=O)Nc1nc(-c2ccccc2)ns1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.7860377430915833
MSEUQISSMRSQFO-UHFFFAOYSA-O,MSEUQISSMRSQFO,COCC(C)[NH2+]Cc1cccc(OC)c1OC,geom_drugs,True,batch7,1.0,0.1152283996343612,0.1179540231823921,0.6603038907051086
MSHNSTAMQKEEQA-UHFFFAOYSA-O,MSHNSTAMQKEEQA,C[NH+]1C2CCC1CC(N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1)C2,geom_drugs,True,batch7,1.0,0.0927372351288795,0.1313952207565307,0.5468034148216248
MSTPGDLNSPCRMX-NTCAYCPXSA-N,MSTPGDLNSPCRMX,O=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.4718935191631317
MTFYKRYBPFVMLN-UHFFFAOYSA-N,MTFYKRYBPFVMLN,Cc1ccccc1NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,geom_drugs,True,batch7,0.7238799929618835,0.0,0.0,0.0
MTNRVRCEYKGBQK-UHFFFAOYSA-N,MTNRVRCEYKGBQK,COc1ccc(NC(=O)c2onc(C)c2Cl)cc1,geom_drugs,True,batch7,0.6079601049423218,0.0,0.0,0.0
MTWXMCGNPUOBTM-UHFFFAOYSA-N,MTWXMCGNPUOBTM,COC(C(=O)NCc1ccccc1C)c1ccccc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.4617035686969757
MUJJUACHAFOJFQ-UHFFFAOYSA-N,MUJJUACHAFOJFQ,O=S(=O)(NN1CCOCC1)c1ccc(Br)cc1,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.8288163542747498
MUVVNQHRUQTFFH-UHFFFAOYSA-N,MUVVNQHRUQTFFH,CCC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C,geom_drugs,True,batch7,1.0,0.0289981849491596,0.0444245599210262,0.4711627662181854
MUXBDEHEXHLDJR-UHFFFAOYSA-N,MUXBDEHEXHLDJR,O=C(NCCc1ccccc1)c1ccc(=O)[nH]c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2212367206811905
MUZUZXBNNZQLPH-UHFFFAOYSA-N,MUZUZXBNNZQLPH,O=C(Nc1ccc(Cl)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.4105578660964966
MVAJSGLKBQHRCE-UHFFFAOYSA-O,MVAJSGLKBQHRCE,CC[NH+](CC)CCOc1ccccc1C(C)=O,geom_drugs,True,batch7,1.0,0.0966477766633033,0.1196850538253784,0.7891359329223633
MVHFVTXGXFBZDC-CMDGGOBGSA-N,MVHFVTXGXFBZDC,CC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,geom_drugs,True,batch7,0.9970521926879884,0.0008356443722732,0.0410858914256095,0.2595833241939544
MVLIZWPXIALUBA-UHFFFAOYSA-N,MVLIZWPXIALUBA,COCCNC(=O)Cc1cn(C)c2ccccc12,geom_drugs,True,batch7,0.8495286703109741,0.0,0.0,0.0
MVLPAXKBZMIDLV-UHFFFAOYSA-N,MVLPAXKBZMIDLV,Cc1cccc(-n2nc3c(c2NC(=O)C(C)C)CSC3)c1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.5501009225845337
MVNNBWUETIDNRH-UHFFFAOYSA-N,MVNNBWUETIDNRH,CC(C)(C)C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.577897846698761
MVTNVUJRJAIXDU-UHFFFAOYSA-N,MVTNVUJRJAIXDU,Cc1cccc(NC(=O)Nc2ccc(Br)cc2)n1,geom_drugs,True,batch7,0.6719930768013,0.0166891757398843,0.0442292355000972,0.2874945998191833
MVZKGXVAQIXGRS-UHFFFAOYSA-O,MVZKGXVAQIXGRS,Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc(Cl)sc3Cl)sc2c1,geom_drugs,True,batch7,1.0,0.0105562144890427,0.1314138323068618,0.0036083578597754
MWMTYYXEAVESLH-UHFFFAOYSA-N,MWMTYYXEAVESLH,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,geom_drugs,True,batch7,1.0,0.0833675190806388,0.0930700451135635,0.7206370234489441
MWSUXSKFIRIHEH-UHFFFAOYSA-N,MWSUXSKFIRIHEH,Cc1c(C(=O)NN2CCOCC2)oc2ccccc12,geom_drugs,True,batch7,1.0,0.0183259397745132,0.0449376031756401,0.0
MWTFDHBVCZZAQY-UHFFFAOYSA-N,MWTFDHBVCZZAQY,CC(C)C(=O)Nc1c(-c2ccccc2F)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,0.5970152020454407,0.0,0.0,0.0
MWTKVTBMDVSPBB-UHFFFAOYSA-N,MWTKVTBMDVSPBB,CC(C)(C)NS(=O)(=O)c1cccc2nsnc12,geom_drugs,True,batch7,0.7020052075386047,0.0,0.0,0.207525834441185
MXFZVMXWLDCGHD-UHFFFAOYSA-N,MXFZVMXWLDCGHD,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1C,geom_drugs,True,batch7,1.0,0.0200697295367717,0.0423001758754253,0.0
MXKBISQRMLJVPY-UHFFFAOYSA-N,MXKBISQRMLJVPY,COc1ccc(-n2c(N)cc(=O)[nH]c2=O)cc1,geom_drugs,True,batch7,0.86733478307724,0.0292706172913312,0.0439444780349731,0.3673516511917114
MXTQUEFGSCNWIM-UHFFFAOYSA-N,MXTQUEFGSCNWIM,Cc1ccc(C(=O)CCc2ccc(N)cc2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4149325788021087
MXZRGWIZNSBAKS-UHFFFAOYSA-N,MXZRGWIZNSBAKS,Cc1c(C(=O)NC2CCC(C)CC2)oc2ccccc12,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.3151063621044159
MYCQVAUSXCWYKG-UHFFFAOYSA-N,MYCQVAUSXCWYKG,Nc1cc(=O)[nH]c(=O)n1CCc1ccccc1,geom_drugs,True,batch7,1.0,0.0188870057463645,0.0420872159302234,0.297795295715332
MYJSZVZCIZXXGZ-UHFFFAOYSA-N,MYJSZVZCIZXXGZ,CC(C)c1ccccc1NC(=S)NN(Cc1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.238352432847023
MYSUKBHPJBSYSG-UHFFFAOYSA-N,MYSUKBHPJBSYSG,Cc1ccc2c(c1)c1c3n2CCN(CC(N)=O)C3CCC1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.733242928981781
MYXLXUZWTNZGJP-UHFFFAOYSA-N,MYXLXUZWTNZGJP,CN1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch7,1.0,0.1249947696924209,0.1305481940507888,0.3777409791946411
MYYGAAPIGHKPGV-UHFFFAOYSA-N,MYYGAAPIGHKPGV,c1ccc2c(c1)nc1n2CN(Cc2ccc3c(c2)OCO3)CN1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.9331253170967102
MZEZPXBZXJPTCZ-UHFFFAOYSA-N,MZEZPXBZXJPTCZ,CC(C)NC(=O)COc1ncnc2sccc12,geom_drugs,True,batch7,0.6201061010360718,0.0,0.0,0.2290761768817901
MZHYRSJOERZVSR-UHFFFAOYSA-N,MZHYRSJOERZVSR,O=C(NC1CC2CCC1C2)C1COc2ccccc2O1,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.4903005063533783
MZJCAHRTTUDPGZ-UHFFFAOYSA-N,MZJCAHRTTUDPGZ,CSc1cccc(NC(=O)CSc2ccccc2)c1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.1511284112930297
MZUASUWTMWXRAX-ZROIWOOFSA-N,MZUASUWTMWXRAX,Cc1ccccc1NC(=O)/C(C#N)=C\c1cccnc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.3849893808364868
NABHXGJAZVYVTR-UHFFFAOYSA-N,NABHXGJAZVYVTR,Cc1ccccc1C(=O)N1CCC(C(N)=O)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
NALISARNWDWIOT-UHFFFAOYSA-N,NALISARNWDWIOT,COc1ccc(OCCCn2ccnc2)cc1,geom_drugs,True,batch7,1.0,0.0979868695139885,0.1936186403036117,0.4697336852550506
NAVYJKQZNPZIKY-UHFFFAOYSA-N,NAVYJKQZNPZIKY,COc1cccc(NC(=O)c2nn(C)cc2Br)c1,geom_drugs,True,batch7,0.9224947094917296,0.0,0.0,0.8113994002342224
NAXFPDGMQYPBDX-UHFFFAOYSA-N,NAXFPDGMQYPBDX,COc1cc(OC)c(NC(=O)c2ccccc2F)cc1Cl,geom_drugs,True,batch7,0.8183004260063171,0.0,0.0,0.0
NBBKDVBHIMTHOJ-UHFFFAOYSA-N,NBBKDVBHIMTHOJ,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,geom_drugs,True,batch7,1.0,0.025385957211256,0.0415152125060558,0.6279999613761902
NBFPLGDWVCGPKN-UHFFFAOYSA-N,NBFPLGDWVCGPKN,Cc1ccc(CNC(=O)CSCc2ccc(F)cc2)cc1,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.6250479817390442
NBHOEGCSNLZGCE-UHFFFAOYSA-N,NBHOEGCSNLZGCE,CN(C)CC(=O)Nc1nc(-c2ccccc2)cs1,geom_drugs,True,batch7,0.8195165395736694,0.0482728518545627,0.1132802814245224,0.8267818689346313
NBIPGFOBVANMLK-UHFFFAOYSA-N,NBIPGFOBVANMLK,CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)CC(=O)N1,geom_drugs,True,batch7,1.0,0.020199678838253,0.0449722036719322,0.0
NBKPGAIYJTXZTD-UHFFFAOYSA-N,NBKPGAIYJTXZTD,O=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1,geom_drugs,True,batch7,0.8852009773254395,0.0,0.0,0.0
NBQVHMPOVNALJV-UHFFFAOYSA-N,NBQVHMPOVNALJV,COc1ccccc1NC(=S)NCc1cccnc1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.0
NBRMOKWQGYRWBP-UHFFFAOYSA-N,NBRMOKWQGYRWBP,Cc1cccc(CN2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch7,1.0,0.1140981242060661,0.1280392259359359,0.4040871262550354
NBSJGBXKNIJALD-UHFFFAOYSA-N,NBSJGBXKNIJALD,O=C(NCCc1ccccc1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,0.8973469734191895,0.0240370128303766,0.0439005047082901,0.3577111363410949
NBWPXNDRWLNLTG-UHFFFAOYSA-N,NBWPXNDRWLNLTG,Cc1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,geom_drugs,True,batch7,0.8073705434799194,0.0,0.0,0.3851943612098694
NCDJDAKDXGCACO-JXMROGBWSA-N,NCDJDAKDXGCACO,C=CCNC(=O)/C=C/c1ccc(C(C)C)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3879874944686889
NCOIWPVKVQQZPZ-UHFFFAOYSA-N,NCOIWPVKVQQZPZ,CCCc1cc(C(=O)Nc2ccc(F)cc2F)no1,geom_drugs,True,batch7,0.9427330493927002,0.0,0.0,0.0
NCVZOCOQNAWJGU-QGOAFFKASA-N,NCVZOCOQNAWJGU,C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.3773632645606994
NCWXYBRSDAYPSP-UHFFFAOYSA-N,NCWXYBRSDAYPSP,Cc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.3725096881389618
NDCXQFXHUZSBIB-UHFFFAOYSA-N,NDCXQFXHUZSBIB,Cc1ccc(Nc2nc(N)nc(CCl)n2)cc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.728847861289978
NDHJVNGNTWQNRR-UHFFFAOYSA-N,NDHJVNGNTWQNRR,CCc1nc(SCCO)c2oc3ccccc3c2n1,geom_drugs,True,batch7,0.8413913249969482,0.0,0.0,0.8672077059745789
NDIOWVFPDFQFKN-SXGWCWSVSA-N,NDIOWVFPDFQFKN,COc1ccc(/C=N\NC(=O)C2CCCC2)cc1Br,geom_drugs,True,batch7,0.8487329483032227,0.0,0.0,0.5132683515548706
NDWMEOJLAQPTTF-XQRVVYSFSA-N,NDWMEOJLAQPTTF,Cc1cc(=O)oc2c(C(=O)/C=C\c3cccs3)c(O)ccc12,geom_drugs,True,batch7,0.86733478307724,0.0012047352502122,0.0469568818807601,0.2721846997737884
NEGGFIVADCVCCU-UHFFFAOYSA-N,NEGGFIVADCVCCU,CCC(=O)Nc1ccc(N2CCC(C)CC2)cc1,geom_drugs,True,batch7,0.9711086750030518,0.0918828099966049,0.1146799847483635,0.0
NEIXJVKXKJQHIM-UHFFFAOYSA-N,NEIXJVKXKJQHIM,CC(=O)NN1C(=O)c2ccccc2NC1c1ccco1,geom_drugs,True,batch7,0.47258260846138,0.0,0.0,0.0902465432882309
NELXOBPOTDGLGF-UHFFFAOYSA-N,NELXOBPOTDGLGF,CN1CCN2c3ccccc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1,geom_drugs,True,batch7,0.6938678622245789,0.0082608330994844,0.0828146636486053,0.6165034174919128
NEMIOKIMGSAQEC-UHFFFAOYSA-O,NEMIOKIMGSAQEC,CN1CC[NH+](NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch7,1.0,0.1360605508089065,0.1361464411020279,0.6739278435707092
NESLCWYSRITRCH-UHFFFAOYSA-N,NESLCWYSRITRCH,O=c1[nH]c(=O)n(-c2cc(Br)c(O)c(Br)c2)cc1Br,geom_drugs,True,batch7,0.4977303743362427,0.0437583662569522,0.0451415926218032,0.6297287940979004
NEXFDPZULDRQTM-UHFFFAOYSA-N,NEXFDPZULDRQTM,S=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch7,0.7230842709541321,0.0,0.0,0.0909878462553024
NEYLXYBIBPNQKS-UHFFFAOYSA-N,NEYLXYBIBPNQKS,CCOc1ncccc1C(=O)NCc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5649527907371521
NEZQNIDHYDPLTN-UHFFFAOYSA-N,NEZQNIDHYDPLTN,CC(C)(C)C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2,geom_drugs,True,batch7,0.6201061010360718,0.0,0.0,0.1841475963592529
NFDFQCUYFHCNBW-UHFFFAOYSA-N,NFDFQCUYFHCNBW,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch7,0.7935730814933777,0.0,0.0,0.0895414277911186
NFFFSCCYVBXGOJ-UHFFFAOYSA-N,NFFFSCCYVBXGOJ,CCN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,geom_drugs,True,batch7,1.0,0.1292462646961212,0.1298674494028091,0.4428107142448425
NFKCXWNXWWCWLQ-RMKNXTFCSA-N,NFKCXWNXWWCWLQ,O=C(/C=C/c1ccccc1)Nc1ccc(Br)cn1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0658028125762939
NFLJJYCJQZNSPK-UHFFFAOYSA-O,NFLJJYCJQZNSPK,CCOC(=O)N1CC[NH+](Cc2ccccn2)CC1,geom_drugs,True,batch7,1.0,0.0474586300551891,0.0799752920866012,0.3267938196659088
NFNKJNKAKHLZMC-UHFFFAOYSA-N,NFNKJNKAKHLZMC,S=C(Nc1ccccc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch7,1.0,0.0570339038968086,0.1148637235164642,0.0524347983300685
NFVGRVXAXZDUKO-UHFFFAOYSA-N,NFVGRVXAXZDUKO,COc1cc2c(cc1OC)C1(CCCC1)C(N)=C2C#N,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.5814450979232788
NGGAOUVCBSRDEF-UHFFFAOYSA-N,NGGAOUVCBSRDEF,CSc1ccccc1NC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0191835016012191,0.0425285063683986,0.0
NGHZYYOSKFCOBC-UHFFFAOYSA-N,NGHZYYOSKFCOBC,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2C)c1C,geom_drugs,True,batch7,0.6707769632339478,0.0293923467397689,0.1335535496473312,0.3927560150623321
NGKCQIOPHKBBOU-VPKVUBIPSA-N,NGKCQIOPHKBBOU,O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccc4c3OCO4)N3CCC[C@@]123,geom_drugs,True,batch7,1.0,0.130528911948204,0.132018432021141,0.7420233488082886
NGMYCPIBOIIRDR-UHFFFAOYSA-N,NGMYCPIBOIIRDR,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)cc1,geom_drugs,True,batch7,0.9889147877693176,0.0343445874750614,0.0430026836693286,0.2160809487104416
NGQDWQZOEARYGA-UHFFFAOYSA-N,NGQDWQZOEARYGA,COc1ccc(Br)c(C(=O)NCC2CCCCC2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
NGUNQAYTVWPXOJ-UHFFFAOYSA-N,NGUNQAYTVWPXOJ,Cc1cc(=O)oc(C)c1C(=O)NCc1ccco1,geom_drugs,True,batch7,1.0,0.0231261700391769,0.0467258356511592,0.5981430411338806
NGVRSUIWQFHXMI-UHFFFAOYSA-N,NGVRSUIWQFHXMI,Fc1cccc(F)c1CN1CCN(c2ncccn2)CC1,geom_drugs,True,batch7,1.0,0.0400276742875576,0.1283935308456421,0.2469984292984008
NGVXMSPIQNGWFB-ZSOIEALJSA-N,NGVXMSPIQNGWFB,O=C(N/N=C\c1ccco1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,0.5463443398475647,0.0206629037857055,0.0437667816877365,0.3601572215557098
NHAATQASABMPRV-UHFFFAOYSA-O,NHAATQASABMPRV,Cc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cc(Cl)sc3Cl)nc12,geom_drugs,True,batch7,0.7716982960700989,0.0693524405360221,0.1321713179349899,0.65796959400177
NHBIUSXQFCMSRS-UHFFFAOYSA-N,NHBIUSXQFCMSRS,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2,geom_drugs,True,batch7,1.0,0.1408620923757553,0.1418544054031372,0.6746119260787964
NHDKRPUFEZUMLL-UHFFFAOYSA-N,NHDKRPUFEZUMLL,CN1CCN(NC(=S)NC(C)(C)CC(C)(C)C)CC1,geom_drugs,True,batch7,0.953302562236786,0.1243118941783905,0.1370468288660049,0.8915128111839294
NHORTXAUJOVLHI-UHFFFAOYSA-N,NHORTXAUJOVLHI,Cc1cc(OCCn2ccnc2)ccc1C(C)C,geom_drugs,True,batch7,1.0,0.0135266073048114,0.1930329799652099,0.1848897784948349
NHVYAUFVPXWPCM-FOWTUZBSSA-N,NHVYAUFVPXWPCM,CC1CCCC/C1=N\NC(=S)Nc1cccnc1,geom_drugs,True,batch7,0.9014156460762024,0.0,0.0,0.3456210196018219
NIDVKUJKFJBJJD-UHFFFAOYSA-N,NIDVKUJKFJBJJD,Cc1cc(=O)oc(C)c1C(=O)Nc1cccnc1Cl,geom_drugs,True,batch7,0.7336087822914124,0.0031546773388981,0.0463564582169055,0.5919106602668762
NIKFVJNQNOCOIO-UHFFFAOYSA-N,NIKFVJNQNOCOIO,Cc1cc(Nc2n[nH]c(N)c2C#N)ccc1F,geom_drugs,True,batch7,0.78950434923172,0.0,0.0,0.0
NJHYNLBHQXGTJD-UHFFFAOYSA-N,NJHYNLBHQXGTJD,Cc1cc(C)nc(NC(=O)c2cc(Br)ccc2Cl)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3057081699371338
NJMBYJHZQIWARO-RIYZIHGNSA-N,NJMBYJHZQIWARO,S=C(N/N=C/c1ccco1)NC1CC2CCC1C2,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.9614519476890564
NJMHKSPFFUOTBI-UHFFFAOYSA-N,NJMHKSPFFUOTBI,CC(C)NC(=O)C1CC(=O)N(C(C)c2ccccc2)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3698025345802307
NJORFSANHYDEID-UHFFFAOYSA-N,NJORFSANHYDEID,O=C(NC(=S)N1CCOCC1)c1cc2ccccc2o1,geom_drugs,True,batch7,0.7935730814933777,0.0,0.0,0.0
NJQVZLUCZGQSOW-UHFFFAOYSA-N,NJQVZLUCZGQSOW,Cc1ccccc1NCN1C(=O)C2C3C=CC(C3)C2C1=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
NJVDWUWIDOYPJX-UHFFFAOYSA-N,NJVDWUWIDOYPJX,CC(C)(C)NC(=O)c1cc(-c2ccccc2)n[nH]1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.0893385708332061
NJXWPMADZOHZSM-UHFFFAOYSA-N,NJXWPMADZOHZSM,CN(Cc1nc2ccccc2n1C)C(=O)c1ccco1,geom_drugs,True,batch7,1.0,0.180672600865364,0.1806746423244476,0.7498390078544617
NKGIUPDGKFJANL-UHFFFAOYSA-O,NKGIUPDGKFJANL,CN1CC[NH+](CC(=O)NC2CCCCC2)CC1,geom_drugs,True,batch7,1.0,0.1099686548113823,0.1372492462396621,0.6154292225837708
NKLNOFMQXXTAHD-UHFFFAOYSA-N,NKLNOFMQXXTAHD,CC1CCCCC1NC(=S)NC(=O)c1ccccc1Br,geom_drugs,True,batch7,0.927359104156494,0.0,0.0,0.4750474989414215
NKUVQDPCXUNMAB-UHFFFAOYSA-N,NKUVQDPCXUNMAB,CN1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,geom_drugs,True,batch7,0.8017104268074036,0.0395384952425956,0.1391502320766449,0.990787386894226
NLDVJSPNIOMLOR-UHFFFAOYSA-N,NLDVJSPNIOMLOR,O=C(Nc1ccccc1)OC1CCCCc2cccnc21,geom_drugs,True,batch7,0.9192217588424684,0.0210784599184989,0.0446920916438102,0.0
NLKMRAJQDCTBBP-UHFFFAOYSA-N,NLKMRAJQDCTBBP,Cc1ccccc1Nc1nnc(C)c(=O)n1N,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.1783700287342071
NLOFNKPOURZRLR-UHFFFAOYSA-N,NLOFNKPOURZRLR,CCOC(=O)c1cc2n(c1N)-c1ccccc1C2=O,geom_drugs,True,batch7,0.6719930768013,0.0226557906717062,0.0463207624852657,0.0
NLTXPOMUPHQBKJ-UHFFFAOYSA-N,NLTXPOMUPHQBKJ,O=C(Nc1ccc(F)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.4272361397743225
NLWCQUCEHSHMTP-OMOCHNIRSA-N,NLWCQUCEHSHMTP,CCC(C)[C@H]1CNCCN1CC1(c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0439282692968845,0.0563454218208789,0.3997581303119659
NMAFVQBVCKMBSI-UHFFFAOYSA-N,NMAFVQBVCKMBSI,COc1cccc(CNC(=S)Nc2cc(C)cc(C)c2)c1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.0
NMCJETZKGWJXKW-CMDGGOBGSA-N,NMCJETZKGWJXKW,CCN1CCN(C(=O)/C=C/c2ccc(C)cc2)CC1,geom_drugs,True,batch7,1.0,0.0980210974812507,0.1210534796118736,0.3950925171375274
NMEWOZJNPFNNIR-HTXNQAPBSA-N,NMEWOZJNPFNNIR,Cc1ccc(C2CC2/C(=N/O)c2ccc(F)cc2)cc1,geom_drugs,True,batch7,1.0,0.004833769518882,0.1824118643999099,0.0
NMGFULLYWKQAOP-UHFFFAOYSA-N,NMGFULLYWKQAOP,CCOP(=O)(C#CC(C)(C)C)C(C)(O)c1ccccc1,geom_drugs,True,batch7,1.0,0.0150996567681431,0.035571452230215,0.0
NMLOJZDEGIBRHH-UHFFFAOYSA-N,NMLOJZDEGIBRHH,CC(C)(C)c1cc(C(=O)Nc2cccc3ccccc23)ccn1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
NMRATWUQSMHHTO-UHFFFAOYSA-O,NMRATWUQSMHHTO,C[NH+]1CCN(CC#CC(C)(O)C2CC3C=CC2C3)CC1,geom_drugs,True,batch7,1.0,0.1195568740367889,0.135394275188446,0.5398567318916321
NMTSYEXYLBWACN-UHFFFAOYSA-N,NMTSYEXYLBWACN,COC(=O)c1ccc(NC(=O)c2ccco2)cc1,geom_drugs,True,batch7,0.9670400023460388,0.017431067302823,0.0458593107759952,0.6695711612701416
NNDMYIUFZWOKBY-UHFFFAOYSA-N,NNDMYIUFZWOKBY,COc1ccc(C2C(=O)c3ccccc3C2=Nc2ccc(Br)cc2)cc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.118000827729702
NNDPKTKIDYCHIA-UHFFFAOYSA-N,NNDPKTKIDYCHIA,CCc1cccc(CC)c1NC(=S)N1CCn2cccc2C1c1ccncc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.2125788629055023
NNIKHVCKOCYUQS-MDWZMJQESA-N,NNIKHVCKOCYUQS,O=C(O)c1cccc(N/N=C/c2cccs2)c1,geom_drugs,True,batch7,0.6460495591163635,0.0,0.0,0.0
NNKCLDRIYYLWKG-UHFFFAOYSA-N,NNKCLDRIYYLWKG,CCNC(=S)NN=C1CCC(C(C)(C)C)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2281952202320099
NNKXYQJYHPWISR-UHFFFAOYSA-N,NNKXYQJYHPWISR,CC(Oc1ccccc1)C(=O)Nc1ccccc1O,geom_drugs,True,batch7,0.6201061010360718,0.0,0.0,0.0
NNLFISDAWJEWSK-UHFFFAOYSA-N,NNLFISDAWJEWSK,COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1C,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.5931763052940369
NNMNFKQMDNPDNV-UHFFFAOYSA-N,NNMNFKQMDNPDNV,CCCc1nc(SCc2ccccc2Cl)n[nH]1,geom_drugs,True,batch7,0.93301922082901,0.0,0.0,0.6410109400749207
NNNYZVJYKZYKOE-UHFFFAOYSA-N,NNNYZVJYKZYKOE,O=C1NCCCC2c3cc(O)c4ccccc4c3OC12N1CCCCC1,geom_drugs,True,batch7,0.2472286969423294,0.0,0.0,0.6577158570289612
NNRAQSNXAOYDHG-UHFFFAOYSA-N,NNRAQSNXAOYDHG,CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1O,geom_drugs,True,batch7,0.9751774072647096,0.0,0.0,0.7752495408058167
NNWUBPWFDMRTNY-UHFFFAOYSA-N,NNWUBPWFDMRTNY,Cc1nc(SCC(=O)Nc2ccccc2Cl)oc1C,geom_drugs,True,batch7,0.9070757627487184,0.0,0.0,0.351551741361618
NOFGUEHFHRHMKI-UHFFFAOYSA-N,NOFGUEHFHRHMKI,Cc1ccc(Cl)cc1NC(=O)COc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
NOLFIFRIVCDEDX-UHFFFAOYSA-N,NOLFIFRIVCDEDX,O=C(CSc1ccccc1)NCCc1ccc(F)cc1,geom_drugs,True,batch7,0.949233889579773,0.0,0.0,0.5374206304550171
NOQKZJKUUUEFLP-UHFFFAOYSA-N,NOQKZJKUUUEFLP,Fc1ccccc1N1CCN(Cc2cnc(Cl)s2)CC1,geom_drugs,True,batch7,1.0,0.1426616907119751,0.1428530514240265,0.7382625937461853
NPFPTWPOQPRCIZ-UHFFFAOYSA-N,NPFPTWPOQPRCIZ,CN1CCN(C(c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2O)CC1,geom_drugs,True,batch7,1.0,0.0658200979232788,0.1379655450582504,0.5608310103416443
NPFXMZPMFYUFQA-UHFFFAOYSA-N,NPFXMZPMFYUFQA,CCC(=O)c1ccc(SC(=O)N(C)C)cc1O,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.4601048529148102
NPUHBHNBBLDLLB-UHFFFAOYSA-N,NPUHBHNBBLDLLB,Cc1cnc(NC(=O)COc2ccccc2Cl)s1,geom_drugs,True,batch7,0.6719930768013,0.0,0.0,0.3469258248806
NPWQDZRJYNUBQA-UHFFFAOYSA-N,NPWQDZRJYNUBQA,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCNCC1,geom_drugs,True,batch7,1.0,0.0355558916926384,0.0879528522491455,0.0
NPZAKOFOSWJBNH-UHFFFAOYSA-N,NPZAKOFOSWJBNH,CC(C(=O)NC1CCCCC1)N1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch7,0.927359104156494,0.0,0.0,0.0022209291346371
NPZYVBSVFSDDMH-UHFFFAOYSA-O,NPZYVBSVFSDDMH,COc1cc(C[NH+]2CCCCCC2)cc(OC)c1OC,geom_drugs,True,batch7,1.0,0.057585809379816,0.1313905566930771,0.0
NQOTWEWBZJOSEX-UHFFFAOYSA-N,NQOTWEWBZJOSEX,CC12COC3(C(=O)Nc4cccnc4)CC1CCC32C,geom_drugs,True,batch7,1.0,0.0,0.0,0.6626991033554077
NQYCAMIHARLPHT-UHFFFAOYSA-O,NQYCAMIHARLPHT,CC(C)N(C(=O)C[n+]1ccsc1N)c1ccccc1,geom_drugs,True,batch7,0.7457547783851624,0.1206355094909668,0.1271916031837463,0.0
NRMHIDNCTRDDRQ-UHFFFAOYSA-N,NRMHIDNCTRDDRQ,Cc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)o1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.4126192927360534
NRYHKDJEPGDAGX-UHFFFAOYSA-O,NRYHKDJEPGDAGX,Fc1ccc(Nc2nc([NH+]3CCOCC3)c3ccccc3n2)cc1,geom_drugs,True,batch7,0.7445386648178101,0.0,0.0,0.0
NSDCAHILTQJLME-UHFFFAOYSA-N,NSDCAHILTQJLME,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1Cl,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.4687782526016235
NSJCVLVUKWJYHL-UHFFFAOYSA-N,NSJCVLVUKWJYHL,Cc1ccc(OCCCc2c(C)n[nH]c2C)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6861904859542847
NSLIOMOYGRTODN-UHFFFAOYSA-N,NSLIOMOYGRTODN,S=C(Nc1ccc2nsnc2c1)NC1CCCCC1,geom_drugs,True,batch7,0.59416264295578,0.0,0.0,0.1949616968631744
NTJMXHLQXCIYGX-UHFFFAOYSA-N,NTJMXHLQXCIYGX,CC(CCN1CCN=C1Nc1ccccc1)c1ccccc1,geom_drugs,True,batch7,0.6719930768013,0.0317798517644405,0.0442537404596805,0.3034426271915436
NTQCONSUJVLCLR-UHFFFAOYSA-N,NTQCONSUJVLCLR,Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5009936690330505
NTQRKDJFPIIDQC-UHFFFAOYSA-N,NTQRKDJFPIIDQC,CC1CC2(CCCCC2)NCc2cc([N+](=O)[O-])ccc21,geom_drugs,True,batch7,1.0,0.0567340105772018,0.1139247417449951,0.1816024184226989
NTSINIYDAMVBTK-UHFFFAOYSA-N,NTSINIYDAMVBTK,CN(C)C(=Nc1ccccc1)P(=S)(N(C)C)N(C)C,geom_drugs,True,batch7,0.5025947690010071,0.0131126875057816,0.0893752053380012,0.0
NTXSOQIJJIEZKK-UHFFFAOYSA-N,NTXSOQIJJIEZKK,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,geom_drugs,True,batch7,0.6967204213142395,0.0,0.0,0.2492784410715103
NUBVSCDGQJXYPC-LICLKQGHSA-N,NUBVSCDGQJXYPC,Fc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,geom_drugs,True,batch7,0.8754721879959106,0.0,0.0,0.6534392833709717
NUDQTTKFEVWVEU-UHFFFAOYSA-O,NUDQTTKFEVWVEU,O=S(=O)(c1ccc(F)cc1)N1CCC([NH+]2CCCC2)CC1,geom_drugs,True,batch7,1.0,0.0174962803721427,0.0913075134158134,0.9343883991241456
NVGDYEZKSPNREY-UHFFFAOYSA-N,NVGDYEZKSPNREY,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1413067430257797
NVHKGQQEXSBGIK-UHFFFAOYSA-N,NVHKGQQEXSBGIK,CCC1CN(C(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,geom_drugs,True,batch7,0.9711086750030518,0.0410619303584098,0.0414794534444808,0.4511225521564483
NVIOYDKRFXURGY-UHFFFAOYSA-N,NVIOYDKRFXURGY,Cc1ccc(NC(=O)NC2CCCCCCC2)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0325837023556232,0.0436006598174572,0.3379029035568237
NVKIURJVXMOXJA-UHFFFAOYSA-O,NVKIURJVXMOXJA,CN(C)c1cccc(NC2=CC(=[N+]3CCOCC3)CC(C)(C)C2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5522723197937012
NVNPNXOIKNSCOY-UHFFFAOYSA-O,NVNPNXOIKNSCOY,COc1ccc([NH2+]C2=NCC(=O)N2c2ccccc2F)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0096460282802581,0.0464134737849235,0.26395183801651
NWCLYURCWSIPSZ-UHFFFAOYSA-N,NWCLYURCWSIPSZ,Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.1349880099296569
NWELCGNGBJTPEQ-UHFFFAOYSA-N,NWELCGNGBJTPEQ,Cc1nc(-c2cccc(NS(C)(=O)=O)c2)cs1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.1771730780601501
NWEVLOMGNCEDMJ-UHFFFAOYSA-N,NWEVLOMGNCEDMJ,CCC1CN(C(=O)NCc2ccccc2)c2ccccc2O1,geom_drugs,True,batch7,0.9970521926879884,0.0400145500898361,0.0407003685832023,0.4061224162578583
NWFAMJZEMZOAKW-UHFFFAOYSA-N,NWFAMJZEMZOAKW,CCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.6826454997062683
NWFDQDLNMQULTG-UHFFFAOYSA-N,NWFDQDLNMQULTG,O=C(NN=C1CCCC1)c1n[nH]c2c1CCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.0201700087636709
NWGNSOKRHLSRCH-UHFFFAOYSA-N,NWGNSOKRHLSRCH,CC(C)N1CCN(Cc2cccs2)CC1CCO,geom_drugs,True,batch7,0.9751774072647096,0.1175193563103675,0.1340167373418808,0.7327407002449036
NWNMBTJQRYWWPQ-UHFFFAOYSA-N,NWNMBTJQRYWWPQ,OC(CN1CCCCC1)Cn1c2ccccc2c2cc(Br)ccc21,geom_drugs,True,batch7,1.0,0.051764789968729,0.117715835571289,0.0
NWVGHEMPUOSLMU-PYCFMQQDSA-N,NWVGHEMPUOSLMU,Cc1ccc(C)c(NC(=S)N/N=C2/CCCCc3ccccc32)c1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.0
NWVSLTKZMUGMCM-JXMROGBWSA-N,NWVSLTKZMUGMCM,Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,geom_drugs,True,batch7,0.8714034557342529,7.894459122326225e-05,0.0111258868128061,0.6842911243438721
NXDBRDSORYMRGM-UHFFFAOYSA-N,NXDBRDSORYMRGM,COc1ccc(NC(=S)NCCc2ccccc2)c(C)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
NXDRPAJWVZJSDN-UHFFFAOYSA-N,NXDRPAJWVZJSDN,CC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C,geom_drugs,True,batch7,1.0,0.0460121929645538,0.1417920887470245,0.0
NXKJGMWKPVRYME-UHFFFAOYSA-N,NXKJGMWKPVRYME,COc1cccc(C=Nc2ccccc2C#N)c1O,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.1739399284124374
NXRKSRSFODLJMS-UHFFFAOYSA-N,NXRKSRSFODLJMS,COc1ccccc1CNC(=O)Nc1cccs1,geom_drugs,True,batch7,0.94516521692276,0.0377286225557327,0.0377287082374095,0.5206193327903748
NYBMMGIVWBHQQP-MDWZMJQESA-N,NYBMMGIVWBHQQP,Cn1nccc1C(=O)N/N=C/c1cccnc1,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.3030477464199066
NYENWCRQNWCNMP-HFMPRLQTSA-N,NYENWCRQNWCNMP,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C)cc3)N3CCC[C@@]23C1=O,geom_drugs,True,batch7,1.0,0.0983105227351188,0.1358343511819839,0.831371009349823
NYJHVTCNAGRGLU-UHFFFAOYSA-N,NYJHVTCNAGRGLU,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccncc1,geom_drugs,True,batch7,0.9589627385139464,0.0,0.0,0.2073366641998291
NYMNSQXENSRWHC-UHFFFAOYSA-N,NYMNSQXENSRWHC,c1ccc(CN2CCOCCOCCOCCOCC2)cc1,geom_drugs,True,batch7,1.0,0.0341976061463356,0.0524351373314857,0.4461696445941925
NYRAPKLLVVUEKJ-UHFFFAOYSA-N,NYRAPKLLVVUEKJ,O=C1OC(C(=O)Nc2ccccc2)Cc2ccccc21,geom_drugs,True,batch7,0.9192217588424684,0.0166733562946319,0.0469692386686801,0.2781040966510772
NZLBHDRPUJLHCE-UHFFFAOYSA-O,NZLBHDRPUJLHCE,CCN(CC)CCC[NH+](c1ccccc1)C1Cc2ccccc2C1,geom_drugs,True,batch7,1.0,0.0015997847076505,0.1238696277141571,0.0313082076609134
NZMSPTLXXXMNCW-UHFFFAOYSA-N,NZMSPTLXXXMNCW,Cc1ccccc1CN(C)C(C)C(=O)Nc1ccccc1F,geom_drugs,True,batch7,1.0,0.0,0.0,0.4496640861034393
NZNVXYXNELFNNC-UHFFFAOYSA-N,NZNVXYXNELFNNC,O=S(=O)(NCCc1ccc(Cl)cc1)c1cccs1,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.8997337818145752
NZUSZLCOODYIFO-UHFFFAOYSA-N,NZUSZLCOODYIFO,Cc1ccc(N2CCN(CC3CC=CCC3)CC2)cc1,geom_drugs,True,batch7,1.0,0.1205572560429573,0.12200178951025,0.4197270274162292
OANLMFBPQNBRKC-UHFFFAOYSA-N,OANLMFBPQNBRKC,CCOc1ccccc1C(=O)NC1CCNCC1,geom_drugs,True,batch7,1.0,0.1478250473737716,0.1516626477241516,0.4690775871276855
OAVLVWAQKVGNJC-UHFFFAOYSA-N,OAVLVWAQKVGNJC,CC(C)(C)c1csc(NC(=O)c2ccncc2)n1,geom_drugs,True,batch7,0.7757669687271118,0.0,0.0,0.1613600999116897
OAZKLRNZBXHUIG-UHFFFAOYSA-O,OAZKLRNZBXHUIG,CC1CC[NH+](C(C)C(=O)Nc2ccccc2-c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.043667484074831,0.1284745335578918,0.0
OBJGWJZLMZTFIH-UHFFFAOYSA-N,OBJGWJZLMZTFIH,O=C(CC1c2ccccc2Oc2ccccc21)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch7,1.0,0.0054292324930429,0.0108590209856629,0.0
OBMMMKQOQQENNT-UHFFFAOYSA-N,OBMMMKQOQQENNT,COCc1[nH][nH]c(=O)c1C=Nc1ccccc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.1278246194124221
OBNMYINJKKQQOH-UHFFFAOYSA-N,OBNMYINJKKQQOH,O=C(Nc1ccc(-c2csnn2)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch7,0.7935730814933777,0.0,0.0,0.2245616167783737
OBORSXCIVANASK-CLFYSBASSA-N,OBORSXCIVANASK,COC(=O)/C(C#N)=C\c1c(OC)[nH]c2ccccc12,geom_drugs,True,batch7,0.7676295638084412,0.0068274056538939,0.046709731221199,0.3794648647308349
OBRXRRMMENPDHL-UHFFFAOYSA-N,OBRXRRMMENPDHL,Cc1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1,geom_drugs,True,batch7,1.0,0.1307162195444107,0.1398416757583618,0.3195014595985412
OBYDVAPFPGBXFJ-UHFFFAOYSA-N,OBYDVAPFPGBXFJ,CSc1ccccc1NC(=O)COc1ccccc1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.8075477480888367
OCASPYKFBUFOLT-UHFFFAOYSA-N,OCASPYKFBUFOLT,O=C(NC1CCCCC1)c1cccnc1Sc1ccccc1Cl,geom_drugs,True,batch7,0.8754721879959106,0.0,0.0,0.0
OCEYGHBWKIPNAZ-UHFFFAOYSA-N,OCEYGHBWKIPNAZ,CCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.0
OCHJVTCSWXXNFA-UHFFFAOYSA-N,OCHJVTCSWXXNFA,C=CCNCc1cccn1-c1sc2c(c1C#N)CCCC2,geom_drugs,True,batch7,0.8714034557342529,0.0011977694230154,0.1536256074905395,0.0
OCJYIGYOJCODJL-VWLOTQADSA-N,OCJYIGYOJCODJL,Cc1cccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1,geom_drugs,True,batch7,1.0,0.0434531532227993,0.1077727153897285,0.0
OCMQUXKUYMPMAT-UHFFFAOYSA-N,OCMQUXKUYMPMAT,O=C1CCCc2c1[nH]c1ccc(CN3CCCCC3)cc21,geom_drugs,True,batch7,1.0,0.1326058804988861,0.1376793980598449,0.6855088472366333
OCQSIQUTIYFOER-UHFFFAOYSA-N,OCQSIQUTIYFOER,O=C(NCc1ccco1)C1(c2ccc(Cl)cc2)CCCC1,geom_drugs,True,batch7,0.9548940062522888,0.0,0.0,0.2045066356658935
OCSBNGFCOXTUAR-UHFFFAOYSA-N,OCSBNGFCOXTUAR,Cc1ccc(-c2nc(C)sc2CC(=O)Nc2cccc(C)c2C)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
OCYAWXWMKULLAT-UHFFFAOYSA-N,OCYAWXWMKULLAT,S=C(NCc1ccco1)NC1CCCc2ccccc21,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.5653903484344482
OCZQWBISMDLSEK-UHFFFAOYSA-N,OCZQWBISMDLSEK,CC(C(N)=O)N1c2cccc3cccc(c23)S1(=O)=O,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.3247299492359161
ODBGAQZFFZSUIA-UHFFFAOYSA-N,ODBGAQZFFZSUIA,CP(=O)(Nc1ccccn1)Oc1ccc(Cl)cc1,geom_drugs,True,batch7,0.9192217588424684,0.0146016748622059,0.0306367706507444,0.0
ODERKSZCDYYKLD-UHFFFAOYSA-N,ODERKSZCDYYKLD,O=C(C1CC1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,geom_drugs,True,batch7,0.7457547783851624,0.0006908793002367,0.0085178930312395,0.2763753831386566
ODGYMZDOHPPOFG-UHFFFAOYSA-O,ODGYMZDOHPPOFG,c1cc(CN2CC[NH+](C3CCCCCC3)CC2)ccn1,geom_drugs,True,batch7,1.0,0.0191700812429189,0.1245871186256408,0.168190136551857
ODJBFSHHCNDWOS-UHFFFAOYSA-N,ODJBFSHHCNDWOS,CCOC(=O)C1=C(Nc2ccccc2)OCC1=O,geom_drugs,True,batch7,0.7198113203048706,0.0058368407189846,0.0456620417535305,0.3173984289169311
ODLZWSSKUKNIMI-UHFFFAOYSA-N,ODLZWSSKUKNIMI,Cc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1,geom_drugs,True,batch7,0.8017104268074036,0.0658863186836242,0.1429802328348159,0.0
ODRZYWRPKMJSKT-UHFFFAOYSA-N,ODRZYWRPKMJSKT,COc1ccc(C(=O)N2CCCN(C)CC2)c(OC)c1,geom_drugs,True,batch7,1.0,0.049916785210371,0.1245959624648094,0.3223026990890503
ODTZNNLUNFYDMG-QGZVFWFLSA-N,ODTZNNLUNFYDMG,Oc1ccc(C[C@@H]2CNCCN2CC2CCCCC2)cc1,geom_drugs,True,batch7,1.0,0.0896042883396148,0.1072587966918945,0.5422607660293579
ODUVLGSBYVALGL-UHFFFAOYSA-N,ODUVLGSBYVALGL,CCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,geom_drugs,True,batch7,0.927359104156494,0.0,0.0,0.7532429099082947
ODUYJLDTMFUMCN-UHFFFAOYSA-N,ODUYJLDTMFUMCN,N=C1C(c2ccccc2)=C(O)CN1c1cccc2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.3123242259025574
ODZKUKJPPKDHMW-UHFFFAOYSA-N,ODZKUKJPPKDHMW,O=C(c1cc2ccccc2o1)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch7,0.7226638793945312,0.0210503172129392,0.0819987505674362,0.459383875131607
OECSVVMHPCMURK-UHFFFAOYSA-N,OECSVVMHPCMURK,CCN(CC)CCNC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.0798121988773346,0.1348277330398559,0.9276490211486816
OEINIJGVIZMVDW-UHFFFAOYSA-N,OEINIJGVIZMVDW,CCN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,geom_drugs,True,batch7,1.0,0.1385458707809448,0.1445523500442505,0.642680287361145
OEIQCWWCUVZCJZ-WIFMTJFVSA-N,OEIQCWWCUVZCJZ,C/C=C/C=[N+](\[O-])C(C)/C(=N/O)c1ccc(F)cc1,geom_drugs,True,batch7,0.9711086750030518,0.1780211180448532,0.1819056719541549,0.9141895771026612
OELDGZVOZGQIIC-OLZOCXBDSA-N,OELDGZVOZGQIIC,O=C(Nc1cccc(Cl)c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,geom_drugs,True,batch7,0.7076653242111206,0.004338436294347,0.0433808043599128,0.2374380975961685
OEMPUCUGTKNMHO-UHFFFAOYSA-N,OEMPUCUGTKNMHO,Fc1ccc(CN2CCN(c3ncccn3)CC2)cc1,geom_drugs,True,batch7,0.9751774072647096,0.105444960296154,0.1409050673246383,0.375212550163269
OEMYLNUKNZTSCI-UHFFFAOYSA-N,OEMYLNUKNZTSCI,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc(F)cc1Cl,geom_drugs,True,batch7,1.0,0.0216138884425163,0.045268215239048,0.0
OFDUPFAUANTZMB-UHFFFAOYSA-N,OFDUPFAUANTZMB,CC12CC3CC(C)(C1)CC(C(=O)Nc1nncs1)(C3)C2,geom_drugs,True,batch7,0.6719930768013,0.0,0.0,0.0
OFDUTPNOLJAYKU-UHFFFAOYSA-O,OFDUTPNOLJAYKU,C[NH+](C)CC[n+]1ccc(C(=O)c2ccccc2)cc1,geom_drugs,True,batch7,1.0,0.0112821692600846,0.1425746381282806,0.4912497699260711
OFRWEZYJGBFSQZ-UHFFFAOYSA-N,OFRWEZYJGBFSQZ,NS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch7,0.6464699506759644,0.0057402518577873,0.0117222908884286,0.4979427754878998
OFWXPUJUKXZUFW-UHFFFAOYSA-N,OFWXPUJUKXZUFW,Cc1ccc(O)c(C(CC(=O)N2CCCC2)c2ccccc2)c1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.7485471367835999
OGCNRFYNQMRRHC-UHFFFAOYSA-N,OGCNRFYNQMRRHC,CC(C)NC(=O)CSc1nc(-c2ccccc2)cs1,geom_drugs,True,batch7,0.7198113203048706,0.0,0.0,0.6398184895515442
OGGKZPDYUMKHMX-UHFFFAOYSA-N,OGGKZPDYUMKHMX,COC(=O)Cc1csc(Nc2ccccc2Cl)n1,geom_drugs,True,batch7,0.85518878698349,0.041849136352539,0.0437556654214859,0.6456565856933594
OGWLGDJMTQWHFG-UHFFFAOYSA-N,OGWLGDJMTQWHFG,O=Nc1c(O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,geom_drugs,True,batch7,0.923710823059082,0.0027916831895709,0.0112023474648594,0.8752626776695251
OHLODROAHJYBAE-UHFFFAOYSA-N,OHLODROAHJYBAE,O=C(NCc1cccnc1)C1CC2c3ccccc3C1c1ccccc12,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.2963397204875946
OHLXUHVTXOXTNX-UHFFFAOYSA-N,OHLXUHVTXOXTNX,CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCOCC1,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.7841172218322754
OHSCKUZLJMLENR-UHFFFAOYSA-N,OHSCKUZLJMLENR,Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.4234446883201599
OHWFJVSKCHVELD-UHFFFAOYSA-O,OHWFJVSKCHVELD,CCC(CO)[NH2+]Cc1ccccc1OC(C)C,geom_drugs,True,batch7,0.7716982960700989,0.0112073989585042,0.0923821702599525,0.1556530445814132
OHYOOSKAUKKIGT-OQLLNIDSSA-N,OHYOOSKAUKKIGT,N#CCCn1cc(/C=N/O)c(-c2ccccc2)n1,geom_drugs,True,batch7,0.8195165395736694,0.0271330252289772,0.1457862257957458,0.3940988779067993
OIDKJTLHLDHPNV-UHFFFAOYSA-N,OIDKJTLHLDHPNV,O=C(Cc1ccccc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.356797844171524
OIFRAPNOHIHPIL-UHFFFAOYSA-N,OIFRAPNOHIHPIL,CCCN1CCC(NC(=S)Nc2cccc(Cl)c2Cl)CC1,geom_drugs,True,batch7,0.949233889579773,0.0624258108437061,0.1284804344177246,0.2775176763534546
OINYXDBAKPLGCJ-SAPNQHFASA-N,OINYXDBAKPLGCJ,CC1CCC/C(=N\NC(=S)NCc2ccccc2)C1,geom_drugs,True,batch7,0.927359104156494,0.0,0.0,0.0
OIOIVQUTUSYVRX-UHFFFAOYSA-N,OIOIVQUTUSYVRX,CN(C)CCSc1nc(-c2ccccc2)nc2c1CCCC2,geom_drugs,True,batch7,0.86733478307724,0.0002925492299254,0.138404294848442,0.0
OIQNKIBKSXWBGG-UHFFFAOYSA-N,OIQNKIBKSXWBGG,O=C(NCCSc1ccccc1)c1cccnc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.4595315158367157
OIRRSJPCKIXCNZ-UHFFFAOYSA-N,OIRRSJPCKIXCNZ,O=C(CNc1ccc(Cl)cc1)c1ccc(Br)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
OITQNBLXSYVVRW-UHFFFAOYSA-O,OITQNBLXSYVVRW,OCC[NH+](CCO)Cc1csc2ccccc12,geom_drugs,True,batch7,1.0,0.0835004597902298,0.1362856030464172,0.9421398639678956
OJBZYEBMQJFSKB-UHFFFAOYSA-N,OJBZYEBMQJFSKB,Cc1ccc(CNC(=O)c2ccccc2N)cc1,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.6670330166816711
OJFSXZCBGQGRNV-INIZCTEOSA-O,OJFSXZCBGQGRNV,C[NH+](C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch7,0.9070757627487184,0.001352215418592,0.1337357461452484,0.0755447372794151
OJTIRQUJELFWSO-UHFFFAOYSA-N,OJTIRQUJELFWSO,CC(C)NC(=O)CCn1c(=S)oc2ccccc21,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.7735750079154968
OJUSJFHTKNRQGR-UHFFFAOYSA-N,OJUSJFHTKNRQGR,COc1ccc(C2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.6214419007301331
OKHGGCCWIVGKKR-UHFFFAOYSA-N,OKHGGCCWIVGKKR,Cc1cccc(C)c1NC1=NC(C)(C)N=C(N)N1,geom_drugs,True,batch7,0.8973469734191895,0.036182951182127,0.0443581901490688,0.8432042598724365
OKHUCXYQTOVDHM-UHFFFAOYSA-N,OKHUCXYQTOVDHM,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)N1CCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.352477490901947
OKMWXBPSNHWLAG-UHFFFAOYSA-N,OKMWXBPSNHWLAG,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1C,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.2681570649147033
OKRJXIUTMOHKLC-UHFFFAOYSA-N,OKRJXIUTMOHKLC,Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(F)cc2F)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1197724789381027
OKSBSPYWSLOLSF-UHFFFAOYSA-N,OKSBSPYWSLOLSF,CCn1cc(Br)c(C(=O)Nc2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3627420365810394
OKXLPJUSQTXVTJ-UHFFFAOYSA-N,OKXLPJUSQTXVTJ,Cc1c(Cl)cccc1NC(=O)C1COc2ccccc2O1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6046528220176697
OLAHHUKOUBFQPS-UHFFFAOYSA-N,OLAHHUKOUBFQPS,O=C(NNc1cccc(Cl)n1)Nc1ccccc1,geom_drugs,True,batch7,0.8932783007621765,0.0275727696716785,0.0431750454008579,0.3594353199005127
OLCYHHWTRAHHMI-UHFFFAOYSA-N,OLCYHHWTRAHHMI,Cc1ccc(NC(=S)N(Cc2ccco2)C(C)c2cccs2)c(Cl)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.391699731349945
OLEADCQARHXJFV-UHFFFAOYSA-N,OLEADCQARHXJFV,Cc1cc(C)c(NC(=O)NC2CCCCC2)c(C)c1,geom_drugs,True,batch7,1.0,0.0211377888917922,0.0424875505268573,0.0
OLFHRFQEFHWUDQ-UHFFFAOYSA-N,OLFHRFQEFHWUDQ,CC(=O)c1cccc(NC(=O)c2cnccn2)c1,geom_drugs,True,batch7,0.7935730814933777,0.0,0.0,0.1847533285617828
OLJQKWVTWYSZGV-UHFFFAOYSA-O,OLJQKWVTWYSZGV,CC1CCCN(C(=O)C2CC[NH+](CC3CC=CCC3)CC2)C1,geom_drugs,True,batch7,1.0,0.0092289317399263,0.1219251602888107,0.022162502631545
OLSSJOVYNZYJIL-UHFFFAOYSA-N,OLSSJOVYNZYJIL,O=C(c1c(Cl)cccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.0269961822777986
OLXQIXDJQZRXNI-UHFFFAOYSA-O,OLXQIXDJQZRXNI,Fc1ccccc1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0237548034638166,0.122243657708168,0.0
OMEIYWCDRZIRGQ-UHFFFAOYSA-N,OMEIYWCDRZIRGQ,COc1ccccc1OP(C)(=O)Nc1ccccc1,geom_drugs,True,batch7,0.8714034557342529,0.0289046093821525,0.030354069545865,0.4450173676013946
OMFKSOMTTDCEHA-UHFFFAOYSA-N,OMFKSOMTTDCEHA,Cc1ccc2nc(SCC(=O)NC3CC3)[nH]c2c1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.82163405418396
OMIAELUTBHIIHL-UHFFFAOYSA-N,OMIAELUTBHIIHL,O=C1COc2ccc(C(=O)c3ccccc3)cc2CN1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2560944259166717
OMMFNRHRJQFGAQ-UHFFFAOYSA-N,OMMFNRHRJQFGAQ,C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1F,geom_drugs,True,batch7,0.9905512928962708,0.0,0.0,0.4440504014492035
OMMZACDGYVUWOP-UHFFFAOYSA-N,OMMZACDGYVUWOP,O=C(Nc1cc(=O)c2ccccc2o1)N1CCCCC1,geom_drugs,True,batch7,1.0,0.0200421549379825,0.0427689589560031,0.0
OMQJODFFDCQXCO-UHFFFAOYSA-N,OMQJODFFDCQXCO,CC(=O)c1c(C)[nH]c(C(=O)N2CCCCCC2)c1C,geom_drugs,True,batch7,1.0,0.0,0.0,0.1113608106970787
OMSYSYUXLMXYKQ-UHFFFAOYSA-N,OMSYSYUXLMXYKQ,Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1,geom_drugs,True,batch7,1.0,0.1286514103412628,0.1324805319309234,0.3120969235897064
OMUODCPOVFHATD-HWKANZROSA-N,OMUODCPOVFHATD,Cc1cnc(NC(=O)/C=C/c2ccc(Br)o2)s1,geom_drugs,True,batch7,0.5722878575325012,0.0,0.0,0.2688815295696258
OMVKJUORDWRZNK-UHFFFAOYSA-N,OMVKJUORDWRZNK,CCC(NC(=S)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
ONDFYQDVUMAHPE-UHFFFAOYSA-N,ONDFYQDVUMAHPE,Cc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.738994300365448
ONFYFKKDTOPZKH-UHFFFAOYSA-N,ONFYFKKDTOPZKH,O=C(Nc1nccs1)C(c1ccccc1)N1CCCC1,geom_drugs,True,batch7,0.7716982960700989,0.0291390903294086,0.136636421084404,0.0
ONGFBMSCOCTXCD-UHFFFAOYSA-O,ONGFBMSCOCTXCD,CC(C)c1ccc(NC(=S)[NH2+]c2ccc(OC(F)(F)F)cc2)cc1,geom_drugs,True,batch7,0.9970521926879884,9.631175856839036e-10,0.0076487800106406,0.0300327148288488
ONLQSTQNNRDBGB-UHFFFAOYSA-N,ONLQSTQNNRDBGB,COc1cc2c(cc1OC)CN(C1CCC(C)CC1)CC2,geom_drugs,True,batch7,1.0,0.0476563014090061,0.127299889922142,0.1532925963401794
ONMIXKXTPKQWAZ-UHFFFAOYSA-N,ONMIXKXTPKQWAZ,CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0161016751080751,0.0453207902610302,0.0
ONQQGOXKFMBLBR-UHFFFAOYSA-N,ONQQGOXKFMBLBR,S=c1nc(-c2ccccc2)n(CCCn2ccnc2)c2c1CCCC2,geom_drugs,True,batch7,1.0,0.1909785121679306,0.1929623633623123,0.702389121055603
ONRQTXBXHBBJOG-UHFFFAOYSA-N,ONRQTXBXHBBJOG,N=c1ccn(Cc2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch7,1.0,0.0437512323260307,0.1709825694561004,0.7628020644187927
ONTIOBQBCMJYFN-UHFFFAOYSA-N,ONTIOBQBCMJYFN,CCCNC(=S)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1295483261346817
ONTLHFHKQLGSNY-UHFFFAOYSA-N,ONTLHFHKQLGSNY,CCc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1,geom_drugs,True,batch7,1.0,0.0669780969619751,0.1428951025009155,0.0450330413877964
OOAPZUSKZNTZKO-UHFFFAOYSA-O,OOAPZUSKZNTZKO,CC(C)c1cccc(OCCCC[NH+](C)C)c1,geom_drugs,True,batch7,1.0,0.0408158339560031,0.1424517631530761,0.6912238001823425
OOBSQOAYNWUUDX-AQTBWJFISA-N,OOBSQOAYNWUUDX,C/C(=N/NC(=O)Nc1ccccc1)c1ccc(C)cc1,geom_drugs,True,batch7,0.9232904314994812,0.000679179909639,0.043958019465208,0.0
OOHDSUOSEXGDDE-UHFFFAOYSA-N,OOHDSUOSEXGDDE,CC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccncc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6417633891105652
OONCSHZYUWEPAC-UHFFFAOYSA-N,OONCSHZYUWEPAC,CC(=O)Nc1cc(NC(C)=O)c(CC(C)C)s1,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.5878103971481323
OOVPPLWHQJVSSB-UHFFFAOYSA-N,OOVPPLWHQJVSSB,COc1ccccc1C(CC(N)=O)c1ccco1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.3172551989555359
OOYKWFOYNSBOQN-UHFFFAOYSA-N,OOYKWFOYNSBOQN,CCN(CC)C(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch7,0.8211530447006226,0.0042826952412724,0.0050816885195672,0.4032191634178161
OPAYGNBUAOHBKM-UHFFFAOYSA-N,OPAYGNBUAOHBKM,CCOC(=O)C1=C(O)CSC1=Nc1cccc(Cl)c1,geom_drugs,True,batch7,0.7076653242111206,0.0004155535134486,0.0451374351978302,0.0
OPBDEUFGYQWQTE-UHFFFAOYSA-N,OPBDEUFGYQWQTE,O=C(c1ccccc1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1,geom_drugs,True,batch7,1.0,0.0750650241971015,0.0763304829597473,0.6067997217178345
OPBIMMOKSSEPPP-UHFFFAOYSA-N,OPBIMMOKSSEPPP,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.6830546855926514
OPHPDLOQUPTISP-UHFFFAOYSA-N,OPHPDLOQUPTISP,Cc1ccc(NCc2nnc3n2CCCCC3)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.81963050365448
OPIOXTMHCOVXII-UHFFFAOYSA-N,OPIOXTMHCOVXII,CC1(C)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=CC(=[N+]2CCCCC2)C1,geom_drugs,True,batch7,1.0,2.923256943176966e-06,0.1024613603949546,0.0
OPISPCAJTBAHNK-UHFFFAOYSA-N,OPISPCAJTBAHNK,CC(C)CCNC(=O)C1(c2cccs2)CCOCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.280530035495758
OPODXYJNTLHMOZ-UHFFFAOYSA-N,OPODXYJNTLHMOZ,N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.1633790880441665
OPVBJKGUTOFVLF-UHFFFAOYSA-O,OPVBJKGUTOFVLF,O=C(CC[NH+]1CCCCC1)Nc1cccc(Br)c1,geom_drugs,True,batch7,1.0,0.0877157151699066,0.1157760024070739,0.7848584055900574
OPWFJYYYXWLXQQ-UHFFFAOYSA-O,OPWFJYYYXWLXQQ,Cc1cc(OCCOCC[NH+](C)C)ccc1Cl,geom_drugs,True,batch7,1.0,0.089703194797039,0.140512466430664,0.6919767260551453
OPYCQEAYDIBYAD-UHFFFAOYSA-N,OPYCQEAYDIBYAD,O=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1,geom_drugs,True,batch7,0.9808375239372252,0.0263694431632757,0.0432597510516643,0.4802115559577942
OQEDXZMUKVLOQD-UHFFFAOYSA-N,OQEDXZMUKVLOQD,Cc1csc(NC(=O)CSc2ccccc2F)n1,geom_drugs,True,batch7,0.598231315612793,0.0,0.0,0.4081433713436126
OQEGZDYYLYNVGM-UHFFFAOYSA-N,OQEGZDYYLYNVGM,Cc1nc2ccccn2c1P(=Nc1ccccc1)(N(C)C)N(C)C,geom_drugs,True,batch7,0.8973469734191895,0.0209616106003522,0.1825425624847412,0.7187038064002991
OQFMVPSCMABSPP-UHFFFAOYSA-N,OQFMVPSCMABSPP,CCn1cc(CNC(=S)Nc2cccc(Cl)c2C)cn1,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.0
OQXDUDFMCOATCG-UHFFFAOYSA-N,OQXDUDFMCOATCG,Cc1ccc(C(NC(=O)N2CCOCC2)C(Cl)Cl)cc1F,geom_drugs,True,batch7,1.0,0.0104941362515091,0.0420262776315212,0.5614307522773743
OQZWQRPXJMEFIK-UHFFFAOYSA-N,OQZWQRPXJMEFIK,Cc1cc(C)c2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1,geom_drugs,True,batch7,1.0,0.063212439417839,0.1323686093091964,0.0
ORBYPCMNAWNBFI-UHFFFAOYSA-N,ORBYPCMNAWNBFI,COc1ccc(CCNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.0
ORCZUSJAUMEDKL-UHFFFAOYSA-N,ORCZUSJAUMEDKL,CCn1ncc(Br)c1C(=O)NC1CCCCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2684270143508911
ORZUIMGMXAQGPX-UHFFFAOYSA-N,ORZUIMGMXAQGPX,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2,geom_drugs,True,batch7,1.0,0.1480589359998703,0.148978978395462,0.6953767538070679
OSBXCVRRQPHWLF-UHFFFAOYSA-N,OSBXCVRRQPHWLF,Cc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1,geom_drugs,True,batch7,0.6201061010360718,0.0,0.0,0.4111011624336242
OSEOOXCLAYRSPE-CXUHLZMHSA-N,OSEOOXCLAYRSPE,O=C(N/N=C/c1ccccn1)c1ccc(Cl)cc1,geom_drugs,True,batch7,0.5722878575325012,0.0,0.0,0.4210605323314667
OSRDAUXHEFGIJA-UHFFFAOYSA-N,OSRDAUXHEFGIJA,CC(C)NC(=O)N(Cc1ccccc1)Cc1cccs1,geom_drugs,True,batch7,1.0,0.0163226760923862,0.0433986335992813,0.1892482191324234
OSSFNMSVBXSKHU-UHFFFAOYSA-N,OSSFNMSVBXSKHU,O=C(CSc1c[nH]c2ccccc12)N1CCOCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
OSTCUPUZPHLOBB-UHFFFAOYSA-N,OSTCUPUZPHLOBB,CC(NC(=O)c1ccc(Br)o1)C1CC2CCC1C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.2724919617176056
OTDBPRXVZHDTAF-UHFFFAOYSA-N,OTDBPRXVZHDTAF,Fc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1,geom_drugs,True,batch7,1.0,0.1214841678738594,0.1314213722944259,0.7326129674911499
OTEPVQPPCDUJOL-UHFFFAOYSA-N,OTEPVQPPCDUJOL,O=C(NC1CCCCC1)N(C1=NCCCCC1)c1ccc(Br)cc1,geom_drugs,True,batch7,0.9224947094917296,0.0307813771069049,0.0626379549503326,0.5379230976104736
OTKVTVUCHQOLLI-UHFFFAOYSA-N,OTKVTVUCHQOLLI,O=C(NC1CCCCCC1)c1cccnc1Sc1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3935676217079162
OTOWJCODQDRSDX-UHFFFAOYSA-N,OTOWJCODQDRSDX,Cc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1cccs1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.0
OTPAPTCLOVFKSV-UHFFFAOYSA-N,OTPAPTCLOVFKSV,CN=C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1,geom_drugs,True,batch7,0.8754721879959106,0.0372347570955753,0.1329196393489837,0.0
OUERQWUIBCAUMO-UHFFFAOYSA-O,OUERQWUIBCAUMO,CN=C1c2cc3cc(OC)ccc3n2CC[NH+]1Cc1ccccc1,geom_drugs,True,batch7,0.8973469734191895,0.0901431739330291,0.1267956495285034,0.4501489698886871
OUNDRBNLLZHRHW-UHFFFAOYSA-N,OUNDRBNLLZHRHW,Cc1cccc(C)c1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,geom_drugs,True,batch7,1.0,0.0832190290093422,0.142574056982994,0.9121263027191162
OUPPKOKRGBCBHM-UHFFFAOYSA-N,OUPPKOKRGBCBHM,Cc1ccc(C(CC(=O)N2CCCC2)c2ccccc2)c(O)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2483833730220794
OVDSCCOHEKDPTB-UHFFFAOYSA-N,OVDSCCOHEKDPTB,CCCNC(=O)NC(=O)c1cnccc1C(F)(F)F,geom_drugs,True,batch7,0.7461751699447632,0.0122497351840138,0.0278477799147367,0.0
OVXBSEPXRKWKFP-UHFFFAOYSA-N,OVXBSEPXRKWKFP,CCOc1cccc(CNCc2ccncc2)c1,geom_drugs,True,batch7,0.949233889579773,0.1522361189126968,0.1522513180971145,0.7921265959739685
OVXOOHFWTAEGEE-UHFFFAOYSA-N,OVXOOHFWTAEGEE,O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch7,0.6938678622245789,0.0,0.0,0.5552948713302612
OWAJSLBZUYSTCE-UHFFFAOYSA-N,OWAJSLBZUYSTCE,CCCC(=O)Nc1sc2c(c1C#N)CCCCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.436225563287735
OWAOBOUTHKZWMJ-UHFFFAOYSA-N,OWAOBOUTHKZWMJ,CCc1nc2ccccc2c(C(=O)Nc2ccc(C)cc2)c1C,geom_drugs,True,batch7,0.7976417541503906,0.0,0.0,0.1694095432758331
OWCCYVMURPDSMJ-UHFFFAOYSA-N,OWCCYVMURPDSMJ,CCNC(=O)NC(=O)CN(C)c1ccccc1,geom_drugs,True,batch7,0.9970521926879884,0.0348613560199737,0.0428634136915206,0.5037161111831665
OWHICFWNCJNOSZ-UHFFFAOYSA-N,OWHICFWNCJNOSZ,CC(C)CNC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,geom_drugs,True,batch7,0.927359104156494,1.3642646990774663e-05,0.0120150232687592,0.0
OWHLVGWUIZEPTI-UHFFFAOYSA-N,OWHLVGWUIZEPTI,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1,geom_drugs,True,batch7,0.7676295638084412,0.0,0.0,0.4040997624397278
OWILERJAJPTVIK-UHFFFAOYSA-N,OWILERJAJPTVIK,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCCCC1,geom_drugs,True,batch7,0.833734393119812,0.0102529618889093,0.0321514531970024,0.2613589763641357
OWIQBTYOKMMGRE-UHFFFAOYSA-N,OWIQBTYOKMMGRE,CC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,geom_drugs,True,batch7,0.873039960861206,0.0,0.0,0.6264935731887817
OWNOLRYIEBCRLL-UHFFFAOYSA-N,OWNOLRYIEBCRLL,O=C(CCCc1ccccc1)NCc1ccc(Cl)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6203492283821106
OWUNNZFRDBIQGN-UHFFFAOYSA-N,OWUNNZFRDBIQGN,CC(C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C(C)(C)O,geom_drugs,True,batch7,0.8936986327171326,0.0088017303496599,0.0107983974739909,0.1018716990947723
OXJKQVHSPFERIM-UHFFFAOYSA-N,OXJKQVHSPFERIM,O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1,geom_drugs,True,batch7,1.0,0.0913197770714759,0.1181060299277305,0.4568278193473816
OXQGNPBXSOKJHD-UHFFFAOYSA-N,OXQGNPBXSOKJHD,CCCCNC(=O)n1c(=O)oc2ccc(Cl)cc21,geom_drugs,True,batch7,1.0,0.0179141722619533,0.0440103784203529,0.0
OYAIOEGGXVRZCJ-UHFFFAOYSA-N,OYAIOEGGXVRZCJ,CC(C)c1cccc(C(C)C)c1OCCn1ccnc1,geom_drugs,True,batch7,1.0,0.1914412975311279,0.1927767246961593,0.38350510597229
OYLSZZXANQQALN-UHFFFAOYSA-N,OYLSZZXANQQALN,O=C(Nc1ccccc1F)c1c[nH]c(=O)[nH]c1=O,geom_drugs,True,batch7,0.9398804306983948,0.030531084164977,0.0427778996527195,0.4505200982093811
OYOYLYHDRHUYES-UHFFFAOYSA-N,OYOYLYHDRHUYES,CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C,geom_drugs,True,batch7,1.0,0.0270036570727825,0.0463696345686912,0.4528731107711792
OYSWWWNBULNPBV-UHFFFAOYSA-N,OYSWWWNBULNPBV,Cc1ccc(C#N)c(SCCN2CCCCC2)n1,geom_drugs,True,batch7,1.0,0.0171451661735773,0.1308338940143585,0.2064453065395355
OYZWOYXUPCEHMD-UHFFFAOYSA-O,OYZWOYXUPCEHMD,C[NH+](C)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(F)cccc2s1,geom_drugs,True,batch7,0.8183004260063171,0.0012610912090167,0.1350165754556656,0.0
OZBSRQUCTJBHSD-SAPNQHFASA-N,OZBSRQUCTJBHSD,Cc1ccc(NC(=S)N/N=C2\CCCCC2C)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
OZLPHCHJVXPLSO-UHFFFAOYSA-N,OZLPHCHJVXPLSO,CN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1,geom_drugs,True,batch7,1.0,0.0347582176327705,0.1399415731430053,0.3094440400600433
OZMAFADSXYBINI-UHFFFAOYSA-N,OZMAFADSXYBINI,O=C1CCCN1CCNC(=S)Nc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5139309167861938
OZSMSRIUUDGTEP-UHFFFAOYSA-N,OZSMSRIUUDGTEP,O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1,geom_drugs,True,batch7,0.9014156460762024,0.0627796947956085,0.1438291072845459,0.0
OZYXNKJFWGBEAO-UHFFFAOYSA-N,OZYXNKJFWGBEAO,O=C(NCc1ccco1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch7,0.9548940062522888,0.0084738368168473,0.0421587415039539,0.9369723200798036
PABPUWGNOHOHEL-VAWYXSNFSA-N,PABPUWGNOHOHEL,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1F)CCC2,geom_drugs,True,batch7,1.0,0.0276531632989645,0.1254091709852218,0.2960671186447143
PABWTOFJJXWNKC-UHFFFAOYSA-N,PABWTOFJJXWNKC,Cc1ccc(NC(=O)C(=O)c2ccc(C)cc2)cc1,geom_drugs,True,batch7,0.86733478307724,0.0,0.0,0.3772003650665283
PAGUMUWAGUETRW-UHFFFAOYSA-N,PAGUMUWAGUETRW,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1,geom_drugs,True,batch7,0.6938678622245789,0.0209357887506485,0.0440604463219642,0.0
PAIFJKCANWUJMK-UHFFFAOYSA-N,PAIFJKCANWUJMK,CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.354176253080368
PANQQHGRCGEZCM-UHFFFAOYSA-N,PANQQHGRCGEZCM,COc1ccc(CC2NCCC3(O)CCCCC23)cc1,geom_drugs,True,batch7,0.9751774072647096,0.0169055350124835,0.140205904841423,0.228173479437828
PBBGSZCBWVPOOL-HDICACEKSA-N,PBBGSZCBWVPOOL,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6877461671829224
PBBGSZCBWVPOOL-UHFFFAOYSA-N,PBBGSZCBWVPOOL,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7324796915054321
PBDYQKKVHJDQLD-UHFFFAOYSA-N,PBDYQKKVHJDQLD,O=C(Nc1ccccc1C(=O)O)c1ncn[nH]1,geom_drugs,True,batch7,0.3209904432296753,0.0,0.0,0.6741513609886169
PBFRTURKZHVAGY-NTEUORMPSA-O,PBFRTURKZHVAGY,Cc1ccc(/C=N/NC(=O)C[n+]2ccccc2)s1,geom_drugs,True,batch7,0.7457547783851624,0.0434278361499309,0.0449205413460731,0.6264424324035645
PBINXCCCJXMKMA-UHFFFAOYSA-N,PBINXCCCJXMKMA,Cc1nc2ccccn2c1C(=O)NN=C1CCCC1,geom_drugs,True,batch7,0.676061749458313,0.0,0.0,0.7063469886779785
PBNUXWISALNRCS-UHFFFAOYSA-N,PBNUXWISALNRCS,O=C(CN1CCCCCC1)Nc1ccc(Cl)cn1,geom_drugs,True,batch7,0.9711086750030518,0.0828751027584075,0.0945736393332481,0.7348294854164124
PBOJDVJGOXHZRS-UHFFFAOYSA-N,PBOJDVJGOXHZRS,CCC(C)c1ccccc1NC(=O)c1cc(C)no1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.2741885483264923
PBTCNNZJEUMOEM-UHFFFAOYSA-N,PBTCNNZJEUMOEM,O=C(NN=C1CCCC1)C1COc2ccccc2O1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
PCGVOSBWAAXILJ-UHFFFAOYSA-N,PCGVOSBWAAXILJ,Cn1cccc1C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.0
PCVAIGCUTFYSMV-UHFFFAOYSA-N,PCVAIGCUTFYSMV,COc1ccc2c(c1)c(C(=O)N1CCN(C)CC1)c(C)n2-c1ccccc1,geom_drugs,True,batch7,1.0,0.1322144716978073,0.1349473297595977,0.3216549754142761
PCVKRJVYGVSTKV-UHFFFAOYSA-N,PCVKRJVYGVSTKV,CC(C)c1cccc(OCCN2CCCC2)c1,geom_drugs,True,batch7,1.0,0.1281865239143371,0.1505326032638549,0.6067874431610107
PCWGEJHYUMRNAI-UHFFFAOYSA-N,PCWGEJHYUMRNAI,Cc1csc2nc(CNC(=O)C3CCCCC3)cn12,geom_drugs,True,batch7,1.0,0.0,0.0,0.894307553768158
PDCTWJVTWDDQFM-UHFFFAOYSA-N,PDCTWJVTWDDQFM,CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C(C)(C)C,geom_drugs,True,batch7,0.94516521692276,0.0022489994298666,0.073555126786232,0.1880274266004562
PDJOILLNVWLSBT-UHFFFAOYSA-N,PDJOILLNVWLSBT,COc1cccc(NS(=O)(=O)c2ccc(Br)s2)c1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.3725202977657318
PELFLHJNFVUUPI-UHFFFAOYSA-N,PELFLHJNFVUUPI,O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3,geom_drugs,True,batch7,0.9232904314994812,0.0381456390023231,0.1150128990411758,0.0
PELRDEHUTROUKW-UHFFFAOYSA-N,PELRDEHUTROUKW,Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
PEOLAEKUTCRUCX-UHFFFAOYSA-N,PEOLAEKUTCRUCX,O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch7,0.918005645275116,0.0,0.0,0.0
PEYBDTARUCNLSQ-VGOFMYFVSA-N,PEYBDTARUCNLSQ,O=C(N/N=C/c1ccccn1)c1ccc(Br)o1,geom_drugs,True,batch7,0.5722878575325012,0.0141038727015256,0.0450735501945018,0.4112586081027984
PFEOUNJSXKVAMN-UHFFFAOYSA-O,PFEOUNJSXKVAMN,C1CC[NH+](Cc2nnnn2CC2CCCO2)CC1,geom_drugs,True,batch7,1.0,0.1326362192630767,0.1405176818370819,0.5223238468170166
PFFZEJRJNHIZRG-UHFFFAOYSA-N,PFFZEJRJNHIZRG,NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch7,1.0,0.0233877208083868,0.1077650338411331,0.0093274535611271
PFNLRDINNZOYMF-UHFFFAOYSA-N,PFNLRDINNZOYMF,CC(=O)c1ccccc1C(=O)NCc1cccnc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8947435617446899
PFQMYYLSWAIFMW-UHFFFAOYSA-N,PFQMYYLSWAIFMW,CN1CCCN(C(=O)COc2ccccc2Br)CC1,geom_drugs,True,batch7,1.0,0.022108057513833,0.1240363866090774,0.0
PGBUKEQJTAYWET-UHFFFAOYSA-N,PGBUKEQJTAYWET,Cc1[nH]nc2c1C(CC(C)C)C(C#N)=C(N)O2,geom_drugs,True,batch7,1.0,0.0,0.0,0.6940855979919434
PGPXSUJCYWPODW-UHFFFAOYSA-N,PGPXSUJCYWPODW,CCN1CCN(c2ccc(NC(C)=O)cc2Cl)CC1,geom_drugs,True,batch7,1.0,0.1118885651230812,0.1301612704992294,0.876562237739563
PGUVIUITIBXEBB-UHFFFAOYSA-N,PGUVIUITIBXEBB,COC(=O)C1=C(C)N(C)C(=O)NC1c1cccc2ccccc12,geom_drugs,True,batch7,0.6938678622245789,0.0013882956700399,0.0453572869300842,0.3767874240875244
PGXPXEVXEVNKKU-UHFFFAOYSA-N,PGXPXEVXEVNKKU,N#Cc1cccc(NC(=O)CSc2ccccc2)c1,geom_drugs,True,batch7,0.7676295638084412,0.0,0.0,0.2183136492967605
PGYOJSVHHIFEBK-UHFFFAOYSA-N,PGYOJSVHHIFEBK,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC2)c1,geom_drugs,True,batch7,1.0,0.0234146062284708,0.0428839847445488,0.502789318561554
PHHQJRNBHFUTSH-UHFFFAOYSA-O,PHHQJRNBHFUTSH,Oc1ccccc1C[NH2+]CC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,0.9970521926879884,0.0296073518693447,0.1067525148391723,0.0
PHICHEJNMFXURK-UHFFFAOYSA-N,PHICHEJNMFXURK,Cc1ccc(C(=O)CNc2cc(C)ccc2C)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
PHJQMBRQNNQRJV-UHFFFAOYSA-O,PHJQMBRQNNQRJV,CC1CC[NH+](CC(=O)NC2CCCCC2)CC1,geom_drugs,True,batch7,1.0,0.040783479809761,0.1255337297916412,0.995417296886444
PHKDPTVXVFILDF-UHFFFAOYSA-N,PHKDPTVXVFILDF,CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C1CCCCC1,geom_drugs,True,batch7,0.9929835200309752,0.009409561753273,0.0906085073947906,0.3694867491722107
PHKNHJHCBOJBTD-LICLKQGHSA-N,PHKNHJHCBOJBTD,C/C(=N\NC(=O)c1ccc(F)cc1)c1ccccn1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.0
PHKSSSSIXZPDRO-UHFFFAOYSA-N,PHKSSSSIXZPDRO,CN(C(=O)c1ccccc1NC(=O)C(F)(F)F)c1ccccc1,geom_drugs,True,batch7,1.0,0.0077746585011482,0.0276414938271045,0.6798740029335022
PHMXXFCOEZYAHA-UHFFFAOYSA-N,PHMXXFCOEZYAHA,O=C(Nc1ccc(OC(F)(F)F)cc1)C1=NCCN1,geom_drugs,True,batch7,0.7676295638084412,0.0351157076656818,0.0797809213399887,0.6463236808776855
PIGIHNUWKYWATR-UHFFFAOYSA-N,PIGIHNUWKYWATR,Cc1ccc(CNS(=O)(=O)c2ccc(Br)s2)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.1916049271821975
PIJCLRWELWGNPO-SNAWJCMRSA-N,PIJCLRWELWGNPO,O=C(O)CNC(=O)/C=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch7,0.5601418614387512,0.0,0.0,0.3518272936344147
PINDIICJUTUIRU-UHFFFAOYSA-N,PINDIICJUTUIRU,CN(C)C(=O)C1C2NC(=S)N(c3ccc(Cl)cc3)C1(C)Oc1ccc(Cl)cc12,geom_drugs,True,batch7,0.6339035630226135,0.0,0.0,0.5650840997695923
PIOHQSJCNBERNG-UHFFFAOYSA-N,PIOHQSJCNBERNG,Cc1cccc(Cl)c1NC(=S)NCCc1ccccn1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3516978621482849
PIZGBQDLLWXRBH-UHFFFAOYSA-N,PIZGBQDLLWXRBH,CCc1ccc(C(C)NC(=O)c2ccc(F)cc2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6712536215782166
PIZNSDUDDWGPBN-UHFFFAOYSA-N,PIZNSDUDDWGPBN,Cc1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1,geom_drugs,True,batch7,0.7716982960700989,0.0132998405024409,0.0436784997582435,0.0
PIZSXFVKTPLNGH-UHFFFAOYSA-N,PIZSXFVKTPLNGH,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Br)cc1,geom_drugs,True,batch7,0.6719930768013,0.0549696050584316,0.1450315862894058,0.542273759841919
PJFLHVNVGIBCBQ-UHFFFAOYSA-N,PJFLHVNVGIBCBQ,O=C(NCCOc1ccccc1)c1ccccc1Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.6450905203819275
PJGPFPBITKSDBX-UHFFFAOYSA-N,PJGPFPBITKSDBX,CCCNC(=O)c1noc2c1CCc1ccccc1-2,geom_drugs,True,batch7,1.0,0.0,0.0,0.4502770006656647
PJHDOOIJJSHQST-UHFFFAOYSA-N,PJHDOOIJJSHQST,NC(=O)C(c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch7,0.7721186280250549,0.0030991348903626,0.0117137311026453,0.9062257409095764
PJQCRNVPULKJLV-UHFFFAOYSA-N,PJQCRNVPULKJLV,CSc1nsc(SC)c1C(=O)Nc1ccc(C)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.1655634492635727
PJUNJQAGCGMRAS-UHFFFAOYSA-N,PJUNJQAGCGMRAS,COc1cc(S(=O)(=O)Nc2ccccn2)ccc1F,geom_drugs,True,batch7,0.9658239483833312,0.0,0.0,0.0
PJUOLAXAWXWNRY-UHFFFAOYSA-N,PJUOLAXAWXWNRY,COc1ccc(NC(=S)NC2CCCC2)c(OC)c1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.3899572193622589
PJVYWXGYENRUJH-UHFFFAOYSA-N,PJVYWXGYENRUJH,O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cccc(O)c1)CC3,geom_drugs,True,batch7,0.9151530861854552,0.0,0.0,0.0641209408640861
PJZGRDDOJVSFTI-UHFFFAOYSA-N,PJZGRDDOJVSFTI,Cc1cccc(NC(=S)NNc2cccc(Cl)c2)c1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
PKHQFPYSNCJYOJ-UHFFFAOYSA-N,PKHQFPYSNCJYOJ,CCN(CC)C(=S)SCC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch7,0.8276538848876953,0.0,0.0,0.3674185872077942
PKIVXMMONOZENW-UHFFFAOYSA-N,PKIVXMMONOZENW,Cc1cccc(NC(=O)CCc2ccc(C)o2)c1,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.3528113067150116
PKXNUZLBRBMQNR-UHFFFAOYSA-N,PKXNUZLBRBMQNR,O=C(Cc1ccccc1)NNC(=O)C1CCCC1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.4621883332729339
PLDBOUKBBXBLEB-UHFFFAOYSA-N,PLDBOUKBBXBLEB,Cc1ccc(C)c(C(=O)NC(C)CCc2ccccc2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3177529275417328
PLGDMMBGYBGNIP-UHFFFAOYSA-N,PLGDMMBGYBGNIP,CN(C)c1cccc(C(=O)NC2CCCCCC2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
PLUICKROMWDFHM-UHFFFAOYSA-N,PLUICKROMWDFHM,O=c1oc2ccccc2c(Nc2ccccc2)c1CN1CCCCC1,geom_drugs,True,batch7,0.9751774072647096,0.0690614432096481,0.0691054016351699,0.4492365717887878
PMLFYBIRTNZFGK-DHDCSXOGSA-N,PMLFYBIRTNZFGK,C/C(=N/NC(=O)c1cccs1)c1cccc(N)c1,geom_drugs,True,batch7,0.6460495591163635,0.0,0.0,0.0
PMOSQKDGKLGPDT-UHFFFAOYSA-O,PMOSQKDGKLGPDT,c1ccc(SCCOCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch7,1.0,0.0927442759275436,0.122686006128788,0.475419282913208
PMPXWUQZYKQHAD-UHFFFAOYSA-N,PMPXWUQZYKQHAD,C1COCCNCCOCCOCCOCCN1,geom_drugs,True,batch7,0.2512973845005035,0.0870163142681121,0.140779972076416,0.5746091604232788
PMYNSLQJVYZORD-UHFFFAOYSA-N,PMYNSLQJVYZORD,CC(C)(C)c1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
PNBALNBXZGZUSR-UHFFFAOYSA-N,PNBALNBXZGZUSR,CC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O,geom_drugs,True,batch7,0.5463443398475647,0.0,0.0,0.2222066074609756
PNBKDXJNLKRCBL-UHFFFAOYSA-N,PNBKDXJNLKRCBL,CN(C)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,geom_drugs,True,batch7,0.7498234510421753,0.0324584357440471,0.0799364298582077,0.2575220167636871
PNGQGBJDIHGAAR-UHFFFAOYSA-N,PNGQGBJDIHGAAR,CCOc1ccc(NC(=S)N2CCCCCC2)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.328328400850296
PNJPDQJPCKRZDO-AWNIVKPZSA-N,PNJPDQJPCKRZDO,Cc1occc1C(=O)N/N=C/c1ccc(Br)s1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.0213545784354209
PNMYJIOQIAEYQL-UHFFFAOYSA-N,PNMYJIOQIAEYQL,Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1,geom_drugs,True,batch7,1.0,0.0,0.0,0.6630377173423767
PNOFMFVWEVFLAS-UHFFFAOYSA-N,PNOFMFVWEVFLAS,O=C(NCCc1ccccc1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.1638044714927673
PNQIANRADZBYEG-UHFFFAOYSA-N,PNQIANRADZBYEG,Cc1ccc(C(NC(=O)N(C)Cc2ccccc2)C(Cl)Cl)cc1F,geom_drugs,True,batch7,0.8223690986633301,0.0157649330794811,0.0422948710620403,0.6314032673835754
PNQQJVPBIIAECA-UHFFFAOYSA-O,PNQQJVPBIIAECA,C=CCC([NH2+]Cc1ccccc1)c1ccc(OC)cc1,geom_drugs,True,batch7,1.0,0.1430689692497253,0.1488099992275238,0.5815275311470032
PNTLMFABGCHLMN-UHFFFAOYSA-N,PNTLMFABGCHLMN,O=C(c1ccccc1)c1ccc(OCCO)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7601107954978943
PNVNVHUZROJLTJ-UHFFFAOYSA-O,PNVNVHUZROJLTJ,COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1,geom_drugs,True,batch7,1.0,0.0102570597082376,0.1348017156124115,0.0
PNWLCSZUPSYDGA-UHFFFAOYSA-N,PNWLCSZUPSYDGA,Cc1ccc2nc(C3CCCN(C(=S)Nc4ccccc4C)C3)[nH]c2c1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.3528519868850708
PNXHDAJMBUGSAJ-UHFFFAOYSA-N,PNXHDAJMBUGSAJ,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCOCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5172119736671448
PNXZASNIXZQSIR-UHFFFAOYSA-N,PNXZASNIXZQSIR,S=C(NCC1COc2ccccc2O1)Nc1ccccc1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.3087782859802246
PNZHYJLPSXGIOW-UHFFFAOYSA-O,PNZHYJLPSXGIOW,O=C(CC[NH+]1CCC(c2ccccc2)C1)c1cccs1,geom_drugs,True,batch7,1.0,0.0732611045241355,0.1399944871664047,0.362648993730545
POCJUFFRQYOWGM-UHFFFAOYSA-N,POCJUFFRQYOWGM,C=CCn1c(=S)[nH]c2scc(-c3ccc(C)o3)c2c1=O,geom_drugs,True,batch7,0.6460495591163635,0.0,0.0,0.5897231101989746
POGAZYBZFRTRDD-UHFFFAOYSA-N,POGAZYBZFRTRDD,Cc1cc(C(C)(C)C)ccc1OCCn1ccnc1,geom_drugs,True,batch7,1.0,0.0714725703001022,0.1916457116603851,0.3774311244487762
POKGJDRCDVRGQK-UHFFFAOYSA-N,POKGJDRCDVRGQK,CCCC(=O)Nc1nnc(-c2ccccc2)o1,geom_drugs,True,batch7,0.7935730814933777,0.0263965502381324,0.047411523759365,0.649046778678894
PPBLZEXGCHSEIF-UHFFFAOYSA-N,PPBLZEXGCHSEIF,O=c1c2ccccc2nc(CN2CCOCC2)n1-c1ccccc1F,geom_drugs,True,batch7,0.9410965442657472,0.0148780541494488,0.1317266076803207,0.0
PPSILBHHHONORU-UHFFFAOYSA-N,PPSILBHHHONORU,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.1127955019474029,0.1176600903272628,0.5002116560935974
PPTWUAYTAMNKBL-UHFFFAOYSA-N,PPTWUAYTAMNKBL,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CCC2)CC1,geom_drugs,True,batch7,0.8754721879959106,0.0013968148268759,0.0534927733242511,0.0
PPTXCMIFAFNOHM-UHFFFAOYSA-N,PPTXCMIFAFNOHM,O=C1C2CC=C(Cl)CC2C(=O)N1CCc1c[nH]c2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.3805226385593414
PPVJDDSQAKGZLX-UHFFFAOYSA-N,PPVJDDSQAKGZLX,Cc1n[nH]c(=O)nc1NCCc1ccccc1,geom_drugs,True,batch7,0.8454599976539612,0.0456399321556091,0.0464684218168258,0.0
PQEBHBVNPDENKZ-UHFFFAOYSA-N,PQEBHBVNPDENKZ,COc1cc(NC(=S)NC(C)(C)C)c(OC)cc1Cl,geom_drugs,True,batch7,0.8073705434799194,0.0,0.0,0.3919222950935364
PQLBPTYEUQTVJR-UHFFFAOYSA-O,PQLBPTYEUQTVJR,OCC[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch7,0.8195165395736694,0.0008626016788184,0.1338044852018356,0.0
PQMGRVXQAFKVMO-UHFFFAOYSA-N,PQMGRVXQAFKVMO,Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.3933518528938293
PQQFGPKGUVZXLN-UHFFFAOYSA-N,PQQFGPKGUVZXLN,CC(C)(C)c1cc(OC(=O)C2CCCC2)ccc1O,geom_drugs,True,batch7,1.0,0.0184804182499647,0.0439209230244159,0.0
PQSNGVIGWCGJFV-UHFFFAOYSA-N,PQSNGVIGWCGJFV,OCCNC(=S)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.097531683743
PQWXBEVJLODOAS-UHFFFAOYSA-N,PQWXBEVJLODOAS,CCCn1nnnc1NCc1cccc(Cl)c1,geom_drugs,True,batch7,0.949233889579773,0.0,0.0,0.8402813673019409
PRNUSDXNXCLDJY-UHFFFAOYSA-N,PRNUSDXNXCLDJY,CC(C)(C)c1cc(NC(=O)C2CCCO2)no1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3021430671215057
PROQIPRRNZUXQM-UHFFFAOYSA-N,PROQIPRRNZUXQM,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,geom_drugs,True,batch7,1.0,0.0,0.0,0.8368327617645264
PRPVSAZLTZROPD-UHFFFAOYSA-N,PRPVSAZLTZROPD,O=S(=O)(NN=C1CCCCCC1)c1ccccc1,geom_drugs,True,batch7,0.9014156460762024,0.0,0.0,0.2716482579708099
PRRAZTBIWPOGEY-UHFFFAOYSA-N,PRRAZTBIWPOGEY,COc1nc(N=C(N)N)nc2c(C)cccc12,geom_drugs,True,batch7,0.8195165395736694,0.0089978743344545,0.0421860925853252,0.6345203518867493
PSEOZXIJUNTMJP-UHFFFAOYSA-N,PSEOZXIJUNTMJP,C=C(C)C(=O)OC1(C(F)(F)F)Oc2cc(C)ccc2NC1=O,geom_drugs,True,batch7,1.0,0.0105316387489438,0.0304647479206323,0.0
PSIIUYQKJREXOJ-UHFFFAOYSA-N,PSIIUYQKJREXOJ,Cc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1,geom_drugs,True,batch7,0.8932783007621765,0.0,0.0,0.708250105381012
PSMQDNGIUXIPQH-UHFFFAOYSA-N,PSMQDNGIUXIPQH,Cc1nnsc1C(=O)NNc1c(Cl)cccc1Cl,geom_drugs,True,batch7,0.7076653242111206,0.0,0.0,0.1340210288763046
PSOBQTLPAISQGD-VGOFMYFVSA-N,PSOBQTLPAISQGD,O=C1NC(=O)/C(=C\c2ccccc2Oc2ccc(F)c(F)c2)S1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1080909222364425
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RJPICVCGJVKYAD-UHFFFAOYSA-N,RJPICVCGJVKYAD,CC(C)OCCCNC(=O)Cc1ccc(F)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
RKIZGTXPWPGTLK-UHFFFAOYSA-N,RKIZGTXPWPGTLK,CC(Nc1ncccc1C#N)c1ccc(Br)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5075028538703918
RKJAKQXVMRPJJT-UHFFFAOYSA-N,RKJAKQXVMRPJJT,O=C(NC1CCCC1)c1noc2c1CCCCC2,geom_drugs,True,batch7,1.0,0.0,0.0,0.3157620728015899
RKWXXJMWTAMLTF-JYRVWZFOSA-N,RKWXXJMWTAMLTF,C/C(=N/NC(=O)c1cc(C)[nH]n1)c1ccco1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.0
RKZIMRBKFFTART-UHFFFAOYSA-N,RKZIMRBKFFTART,O=C(NCCc1ccc(F)cc1)Nc1ccccc1Cl,geom_drugs,True,batch7,1.0,0.0423413701355457,0.0424375124275684,0.538008451461792
RLEJJFDCZLNWMA-JXMROGBWSA-N,RLEJJFDCZLNWMA,O=C1CC(/C=C/c2ccc(Cl)cc2)=Nc2ccccc2N1,geom_drugs,True,batch7,0.9070757627487184,0.0,0.0,0.123273104429245
RLGCKRZNRWUTMF-UHFFFAOYSA-N,RLGCKRZNRWUTMF,N=C1C(c2ccccc2)=C(O)CN1CCCO,geom_drugs,True,batch7,1.0,0.0,0.0,0.2828186154365539
RLJPEHJIOJINEG-UHFFFAOYSA-O,RLJPEHJIOJINEG,Cc1ccc(C(OCC[NH+](C)C)c2cccc(C(F)(F)F)c2)cc1,geom_drugs,True,batch7,0.9711086750030518,0.0030220646876841,0.0622978508472442,0.2269356697797775
RLNWTINHPMBKEJ-UHFFFAOYSA-N,RLNWTINHPMBKEJ,Cc1c(F)cccc1NS(=O)(=O)c1ccccc1C#N,geom_drugs,True,batch7,0.7486073970794678,0.0,0.0,0.6445062756538391
RMEMWNQXLLPLBM-SFQUDFHCSA-N,RMEMWNQXLLPLBM,CN1C(=O)/C(=C/c2cccn2-c2ccc3ccccc3c2)C(=O)NC1=S,geom_drugs,True,batch7,1.0,0.0,0.0,0.2691822350025177
RMFUZWDYVHLCRD-UHFFFAOYSA-N,RMFUZWDYVHLCRD,O=C(Nc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.2020627409219741
RMNBYKGNVOZKMR-UHFFFAOYSA-N,RMNBYKGNVOZKMR,COc1ccccc1C1CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch7,1.0,0.0614633597433567,0.1403907835483551,0.0
RMPGVXROEJRFMZ-UHFFFAOYSA-N,RMPGVXROEJRFMZ,O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnccn1,geom_drugs,True,batch7,0.9670400023460388,0.0011959704570472,0.0071397796273231,0.6742362380027771
RMXGMFFYIQHSGJ-UHFFFAOYSA-N,RMXGMFFYIQHSGJ,N#CC1=C(N)OC2=C(C(=O)CCC2)C1C1C=CCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3916033208370209
RMZFWYXDHVBCQQ-UHFFFAOYSA-N,RMZFWYXDHVBCQQ,COc1cccc(C(=O)Nc2ccccc2OC(F)(F)F)c1,geom_drugs,True,batch7,0.7716982960700989,0.000147843544255,0.0070751965977251,0.2620777189731598
RMZNUQAQSGKEDU-OVCLIPMQSA-N,RMZNUQAQSGKEDU,Cc1cc(C)nc(N/N=C/c2ccc(Cl)cc2)n1,geom_drugs,True,batch7,0.6979365348815918,0.0,0.0,0.0
RNINCMDIAINRNJ-UHFFFAOYSA-N,RNINCMDIAINRNJ,O=c1ccc2cc([N+](=O)[O-])c(CCO)cc2o1,geom_drugs,True,batch7,0.8413913249969482,0.0239715408533811,0.0480803065001964,0.0
RNNCXCVCQTWOAN-UHFFFAOYSA-N,RNNCXCVCQTWOAN,CCOC(=O)c1nc2cc3n(c(C)c-2c1C)C(C)C(C)=C3C,geom_drugs,True,batch7,0.8973469734191895,0.0498464554548263,0.1014567986130714,0.1818186193704605
ROGMGUWHSRLEIF-UHFFFAOYSA-N,ROGMGUWHSRLEIF,CCn1ncc(Cl)c1C(=O)NC(C)c1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1637541949748993
ROGZUXWCQAZKGO-UHFFFAOYSA-N,ROGZUXWCQAZKGO,Oc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1,geom_drugs,True,batch7,0.9224947094917296,0.0,0.0,0.6788330078125
RPAMRKFXDZKLKU-UHFFFAOYSA-N,RPAMRKFXDZKLKU,O=C(CCn1cnnn1)Nc1cccc(F)c1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.0
RPMRHXZIJWNMJC-UHFFFAOYSA-N,RPMRHXZIJWNMJC,CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12,geom_drugs,True,batch7,0.7935730814933777,0.0082256207242608,0.0456003732979297,0.4505746066570282
RPRXXGPMSMLHQU-UHFFFAOYSA-N,RPRXXGPMSMLHQU,CCNc1ccc(P(=S)(N(C)C)N(C)C)cc1,geom_drugs,True,batch7,0.8495286703109741,0.0799680203199386,0.1393807232379913,0.5149047374725342
RPSOLZRELOLSFM-UHFFFAOYSA-O,RPSOLZRELOLSFM,COc1ccc2c(c1)c(CC[NH3+])c(C)n2Cc1ccccc1,geom_drugs,True,batch7,0.9970521926879884,0.0237356442958116,0.1493207663297653,0.5264286994934082
RPSUIZACPNBTRM-UHFFFAOYSA-N,RPSUIZACPNBTRM,O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2C(F)(F)F)o1,geom_drugs,True,batch7,0.6707769632339478,4.4191693859829684e-08,0.0125551344826817,0.1975190341472625
RPXVIAFEQBNEAX-UHFFFAOYSA-N,RPXVIAFEQBNEAX,N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-],geom_drugs,True,batch7,0.5682191252708435,0.0,0.0,0.598904550075531
RQEIIFCRPGBNDP-VGOFMYFVSA-N,RQEIIFCRPGBNDP,O=C(N/N=C/c1ccc(Br)s1)c1ccncc1,geom_drugs,True,batch7,0.59416264295578,0.0,0.0,0.5839865803718567
RQLXDFUYSXYHQP-UHFFFAOYSA-N,RQLXDFUYSXYHQP,O=S(=O)(NCc1cccnc1)c1ccc(Cl)cc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.6683628559112549
RQTWKJRZIHKQIX-UHFFFAOYSA-N,RQTWKJRZIHKQIX,Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)nc1,geom_drugs,True,batch7,0.8454599976539612,0.0191146917641162,0.0264204796403646,0.5538849830627441
RQVAZJQKYAGVAJ-UHFFFAOYSA-N,RQVAZJQKYAGVAJ,CCn1c2ccccc2c2cc(NC(=S)N3CCOCC3)ccc21,geom_drugs,True,batch7,1.0,0.0,0.0,0.9510601758956908
RQWXBPMJZHPGEX-BQYQJAHWSA-N,RQWXBPMJZHPGEX,CC(=O)Nc1cccc(C(=O)/C=C/c2ccco2)c1,geom_drugs,True,batch7,0.9670400023460388,0.0,0.0,0.2807009220123291
RRDSXPQGOFYKPD-UHFFFAOYSA-N,RRDSXPQGOFYKPD,O=C(O)c1ccc2c(c1)ncn2C1CCCCCC1,geom_drugs,True,batch7,1.0,0.1610996723175048,0.1935933530330658,0.4828431904315948
RRFIGUHVIZZXQT-UHFFFAOYSA-N,RRFIGUHVIZZXQT,Cc1cccc(Nc2nc(N)nc(CCl)n2)c1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.3905519545078277
RRSLLQLMRWNJBR-UHFFFAOYSA-N,RRSLLQLMRWNJBR,O=C(Nc1cccc(Cl)c1)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.3936179578304291
RRXRGGDXVXFXRD-UHFFFAOYSA-O,RRXRGGDXVXFXRD,Cc1ccc(C)c(OCC(O)C[NH+]2C(C)CCCC2C)c1,geom_drugs,True,batch7,1.0,0.0012510194210335,0.1104310676455497,0.0
RSFIIOTVZILTGF-UHFFFAOYSA-N,RSFIIOTVZILTGF,N#CCc1nn(-c2ccc(F)cc2)c(N)c1C#N,geom_drugs,True,batch7,0.991767406463623,0.0,0.0,0.0
RSILATDGOHRJRT-UHFFFAOYSA-N,RSILATDGOHRJRT,O=C(Nc1ccc2c(c1)OCCO2)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.4248411059379577
RSKODTPHNQLTPZ-UHFFFAOYSA-N,RSKODTPHNQLTPZ,O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cnc[nH]1,geom_drugs,True,batch7,0.7676295638084412,6.423889863071963e-05,0.0107764434069395,0.0
RSLGRYIEGYHLAF-UHFFFAOYSA-N,RSLGRYIEGYHLAF,CCN(CC)c1ccc(C(=S)NC2CCCCC2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
RSNBIESXEKYLMW-UHFFFAOYSA-N,RSNBIESXEKYLMW,CN1CCCC1CCNC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch7,1.0,0.1175802126526832,0.1213509961962699,0.6910058259963989
RSTUJXDWEXYPED-UHFFFAOYSA-N,RSTUJXDWEXYPED,COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(C)=O)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0002698943135328,0.0122201815247535,0.1864961385726928
RSZMACLXIVZQTD-UHFFFAOYSA-N,RSZMACLXIVZQTD,CCOC(=O)c1nn(-c2ccc(C)cc2)cc1O,geom_drugs,True,batch7,0.8454599976539612,0.0184895973652601,0.0464138314127922,0.6831256747245789
RTEDDABNZSWIMZ-UHFFFAOYSA-N,RTEDDABNZSWIMZ,COC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1,geom_drugs,True,batch7,0.7457547783851624,0.0222236793488264,0.0475608855485916,0.0
RTFSKDFNCDCEFX-UHFFFAOYSA-O,RTFSKDFNCDCEFX,C[NH+](C)CCCOC(=O)c1cc2ccccc2o1,geom_drugs,True,batch7,1.0,0.0334516130387783,0.0864950343966484,0.0
RTHCYVBBDHJXIQ-INIZCTEOSA-N,RTHCYVBBDHJXIQ,CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,geom_drugs,True,batch7,1.0,0.0737839490175247,0.0898820981383323,0.4824102818965912
RTUAPGPGSOLTSC-VAWYXSNFSA-N,RTUAPGPGSOLTSC,C/C(=C\C(=O)c1ccccc1)Nc1ccc(O)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1726038753986358
RTVQVAQHLLKTCH-UHFFFAOYSA-N,RTVQVAQHLLKTCH,O=C1c2cccnc2C(=O)N1CNc1ccc(Cl)cc1,geom_drugs,True,batch7,0.9670400023460388,0.0,0.0,0.3841646313667297
RTZHPMFQRIGOIK-LZYBPNLTSA-N,RTZHPMFQRIGOIK,Cc1ccc(N(C)/N=C/c2ccc(Cl)cc2Cl)nn1,geom_drugs,True,batch7,1.0,0.0093887690454721,0.0921119377017021,0.0719355121254921
RUEANJVNPSZPEH-UHFFFAOYSA-N,RUEANJVNPSZPEH,O=C(CC1COc2ccccc2O1)NCc1ccccc1,geom_drugs,True,batch7,0.9970521926879884,0.0,0.0,0.2464757710695266
RUEXTHFIODMPQB-UHFFFAOYSA-N,RUEXTHFIODMPQB,CC(CCc1ccccc1)NC(=O)c1ccccc1Cl,geom_drugs,True,batch7,1.0,0.0,0.0,0.2749550342559814
RUJJKIQBDJOAQA-UHFFFAOYSA-O,RUJJKIQBDJOAQA,O=C(C[NH+]1CCOCC1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4695212841033935
RUMWCVIBKFFIRN-MDZDMXLPSA-N,RUMWCVIBKFFIRN,O=C(/C=C/Nc1cccc(O)c1)c1ccccc1,geom_drugs,True,batch7,0.9670400023460388,0.0,0.0,0.5828152894973755
RUOUKDXKANVSGF-UHFFFAOYSA-N,RUOUKDXKANVSGF,Fc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3602170050144195
RVBWREBACVKBSV-UHFFFAOYSA-N,RVBWREBACVKBSV,CCOC(=O)CC1=Nc2ccccc2NC(=O)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3385770916938782
RVNANBKBWDVOGC-UHFFFAOYSA-N,RVNANBKBWDVOGC,CC(Cc1ccccc1)NC(=O)CN1CCCC1=O,geom_drugs,True,batch7,1.0,0.0,0.0,0.014488129876554
RVUJOKVCKJNZPW-UHFFFAOYSA-O,RVUJOKVCKJNZPW,O=C(CC[NH+]1CCCCCC1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,1.0,0.1040111780166626,0.1089549139142036,0.6562995314598083
RWGFQNBYOYUCIU-ZROIWOOFSA-N,RWGFQNBYOYUCIU,CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1,geom_drugs,True,batch7,0.949233889579773,0.0,0.0,0.4706791639328003
RWJCELGQGGFLBR-YVLHZVERSA-N,RWJCELGQGGFLBR,CC(C)(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8384436368942261
RWKUVLRNTJXXHU-UHFFFAOYSA-N,RWKUVLRNTJXXHU,Cc1cccc(NC(=S)NCC(c2ccccc2)N(C)C)c1,geom_drugs,True,batch7,0.7716982960700989,9.403270087204874e-05,0.1292749792337417,0.0
RWTLIEHGUJVESA-UHFFFAOYSA-N,RWTLIEHGUJVESA,CN1CCN(C(=O)C(N)Cc2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.1303650885820388,0.137180283665657,0.7236148118972778
RWZBMBKXQPUQBP-UHFFFAOYSA-N,RWZBMBKXQPUQBP,CC(C)(C)C1CCC(C(=O)Nc2nccs2)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5977964401245117
RXBPYORYAKTOPL-UHFFFAOYSA-N,RXBPYORYAKTOPL,CSc1ncc(OCc2ccccc2)c(=O)[nH]1,geom_drugs,True,batch7,0.8195165395736694,0.0,0.0,0.2522408962249756
RXCBUEUYEMUWAK-UHFFFAOYSA-N,RXCBUEUYEMUWAK,CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,geom_drugs,True,batch7,1.0,0.1012617349624633,0.1511833369731903,0.3512747585773468
RXDWTDRPUXJDPY-UHFFFAOYSA-N,RXDWTDRPUXJDPY,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(Cl)s1,geom_drugs,True,batch7,0.8754721879959106,0.0,0.0,0.9067349433898926
RXSSNHNJJJGLRO-UHFFFAOYSA-N,RXSSNHNJJJGLRO,C=CCNC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,geom_drugs,True,batch7,1.0,0.0169437639415264,0.0432459861040115,0.0704031661152839
RXWXLJWNSZERPI-UHFFFAOYSA-N,RXWXLJWNSZERPI,O=C(NCc1ccncc1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,0.8454599976539612,0.0209502428770065,0.042749349027872,0.0
RXYDBHGLBPFZMD-VRHZNZDDSA-N,RXYDBHGLBPFZMD,CCOC(=O)N/N=C/C(Cl)=C/c1ccccc1,geom_drugs,True,batch7,0.9548940062522888,0.0330079868435859,0.0467623062431812,0.3744595050811767
RYCJYLUYCRYJQF-UHFFFAOYSA-N,RYCJYLUYCRYJQF,Cc1ccc(C(=O)O)cc1NCc1ccncc1,geom_drugs,True,batch7,1.0,0.1515323370695114,0.1756879687309265,0.3728165328502655
RYELLTXRTGYLJR-UHFFFAOYSA-N,RYELLTXRTGYLJR,Cn1c(-c2ccccc2)cnc1SCC(N)=O,geom_drugs,True,batch7,0.8714034557342529,0.0,0.0,0.6410791873931885
RYHZKWCQBHUIDC-UHFFFAOYSA-N,RYHZKWCQBHUIDC,COc1cccc(CNC(=S)Nc2cc(C)ccc2C)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
RZFYNMIQFCNTJV-UHFFFAOYSA-N,RZFYNMIQFCNTJV,Cc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cc1,geom_drugs,True,batch7,1.0,0.1327999085187912,0.1365901827812194,0.6208432912826538
RZWUHDHJWWDPDK-UHFFFAOYSA-N,RZWUHDHJWWDPDK,OCCN(Cc1ccccc1)CC1CCCCC1,geom_drugs,True,batch7,1.0,0.1030799895524978,0.1030835211277008,0.5284467339515686
RZXASCUIRBZRRI-UHFFFAOYSA-N,RZXASCUIRBZRRI,S=C(Nc1cccc2ccccc12)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch7,0.949233889579773,0.0,0.0,0.0
SACYDQDBSOLPPE-UHFFFAOYSA-N,SACYDQDBSOLPPE,Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1,geom_drugs,True,batch7,0.6339035630226135,0.0,0.0,0.3185592293739319
SAJOAGWJRBYQHA-UHFFFAOYSA-N,SAJOAGWJRBYQHA,CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1,geom_drugs,True,batch7,0.6938678622245789,0.0,0.0,0.6988317966461182
SAKQJXCZZBGWHS-UHFFFAOYSA-N,SAKQJXCZZBGWHS,CCOC(=O)NC(c1ccc(C(C)C)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch7,1.0,0.0159048251807689,0.0450205542147159,0.5492943525314331
SALAVIQMNUVQCC-UHFFFAOYSA-N,SALAVIQMNUVQCC,CC1CCN(c2nc3ccccc3n2CC(=O)c2ccccc2)CC1,geom_drugs,True,batch7,0.8454599976539612,0.0091961612924933,0.047043140977621,0.0
SAMKMCKBAPUPKB-UHFFFAOYSA-N,SAMKMCKBAPUPKB,COc1ccc(C(=O)NCc2ccccn2)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.5221284627914429
SANBFZGNRVMYPL-UHFFFAOYSA-N,SANBFZGNRVMYPL,O=C(NCc1ccccn1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.6438497304916382
SAOCVNPGPDQAOM-UHFFFAOYSA-N,SAOCVNPGPDQAOM,CCc1cccc2c1NC(=O)C2(O)N1CCCC(C)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7458528280258179
SAOOBNDBUGRMBS-UHFFFAOYSA-N,SAOOBNDBUGRMBS,CCCC(=O)NC(Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch7,0.8852009773254395,0.0,0.0,0.1638057976961136
SASDCINIMZLSPP-UHFFFAOYSA-N,SASDCINIMZLSPP,COc1ccccc1NC(=O)Nn1cnnc1,geom_drugs,True,batch7,0.9711086750030518,0.0237815659493207,0.042110901325941,0.4649271965026855
SBGMBMKVUXHESB-UHFFFAOYSA-N,SBGMBMKVUXHESB,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1CN1CCOCC1,geom_drugs,True,batch7,0.8495286703109741,0.0,0.0,0.3100789487361908
SBHULUSEDDJFDY-UHFFFAOYSA-N,SBHULUSEDDJFDY,S=C(NCc1ccccc1)NCc1ccccn1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.5215569138526917
SBJPKGCAELSHAV-UHFFFAOYSA-N,SBJPKGCAELSHAV,Nc1cc(=O)[nH]c(SCc2ccccc2Cl)n1,geom_drugs,True,batch7,0.9070757627487184,0.0,0.0,0.0231599900871515
SBMBBHZGRABPOQ-UHFFFAOYSA-N,SBMBBHZGRABPOQ,CC(=O)Nc1ccc(OC(=O)c2ccco2)cc1,geom_drugs,True,batch7,0.7676295638084412,0.0398599430918693,0.0472874976694583,0.7471939325332642
SBMYEIMIYRGZDX-UHFFFAOYSA-N,SBMYEIMIYRGZDX,CC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.1984114199876785
SBWMCNVZIZDAOC-UHFFFAOYSA-N,SBWMCNVZIZDAOC,Cn1c(N)c(Sc2ccc(F)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch7,0.8183004260063171,0.0146610056981444,0.0412103272974491,0.5636866688728333
SCBINQANYKUIDB-UHFFFAOYSA-N,SCBINQANYKUIDB,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCO)CO1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8758881092071533
SCHVUKKYXJNXDK-UHFFFAOYSA-N,SCHVUKKYXJNXDK,COc1ccc(CNC(=S)Nc2ccccc2C)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
SCLTWTGGSMDTAB-UHFFFAOYSA-N,SCLTWTGGSMDTAB,O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1ccccn1,geom_drugs,True,batch7,1.0,3.832302536466159e-05,0.0078984731808304,0.1755909919738769
SCQGDCCLCYBHMY-UHFFFAOYSA-N,SCQGDCCLCYBHMY,Oc1ccccc1C1CC(c2cccs2)=NC(c2ccc(Cl)cc2)N1,geom_drugs,True,batch7,0.8073705434799194,0.0,0.0,0.814082682132721
SDMJHDVEKJYDPV-UHFFFAOYSA-N,SDMJHDVEKJYDPV,CC12COC3(C(=O)Nc4ccc(Cl)cc4)CC1CCC32C,geom_drugs,True,batch7,1.0,0.0,0.0,0.3207250535488128
SDPFOPRNKPFYNU-UHFFFAOYSA-N,SDPFOPRNKPFYNU,CCN1C(=O)CC(Sc2ccccc2N)C1=O,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.0
SDPOWQNMLJCAPY-UHFFFAOYSA-N,SDPOWQNMLJCAPY,Cn1nc(C(C)(C)C)c(NC(=O)c2ccc(F)cc2)c1C(C)(C)C,geom_drugs,True,batch7,0.7964256405830383,0.0,0.0,0.2220168858766555
SDXFOQMATMIMKO-UHFFFAOYSA-N,SDXFOQMATMIMKO,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,1.0,0.0034277155064046,0.0107286646962165,0.4060198962688446
SEEUCERYJBLJFG-UHFFFAOYSA-N,SEEUCERYJBLJFG,CCCC(=O)NNc1c2ccccc2nc2ccccc12,geom_drugs,True,batch7,0.5763565301895142,0.0,0.0,0.0
SEFCEASXEICLCA-UHFFFAOYSA-N,SEFCEASXEICLCA,CC(C)(C)c1csc(NC(=O)CCc2ccccc2)n1,geom_drugs,True,batch7,0.7757669687271118,0.0,0.0,0.1851879358291626
SEFDIVJNWDBRMI-UHFFFAOYSA-N,SEFDIVJNWDBRMI,CCc1sc(C(=O)NC2CCN(C)CC2)cc1Br,geom_drugs,True,batch7,0.94516521692276,0.1357327699661255,0.1367343664169311,0.9102168679237366
SEMLVZRNPBKHTM-UHFFFAOYSA-O,SEMLVZRNPBKHTM,CN(C)c1ccc(C[NH2+]CC2CCCO2)cc1,geom_drugs,True,batch7,1.0,0.1390760838985443,0.1446044594049453,0.473375141620636
SETKJHJVXCHLJU-UHFFFAOYSA-N,SETKJHJVXCHLJU,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3876665234565735
SFFXPMCEHSIZSP-UHFFFAOYSA-O,SFFXPMCEHSIZSP,CCC(CC)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1,geom_drugs,True,batch7,1.0,0.0914729386568069,0.10492854565382,0.471918523311615
SFHZTRWOSXQCHP-ACCUITESSA-N,SFHZTRWOSXQCHP,O=S(=O)(/C=C/c1ccccc1)N1CCc2ccccc2C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
SFOVDSLXFUGAIV-UHFFFAOYSA-O,SFOVDSLXFUGAIV,Fc1ccc(Cn2c(NC3CC[NH2+]CC3)nc3ccccc32)cc1,geom_drugs,True,batch7,0.8961308598518372,1.079003959603142e-05,0.1503625810146331,0.4851072132587433
SFWJGPYRSHHELS-UHFFFAOYSA-N,SFWJGPYRSHHELS,CCC(CO)Nc1nc2ccc(Cl)cc2c2ccccc12,geom_drugs,True,batch7,0.6501182317733765,0.0,0.0,0.7576943039894104
SGBSGZQMCOTMLS-UHFFFAOYSA-O,SGBSGZQMCOTMLS,C[NH+](C)CC1CCCCC1OC(=O)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,0.8689863085746765,0.0080580720677971,0.0815708637237548,0.1319988071918487
SGDQPSJNELHSAJ-UHFFFAOYSA-N,SGDQPSJNELHSAJ,COc1ccc2nc(C)cc(NCc3cccc(C(F)(F)F)c3)c2c1,geom_drugs,True,batch7,1.0,0.0344905257225036,0.0713138580322265,0.0
SGEBYYDHCQAOPO-UHFFFAOYSA-N,SGEBYYDHCQAOPO,Brc1ccccc1OCCCCN1CCCCC1,geom_drugs,True,batch7,1.0,0.0960957705974578,0.1276550740003585,0.6907494068145752
SHBPNHZFBOZWQG-UHFFFAOYSA-N,SHBPNHZFBOZWQG,COCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,geom_drugs,True,batch7,1.0,0.0,0.0,0.1403748989105224
SHFLYPPECXRCFO-UHFFFAOYSA-N,SHFLYPPECXRCFO,CCCCCCCC[N+](C)(C)Cc1ccccc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
SHGIGPIKMQRINA-UHFFFAOYSA-N,SHGIGPIKMQRINA,CCc1cc2cccc(C)c2nc1SCC(=O)NC1CCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2583032548427582
SHNQEHSIAUYKKI-UHFFFAOYSA-N,SHNQEHSIAUYKKI,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,geom_drugs,True,batch7,0.8227894902229309,0.0,0.0,0.5465153455734253
SHOLLWAGMFQDPW-UHFFFAOYSA-N,SHOLLWAGMFQDPW,O=S(=O)(Nc1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch7,0.6201061010360718,0.0009707693825475,0.0116331595927476,0.5658504366874695
SHPIPEIGMKCMEE-UHFFFAOYSA-N,SHPIPEIGMKCMEE,CC(C)C(NC(=S)Nc1ccccc1)C(=O)O,geom_drugs,True,batch7,0.8235852122306824,0.0,0.0,0.0
SHSOXQRMZLFSHA-UHFFFAOYSA-N,SHSOXQRMZLFSHA,CC12COC3(C(=O)Nc4ccc5ccccc5c4)CC1CCC32C,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.2958414554595947
SHZKQBHERIJWAO-AATRIKPKSA-M,SHZKQBHERIJWAO,O=C([O-])/C=C/c1ccc(Cn2ccnc2)cc1,geom_drugs,True,batch7,1.0,0.0234428606927394,0.1920399218797683,0.0
SIGDMDPKDYWZES-UHFFFAOYSA-N,SIGDMDPKDYWZES,Cc1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1C,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.24257493019104
SIOCWTZRIYXTEE-UHFFFAOYSA-N,SIOCWTZRIYXTEE,O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
SJDSREVWUIZJFT-UHFFFAOYSA-N,SJDSREVWUIZJFT,Cc1cc(C)n(CCNC(=O)c2ccco2)n1,geom_drugs,True,batch7,0.8017104268074036,0.0,0.0,0.155009850859642
SJRSJUWOLAGGDE-UHFFFAOYSA-N,SJRSJUWOLAGGDE,Nc1[nH]ncc1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,0.8154478669166565,0.0030334510374814,0.0112990345805883,0.5091790556907654
SJWAPEPYDDDXQX-UHFFFAOYSA-N,SJWAPEPYDDDXQX,Cn1c(CNC2CCCCC2)c(C#N)c2ccccc21,geom_drugs,True,batch7,1.0,0.05532181635499,0.1352026611566543,0.0
SKDLDQTXYBOMRY-UHFFFAOYSA-N,SKDLDQTXYBOMRY,O=C(O)c1ccccc1NC(=O)N1CCOCC1,geom_drugs,True,batch7,1.0,0.0182738676667213,0.042969387024641,0.0131008196622133
SKHOVVFIOSPMED-UHFFFAOYSA-N,SKHOVVFIOSPMED,Cc1cc(S(=O)(=O)NCc2ccco2)c(C)s1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.7209947109222412
SKJLZHXVXSIVQB-UHFFFAOYSA-N,SKJLZHXVXSIVQB,COc1ccc(OC)c(CN2CCCC(CO)C2)c1,geom_drugs,True,batch7,1.0,0.1264762133359909,0.1264767199754715,0.7414359450340271
SKNGXLGGFGGGLV-FLIBITNWSA-N,SKNGXLGGFGGGLV,CCCOc1ccccc1/C=C1\SC(N)=NC1=O,geom_drugs,True,batch7,0.5682191252708435,0.0,0.0,0.0
SKOZISBWYGFPBI-UHFFFAOYSA-N,SKOZISBWYGFPBI,CCOC(=O)C(C)C1(O)c2ccccc2-c2ncccc21,geom_drugs,True,batch7,0.676061749458313,0.0459743700921535,0.0467557497322559,0.5872729420661926
SKQZJRQMKZPVSO-UHFFFAOYSA-N,SKQZJRQMKZPVSO,CCCCc1ccc(NC(=O)C(C)CC)cc1,geom_drugs,True,batch7,1.0,0.0,0.0,0.2480342835187912
SKWGQFBECBXINL-UHFFFAOYSA-N,SKWGQFBECBXINL,O=C(Nc1ccccc1)N1CC=C(c2ccccc2)CC1,geom_drugs,True,batch7,1.0,0.003672860795632,0.0427461303770542,0.1000530049204826
SLXQPIUJPNUZIZ-UHFFFAOYSA-N,SLXQPIUJPNUZIZ,Cn1c(=O)n(C)c2cc(NS(C)(=O)=O)ccc21,geom_drugs,True,batch7,0.6719930768013,0.0091271391138434,0.0452965535223484,0.5785325169563293
SMCUMUSHPASMPO-UHFFFAOYSA-N,SMCUMUSHPASMPO,CCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch7,1.0,0.0007104514515958,0.164794236421585,0.1760963648557663
SMGCEESFVIROLP-UHFFFAOYSA-N,SMGCEESFVIROLP,COc1ccc(NC(=S)NCc2cccn2C)cc1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.0
SMHFINNGHBJTOC-UHFFFAOYSA-N,SMHFINNGHBJTOC,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(F)cc1,geom_drugs,True,batch7,0.7445386648178101,0.0,0.0,0.3627143502235412
SMIRZCVDEZXUJV-UHFFFAOYSA-N,SMIRZCVDEZXUJV,O=C(c1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4435299634933471
SMSPZZFACKLMBP-UHFFFAOYSA-N,SMSPZZFACKLMBP,CC(=O)c1ccc(NC(=S)N2CC(C)CC(C)C2)cc1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.2097373604774475
SMSXKIWDXMLHJU-UHFFFAOYSA-O,SMSXKIWDXMLHJU,O=C(C[NH2+]CC1CCCO1)N1CCCCCC1,geom_drugs,True,batch7,1.0,0.0846669673919677,0.1466799229383468,0.3554519116878509
SMWMWPMXBMSTCX-XNTDXEJSSA-N,SMWMWPMXBMSTCX,C(=N\Nc1nc2ccccc2[nH]1)/C1CCCCC1,geom_drugs,True,batch7,0.9014156460762024,0.0,0.0,0.1584544479846954
SNHRATKOAXSECW-UHFFFAOYSA-N,SNHRATKOAXSECW,COc1ccccc1C(=O)NC(C)c1cccc2ccccc12,geom_drugs,True,batch7,1.0,0.0,0.0,0.3099736869335174
SNTBZWHAVYFUDL-UHFFFAOYSA-N,SNTBZWHAVYFUDL,S=C(NCCc1ccccn1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.0
SOBDWVFMGUCUET-UHFFFAOYSA-N,SOBDWVFMGUCUET,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CSC3)cc1,geom_drugs,True,batch7,0.7716982960700989,0.0,0.0,0.0
SOBXSVJYSCXYCW-UHFFFAOYSA-N,SOBXSVJYSCXYCW,O=C(Nc1ccc2c(c1)OCCO2)N1CCOCC1,geom_drugs,True,batch7,0.8454599976539612,0.014340060763061,0.0431048311293125,0.3274120688438415
SOMVCSGFSWAGIK-UHFFFAOYSA-N,SOMVCSGFSWAGIK,CC(C)OC(=O)CSc1nc2ncccc2[nH]1,geom_drugs,True,batch7,0.8973469734191895,0.0124320946633815,0.0445368252694606,0.8425770401954651
SOVQWXJPIKYQRY-UHFFFAOYSA-N,SOVQWXJPIKYQRY,O=C(NCc1ccco1)C1Cc2cc(Cl)ccc2O1,geom_drugs,True,batch7,0.9929835200309752,0.0,0.0,0.812821626663208
SOXJSLQLODCEKC-UHFFFAOYSA-N,SOXJSLQLODCEKC,CCN1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1,geom_drugs,True,batch7,1.0,0.1126942560076713,0.1328645199537277,0.6332108378410339
SPHIBLLFMHSHCM-UHFFFAOYSA-N,SPHIBLLFMHSHCM,O=C(Nc1ccc(F)cc1F)NC1CCCCCCC1,geom_drugs,True,batch7,1.0,0.0347395874559879,0.043173998594284,0.3942548334598541
SPHISTHYEUHNGE-UHFFFAOYSA-O,SPHISTHYEUHNGE,Cc1cc(C)c(NC(=O)C(C)[NH+]2CCCCCC2)c(C)c1,geom_drugs,True,batch7,1.0,0.0285629574209451,0.1002353131771087,0.2130791544914245
SPONSQCCSGXLFS-UHFFFAOYSA-N,SPONSQCCSGXLFS,OC1(c2cn(Cc3ccccc3)nn2)CCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.0568353347480297
SPQJEAQWLSRWDJ-UHFFFAOYSA-N,SPQJEAQWLSRWDJ,O=C(COC(=O)c1ccco1)NC1CCCC1,geom_drugs,True,batch7,0.7198113203048706,0.0279196072369813,0.0467070788145065,0.3606144189834595
SPXPXFQAOMQIDA-UHFFFAOYSA-N,SPXPXFQAOMQIDA,CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,geom_drugs,True,batch7,1.0,0.0213159807026386,0.1368637979030609,0.2592715620994568
SQKMEGJOMVTRDE-UHFFFAOYSA-N,SQKMEGJOMVTRDE,O=C(NC1c2ccccc2-c2ccccc21)C(c1ccccc1)C1CCCC1,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.3873943984508514
SQKUATVLPMTXAZ-MDZDMXLPSA-N,SQKUATVLPMTXAZ,O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O,geom_drugs,True,batch7,0.9808375239372252,0.0,0.0,0.0
SQLLDJRHHYJLEY-UHFFFAOYSA-N,SQLLDJRHHYJLEY,Cc1occc1C(=O)N1N=C(C2CC2)CC1(O)C(F)(F)F,geom_drugs,True,batch7,0.5722878575325012,0.0018453326774761,0.0075198207050561,0.4302206337451935
SQTJRHRZARGCIW-UHFFFAOYSA-N,SQTJRHRZARGCIW,Cc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1F,geom_drugs,True,batch7,0.8701874017715454,0.0,0.0,0.509763240814209
SRBBCQOOXRLZOZ-UHFFFAOYSA-N,SRBBCQOOXRLZOZ,Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch7,0.94516521692276,0.1002674028277397,0.1087348237633705,0.5317490100860596
SRCJEGCCEVROGN-UHFFFAOYSA-N,SRCJEGCCEVROGN,O=C1CCCCC1C(Nc1ccc(Br)cc1)c1ccccc1,geom_drugs,True,batch7,0.9484381675720216,0.0,0.0,0.5106287598609924
SRKRPTNWFYAYEA-UHFFFAOYSA-N,SRKRPTNWFYAYEA,CC1(c2cnc(Nc3ccccc3)s2)CCC(=O)O1,geom_drugs,True,batch7,0.7976417541503906,0.0274339299649,0.0430619269609451,0.5316159725189209
SRNIBOREMJJMTQ-UHFFFAOYSA-N,SRNIBOREMJJMTQ,CCc1ccccc1NC1=NCC(=O)N1Cc1ccccc1,geom_drugs,True,batch7,0.94516521692276,0.0430239476263523,0.0474114306271076,0.6470962762832642
SRUIOULEHXLTML-UHFFFAOYSA-N,SRUIOULEHXLTML,S=C(NC1CCCC1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.3924597203731537
SSKDEIZZNPPARC-UHFFFAOYSA-N,SSKDEIZZNPPARC,CC1CN(Cc2cc(=O)n3ccsc3n2)CC(C)O1,geom_drugs,True,batch7,0.7716982960700989,0.0197144765406847,0.1443564742803573,0.0
SSXFPDBNPYQTFC-UHFFFAOYSA-N,SSXFPDBNPYQTFC,COc1cccc(C(=O)NCc2cccnc2)c1,geom_drugs,True,batch7,1.0,0.0,0.0,0.8040688037872314
SSZUXSUXHQNEHY-UHFFFAOYSA-N,SSZUXSUXHQNEHY,CC(C)C(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,0.59416264295578,0.0,0.0,0.5790787935256958
STHGCKNDYONHDG-UHFFFAOYSA-N,STHGCKNDYONHDG,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCCCC1,geom_drugs,True,batch7,1.0,0.0,0.0,0.1174716353416442
STHGYDPUKPWQSD-UHFFFAOYSA-N,STHGYDPUKPWQSD,CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch7,0.7020052075386047,0.0,0.0,0.0
STIXZQAZUSMSDC-UHFFFAOYSA-N,STIXZQAZUSMSDC,Cc1ccc(S(=O)(=O)CNC(=S)c2cccc(Cl)c2)cc1,geom_drugs,True,batch7,0.7457547783851624,0.0,0.0,0.5328220725059509
STXIAJUYLTWFBE-UHFFFAOYSA-N,STXIAJUYLTWFBE,Cc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch7,0.9970521926879884,0.0549436919391155,0.1523190438747406,0.5966171026229858
STZLWLMGZJVHBR-UHFFFAOYSA-N,STZLWLMGZJVHBR,COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1,geom_drugs,True,batch7,0.7935730814933777,0.0,0.0,0.3975446224212646
SUFXJBNUNOXVJT-UHFFFAOYSA-N,SUFXJBNUNOXVJT,Cc1cc(C(F)F)nn1CC(=O)NCc1ccco1,geom_drugs,True,batch7,1.0,0.0,0.0,0.7613240480422974
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SUJPOGCFLVSXOZ-UHFFFAOYSA-N,SUJPOGCFLVSXOZ,O=C(NNC(=O)c1cccs1)c1ccc(Br)o1,geom_drugs,True,batch7,0.6938678622245789,0.0162813421338796,0.045419905334711,0.1917581856250763
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VKLFGURXWYLPLV-UHFFFAOYSA-N,VKLFGURXWYLPLV,CCCCN1CNC(=S)N(CCc2ccccc2)C1,geom_drugs,True,batch7,1.0,0.0,0.0,0.4075955748558044
VKQBPAJYCHJXTQ-UHFFFAOYSA-N,VKQBPAJYCHJXTQ,CCCc1[nH]c2ccc(C(=O)OC)cc2c1CCC,geom_drugs,True,batch7,0.8195165395736694,0.022189162671566,0.0468358024954795,0.582073450088501
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VMFXKDUYPXWSBV-UHFFFAOYSA-N,VMFXKDUYPXWSBV,O=C(NCCO)c1cccc2c1C(=O)c1ccccc1-2,geom_drugs,True,batch7,0.5463443398475647,0.0,0.0,0.0
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VMNLISQDQZBLRN-UHFFFAOYSA-N,VMNLISQDQZBLRN,O=S(NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.0
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VQFKIRJITLXYLW-UHFFFAOYSA-N,VQFKIRJITLXYLW,O=C(Nc1ccccc1C(F)(F)F)c1ccc2nccnc2c1,geom_drugs,True,batch7,0.7935730814933777,1.2622146641660947e-05,0.0116250850260257,0.0
VQLPLYSROCPWFF-ROUUACIJSA-O,VQLPLYSROCPWFF,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1[NH+]1CCCC1,geom_drugs,True,batch7,1.0,0.0174308568239212,0.0840157493948936,0.1061741635203361
VQMRLAJDOCNGFY-UHFFFAOYSA-N,VQMRLAJDOCNGFY,CC(=O)Nc1ccc(SCc2csc(C)n2)cc1,geom_drugs,True,batch7,0.9192217588424684,0.0,0.0,0.0326920896768569
VQNWAVUXHMIYNU-UHFFFAOYSA-N,VQNWAVUXHMIYNU,O=[N+]([O-])C(=C1SCCS1)C(=C(Cl)Cl)N1CCCCC1,geom_drugs,True,batch7,0.47258260846138,0.050275444984436,0.0527032129466533,0.5643438696861267
VQRXWVSTJJAXRS-UHFFFAOYSA-O,VQRXWVSTJJAXRS,O=C(CC[NH+]1CCCCCC1)Nc1ccccc1F,geom_drugs,True,batch7,1.0,0.1112801656126976,0.142496109008789,0.8255171775817871
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VQUIIXAHUNFXAE-VQHVLOKHSA-N,VQUIIXAHUNFXAE,O=C(/C=C/c1ccc(Br)o1)NCc1ccccc1,geom_drugs,True,batch7,0.9711086750030518,0.0,0.0,0.6585904359817505
VRXPJXZDBZKKFD-UHFFFAOYSA-N,VRXPJXZDBZKKFD,COc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1,geom_drugs,True,batch7,0.795209527015686,0.0,0.0,0.2909435033798218
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VSMKZISBNNCEER-UHFFFAOYSA-N,VSMKZISBNNCEER,Cc1ccc(NC(=O)Nc2cnccn2)cc1C,geom_drugs,True,batch7,0.8973469734191895,0.0112222544848918,0.0437704138457775,0.0
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VUQZOWHNVAUKOW-UHFFFAOYSA-N,VUQZOWHNVAUKOW,CCc1cccc(CC)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,geom_drugs,True,batch7,1.0,0.0,0.0,0.3856847882270813
VUXDARVRKCNAKL-UHFFFAOYSA-N,VUXDARVRKCNAKL,O=C(O)C1Cc2[nH]cnc2C(c2ccc(F)cc2)N1,geom_drugs,True,batch7,0.7704821825027466,0.0463213585317134,0.1550935357809066,0.2373809218406677
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VVEOQWBBOXOFSL-UHFFFAOYSA-N,VVEOQWBBOXOFSL,CCC(CC)NC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch7,0.8454599976539612,0.0,0.0,0.2440008223056793
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VVKJMSMGFQPNRS-UHFFFAOYSA-N,VVKJMSMGFQPNRS,CCc1cc(=O)[nH]c(SCCc2ccccc2)n1,geom_drugs,True,batch7,0.8973469734191895,0.0,0.0,0.4440914690494537
VVPGDYGBBPJWFP-UHFFFAOYSA-N,VVPGDYGBBPJWFP,CC(=O)c1cccc(NC(=O)Oc2ccccc2)c1,geom_drugs,True,batch7,0.9192217588424684,0.0216548424214124,0.0453348420560359,0.0
VVQZMWXNTUVBQK-OAQYLSRUSA-N,VVQZMWXNTUVBQK,c1ccc2c(C[C@@H]3CNCCN3CC3CCCCC3)cccc2c1,geom_drugs,True,batch7,1.0,0.0662068948149681,0.1103277951478958,0.4547160267829895
VVTAECLNQBMYGB-NTEUORMPSA-N,VVTAECLNQBMYGB,Cc1ccsc1/C=N/NC(=O)Nc1ccccc1,geom_drugs,True,batch7,0.6719930768013,0.0436632931232452,0.0440431535243988,0.7984921336174011
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VWITXTZJFIPZQI-UHFFFAOYSA-N,VWITXTZJFIPZQI,Cc1ccc(NC(=S)N2CCCC(c3nc4ccc(C)cc4[nH]3)C2)c(C)c1,geom_drugs,True,batch7,0.94516521692276,0.0,0.0,0.0
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BAVNRKXIGOPEMT-UHFFFAOYSA-N,BAVNRKXIGOPEMT,CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12,geom_drugs,True,batch6,1.0,0.038399863988161,0.1208456084132194,0.0
BBBXVELXIKZMIJ-UHFFFAOYSA-N,BBBXVELXIKZMIJ,CCCCN1CNC(=S)N(Cc2ccccc2)C1,geom_drugs,True,batch6,1.0,0.0,0.0,0.813605010509491
BBELYNPZGVDRGS-UHFFFAOYSA-N,BBELYNPZGVDRGS,COc1ccc(Cl)cc1NC(=S)NCc1cccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.9596033096313475
BBRFGXSLGJVBCQ-UHFFFAOYSA-N,BBRFGXSLGJVBCQ,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)o1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3392325937747955
BBTAQBRIONVENJ-UHFFFAOYSA-N,BBTAQBRIONVENJ,Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCCCC1,geom_drugs,True,batch6,1.0,0.0566609092056751,0.0567279905080795,0.5326948761940002
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BCFQNBKACBVJKN-PTNGSMBKSA-N,BCFQNBKACBVJKN,Cc1ccc(N/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1C,geom_drugs,True,batch6,1.0,0.0875525921583175,0.1696421802043914,0.3674637675285339
BCUSJEBDSGZLBB-UHFFFAOYSA-O,BCUSJEBDSGZLBB,CC(C)CCOc1ccc(Cl)cc1C[NH+]1CCOCC1,geom_drugs,True,batch6,0.8592575192451477,0.0218419581651687,0.1408432275056839,0.0
BCXCYJYIXVGFHV-UHFFFAOYSA-N,BCXCYJYIXVGFHV,Cc1cccc(C)c1N=C1NN=C(c2ccccc2F)CS1,geom_drugs,True,batch6,0.991767406463623,0.0,0.0,0.2764314115047455
BDAILSJWZNDPDW-UHFFFAOYSA-N,BDAILSJWZNDPDW,CP(=O)(Nc1ccccc1Br)Oc1ccccc1,geom_drugs,True,batch6,1.0,0.0097209736704826,0.0287890769541263,0.1939899027347564
BDMVHGMRSAYPSC-UHFFFAOYSA-N,BDMVHGMRSAYPSC,CC(C(=O)O)n1c2ccccc2c2cn[nH]c(=O)c21,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.2273881584405899
BDQHXFXNYXMSEV-CXUHLZMHSA-N,BDQHXFXNYXMSEV,O=C(N/N=C/c1cccc(Cl)c1)C1CC12CCC2,geom_drugs,True,batch6,0.7336087822914124,0.0,0.0,0.2317098677158355
BDVRMGYEEWZCGX-UHFFFAOYSA-N,BDVRMGYEEWZCGX,O=C1C(=O)N(CCN2CCCCC2)c2ccccc21,geom_drugs,True,batch6,1.0,0.0353645719587802,0.0897387564182281,0.0
BDZXBWOFMCKTQQ-UHFFFAOYSA-N,BDZXBWOFMCKTQQ,CC(C)C(C(=O)NC1=NCCS1)c1ccc(Cl)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.2791752219200134
BEFZNVFOTZTUBB-UHFFFAOYSA-N,BEFZNVFOTZTUBB,O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Cl)cn1,geom_drugs,True,batch6,0.7814270853996277,0.0205432418733835,0.0434492602944374,0.0
BENCJXKELSLPQJ-UHFFFAOYSA-N,BENCJXKELSLPQJ,COc1cc(CN2CCc3ccccc3C2)ccc1O,geom_drugs,True,batch6,1.0,0.0895550549030304,0.1415812373161316,0.7952595353126526
BEQAVYITPMEFII-UHFFFAOYSA-N,BEQAVYITPMEFII,CCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.2285484224557876
BERIITZPKWMYDS-UHFFFAOYSA-N,BERIITZPKWMYDS,NNC(=O)C1CC1(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4450267553329468
BEUCYVUIGMGKAR-UHFFFAOYSA-N,BEUCYVUIGMGKAR,Cc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5081757307052612
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BFBZXQKOVACZLB-IPBDZQFASA-N,BFBZXQKOVACZLB,C/C(=N\Nc1nccnc1Cl)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch6,0.7076653242111206,0.0,0.0,0.0
BFHQDOYRHNRBTO-UHFFFAOYSA-N,BFHQDOYRHNRBTO,O=C(NCc1cn2ccsc2n1)c1c(F)cccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
BFHXLQVZAIKRKR-UHFFFAOYSA-N,BFHXLQVZAIKRKR,Cc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,geom_drugs,True,batch6,0.5463443398475647,0.0,0.0,0.5718832612037659
BFNBLCZGDVKVHS-UHFFFAOYSA-N,BFNBLCZGDVKVHS,CCC1(C)N=C(N)Nc2nc3cc(C)c(C)cc3n21,geom_drugs,True,batch6,1.0,0.0,0.0,0.2935132682323456
BFNCJMURTMZBTE-UHFFFAOYSA-O,BFNCJMURTMZBTE,CCc1cccc(N(C)C(=N)[NH2+]c2cccc3ccccc23)c1,geom_drugs,True,batch6,1.0,0.0209686607122421,0.0448238849639892,0.0
BFPBORWTUDOVTL-UHFFFAOYSA-N,BFPBORWTUDOVTL,O=C(Nc1cccc(C(F)(F)F)c1)c1scc2c1OCCO2,geom_drugs,True,batch6,0.9151530861854552,0.0025657410733401,0.0127822449430823,0.5652757287025452
BFRORTFUASZFMC-UHFFFAOYSA-N,BFRORTFUASZFMC,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCCCC1,geom_drugs,True,batch6,0.7461751699447632,0.0093209613114595,0.0319614075124263,0.0
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BFZHCUBIASXHPK-QJSKAATBSA-N,BFZHCUBIASXHPK,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,geom_drugs,True,batch6,1.0,0.0,0.0,0.2286185175180435
BGACHBUKILWTGD-UHFFFAOYSA-N,BGACHBUKILWTGD,CC1CCCCN1C(=S)NCCc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6438140273094177
BGGICLDHEUSDFV-UHFFFAOYSA-N,BGGICLDHEUSDFV,CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch6,0.6979365348815918,0.0,0.0,0.5877363681793213
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BGOIPOYQWLDBBM-UHFFFAOYSA-N,BGOIPOYQWLDBBM,CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1,geom_drugs,True,batch6,0.7445386648178101,3.280657256254926e-05,0.126683160662651,0.0286602899432182
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BHDLHPHYDLRPIX-UHFFFAOYSA-N,BHDLHPHYDLRPIX,CNC(=O)c1ccccc1Sc1ccccc1CO,geom_drugs,True,batch6,0.5722878575325012,0.0,0.0,0.6193498373031616
BHMMHAMGYBMOKV-UHFFFAOYSA-N,BHMMHAMGYBMOKV,CSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0567517392337322
BHWBHFOCUIYOJA-UHFFFAOYSA-N,BHWBHFOCUIYOJA,CCc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch6,1.0,0.0196004547178745,0.1523887515068054,0.2022151798009872
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BIPZSUYDPTWOKD-UHFFFAOYSA-N,BIPZSUYDPTWOKD,CCOc1ccc(Cl)cc1CSc1ncn[nH]1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
BJCGXNZUJBMUEO-UHFFFAOYSA-N,BJCGXNZUJBMUEO,O=C(c1ccc(F)cc1F)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,1.0,0.0147734051570296,0.1393495351076126,0.0
BJIPKHQHNGQZRO-UHFFFAOYSA-N,BJIPKHQHNGQZRO,Cc1cc(C)cc(NS(=O)(=O)Cc2ccccc2)c1,geom_drugs,True,batch6,0.949233889579773,0.0,0.0,0.1445222795009613
BJQCXMDGBVLZMH-UHFFFAOYSA-N,BJQCXMDGBVLZMH,CN(C)CCNC(=O)c1ccccc1-c1ccccc1,geom_drugs,True,batch6,0.6460495591163635,0.1203594133257865,0.1386636048555374,0.8436446785926819
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BLKVWKSXSUBHHH-MRXNPFEDSA-N,BLKVWKSXSUBHHH,O=C1C2CCN(CC2)[C@@H]1Cc1ccc2ccccc2c1O,geom_drugs,True,batch6,1.0,0.0318817198276519,0.145320177078247,0.0328204520046711
BLMRMKCFJPMZCL-UHFFFAOYSA-N,BLMRMKCFJPMZCL,O=C(NN=C1CCCCCCC1)c1ccccn1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3625635504722595
BLMUFIFQVQXQOY-UHFFFAOYSA-N,BLMUFIFQVQXQOY,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(F)cccc1F,geom_drugs,True,batch6,1.0,0.0,0.0,0.1726696193218231
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BLVXKIHPFDSIPN-UHFFFAOYSA-N,BLVXKIHPFDSIPN,Brc1cccc(-c2nnc3sc(CN4CCCCC4)cn23)c1,geom_drugs,True,batch6,1.0,0.0623342357575893,0.1247728392481803,0.1815927475690841
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BMEGZTNRPRGQRW-UHFFFAOYSA-N,BMEGZTNRPRGQRW,Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1cccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
BMOLLHLIWBSAMF-NTUHNPAUSA-N,BMOLLHLIWBSAMF,O=C(N/N=C/c1ccoc1)c1ccccc1O,geom_drugs,True,batch6,0.86733478307724,0.0,0.0,0.5313001275062561
BNCBHEVASLYXPH-UHFFFAOYSA-N,BNCBHEVASLYXPH,CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.1905636936426162
BNDUSXZNAHWOMA-UHFFFAOYSA-N,BNDUSXZNAHWOMA,O=C(CCCc1ccccc1)Nc1ccccn1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7580364346504211
BNFHUDLXTLRZHV-UHFFFAOYSA-N,BNFHUDLXTLRZHV,COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.2040845602750778
BNGAUTQLTJQKGF-UHFFFAOYSA-N,BNGAUTQLTJQKGF,CC(SC(=S)N1CCCC1)C(=O)c1cc(Br)ccc1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.6286987662315369
BNGIWWUISGXOEW-UHFFFAOYSA-N,BNGIWWUISGXOEW,N#CCC(=N)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2851431965827942
BNOBHWIWLGFTBK-UHFFFAOYSA-N,BNOBHWIWLGFTBK,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1,geom_drugs,True,batch6,1.0,0.0,0.0,0.23012275993824
BNOCMOBNZBUGRY-UHFFFAOYSA-N,BNOCMOBNZBUGRY,O=C1C=C(Nc2ccccc2O)c2ccccc2C1=O,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.0051670889370143
BNOVVLKMQVAXRB-UHFFFAOYSA-N,BNOVVLKMQVAXRB,CC(C)(C)C(=O)Nc1ccc(-c2cnco2)cc1,geom_drugs,True,batch6,0.86733478307724,0.0,0.0,0.6794791221618652
BOECBBJDMCTSAU-UHFFFAOYSA-N,BOECBBJDMCTSAU,Cc1ccc(F)c(NC(=O)CCc2ccccc2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
BOHJXWIKYKVKNM-UHFFFAOYSA-N,BOHJXWIKYKVKNM,N#CNC(=Nc1cccc(F)c1)SCc1ccccc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.2244994789361953
BOLXGLMVGBTRSI-UHFFFAOYSA-N,BOLXGLMVGBTRSI,O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Br)cc1,geom_drugs,True,batch6,0.7230842709541321,0.0,0.0,0.0
BOMHESKRRZZQFW-UHFFFAOYSA-N,BOMHESKRRZZQFW,COc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OC,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.7835763096809387
BONOUDQPFOSBEM-UHFFFAOYSA-N,BONOUDQPFOSBEM,Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.558630108833313
BOPZIFGDYDKFKQ-UHFFFAOYSA-N,BOPZIFGDYDKFKQ,Cc1nn2c(N3CCN(C)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1,geom_drugs,True,batch6,0.8276538848876953,0.1154131665825843,0.1421546339988708,0.8613045811653137
BOSXHOFYMXHVPF-UHFFFAOYSA-N,BOSXHOFYMXHVPF,O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,0.7595522999763489,0.0,0.0,0.2538012862205505
BPAVCFHQKIHUDI-UHFFFAOYSA-N,BPAVCFHQKIHUDI,CC1=C(C#N)C(NC(=O)C2CC2)(C(F)(F)F)C(=O)N1,geom_drugs,True,batch6,0.6719930768013,0.0045645646750926,0.0084119094535708,0.554436981678009
BPCCIKVWHNBDAD-UHFFFAOYSA-N,BPCCIKVWHNBDAD,Cc1c(C(=O)CN2CCCC(C)(C)C2)c2ccccc2n1C,geom_drugs,True,batch6,1.0,0.04599055275321,0.0992995202541351,0.0
BPMAVTHRQBBTNZ-UHFFFAOYSA-N,BPMAVTHRQBBTNZ,CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CO1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.1801160722970962
BPNVXFXSRAXIHM-FNORWQNLSA-N,BPNVXFXSRAXIHM,COc1ccc(/C=C/C(=O)NC(C)C)cc1Br,geom_drugs,True,batch6,0.974381685256958,0.0,0.0,0.5078144073486328
BPPMZZJWWGRVAP-AQTBWJFISA-N,BPPMZZJWWGRVAP,Cc1ccc(C(=O)NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)cc1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.5070955753326416
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CBZLKJDOSMRWOF-UHFFFAOYSA-N,CBZLKJDOSMRWOF,Cc1ccc(C(O)(c2ccccc2)c2ccccc2C(C)N(C)C)c(C)c1,geom_drugs,True,batch6,0.9970521926879884,8.553853945159062e-07,0.115059033036232,0.0712404176592826
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CCYTVURPPVMWHN-UHFFFAOYSA-N,CCYTVURPPVMWHN,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCCC3)c(=O)c2c1,geom_drugs,True,batch6,1.0,0.0263541098684072,0.1125425621867179,0.3126109540462494
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CFIZFNDEKCMDNW-UHFFFAOYSA-N,CFIZFNDEKCMDNW,O=[n+]1cc(-c2ccc(Cl)cc2)n([O-])c2c1CCCCC2,geom_drugs,True,batch6,0.9808375239372252,0.0270464867353439,0.131199449300766,0.0694375187158584
CFXKSPCNUWAEBK-UHFFFAOYSA-N,CFXKSPCNUWAEBK,COc1ccccc1CCC(=O)Nc1nccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2338679581880569
CGAUTIFDHFGNAP-UHFFFAOYSA-N,CGAUTIFDHFGNAP,O=C(NCCCO)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.4691126644611358
CGBZZOXHTZXMNG-NXEZZACHSA-N,CGBZZOXHTZXMNG,CC(C)[C@H]1COC(NC2=N[C@@H](C(C)C)CO2)=N1,geom_drugs,True,batch6,0.9970521926879884,0.0470062382519245,0.0816246792674064,0.4068232178688049
CGCPHTXCNKUKRK-UHFFFAOYSA-O,CGCPHTXCNKUKRK,CN(C)CC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,geom_drugs,True,batch6,0.8454599976539612,0.013740736991167,0.1295183002948761,0.4019111692905426
CGIIECOSHYNCEC-UHFFFAOYSA-N,CGIIECOSHYNCEC,CC(C(N)=O)N1CC(c2ccccc2)CC1=O,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.0
CGUOOZDAHRSBJP-UHFFFAOYSA-N,CGUOOZDAHRSBJP,O=C(NC(=S)NCc1ccccc1)c1ccccc1F,geom_drugs,True,batch6,1.0,0.0,0.0,0.4433780312538147
CGVSQDRPHOCWHN-UHFFFAOYSA-N,CGVSQDRPHOCWHN,O=C(Nc1ccccc1N1CCCC1)c1ccc2ccccc2c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.331890732049942
CGXZQWUEHHMFGV-UHFFFAOYSA-N,CGXZQWUEHHMFGV,O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.33408123254776
CHCUJHHFWBQKSI-SFSYWFQMSA-N,CHCUJHHFWBQKSI,N=C1S/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0082375882193446
CHHFWTGIFLCCID-UHFFFAOYSA-N,CHHFWTGIFLCCID,COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4768765866756439
CHQVJNYCKRTYRO-UHFFFAOYSA-O,CHQVJNYCKRTYRO,Cc1ccc(NC(=O)CSC2=NCC[NH2+]2)cc1,geom_drugs,True,batch6,0.8714034557342529,0.0004987319698557,0.1283781081438064,0.0407883152365684
CIBWNMXBMMCBRR-UHFFFAOYSA-N,CIBWNMXBMMCBRR,O=C(CN1CCCCCCC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch6,0.92087322473526,0.0973748937249183,0.102233737707138,0.577565610408783
CIGNTVWYFSQQOZ-UHFFFAOYSA-N,CIGNTVWYFSQQOZ,CCc1ccccc1NC1=NCC(=O)N1C1CCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1520667523145675
CIJVRWOHLBHSJS-UHFFFAOYSA-N,CIJVRWOHLBHSJS,COc1ccccc1C(=O)Nc1cc(Cl)ccc1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.2613964974880218
CISBUWXBDNTNJV-UHFFFAOYSA-N,CISBUWXBDNTNJV,C=CCNC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,geom_drugs,True,batch6,0.598231315612793,0.0,0.0,0.2823868989944458
CJKNPZHEGPMBEY-UHFFFAOYSA-N,CJKNPZHEGPMBEY,CC(C)C(C(=O)NC1c2ccccc2-c2ccccc21)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.469752699136734
CJVSMQUQSJMRCR-UHFFFAOYSA-N,CJVSMQUQSJMRCR,CCC(Cc1ccccc1)NC(=O)C1CCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6036174297332764
CKZXIQSIKPUGGJ-UHFFFAOYSA-N,CKZXIQSIKPUGGJ,Cc1cccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)c1,geom_drugs,True,batch6,0.7976417541503906,0.0161949787288904,0.043552428483963,0.0
CLKQVGWEIQPDRP-UHFFFAOYSA-N,CLKQVGWEIQPDRP,S=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl,geom_drugs,True,batch6,0.9849061965942384,0.0,0.0,0.0
CLNSQWPZLVAXBW-UHFFFAOYSA-N,CLNSQWPZLVAXBW,C=CCn1c(C)cc(-c2csc(NCC)n2)c1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.1229698956012725
CLTSOMKKHQMWPA-UHFFFAOYSA-N,CLTSOMKKHQMWPA,O=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)OC2,geom_drugs,True,batch6,0.8454599976539612,0.0039765057153999,0.0493095256388187,0.476181298494339
CNAFGVZRDMPLSD-UHFFFAOYSA-O,CNAFGVZRDMPLSD,c1ccc(-c2nnc(C[NH+]3CCCCC3)o2)cc1,geom_drugs,True,batch6,1.0,0.0533719286322593,0.1432753652334213,0.0
CNPWIVIIZHULCN-UHFFFAOYSA-N,CNPWIVIIZHULCN,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,geom_drugs,True,batch6,0.94516521692276,0.0437981523573398,0.0449227318167686,0.3842088878154754
CNSVDEJTMAQHQU-UHFFFAOYSA-O,CNSVDEJTMAQHQU,Cc1oc(C(C)(C)C)c(C[NH+]2CCCC2)c1C(=O)O,geom_drugs,True,batch6,0.7457547783851624,0.0037827938795089,0.0651720762252807,0.262599378824234
COABYOWXAKKPPG-UHFFFAOYSA-N,COABYOWXAKKPPG,O=C1CCC([N+](=O)[O-])C(c2cc(Br)ccc2F)N1,geom_drugs,True,batch6,0.8223690986633301,0.0,0.0,0.0
COFGHNNNKUCSMV-UHFFFAOYSA-O,COFGHNNNKUCSMV,CC(=O)c1cccc([NH2+]c2c3c(nc4ccccc24)CCC3)c1,geom_drugs,True,batch6,0.8413913249969482,0.138307049870491,0.1730169057846069,0.3750779926776886
COHPYTDKVWIDFI-UHFFFAOYSA-N,COHPYTDKVWIDFI,O=C(N=C1SCC(=O)N1c1ccccc1Cl)c1ccco1,geom_drugs,True,batch6,0.520400881767273,0.0154057536274194,0.0720648691058158,0.2181539982557296
COKMUFVOIWKCCF-UHFFFAOYSA-N,COKMUFVOIWKCCF,COc1ccc(N=CC2=C(O)CCCC2=O)cc1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.588538408279419
CORCKTORTRFHJU-UHFFFAOYSA-N,CORCKTORTRFHJU,CC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch6,0.47258260846138,0.0006200403440743,0.0473126582801342,0.0157750137150287
COSUZGVXHAHASW-YOFOXZAVSA-N,COSUZGVXHAHASW,CN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1,geom_drugs,True,batch6,0.6501182317733765,0.0698409005999565,0.1105867549777031,0.803470253944397
COZZDQJATFYRJY-UHFFFAOYSA-N,COZZDQJATFYRJY,O=C1NCC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3,geom_drugs,True,batch6,0.6245951652526855,0.0108466669917106,0.0279461108148098,0.0
CPBZFJDFGZCRBW-UHFFFAOYSA-N,CPBZFJDFGZCRBW,CC(C)(C)OC(=O)N1CC2Cc3[nH]c(=O)ccc3C(C2)C1,geom_drugs,True,batch6,1.0,0.0276991929858922,0.0448813810944557,0.6024829745292664
CPKIBIQUFHPXTO-UHFFFAOYSA-N,CPKIBIQUFHPXTO,CC(C)(C)C(=O)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1993065029382705
CQEPVIPKKQLORK-UHFFFAOYSA-O,CQEPVIPKKQLORK,COc1ccc(OC)c(C(O)C2CCCC[NH2+]2)c1,geom_drugs,True,batch6,0.7716982960700989,0.0110530536621809,0.1447217464447021,0.0
CQHCKCAUPXMJRY-UHFFFAOYSA-N,CQHCKCAUPXMJRY,CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch6,0.6967204213142395,0.0041258004494011,0.0211705900728702,0.2124761790037155
CQRWZLUKOOUZNU-UHFFFAOYSA-N,CQRWZLUKOOUZNU,CCc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12,geom_drugs,True,batch6,1.0,0.0003973816928919,0.0107792252674698,0.4106152355670929
CQVZYGIOTLXFAC-UHFFFAOYSA-N,CQVZYGIOTLXFAC,O=C(NCC1CCCO1)c1csc2c1CCCCC2,geom_drugs,True,batch6,0.949233889579773,0.0,0.0,0.0
CQWZSNYSTWBBBY-UHFFFAOYSA-N,CQWZSNYSTWBBBY,COc1ccccc1NC(=S)NC(=O)C(C)(C)C,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.0
CRAQKAYFXPOZLG-UHFFFAOYSA-N,CRAQKAYFXPOZLG,CN(NC(=O)c1ccc(Cl)cc1)c1cccc(Cl)n1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3856650590896606
CRGGZROSUFGGFE-UHFFFAOYSA-N,CRGGZROSUFGGFE,CCN(CC)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch6,0.9014156460762024,0.0,0.0,0.1312866061925888
CRGIDNQOLXFIPN-UHFFFAOYSA-N,CRGIDNQOLXFIPN,CCc1ccc(NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.0
CRPFBRUEMUUONB-UHFFFAOYSA-N,CRPFBRUEMUUONB,O=C(O)c1ccc(Cl)c(NCc2cccnc2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7558758854866028
CRZCPGRJGKPAQX-UHFFFAOYSA-N,CRZCPGRJGKPAQX,CN1CCN(CCC(=O)Nc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.1302074790000915,0.1387635171413421,0.8212798833847046
CSAQGIFZPAFMLU-UHFFFAOYSA-N,CSAQGIFZPAFMLU,CN(CC1COc2ccccc2O1)C(=S)NC1CCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2780071496963501
CSDUVFDBGRUPGC-UHFFFAOYSA-O,CSDUVFDBGRUPGC,O=C(Cc1ccccc1)NCC[NH+]1CCCC1,geom_drugs,True,batch6,1.0,0.150383248925209,0.1548774987459182,0.5824165344238281
CSFHFTJVQBLDOH-UHFFFAOYSA-N,CSFHFTJVQBLDOH,CCn1c(NC(C)=O)c(-c2ccccc2Cl)c(=O)c2ccccc21,geom_drugs,True,batch6,0.5463443398475647,0.0,0.0,0.1586162447929382
CSJODOLFACJFGN-UHFFFAOYSA-N,CSJODOLFACJFGN,CCOc1cccc(C(=O)N2CCCN(C)CC2)c1,geom_drugs,True,batch6,1.0,0.097927987575531,0.1240536421537399,0.619391918182373
CSPSIXJFRVUISS-UHFFFAOYSA-N,CSPSIXJFRVUISS,COC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1,geom_drugs,True,batch6,0.7457547783851624,0.0228003952652215,0.0475229397416114,0.0
CSXNHCIQNHJCOC-UHFFFAOYSA-N,CSXNHCIQNHJCOC,O=C(c1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,geom_drugs,True,batch6,0.9929835200309752,0.0003911558014806,0.0104901921004056,0.5568646192550659
CSXVYXLMDSGRFU-UHFFFAOYSA-O,CSXVYXLMDSGRFU,Cc1ccc(C(c2nnnn2C(C)(C)C)[NH+]2CCC(C)CC2)cc1,geom_drugs,True,batch6,0.94516521692276,0.020610261708498,0.1371199786663055,0.066332422196865
CTEDKPDANDUHQL-UHFFFAOYSA-N,CTEDKPDANDUHQL,Cc1ccc2c(c1)c(=O)c1c3n2CCN(CC2CO2)C3CC1,geom_drugs,True,batch6,0.676061749458313,0.1430970579385757,0.1555636525154113,0.7227585911750793
CTILPMYYGZYYLB-UHFFFAOYSA-N,CTILPMYYGZYYLB,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1,geom_drugs,True,batch6,0.7676295638084412,0.0,0.0,0.173969492316246
CTJWWKKHMRXOJA-UHFFFAOYSA-N,CTJWWKKHMRXOJA,CC1CC2(CCCC2)NCc2cc([N+](=O)[O-])ccc21,geom_drugs,True,batch6,0.6679243445396423,0.0493612438440322,0.1373030841350555,0.4337259232997894
CTTWJVZHSDDQLF-UHFFFAOYSA-N,CTTWJVZHSDDQLF,Cn1ncc(Cl)c1C(=O)NCc1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
CTYRBXFLKOAZKS-UHFFFAOYSA-N,CTYRBXFLKOAZKS,Cc1cccc(CSc2nc3c(c(=O)[nH]2)CCCC3)c1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.3178143203258514
CUAGTOUAHRLTMT-UHFFFAOYSA-N,CUAGTOUAHRLTMT,O=C1NC(c2ccc(Br)cc2)Nc2sc3c(c21)CCC3,geom_drugs,True,batch6,1.0,0.0,0.0,0.273863285779953
CUEIPMSFHWBZPX-UHFFFAOYSA-N,CUEIPMSFHWBZPX,O=C(NN=C1C2CC3CC1CC(Cl)(C3)C2)c1cccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.785426139831543
CUEWKBIHPPSWBE-UHFFFAOYSA-N,CUEWKBIHPPSWBE,CC(Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch6,0.8199369311332703,0.0044308886863291,0.011295573785901,0.0
CUFUDAYBDHLABS-UHFFFAOYSA-N,CUFUDAYBDHLABS,N#Cc1ccsc1NC(=O)CN1CCOCC1,geom_drugs,True,batch6,0.8495286703109741,0.0,0.0,0.0
CVBQOUJWPVQKJI-UHFFFAOYSA-N,CVBQOUJWPVQKJI,CC(C)C(NCc1c(Cl)cccc1Cl)C(=O)O,geom_drugs,True,batch6,0.8373826742172241,0.1328135877847671,0.1345500200986862,0.6267677545547485
CVECZZNGKUMJKT-UHFFFAOYSA-N,CVECZZNGKUMJKT,CCn1cc(SCC(=O)NC2CCCC2)c2ccccc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.1176289618015289
CVFNOHMLDRZWSE-UHFFFAOYSA-N,CVFNOHMLDRZWSE,Cc1ccc(NC(=S)N2CCCCC2CO)cc1C,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.2567965388298034
CVJYVOXPTJLFNP-UHFFFAOYSA-N,CVJYVOXPTJLFNP,CC(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch6,0.676061749458313,0.0016454325523227,0.0124393794685602,0.5796158313751221
CVMPCTOEVSJRNO-UHFFFAOYSA-O,CVMPCTOEVSJRNO,C[NH+](C)CCCOC(=O)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch6,0.8276538848876953,0.0358444675803184,0.0811469852924346,0.612399160861969
CWIUDZUHMUXNST-UHFFFAOYSA-N,CWIUDZUHMUXNST,Cc1ccccc1NC1(C#N)C(=O)Nc2ccccc21,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.3356432616710663
CWMZMDOOYDVWFL-UHFFFAOYSA-N,CWMZMDOOYDVWFL,CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1cccs1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.1439042687416076
CWQNRHHRGFGKLT-UHFFFAOYSA-N,CWQNRHHRGFGKLT,O=C(O)CCN=C1CCCc2ccccc2N1,geom_drugs,True,batch6,0.7498234510421753,0.0513539500534534,0.1462128907442093,0.0
CWSDHOFYTBAOON-UHFFFAOYSA-N,CWSDHOFYTBAOON,CC(NC(=O)CN1CCc2ccccc21)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4587378799915313
CWTWGLJBSXMGNP-UHFFFAOYSA-N,CWTWGLJBSXMGNP,CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch6,1.0,0.0022455025464296,0.012146539054811,0.254218578338623
CWVUTLNSLUOPFE-ZCFHBRKKSA-N,CWVUTLNSLUOPFE,C[C@]12CCC(=O)CC1=CCC1C3CC=C(C#N)[C@@]3(C)CC[C@@]12O,geom_drugs,True,batch6,1.0,0.0,0.0,0.953888475894928
CXAFOZICRZHBTB-UHFFFAOYSA-N,CXAFOZICRZHBTB,Cc1occc1C(=O)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.3520836234092712
CXCAEQYXRJAKNT-UHFFFAOYSA-O,CXCAEQYXRJAKNT,O=C(OCC[NH+]1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.0259028635919094,0.0833264291286468,0.8084189891815186
CXKGXJLKQXSFTC-UHFFFAOYSA-N,CXKGXJLKQXSFTC,Cc1ccc(NC(=O)NN2CCOCC2)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0410959720611572,0.0435713864862918,0.433473140001297
CXNMRTSCFAKPIT-UHFFFAOYSA-N,CXNMRTSCFAKPIT,COc1cccc(C(=O)NCC2CCCO2)c1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.2601273953914642
CXOGSWRXPJHJQW-UHFFFAOYSA-N,CXOGSWRXPJHJQW,O=C1Nc2ccccc2OCc2c1cccc2[N+](=O)[O-],geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.6027427315711975
CYFQVLXICHVBRU-UHFFFAOYSA-O,CYFQVLXICHVBRU,Cc1ccc2c(c1)C(CC[NH3+])C(=O)N2Cc1ccccc1,geom_drugs,True,batch6,0.8714034557342529,0.1159685850143432,0.1594747453927993,0.6956261992454529
CYMDYUHOPAWQJF-UHFFFAOYSA-N,CYMDYUHOPAWQJF,O=C(NCc1ccccc1)c1ccccc1CO,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
CYOADUWVWUWXDC-UHFFFAOYSA-N,CYOADUWVWUWXDC,O=C(NCCC1CC1(Cl)Cl)Nc1ccccc1,geom_drugs,True,batch6,1.0,0.0272270329296588,0.0431380532681942,0.3315607905387878
CYVTYTNYTQOEDD-UHFFFAOYSA-N,CYVTYTNYTQOEDD,O=C(O)C1CCCN1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0189517401158809,0.0434557534754276,0.2838388085365295
CYYYFAGLDSAFSY-UHFFFAOYSA-N,CYYYFAGLDSAFSY,CN(C)CCCNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,1.0,0.019621554762125,0.0550038591027259,0.0384712815284729
CZENSNVEQFANGR-UHFFFAOYSA-N,CZENSNVEQFANGR,O=C1OCc2ccc(NC(=O)c3c(F)cccc3Cl)cc21,geom_drugs,True,batch6,1.0,0.00105420302134,0.0491315983235836,0.2910784482955932
CZHRRKKPZIBEFS-UHFFFAOYSA-N,CZHRRKKPZIBEFS,CCc1ccc(CC2(O)CC(C)N(C)CC2C)cc1,geom_drugs,True,batch6,1.0,0.0029182815924286,0.1217847317457199,0.1630046963691711
CZJHYMQGSVQPSR-UHFFFAOYSA-N,CZJHYMQGSVQPSR,O=C(C1CCCC1)N1CCCC(Nc2ccccc2)C1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
CZQSNPBCXGWFAZ-UHFFFAOYSA-N,CZQSNPBCXGWFAZ,CCCC(=O)Nc1nc2ccc(OC)cc2s1,geom_drugs,True,batch6,0.7935730814933777,0.0,0.0,0.0
CZQUDXHNBLSMGY-UHFFFAOYSA-N,CZQUDXHNBLSMGY,Cc1cc(NC(=O)Nc2ccc(F)cc2F)n(C)n1,geom_drugs,True,batch6,0.6241747736930847,0.0108752688392996,0.0440629422664642,0.0
CZTLMENWYKDRIV-UHFFFAOYSA-N,CZTLMENWYKDRIV,Cc1cc(Cl)ccc1NC(=S)NCCc1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5708528757095337
CZYCAJKACQJNAG-UHFFFAOYSA-N,CZYCAJKACQJNAG,Cc1ccccc1NC1=C(Cl)C(=O)OC1OC(C)C,geom_drugs,True,batch6,1.0,0.0111734149977564,0.0476303361356258,0.2318198531866073
DAAROKLZNHNIST-UHFFFAOYSA-N,DAAROKLZNHNIST,Cc1ccccc1Nc1ccc([N+](=O)[O-])cn1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4636947810649872
DACYRJAMGBYLIQ-NSHDSACASA-O,DACYRJAMGBYLIQ,Clc1cccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)c1,geom_drugs,True,batch6,0.7716982960700989,0.0364464744925498,0.1628364771604538,0.0
DAEHFYNGSSBGSS-KRWDZBQOSA-N,DAEHFYNGSSBGSS,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,geom_drugs,True,batch6,0.6979365348815918,0.0,0.0,0.3837926089763641
DAHNUFRKZBERQS-UHFFFAOYSA-N,DAHNUFRKZBERQS,NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl,geom_drugs,True,batch6,0.7554835677146912,0.0147412018850445,0.0466543473303318,0.2898655235767364
DANDKXHCQIMLQD-UHFFFAOYSA-N,DANDKXHCQIMLQD,CCOC(=O)NCc1ccc2c(c1)cc(C)n2C,geom_drugs,True,batch6,1.0,0.0196210257709026,0.0448452420532703,0.6579484343528748
DAOGNIPTKRWQJW-UHFFFAOYSA-O,DAOGNIPTKRWQJW,COc1ccc(C2=C(C[NH+](C)C)C(c3ccccc3)c3ccccc3O2)cc1,geom_drugs,True,batch6,0.94516521692276,0.0085280779749155,0.1297295093536377,0.1833370178937912
DARZRPCNHBRTOT-UHFFFAOYSA-N,DARZRPCNHBRTOT,CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1,geom_drugs,True,batch6,0.8333140015602112,6.7822679739037994e-06,0.1454959213733673,0.0620465651154518
DAVXRZYMQDDNSA-UHFFFAOYSA-O,DAVXRZYMQDDNSA,CN1CC[NH+](c2nc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)CC1,geom_drugs,True,batch6,1.0,1.8565860955277454e-05,0.1383579969406128,0.0
DAZDRUTWZMGUSQ-UHFFFAOYSA-N,DAZDRUTWZMGUSQ,O=C(NNC(=O)c1cccs1)c1ccncc1,geom_drugs,True,batch6,0.59416264295578,0.0,0.0,0.6992554664611816
DBPWSSGDRRHUNT-CEGNMAFCSA-N,DBPWSSGDRRHUNT,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch6,1.0,0.0,0.0,0.4136384427547455
DBZUEOKXKKAWBY-UHFFFAOYSA-N,DBZUEOKXKKAWBY,O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1,geom_drugs,True,batch6,0.9525068998336792,0.0590218268334865,0.1417257338762283,0.0
DCLQADOJKPPQLC-UHFFFAOYSA-N,DCLQADOJKPPQLC,O=C(NNc1cccc(Cl)n1)c1ccc(Cl)nc1,geom_drugs,True,batch6,0.6817218661308289,0.0,0.0,0.2605360448360443
DCOPUUMXTXDBNB-UHFFFAOYSA-M,DCOPUUMXTXDBNB,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,geom_drugs,True,batch6,0.8949297666549683,0.0,0.0,0.303432822227478
DCVSWMVFHSQIJJ-UHFFFAOYSA-N,DCVSWMVFHSQIJJ,COc1ccccc1NC(=O)c1ccc(N)cc1,geom_drugs,True,batch6,0.7935730814933777,0.0,0.0,0.6520335078239441
DCXGIVFPYWVAGY-UHFFFAOYSA-N,DCXGIVFPYWVAGY,COc1cc(C(=S)NC2CCCCC2)ccc1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.6416752338409424
DDNQGJHOAFVENP-UHFFFAOYSA-N,DDNQGJHOAFVENP,CC(C)CNC(=O)c1ccccc1Oc1ccccc1,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.1356502622365951
DDNVEWAIDHLLPI-UHFFFAOYSA-N,DDNVEWAIDHLLPI,CC1(c2ccc(Cl)cc2Cl)OCC(Cn2ccnc2)O1,geom_drugs,True,batch6,1.0,0.0041427509859204,0.1933349817991256,0.4773924946784973
DDOGYNFXBWVGFA-UHFFFAOYSA-N,DDOGYNFXBWVGFA,CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,geom_drugs,True,batch6,0.7445386648178101,0.0,0.0,0.3399299085140228
DDVAGUUSICHDII-UHFFFAOYSA-N,DDVAGUUSICHDII,COc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1C,geom_drugs,True,batch6,0.6079601049423218,0.0186927188187837,0.0894256085157394,0.7668609023094177
DDWIPRAPOUIPAQ-UHFFFAOYSA-N,DDWIPRAPOUIPAQ,Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1,geom_drugs,True,batch6,1.0,0.0423139706254005,0.17533640563488,0.0
DDXBWLROOGVYFB-UHFFFAOYSA-N,DDXBWLROOGVYFB,COc1ccccc1OC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.0137767260894179,0.0455533005297184,0.8422073125839233
DEEXLKKUVZFNST-UHFFFAOYSA-N,DEEXLKKUVZFNST,CCOC(=O)N1CCN(c2cccc(C)c2C)CC1,geom_drugs,True,batch6,1.0,0.0077585661783814,0.0626536756753921,0.0851282402873039
DEPBBQIBGDIDMB-BMRADRMJSA-N,DEPBBQIBGDIDMB,CN(Cc1ccccc1)/C(=N/O)c1cccc(Cl)c1,geom_drugs,True,batch6,1.0,0.1256127208471298,0.1823909133672714,0.3610619902610779
DEXUHMPNCMNBQR-UHFFFAOYSA-N,DEXUHMPNCMNBQR,Cn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F,geom_drugs,True,batch6,0.9220743179321288,0.0115461172536015,0.0132122188806533,0.6105577349662781
DFBFIMGLDFNRJX-UHFFFAOYSA-N,DFBFIMGLDFNRJX,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(Cl)cc1,geom_drugs,True,batch6,0.8333140015602112,0.0,0.0,0.0
DFIWDFFBFHYEFQ-UHFFFAOYSA-N,DFIWDFFBFHYEFQ,NC(=O)c1cn(C2CCCCC2)c2ccccc2c1=O,geom_drugs,True,batch6,0.8276538848876953,0.0,0.0,0.7233558297157288
DFOUMKWDEKEKKG-UHFFFAOYSA-N,DFOUMKWDEKEKKG,O=C(O)c1ccc(N2Cc3ccccc3C2)cc1O,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.7220252752304077
DGBHUSPLAMIWPQ-UHFFFAOYSA-N,DGBHUSPLAMIWPQ,CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.3023995459079742
DGDOAYXAWGZZMH-UHFFFAOYSA-O,DGDOAYXAWGZZMH,Cc1c(C[NH+](C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2,geom_drugs,True,batch6,1.0,0.001195472665131,0.1502237468957901,0.2595731317996979
DGQKRZSZIFNWTO-HQYXKAPLSA-N,DGQKRZSZIFNWTO,C/C=C(\C)CN1CCCC(CO)(Cc2ccccc2)C1,geom_drugs,True,batch6,1.0,0.0445055589079856,0.083790399134159,0.4783281683921814
DGRQQFSPTYGWLX-UHFFFAOYSA-N,DGRQQFSPTYGWLX,CC12CCC(C(=O)NCc3ccccc3Cl)(C(Br)C1=O)C2(C)C,geom_drugs,True,batch6,0.8333140015602112,0.0,0.0,0.2865442633628845
DGUPHETWSGZCSA-UHFFFAOYSA-N,DGUPHETWSGZCSA,Clc1ccc(N2CCN(Cc3ccco3)CC2)cc1,geom_drugs,True,batch6,1.0,0.1380924433469772,0.1424375623464584,0.6054510474205017
DHAPYYOWBSBMOI-UHFFFAOYSA-O,DHAPYYOWBSBMOI,COc1ccc(C[NH2+]Cc2ccccc2C(F)(F)F)cc1,geom_drugs,True,batch6,0.8235852122306824,0.015810839831829,0.0917335748672485,0.2344919145107269
DHDCMNIOCDRNDG-UHFFFAOYSA-N,DHDCMNIOCDRNDG,CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1,geom_drugs,True,batch6,0.7721186280250549,0.0126487053930759,0.0270502604544162,0.0
DHDMESILPKMDDW-OVCLIPMQSA-N,DHDMESILPKMDDW,S=C(NCC1CC1)N/N=C/c1ccccc1Cl,geom_drugs,True,batch6,0.8073705434799194,0.0,0.0,0.0362691432237625
DHJUDOCHINHUTQ-UHFFFAOYSA-N,DHJUDOCHINHUTQ,CCC1CCCCN1C(=S)Nc1ccc(C(C)=O)cc1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.2109121829271316
DHLQHPXNYVBDDJ-UHFFFAOYSA-N,DHLQHPXNYVBDDJ,COC(=O)c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch6,0.7198113203048706,0.0401082001626491,0.0472400337457656,0.5431075692176819
DHLSIZDCSKXUDY-UHFFFAOYSA-N,DHLSIZDCSKXUDY,Cc1ccc(N2C(=O)N(C(C)C)C(C)(C)CC2(C)O)cc1,geom_drugs,True,batch6,1.0,0.0222820881754159,0.0445718690752983,0.0
DHOGBBPTQYJAQA-UHFFFAOYSA-N,DHOGBBPTQYJAQA,Clc1ccc(CN2CCC(c3ccccc3)CC2)cc1,geom_drugs,True,batch6,1.0,0.1298467367887497,0.1355271488428115,0.7401065230369568
DHTVXESCEUDLLP-UHFFFAOYSA-N,DHTVXESCEUDLLP,Cc1ccsc1CNCCc1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.0477847680449485,0.1506132334470749,0.0
DIICSVDORAREBL-UHFFFAOYSA-N,DIICSVDORAREBL,S=C(NC1CCCC1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.35803884267807
DJHVRFHAGRTBFQ-UHFFFAOYSA-N,DJHVRFHAGRTBFQ,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1,geom_drugs,True,batch6,1.0,0.0817380473017692,0.1026068925857544,0.3504273295402527
DJJCSPMUERTOAV-LCYFTJDESA-N,DJJCSPMUERTOAV,Cc1cccc(N=C2NC(=O)S/C2=C\c2ccco2)c1,geom_drugs,True,batch6,0.8454599976539612,0.0335343293845653,0.0580155774950981,0.56001877784729
DJMHJHDYEXNPEH-UHFFFAOYSA-N,DJMHJHDYEXNPEH,O=C1CN=C(c2ccccc2)c2oc3ccc(Br)cc3c2N1,geom_drugs,True,batch6,0.7709025740623474,0.0,0.0,0.2949716448783874
DJNUOPNMJSYQLW-UHFFFAOYSA-N,DJNUOPNMJSYQLW,Cc1ccc(O)c(C2=NOC(O)(C(F)(F)C(F)F)C2)c1,geom_drugs,True,batch6,1.0,0.0043660313822329,0.0100235063582658,0.6333557963371277
DJQIRFAILLJEDT-UHFFFAOYSA-N,DJQIRFAILLJEDT,Cn1cnnc1SCC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch6,0.6979365348815918,0.0,0.0,0.5346651077270508
DJVNBRFACKGSCP-UHFFFAOYSA-N,DJVNBRFACKGSCP,CCn1ncc(Br)c1C(=O)Nc1cc(C)on1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.0
DJZYHRCJRJQUCW-UHFFFAOYSA-N,DJZYHRCJRJQUCW,C=CCNC(=S)Nc1sc2c(c1C#N)CCCC2,geom_drugs,True,batch6,0.4985260963439941,0.0,0.0,0.0
DKFLCSQYVUSQTF-UHFFFAOYSA-N,DKFLCSQYVUSQTF,O=S(=O)(NC1Cc2ccccc2C1)c1ccccc1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.111036904156208
DKGZKYSGUBNMMW-NTUHNPAUSA-N,DKGZKYSGUBNMMW,CNC(=S)N/N=C(\C)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.9093753695487976
DKRAXVHYKRTHRE-UHFFFAOYSA-O,DKRAXVHYKRTHRE,CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)[NH2+]1,geom_drugs,True,batch6,0.86733478307724,0.008629628457129,0.0450701639056205,0.6005743145942688
DKZWTKQMLMQNRR-UHFFFAOYSA-N,DKZWTKQMLMQNRR,O=C(Nc1ccccc1OC(F)F)c1cc2c(s1)CCC2,geom_drugs,True,batch6,0.7716982960700989,0.0012160233454778,0.0085601415485143,0.3955257534980774
DLDVEAOFGGHINB-UHFFFAOYSA-N,DLDVEAOFGGHINB,NC(=O)C1CCCc2c1n(Cc1ccccc1)c1ccccc21,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.138827309012413
DLLDPSOJJYXLHU-UHFFFAOYSA-N,DLLDPSOJJYXLHU,CN(C)C(=O)C1C2NC(=S)N(c3cccc(Cl)c3)C1(C)Oc1ccc(Cl)cc12,geom_drugs,True,batch6,0.65984708070755,0.0,0.0,0.0
DLUYFXXMLZVOID-UHFFFAOYSA-N,DLUYFXXMLZVOID,Cc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1,geom_drugs,True,batch6,0.8495286703109741,0.0,0.0,0.3171193599700928
DLZOPWMAVKTXDW-UHFFFAOYSA-N,DLZOPWMAVKTXDW,COC1(c2ccccc2)NC(=S)NN=C1c1ccccc1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.2281882166862487
DLZUBMGMHUNDLF-CVSXEEBHSA-N,DLZUBMGMHUNDLF,C[C@]12CC(C=O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch6,1.0,0.0,0.0,0.9323774576187134
DMCIANMTLSTYCD-UHFFFAOYSA-O,DMCIANMTLSTYCD,CC(=O)c1ccccc1OCCC[NH+]1CCCCC1,geom_drugs,True,batch6,1.0,0.1386753469705581,0.1390777230262756,0.7857232689857483
DMLQMSDASLTKTH-UHFFFAOYSA-N,DMLQMSDASLTKTH,COc1ccc(Cl)cc1NC(=O)Cc1c(F)cccc1Cl,geom_drugs,True,batch6,0.9318031668663024,0.0,0.0,0.3909029960632324
DMPXUOPHMLMOKS-UHFFFAOYSA-N,DMPXUOPHMLMOKS,COC(=O)c1cccc(NC(=S)NC(C)C)c1,geom_drugs,True,batch6,0.6501182317733765,0.013837750069797,0.0467202998697757,0.8568958044052124
DMQXRFDDBCVUIS-OVCLIPMQSA-N,DMQXRFDDBCVUIS,Cc1cc(C)cc(C(=O)N/N=C/c2ccoc2)c1,geom_drugs,True,batch6,0.9410965442657472,0.0,0.0,0.0
DNJVYWXIDISQRD-HWUKTEKMSA-N,DNJVYWXIDISQRD,C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3,geom_drugs,True,batch6,1.0,0.0,0.0,0.7468671798706055
DNNAXCFXMCTBGR-UHFFFAOYSA-N,DNNAXCFXMCTBGR,COc1ccc(C2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCC3)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4428470432758331
DNQSSBPVSHYEOZ-LNKIKWGQSA-N,DNQSSBPVSHYEOZ,C/C=C(\C)CN1CCN(c2ccc(C)cc2)CC1,geom_drugs,True,batch6,1.0,0.0250054765492677,0.114218957722187,0.2686854600906372
DNSOMCZSWHTTIF-UHFFFAOYSA-N,DNSOMCZSWHTTIF,Cc1cc(C)c2c(=O)[nH]n(C3CC(C)N(C)CC3C)c2n1,geom_drugs,True,batch6,1.0,0.0601882115006446,0.114362247288227,0.4326489567756653
DNUUFHXNFRPPDX-UHFFFAOYSA-N,DNUUFHXNFRPPDX,Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)s1,geom_drugs,True,batch6,0.7416861057281494,0.0,0.0,0.0
DNWMITUKTNMJAZ-UHFFFAOYSA-N,DNWMITUKTNMJAZ,CCOC(=O)c1cnc2[nH]c3ccccc3n2c1=O,geom_drugs,True,batch6,0.7457547783851624,0.0189306493848562,0.0470824725925922,0.7025315761566162
DNYRAKQGXMZYRK-UHFFFAOYSA-N,DNYRAKQGXMZYRK,COC(=O)c1c(NC(=S)N2CCCCC2)sc(C)c1-c1ccccc1,geom_drugs,True,batch6,0.9232904314994812,0.0207224674522876,0.0454940572381019,0.5011095404624939
DOCYIWXCRCNVKG-HNNXBMFYSA-N,DOCYIWXCRCNVKG,C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1,geom_drugs,True,batch6,1.0,0.0038984115235507,0.0460335873067379,0.2399963140487671
DODCRDLBCYJZOS-UHFFFAOYSA-N,DODCRDLBCYJZOS,Cn1cnnc1SCC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch6,0.6241747736930847,0.0,0.0,0.778222918510437
DOIKZBXXUDZCJO-UHFFFAOYSA-N,DOIKZBXXUDZCJO,O=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch6,1.0,0.0188558250665664,0.0430665239691734,0.0
DONIJJVVJKXUIR-UHFFFAOYSA-N,DONIJJVVJKXUIR,Cc1ccc(C)c(C(C)NC(=S)NC2CCCCC2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5246845483779907
DOQLUYLJFRSKAZ-UHFFFAOYSA-N,DOQLUYLJFRSKAZ,COC(=O)n1ccc(C(=O)Nc2ccccc2F)n1,geom_drugs,True,batch6,0.918005645275116,0.0109814638271927,0.0455712415277957,0.3829506039619446
DOQVAEMFMGLFKS-NTEUORMPSA-N,DOQVAEMFMGLFKS,O=C(Cc1cccs1)N/N=C/c1ccccn1,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.6132292747497559
DOWHMLVFWNWAJJ-UHFFFAOYSA-N,DOWHMLVFWNWAJJ,CCc1c(C(C)O)oc2ccc3c(C)cc(=O)oc3c12,geom_drugs,True,batch6,0.8973469734191895,0.0031770188361406,0.0477753803133964,0.3010367751121521
DPCLRKHMVWANLC-UHFFFAOYSA-N,DPCLRKHMVWANLC,CN(C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,geom_drugs,True,batch6,0.8495286703109741,0.0,0.0,0.3533788025379181
DPDIWXKPTXOXMN-UHFFFAOYSA-N,DPDIWXKPTXOXMN,Oc1ccc(Cl)cc1C1=NNC(c2ccc(Cl)cc2)C1,geom_drugs,True,batch6,0.93301922082901,0.0,0.0,0.0
DPPHXDGJFPXPHI-UHFFFAOYSA-N,DPPHXDGJFPXPHI,CC(C)C(OC(=O)c1ccccc1)c1nccc2ccccc12,geom_drugs,True,batch6,0.8932783007621765,0.037439726293087,0.0892320051789283,0.2498628348112106
DQDYMQCJISFSMB-UHFFFAOYSA-N,DQDYMQCJISFSMB,COc1ccc(C(C#N)Nc2ccccc2)cc1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.1910379081964492
DQNHGNSGJKETDJ-UHFFFAOYSA-N,DQNHGNSGJKETDJ,O=C(Nc1ccccc1)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch6,1.0,0.0098702777177095,0.043808065354824,0.1989742964506149
DQRYCBUYLNZQGH-UHFFFAOYSA-N,DQRYCBUYLNZQGH,CCCCn1c(NCCO)nc2ccccc21,geom_drugs,True,batch6,0.8454599976539612,0.0143738184124231,0.0504542961716651,0.0
DQTCUSYYXMWFGW-UHFFFAOYSA-N,DQTCUSYYXMWFGW,COc1ccccc1-c1nc(NC(C)=O)n[nH]1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.0
DQVFERHDIUAEEB-UHFFFAOYSA-N,DQVFERHDIUAEEB,CCCN1CCN(C(=O)c2c(Cl)cnn2C)CC1,geom_drugs,True,batch6,1.0,0.0897865369915962,0.1259936392307281,0.3905007839202881
DQZARWXLLYEZPO-CXUHLZMHSA-N,DQZARWXLLYEZPO,CO/N=C/C1C(=O)CC2c3ccccc3CCN2C1=O,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.1218962594866752
DREJKENLGOKNAZ-UHFFFAOYSA-N,DREJKENLGOKNAZ,CCN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1,geom_drugs,True,batch6,0.7198113203048706,0.004770512226969,0.1234806105494499,0.5226891040802002
DRJDCRDNYNHPLO-UHFFFAOYSA-N,DRJDCRDNYNHPLO,COc1cc(S(=O)(=O)NC2CCCC2)ccc1F,geom_drugs,True,batch6,0.6022999882698059,0.0,0.0,0.6452008485794067
DRQPRDPGSQDAMA-UHFFFAOYSA-N,DRQPRDPGSQDAMA,O=[N+]([O-])c1ccccc1NCc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.0736541077494621
DRUFFVMRPBNBPZ-UHFFFAOYSA-N,DRUFFVMRPBNBPZ,Cc1ccc(C(=O)O)cc1NC(=O)c1cccs1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.0
DSBZOUZBEMMXKG-UHFFFAOYSA-N,DSBZOUZBEMMXKG,CCCCNC(=S)Nc1ccc2cn[nH]c2c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
DSCVSUMCXVBBHV-UHFFFAOYSA-N,DSCVSUMCXVBBHV,CC(=O)c1cccc(NC(=S)Nc2ccc(F)cc2)c1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3515817821025848
DSDSDPONNVTCMU-UHFFFAOYSA-N,DSDSDPONNVTCMU,CC(C)NC(=O)CN1C(=O)C(=O)c2ccccc21,geom_drugs,True,batch6,0.7757669687271118,0.0,0.0,0.2454287409782409
DSHWEZFQHRADOG-UHFFFAOYSA-N,DSHWEZFQHRADOG,Cc1cccc(C)c1N1CCN(C(=O)N2CCOCC2)CC1,geom_drugs,True,batch6,1.0,0.050771377980709,0.0507760234177112,0.4677901864051819
DSJYNPLTSJKLJG-UHFFFAOYSA-N,DSJYNPLTSJKLJG,O=c1cc(O)nc(SCc2ccccc2Cl)[nH]1,geom_drugs,True,batch6,0.9070757627487184,0.0,0.0,0.526404082775116
DSKGLNGWHMOQJN-SFQUDFHCSA-N,DSKGLNGWHMOQJN,O=C1Nc2ccccc2/C1=C\c1cccn1-c1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch6,0.7980621457099915,0.0034156918991357,0.0083421077579259,0.6942121386528015
DSLCRQVVTMRXPR-UHFFFAOYSA-N,DSLCRQVVTMRXPR,C=CCNc1cc(C)oc(=O)c1C(=O)CCC,geom_drugs,True,batch6,0.8714034557342529,0.0242637898772954,0.0489699840545654,0.0
DSVRCBOSZSZMRX-UHFFFAOYSA-N,DSVRCBOSZSZMRX,Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.1989822089672088
DSWMCAPJPSPBDR-UHFFFAOYSA-N,DSWMCAPJPSPBDR,COc1ccc(CN2CCSCC2)c(OC)c1C,geom_drugs,True,batch6,1.0,0.0140142505988478,0.0497012808918952,0.2355629801750183
DTFSRLNARQAVEK-UHFFFAOYSA-O,DTFSRLNARQAVEK,CC([NH2+]Cc1ccncc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.1144198924303054,0.1174437329173088,0.6209219098091125
DTZYZGPKFQRWFG-UHFFFAOYSA-N,DTZYZGPKFQRWFG,O=C(NCCSc1ccccc1)c1ccccc1,geom_drugs,True,batch6,0.8235852122306824,0.0,0.0,0.1548900306224823
DUHUCHOQIDJXAT-OLVMNOGESA-N,DUHUCHOQIDJXAT,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,geom_drugs,True,batch6,1.0,0.0,0.0,0.1609286367893219
DUIOFNIINCIKNR-UHFFFAOYSA-N,DUIOFNIINCIKNR,CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.6759008169174194
DULJRAHNWCJXCR-UHFFFAOYSA-N,DULJRAHNWCJXCR,CCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.7121948003768921
DUSHUSLJJMDGTE-AVWUXPBGSA-N,DUSHUSLJJMDGTE,CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C,geom_drugs,True,batch6,1.0,0.0,0.0,0.9111545085906982
DUVHNKNPESHRGH-UHFFFAOYSA-N,DUVHNKNPESHRGH,N#Cc1c2c(nc(N)c1-c1ccccc1)CCCCC2,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.1414292603731155
DUXONKOEFSZBRM-UHFFFAOYSA-N,DUXONKOEFSZBRM,CCN(CC)C(=O)N1c2ccccc2CC(N(CC)CC)c2ccccc21,geom_drugs,True,batch6,0.5463443398475647,0.0055159032344818,0.059243518859148,0.2384574264287948
DVAUHDRQKGXLCV-UHFFFAOYSA-O,DVAUHDRQKGXLCV,Cc1ccc2nc3c(c([NH2+]c4ccc5c(c4)OCCO5)c2c1)CCC3,geom_drugs,True,batch6,1.0,0.0030044550076127,0.170080229640007,0.4813719093799591
DVBSBXBABNLMIS-UHFFFAOYSA-N,DVBSBXBABNLMIS,Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1,geom_drugs,True,batch6,1.0,0.1264482289552688,0.1425430029630661,0.7293993830680847
DVLYTNKYTHPWFP-UHFFFAOYSA-N,DVLYTNKYTHPWFP,O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(Br)o1,geom_drugs,True,batch6,0.9410965442657472,0.0024122043978422,0.0078159505501389,0.5043671727180481
DVOZOHPFZNCFDJ-UHFFFAOYSA-N,DVOZOHPFZNCFDJ,N#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.0
DVUWMJBPIFKJQA-YLAILDPOSA-N,DVUWMJBPIFKJQA,C=CCN=C1CC(C)(C)CC(=O)/C1=C(\O)c1ccccc1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.4805330634117126
DWMOFIRBSCDADM-UHFFFAOYSA-N,DWMOFIRBSCDADM,Cc1ccc(-c2nnc(NC3CCCC3)s2)cc1,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.0
DWOAQLYZTSVIIZ-UVTDQMKNSA-N,DWOAQLYZTSVIIZ,O=C1NNC(c2ccccc2)=N/C1=C\c1ccc(Cl)cc1,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.5684779286384583
DWUFSHWKXKMCGU-UHFFFAOYSA-N,DWUFSHWKXKMCGU,CCc1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.3027479648590088
DXGJQSOCXGUEAZ-UHFFFAOYSA-N,DXGJQSOCXGUEAZ,CC(=O)NC(NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl,geom_drugs,True,batch6,0.953302562236786,0.0,0.0,0.0418448150157928
DXIQNPRVTCJESR-UHFFFAOYSA-N,DXIQNPRVTCJESR,COc1ccc(CC(=O)Nc2ccncc2Cl)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3050842583179474
DXJBCMJQJGBSDU-UHFFFAOYSA-N,DXJBCMJQJGBSDU,O=C(Nc1ccc(Br)cc1)C1OCCc2ccccc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.6766242384910583
DXLSRDRVKDFGBU-UHFFFAOYSA-N,DXLSRDRVKDFGBU,CN1CCCN(C(=O)COc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.0082520209252834,0.1350204646587371,0.0
DXOQUXIEIBVQHC-UHFFFAOYSA-N,DXOQUXIEIBVQHC,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C,geom_drugs,True,batch6,0.9970521926879884,0.0143431024625897,0.0423063859343528,0.7093765735626221
DXRQJFVKHOUVGC-UHFFFAOYSA-N,DXRQJFVKHOUVGC,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccs1,geom_drugs,True,batch6,0.520400881767273,0.0,0.0,0.0
DXSGNSQYMKLCOX-UHFFFAOYSA-N,DXSGNSQYMKLCOX,Cc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O,geom_drugs,True,batch6,0.7757669687271118,0.0464374981820583,0.0917458608746528,0.1724500805139541
DXSKZMWUXZJEKY-UHFFFAOYSA-N,DXSKZMWUXZJEKY,Cn1ncc(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.4180212318897247
DYAIABMJETUCJQ-UHFFFAOYSA-O,DYAIABMJETUCJQ,CC(C)[NH2+]CCOCCOc1ccccc1F,geom_drugs,True,batch6,0.9739612936973572,0.1186027973890304,0.1255908906459808,0.9548521637916564
DYBZXWAOEUFSKX-UHFFFAOYSA-O,DYBZXWAOEUFSKX,O=C(C1CCC[NH+](Cc2ccccc2F)C1)N1CCCC1,geom_drugs,True,batch6,1.0,0.0615829564630985,0.1383833736181259,0.0
DYFLIZDYFKXDTR-UHFFFAOYSA-N,DYFLIZDYFKXDTR,Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5208562612533569
DYWVTRJWGRJVND-UHFFFAOYSA-N,DYWVTRJWGRJVND,CNC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,geom_drugs,True,batch6,0.8932783007621765,0.0447923727333545,0.0473115295171737,0.6917399168014526
DZNFKQMOUAEDRF-CXUHLZMHSA-N,DZNFKQMOUAEDRF,O/N=C/c1ccc(OCc2ccccc2)c(Cl)c1,geom_drugs,True,batch6,1.0,0.0037775444798171,0.1443875432014465,0.3774561583995819
DZUHHZSRGLUSGO-UHFFFAOYSA-N,DZUHHZSRGLUSGO,Cn1c2ccccc2c(=O)c2ccc(C#CC3(N)CCCCC3)cc21,geom_drugs,True,batch6,1.0,0.0486099086701869,0.1410994529724121,0.8292161226272583
DZWYDBZWEAYRBS-AWQFTUOYSA-N,DZWYDBZWEAYRBS,C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1O,geom_drugs,True,batch6,1.0,0.0011463802075013,0.0111891534179449,0.6352736353874207
FAHFPXYENKQFMS-UHFFFAOYSA-N,FAHFPXYENKQFMS,N/C(=N\OC(=O)c1ccco1)c1ccccc1,geom_drugs,True,batch6,0.7416861057281494,0.0198399741202592,0.0470661558210849,0.0
FAMCRFVPWIWBHT-UHFFFAOYSA-N,FAMCRFVPWIWBHT,CCC(C)NC(=O)Cn1c(=O)sc2ccccc21,geom_drugs,True,batch6,1.0,0.0282447542995214,0.0597472041845321,0.0
FAXQEUBNBWDDQX-UHFFFAOYSA-N,FAXQEUBNBWDDQX,Fc1ccc(NC(=S)N2CCc3[nH]c4ccccc4c3C2)cc1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.2818370163440704
FAYRSRFFPOPDNK-UHFFFAOYSA-N,FAYRSRFFPOPDNK,CCCc1cc(=O)[nH]c(SCc2ccccc2)n1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0969242304563522
FBOUYBDGKBSUES-UHFFFAOYSA-N,FBOUYBDGKBSUES,O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,geom_drugs,True,batch6,1.0,0.0306917987763881,0.0889447182416915,0.0
FBPAXWNTVGOTLM-UHFFFAOYSA-N,FBPAXWNTVGOTLM,Cc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0237592626363039
FBRFDVZYOQTQNH-UHFFFAOYSA-N,FBRFDVZYOQTQNH,O=C(NCCCn1ccnc1)c1c(F)cccc1F,geom_drugs,True,batch6,1.0,0.0388398207724094,0.1919399499893188,0.360258013010025
FBTUTNLMLMBDCC-UHFFFAOYSA-N,FBTUTNLMLMBDCC,Cc1ccc(NC(=O)COC(=O)C2CC2)c(Br)c1,geom_drugs,True,batch6,1.0,0.0131810326129198,0.0482412762939929,0.2593801915645599
FBUCJXISBOYXDM-UHFFFAOYSA-N,FBUCJXISBOYXDM,CC1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.744430661201477
FBVLUUMNQUGJMJ-ALCCZGGFSA-N,FBVLUUMNQUGJMJ,C/C(=C/C(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,0.845880389213562,0.0091076651588082,0.0108044659718871,0.0362250097095966
FBXJWKUKZNYWEE-UHFFFAOYSA-N,FBXJWKUKZNYWEE,N#Cc1c(N)c(C(=O)c2ccccc2)n2c1CCC2,geom_drugs,True,batch6,0.86733478307724,0.0,0.0,0.505285918712616
FBXPABHITRCZMK-UHFFFAOYSA-N,FBXPABHITRCZMK,Cn1c(=O)c(NC2CCCCC2)c2c3c(cccc31)C(=O)c1ccccc1-2,geom_drugs,True,batch6,0.949233889579773,0.0,0.0,0.6240752935409546
FBXZTVLHMLAKBJ-UHFFFAOYSA-N,FBXZTVLHMLAKBJ,OCC1N=C(c2ccccn2)OC1c1ccccc1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.4473156332969665
FCDRFVCGMLUYPG-ROUUACIJSA-O,FCDRFVCGMLUYPG,FC(F)(F)c1cc(CO[C@H]2CCC[NH2+][C@H]2c2ccccc2)cc(C(F)(F)F)c1,geom_drugs,True,batch6,0.8714034557342529,0.0448214076459407,0.0674970895051956,0.6874896883964539
FCGGAAUHJYVYHQ-NBVRZTHBSA-N,FCGGAAUHJYVYHQ,Cc1cccc(C)c1NC(=S)N/N=C1\CC2CC=CC12,geom_drugs,True,batch6,1.0,0.0,0.0,0.9064152240753174
FCGKUUOTWLWJHE-UHFFFAOYSA-N,FCGKUUOTWLWJHE,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,geom_drugs,True,batch6,0.2731721699237823,0.0,0.0,0.0703605934977531
FCIGZCIFYFVMOK-UHFFFAOYSA-N,FCIGZCIFYFVMOK,Cc1cccc(NC(=O)CC2CC(C)OC2=O)c1,geom_drugs,True,batch6,1.0,0.0408272109925746,0.0434609167277812,0.3654503226280212
FCSNFSSOGQASAF-AATRIKPKSA-N,FCSNFSSOGQASAF,COC(=O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,0.7721186280250549,0.0283531881868839,0.0285798721015453,0.5833022594451904
FCWGTGZMXDQWGJ-NSIKDUERSA-N,FCWGTGZMXDQWGJ,O=C(N/N=C\c1cc(Br)cs1)c1ccncc1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.0
FCXBCGRSNANRRG-UHFFFAOYSA-N,FCXBCGRSNANRRG,Cc1cccc2cc(C#N)c(N3CCC(O)CC3)nc12,geom_drugs,True,batch6,1.0,0.0,0.0,0.3637155294418335
FCXQLOZOVDMZHS-UHFFFAOYSA-N,FCXQLOZOVDMZHS,Cc1ccc2c(c1C)NC(=O)CC(c1ccccc1O)=N2,geom_drugs,True,batch6,0.7935730814933777,0.0021178980823606,0.1394789218902588,0.0
FCZIYQSFSFWGNW-UHFFFAOYSA-N,FCZIYQSFSFWGNW,Cc1cc(C(=O)NCCC(C)C)c2ccccc2n1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2864709794521332
FDMPSOUTXBWOIP-UHFFFAOYSA-N,FDMPSOUTXBWOIP,Cc1ccc(NC(=O)C2CCCNC2=O)nc1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.0
FDOCFKRPGQYBLD-UHFFFAOYSA-N,FDOCFKRPGQYBLD,Cc1nc2c(ccc3nc(NC(=O)C4CC4)sc32)s1,geom_drugs,True,batch6,0.8154478669166565,0.0,0.0,0.6464490294456482
FDURVZJKOGBLLJ-UHFFFAOYSA-N,FDURVZJKOGBLLJ,OCC1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.7798488140106201
FEBNVVLYNYNCCP-UHFFFAOYSA-N,FEBNVVLYNYNCCP,O=C(NC(c1ccccc1)c1ccccc1)C1CCCO1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.3170680105686188
FEHCPEOQHAUSNA-UHFFFAOYSA-N,FEHCPEOQHAUSNA,CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch6,1.0,0.1244280189275741,0.1398707181215286,0.533608078956604
FEILJKJZVYRZQM-UHFFFAOYSA-N,FEILJKJZVYRZQM,O=C(NCCSCc1ccc(Cl)cc1)c1cccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
FEKNJFQDQIKUJA-UHFFFAOYSA-N,FEKNJFQDQIKUJA,N=C1c2ccccc2CN1NC(=O)c1ccccc1,geom_drugs,True,batch6,1.0,0.0879408717155456,0.1780307441949844,0.2363762259483337
FEKPSMXAABZRQF-UHFFFAOYSA-N,FEKPSMXAABZRQF,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,geom_drugs,True,batch6,1.0,0.1246725469827652,0.1287972927093505,0.50909024477005
FELGMEQIXOGIFQ-ZDUSSCGKSA-N,FELGMEQIXOGIFQ,Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O,geom_drugs,True,batch6,1.0,0.1620926707983017,0.1852455139160156,0.4753575921058655
FEZDGFGQUNISGF-BQYQJAHWSA-N,FEZDGFGQUNISGF,COc1cccc(NC(=O)/C=C/c2ccco2)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.2774920761585235
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FFCHEXBPUQVCND-UHFFFAOYSA-N,FFCHEXBPUQVCND,Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1,geom_drugs,True,batch6,0.9711086750030518,0.0119418445974588,0.0294380206614732,0.0
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FRQMFZYKHYJKIE-UHFFFAOYSA-N,FRQMFZYKHYJKIE,N#CNC(=Nc1ccc(F)cc1)SCc1ccccc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.3044978082180023
FRQMUZJSZHZSGN-HBNHAYAOSA-N,FRQMUZJSZHZSGN,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch6,1.0,0.0,0.0,0.4218862950801849
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FVBDGFQFOKAJBY-UHFFFAOYSA-N,FVBDGFQFOKAJBY,Cc1ccc(SCC(=O)NCC2CCCO2)cc1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.0
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FVWJYYTZTCVBKE-ROUWMTJPSA-N,FVWJYYTZTCVBKE,C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,geom_drugs,True,batch6,1.0,0.0,0.0,0.9347397089004515
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FWTAWISRDLCVFY-UHFFFAOYSA-N,FWTAWISRDLCVFY,Cc1c(NC(=O)c2cccs2)cccc1C(=O)O,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.0
FWUQIBARTSKYEM-UHFFFAOYSA-N,FWUQIBARTSKYEM,N#Cc1cccnc1N1CCC(C(N)=O)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3113443255424499
FWXVJRUSBCSPOO-UHFFFAOYSA-N,FWXVJRUSBCSPOO,Cc1ccc(C2(C(F)(F)F)N=C3Sc4cc(C)cc(C)c4N3C(=O)N2)cc1,geom_drugs,True,batch6,0.9974725842475892,0.004597105551511,0.0276718344539403,0.1852706521749496
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FXQZLCIYBPSROR-UHFFFAOYSA-N,FXQZLCIYBPSROR,COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(C)=O,geom_drugs,True,batch6,0.9670400023460388,0.0014966145390644,0.0456741899251937,0.1888721883296966
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FXYBYVPJDQCGGA-UHFFFAOYSA-N,FXYBYVPJDQCGGA,Nc1ccccc1C(=O)NCc1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1383467763662338
FYHVDMACOFGDHG-UHFFFAOYSA-N,FYHVDMACOFGDHG,CN(C)c1ccnc(Nc2ccc(F)cc2)c1C#N,geom_drugs,True,batch6,1.0,0.1535137742757797,0.1543110907077789,0.5787023305892944
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FYUNJVBLCDMPAV-UHFFFAOYSA-N,FYUNJVBLCDMPAV,CNC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3,geom_drugs,True,batch6,1.0,0.0,0.0,0.2756361663341522
FYYRMOFQZRJCGQ-UHFFFAOYSA-N,FYYRMOFQZRJCGQ,O=C(CSc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
FZDYMDQAQKXEES-UHFFFAOYSA-N,FZDYMDQAQKXEES,CCCCN1CCc2c([nH]c3ccc(C)cc23)C1=O,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
FZHWJJRTEIUGMD-UHFFFAOYSA-N,FZHWJJRTEIUGMD,O=C1CCC([N+](=O)[O-])C(c2cccc(Br)c2)N1,geom_drugs,True,batch6,0.8487329483032227,0.0,0.0,0.0979603976011276
FZJXQMQLHZCSIG-UHFFFAOYSA-N,FZJXQMQLHZCSIG,CC(C)(C)C1CCC(C(=O)Nc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
FZVQYNNQHDIWNO-MHWRWJLKSA-N,FZVQYNNQHDIWNO,Cc1cccc(C(=O)N/N=C/c2ccccn2)c1,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.5916010737419128
GABWMGOITQBHMK-UHFFFAOYSA-N,GABWMGOITQBHMK,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1Cl,geom_drugs,True,batch6,0.9070757627487184,0.0,0.0,0.3637101948261261
GADXBQQQJODFTL-UHFFFAOYSA-N,GADXBQQQJODFTL,Cc1ccc(C)c(NC(=O)CCc2ccc(C)o2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0363506749272346
GAJPDTYQQZWGBE-UHFFFAOYSA-N,GAJPDTYQQZWGBE,Brc1ccc(CN2CCN(c3ccccc3)CC2)o1,geom_drugs,True,batch6,1.0,0.0987902805209159,0.1347121447324752,0.4110341072082519
GALPIDQVWMEDBO-UHFFFAOYSA-N,GALPIDQVWMEDBO,NC1=NC2(CCCC2)N=C(Nc2ccccc2)N1,geom_drugs,True,batch6,0.7198113203048706,0.017436871305108,0.0455473884940147,0.3381015956401825
GAXPTVANQKWUMH-UHFFFAOYSA-N,GAXPTVANQKWUMH,CC(C)c1ccccc1NS(=O)(=O)c1cccs1,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.8746098279953003
GAZQNOPBFFOSEG-UHFFFAOYSA-N,GAZQNOPBFFOSEG,Cc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3734840154647827
GBBVKBNTRYWSBZ-UHFFFAOYSA-O,GBBVKBNTRYWSBZ,O=C(C[NH+]1CCCCCC1)Nc1cccc(Br)c1,geom_drugs,True,batch6,1.0,0.1062087267637252,0.1078045219182968,0.5829798579216003
GBEWQLSLKACAHE-UHFFFAOYSA-N,GBEWQLSLKACAHE,Cc1ccccc1NCC(=O)c1ccc(Br)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5672553777694702
GBEXSXGFCAZXRG-UHFFFAOYSA-N,GBEXSXGFCAZXRG,Cc1ccc(C(=O)NC(c2ccccc2)C(Cl)Cl)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
GBFCJWPFBCIVJM-UHFFFAOYSA-N,GBFCJWPFBCIVJM,O=C(Nc1ccccc1)N(C1=NCCCCS1)c1cccc2ccccc12,geom_drugs,True,batch6,0.6501182317733765,0.0582887977361679,0.0764287114143371,0.4401731193065643
GBFFFDVPNZZGTC-UHFFFAOYSA-N,GBFFFDVPNZZGTC,COCCNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
GBMLBDGKYWTNLN-UHFFFAOYSA-N,GBMLBDGKYWTNLN,Nc1ccc(Sc2ccccc2CC(=O)O)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.327929824590683
GBMPFJRMXGFJEX-UHFFFAOYSA-N,GBMPFJRMXGFJEX,COc1cccc(NC(=S)NCc2cccnc2)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.618342936038971
GBQCHUUUTXAHAS-UHFFFAOYSA-N,GBQCHUUUTXAHAS,Fc1ccccc1CN1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.1276623159646988,0.1289743185043335,0.5594943165779114
GBUMTCKNBACGGE-UHFFFAOYSA-N,GBUMTCKNBACGGE,C=C1C2(C(=O)NCc3ccco3)CCC(C2)C1(C)C,geom_drugs,True,batch6,1.0,0.0,0.0,0.6369527578353882
GBYLGUKGHHCSMR-UHFFFAOYSA-N,GBYLGUKGHHCSMR,CN(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.0
GCKXMLXVCJBMQU-UHFFFAOYSA-N,GCKXMLXVCJBMQU,CCN(C(=O)c1c(N)cnn1C)c1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3214623928070068
GCNPQACYJBNCKQ-UHFFFAOYSA-N,GCNPQACYJBNCKQ,Oc1ccc(N=Nc2ccccc2C(F)(F)F)c2cccnc12,geom_drugs,True,batch6,0.968676507472992,0.0009551593684591,0.0125771323218941,0.2175676673650741
GCQOYVWMKMFUKV-UHFFFAOYSA-N,GCQOYVWMKMFUKV,CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1,geom_drugs,True,batch6,0.676061749458313,0.0,0.0,0.0
GCQYWQPSCHYQEZ-UHFFFAOYSA-N,GCQYWQPSCHYQEZ,CCc1ccc(C(C)NC(=O)C2(C)CC2(Br)Br)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.8177061676979065
GDFHIKDWYBDGOJ-UHFFFAOYSA-N,GDFHIKDWYBDGOJ,O=C(Nc1ccccc1)N(C1=NCCCCS1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0748405382037162,0.0779405906796455,0.391899824142456
GDJPAZVECQWKKL-UHFFFAOYSA-N,GDJPAZVECQWKKL,O=C1CN(C(=O)c2ccccc2Br)C(c2ccc(F)cc2)c2cc(F)ccc2N1,geom_drugs,True,batch6,0.6707769632339478,0.0,0.0,0.5152992010116577
GDRGALIKFCIICH-UHFFFAOYSA-N,GDRGALIKFCIICH,O=C(NC(=S)Nc1ncccn1)c1ccc(F)cc1,geom_drugs,True,batch6,0.7416861057281494,0.0,0.0,0.815608561038971
GDVOYKWIOAQFKF-UHFFFAOYSA-N,GDVOYKWIOAQFKF,CC(C)C(=O)Nc1nnc(-c2ccccc2)o1,geom_drugs,True,batch6,0.7935730814933777,0.0274630710482597,0.0474509708583354,0.6538320183753967
GECHUMIMRBOMGK-UHFFFAOYSA-N,GECHUMIMRBOMGK,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,geom_drugs,True,batch6,0.9410965442657472,0.0,0.0,0.8993103504180908
GEDHTPAYYPTFAJ-UHFFFAOYSA-N,GEDHTPAYYPTFAJ,Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1C,geom_drugs,True,batch6,0.8235852122306824,0.0,0.0,0.1619442850351333
GEGRKBYCPYDQEB-UHFFFAOYSA-N,GEGRKBYCPYDQEB,COc1cccc(NC(=O)c2ccccc2SC)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.2947689294815063
GENXGVUYPJWAND-UHFFFAOYSA-N,GENXGVUYPJWAND,CC(=O)N1N=C(c2cccc(O)c2)CC1c1cccs1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.0
GERJLWAXQAEOJQ-UHFFFAOYSA-N,GERJLWAXQAEOJQ,Cc1[nH]c2ccccc2c1SCC(=O)N1CCCc2ccccc21,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.684077262878418
GEZIHOMMAKRDTM-UHFFFAOYSA-N,GEZIHOMMAKRDTM,Cc1ccc(N=Nc2c(C)[nH][nH]c2=O)c(C)c1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.691417396068573
GFEKIYDIDOQAOJ-UHFFFAOYSA-N,GFEKIYDIDOQAOJ,O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Br)o1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2986482679843902
GFEUECMZJGEBGI-XFFZJAGNSA-N,GFEUECMZJGEBGI,Cc1cc(C)c2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2,geom_drugs,True,batch6,1.0,0.0,0.0,0.1930428594350814
GFGCQEDWLTXSCR-UHFFFAOYSA-N,GFGCQEDWLTXSCR,Cc1cc2nc(SC(C)C(=O)O)[nH]c2cc1C,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.2709173858165741
GFGGXIIHWJXKMZ-UHFFFAOYSA-N,GFGGXIIHWJXKMZ,CC(=O)c1cccc(NC(=O)N2CCOCC2)c1,geom_drugs,True,batch6,1.0,0.0146418446674942,0.042845282703638,0.0
GFQYHAQDXJYDJL-UHFFFAOYSA-N,GFQYHAQDXJYDJL,Cc1cccc(NC(=O)C2COc3ccccc3O2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6305725574493408
GGCVEYAQRYFNCA-UHFFFAOYSA-N,GGCVEYAQRYFNCA,Cc1cc(C)c(NC2=NS(=O)(=O)c3ccccc32)c(C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1910272091627121
GGFPFBNRESJPTF-UHFFFAOYSA-N,GGFPFBNRESJPTF,CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,geom_drugs,True,batch6,0.9496542811393738,0.008047517389059,0.0269010849297046,0.0045819683000445
GGVNHOQVKLJMLN-CAOOACKPSA-N,GGVNHOQVKLJMLN,O/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1,geom_drugs,True,batch6,1.0,0.0318351723253726,0.1430837363004684,0.6082103252410889
GGVRPFHXEPOJHS-VIFPVBQESA-N,GGVRPFHXEPOJHS,C[C@H](NC(=O)c1ccco1)C(=O)N1CCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3387049436569214
GGWIVRMILGZNSD-UHFFFAOYSA-N,GGWIVRMILGZNSD,COc1cc2c(cc1OC)C(CC#N)=NC(C)(C)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
GGZKBXVGDIISFQ-UHFFFAOYSA-N,GGZKBXVGDIISFQ,S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl,geom_drugs,True,batch6,0.9427480697631836,0.0,0.0,0.0
GHCQQPDRZPOLSG-UHFFFAOYSA-N,GHCQQPDRZPOLSG,CCC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.5394064784049988
GHDJXVBWCCHMGU-SQFISAMPSA-N,GHDJXVBWCCHMGU,CC(=O)/C(=N/Nc1ccccc1)N1CCOCC1,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.2363854199647903
GHDWIFTUSXQYGK-UHFFFAOYSA-O,GHDWIFTUSXQYGK,CC(C(=O)OC1CC2CCC(C1)[NH+]2C)c1ccc(Br)cc1,geom_drugs,True,batch6,1.0,0.0815543308854103,0.0815553292632103,0.5848436951637268
GHJPBLCHQJJHST-UHFFFAOYSA-N,GHJPBLCHQJJHST,Cc1ccc(NC(=S)N(C)C(c2ccccc2)c2ccccc2)cc1C,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.296410322189331
GHJQGEOHEFEHJT-UHFFFAOYSA-N,GHJQGEOHEFEHJT,CC(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.2279678136110305
GHPDRZZDRJAJCM-UHFFFAOYSA-N,GHPDRZZDRJAJCM,COc1ccc(NC(=O)c2ccc(F)c(F)c2)c2ccccc12,geom_drugs,True,batch6,0.6955043077468872,0.0,0.0,0.2028618156909942
GHQADMPWIHAVNK-UHFFFAOYSA-N,GHQADMPWIHAVNK,Cc1c(Cl)cccc1NC(=S)NCc1ccc(Cl)cc1,geom_drugs,True,batch6,0.8333140015602112,0.0,0.0,0.0
GHZNNDWKJRHDCK-UHFFFAOYSA-O,GHZNNDWKJRHDCK,CC(OCC[NH+]1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1,geom_drugs,True,batch6,0.7704821825027466,0.0008153908420354,0.1465798765420913,0.3099025785923004
GIDBMBDZOLMSNT-UHFFFAOYSA-N,GIDBMBDZOLMSNT,CNC(=S)Nc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch6,0.7935730814933777,0.0,0.0,0.2210848778486251
GIDGOTRHCNXXKW-UHFFFAOYSA-N,GIDGOTRHCNXXKW,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1,geom_drugs,True,batch6,0.949233889579773,0.0,0.0,0.6055586338043213
GILYPAAWHXHIEH-UHFFFAOYSA-N,GILYPAAWHXHIEH,Cc1cc(C)cc(NC(=S)NCC2CCCO2)c1,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.0
GINDUKKWVPOXHU-UHFFFAOYSA-N,GINDUKKWVPOXHU,Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12,geom_drugs,True,batch6,1.0,0.1031176224350929,0.1512790769338607,0.8611497282981873
GISGLOPBLIMSPO-UHFFFAOYSA-N,GISGLOPBLIMSPO,O=S(=O)(NC1=NCCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.3745144307613373
GITJZXYOMRZZKK-UHFFFAOYSA-N,GITJZXYOMRZZKK,O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0384465493261814
GIWGUGKYSSLEOP-UHFFFAOYSA-N,GIWGUGKYSSLEOP,CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1,geom_drugs,True,batch6,0.9192217588424684,0.0613202564418315,0.149416983127594,0.2843652069568634
GJBBRVSFZUVHOU-UHFFFAOYSA-N,GJBBRVSFZUVHOU,Cc1cccc(CN2CCC(C(N)=O)CC2)c1,geom_drugs,True,batch6,1.0,0.1101449280977249,0.1226063147187233,0.716931939125061
GJEPRVRFKPKKIZ-LFIBNONCSA-N,GJEPRVRFKPKKIZ,O=C(Cc1ccccc1)N/N=C/c1ccccn1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.4154987335205078
GJJFMKBJSRMPLA-DZGCQCFKSA-O,GJJFMKBJSRMPLA,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH3+],geom_drugs,True,batch6,0.8454599976539612,0.0003921221941709,0.1507897824048996,0.0
GJJFMKBJSRMPLA-HIFRSBDPSA-O,GJJFMKBJSRMPLA,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C[NH3+],geom_drugs,True,batch6,0.94516521692276,0.000711795175448,0.1492603719234466,0.0
GJJFMKBJSRMPLA-UHFFFAOYSA-O,GJJFMKBJSRMPLA,CCN(CC)C(=O)C1(c2ccccc2)CC1C[NH3+],geom_drugs,True,batch6,0.8454599976539612,0.0003921221941709,0.1507897824048996,0.0
GJLCIUAVBPZOAT-UHFFFAOYSA-N,GJLCIUAVBPZOAT,CC1=CC(C)C2(CO)COC(c3ccccc3O)C1C2C,geom_drugs,True,batch6,1.0,0.0,0.0,0.7370415925979614
GKDXYAILAADFII-UHFFFAOYSA-N,GKDXYAILAADFII,O=C(NC(=O)c1csnn1)Nc1ccccc1Cl,geom_drugs,True,batch6,0.9030070900917052,0.0176239293068647,0.0418175794184207,0.0
GKEOZRFZPOMNLN-UHFFFAOYSA-N,GKEOZRFZPOMNLN,CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=O,geom_drugs,True,batch6,1.0,0.0146255437284708,0.1157380118966102,0.0
GKHGYBSFLVZHND-UHFFFAOYSA-N,GKHGYBSFLVZHND,CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.6079202890396118
GKIAWSXZHIOODH-UHFFFAOYSA-N,GKIAWSXZHIOODH,COc1cccc(NC(=O)Nc2cccnc2)c1,geom_drugs,True,batch6,0.7716982960700989,0.0144749339669942,0.0439593344926834,0.2991815209388733
GKJSEQLYEXRVOH-UHFFFAOYSA-N,GKJSEQLYEXRVOH,Cc1ccc(Cl)cc1N1CCN(S(C)(=O)=O)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7679990530014038
GKNMUCPEXSCGKC-UHFFFAOYSA-N,GKNMUCPEXSCGKC,O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6091495156288147
GKTWZSSLHGEQLI-UHFFFAOYSA-N,GKTWZSSLHGEQLI,CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.4030085802078247
GKVPEOCSGKCLDC-UHFFFAOYSA-N,GKVPEOCSGKCLDC,Cc1ccc(NNC(=O)c2ccno2)cc1C,geom_drugs,True,batch6,0.8973469734191895,0.0272205434739589,0.0464790202677249,0.3723271787166595
GKYHRTGSXHRSTI-UHFFFAOYSA-N,GKYHRTGSXHRSTI,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Cl,geom_drugs,True,batch6,0.93301922082901,0.0,0.0,0.5107515454292297
GLAVCDLFQQONEK-UHFFFAOYSA-O,GLAVCDLFQQONEK,Cc1ccccc1C(=O)NCC[NH+]1CCOCC1,geom_drugs,True,batch6,1.0,0.1282005310058593,0.1293330639600753,0.7081853747367859
GLFMDONDHUBQQQ-UHFFFAOYSA-N,GLFMDONDHUBQQQ,O=C(NCCCn1ccnc1)c1ccccc1F,geom_drugs,True,batch6,1.0,0.1473379880189895,0.1933512687683105,0.7816272377967834
GLGGGCDIWVEYRY-UHFFFAOYSA-N,GLGGGCDIWVEYRY,CC(C)c1ccc(NC(=O)c2cc(Br)ccc2Br)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3714039027690887
GLGNCWRNFKYAJB-UHFFFAOYSA-N,GLGNCWRNFKYAJB,Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)nc1,geom_drugs,True,batch6,0.9670400023460388,0.0,0.0,0.3614444136619568
GLIPOXGSPUGDQO-UHFFFAOYSA-N,GLIPOXGSPUGDQO,Cc1cc(C)c(NC(=O)Nc2ccccc2C)c(Cl)c1,geom_drugs,True,batch6,0.9711086750030518,0.0425194390118122,0.0428172387182712,0.4758658111095428
GLQZENBZZYOGTK-UHFFFAOYSA-N,GLQZENBZZYOGTK,CCC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,geom_drugs,True,batch6,0.9014156460762024,0.0002335273602511,0.0119938869029283,0.2881075441837311
GLRJYEQAQWEQIO-UHFFFAOYSA-N,GLRJYEQAQWEQIO,Cc1nc2ccc(NC(=S)N3CCC(C)CC3)cc2nc1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.2645227611064911
GLTLJCTYZPHAOU-UHFFFAOYSA-N,GLTLJCTYZPHAOU,CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2,geom_drugs,True,batch6,1.0,0.0625474452972412,0.1257725805044174,0.0
GLVLSSZNTVHYRE-UHFFFAOYSA-N,GLVLSSZNTVHYRE,Cc1ccc(C)c(N(Cc2ccccc2F)S(C)(=O)=O)c1,geom_drugs,True,batch6,0.9698926210403442,0.0,0.0,0.0
GLYFDHRNAYDSSU-VGOFMYFVSA-N,GLYFDHRNAYDSSU,O=C(N/N=C/c1ccc(Br)s1)c1ccccn1,geom_drugs,True,batch6,0.59416264295578,0.0,0.0,0.4835414886474609
GMBAOUBLIFVPAH-UHFFFAOYSA-O,GMBAOUBLIFVPAH,Cc1cc([NH2+]c2ccc3c(c2)OCCO3)c2cc(Cl)ccc2n1,geom_drugs,True,batch6,0.9711086750030518,8.657681610202417e-05,0.1587329804897308,0.0830222442746162
GMCVYRQDJDRNOY-UHFFFAOYSA-N,GMCVYRQDJDRNOY,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccco1,geom_drugs,True,batch6,1.0,0.0119805047288537,0.0119809443131089,0.7915819883346558
GMGCTYFZJPQQNA-UHFFFAOYSA-N,GMGCTYFZJPQQNA,COc1ccccc1CC(=O)Nc1ncc(C)s1,geom_drugs,True,batch6,1.0,0.0,0.0,0.8265982270240784
GNCXAVSTKVWZCH-UHFFFAOYSA-N,GNCXAVSTKVWZCH,CCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch6,1.0,0.1063794195652008,0.1316270381212234,0.4868813455104828
GNFKKJQYSSAUIR-UHFFFAOYSA-N,GNFKKJQYSSAUIR,O=C(CC(=O)c1ccccc1O)c1cccc(F)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3276599645614624
GNJDVXPUAFNLMH-UHFFFAOYSA-N,GNJDVXPUAFNLMH,CCOP(=O)(c1ccccc1)C1(O)CCCCC1,geom_drugs,True,batch6,0.7279486656188965,0.0,0.0,0.3410464525222778
GNTOWMPKVJTUBJ-UHFFFAOYSA-N,GNTOWMPKVJTUBJ,OCCN(Cc1ccccc1)Cc1ccc(F)c(F)c1,geom_drugs,True,batch6,1.0,0.1382289081811905,0.1486988812685012,0.7691836357116699
GNUQRBYVCIMPBV-UHFFFAOYSA-N,GNUQRBYVCIMPBV,Clc1cccc(OCCCN2CCCC2)c1Cl,geom_drugs,True,batch6,1.0,0.0070258011110126,0.1448701471090316,0.2570171654224396
GNYVZJXAVMJYCL-UHFFFAOYSA-N,GNYVZJXAVMJYCL,Clc1ccccc1CN1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.1204754933714866,0.1344102174043655,0.7161222100257874
GOGQDCIJVVABFA-UHFFFAOYSA-N,GOGQDCIJVVABFA,O=C1CN(C(=O)c2ccccc2F)C(c2ccc(F)cc2)c2cc(F)ccc2N1,geom_drugs,True,batch6,0.8961308598518372,0.0,0.0,0.4327665865421295
GONVYAOQFZRFPH-UHFFFAOYSA-N,GONVYAOQFZRFPH,c1ccc(-c2ccc(CN3CCSCC3)cc2)cc1,geom_drugs,True,batch6,1.0,0.1371461004018783,0.138305589556694,0.3203477263450622
GOVPZEAQRYNQLF-UHFFFAOYSA-N,GOVPZEAQRYNQLF,O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2819039225578308
GOVWOKSKFSBNGD-UHFFFAOYSA-N,GOVWOKSKFSBNGD,CCOc1cc(NC(C)=O)ccc1C(=O)OC,geom_drugs,True,batch6,1.0,0.047259259968996,0.0472977645695209,0.0
GPBSBDSLSDUSOK-UHFFFAOYSA-N,GPBSBDSLSDUSOK,CCN1CCN(c2nc(C)nc3c2sc(=S)n3C)CC1,geom_drugs,True,batch6,0.4466391503810882,0.001163235399872,0.1287129521369934,0.5506607890129089
GPGODZUAJFJQAG-UHFFFAOYSA-N,GPGODZUAJFJQAG,CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O,geom_drugs,True,batch6,0.8718238472938538,0.025724921375513,0.0275766942650079,0.6784688234329224
GPQUXOUXTPZOCO-UHFFFAOYSA-N,GPQUXOUXTPZOCO,C=CCc1cc(Cl)ccc1OCCn1ccnc1,geom_drugs,True,batch6,1.0,0.1598047465085983,0.1936027258634567,0.5589854717254639
GQFZLJRGKIQDLL-UHFFFAOYSA-N,GQFZLJRGKIQDLL,Cc1cc(C)c2c(CN3CCN(C)CC3)cc(=O)oc2c1,geom_drugs,True,batch6,0.953302562236786,0.0684761404991149,0.0759099349379539,0.5843750238418579
GQOJNANEHBJQSV-UHFFFAOYSA-N,GQOJNANEHBJQSV,S=C(NCc1ccccn1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.0
GRBAKSLVUDVPCZ-GQCTYLIASA-O,GRBAKSLVUDVPCZ,C[NH+]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch6,1.0,0.0528720021247863,0.1353107839822769,0.0
GRHJWSCCVQIJAK-UHFFFAOYSA-N,GRHJWSCCVQIJAK,COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.1637883186340332
GRJCSCJLZPJXES-UHFFFAOYSA-N,GRJCSCJLZPJXES,O=S(=O)(c1ccc(Cl)cc1)c1cc(O)ccc1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.2595964670181274
GRPCZFMZJNESBJ-UHFFFAOYSA-N,GRPCZFMZJNESBJ,O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3776580095291137
GRRMYNPKPCAPRC-UHFFFAOYSA-N,GRRMYNPKPCAPRC,O=C(CC1CCCCC1)NCc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
GSJAZOQOBWDOOP-UHFFFAOYSA-N,GSJAZOQOBWDOOP,O=C1NCCCC1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,1.0,0.000289326562779,0.0121848955750465,0.1779437363147735
GSJKSAXRWCGEOK-UHFFFAOYSA-N,GSJKSAXRWCGEOK,CC(C)(C)NC(=S)NC(=O)C12CCC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.2515909075736999
GSRQZYMOIWRXKG-UHFFFAOYSA-N,GSRQZYMOIWRXKG,Cc1nc2ccccc2c(=O)n1NC(=O)C1CC1C,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.6239562034606934
GTGKRELIYKLBLP-UHFFFAOYSA-N,GTGKRELIYKLBLP,CCCN1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch6,1.0,0.0141415307298302,0.0583613701164722,0.0
GTIPOTZCGMMSEG-UHFFFAOYSA-N,GTIPOTZCGMMSEG,CN1CCc2[nH]c3ccc(C(=O)NN)cc3c2C1,geom_drugs,True,batch6,0.9410965442657472,0.0483174286782741,0.1522067189216613,0.4259498715400696
GTIRIHGUGCXBFH-UHFFFAOYSA-N,GTIRIHGUGCXBFH,CC(C)(C)c1ccccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.3529833257198334
GTLHXYRHGPVLGD-UHFFFAOYSA-N,GTLHXYRHGPVLGD,CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch6,1.0,0.0165295470505952,0.1396922320127487,0.2999539077281952
GTOXAMZVMQGAKT-ZHACJKMWSA-N,GTOXAMZVMQGAKT,O=C(/C=C/c1ccccc1Cl)NCc1ccccc1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.0
GTSZOALKUXJYBO-ZDUSSCGKSA-N,GTSZOALKUXJYBO,CCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,geom_drugs,True,batch6,0.6967204213142395,0.0007951008155941,0.0452921204268932,0.0
GUANMYOBVNIING-UHFFFAOYSA-N,GUANMYOBVNIING,CN1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,geom_drugs,True,batch6,1.0,0.0264966618269681,0.1386197060346603,0.1252375245094299
GUHSDYKJSKLWJF-UHFFFAOYSA-N,GUHSDYKJSKLWJF,N#CCc1nn(-c2ccccc2)c(N)c1C#N,geom_drugs,True,batch6,0.7935730814933777,0.0,0.0,0.2628735899925232
GUJWAXMUGHECFO-XNTDXEJSSA-N,GUJWAXMUGHECFO,O=C(N/N=C/C1CCCCC1)c1ccccn1,geom_drugs,True,batch6,0.927359104156494,0.0,0.0,0.2651644647121429
GUNZDCMPLFKZOR-UHFFFAOYSA-N,GUNZDCMPLFKZOR,O=C(NC1CCCC1)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch6,0.8235852122306824,0.0,0.0,0.5504459738731384
GUOULBGJUKMEJG-UHFFFAOYSA-N,GUOULBGJUKMEJG,CCn1ccc(C(=O)Nc2ccccc2SC)n1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0241575092077255
GUPZBIGQCYROAY-UHFFFAOYSA-N,GUPZBIGQCYROAY,C=CCNC(=O)Nc1ccc2oc(C)nc2c1,geom_drugs,True,batch6,0.8195165395736694,0.0393362343311309,0.0436361320316791,0.6867939233779907
GUURNUUYOORXRM-WJDWOHSUSA-N,GUURNUUYOORXRM,N#C/C(=C/c1ccccc1)C(=O)NCc1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3034427464008331
GUYBVLYAQQGDQY-UHFFFAOYSA-N,GUYBVLYAQQGDQY,Cc1ccc(C(=O)NC(N2CCCC2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.4232380092144012
GVCRVIWLIVSDJW-UHFFFAOYSA-N,GVCRVIWLIVSDJW,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccco1,geom_drugs,True,batch6,0.9589627385139464,0.0,0.0,0.279191255569458
GVIXIGMFCWFWJS-UHFFFAOYSA-N,GVIXIGMFCWFWJS,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.2742461860179901
GVOPYDWCVPDXKU-UHFFFAOYSA-N,GVOPYDWCVPDXKU,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.2717249095439911
GVPPDDXIRDEOQT-UHFFFAOYSA-N,GVPPDDXIRDEOQT,COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.2970778346061706
GVUYYZWLSFEMFT-UHFFFAOYSA-N,GVUYYZWLSFEMFT,O=C1CN(S(=O)(=O)c2ccccc2C(F)(F)F)CCN1,geom_drugs,True,batch6,0.4507078230381012,0.0001915063185151,0.012094815261662,0.2150725126266479
GWASMUQLLWRMND-UHFFFAOYSA-N,GWASMUQLLWRMND,C=CCNC(=O)COc1cc(C)cc(C)c1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.1508030146360397
GWGAGRASMJECQT-UHFFFAOYSA-N,GWGAGRASMJECQT,Cn1cccc1C(=O)C(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
GWMWOXZHEHPRGN-UHFFFAOYSA-N,GWMWOXZHEHPRGN,COc1ccccc1CNC(=O)c1ccc(Br)o1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7053539752960205
GWWMHBPEAPAKET-LCYFTJDESA-N,GWWMHBPEAPAKET,Cc1ccc(N=C2NC(=O)S/C2=C\c2ccco2)cc1,geom_drugs,True,batch6,1.0,0.0511555224657058,0.0581751428544521,0.7795001268386841
GXJHMBNEICRXTQ-UHFFFAOYSA-N,GXJHMBNEICRXTQ,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1F,geom_drugs,True,batch6,0.9439491033554076,0.0891181007027626,0.0903583094477653,0.6241896748542786
GXKHEWGQIZFJCT-UHFFFAOYSA-N,GXKHEWGQIZFJCT,CCN(CC)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O,geom_drugs,True,batch6,0.598231315612793,0.0,0.0,0.3387096524238586
GXKNSJVGSMLSLT-UHFFFAOYSA-N,GXKNSJVGSMLSLT,C=CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,geom_drugs,True,batch6,0.520400881767273,0.0,0.0,0.2314335256814956
GXPNSFDRGMRUJM-UHFFFAOYSA-N,GXPNSFDRGMRUJM,COc1ccccc1NC(=O)Nc1cccnc1,geom_drugs,True,batch6,1.0,0.019826803356409,0.0431492738425731,0.0
GYGSTSMEKSTQLN-UHFFFAOYSA-N,GYGSTSMEKSTQLN,Cc1ccc2c(C(=O)CN3CCCCC3)c(C)[nH]c2c1,geom_drugs,True,batch6,1.0,0.0674214586615562,0.1350768953561782,0.0978433936834335
GYPDAKCLDBDSFN-UHFFFAOYSA-N,GYPDAKCLDBDSFN,COC(=O)c1ccccc1NC(=S)N1CCOCC1,geom_drugs,True,batch6,0.5763565301895142,0.0100571746006608,0.0474596582353115,0.9085068702697754
GYQQNUGUMXRQHA-UHFFFAOYSA-N,GYQQNUGUMXRQHA,O=C(c1ccc(F)cc1)N1C2CCC1CC(O)(c1ccccc1F)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
GYQYYSLJMFFRTC-UHFFFAOYSA-N,GYQYYSLJMFFRTC,Cc1ccc2c(CN3CC(C)CC(C)C3)cc(=O)oc2c1,geom_drugs,True,batch6,1.0,0.0230333898216485,0.0664712786674499,0.3229540586471557
GZDKINYEFGXWJI-UHFFFAOYSA-N,GZDKINYEFGXWJI,Cc1nc2ccc(NC(=S)N3CCCC3)cc2nc1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.679240882396698
GZENKSODFLBBHQ-ILSZZQPISA-N,GZENKSODFLBBHQ,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,geom_drugs,True,batch6,1.0,0.0,0.0,0.3696178197860718
GZHJDXCKHQLJST-UHFFFAOYSA-N,GZHJDXCKHQLJST,COc1ccccc1C1=NC(c2ccc(F)cc2)N=C1C,geom_drugs,True,batch6,0.8920621871948242,0.0,0.0,0.7688261270523071
GZKHVEWXJMRSFD-UHFFFAOYSA-N,GZKHVEWXJMRSFD,Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.6897147297859192
GZKKTOQLZKKUAZ-UHFFFAOYSA-N,GZKKTOQLZKKUAZ,O=C(Nc1cccnc1)c1noc2c1CCCC2,geom_drugs,True,batch6,1.0,0.0,0.0,0.7476091980934143
GZLOTHTYTAVNKZ-UHFFFAOYSA-N,GZLOTHTYTAVNKZ,Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1Cl,geom_drugs,True,batch6,0.8333140015602112,0.0,0.0,0.2258385121822357
GZOSMCIZMLWJML-UHFFFAOYSA-N,GZOSMCIZMLWJML,CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,geom_drugs,True,batch6,1.0,0.0,0.0,0.763249933719635
GZYUDHXKSRDTIM-UHFFFAOYSA-N,GZYUDHXKSRDTIM,O=C(NC1CCCC1)C1CCC(=O)N1C1CCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2721769511699676
GZZRKHUEVMVVTG-UHFFFAOYSA-N,GZZRKHUEVMVVTG,COc1ccc(NC(=O)C2CCC(=O)N2)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.1831461489200592
HADUQTYHPKJXOZ-UHFFFAOYSA-N,HADUQTYHPKJXOZ,COc1ccc(NC(=O)N2CCCC2)cc1OC,geom_drugs,True,batch6,1.0,0.0243808627128601,0.0432738326489925,0.3581508994102478
HAIOHCJEVXNRSA-UHFFFAOYSA-N,HAIOHCJEVXNRSA,COC(=O)Cc1nc(Nc2ccccc2)sc1C,geom_drugs,True,batch6,0.8454599976539612,0.0358243286609649,0.0439631417393684,0.4154110848903656
HASWXPLKOTWWLU-UHFFFAOYSA-N,HASWXPLKOTWWLU,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch6,1.0,0.004136876668781,0.0126042105257511,0.1460625976324081
HAUSGRVPECZHPC-UHFFFAOYSA-N,HAUSGRVPECZHPC,O=C(Nc1ccc(Cl)cc1)C1=Cc2ccccc2OC1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.2230724543333053
HAWZFOWNEJPNSA-UHFFFAOYSA-N,HAWZFOWNEJPNSA,CC(Oc1ccccc1Cl)C(=O)N1CCCN(C)CC1,geom_drugs,True,batch6,1.0,0.0924885347485542,0.1318980455398559,0.3822530806064605
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HBHDQNPFGNFTOS-UHFFFAOYSA-O,HBHDQNPFGNFTOS,CC1CCCCC1[NH+]1CCN(C(=O)c2cccc(F)c2)CC1,geom_drugs,True,batch6,1.0,0.0201465785503387,0.1145199611783027,0.1382109075784683
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HBIYEOOCMHOAON-UHFFFAOYSA-N,HBIYEOOCMHOAON,Cc1c(Br)cc(C(=O)NCc2ccco2)c(C)c1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
HBMGOHRZTKLBMN-UHFFFAOYSA-N,HBMGOHRZTKLBMN,Nc1cc2c(cc1C(=O)c1cccc(Br)c1)OCCO2,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.3375667929649353
HBYFHURSCVIIAA-UHFFFAOYSA-N,HBYFHURSCVIIAA,Cc1cc(C)c(S(=O)(=O)N(C)c2ccccc2)c(C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2293289601802826
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HCKBOQXEKJNSSC-UHFFFAOYSA-N,HCKBOQXEKJNSSC,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.4192997515201568
HCKYKHCYEMWAEH-UHFFFAOYSA-N,HCKYKHCYEMWAEH,CC(CC(=O)NC1CCSC1=O)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
HCMKVIOGFVMBKT-MHWRWJLKSA-N,HCMKVIOGFVMBKT,CCCCNC(=S)N(C)/N=C/c1ccccc1F,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
HDDNYFLPWFSBLN-UHFFFAOYSA-N,HDDNYFLPWFSBLN,Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1,geom_drugs,True,batch6,1.0,0.009008995257318,0.0799408480525016,0.9928646087646484
HDIATYRQMGATFD-UHFFFAOYSA-N,HDIATYRQMGATFD,O=C(Nc1ccc(OC(F)F)cc1)c1ccccn1,geom_drugs,True,batch6,1.0,0.0005620841984637,0.005356129258871,0.7165147662162781
HDKRZXDIYXUOPS-UHFFFAOYSA-N,HDKRZXDIYXUOPS,CCOc1c(Nc2ccccc2O)c(=O)c1=O,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.0
HDLXYJHGMZNPGE-UHFFFAOYSA-N,HDLXYJHGMZNPGE,O=C(NCCc1ccc(Cl)cc1Cl)c1cccnc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.290416270494461
HDVWKTYIEHQLNX-UHFFFAOYSA-N,HDVWKTYIEHQLNX,C1CCc2c(nc3nnnn3c2NC2CCCC2)C1,geom_drugs,True,batch6,0.7976417541503906,0.0,0.0,0.3069705963134765
HDXHTXLZVQLIJF-GHXNOFRVSA-N,HDXHTXLZVQLIJF,Cc1ccc(C(=O)/C=C2\NCC(C)NC2=O)cc1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.0
HECYQAMBHBDMRR-UHFFFAOYSA-N,HECYQAMBHBDMRR,CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O,geom_drugs,True,batch6,1.0,0.0,0.0,0.4027648568153381
HEDPHYBSAFDLCC-UHFFFAOYSA-N,HEDPHYBSAFDLCC,CCOc1ccccc1NC(=O)c1csc(C)c1C,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.3858375549316406
HEGFYORJGIMDIA-UHFFFAOYSA-N,HEGFYORJGIMDIA,CCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.9523781538009644
HENUXILFJOCRKP-UHFFFAOYSA-N,HENUXILFJOCRKP,CC(NC(=S)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
HERFNNTYFIIIDQ-DIMJTDRSSA-N,HERFNNTYFIIIDQ,CN1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.4670387506484985
HEUBAVZAMIRYAO-FNORWQNLSA-N,HEUBAVZAMIRYAO,O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.9645710587501526
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HFCNTKAOBXLYII-UHFFFAOYSA-N,HFCNTKAOBXLYII,Cc1cccc(NC2=NCC(=O)N2Cc2ccccc2)c1,geom_drugs,True,batch6,0.8714034557342529,0.0076295603066682,0.0466791279613971,0.1689236909151077
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HFHNNWOAIVDJRA-UHFFFAOYSA-N,HFHNNWOAIVDJRA,CC(=O)c1ccc(NC(=S)N2C(C)CCCC2C)cc1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.3566162884235382
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HFPQVHANMLDDIF-UHFFFAOYSA-N,HFPQVHANMLDDIF,CN(C)C(=O)c1cc(C(=O)c2ccccc2)c[nH]1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7536051869392395
HFQQRNXBYMJTFS-UHFFFAOYSA-N,HFQQRNXBYMJTFS,CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CS1,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.3100779056549072
HFRFLLYLVAKRMZ-UHFFFAOYSA-O,HFRFLLYLVAKRMZ,CC[N+](C)(CC)CC(=O)Nc1c(C)cccc1C,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.4544284343719482
HFYQEBCSVICKGI-UHFFFAOYSA-N,HFYQEBCSVICKGI,CN(C)c1cccc(NC(=O)Cc2ccc(F)cc2)c1,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.3144804835319519
HGDSLNZEAMZIPF-UHFFFAOYSA-N,HGDSLNZEAMZIPF,O=C(NC(=S)Nc1ccccc1F)C1CCCCC1,geom_drugs,True,batch6,0.8754721879959106,0.0,0.0,0.0
HGFPZZHYJCKJAW-UHFFFAOYSA-N,HGFPZZHYJCKJAW,CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch6,0.3988208770751953,0.0002302551147295,0.010282615199685,0.3442434072494507
HGHXQEAQLCPUAU-AWNIVKPZSA-N,HGHXQEAQLCPUAU,O=C(N/N=C/c1ccccc1)c1[nH]ncc1Br,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.7894107699394226
HGJJQHRXALWIFN-UHFFFAOYSA-N,HGJJQHRXALWIFN,CC(=O)Nc1nc(CC(=O)c2ccccc2)cs1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.3080129325389862
HGMCYWGOKQCRQD-OMCISZLKSA-N,HGMCYWGOKQCRQD,Oc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.7735390663146973
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HHMUVBXNEVEUBZ-UHFFFAOYSA-N,HHMUVBXNEVEUBZ,Cc1ccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CCN(C)CC3)cc1,geom_drugs,True,batch6,0.7716982960700989,6.722690886817873e-05,0.1387146413326263,0.1420069187879562
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HHQJBWYXBWOFJY-UHFFFAOYSA-N,HHQJBWYXBWOFJY,CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2,geom_drugs,True,batch6,1.0,2.910877356043784e-06,0.0462028384208679,0.2371861785650253
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HHRYLAJXDNMLIG-UHFFFAOYSA-N,HHRYLAJXDNMLIG,Cc1nc2ccccc2c(=O)n1NS(C)(=O)=O,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.3271905183792114
HHUZFLGLWQOCPN-UHFFFAOYSA-N,HHUZFLGLWQOCPN,Cc1cccc(Nc2nc(CC(=O)O)cs2)c1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.4718243777751922
HHZGAMUEDOQGOH-UHFFFAOYSA-N,HHZGAMUEDOQGOH,CNC(=S)NC1CC2CCCC(C1)N2CC(C)C,geom_drugs,True,batch6,1.0,0.0382036790251731,0.1014406234025955,0.8016703724861145
HICAHGBDBXACIR-UHFFFAOYSA-N,HICAHGBDBXACIR,CCCCNC(=S)Nc1cccc2cnccc12,geom_drugs,True,batch6,0.7757669687271118,0.0,0.0,0.0
HIDCDSHFIITFOM-UHFFFAOYSA-N,HIDCDSHFIITFOM,O=C1C(Cc2ccccc2)NC(=S)N1c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3445916175842285
HIIYQZLCLRSUGB-VXLYETTFSA-N,HIIYQZLCLRSUGB,CC1CCCC(C)N1/N=C/c1c[nH]c2ccc(Br)cc12,geom_drugs,True,batch6,0.7709025740623474,0.0,0.0,0.1091428399085998
HJONGOISUBFXTA-UHFFFAOYSA-N,HJONGOISUBFXTA,O=C(NCCc1ccccc1)c1ccc(=O)oc1,geom_drugs,True,batch6,1.0,0.0017005411209538,0.0476773306727409,0.3039110898971557
HJOUPSHCKZTNEX-UHFFFAOYSA-N,HJOUPSHCKZTNEX,C=CCNC(=S)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.8058127164840698
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HKFQWVNXFLVADC-UHFFFAOYSA-N,HKFQWVNXFLVADC,CCc1cc(C(=O)NC(C)C2CCCO2)cs1,geom_drugs,True,batch6,0.6979365348815918,0.0,0.0,0.2778900861740112
HKIQOCYTXZPZHS-UHFFFAOYSA-N,HKIQOCYTXZPZHS,Cc1cc(C)cc(N2C(=O)CC(n3ccnc3)C2=O)c1,geom_drugs,True,batch6,1.0,0.0819228142499923,0.193168044090271,0.4361938536167145
HKXXHBVHHUSSCR-UHFFFAOYSA-O,HKXXHBVHHUSSCR,CCc1n[n+](CC(=O)c2ccccc2)c(N)s1,geom_drugs,True,batch6,0.8454599976539612,0.1212174743413925,0.1270874887704849,0.7366509437561035
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HLESNLDLVYVEGQ-UHFFFAOYSA-N,HLESNLDLVYVEGQ,S=C(NCCCc1ccccc1)Nc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.2391209155321121
HLNLBEFKHHCAMV-UHFFFAOYSA-N,HLNLBEFKHHCAMV,O=C(O)c1ccccc1NCCc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5045793652534485
HLSOZRZUJWWITG-UHFFFAOYSA-N,HLSOZRZUJWWITG,O=C(NC(=S)Nc1ncccn1)c1ccccc1Br,geom_drugs,True,batch6,0.818720817565918,0.0,0.0,0.2184685319662094
HLTRDHFTOQWSQK-UHFFFAOYSA-N,HLTRDHFTOQWSQK,N#CCNC1CC(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch6,1.0,0.0,0.0,0.8366110920906067
HMBHKNIYYMYGNM-CQSZACIVSA-N,HMBHKNIYYMYGNM,CN1CCC(=O)N([C@H](CC#N)c2ccccc2)CC1,geom_drugs,True,batch6,0.9970521926879884,0.0029035664629191,0.1267934292554855,0.1777874082326889
HMLZCLRZWXJAMW-UHFFFAOYSA-N,HMLZCLRZWXJAMW,Fc1ccccc1N1CCN(Cc2cccnc2)CC1,geom_drugs,True,batch6,1.0,0.1178666651248931,0.1436343044042587,0.457253098487854
HMVYQZGBIRVSTE-UHFFFAOYSA-N,HMVYQZGBIRVSTE,COc1ccc(C)cc1NC(=O)c1cc2c(s1)CCC2,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.3173703551292419
HNBBGSTWEMABFO-UHFFFAOYSA-N,HNBBGSTWEMABFO,COc1cc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)c(Cl)cc1Cl,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.7556002736091614
HNQJBAIRULVARP-UHFFFAOYSA-N,HNQJBAIRULVARP,O=C(Cc1ccc(Br)cc1)NC1CCSC1=O,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
HNUWZXLIDZMNOM-UHFFFAOYSA-N,HNUWZXLIDZMNOM,O=[N+]([O-])c1ccc(Cl)c(NC2=NCCCCC2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3856123685836792
HNWYYHNINIJIQN-UHFFFAOYSA-O,HNWYYHNINIJIQN,C(#Cc1ccccc1)C[NH+]1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,1.0,0.0862430557608604,0.1363388448953628,0.3293118476867676
HNXUFSCYMGRISB-UHFFFAOYSA-N,HNXUFSCYMGRISB,CC(C)Oc1ccc(C2CCC(=O)NC2=O)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
HOEXVBPHVLLGQO-UHFFFAOYSA-N,HOEXVBPHVLLGQO,Cc1ccc(CNC(=O)c2cc(Cl)cc(Cl)c2)n1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.2805960476398468
HOGKDEGSFNCKPD-UHFFFAOYSA-N,HOGKDEGSFNCKPD,Cc1ccc(NC(=O)NCc2ccccn2)cc1,geom_drugs,True,batch6,0.94516521692276,0.0333565771579742,0.0425318144261837,0.5523805022239685
HOJHZQQZPMXZSD-UHFFFAOYSA-N,HOJHZQQZPMXZSD,O=C(NC(=S)Nc1ccc(Br)cc1)C1CCC1,geom_drugs,True,batch6,0.6501182317733765,0.0,0.0,0.0
HOLKTXAAWDFALQ-UHFFFAOYSA-N,HOLKTXAAWDFALQ,CC(NC(=O)NNC(N)=S)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch6,0.750664234161377,0.009695834480226,0.0215524118393659,0.7121405005455017
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HONHEYAHVCHWRR-UHFFFAOYSA-N,HONHEYAHVCHWRR,COC(=O)NNC(=O)Cc1cccc2ccccc12,geom_drugs,True,batch6,0.6719930768013,0.0155222387984395,0.0451532155275344,0.2331758290529251
HOOQTFSDOOFFQQ-WEVVVXLNSA-N,HOOQTFSDOOFFQQ,N#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NC1CC1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.5788371562957764
HOSOYLASWSYYAN-QLKAYGNNSA-N,HOSOYLASWSYYAN,O=C1CSC(=S)N1/N=C/c1cc(Br)c(O)c(Br)c1,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.2297037243843078
HOUPCYIHAUIMND-BQYQJAHWSA-N,HOUPCYIHAUIMND,O=C1CC(/C=C/c2cccnc2)=Nc2ccccc2N1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1927356570959091
HOVCROQIMPRSPR-UHFFFAOYSA-N,HOVCROQIMPRSPR,Cc1noc(C)c1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.2384009808301925
HPBHOJNKSYJCRT-UHFFFAOYSA-O,HPBHOJNKSYJCRT,CCOC(=O)C1=CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,0.9751774072647096,0.0815835669636726,0.0839890241622924,0.6212130188941956
HPCURGKCICSZMM-UHFFFAOYSA-O,HPCURGKCICSZMM,Fc1ccc(N2CC[NH+](Cc3ccccn3)CC2)cc1,geom_drugs,True,batch6,1.0,0.1308446079492569,0.1309792101383209,0.5254594087600708
HPCYQEAGRMZXIP-UHFFFAOYSA-N,HPCYQEAGRMZXIP,O=C1NN=C(c2ccc(Br)cc2)CC1c1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2202327400445938
HPDLBSMPPLUKAM-UHFFFAOYSA-N,HPDLBSMPPLUKAM,C=CCN=C(NC#N)SCc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.2555755376815796
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HPVXHZLIZADOQV-UHFFFAOYSA-N,HPVXHZLIZADOQV,Cc1ccc(C2(CCN)CCOC(C(C)C)C2)cc1,geom_drugs,True,batch6,1.0,0.0115835992619395,0.1322852522134781,0.2966532707214355
HPXHULGVLHRRJX-UHFFFAOYSA-N,HPXHULGVLHRRJX,CCc1ccccc1NC(=O)c1cc2sccc2n1C,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.3011220097541809
HPYGVQVYBLTAJP-UHFFFAOYSA-N,HPYGVQVYBLTAJP,CC(C)c1ccc(N2C=Nc3ccc(C(C)C)cc3C2)cc1,geom_drugs,True,batch6,1.0,0.0181867536157369,0.1702670753002166,0.0
HQDKLCORJIEXRD-UHFFFAOYSA-N,HQDKLCORJIEXRD,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,geom_drugs,True,batch6,0.7238799929618835,0.0,0.0,0.0
HQJBZJCRZFXVKG-UHFFFAOYSA-N,HQJBZJCRZFXVKG,CCc1cccc(C)c1NS(=O)(=O)c1cccs1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.0
HQTDWJBBKDHVQK-UHFFFAOYSA-N,HQTDWJBBKDHVQK,O=C(NC1CCCCC1)n1c(=O)oc2ccccc21,geom_drugs,True,batch6,1.0,0.0154216699302196,0.0433390997350215,0.0
HQVZOORKDNCGCK-UHFFFAOYSA-N,HQVZOORKDNCGCK,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0779713913798332
HQXSFHZYGCXGAO-UHFFFAOYSA-N,HQXSFHZYGCXGAO,COc1cc(OC)cc(C2(C#N)CCN(C)CC2)c1,geom_drugs,True,batch6,1.0,0.1209054887294769,0.1355661004781723,0.719275712966919
HRBNRYAYRGUGDR-VXLYETTFSA-N,HRBNRYAYRGUGDR,C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F,geom_drugs,True,batch6,0.9208582043647766,0.0,0.0,0.1088586747646331
HRCGNUFNBJBUDJ-OZJVIUOXSA-N,HRCGNUFNBJBUDJ,CC1=CN2C(=N)/C(=C/c3ccc(C)o3)C(=O)N=C2S1,geom_drugs,True,batch6,0.8154478669166565,0.0,0.0,0.0
HRJOTRRWVWANLF-RQZCQDPDSA-N,HRJOTRRWVWANLF,CCCCNC(=S)N(C)/N=C/c1c(F)cccc1F,geom_drugs,True,batch6,0.9208582043647766,0.0,0.0,0.2519567608833313
HRKGWPYFZAQHNA-UHFFFAOYSA-N,HRKGWPYFZAQHNA,CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C,geom_drugs,True,batch6,0.8714034557342529,0.0010953878518193,0.0416811890900135,0.1975567787885666
HRRREESSBPWQTF-VOTSOKGWSA-N,HRRREESSBPWQTF,O=C(/C=C/c1ccco1)NC(=S)N1CCCCC1,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.0
HRVAOEIHXVWEDU-UHFFFAOYSA-N,HRVAOEIHXVWEDU,Cc1c(Cl)cccc1NC(=S)NCCC(C)C,geom_drugs,True,batch6,0.8333140015602112,0.0,0.0,0.0
HRYJRDFXQFQHIW-UHFFFAOYSA-N,HRYJRDFXQFQHIW,CC1CCN(CC(=O)c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch6,1.0,0.0547930300235748,0.1251316368579864,0.0
HSBFMPCYFMWBFX-UHFFFAOYSA-N,HSBFMPCYFMWBFX,O=C1NC(=Nc2ccc(F)cc2)SC1Cc1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
HSHZCFOTJMOBTK-UHFFFAOYSA-N,HSHZCFOTJMOBTK,C=CCNC(=O)Nc1ccc2nc(C)sc2c1,geom_drugs,True,batch6,0.7935730814933777,0.0433539077639579,0.0433988720178604,0.6179201006889343
HSKOYGRUWIFMGW-UHFFFAOYSA-N,HSKOYGRUWIFMGW,Brc1ccccc1OCCCN1CCOCC1,geom_drugs,True,batch6,1.0,0.1118728443980217,0.1258673816919326,0.7937440872192383
HSLJICOYFKROTA-UHFFFAOYSA-N,HSLJICOYFKROTA,COc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch6,0.6979365348815918,0.0,0.0,0.2533734440803528
HSMMEMZHOUCNPB-UHFFFAOYSA-N,HSMMEMZHOUCNPB,CCOC(=O)c1ccccc1NC(=O)COC,geom_drugs,True,batch6,0.6201061010360718,0.0430771000683307,0.0455259270966053,0.5614880323410034
HSQHWPSYSKDHBM-KEKZHRQWSA-N,HSQHWPSYSKDHBM,CC(C)NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,geom_drugs,True,batch6,1.0,0.0,0.0,0.1244535148143768
HTCBVVCNZBVWFQ-UHFFFAOYSA-N,HTCBVVCNZBVWFQ,CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,geom_drugs,True,batch6,0.6971408128738403,0.0,0.0,0.5999979376792908
HTDANJHFONQUSL-UHFFFAOYSA-N,HTDANJHFONQUSL,COc1ccc(NC(=O)Nc2cccs2)cc1Cl,geom_drugs,True,batch6,0.8333140015602112,0.0117592634633183,0.0439211800694465,0.2929966151714325
HTGGGQRKDDWKKW-UHFFFAOYSA-O,HTGGGQRKDDWKKW,CC(C[NH+]1CCCCC1)OC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch6,1.0,0.0193424038589,0.0687249228358268,0.2847196459770202
HUFJNHJDTBXYIW-CCEZHUSRSA-N,HUFJNHJDTBXYIW,C(=C\c1nc(N2CCCCCC2)c2ccccc2n1)/c1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0078139090910553,0.0907525345683097,0.0
HUFMZPMTGRJNFM-UHFFFAOYSA-O,HUFMZPMTGRJNFM,C[NH+](C)CCCOC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch6,1.0,0.078108325600624,0.0844139605760574,0.6422109007835388
HUGBQWPDXLPYNP-UHFFFAOYSA-N,HUGBQWPDXLPYNP,O=C1NC(=O)C2(COC(c3ccccc3Cl)OC2)S1,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.5909097790718079
HUNIOCFOSMILFU-GHXNOFRVSA-N,HUNIOCFOSMILFU,O=c1[nH]c(/C(Cl)=C/c2c(F)cccc2Cl)nc2cc(Cl)ccc12,geom_drugs,True,batch6,0.9934188723564148,0.0,0.0,0.3775933980941772
HUXDABLEJAOGSF-UHFFFAOYSA-N,HUXDABLEJAOGSF,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.3968196511268616
HUYYFZOLSHLWDH-UHFFFAOYSA-O,HUYYFZOLSHLWDH,Cc1cc(C)c([NH2+]C2=CC(=O)CC(C)(C)C2)c(C#N)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6237951517105103
HVJKOFIQTSADAR-UHFFFAOYSA-N,HVJKOFIQTSADAR,O=C(CSc1c[nH]c2ccccc12)NC1CCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3432486057281494
HVSIKBYHUDFOEQ-UHFFFAOYSA-N,HVSIKBYHUDFOEQ,CC(NC(=S)Nc1ccccc1OC(F)F)C(C)(C)C,geom_drugs,True,batch6,0.8535974025726318,0.0016554231988266,0.0048473882488906,0.6902749538421631
HVXXRYOVSSCAAY-UHFFFAOYSA-N,HVXXRYOVSSCAAY,Cc1ccc2c(c1)C(O)(c1c(C)[nH]c3ccccc13)C(=O)N2,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.498380571603775
HVYCNQRICXLIGH-UHFFFAOYSA-N,HVYCNQRICXLIGH,O=S(=O)(Nc1ccc2c3c(cccc13)CC2)c1ccc(F)cc1,geom_drugs,True,batch6,0.5970152020454407,0.0,0.0,0.6288318037986755
HWERWHYKXAXXAQ-LCYFTJDESA-N,HWERWHYKXAXXAQ,CC12CN3CCN(CC(C3)/C1=N/NC(N)=O)C2,geom_drugs,True,batch6,1.0,0.0615875385701656,0.0813503712415695,0.310859739780426
HWQVWHXYAUKTKH-UHFFFAOYSA-N,HWQVWHXYAUKTKH,Cn1c2ccccc2c(=O)c2ccc(C#CC3(O)CCCCC3)cc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.4156254231929779
HWRBKCKGDSRBJT-LZYBPNLTSA-N,HWRBKCKGDSRBJT,Cn1cccc1C(=O)N/N=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch6,0.8689863085746765,0.0,0.0,0.4673037528991699
HWSMDJRVANESDR-UHFFFAOYSA-N,HWSMDJRVANESDR,O=CN1CC(=O)N(c2ccccc2)c2c([nH]c3ccccc23)C1,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.3748068213462829
HXDWZDFNSJMYLB-UHFFFAOYSA-N,HXDWZDFNSJMYLB,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(F)cc1)CC(=O)N2,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.188842624425888
HXEJRTUYMAKBFM-UHFFFAOYSA-N,HXEJRTUYMAKBFM,CC(NC(=O)c1cc(F)c(F)cc1Cl)C1CC2CCC1C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.2448389083147049
HXENFQLJJLGJQN-UHFFFAOYSA-N,HXENFQLJJLGJQN,O=C(CSc1ccc2ccccc2c1)NC1CCCc2ccccc21,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.3551464080810547
HXHULZQVWUJWIV-PPVYKKJJSA-N,HXHULZQVWUJWIV,CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.7812323570251465
HXWMISNOXRZGTI-UHFFFAOYSA-N,HXWMISNOXRZGTI,O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1,geom_drugs,True,batch6,1.0,0.1445241272449493,0.1453524380922317,0.6440163254737854
HYGLTAJWAPXMKK-UHFFFAOYSA-N,HYGLTAJWAPXMKK,CC(SCc1ccccc1)C(=O)Nc1ccccc1F,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.4754752516746521
HYJJPUOKGYSAKZ-UHFFFAOYSA-N,HYJJPUOKGYSAKZ,CC(C)c1ccc2nc(NC(=O)C3CC3)sc2c1,geom_drugs,True,batch6,0.6679243445396423,0.0,0.0,0.2229053229093551
HYKUIGNVSBUUJB-UHFFFAOYSA-N,HYKUIGNVSBUUJB,O=C1NC2(CCCCCC2)N=C1c1ccc(Br)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
HYMBLDBPSJFVFA-ZETCQYMHSA-N,HYMBLDBPSJFVFA,COC(=O)[C@H](C)NC(=O)Nc1ccccc1F,geom_drugs,True,batch6,0.7238799929618835,0.024727476760745,0.0441145226359367,0.3289225697517395
HYUUOECEUSDWTC-UHFFFAOYSA-N,HYUUOECEUSDWTC,COC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,geom_drugs,True,batch6,0.8714034557342529,0.0328108631074428,0.0468535348773002,0.4432884752750397
HYVLRGLPMQAUPY-UHFFFAOYSA-N,HYVLRGLPMQAUPY,c1ccc2oc(C3=NNC(=NC4CC4)SC3)cc2c1,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.7194424867630005
HYWGSSJEACRWGV-UHFFFAOYSA-N,HYWGSSJEACRWGV,Cc1cc(S(=O)(=O)NC2CCCCC2)c(C)s1,geom_drugs,True,batch6,0.8017104268074036,0.0,0.0,0.4478490054607391
HZCADUPMUKWSCR-MDZDMXLPSA-N,HZCADUPMUKWSCR,CCC(CC)NC(=O)/C=C/c1ccccc1Cl,geom_drugs,True,batch6,0.9070757627487184,0.0,0.0,0.155571237206459
HZEDDZHFSQFBGP-CLFYSBASSA-N,HZEDDZHFSQFBGP,COc1cccc2c(=O)c(C/C=C(/C)Cl)c(C)[nH]c12,geom_drugs,True,batch6,0.9111444354057312,0.0,0.0,0.4072574079036712
HZFONUHGJQMUKR-UHFFFAOYSA-N,HZFONUHGJQMUKR,CC1CN(c2cc([N+](=O)[O-])ccc2Cl)CC(C)N1,geom_drugs,True,batch6,0.7076653242111206,0.0002481771807651,0.134531483054161,0.2576498985290527
HZIYJENFXOPSFC-UHFFFAOYSA-N,HZIYJENFXOPSFC,CC(C)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1161721795797348
HZJAZQJLZXWWSI-UHFFFAOYSA-O,HZJAZQJLZXWWSI,CCC1[NH+]=C(SC)NC(C)=C1C(=O)c1ccccc1,geom_drugs,True,batch6,0.9929835200309752,0.0442791581153869,0.0857007279992103,0.6384192705154419
HZJRNNVBBUEJPR-UHFFFAOYSA-N,HZJRNNVBBUEJPR,Cc1nc(N)ncc1C(=O)Nc1ccccc1,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.5970588326454163
HZYSFSHMLOFYAD-UHFFFAOYSA-N,HZYSFSHMLOFYAD,Cc1ccc(NC(=O)C(c2ccccc2)C2CCCC2)cc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3678759336471557
IABGFGCHFSXSMN-UHFFFAOYSA-N,IABGFGCHFSXSMN,Cc1ccc(CCC(=O)Nc2ccccc2F)s1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.0
IAEQCHXUPDOLKW-UHFFFAOYSA-N,IAEQCHXUPDOLKW,CSc1ncccc1C(=O)NCc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.0917906016111373
IAHCNKULHLKBIL-UHFFFAOYSA-N,IAHCNKULHLKBIL,O=C(CN1CCOCC1)Nc1cccc(Br)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
IANNJXDZFQMSKL-UHFFFAOYSA-N,IANNJXDZFQMSKL,CC(NC(=O)Cc1ccc(Br)cc1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5977194905281067
IASPSCLACALDQX-UHFFFAOYSA-N,IASPSCLACALDQX,CCC(CC)NC(=O)Cc1ccccc1OC,geom_drugs,True,batch6,1.0,0.0,0.0,0.8056690692901611
IBFVTRQNLIVELK-UHFFFAOYSA-N,IBFVTRQNLIVELK,Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C,geom_drugs,True,batch6,1.0,0.0200845189392566,0.0427958741784095,0.0
IBGIFUBQMXBEEL-AATRIKPKSA-N,IBGIFUBQMXBEEL,O=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1,geom_drugs,True,batch6,0.9318031668663024,0.0,0.0,0.7790975570678711
IBMAUEQRPGRLIX-UUILKARUSA-N,IBMAUEQRPGRLIX,COc1cc(Br)cc(/C=N/c2ncn[nH]2)c1O,geom_drugs,True,batch6,0.59416264295578,0.0,0.0,0.4723152220249176
IBNHZCMPMJDDIY-UHFFFAOYSA-N,IBNHZCMPMJDDIY,COc1ccccc1NC(=O)c1cc[n+]([O-])cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6161569952964783
IBOXGQFTAOXOID-UHFFFAOYSA-N,IBOXGQFTAOXOID,O=C(CN1CCOCC1)Nc1c(Cl)cc(Cl)cc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.3763773739337921
IBUCDUYBJWBWGK-UHFFFAOYSA-N,IBUCDUYBJWBWGK,Cc1sc(NC(=O)CCl)c(C(=O)c2ccccc2)c1C,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.0
IBWPARCNNQVTLZ-UHFFFAOYSA-N,IBWPARCNNQVTLZ,CCn1cc(Br)c(C(=O)NCc2ccco2)n1,geom_drugs,True,batch6,0.9703129529953004,0.0,0.0,0.0
IBZQAYTUWKZURD-UHFFFAOYSA-N,IBZQAYTUWKZURD,COC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,geom_drugs,True,batch6,1.0,0.0350897051393985,0.0417190119624137,0.589919924736023
ICAVJRLMNLXZFT-PTNGSMBKSA-N,ICAVJRLMNLXZFT,O=C1NC(=S)S/C1=C\c1cc2ccccc2nc1N1CCCCC1,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.7677245140075684
ICJZSDARRFSAJS-DUXPYHPUSA-N,ICJZSDARRFSAJS,O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1=NCCS1,geom_drugs,True,batch6,0.7952245473861694,0.0,0.0,0.6460593342781067
ICKFFNBDFNZJSX-UHFFFAOYSA-O,ICKFFNBDFNZJSX,CN(C)CC[NH+](Cc1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch6,1.0,0.0493561811745166,0.1360618472099304,0.4186710715293884
ICMJOMIJFNZMLY-UHFFFAOYSA-O,ICMJOMIJFNZMLY,CC(=O)c1cccc([NH2+]c2cc(C)nc3c(C)cc(C)cc23)c1,geom_drugs,True,batch6,0.94516521692276,0.0026219063438475,0.1304392963647842,0.4207843542098999
ICPRWRNESZKRGV-UHFFFAOYSA-N,ICPRWRNESZKRGV,COc1ccc(F)cc1S(=O)(=O)NC1CCCC1,geom_drugs,True,batch6,0.676061749458313,0.0,0.0,0.3696564733982086
ICQHZPQJYIHPPX-UHFFFAOYSA-N,ICQHZPQJYIHPPX,Cc1nc(NC2CCCC2)sc1C(=O)N(C)C,geom_drugs,True,batch6,0.9751774072647096,0.0,0.0,0.0291882641613483
ICSPUTXNJIVLKJ-UHFFFAOYSA-N,ICSPUTXNJIVLKJ,Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C)cc1O,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.1057227402925491
ICUTUKXCWQYESQ-UHFFFAOYSA-N,ICUTUKXCWQYESQ,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch6,0.8811323046684265,0.0205478128045797,0.043313905596733,0.0
IDFHLISMWHLZOI-UHFFFAOYSA-N,IDFHLISMWHLZOI,COc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl,geom_drugs,True,batch6,0.8333140015602112,0.0,0.0,0.2431398928165435
IDHKKVPUYYYKHU-UHFFFAOYSA-N,IDHKKVPUYYYKHU,CC(C)Sc1nc2ccccc2n1CC(N)=O,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.0
IDOQJONLXBRNRW-BQYQJAHWSA-N,IDOQJONLXBRNRW,Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.0530981160700321
IENXZUWRUBNESG-UHFFFAOYSA-N,IENXZUWRUBNESG,O=C(NNC1=Nc2ccccc2SC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.0809058919548988
IEOKQSAQNXLJTC-UHFFFAOYSA-O,IEOKQSAQNXLJTC,O=C(C[n+]1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch6,1.0,0.0004213482607156,0.0111058447510004,0.1193987056612968
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IEPYVUGXSJPOHQ-RIYZIHGNSA-N,IEPYVUGXSJPOHQ,Cc1occc1C(=O)N/N=C/c1cccnc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.0
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IGSLFTSLFSAGHV-UHFFFAOYSA-N,IGSLFTSLFSAGHV,CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3829144537448883
IHJDQINDTGFENU-UHFFFAOYSA-N,IHJDQINDTGFENU,Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)s1,geom_drugs,True,batch6,0.7935730814933777,0.0231697242707014,0.0469814799726009,0.0
IHLKRVWMIRLFSW-UHFFFAOYSA-N,IHLKRVWMIRLFSW,COc1ccc(Br)cc1CNC(=O)Cc1cccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1887347251176834
IHOXCOFHQSPDIR-UHFFFAOYSA-N,IHOXCOFHQSPDIR,CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C,geom_drugs,True,batch6,0.598231315612793,0.0435678288340568,0.0447380580008029,0.4223898947238922
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IIALNEPCMBWVKM-UHFFFAOYSA-N,IIALNEPCMBWVKM,O=C1CC(c2ccco2)CC2=C1C1c3ccccc3C(=O)N1c1ccccc1N2,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.8247916102409363
IIATZLIZEDPFLX-UHFFFAOYSA-N,IIATZLIZEDPFLX,Fc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch6,0.7704821825027466,0.00442122714594,0.1538914889097213,0.3292360007762909
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IILDXKCGGVSCJN-UHFFFAOYSA-O,IILDXKCGGVSCJN,CC(C[NH+]1CCCC1)OC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,1.0,0.0598337016999721,0.0838721543550491,0.7286040782928467
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IIPSUWYEQCSPMT-UHFFFAOYSA-N,IIPSUWYEQCSPMT,CCc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1,geom_drugs,True,batch6,1.0,0.055350411683321,0.137213721871376,0.0
IIVBNXICDXKVBQ-UHFFFAOYSA-N,IIVBNXICDXKVBQ,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccccc1,geom_drugs,True,batch6,0.676061749458313,0.0,0.0,0.2635638415813446
IJHXLCIYSUIQPQ-UHFFFAOYSA-N,IJHXLCIYSUIQPQ,Cc1cc(C(=O)Nc2ccccc2)nn1C(C)(C)C,geom_drugs,True,batch6,1.0,0.0,0.0,0.270590990781784
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IJNGKRXGASMSBI-UHFFFAOYSA-N,IJNGKRXGASMSBI,CCOC(=O)C1CCCN(Cc2ccccc2C)C1,geom_drugs,True,batch6,1.0,0.0107854418456554,0.0847391188144683,0.0
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IKKURJLLYOZJEN-UHFFFAOYSA-N,IKKURJLLYOZJEN,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1Br,geom_drugs,True,batch6,1.0,0.0181519780308008,0.0442286841571331,0.2248634546995163
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ILIJYNTWIPCYLF-UHFFFAOYSA-O,ILIJYNTWIPCYLF,CC(C)(C)C(O)(CC#CC[NH+]1CCCC1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0628507584333419,0.1470199525356292,0.4478183388710022
ILJZYDLLTVZADC-KNTRCKAVSA-N,ILJZYDLLTVZADC,O=C(N/N=C1\CCCc2ccccc21)c1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.7538014650344849
ILKGZCQNPRKMJP-UHFFFAOYSA-N,ILKGZCQNPRKMJP,COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,geom_drugs,True,batch6,1.0,0.0010836586588993,0.010272342711687,0.2533672153949737
ILLYKWOXKJAIFN-UHFFFAOYSA-N,ILLYKWOXKJAIFN,Cc1cc(C)nc(NC(=O)Cc2ccc(Cl)cc2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3119733929634094
ILQJPZNAOPCJMJ-UHFFFAOYSA-N,ILQJPZNAOPCJMJ,c1ccc(CCN2CCN=C2Nc2ccccc2)cc1,geom_drugs,True,batch6,1.0,0.004966836888343,0.0436095595359802,0.0782921239733696
ILRBYLNWMLZZKG-UHFFFAOYSA-N,ILRBYLNWMLZZKG,CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(F)cc2)S1,geom_drugs,True,batch6,0.5970152020454407,0.0009747896692715,0.0433813482522964,0.2189509272575378
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IMEUOMKMOTYOQB-UHFFFAOYSA-N,IMEUOMKMOTYOQB,CCc1ccc(C(=O)NCc2cnn(C)c2)s1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
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IMMDJSCWQOYORX-FLIBITNWSA-N,IMMDJSCWQOYORX,CC(C)(C)c1ccc(/C=C2\SC(=O)N=C2N)cc1,geom_drugs,True,batch6,1.0,0.0329477004706859,0.0588197745382785,0.3889339566230774
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IMQJGZLZQIWDCK-UHFFFAOYSA-N,IMQJGZLZQIWDCK,Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1Cl,geom_drugs,True,batch6,0.8852009773254395,0.0,0.0,0.1888030022382736
IMXNYAVLGQSQTI-UHFFFAOYSA-N,IMXNYAVLGQSQTI,COCC(=O)N=Nc1c(O)[nH]c2ccccc12,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.3112786114215851
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INLJVXVSKYGJAY-UHFFFAOYSA-N,INLJVXVSKYGJAY,CC1(C)C(CSc2nc3ccccc3[nH]2)C1(Cl)Cl,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.0
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IOFZANGNYWGGJN-UHFFFAOYSA-N,IOFZANGNYWGGJN,Cc1ccc(NC(=O)CN2CCOCC2)cc1C,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.4231013059616089
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IPBPIXNLSBVMCK-UHFFFAOYSA-N,IPBPIXNLSBVMCK,Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12,geom_drugs,True,batch6,0.9070757627487184,0.1445296257734298,0.1448809504508972,0.6955373287200928
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IPNYWESNDBXTQP-UHFFFAOYSA-N,IPNYWESNDBXTQP,C=CCNC(=S)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch6,0.8495286703109741,0.0,0.0,0.0
IPPBKLDVKWSUJV-UHFFFAOYSA-N,IPPBKLDVKWSUJV,CC(CC(=O)NCc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5010066032409668
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IQHVDPCJUIPWTE-UHFFFAOYSA-N,IQHVDPCJUIPWTE,O=C(NC1CC1)c1c(O)c2ccccc2[nH]c1=O,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.0
IQJHEKFWQMWGQT-UHFFFAOYSA-N,IQJHEKFWQMWGQT,O=C(Nc1cccc(Cl)c1)C1COc2ccccc2O1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.0
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IRJLCZRBWOTLHS-UHFFFAOYSA-N,IRJLCZRBWOTLHS,O=C(NC1CC1)C1CC(=O)N(C2CCCCC2)C1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5669713616371155
IRLUOHGSVLDVLW-UHFFFAOYSA-N,IRLUOHGSVLDVLW,CCOc1ccccc1C(=O)Nc1ccccc1O,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.0134434644132852
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IRUJTZHYYSWTAZ-UHFFFAOYSA-N,IRUJTZHYYSWTAZ,CN(c1nc2ccccc2[nH]c1=O)C1CCCCC1,geom_drugs,True,batch6,1.0,0.0287563912570476,0.0691986158490181,0.6859546303749084
IRWOJCAOZNYVRF-MDZDMXLPSA-N,IRWOJCAOZNYVRF,CC1(C)c2ccccc2N2CC(=O)NC21/C=C/c1ccco1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.5432966947555542
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ISHXLNHNDMZNMC-VTKCIJPMSA-N,ISHXLNHNDMZNMC,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,geom_drugs,True,batch6,1.0,0.0397470034658908,0.1115361750125885,0.2866688966751098
ISIZEZGWUUEMNF-UHFFFAOYSA-N,ISIZEZGWUUEMNF,O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1,geom_drugs,True,batch6,0.7226638793945312,0.0,0.0,0.374857634305954
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ITAZXCJXSASBBI-UHFFFAOYSA-N,ITAZXCJXSASBBI,Cc1ccc2oc(=O)cc(CN3CC(C)OC(C)C3)c2c1,geom_drugs,True,batch6,0.8795408606529236,0.005521519575268,0.0738264396786689,0.0
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ITFFQBXHYNFEIP-UHFFFAOYSA-N,ITFFQBXHYNFEIP,Cc1ccc(C(NC(=O)N2CCOCC2)=C(Cl)Cl)cc1F,geom_drugs,True,batch6,0.8701874017715454,0.0007032007561065,0.0435893386602401,0.0
ITJNARMNRKSWTA-UHFFFAOYSA-O,ITJNARMNRKSWTA,C[NH2+]CCC(Oc1ccccc1OC)c1ccccc1,geom_drugs,True,batch6,0.9232904314994812,0.042988646775484,0.1517846286296844,0.3178780972957611
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ITYGMUOLJUBSJY-XFXZXTDPSA-N,ITYGMUOLJUBSJY,CCc1ccc2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2,geom_drugs,True,batch6,0.9410965442657472,0.0,0.0,0.3550591170787811
IUALUIYHEPHNTC-UHFFFAOYSA-N,IUALUIYHEPHNTC,COc1cc(CNC2CCCC2)cc(OC)c1,geom_drugs,True,batch6,1.0,0.0693695619702339,0.1442543119192123,0.0
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KEXHZSHOARSLNJ-UHFFFAOYSA-N,KEXHZSHOARSLNJ,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)o1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.2381751388311386
KEYZRIMJZVBLPH-UHFFFAOYSA-O,KEYZRIMJZVBLPH,CC[NH+](CC)CCOC(=O)c1cccc(Br)c1,geom_drugs,True,batch6,1.0,0.0386463403701782,0.0775838643312454,0.0
KFLMEHICAIRPBS-UHFFFAOYSA-O,KFLMEHICAIRPBS,CCOc1ccccc1C[NH2+]Cc1ccc(F)cc1,geom_drugs,True,batch6,0.8973469734191895,0.1172449216246604,0.1357778906822204,0.4782473742961883
KFRUEQDRNCSEGM-UHFFFAOYSA-N,KFRUEQDRNCSEGM,CC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3854668140411377
KFSFOFIXRZZDMD-UHFFFAOYSA-N,KFSFOFIXRZZDMD,CCN(CC)C(=O)NC(c1ccc(C)c(F)c1)C(Cl)(Cl)Cl,geom_drugs,True,batch6,0.8961308598518372,0.0002529659541323,0.0420372858643531,0.0
KFWRBTXCOVPVHM-UHFFFAOYSA-N,KFWRBTXCOVPVHM,S=C(NCc1ccccc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch6,1.0,0.0032868171110749,0.0881900340318679,0.1942039281129837
KFXNRGOZFJCVQR-UHFFFAOYSA-N,KFXNRGOZFJCVQR,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccccc2)cc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.5841413140296936
KFXVVVPGODJCSG-UHFFFAOYSA-O,KFXVVVPGODJCSG,Brc1cccc(C[NH2+]CCc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch6,1.0,0.0154558653011918,0.134875863790512,0.0
KGDHJMILEWALNR-KGLIPLIRSA-N,KGDHJMILEWALNR,O=C(NC1CCCCC1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,geom_drugs,True,batch6,0.8017104268074036,0.0172863248735666,0.0432906225323677,0.0
KGEVQWWPMKPQOK-UHFFFAOYSA-N,KGEVQWWPMKPQOK,C=C(C)CSc1nc(N)c2c(C)c(C)sc2n1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.0
KGFVHZKXNIFXQC-UHFFFAOYSA-N,KGFVHZKXNIFXQC,Cc1ccccc1C(=O)NC(=S)Nc1ncccn1,geom_drugs,True,batch6,0.86733478307724,0.0,0.0,0.2430578470230102
KGMWKMUJQBUXTD-UHFFFAOYSA-N,KGMWKMUJQBUXTD,CP(=O)(Nc1cccc(Br)c1)Oc1ccccc1,geom_drugs,True,batch6,1.0,0.0145301222801208,0.0304802674800157,0.0
KGWLQOXEMAYEJD-FFFFSGIJSA-N,KGWLQOXEMAYEJD,CC(O)[C@H]1CNC(=S)N1CCc1cccc(F)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
KHAUJNRNSHWWKX-UHFFFAOYSA-N,KHAUJNRNSHWWKX,CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1,geom_drugs,True,batch6,0.7457547783851624,0.0094933118671178,0.0960092172026634,0.2498759925365448
KHBVCBKZENBHCZ-UHFFFAOYSA-N,KHBVCBKZENBHCZ,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1,geom_drugs,True,batch6,0.8235852122306824,0.0,0.0,0.4763305187225342
KHPKQFYUPIUARC-UHFFFAOYSA-N,KHPKQFYUPIUARC,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,geom_drugs,True,batch6,0.8320979475975037,0.0,0.0,0.5632985830307007
KHUUTHZSRXABAC-DTQAZKPQSA-N,KHUUTHZSRXABAC,CN(C)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1,geom_drugs,True,batch6,1.0,0.0062303859740495,0.1754098683595657,0.3367597758769989
KIAPWMKFHIKQOZ-UHFFFAOYSA-N,KIAPWMKFHIKQOZ,COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1,geom_drugs,True,batch6,0.6707769632339478,0.0005822260282002,0.0474818609654903,0.167127639055252
KICAEEQPWKPHGH-UHFFFAOYSA-N,KICAEEQPWKPHGH,Cc1cccc(OCC(=O)NC2CCCC2)c1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.5961589217185974
KIIFJDKQTHOFGN-VNSAABAKSA-N,KIIFJDKQTHOFGN,CC(=O)C1[C@H](N(C)C)CC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C,geom_drugs,True,batch6,1.0,0.002170386025682,0.1348946094512939,0.0
KIPAFZNQLYQZBG-UHFFFAOYSA-N,KIPAFZNQLYQZBG,Cc1cc(C)nc(NC2=NC3CCCCC3N2)n1,geom_drugs,True,batch6,0.8495286703109741,0.0222258530557155,0.0456550419330596,0.0
KIPKXEGRUKWTAI-UHFFFAOYSA-N,KIPKXEGRUKWTAI,Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.2716066241264343
KITLDELTDRCMKC-UHFFFAOYSA-N,KITLDELTDRCMKC,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)no1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.0
KIVQWEADWULZRF-WAYWQWQTSA-N,KIVQWEADWULZRF,N#C/C(=C/Nc1cc(C(F)(F)F)ccc1Cl)C(N)=S,geom_drugs,True,batch6,0.833734393119812,0.0391803160309791,0.0784653797745704,0.0
KIXQVLIQGFGRMN-UHFFFAOYSA-N,KIXQVLIQGFGRMN,Cc1ccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1C,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.3685051202774048
KJBMPHXBVQMFMS-UHFFFAOYSA-N,KJBMPHXBVQMFMS,O=C1CN(S(=O)(=O)c2ccc(F)cc2)c2ccccc2N1,geom_drugs,True,batch6,0.5970152020454407,0.0,0.0,0.3483414947986603
KJSRGXBMCZAIHI-AWNIVKPZSA-N,KJSRGXBMCZAIHI,Cc1ccc(/C=N/NC(=O)c2csc(C)c2)o1,geom_drugs,True,batch6,0.598231315612793,0.0,0.0,0.294097751379013
KJWKHWCFJXWMSF-UHFFFAOYSA-N,KJWKHWCFJXWMSF,CNC(=O)COC(=O)c1cc(SC)ccc1Cl,geom_drugs,True,batch6,0.8811323046684265,0.017907390370965,0.047046385705471,0.0
KJYYVKYSBVQXBM-OVCLIPMQSA-N,KJYYVKYSBVQXBM,C/C(=N\NC(N)=S)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.7495712041854858
KKDCZJUCXDSDBY-MKMNVTDBSA-N,KKDCZJUCXDSDBY,C/C(=N\NC(=O)c1ccco1)c1cc(Cl)sc1Cl,geom_drugs,True,batch6,0.9192217588424684,0.0207207426428794,0.0452815145254135,0.0
KKEWIDFBUJMVKG-UHFFFAOYSA-N,KKEWIDFBUJMVKG,CC(C)(C)NC(=O)CSc1ccc(C(C)(C)C)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5372875332832336
KKGAYVJTSWRPMS-UHFFFAOYSA-N,KKGAYVJTSWRPMS,CC(C)Cc1ccc(S(=O)(=O)N2CCCC2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
KKPSSYKVGIGRGH-UHFFFAOYSA-N,KKPSSYKVGIGRGH,O=C1CCCC2=C1C(O)(C(F)(F)F)C(=O)N2Cc1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0032136875670403,0.0110908122733235,0.6997408270835876
KMBGWGWUZNJAPT-UHFFFAOYSA-N,KMBGWGWUZNJAPT,CC1CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cccnc1,geom_drugs,True,batch6,0.7935730814933777,0.0,0.0,0.5748774409294128
KMEMKOXZIFAJDR-UHFFFAOYSA-N,KMEMKOXZIFAJDR,CCN1CCN(C2CCN(C(C)=O)CC2)CC1,geom_drugs,True,batch6,1.0,0.0937797427177429,0.1183545514941215,0.942327082157135
KMIJLEHYHRPGGS-UHFFFAOYSA-N,KMIJLEHYHRPGGS,Cc1cc(C(=O)N2CCCC(Nc3ccccc3)C2)c2ccc(F)cc2n1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.8282301425933838
KMOAFMKDTIOQOH-UHFFFAOYSA-N,KMOAFMKDTIOQOH,O=c1[nH][nH]cc1C=NCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,0.9670400023460388,0.0037436301354318,0.0113653605803847,0.628034234046936
KMPWYEUPVWOPIM-KODHJQJWSA-N,KMPWYEUPVWOPIM,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,geom_drugs,True,batch6,1.0,0.1319942474365234,0.1454510986804962,0.7164255976676941
KMPWYEUPVWOPIM-YNRGSOABSA-N,KMPWYEUPVWOPIM,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccccc12,geom_drugs,True,batch6,1.0,0.1084692180156707,0.1341184228658676,0.4443359076976776
KMPWYEUPVWOPIM-YXUGBTPSSA-N,KMPWYEUPVWOPIM,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12,geom_drugs,True,batch6,1.0,0.0058280462399125,0.1380043774843216,0.0
KMTNEQUFQXKRIF-UHFFFAOYSA-N,KMTNEQUFQXKRIF,Cc1c(C2Nc3ccccc3C(=O)N2O)cnn1C,geom_drugs,True,batch6,0.7238799929618835,0.0,0.0,0.0824327915906906
KMVUSIMRULJODH-UHFFFAOYSA-N,KMVUSIMRULJODH,COc1ccccc1NC(=O)Nc1ccncc1,geom_drugs,True,batch6,0.94516521692276,0.0203340593725442,0.0427304878830909,0.0
KMYMEJWHTJDINQ-QPJJXVBHSA-N,KMYMEJWHTJDINQ,O=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.0
KNBLJJODYPYIBK-FRKPEAEDSA-N,KNBLJJODYPYIBK,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C1CC1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.0
KNHDMPKNOKJANK-UHFFFAOYSA-N,KNHDMPKNOKJANK,CC12CN3CC(C)(CN(C1)C3c1ccc3ccccc3c1O)C2=O,geom_drugs,True,batch6,1.0,0.1064183935523033,0.1117893308401107,0.7692095637321472
KNILZOOKFPUAHW-UHFFFAOYSA-N,KNILZOOKFPUAHW,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,geom_drugs,True,batch6,0.6971408128738403,0.0,0.0,0.3259836435317993
KNMZAGSTAKJDDL-UHFFFAOYSA-N,KNMZAGSTAKJDDL,CCn1nccc1C(=O)Nc1ccc(C)c(C)c1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.3315241932868957
KNNQASDDZDBVBE-UHFFFAOYSA-N,KNNQASDDZDBVBE,CC(=O)NCCC(=O)NCc1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
KNZYHFLKSJRQOB-UHFFFAOYSA-N,KNZYHFLKSJRQOB,S=C1NCN(Cc2ccco2)CN1Cc1ccco1,geom_drugs,True,batch6,0.7976417541503906,0.1017077341675758,0.1409021466970443,0.4452003240585327
KOBUAWHIPXCZAD-UHFFFAOYSA-N,KOBUAWHIPXCZAD,CCc1ccccc1NC(=S)NCc1cccn1C,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.0
KODVHYZEPNZANJ-UHFFFAOYSA-O,KODVHYZEPNZANJ,COc1ccc(C(=O)C[NH2+]C2=NCCC2)cc1,geom_drugs,True,batch6,1.0,0.1580738723278045,0.1698786467313766,0.7029011249542236
KOICPRXXJBUEBL-UHFFFAOYSA-O,KOICPRXXJBUEBL,CCC[NH+]1CC(C)C(OC(C)=O)(c2ccccc2)CC1C,geom_drugs,True,batch6,0.8714034557342529,0.0101649239659309,0.0643260776996612,0.3147739768028259
KOVQZWBAIRLDGQ-UHFFFAOYSA-N,KOVQZWBAIRLDGQ,O=C(CSc1ccc(Br)cc1)NCC1CCCO1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
KPEHERGHCIGZNK-UHFFFAOYSA-N,KPEHERGHCIGZNK,CC(C)(C)c1csc(NC(=O)c2cccnc2)n1,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.0
KPRLTERGDLTKOL-UHFFFAOYSA-N,KPRLTERGDLTKOL,COc1cccc(NC(=O)N2CCCc3ccccc32)c1,geom_drugs,True,batch6,0.9970521926879884,0.030312405899167,0.0351501107215881,0.3643838465213775
KPUQHBBFRNSREV-UHFFFAOYSA-N,KPUQHBBFRNSREV,O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.6188204884529114
KPXIBWGPZSPABK-UHFFFAOYSA-N,KPXIBWGPZSPABK,CC(C)c1ccc2c(c1O)CCC1C3=C(CCC21C)C(=O)OC3,geom_drugs,True,batch6,1.0,0.00010249279876,0.0475958064198493,0.0
KPXKZXWDRQMAJJ-UHFFFAOYSA-O,KPXKZXWDRQMAJJ,O=C(Nc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.0634477511048317,0.0826362669467926,0.59907466173172
KQBMETCMIIYQPE-UHFFFAOYSA-N,KQBMETCMIIYQPE,O=C(Nc1cccc(F)c1)NC1CCCCCCC1,geom_drugs,True,batch6,1.0,0.0090122874826192,0.0425331182777881,0.128370314836502
KQJBHHRFDUYORI-UHFFFAOYSA-N,KQJBHHRFDUYORI,CC(NC(=O)C1CCC1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.5465789437294006
KQJJNZGVYUVWHJ-UHFFFAOYSA-O,KQJJNZGVYUVWHJ,CCN1CCN(C(=S)[NH2+]CCc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.0463470742106437,0.1283298283815384,0.5771223306655884
KQJPDGXFYVTKFU-UHFFFAOYSA-N,KQJPDGXFYVTKFU,C=C(C)C(=O)OCC(=O)NCc1ccccc1,geom_drugs,True,batch6,0.9711086750030518,0.0465371757745742,0.04669826105237,0.5291777849197388
KQNZDYYTLMIZCT-KQPMLPITSA-N,KQNZDYYTLMIZCT,C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1,geom_drugs,True,batch6,1.0,0.0172060877084732,0.0409986637532711,0.0403423309326171
KRBLETPIBLNLFM-DTQAZKPQSA-N,KRBLETPIBLNLFM,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2cccs2)C1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3559456765651703
KRFFJZRJIICYEP-UHFFFAOYSA-N,KRFFJZRJIICYEP,CCc1ccc(-c2cn(C3CCCCC3)c(=S)[nH]2)cc1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.0751745849847793
KRLUWONPOFVGMP-UHFFFAOYSA-N,KRLUWONPOFVGMP,CCNC(=O)c1ccccc1CCc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5580862760543823
KRNHCKIPCBIEBV-UHFFFAOYSA-N,KRNHCKIPCBIEBV,CCCC(C(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.2776767015457153
KRSHFYCMQPNQHM-UHFFFAOYSA-N,KRSHFYCMQPNQHM,Cc1ccc2[nH]cc(C(=O)CN3CCN(C)CC3)c2c1,geom_drugs,True,batch6,1.0,0.1158573105931282,0.1394928097724914,0.6178111433982849
KRSRVBMZFJQBKU-UHFFFAOYSA-N,KRSRVBMZFJQBKU,COC(=O)CC1SC(=O)NC1=Nc1ccccc1,geom_drugs,True,batch6,0.6460495591163635,0.0331639535725116,0.0512804649770259,0.6277093291282654
KSNHAYPXAFVAKO-UHFFFAOYSA-N,KSNHAYPXAFVAKO,Cc1cc2ccccc2nc1SCC(=O)NC1CCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6315959692001343
KSUSJKBOMCJPCS-UHFFFAOYSA-N,KSUSJKBOMCJPCS,Cc1cnc(C(=O)Nc2ccc3c(c2)CCC3)cn1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3584522306919098
KSYXTHPSLVVZBD-UHFFFAOYSA-O,KSYXTHPSLVVZBD,CNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch6,1.0,0.0437304861843586,0.1436067223548889,0.0
KTABDGJWRGYSDS-UHFFFAOYSA-N,KTABDGJWRGYSDS,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6614514589309692
KTEGTCFCQFXIMZ-GDNBJRDFSA-N,KTEGTCFCQFXIMZ,O=S(=O)(N/N=C\c1cccc(F)c1)c1ccccc1,geom_drugs,True,batch6,0.9670400023460388,0.0,0.0,0.1860101819038391
KTERCUZPTVNXKG-ZJOUEHCJSA-N,KTERCUZPTVNXKG,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N3CCC[C@@]123,geom_drugs,True,batch6,1.0,0.0399316139519214,0.0623082406818866,0.7350520491600037
KTGYYSZJKYLPNK-UHFFFAOYSA-N,KTGYYSZJKYLPNK,NNC(=S)NC1CCCCCCCCCCC1,geom_drugs,True,batch6,0.4985260963439941,0.0,0.0,0.5838801860809326
KTGZZZLHYVIXJE-UHFFFAOYSA-N,KTGZZZLHYVIXJE,O=C(Cc1cccs1)Nc1nnc(C2CC2)s1,geom_drugs,True,batch6,0.8413913249969482,0.0,0.0,0.4244236350059509
KTLBDBUVOUICSC-UHFFFAOYSA-N,KTLBDBUVOUICSC,CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3291437327861786
KTTAQVUVZWEFEQ-UHFFFAOYSA-N,KTTAQVUVZWEFEQ,Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12,geom_drugs,True,batch6,0.7935730814933777,0.0341765545308589,0.0836325287818908,0.0
KTWFBTLUINXTPR-VGOFMYFVSA-N,KTWFBTLUINXTPR,Cc1cc(C(=O)N/N=C/c2cccnc2)cs1,geom_drugs,True,batch6,0.5722878575325012,0.0,0.0,0.2028400748968124
KUIDKYKLCWSCLF-UHFFFAOYSA-O,KUIDKYKLCWSCLF,C1=CCC(CN2CC[NH+](C3CCCCCC3)CC2)CC1,geom_drugs,True,batch6,1.0,0.1350757628679275,0.135089635848999,0.785603940486908
KUUFIEGMAAAYHB-UHFFFAOYSA-N,KUUFIEGMAAAYHB,O=C(CC1CCCCC1)NCc1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
KVBAQYHCSLBGOU-UHFFFAOYSA-N,KVBAQYHCSLBGOU,CCC1CCCCN1Cc1ccc(OC)c(C)c1C,geom_drugs,True,batch6,1.0,0.0515850856900215,0.1292408108711242,0.0
KVKUHZAPJTVUSR-UHFFFAOYSA-N,KVKUHZAPJTVUSR,O=C(NNc1cc(Cl)cc(Cl)c1)c1c(F)cccc1Cl,geom_drugs,True,batch6,0.905859649181366,0.0,0.0,0.0
KVMCEGAWQYTFKC-UHFFFAOYSA-N,KVMCEGAWQYTFKC,Nc1c(-c2cccc(C(F)(F)F)c2)nsc1C(=O)O,geom_drugs,True,batch6,0.7721186280250549,0.0097312247380614,0.0111014368012547,0.9433582425117492
KVNXFKMMVOABSE-PJQLUOCWSA-N,KVNXFKMMVOABSE,Cc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)s1,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.5698738098144531
KVSPYRASURNEPV-NTCAYCPXSA-N,KVSPYRASURNEPV,S=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch6,0.8592575192451477,0.0,0.0,0.3117672502994537
KVVASTRPZBEADU-UHFFFAOYSA-N,KVVASTRPZBEADU,S=c1nc[nH]c2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,geom_drugs,True,batch6,0.6419808864593506,0.0361779518425464,0.0489392764866352,0.7418159246444702
KWADMQOYDKMWHG-UHFFFAOYSA-N,KWADMQOYDKMWHG,O=C(NC(c1ccccc1)c1ccccc1)N1CCOCC1,geom_drugs,True,batch6,0.94516521692276,0.0169648919254541,0.0426004081964492,0.5192423462867737
KWBLUDBBNZTNOA-MOPGFXCFSA-O,KWBLUDBBNZTNOA,C[NH+](C)[C@@H]1CCC[C@@H]1OC(=O)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,0.8932783007621765,0.0390177480876445,0.075381226837635,0.421740174293518
KWECUZYQEFHBJX-UHFFFAOYSA-N,KWECUZYQEFHBJX,CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1=O,geom_drugs,True,batch6,1.0,0.1517807096242904,0.1719192713499069,0.4855070412158966
KWPBNLGNSFIDPC-UHFFFAOYSA-N,KWPBNLGNSFIDPC,CC(C)(C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.1023103892803192,0.1034309118986129,0.6166841387748718
KWQWBZIGHIOKIO-UHFFFAOYSA-N,KWQWBZIGHIOKIO,CCCOc1ccc2[nH]cc(C3=CCNCC3)c2n1,geom_drugs,True,batch6,1.0,0.000541933812201,0.1542967706918716,0.1528685837984085
KWUIUDSFSWFPDU-UHFFFAOYSA-N,KWUIUDSFSWFPDU,CC(C)N(Cc1ccccc1)C(=S)NCc1ccccc1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.0
KWVVGANLELXMRR-UHFFFAOYSA-N,KWVVGANLELXMRR,Cn1cc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cn1,geom_drugs,True,batch6,0.9929835200309752,0.0155603699386119,0.0924739837646484,0.4177282452583313
KWWGNRDPPIMFLC-UHFFFAOYSA-N,KWWGNRDPPIMFLC,CCN1CCn2c1nc(N1CCOCC1)nc2=O,geom_drugs,True,batch6,0.6501182317733765,0.046850100159645,0.0471014715731143,0.7253499031066895
KXEFVOAHPJJCAO-UHFFFAOYSA-N,KXEFVOAHPJJCAO,CCSc1ccccc1C(=O)Nc1cc(C)on1,geom_drugs,True,batch6,0.4985260963439941,0.0,0.0,0.6614131331443787
KXHDYJJYVADCBE-VGOFMYFVSA-N,KXHDYJJYVADCBE,CN(C)/C=N/c1sc2c(c1C(N)=O)CCCC2,geom_drugs,True,batch6,1.0,0.0702692866325378,0.1588377356529235,0.0
KXIIYHAWLFMQGB-UHFFFAOYSA-N,KXIIYHAWLFMQGB,O=C(NCC1CCCO1)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch6,0.949233889579773,0.0,0.0,0.2893053293228149
KXPCXZBZOXMXDP-UHFFFAOYSA-N,KXPCXZBZOXMXDP,CCOc1ccc(NC(=S)c2ccncc2)cc1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.3664131462574005
KXRKPGJCQZNRGF-UHFFFAOYSA-O,KXRKPGJCQZNRGF,COc1ccc(C[NH2+]Cc2cccc(C)c2)cc1,geom_drugs,True,batch6,0.949233889579773,0.0321267917752265,0.1546847373247146,0.042622186243534
KXUUMDSMNSDKSF-UHFFFAOYSA-N,KXUUMDSMNSDKSF,COc1ccc(Br)c(C(=O)NCCC(C)C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3898706436157226
KXWAKLJSDXMEOB-UHFFFAOYSA-N,KXWAKLJSDXMEOB,Cc1cc2occ(CC(=O)NC3CCCc4ccccc43)c2cc1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.9264332056045532
KYAYOPQCQFYPPT-UHFFFAOYSA-N,KYAYOPQCQFYPPT,O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
KYGQYMOQVAXVAL-UHFFFAOYSA-O,KYGQYMOQVAXVAL,CCC(=O)NCC(c1cccs1)[NH+]1CCOCC1,geom_drugs,True,batch6,0.8017104268074036,0.0,0.0,0.1556820571422577
KYHQZNGJUGFTGR-ZCFIWIBFSA-N,KYHQZNGJUGFTGR,C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,geom_drugs,True,batch6,0.9192217588424684,0.0410251542925834,0.0417099148035049,0.6632814407348633
KYNFSNWMELNTIW-UHFFFAOYSA-N,KYNFSNWMELNTIW,NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,geom_drugs,True,batch6,0.9232904314994812,0.0001016991955111,0.0129069620743393,0.144955575466156
KYYMYUIAHXUHIT-UHFFFAOYSA-N,KYYMYUIAHXUHIT,COc1ccc(CNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
KZMOVWLTKNLXIL-UHFFFAOYSA-N,KZMOVWLTKNLXIL,O=C(Nc1cccc(F)c1)NC1CCCc2ccccc21,geom_drugs,True,batch6,0.6707769632339478,0.0109614478424191,0.042500365525484,0.0
KZMUGPFWVXOUGC-UHFFFAOYSA-N,KZMUGPFWVXOUGC,CCN(Cc1cn2cccnc2n1)C1CCCCC1,geom_drugs,True,batch6,1.0,0.0303342211991548,0.0883836969733238,0.0
KZOUUZXRHTZGGC-UHFFFAOYSA-N,KZOUUZXRHTZGGC,Cc1nnc(NC(=O)CC(C)c2ccccc2)s1,geom_drugs,True,batch6,0.7238799929618835,0.0,0.0,0.3593149185180664
LAFOFHUBJDGESJ-UHFFFAOYSA-O,LAFOFHUBJDGESJ,CC(C[NH+]1CCCC1)OC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.0798982679843902,0.0813214257359504,0.40805184841156
LAGREOKOUPDZHT-UHFFFAOYSA-N,LAGREOKOUPDZHT,Fc1ccc(NCc2nnc3n2CCCCC3)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.9082403779029846
LAOCYNSMGHHRAH-UHFFFAOYSA-N,LAOCYNSMGHHRAH,Cc1ccc2c(Cl)c(C(=O)NCC3CCCO3)sc2c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
LAQLWNURBVQLLN-UHFFFAOYSA-N,LAQLWNURBVQLLN,COc1ccccc1NS(=O)(=O)c1ccc(Br)s1,geom_drugs,True,batch6,0.5496172904968262,0.0,0.0,0.2995739281177521
LAVGRHLTJRVVAZ-UHFFFAOYSA-N,LAVGRHLTJRVVAZ,O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccccc1,geom_drugs,True,batch6,0.9670400023460388,0.0093304924666881,0.0114162461832165,0.8016804456710815
LAWBJZZKFIEJKK-UHFFFAOYSA-N,LAWBJZZKFIEJKK,CC(NC(=O)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch6,0.8973469734191895,0.0179724209010601,0.0409281440079212,0.288834273815155
LAWOAUWGLXCUNZ-UHFFFAOYSA-N,LAWOAUWGLXCUNZ,Cn1c(CNc2cccc(C(F)(F)F)c2)n[nH]c1=S,geom_drugs,True,batch6,0.8454599976539612,6.991848204052076e-05,0.011500141583383,0.0328235439956188
LAYOKEVAZVLUSZ-RVDMUPIBSA-N,LAYOKEVAZVLUSZ,COc1ccc(/C(C)=N/N2CCCCC2)c(O)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.17920583486557
LBFAIULKJHQNAV-UHFFFAOYSA-N,LBFAIULKJHQNAV,Cc1ccc(NC(=O)Nc2cnccn2)c(C)c1,geom_drugs,True,batch6,0.9711086750030518,0.0419586040079593,0.0427679941058158,0.4217445850372314
LBGMHAZENHVMDX-UHFFFAOYSA-N,LBGMHAZENHVMDX,O=C(NCc1ccncc1)Nc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0278679095208644,0.0427667759358882,0.3108367919921875
LBICDZLPOYIPOY-UHFFFAOYSA-N,LBICDZLPOYIPOY,CNc1c([N+](=O)[O-])cnn1-c1ccc(C)cc1,geom_drugs,True,batch6,1.0,0.0226816777139902,0.0552537739276886,0.2487869560718536
LBLYAJPUCPLVIO-UHFFFAOYSA-N,LBLYAJPUCPLVIO,CC(C)=CC(=O)OCC(=O)Nc1ccccc1Cl,geom_drugs,True,batch6,0.9232904314994812,0.026566008105874,0.0449499003589153,0.3858051598072052
LBRFZKDEOKCHKU-UHFFFAOYSA-N,LBRFZKDEOKCHKU,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1c(F)cccc1Cl)CC(=O)N2,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.0
LCHUXEFIYYSUQH-UHFFFAOYSA-N,LCHUXEFIYYSUQH,CC1CN(C(=O)Nc2ccc(F)cc2)C2(CCCCCC2)O1,geom_drugs,True,batch6,0.7964256405830383,0.0186641793698072,0.0432288609445095,0.2984011769294739
LCISGORPEYFNGS-RAXLEYEMSA-N,LCISGORPEYFNGS,Cn1cccc1/C=C1\SC(=Nc2ccccc2)NC1=O,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.381550520658493
LCYKWFXLCTXCGN-UHFFFAOYSA-N,LCYKWFXLCTXCGN,Cc1ccccc1N1CC(c2nc3ccccc3[nH]2)CC1=O,geom_drugs,True,batch6,1.0,0.0,0.0,0.4654411375522613
LDCKVPAIAYTJBO-UHFFFAOYSA-N,LDCKVPAIAYTJBO,CNC(=S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4534951746463775
LDDOMCOQCYQJHD-UHFFFAOYSA-N,LDDOMCOQCYQJHD,CCOC(=O)Cn1c2c(c(=N)c3c1CCC3)CCC2,geom_drugs,True,batch6,0.676061749458313,0.0398674719035625,0.1134831458330154,0.6434552073478699
LDGPWKHEEFQZBY-UHFFFAOYSA-N,LDGPWKHEEFQZBY,Cc1cc(C)n(-c2c(F)c(F)c(CN3CCCCC3)c(F)c2F)n1,geom_drugs,True,batch6,1.0,0.0630053356289863,0.1424173414707183,0.0
LDHRECPFYWIJFQ-UHFFFAOYSA-N,LDHRECPFYWIJFQ,O=C(ONC(=O)c1cccs1)c1cccc(Br)c1,geom_drugs,True,batch6,0.9443694949150084,0.0141877047717571,0.0481795482337474,0.8237914443016052
LDMMFURXYJLEFT-UHFFFAOYSA-N,LDMMFURXYJLEFT,CC1(C)CC2(CC(c3ccccc3F)c3cc(Cl)c(O)cc3O2)NC(=S)N1,geom_drugs,True,batch6,0.8961308598518372,0.0,0.0,0.6471555829048157
LDPOSISNYBPNMK-UHFFFAOYSA-N,LDPOSISNYBPNMK,COc1ccccc1CNC(=O)c1ccoc1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.4147264063358307
LECRBVPZDJFLJV-UHFFFAOYSA-N,LECRBVPZDJFLJV,O=C(Cc1ccccc1)NCC(=O)N1CCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7165490388870239
LELAMRYVNAFWMF-UHFFFAOYSA-N,LELAMRYVNAFWMF,Cc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(C)c1,geom_drugs,True,batch6,1.0,0.0703660994768142,0.0871005579829216,0.3581852316856384
LELYTFZILZCEDG-UHFFFAOYSA-N,LELYTFZILZCEDG,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0005187572096474,0.0114149656146764,0.1745282858610153
LEVUOWPKAZBDFW-UHFFFAOYSA-O,LEVUOWPKAZBDFW,O=C(CC[NH+]1CCOCC1)c1ccc(Br)cc1,geom_drugs,True,batch6,1.0,0.124345026910305,0.1268697530031204,0.6131379008293152
LEZYQJFVPBGRQO-UHFFFAOYSA-N,LEZYQJFVPBGRQO,Cc1ccc(C)c(NP(C)(=O)Oc2ccccc2)c1,geom_drugs,True,batch6,0.949233889579773,0.0163047723472118,0.030337581411004,0.3988104164600372
LFESYPRMPXZAHK-UHFFFAOYSA-N,LFESYPRMPXZAHK,CN(C(=O)C(C)(C)C)C1c2c(ccc3ccccc23)OCC1CO,geom_drugs,True,batch6,1.0,0.0,0.0,0.5253108739852905
LFJUAEXQVJSJGX-UHFFFAOYSA-N,LFJUAEXQVJSJGX,COc1cccc(C=Nc2cc(C)cc(C)c2)c1O,geom_drugs,True,batch6,0.7976417541503906,0.0,0.0,0.0482251420617103
LFUQKXRXQTVWRR-UHFFFAOYSA-N,LFUQKXRXQTVWRR,CNC(=S)N1CCN(c2ccc(OC)cc2)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4308372437953949
LGONQXDUJIWOBY-UHFFFAOYSA-N,LGONQXDUJIWOBY,CSc1nc2ccccc2n1C(=O)NC1CCCCC1,geom_drugs,True,batch6,0.9014156460762024,0.0408022738993167,0.0453504547476768,0.425091803073883
LGRBYCDQOCKYAU-UHFFFAOYSA-O,LGRBYCDQOCKYAU,CCN1CCCC1C[NH2+]Cc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,1.0,0.1290103942155838,0.1316996216773986,0.6237767934799194
LGSXPKZWTNZVBV-UHFFFAOYSA-N,LGSXPKZWTNZVBV,Cc1cccc(C(=O)Nc2onc(C)c2C#N)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.205452874302864
LGUWQIBEXYYXRO-UHFFFAOYSA-N,LGUWQIBEXYYXRO,O=C(Nc1c(F)cc(F)cc1Br)c1cc(C2CC2)on1,geom_drugs,True,batch6,0.9460060000419616,0.0,0.0,0.0
LHBXPLILPDJALA-UHFFFAOYSA-N,LHBXPLILPDJALA,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1,geom_drugs,True,batch6,0.6460495591163635,0.0278037581592798,0.0392388589680194,0.3431037366390228
LHILIMCFIJCSHA-UHFFFAOYSA-N,LHILIMCFIJCSHA,c1ccc(Sc2cccc3ccccc23)c(CNC2=NCCN2)c1,geom_drugs,True,batch6,1.0,0.0011231097159907,0.0463452860713005,0.3676095306873321
LHKDWHNFDPXUKH-UHFFFAOYSA-N,LHKDWHNFDPXUKH,O=C(NN1CCOCC1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.259646326303482
LHPDDXMKUKIHBH-HTKHYCTGSA-N,LHPDDXMKUKIHBH,O/N=C(/CN(O)/C=C1/C=CC=N1)c1cccs1,geom_drugs,True,batch6,0.6719930768013,0.0230819508433341,0.1833680719137191,0.0
LHSLNDJBMDHPFC-UHFFFAOYSA-N,LHSLNDJBMDHPFC,Cc1ccc(C(C)NC(=O)c2ccncc2)c(C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3164965212345123
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LIHHOYWEMKSHCD-UHFFFAOYSA-N,LIHHOYWEMKSHCD,CCCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,geom_drugs,True,batch6,1.0,0.0,0.0,0.8472652435302734
LISKAHLJJCITTJ-UHFFFAOYSA-N,LISKAHLJJCITTJ,O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccccc1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.3664074838161468
LISOWNMDDONOPL-UHFFFAOYSA-N,LISOWNMDDONOPL,CC(=O)c1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1,geom_drugs,True,batch6,0.7676295638084412,0.0483152531087398,0.1510129570960998,0.0
LJACZIFBPQBKSH-UHFFFAOYSA-N,LJACZIFBPQBKSH,Cc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.0
LJBBMCNHIUJBDU-UHFFFAOYSA-N,LJBBMCNHIUJBDU,CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21,geom_drugs,True,batch6,0.7457547783851624,0.0051582888700068,0.1164525002241134,0.0
LJHBSECKCFHWQS-UHFFFAOYSA-O,LJHBSECKCFHWQS,CC1CCCC([NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1,geom_drugs,True,batch6,1.0,0.1096570268273353,0.1232613399624824,0.441996306180954
LJJHRLTYUYANBU-UHFFFAOYSA-N,LJJHRLTYUYANBU,Cc1cc(Cl)c(OCCCn2ccnc2)c(Br)c1,geom_drugs,True,batch6,1.0,0.1057987362146377,0.1924099922180175,0.821478545665741
LJNTYZHNCGYZPX-UHFFFAOYSA-N,LJNTYZHNCGYZPX,Cc1ccc(C)c(N2N=C(C(=O)O)CCC2=O)c1,geom_drugs,True,batch6,0.47258260846138,0.0,0.0,0.5885500311851501
LJOJALLMQBUSRC-UHFFFAOYSA-N,LJOJALLMQBUSRC,Cc1cc(C)nc(NC(=O)c2ccccc2O)n1,geom_drugs,True,batch6,0.9410965442657472,0.0,0.0,0.9822336435317992
LJSIXRHTMWBIGE-UHFFFAOYSA-N,LJSIXRHTMWBIGE,CC(=O)c1cccc(N=C2C(=O)Nc3ccccc32)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2652087807655334
LJUAQGRPCBYPRT-UHFFFAOYSA-N,LJUAQGRPCBYPRT,Cc1cccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)c1,geom_drugs,True,batch6,0.8811323046684265,0.0,0.0,0.0
LJYKWBIMPOHGAE-UHFFFAOYSA-N,LJYKWBIMPOHGAE,CC(C)(C)c1cc(NC(=O)CCl)n(-c2ccccc2)n1,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.2786471545696258
LJYVVKASBVLJRS-UHFFFAOYSA-N,LJYVVKASBVLJRS,O=C(NCSc1ccncn1)c1ccccc1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.4155066609382629
LKCHYAMRNBVJOK-UHFFFAOYSA-N,LKCHYAMRNBVJOK,COc1cccc(NC(=S)NCc2ccco2)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.379390150308609
LKDFFNWDRZUSIQ-OQLLNIDSSA-N,LKDFFNWDRZUSIQ,Cc1cc(C(=O)N/N=C/c2ccccc2)c(C)o1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.4605633020401001
LKDPZIJXVRJBQC-UHFFFAOYSA-N,LKDPZIJXVRJBQC,N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2,geom_drugs,True,batch6,1.0,0.1548910140991211,0.1551851481199264,0.5227927565574646
LKEGVYYQNNMMEA-UHFFFAOYSA-N,LKEGVYYQNNMMEA,CC(C)(C)c1csc(NC(=O)Cc2cccs2)n1,geom_drugs,True,batch6,0.8495286703109741,0.0,0.0,0.3631813526153564
LKPRHOACTXPPMC-UHFFFAOYSA-N,LKPRHOACTXPPMC,CCc1cc2c(=O)[nH]c(N3CCOCC3)nc2s1,geom_drugs,True,batch6,1.0,0.0,0.0,0.9227810502052308
LKVROZRGANZPGC-UHFFFAOYSA-N,LKVROZRGANZPGC,Cc1ccc(N(CCO)C(=S)Nc2ccccc2)cc1,geom_drugs,True,batch6,0.8235852122306824,0.0,0.0,0.014904479496181
LLQHICTXWWZCJV-UHFFFAOYSA-N,LLQHICTXWWZCJV,CC(C)c1ccccc1NC(=S)NCc1ccccc1F,geom_drugs,True,batch6,0.8961308598518372,0.0,0.0,0.0
LLVRQLGBXXYQQX-UHFFFAOYSA-N,LLVRQLGBXXYQQX,O=C(NCCSCc1ccccc1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
LMXARVLWRNTTDS-UHFFFAOYSA-N,LMXARVLWRNTTDS,CC(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
LNBNLTRDQFABLX-UHFFFAOYSA-N,LNBNLTRDQFABLX,CCNC(=S)NNc1nncc2ccccc12,geom_drugs,True,batch6,0.4985260963439941,0.0,0.0,0.0
LNKWPGIVUOXLCO-UHFFFAOYSA-N,LNKWPGIVUOXLCO,O=[N+]([O-])c1cccc(NC(=S)N2CCCC2)c1,geom_drugs,True,batch6,0.7238799929618835,0.0,0.0,0.5042290687561035
LNLORDRRHCBECH-UHFFFAOYSA-N,LNLORDRRHCBECH,O=C(Nc1ccc(C(F)(F)F)cc1)C1(c2ccccc2)CC1,geom_drugs,True,batch6,0.9715290665626526,0.0115186925977468,0.0121849318966269,0.5943899154663086
LNMVZCKRHOTZRD-UHFFFAOYSA-N,LNMVZCKRHOTZRD,CNC(=O)c1ccc2nc(NC(C)=O)sc2c1,geom_drugs,True,batch6,0.86733478307724,0.0,0.0,0.2897643148899078
LNPUNNQQEDZGFY-UHFFFAOYSA-N,LNPUNNQQEDZGFY,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,geom_drugs,True,batch6,0.47258260846138,0.0,0.0,0.7445613741874695
LNQFKLQTSNFJIH-UHFFFAOYSA-O,LNQFKLQTSNFJIH,CCN(CC)CCn1c([NH3+])nc2ccccc21,geom_drugs,True,batch6,1.0,0.0246252808719873,0.0715954974293708,0.0
LNSBBWVXFHWVKN-UHFFFAOYSA-N,LNSBBWVXFHWVKN,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)cc1,geom_drugs,True,batch6,1.0,0.0112988166511058,0.0446509718894958,0.1221792995929718
LNVOBPBBPXVNHP-UHFFFAOYSA-N,LNVOBPBBPXVNHP,Cc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.4668613076210022
LNYSRCSNFSKZNG-UHFFFAOYSA-N,LNYSRCSNFSKZNG,CCn1c(CNC(=O)c2ccccc2F)cc2ccccc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.1224409192800521
LOCZFXNQRFKLPG-UHFFFAOYSA-N,LOCZFXNQRFKLPG,C=CCN1C(=O)c2ccccc2C1(O)Cc1ccccc1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.3234881460666656
LOGDXXVRFXBURG-UHFFFAOYSA-N,LOGDXXVRFXBURG,CCOC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch6,0.94516521692276,0.0271430164575576,0.0455452986061573,0.2856003046035766
LOMHLTCFVDRIKL-UHFFFAOYSA-N,LOMHLTCFVDRIKL,Cc1ccc(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5936737656593323
LOMXUTDFOIOUKC-UHFFFAOYSA-N,LOMXUTDFOIOUKC,CC1CCCCN1CC(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch6,1.0,0.0371926054358482,0.1172010898590087,0.0
LOQKIEIZCUYUBB-RMKNXTFCSA-N,LOQKIEIZCUYUBB,CSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2)N1,geom_drugs,True,batch6,0.9070757627487184,0.0,0.0,0.0
LOSLFXCWOLIZPX-UHFFFAOYSA-O,LOSLFXCWOLIZPX,CCOc1ccc(C)cc1C[NH+](CCCl)CCCl,geom_drugs,True,batch6,0.7716982960700989,0.0129613019526004,0.1305978149175644,0.1868243664503097
LOWMUVRHCWXGNS-UHFFFAOYSA-N,LOWMUVRHCWXGNS,CCc1sc(C(=O)NCc2ccccc2)cc1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.8526513576507568
LPCSWLDMVXTTIX-UHFFFAOYSA-N,LPCSWLDMVXTTIX,CC(=O)NC1=NN(C(C)=O)C(c2ccccn2)S1,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.2384191006422042
LPJSCNGPVFKCPC-UHFFFAOYSA-N,LPJSCNGPVFKCPC,CC(=O)Nc1cccc(OCc2c(F)cccc2Cl)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
LPTRWCKPIUHTFU-UHFFFAOYSA-N,LPTRWCKPIUHTFU,O=C1Nc2ccccc2C1Cc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch6,1.0,0.0060143340378999,0.0073970961384475,0.6668182015419006
LPXQGRLCRCZNNA-UHFFFAOYSA-N,LPXQGRLCRCZNNA,COc1ccccc1N1C(=S)NC2CS(=O)(=O)CC21,geom_drugs,True,batch6,0.5504130125045776,0.0,0.0,0.16025310754776
LQCAYZNOICPVFL-UHFFFAOYSA-N,LQCAYZNOICPVFL,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Br,geom_drugs,True,batch6,1.0,0.0,0.0,0.1649752408266067
LQEHRDHPSSJMCY-UHFFFAOYSA-N,LQEHRDHPSSJMCY,CCC1CN(C(=O)Nc2cccc(C)c2)c2cc(C)ccc2O1,geom_drugs,True,batch6,0.7976417541503906,0.0127968667075037,0.0398635491728782,0.1758566945791244
LQOKYYVAJABDKY-UHFFFAOYSA-N,LQOKYYVAJABDKY,CCc1ccccc1NC(=O)Cc1cn(C)c2ccccc12,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
LQYCBEYRAHDIRD-UHFFFAOYSA-O,LQYCBEYRAHDIRD,COc1ccc(CC(=O)OC2CCC[NH+](C)C2)cc1,geom_drugs,True,batch6,0.9711086750030518,0.081352949142456,0.0813538134098053,0.6175133585929871
LRMURALCBANCSV-UHFFFAOYSA-N,LRMURALCBANCSV,CC(NC(=O)c1ccc(N)cc1)c1ccccc1,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.4876676797866821
LRSRCFMICRUHEH-UHFFFAOYSA-N,LRSRCFMICRUHEH,Cn1c(CO)cnc1SCc1c(Cl)cccc1Cl,geom_drugs,True,batch6,1.0,0.1002491861581802,0.1164967641234397,0.4879747033119201
LRTTWEJFJLKDLY-UHFFFAOYSA-N,LRTTWEJFJLKDLY,Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1C,geom_drugs,True,batch6,0.9480178356170654,0.0058203237131237,0.0121147036552429,0.6326244473457336
LRTZQXXWFYSUTG-UHFFFAOYSA-N,LRTZQXXWFYSUTG,CCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,geom_drugs,True,batch6,0.6679243445396423,0.0,0.0,0.4259696006774902
LRWRYVCRXIZHKP-UHFFFAOYSA-N,LRWRYVCRXIZHKP,O=C(CN1C(=O)CSC1=O)Nc1ccccc1F,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.7577627897262573
LRYLEYXCCZSAPD-UHFFFAOYSA-O,LRYLEYXCCZSAPD,Cc1[nH]c2ccccc2c1CCC[NH2+]C1CCCCC1,geom_drugs,True,batch6,1.0,0.0677955001592636,0.0993454605340957,0.9622683525085448
LRYNJESMABQHGG-UHFFFAOYSA-N,LRYNJESMABQHGG,COc1cc(C(C#N)N2CCCCC2)ccc1O,geom_drugs,True,batch6,0.8195165395736694,0.0402135662734508,0.1051176935434341,0.2919664978981018
LSAMSKZFSOOPQF-UHFFFAOYSA-N,LSAMSKZFSOOPQF,CCOc1ncccc1C(=O)Nc1ccc(F)c(F)c1,geom_drugs,True,batch6,0.7692660689353943,0.0,0.0,0.3530653119087219
LSKKMLROJYDKDT-UHFFFAOYSA-N,LSKKMLROJYDKDT,CCc1nc2sc3c(=O)[nH]cnc3c2c2c1CSC(C)(C)C2,geom_drugs,True,batch6,0.468513935804367,0.0,0.0,0.618517279624939
LSQGCHAXWDMUKT-UHFFFAOYSA-N,LSQGCHAXWDMUKT,O=C(NC1CC1)c1cccc(Oc2ccccc2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5109428763389587
LSVZHDSVNYRWDQ-UHFFFAOYSA-N,LSVZHDSVNYRWDQ,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cccc(Cl)c1,geom_drugs,True,batch6,1.0,0.0262433905154466,0.0435596033930778,0.4802691340446472
LTEZKQDRWIMWHA-UHFFFAOYSA-N,LTEZKQDRWIMWHA,COc1ccc(C)cc1NC(=O)COC(C)=O,geom_drugs,True,batch6,0.6719930768013,0.0167333222925663,0.0417244769632816,0.6949798464775085
LTGPLPDAYODTGM-UHFFFAOYSA-N,LTGPLPDAYODTGM,O=C(NN=C1CCCCCC1)c1ccc(Br)o1,geom_drugs,True,batch6,0.9751774072647096,0.0087534952908754,0.0454370006918907,0.2367836833000183
LTKPNVIOJXXSDI-UHFFFAOYSA-N,LTKPNVIOJXXSDI,O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,1.0,0.009925665333867,0.0107187610119581,0.6333818435668945
LTUSKTNXBBMQAS-UHFFFAOYSA-N,LTUSKTNXBBMQAS,O=C(Nc1ccccc1)C1C(c2ccccc2)C1(Cl)Cl,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.2001660764217376
LTYRDPMOZHAWTD-UHFFFAOYSA-N,LTYRDPMOZHAWTD,CCC(C)Nc1cc(C)c(C#N)c2nc3ccccc3n12,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.370076835155487
LUAUXOKBYPFMSW-UHFFFAOYSA-N,LUAUXOKBYPFMSW,CCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1OC,geom_drugs,True,batch6,1.0,0.0202650893479585,0.0466068424284458,0.0
LUBQQOLNVIEZBA-UHFFFAOYSA-N,LUBQQOLNVIEZBA,O=C(CNC(=O)c1cccs1)c1ccc(F)cc1,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.0
LUINDDOUWHRIPW-UHFFFAOYSA-N,LUINDDOUWHRIPW,COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl,geom_drugs,True,batch6,0.9070757627487184,0.0,0.0,0.7516074180603027
LULHVGICRDFCII-UHFFFAOYSA-N,LULHVGICRDFCII,COc1cc(C)c(CNc2cccc(C)c2)cc1C,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.8480703830718994
LUNPXWMWSAVMIQ-UHFFFAOYSA-N,LUNPXWMWSAVMIQ,CCNc1nc(Oc2ccc(F)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch6,0.8183004260063171,4.921330037177541e-05,0.0115648368373513,0.1348567456007003
LUZUAYAKZLCOCQ-UHFFFAOYSA-N,LUZUAYAKZLCOCQ,COC1=CC(=O)C(O)=CC1=CC=Cc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
LVATUHXCUVGRKS-UHFFFAOYSA-N,LVATUHXCUVGRKS,COc1ccc(COc2cccnc2N)cc1,geom_drugs,True,batch6,0.8973469734191895,0.012292681261897,0.1306573152542114,0.2303311228752136
LVPCQBQMMCCPAO-UHFFFAOYSA-N,LVPCQBQMMCCPAO,Cc1cc(Cc2ccc([N+](=O)[O-])cc2)c(C)cn1,geom_drugs,True,batch6,1.0,0.1580003798007965,0.1639271527528762,0.5671234130859375
LVWNWKJWEOCQGC-UHFFFAOYSA-N,LVWNWKJWEOCQGC,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch6,1.0,0.0137450601905584,0.139904037117958,0.0
LVYIHIWNCGZDGT-UHFFFAOYSA-N,LVYIHIWNCGZDGT,CCC1CCCCN1C(=O)CCn1ccnc1,geom_drugs,True,batch6,1.0,0.1901087164878845,0.1942460834980011,0.6408401131629944
LWTBUSKGBRAQIA-UHFFFAOYSA-N,LWTBUSKGBRAQIA,Cc1ccccc1NC(=O)COc1ccccc1C,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.4761521816253662
LXCHXBMLVWLBGA-OUKQBFOZSA-N,LXCHXBMLVWLBGA,C(=C\c1nc(N2CCCC2)c2ccccc2n1)/c1ccccc1,geom_drugs,True,batch6,0.9192217588424684,0.0209189932793378,0.0903060883283615,0.0
LXFJUBBVCGEBBW-UHFFFAOYSA-N,LXFJUBBVCGEBBW,Nc1ccc2c(c1Cl)C(=O)c1ccc(N)c(Cl)c1C2=O,geom_drugs,True,batch6,0.8033018708229065,0.0,0.0,0.6787403225898743
LXMTXTWDKWLXOJ-UHFFFAOYSA-N,LXMTXTWDKWLXOJ,O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.0
LXNQITSPGGEHPV-MBMBEWJWSA-N,LXNQITSPGGEHPV,C[C@@]12CCC3[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)(C[C@H]1O)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.6531927585601807
LXTHSKYCMOLNLE-UHFFFAOYSA-N,LXTHSKYCMOLNLE,COc1ccc(C2Nc3ccccc3C(=O)N2C2CCCCC2)cc1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.2745475471019745
LXWGFYRUAGBBNK-NEPJUHHUSA-N,LXWGFYRUAGBBNK,CC(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1,geom_drugs,True,batch6,0.6460495591163635,0.0025840634480118,0.0419411398470401,0.3160225749015808
LXXLJUCHPKCHCN-UHFFFAOYSA-O,LXXLJUCHPKCHCN,O=C(NCC[NH+]1CCCC1)c1ccc(Br)cc1,geom_drugs,True,batch6,1.0,0.0679485127329826,0.1545564085245132,0.2788455188274383
LYAFPRADHVEKKQ-SXGWCWSVSA-N,LYAFPRADHVEKKQ,Cn1cc(/C=N\NC(=O)c2cccs2)c2ccccc21,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.0
LYJVIKGETNIJGO-PEZBUJJGSA-O,LYJVIKGETNIJGO,CC(=O)/C(=N/Nc1ccccc1C)[NH+]1CCOCC1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.1283525973558426
LYLBWAJKHAOCLX-UHFFFAOYSA-N,LYLBWAJKHAOCLX,Cc1ccc(CCNC(=O)NC(C)(C)C)cc1,geom_drugs,True,batch6,0.949233889579773,0.0015280119841918,0.0430667735636234,0.049675103276968
LYOJZTBFUOPKBA-UHFFFAOYSA-N,LYOJZTBFUOPKBA,CCCC(C(=O)NC1=NCCS1)c1ccccc1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.0
LYPMYQFAMLMBLK-UHFFFAOYSA-N,LYPMYQFAMLMBLK,CC(C)C(O)(C#CCN1CCCCC1)C(C)C,geom_drugs,True,batch6,1.0,0.0920243561267852,0.1318484246730804,0.5800302028656006
LYSBRRGPHIJPGG-UHFFFAOYSA-N,LYSBRRGPHIJPGG,O=C(O)c1ccccc1C(=O)Nc1ccccn1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.3361921310424804
LYTWDWCQUGSJLP-UHFFFAOYSA-N,LYTWDWCQUGSJLP,Cc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1C,geom_drugs,True,batch6,0.9484381675720216,0.0,0.0,0.0
LZEXAXRBGRAXMT-UHFFFAOYSA-N,LZEXAXRBGRAXMT,CCNC(=O)C(Sc1ccccc1)c1ccccc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.4197567105293274
LZGBONBIPINSCH-UHFFFAOYSA-N,LZGBONBIPINSCH,O=C(NCc1cccnc1)Nc1ccc(F)cc1F,geom_drugs,True,batch6,1.0,0.0242113936692476,0.0431318879127502,0.4427072405815124
LZLBTHDABYEIBC-UHFFFAOYSA-N,LZLBTHDABYEIBC,Cc1ccc(NC(=O)Nn2cnnc2)c(C)c1,geom_drugs,True,batch6,0.8973469734191895,0.018879123032093,0.0432136431336402,0.0
LZNFAQMNKBRVMV-UHFFFAOYSA-N,LZNFAQMNKBRVMV,CN(CCc1ccccn1)Cc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch6,0.94516521692276,0.09266347438097,0.1284933537244796,0.4687193036079407
MAEIOALPVSLSSF-UHFFFAOYSA-N,MAEIOALPVSLSSF,S=C(NC1CCCCC1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6466928124427795
MAHHEUJIITYGOD-UHFFFAOYSA-N,MAHHEUJIITYGOD,CC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.0
MAKAUYWKQYUZPW-UHFFFAOYSA-N,MAKAUYWKQYUZPW,O=C(NCc1ccccc1)c1c(Cl)nc(Cl)c(Cl)c1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
MAPCDSWAEFTVIT-UHFFFAOYSA-N,MAPCDSWAEFTVIT,CC1CC1C(=O)Nc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2952205538749695
MAXFUVUCUOOQKX-UHFFFAOYSA-N,MAXFUVUCUOOQKX,Fc1cccc(NC(=S)NCCc2ccccc2)c1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.1508501917123794
MAZQRAQBFNFFGC-UHFFFAOYSA-N,MAZQRAQBFNFFGC,Cc1cc(C)c(S(=O)(=O)Nc2ccccn2)c(C)c1,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.283388614654541
MBBJQTSNKDFMDU-UHFFFAOYSA-N,MBBJQTSNKDFMDU,O=C(c1n[nH]c(=O)c2ccccc12)N1CCOCC1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.4365779757499695
MBUVEWMHONZEQD-UHFFFAOYSA-O,MBUVEWMHONZEQD,C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,geom_drugs,True,batch6,1.0,0.1285798251628875,0.1317656636238098,0.633876383304596
MCEZLRUOGAVHFQ-UHFFFAOYSA-N,MCEZLRUOGAVHFQ,c1ccc(Oc2cccc(CN3CCCCC3)c2)cc1,geom_drugs,True,batch6,1.0,0.1395538002252578,0.1396754086017608,0.8307287693023682
MCJZKLMMCDJYFD-UHFFFAOYSA-O,MCJZKLMMCDJYFD,C[NH+](C)CC#CCOC(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,0.9929835200309752,0.0001528202410554,0.1486531198024749,0.0
MCKNEKIYWFXGCV-CMDGGOBGSA-N,MCKNEKIYWFXGCV,Cc1ccc(CNC(=O)/C=C/c2cccs2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
MCLUEMCCJSTHSD-UHFFFAOYSA-N,MCLUEMCCJSTHSD,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch6,0.845880389213562,0.0089181195944547,0.010718141682446,0.7117726802825928
MCSJVIRIPKYNJI-UHFFFAOYSA-N,MCSJVIRIPKYNJI,CCc1ccccc1N1CN(Cc2ccco2)CNC1=S,geom_drugs,True,batch6,0.8495286703109741,0.075746864080429,0.1554337739944458,0.0
MDBWIEUHELXSEL-UHFFFAOYSA-N,MDBWIEUHELXSEL,O=C1CC(NC(=O)c2ccc(Cl)cc2)C(=O)N1,geom_drugs,True,batch6,0.520400881767273,0.0,0.0,0.6419028639793396
MDFBXDMDZYCXIT-UHFFFAOYSA-N,MDFBXDMDZYCXIT,CSc1nc(Cl)cc(Nc2ccccc2N)n1,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.7872425317764282
MDJBFHMSAURJPH-UHFFFAOYSA-N,MDJBFHMSAURJPH,COc1ccc(NC2=NC(C)(CO)CS2)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0334207415580749,0.114145740866661,0.1670670360326767
MDMGXNAXOWLMAY-UHFFFAOYSA-N,MDMGXNAXOWLMAY,COc1ccccc1OCCNC1CCCC1,geom_drugs,True,batch6,1.0,0.1465270072221756,0.1465353965759277,0.6210840344429016
MDNGJPXNRGKQMM-UHFFFAOYSA-N,MDNGJPXNRGKQMM,CC1(C)NC(=O)N(c2ccccc2Cl)C1(C)NO,geom_drugs,True,batch6,1.0,0.0195230860263109,0.0425085946917533,0.1002725064754486
MDOIIYGQVCFJMK-UHFFFAOYSA-N,MDOIIYGQVCFJMK,O=C(c1ccco1)N1CCN=C1SCc1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.0437591820955276,0.0832597091794014,0.5370854139328003
MDRZZFBPVFJTIQ-UHFFFAOYSA-N,MDRZZFBPVFJTIQ,Cc1occc1C(=O)Nc1ccccc1C(=O)O,geom_drugs,True,batch6,0.6460495591163635,0.0,0.0,0.0
MDXBFBULXUNZSA-UHFFFAOYSA-N,MDXBFBULXUNZSA,N#Cc1ccccc1NC(=S)NC(=O)C1CCC1,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.527061402797699
MEGBMMBSVBVXHN-UHFFFAOYSA-N,MEGBMMBSVBVXHN,CC1CN(C(=O)Nc2ccc(Br)cc2Cl)CC(C)O1,geom_drugs,True,batch6,1.0,0.0426828674972057,0.0428693667054176,0.408042699098587
MEJUVKDBEDNEBI-UHFFFAOYSA-N,MEJUVKDBEDNEBI,Cc1ccnc(NC(=S)NC(=O)c2cccs2)c1,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.06537776440382
MEXWLXPWXPJGNT-UHFFFAOYSA-O,MEXWLXPWXPJGNT,[NH3+]CCc1nnc(SCc2ccc(F)cc2)o1,geom_drugs,True,batch6,0.94516521692276,0.0365718230605125,0.1611202955245971,0.0
MFCCZIQFWPIGRU-UHFFFAOYSA-N,MFCCZIQFWPIGRU,S=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.1112696230411529,0.1254027187824249,0.725484311580658
MFHUNQJYZGSETA-UHFFFAOYSA-N,MFHUNQJYZGSETA,O=C(Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1,geom_drugs,True,batch6,0.7721186280250549,0.0279286801815032,0.0327511988580226,0.465214341878891
MFRYUZBSBKMKLG-UHFFFAOYSA-N,MFRYUZBSBKMKLG,Cc1cccc(NC(=O)CN2CCCCCC2)c1,geom_drugs,True,batch6,1.0,0.0579473637044429,0.1247218698263168,0.0
MFVRTVRJXLTWFP-UHFFFAOYSA-N,MFVRTVRJXLTWFP,CC(=O)c1ccc(N=c2scc(C)n2C(C)C)cc1,geom_drugs,True,batch6,0.9670400023460388,0.0410171635448932,0.0897016003727912,0.0
MGFAUJMDUGNMKL-UHFFFAOYSA-N,MGFAUJMDUGNMKL,O=C(CN1CCCC1=O)NCCc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6275697946548462
MGKDBNRNMYBWCF-UHFFFAOYSA-N,MGKDBNRNMYBWCF,Cc1cc(NC(=O)c2nn(C)c(C)c2Br)no1,geom_drugs,True,batch6,0.9224947094917296,0.0,0.0,0.0
MGNASFRGYKAMPD-UHFFFAOYSA-N,MGNASFRGYKAMPD,O=C(CCl)Nc1ccc(N2CCCCCC2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3870870471000671
MGWXDNLELKPYNN-UHFFFAOYSA-N,MGWXDNLELKPYNN,CCC(NC(=O)C1CCCC1)c1ccc(C)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6881657838821411
MHDSNTIFOYTVRI-UHFFFAOYSA-N,MHDSNTIFOYTVRI,CCOC(=O)C1=C(C)NC(=NC)SC1c1ccccc1,geom_drugs,True,batch6,0.8973469734191895,0.0408151373267173,0.0413743145763874,0.5112549066543579
MHFBISFDLRWTLQ-UHFFFAOYSA-O,MHFBISFDLRWTLQ,N#CC(c1ccccc1)C1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.1060065180063247,0.1266674250364303,0.7715713977813721
MHHOOEQCZIIIGO-UHFFFAOYSA-N,MHHOOEQCZIIIGO,CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
MHMCQYNXOUFOJL-UHFFFAOYSA-N,MHMCQYNXOUFOJL,COC(=O)c1sccc1NC(=O)c1ccc(C)o1,geom_drugs,True,batch6,0.6938678622245789,0.038217443972826,0.0459390990436077,0.1676384508609771
MHMPPZKIXAWTSO-UHFFFAOYSA-N,MHMPPZKIXAWTSO,CCOC(=O)c1c(Cc2ccc(Cl)cc2)c[nH]c1C,geom_drugs,True,batch6,1.0,0.0115305799990892,0.0474286489188671,0.3895423412322998
MHOMMUILWJPQIV-UHFFFAOYSA-N,MHOMMUILWJPQIV,CN1CCN(C(N)=NC(=O)c2ccccc2)CC1,geom_drugs,True,batch6,0.7279486656188965,0.0080538745969533,0.0466951839625835,0.1853502094745636
MHYOJCCXXFOJOM-UHFFFAOYSA-N,MHYOJCCXXFOJOM,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2ccncc2)C1,geom_drugs,True,batch6,1.0,0.125491201877594,0.1292615234851837,0.6189896464347839
MIFHKOHVBCPEAO-UHFFFAOYSA-N,MIFHKOHVBCPEAO,CC1CCCN(C2(O)C(=O)Nc3c(C(F)(F)F)cccc32)C1,geom_drugs,True,batch6,0.8936986327171326,0.0491622239351272,0.0575047060847282,0.3050623536109924
MIVYGARWDRAXLP-UHFFFAOYSA-N,MIVYGARWDRAXLP,CC1CCN(CCc2nc3ccccc3[nH]2)CC1,geom_drugs,True,batch6,0.8454599976539612,0.1036092266440391,0.1326037496328354,0.4008044004440307
MJBQPDVFYSPJBT-UHFFFAOYSA-N,MJBQPDVFYSPJBT,CSc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,geom_drugs,True,batch6,0.6979365348815918,0.0,0.0,0.3938331007957458
MJEMDNZLQPIJIE-UHFFFAOYSA-N,MJEMDNZLQPIJIE,Cc1ccc(NC2=NCC(=O)N2Cc2ccccc2)c(C)c1,geom_drugs,True,batch6,0.9970521926879884,0.0080503299832344,0.0438899807631969,0.1872426271438598
MJGRYXZSQLEYFL-UHFFFAOYSA-N,MJGRYXZSQLEYFL,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1,geom_drugs,True,batch6,0.8199369311332703,0.004874154459685,0.0112884594127535,0.0
MJHATJHPFWUYCD-UHFFFAOYSA-N,MJHATJHPFWUYCD,CNC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.203434944152832
MJKRQECPLJZNAK-UHFFFAOYSA-N,MJKRQECPLJZNAK,CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1,geom_drugs,True,batch6,1.0,0.01781334169209,0.0773030593991279,0.9000558257102966
MJMCMPHWPCTTCY-OQLLNIDSSA-N,MJMCMPHWPCTTCY,CN(C)/C=N/c1ncc(C(=O)c2ccccc2)s1,geom_drugs,True,batch6,0.8932783007621765,0.0311924424022436,0.1529589742422104,0.2966698408126831
MJTDUHQGFMMCRU-UHFFFAOYSA-N,MJTDUHQGFMMCRU,S=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.0
MJUFMNKLYSRONJ-DHDCSXOGSA-N,MJUFMNKLYSRONJ,O=C(N/N=C\c1cccnc1)c1ccccc1O,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.7654271721839905
MKHKACFWXKEBBF-UHFFFAOYSA-N,MKHKACFWXKEBBF,CC(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.0
MKLNWHIFBWASRP-UHFFFAOYSA-N,MKLNWHIFBWASRP,Cc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.4716840088367462
MKPLPAVHCPIJHN-INIZCTEOSA-N,MKPLPAVHCPIJHN,S=C1NC[C@H](CC2CCCCC2)N1CC1CCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2658914029598236
MKVCPIFDQISPHT-UHFFFAOYSA-N,MKVCPIFDQISPHT,CSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.0396116226911544
MKWNXTOAYQUENM-UHFFFAOYSA-N,MKWNXTOAYQUENM,CCN(CC)CCn1c2ccccc2c2nc(C)sc21,geom_drugs,True,batch6,0.5722878575325012,0.0018505937187001,0.1270625591278076,0.0166586004197597
MLMSWRFVLJZNRV-UHFFFAOYSA-N,MLMSWRFVLJZNRV,Fc1ccc(NC(=S)NCCc2ccccc2)c(F)c1F,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.5373905301094055
MLOHPDFHPUZMAS-UHFFFAOYSA-O,MLOHPDFHPUZMAS,O=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCCCC1,geom_drugs,True,batch6,1.0,0.1264070272445678,0.1287432014942169,0.5965465307235718
MLZOQSJEXLROFX-UHFFFAOYSA-N,MLZOQSJEXLROFX,O=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F,geom_drugs,True,batch6,1.0,0.0101440409198403,0.0273800734430551,0.0
MMBNDNZDACNPGJ-UHFFFAOYSA-N,MMBNDNZDACNPGJ,Cc1ccccc1Nc1nccc(N(C)C)c1C#N,geom_drugs,True,batch6,1.0,0.1549052298069,0.1560291349887848,0.5487427115440369
MMBQRUPJMGVGDK-UHFFFAOYSA-N,MMBQRUPJMGVGDK,O=C(Nc1cccnc1)C1(c2ccc(Cl)cc2)CCCC1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.1850806027650833
MMBWRKVMICHSEQ-UHFFFAOYSA-N,MMBWRKVMICHSEQ,CN(C)C(CNc1ncccn1)c1ccccc1,geom_drugs,True,batch6,0.7716982960700989,0.0325830727815628,0.1253973245620727,0.3240852952003479
MMOUYBCDJMEUFG-DUXPYHPUSA-N,MMOUYBCDJMEUFG,O=c1nc(/C=C/c2ccc(Cl)cc2Cl)cc(C(F)(F)F)[nH]1,geom_drugs,True,batch6,1.0,0.0086856046691536,0.0288616996258497,0.6672042608261108
MMRCPWNFCVKIEK-UHFFFAOYSA-N,MMRCPWNFCVKIEK,CC(C)(C)c1cc(Cl)ccc1OCCn1ccnc1,geom_drugs,True,batch6,0.8235852122306824,0.1922161281108856,0.1930025070905685,0.4721949696540832
MMWLSLOVMJAJPD-UHFFFAOYSA-N,MMWLSLOVMJAJPD,CC(C)(C)C(=O)c1cnc(Nc2ccccc2)s1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
MMZPXYKMQBKGEX-UHFFFAOYSA-N,MMZPXYKMQBKGEX,CC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6035826802253723
MNCQVPNRGXRDFK-UHFFFAOYSA-N,MNCQVPNRGXRDFK,COc1ccccc1CC(=O)Nc1cc(C)ccn1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
MNHKYILFRYVHFG-UHFFFAOYSA-N,MNHKYILFRYVHFG,O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1,geom_drugs,True,batch6,1.0,0.0,0.0,0.295255184173584
MNIKITZSEMBLLP-UHFFFAOYSA-N,MNIKITZSEMBLLP,CNC(=O)COc1ncnc2sc(C)c(C)c12,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.4050213992595672
MNMCBHZCZCHXCZ-UHFFFAOYSA-N,MNMCBHZCZCHXCZ,Cn1nc(C(C)(C)C)c(NC(=O)c2cccs2)c1C(C)(C)C,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.4080533683300018
MNQWPAYJIRUGMP-UHFFFAOYSA-N,MNQWPAYJIRUGMP,O=C(CN1CCCCC1)Nc1ccc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,1.0,0.0232248809188604,0.0471212565898895,0.0
MNTSESUUQOVRJQ-UHFFFAOYSA-N,MNTSESUUQOVRJQ,CC(C1CC1)N(C(=O)c1ccccc1O)c1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.4488594233989715
MOGCSGUMZOTCPB-UHFFFAOYSA-N,MOGCSGUMZOTCPB,Cc1c(O)c(CN(C)C)cc2c1oc(=O)c1ccccc12,geom_drugs,True,batch6,1.0,0.0637390986084938,0.086786463856697,0.7972574830055237
MOKNSKBBMOCKOB-UHFFFAOYSA-N,MOKNSKBBMOCKOB,COc1ccc(CC(=O)N2CCN=C2SC)cc1,geom_drugs,True,batch6,0.9711086750030518,0.0088999001309275,0.0896993353962898,0.1371711939573288
MOSMWOVZLDTWJS-UHFFFAOYSA-N,MOSMWOVZLDTWJS,Cc1ccc(C2NC(=O)c3c(sc(C)c3C)N2)c(O)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.3842573761940002
MPBGWYPDYQRNEJ-ALCCZGGFSA-N,MPBGWYPDYQRNEJ,Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.3514673709869385
MPGPWXWDJFDOQG-UHFFFAOYSA-N,MPGPWXWDJFDOQG,Cc1ccccc1NC(=O)c1onc2c1CCCC2,geom_drugs,True,batch6,1.0,0.0,0.0,0.2975205779075622
MPHNYXGIZYEALO-UHFFFAOYSA-N,MPHNYXGIZYEALO,CC(C)(C)c1cc(NC(=O)c2ccco2)no1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.5207810997962952
MPLACVPYQFZLDY-VIZOYTHASA-N,MPLACVPYQFZLDY,Cc1ccccc1CO/N=C/c1[nH]ncc1Br,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.3025543987751007
MPLIECHZNIUSQA-UHFFFAOYSA-N,MPLIECHZNIUSQA,CC(C)CNC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,geom_drugs,True,batch6,0.7757669687271118,0.0,0.0,0.6560458540916443
MPPARKDPKXZYBJ-UHFFFAOYSA-N,MPPARKDPKXZYBJ,Cc1nc(NN)c2c3c(sc2n1)COC(C)(C)C3,geom_drugs,True,batch6,0.8495286703109741,0.0,0.0,0.4899141490459442
MPPRJHFQKSRLTI-UHFFFAOYSA-O,MPPRJHFQKSRLTI,O=C(OCC[NH+]1CCCCC1)c1ccccc1Br,geom_drugs,True,batch6,1.0,0.0401403047144413,0.0848366022109985,0.0
MPXWIWCJZHUHQR-UHFFFAOYSA-O,MPXWIWCJZHUHQR,C[NH+]1CCC(Oc2ccccc2Sc2ccc(C(F)(F)F)cc2)CC1,geom_drugs,True,batch6,0.7980621457099915,0.0532679334282875,0.0604806765913963,0.3365730047225952
MQEVKYIOPXUNDM-UHFFFAOYSA-N,MQEVKYIOPXUNDM,Cc1ccccc1NC(=O)c1ccc2c(c1)N(C)CCS2,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.3394794464111328
MQGJLLGDRSSQQU-NTCAYCPXSA-N,MQGJLLGDRSSQQU,O=[N+]([O-])c1ccccc1N/N=C1\CC2CC=CC12,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.2859268188476562
MQODCIHAJKQGSP-UHFFFAOYSA-N,MQODCIHAJKQGSP,CCOC(=O)C1CCCCN1Cc1ccccc1C(F)(F)F,geom_drugs,True,batch6,1.0,0.0435572229325771,0.0490394197404384,0.4942665100097656
MQOJHYTZHAPNJK-UHFFFAOYSA-N,MQOJHYTZHAPNJK,Cc1nn(C)cc1S(=O)(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.8326128721237183
MQTJXAAFBZGISI-UHFFFAOYSA-O,MQTJXAAFBZGISI,Cc1ccccc1C[NH2+]Cc1ccc2c(c1)OCO2,geom_drugs,True,batch6,1.0,0.0508244484663009,0.1439779251813888,0.0
MQXGDOLOVNTENR-UHFFFAOYSA-N,MQXGDOLOVNTENR,CCCOC(=S)NC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch6,0.6241747736930847,0.0,0.0,0.2629555463790893
MQXVNBNXHKWGHZ-UHFFFAOYSA-O,MQXVNBNXHKWGHZ,CCNC(=S)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.060014184564352,0.1444897949695587,0.0
MRBSNCWFEALXNY-UHFFFAOYSA-N,MRBSNCWFEALXNY,O=C(NC1CCCCCCC1)c1ccccc1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.454955905675888
MRHIZGABXJUOFN-UHFFFAOYSA-N,MRHIZGABXJUOFN,O=C(NCCc1ccccc1)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.5972899794578552
MRMJYYSCIZWIOJ-CXUHLZMHSA-N,MRMJYYSCIZWIOJ,CC1(C)CC(=O)C(/C=N/c2ccccn2)=C(O)C1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
MSAMYZZCDZWSEE-UHFFFAOYSA-N,MSAMYZZCDZWSEE,Cc1ccc2nc(-c3cccnc3)c(NC3CCCCC3)n2c1,geom_drugs,True,batch6,0.7457547783851624,0.0314809791743755,0.1949876695871353,0.0726291686296463
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NGWJNKNPHSHBJZ-UHFFFAOYSA-N,NGWJNKNPHSHBJZ,Cc1cccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6932698488235474
NHNGHVMVHQCWQC-UHFFFAOYSA-O,NHNGHVMVHQCWQC,CN1CC[NH+](CC(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch6,1.0,0.1089390218257904,0.1178763434290885,0.3941697180271148
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NIKFQARTHANUFX-UHFFFAOYSA-N,NIKFQARTHANUFX,OCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch6,0.8276538848876953,0.0,0.0,0.9198041558265686
NIPXLHWMDHAKQP-UHFFFAOYSA-N,NIPXLHWMDHAKQP,O=C(NN=C1CCCC1)c1cc(Cl)cc(Cl)c1O,geom_drugs,True,batch6,0.7238799929618835,0.0,0.0,0.3227094113826751
NIQCZCOHEXCDPN-IUXPMGMMSA-N,NIQCZCOHEXCDPN,C/C(=N/Nc1ncc(Br)cn1)c1ccc(Br)cc1,geom_drugs,True,batch6,0.8446642756462097,0.0,0.0,0.0045764474198222
NISLLQUWIJASOV-UHFFFAOYSA-N,NISLLQUWIJASOV,CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.8234157562255859
NITCNTVBKPTKSV-CATOGVHLSA-N,NITCNTVBKPTKSV,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch6,0.9970521926879884,0.1359257996082306,0.1419829428195953,0.6399320960044861
NIUAGZPKSVQRLN-NTEUORMPSA-N,NIUAGZPKSVQRLN,CN(C)C/C=C/C(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0011062934063374,0.1200356110930442,0.0
NIUUWDFMVWJKAN-UHFFFAOYSA-N,NIUUWDFMVWJKAN,Cc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C,geom_drugs,True,batch6,0.6967204213142395,0.0315277129411697,0.0946705788373947,0.4102136194705963
NIVQIHDOPLWPTB-UHFFFAOYSA-N,NIVQIHDOPLWPTB,Cc1cc(NC(=O)c2ccc(Br)cc2)nc(C)n1,geom_drugs,True,batch6,0.9410965442657472,0.0,0.0,0.5462316870689392
NIVRHNCCZCOSEE-UHFFFAOYSA-N,NIVRHNCCZCOSEE,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1F,geom_drugs,True,batch6,0.8442438840866089,0.0146678276360034,0.037439115345478,0.2773937582969665
NIYKEZIDZFLYKJ-UHFFFAOYSA-N,NIYKEZIDZFLYKJ,Cc1nn(C)cc1CNC(=O)c1ccc(Br)o1,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.297637790441513
NJJAIWALWICWIB-UHFFFAOYSA-N,NJJAIWALWICWIB,Cc1ccnc(NC2(C(F)(F)F)N=C3SCCN3C2=O)c1,geom_drugs,True,batch6,0.8718238472938538,0.0444852374494075,0.0688496530055999,0.390349805355072
NJKRFQIWDJSYOK-UHFFFAOYSA-N,NJKRFQIWDJSYOK,Cc1cccc(C)c1NC(=O)CN1CCNCC1,geom_drugs,True,batch6,1.0,0.1404511332511901,0.1514223664999008,0.5664194226264954
NJLAWKXFFMAQLJ-UHFFFAOYSA-N,NJLAWKXFFMAQLJ,CN(NS(C)(=O)=O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,0.8852009773254395,0.0090299556031823,0.0112636983394622,0.7393811941146851
NJUCKTGVTQLAHS-UHFFFAOYSA-N,NJUCKTGVTQLAHS,CCC(Oc1cccc(Cl)c1)C(=O)N1CCCN(C)CC1,geom_drugs,True,batch6,1.0,0.0832695141434669,0.1253186017274856,0.4901160597801208
NKQZJNZTZBKTAK-UHFFFAOYSA-N,NKQZJNZTZBKTAK,CC[n+]1cc(C)ccc1/C=C/c1ccc(N(C)C)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2590084969997406
NKTKIUMYRPZGOC-UHFFFAOYSA-N,NKTKIUMYRPZGOC,CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2)n1,geom_drugs,True,batch6,0.7198113203048706,0.0905261263251304,0.0918466821312904,0.3413524031639099
NKYUKROTGDGGHB-UHFFFAOYSA-N,NKYUKROTGDGGHB,COc1cccc(N=Cc2ccc(O)cc2O)c1,geom_drugs,True,batch6,0.8235852122306824,0.1177231222391128,0.124730572104454,0.4934341013431549
NLKZVBYUDYDZDU-UHFFFAOYSA-N,NLKZVBYUDYDZDU,Cc1ccc(NC(=O)Nn2cnnc2)cc1Cl,geom_drugs,True,batch6,0.8333140015602112,0.0299921426922082,0.0438001416623592,0.3342110514640808
NLNQZNNOWHAXNU-UHFFFAOYSA-N,NLNQZNNOWHAXNU,O=C(Cc1cccc2ccccc12)NCC1CCCO1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4453035593032837
NLPXSBKAHDIPHA-UKTHLTGXSA-O,NLPXSBKAHDIPHA,O=C(C[n+]1ccccc1)N/N=C/c1ccco1,geom_drugs,True,batch6,0.6979365348815918,0.0205907542258501,0.0440967231988906,0.0
NMBZINJRGOLNHQ-UHFFFAOYSA-N,NMBZINJRGOLNHQ,CCOC(=O)c1c(C)[nH]c2c1cc(O)c1ccccc12,geom_drugs,True,batch6,0.9711086750030518,0.0150590743869543,0.0461728312075138,0.1941209584474563
NMIYIWDEXLKJGO-UHFFFAOYSA-N,NMIYIWDEXLKJGO,CC1=C(C#N)C(c2ccc(O)cc2)C(C#N)=C(C)N1,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.0
NMJAUHAIMXYPSJ-UHFFFAOYSA-N,NMJAUHAIMXYPSJ,COc1cccc(S(=O)(=O)Nc2cccnc2)c1,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.4314214885234833
NMMKMJYWBKFVKJ-UHFFFAOYSA-O,NMMKMJYWBKFVKJ,CC(C[NH+]1CCCCC1)OC(=O)c1ccccc1F,geom_drugs,True,batch6,1.0,0.072563849389553,0.0740294232964515,0.4403615295886993
NMVHFUQDNLZNJJ-UHFFFAOYSA-N,NMVHFUQDNLZNJJ,CCC(C(=O)NC1CCN(C)CC1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0935897082090377,0.1397745162248611,0.5725014209747314
NMVJJEDURJILIY-UHFFFAOYSA-N,NMVJJEDURJILIY,Cc1ccc2c(c1)c1c(n2CC(O)CN2CCCCC2C)CCCC1,geom_drugs,True,batch6,1.0,0.0851827189326286,0.0917364209890365,0.8379926085472107
NNCJNZLSIUWYRF-UHFFFAOYSA-N,NNCJNZLSIUWYRF,CC1(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)CC1,geom_drugs,True,batch6,0.39475217461586,0.0027930906508117,0.0089779393747448,0.5881066918373108
NNCKPXTUKVSBID-UHFFFAOYSA-O,NNCKPXTUKVSBID,Cc1ccc2ncnc([NH2+]CCC(=O)O)c2c1,geom_drugs,True,batch6,0.5722878575325012,0.0,0.0,0.0084424847736954
NNJVILVZKWQKPM-UHFFFAOYSA-O,NNJVILVZKWQKPM,CC[NH+](CC)CC(=O)Nc1c(C)cccc1C,geom_drugs,True,batch6,1.0,0.0183776468038558,0.0943313241004943,0.0
NNPHQHBXJYJPBM-UHFFFAOYSA-N,NNPHQHBXJYJPBM,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.149338960647583
NNSYALUAKUVTLB-UHFFFAOYSA-N,NNSYALUAKUVTLB,CC(C)(C)c1nnc(NC(=O)c2cccs2)s1,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.6984224319458008
NNWDKRMVHVFPGU-UHFFFAOYSA-N,NNWDKRMVHVFPGU,CCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CCCC2=O,geom_drugs,True,batch6,0.7336087822914124,0.0003642530064098,0.0428006649017334,0.0
NNYKASCGRBDZRI-UHFFFAOYSA-N,NNYKASCGRBDZRI,Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.765757143497467
NOGWKIKUGIOGRI-UHFFFAOYSA-O,NOGWKIKUGIOGRI,Cc1ccc2nc(C)cc([NH2+]c3ccc4c(c3)OCCO4)c2c1,geom_drugs,True,batch6,0.94516521692276,0.0041018645279109,0.1580900698900222,0.4306606948375702
NOMMINDFYOPRPU-UHFFFAOYSA-N,NOMMINDFYOPRPU,O=C(NCCN1CCOCC1)c1ccc(F)cc1,geom_drugs,True,batch6,1.0,0.136601060628891,0.1484411805868148,0.3659386932849884
NOXWATAPBVSDKV-UHFFFAOYSA-O,NOXWATAPBVSDKV,O=C(NCC[NH+]1CCCC1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,1.0,0.1558840274810791,0.1578002721071243,0.6316823959350586
NOZHLLYUPCZXKN-UHFFFAOYSA-N,NOZHLLYUPCZXKN,O=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CC1,geom_drugs,True,batch6,0.85518878698349,0.025349086150527,0.0471882000565528,0.4187529683113098
NPCKDCVZERYMHW-UHFFFAOYSA-N,NPCKDCVZERYMHW,Cc1ccc(C(=O)CNc2ccc(Cl)cc2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
NPCPIGINVYKDFA-UHFFFAOYSA-N,NPCPIGINVYKDFA,CCCC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,geom_drugs,True,batch6,0.7498234510421753,0.0,0.0,0.1833231896162033
NPFFPPBWQMOXRD-UHFFFAOYSA-N,NPFFPPBWQMOXRD,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0427600666880607,0.0857995897531509,0.0
NPTWFDQCVYJLHX-UHFFFAOYSA-N,NPTWFDQCVYJLHX,CC(C)NC(=O)CCCc1c[nH]c2ccccc12,geom_drugs,True,batch6,1.0,0.0,0.0,0.2892855405807495
NPVNREXWYAALLF-UHFFFAOYSA-N,NPVNREXWYAALLF,Cc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.3827078342437744
NPWMGYZRZUHJCY-UHFFFAOYSA-N,NPWMGYZRZUHJCY,COc1ccccc1C(=O)NC1CCCCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.276131272315979
NQAILPIJQPUTRD-CXUHLZMHSA-N,NQAILPIJQPUTRD,O=C(N/N=C/c1cccnc1)c1cccc(Cl)c1,geom_drugs,True,batch6,0.5722878575325012,0.0,0.0,0.1947273015975952
NQBVKROKLJCSAP-UHFFFAOYSA-N,NQBVKROKLJCSAP,O=C(CSc1cc(Cl)ccc1Cl)NC1CCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6213902235031128
NQFBZYYUAFJYNS-FPLPWBNLSA-N,NQFBZYYUAFJYNS,CN1C(=O)C(N2CCCCC2)S/C1=C\C(=O)O,geom_drugs,True,batch6,0.4206956624984741,0.0152638256549835,0.137699693441391,0.2821782827377319
NQLRQDSDGYHHHH-UHFFFAOYSA-N,NQLRQDSDGYHHHH,CCC(C)(C)NC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.2504538595676422
NQOHIKXQSXBTLV-YFHOEESVSA-N,NQOHIKXQSXBTLV,O=C1C=Cc2ccccc2/C1=C/c1[nH]c(=O)[nH]c1O,geom_drugs,True,batch6,0.9410965442657472,0.0008199727162718,0.044900719076395,0.5569271445274353
NQRAENRXDKBACU-UHFFFAOYSA-N,NQRAENRXDKBACU,CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch6,0.7445386648178101,3.560691311577102e-06,0.1388341039419174,0.0578471384942531
NRCCLBAIQUIZDX-UHFFFAOYSA-N,NRCCLBAIQUIZDX,COc1ccccc1N=Nc1c(C)[nH][nH]c1=O,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.0740022808313369
NRCVKUDLIIDNJU-UHFFFAOYSA-N,NRCVKUDLIIDNJU,COc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
NRFFJCOKMHKYKB-UHFFFAOYSA-N,NRFFJCOKMHKYKB,Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.2875083982944488
NRNDRTYSKRUFRY-WQLSENKSSA-N,NRNDRTYSKRUFRY,COC(=O)/C(NC(C)=O)=C(\C)c1ccc(Cl)cc1,geom_drugs,True,batch6,0.8714034557342529,0.0196773316711187,0.0465006791055202,0.0752757117152214
NRQAYODBARNDDA-NTEUORMPSA-N,NRQAYODBARNDDA,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccs1,geom_drugs,True,batch6,0.8754721879959106,0.0,0.0,0.2563314437866211
NRRLTEOBGABBAF-UHFFFAOYSA-N,NRRLTEOBGABBAF,O=C(COc1ccc(F)cc1F)Nc1cccnc1,geom_drugs,True,batch6,0.9946199655532836,0.0,0.0,0.513647735118866
NRTSEUPSYGRVJA-UHFFFAOYSA-N,NRTSEUPSYGRVJA,CC(=O)NC1CCN(C(=O)N2CCCC2)CC1,geom_drugs,True,batch6,1.0,0.0185732990503311,0.040887139737606,0.0
NRXIFZMVOHILIQ-UHFFFAOYSA-N,NRXIFZMVOHILIQ,Cc1ccc(NC(=O)COc2nc(C)cs2)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.0
NRXSYNMDOZXGQH-UHFFFAOYSA-N,NRXSYNMDOZXGQH,O=C(NN1CCOCC1)c1sc2cccc(F)c2c1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.5873505473136902
NSAJUYMRPAVLGA-UHFFFAOYSA-N,NSAJUYMRPAVLGA,COc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1,geom_drugs,True,batch6,0.7976417541503906,0.0,0.0,0.5777060389518738
NSFSNERBQHZWBD-UHFFFAOYSA-N,NSFSNERBQHZWBD,CC(C)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,geom_drugs,True,batch6,1.0,0.0029801288619637,0.0123215354979038,0.7175574898719788
NSOOMLFTGIKOKK-UHFFFAOYSA-N,NSOOMLFTGIKOKK,O=C(Cc1ccc(Br)cc1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
NTGMYZLNHRENOP-UHFFFAOYSA-N,NTGMYZLNHRENOP,O=C(Nc1ccnc(-c2ccncc2)n1)C1CC1,geom_drugs,True,batch6,0.7935730814933777,0.0,0.0,0.574834406375885
NTJSXLFPKFFCFG-UHFFFAOYSA-O,NTJSXLFPKFFCFG,Cc1ccccc1CN1CC[NH+](Cc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch6,1.0,0.0150811532512307,0.0339316353201866,0.4478451013565063
NTQCTYCJCWZCGI-VBKFSLOCSA-N,NTQCTYCJCWZCGI,C/C(=N/NC(=O)Cc1cccn1C)c1ccccc1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
NTSMGPAILAKMOV-UHFFFAOYSA-O,NTSMGPAILAKMOV,COc1ccc(CC[NH2+]Cc2ccncc2)cc1,geom_drugs,True,batch6,1.0,0.0378667078912258,0.1431004405021667,0.0
NTTBMJIADQIFRG-UHFFFAOYSA-O,NTTBMJIADQIFRG,CC(C[NH+]1C(C)CCCC1C)OC(=O)c1ccccc1Br,geom_drugs,True,batch6,1.0,0.0251197256147861,0.06204130128026,0.2383359670639038
NTUXVUQBYKOQAD-UHFFFAOYSA-N,NTUXVUQBYKOQAD,Cc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br,geom_drugs,True,batch6,0.9427480697631836,0.0,0.0,0.2993022799491882
NUOZMSCRISOLGL-UHFFFAOYSA-N,NUOZMSCRISOLGL,O=C(Nc1ccccc1Cl)C(Cl)C(=O)c1ccccc1,geom_drugs,True,batch6,0.9548940062522888,0.0,0.0,0.0
NURPASYGVRKHGU-UHFFFAOYSA-N,NURPASYGVRKHGU,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.0
NVFCYBHAWMRUHT-UHFFFAOYSA-N,NVFCYBHAWMRUHT,CCC(C)(CC(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
NVVRWAONAIVGBJ-UHFFFAOYSA-N,NVVRWAONAIVGBJ,O=C(Cc1c(F)cccc1Cl)NCc1cccnc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
NVWTUEWEKRBVPS-KIYNQFGBSA-N,NVWTUEWEKRBVPS,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.7704592347145081
NWIJKSJIOXEFLZ-UHFFFAOYSA-N,NWIJKSJIOXEFLZ,Cc1ccc(NCN2C(=O)c3ccccc3C2=O)c(C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5042107701301575
NWNPAMBWZPQTRX-UHFFFAOYSA-N,NWNPAMBWZPQTRX,COc1cccc(CNC(=O)c2ccncc2)c1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.6263728141784668
NWRMCCBVCNSZHD-UHFFFAOYSA-N,NWRMCCBVCNSZHD,Nc1nc(Nc2ccccc2Br)nc(C(F)(F)F)n1,geom_drugs,True,batch6,0.8706077933311462,0.0032864436507225,0.0135087314993143,0.4228642284870147
NWROZMCHSWDPQH-UHFFFAOYSA-N,NWROZMCHSWDPQH,Cc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.837247371673584
NWSLSBSZJKJVGX-UHFFFAOYSA-N,NWSLSBSZJKJVGX,O=S(=O)(c1ccc(Cl)cc1)N1CC1c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
NWUFADSDOHFLRX-UHFFFAOYSA-N,NWUFADSDOHFLRX,Cc1ccc(SCC(=O)Nc2ncc(C)s2)cc1,geom_drugs,True,batch6,0.8235852122306824,0.0,0.0,0.1406692564487457
NWYDYWIKCRKCTG-UHFFFAOYSA-N,NWYDYWIKCRKCTG,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)s1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.2425688207149505
NWZMQXVXEVYQFP-UHFFFAOYSA-N,NWZMQXVXEVYQFP,O=C(NCC1OCCc2ccccc21)c1ccco1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7580627202987671
NXFPXPPUXUJPAA-UHFFFAOYSA-N,NXFPXPPUXUJPAA,CC1CCC(N2CCN(c3ncccn3)CC2)CC1,geom_drugs,True,batch6,1.0,0.0521323978900909,0.1157923713326454,0.0
NXNWXLLEARYNCZ-UHFFFAOYSA-N,NXNWXLLEARYNCZ,Cn1c(=O)c(C(N)=S)cn(-c2ccccc2)c1=O,geom_drugs,True,batch6,0.8932783007621765,0.0184319149702787,0.0443681441247463,0.0
NXQACWRWSZGMQE-UHFFFAOYSA-O,NXQACWRWSZGMQE,O=C(C1CCC[NH+](Cc2cccc(F)c2)C1)N1CCCCC1,geom_drugs,True,batch6,1.0,0.0409616567194461,0.1418992429971695,0.0
NYHVPBDVLVTAGW-UHFFFAOYSA-N,NYHVPBDVLVTAGW,CCn1nccc1C(=O)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch6,0.6955193281173706,0.0,0.0,0.0
NYLHMPRJAHCONY-UHFFFAOYSA-N,NYLHMPRJAHCONY,CCC1CN(C(=O)Nc2ccc(C)cc2)c2cc(C)ccc2O1,geom_drugs,True,batch6,0.7716982960700989,0.0131665877997875,0.0417098701000213,0.2475268989801406
NYOAHNFRWGGGLZ-RMKNXTFCSA-N,NYOAHNFRWGGGLZ,COc1cc(/C=C2\C(=O)N(C)C(=S)N2C)ccc1O,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.1104041561484336
NYOXDTCGTYZOTI-FLIBITNWSA-N,NYOXDTCGTYZOTI,CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
NZCGKUQFRUXAGS-UHFFFAOYSA-N,NZCGKUQFRUXAGS,Cc1cccc(N=CC=C2OC(C)(C)C(C)(C)O2)c1,geom_drugs,True,batch6,1.0,0.0109445936977863,0.1501607596874237,0.0
NZCMKJKSUVBZTN-UHFFFAOYSA-N,NZCMKJKSUVBZTN,Cc1c2c(nc3c(C(=O)NC4CC4)cnn13)CCCC2,geom_drugs,True,batch6,0.9670400023460388,0.0,0.0,0.0
NZJJSJDGHKYNJE-UHFFFAOYSA-N,NZJJSJDGHKYNJE,O=C(NC(=S)N1CCOCC1)C12CC3CCC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.207095205783844
NZNHJQFNTSWMCR-UHFFFAOYSA-N,NZNHJQFNTSWMCR,Cc1ccc(CNCCc2ccccc2F)s1,geom_drugs,True,batch6,0.8495286703109741,0.0419597476720809,0.1526245176792144,0.2128876298666
NZPZJNXVCNJHSB-UHFFFAOYSA-N,NZPZJNXVCNJHSB,N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCC2,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.3812622427940368
NZTFKOHUTXYYJC-UHFFFAOYSA-N,NZTFKOHUTXYYJC,O=C(Nc1nnc(C2CC2)s1)c1ccncc1,geom_drugs,True,batch6,0.598231315612793,0.0,0.0,0.1484190374612808
NZTLPBQUHZVVQN-UHFFFAOYSA-N,NZTLPBQUHZVVQN,CCOc1ccc2c(c1)n(CO)c(=S)n2CO,geom_drugs,True,batch6,0.7976417541503906,0.0,0.0,0.0680704712867736
OADYLYORLRNWBL-UHFFFAOYSA-N,OADYLYORLRNWBL,O=C(CSc1nc2ccccc2s1)NC1CCCC1,geom_drugs,True,batch6,0.7676295638084412,0.0,0.0,0.5657736659049988
OAOFCCHQBQISGT-UHFFFAOYSA-N,OAOFCCHQBQISGT,COc1ccc(NC(=O)c2ccco2)cc1N,geom_drugs,True,batch6,0.9670400023460388,0.0,0.0,0.2470887750387191
OAPDZCLJAVKNSW-YAPRTRACSA-N,OAPDZCLJAVKNSW,CCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC,geom_drugs,True,batch6,1.0,0.0,0.0,0.0441979058086872
OAXQIVWGGVBHNJ-UHFFFAOYSA-N,OAXQIVWGGVBHNJ,O=C(Oc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0368439443409442,0.0492923855781555,0.7442457675933838
OBEDAQWTJULQAK-UHFFFAOYSA-N,OBEDAQWTJULQAK,O=C(CCl)Nc1cccc(Oc2cnccn2)c1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.1905911415815353
OBEMRENKEYYVBD-UHFFFAOYSA-N,OBEMRENKEYYVBD,Cc1cc(Br)ccc1SCC(=O)Nc1cccnc1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.0
OBFPPPCLRHGUHT-UHFFFAOYSA-N,OBFPPPCLRHGUHT,O=C(Nc1c2c(nc3c1CCC3)CCCC2)c1ccccn1,geom_drugs,True,batch6,0.6460495591163635,0.0001881966454675,0.172866865992546,0.3639976382255554
OBGJFCLOSKJLBE-UHFFFAOYSA-N,OBGJFCLOSKJLBE,CC(C)c1ccc(NC(=S)NC2CC3C=CC2C3)cc1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.0
OBGQBWGDQMUTCI-AWNIVKPZSA-N,OBGQBWGDQMUTCI,Cc1ccc(/C=N/NC(=O)c2ccc(Br)o2)s1,geom_drugs,True,batch6,0.598231315612793,0.0072022350504994,0.0452040880918502,0.3014627695083618
OBLFEICGDWLKQF-UHFFFAOYSA-N,OBLFEICGDWLKQF,O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0438778847455978,0.0438874177634716,0.6110178828239441
OBNRQIQGIHDAKK-UHFFFAOYSA-N,OBNRQIQGIHDAKK,CC1CN(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)CC(C)O1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2368884682655334
OBRPTBMTKGIPQL-UHFFFAOYSA-N,OBRPTBMTKGIPQL,Oc1c(Cl)cc(Cl)cc1C=Nc1ccccc1N1CCCC1,geom_drugs,True,batch6,0.7433376312255859,0.0,0.0,0.4576026201248169
OCARDLVJPMNZHR-UHFFFAOYSA-O,OCARDLVJPMNZHR,Cc1n[nH]c(C)c1S(=O)(=O)[NH+]1CCc2ccccc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.3406338393688202
OCFQYHBILVZMKE-UHFFFAOYSA-N,OCFQYHBILVZMKE,CC(C)CCn1c(CCCO)nc2ccccc21,geom_drugs,True,batch6,0.8195165395736694,0.0685609951615333,0.1730213910341262,0.0291205067187547
OCFZAUQTDLXNAE-UHFFFAOYSA-O,OCFZAUQTDLXNAE,Cc1ccc(C[NH+]2CCCC(C(=O)N3CCCC3)C2)cc1,geom_drugs,True,batch6,1.0,0.0256976839154958,0.1455280780792236,0.0
OCJYIGYOJCODJL-UHFFFAOYSA-O,OCJYIGYOJCODJL,Cc1cccc(CN2CC[NH+](C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,geom_drugs,True,batch6,1.0,0.1227976828813552,0.1249619275331497,0.6146301031112671
OCUOCMNKJRHJMW-NTCAYCPXSA-N,OCUOCMNKJRHJMW,CC(=O)N/C(=C/c1ccccc1)C(=O)N1CCCCC1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.2387778609991073
OCWHLSZDUOYRJJ-UHFFFAOYSA-N,OCWHLSZDUOYRJJ,Cc1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1,geom_drugs,True,batch6,1.0,0.0791289880871772,0.0791547894477844,0.6666792631149292
ODAWJUATULALAE-UHFFFAOYSA-O,ODAWJUATULALAE,O=C(CN1C2=NCCC[NH+]2c2ccccc21)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,0.8949297666549683,0.0118493549525737,0.0484241470694541,0.3203052282333374
ODJFJLIGWJKNJT-UHFFFAOYSA-O,ODJFJLIGWJKNJT,Cc1ccccc1C[NH+]1CCN(C(=O)c2ccco2)CC1,geom_drugs,True,batch6,0.949233889579773,0.0802889689803123,0.1003843396902084,0.4760195612907409
ODKVSFKEMBQORC-KRWDZBQOSA-N,ODKVSFKEMBQORC,FC(F)(F)c1cc(CCN2C(=S)NC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1,geom_drugs,True,batch6,1.0,3.9696256948218434e-08,0.0108775720000267,0.0
ODNJKWPRAKZKCJ-UHFFFAOYSA-N,ODNJKWPRAKZKCJ,CCc1cc2c(=O)n(CCO)c(CC)nc2s1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5489183068275452
ODSLBMWQCIZCOW-UHFFFAOYSA-N,ODSLBMWQCIZCOW,Cc1ccc2nsnc2c1S(=O)(=O)NC1CC1,geom_drugs,True,batch6,0.3769460916519165,0.0,0.0,0.5855361819267273
ODZDKAIBGWBEQC-UHFFFAOYSA-N,ODZDKAIBGWBEQC,COC(=O)c1sccc1NC(=O)c1ccncc1,geom_drugs,True,batch6,0.7935730814933777,0.0046968352980911,0.0459857359528541,0.2228590995073318
OEBXAJZBCCQUJV-UHFFFAOYSA-O,OEBXAJZBCCQUJV,CC(C)(C)[NH2+]CCCOc1ccc(Cl)cc1C(C)(C)C,geom_drugs,True,batch6,1.0,0.0186052359640598,0.1030861213803291,0.281050831079483
OEGYJETWWYWHAS-UHFFFAOYSA-N,OEGYJETWWYWHAS,Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1,geom_drugs,True,batch6,0.7416861057281494,0.0,0.0,0.4873949885368347
OELWCIWAXWKJQI-UHFFFAOYSA-N,OELWCIWAXWKJQI,C#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,0.4466391503810882,9.625209349906072e-05,0.0110697988420724,0.4099867641925812
OEMJAERIXJTMSL-UHFFFAOYSA-N,OEMJAERIXJTMSL,CCOC(=O)c1ccccc1NC(=O)C=C(C)C,geom_drugs,True,batch6,0.6201061010360718,0.0441716015338897,0.0461167059838771,0.6411827206611633
OEMLCZRQEJOVSV-UHFFFAOYSA-N,OEMLCZRQEJOVSV,COc1ccc(Br)cc1C1N2CC3(C)CN1CC(C)(C2)C3=O,geom_drugs,True,batch6,0.6971408128738403,0.0602373518049716,0.1054479703307151,0.4776801764965057
OEVQDEZPDAIMHG-UHFFFAOYSA-N,OEVQDEZPDAIMHG,CSc1cccc(NC(=O)c2ccc(Cl)nc2)c1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.2887467443943023
OEXXLFXJKWWZAS-UHFFFAOYSA-N,OEXXLFXJKWWZAS,Fc1ccc(NC(=S)NN=C2CCCCCC2)cc1,geom_drugs,True,batch6,0.9014156460762024,0.0,0.0,0.4407665133476257
OFBBRCRBNFPJPS-LHHJGKSTSA-N,OFBBRCRBNFPJPS,C/C=C(\C)CN1CCN(c2cccc(C)c2C)CC1,geom_drugs,True,batch6,1.0,0.0366765484213829,0.1116082817316055,0.3305783271789551
OFBZBWCGQMCJPB-UHFFFAOYSA-N,OFBZBWCGQMCJPB,O=C(C(=O)N1CCCCCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
OFHUMRFYQYBKIN-UHFFFAOYSA-N,OFHUMRFYQYBKIN,Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,geom_drugs,True,batch6,0.5463443398475647,0.0,0.0,0.3397842645645141
OFMNKAGJQBBBLA-UHFFFAOYSA-N,OFMNKAGJQBBBLA,O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(Cl)ccc2N1,geom_drugs,True,batch6,0.6079601049423218,0.0,0.0,0.0
OGBSXIAMRFKRNN-UHFFFAOYSA-N,OGBSXIAMRFKRNN,CCOC(=O)N1CCN(c2ccccc2O)CC1,geom_drugs,True,batch6,1.0,0.0375564023852348,0.0441420301795005,0.6523329019546509
OGBYAZKZKCZBGR-UHFFFAOYSA-N,OGBYAZKZKCZBGR,CC(=O)OCC1(C)CN(c2ccccc2)NC1=O,geom_drugs,True,batch6,0.8454599976539612,0.0018667713738977,0.0424995608627796,0.3427764773368835
OGCVGDICTLSPMO-UHFFFAOYSA-N,OGCVGDICTLSPMO,Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl,geom_drugs,True,batch6,0.7198113203048706,0.0,0.0,0.1914927363395691
OGHWDTPJHFQMEP-UHFFFAOYSA-N,OGHWDTPJHFQMEP,COC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1F,geom_drugs,True,batch6,0.7935730814933777,0.006729959975928,0.0470624528825283,0.5089623332023621
OGINWZMXLFDCDB-UHFFFAOYSA-N,OGINWZMXLFDCDB,CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.8157960176467896
OGMGVTYAWCGHHP-ZROIWOOFSA-N,OGMGVTYAWCGHHP,CCOc1ccc2c(c1)S/C(=C\c1cccs1)C(=O)N2,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.672296404838562
OGNHJUWOXLUGNP-UHFFFAOYSA-O,OGNHJUWOXLUGNP,Cc1ccc2[nH]c(C)c(CC[NH2+]Cc3ccco3)c2c1,geom_drugs,True,batch6,0.9929835200309752,0.0037017203867435,0.1476232260465622,0.0
OGNYXOQXQFAUKL-UHFFFAOYSA-N,OGNYXOQXQFAUKL,Cc1ccc(C)c(C(C)NC(=O)c2ccncc2)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
OGSFVGNKPKTVMB-UHFFFAOYSA-N,OGSFVGNKPKTVMB,CC(=O)c1cccc(NC(=O)c2cc(Cl)sc2Cl)c1,geom_drugs,True,batch6,0.9905663132667542,0.0,0.0,0.2541255056858063
OHEMHJYNFOQFGO-UHFFFAOYSA-O,OHEMHJYNFOQFGO,CCC(C)[NH+]1CCN(C(=O)Cc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.1194486394524574,0.1197458803653717,0.6571322679519653
OHIJYWBTTLVNPZ-UHFFFAOYSA-N,OHIJYWBTTLVNPZ,CCCNC(=O)Cn1c(=O)cnc2ccccc21,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.2530114650726318
OHIVOLOTMQJLIF-UHFFFAOYSA-N,OHIVOLOTMQJLIF,O=C(CSCc1ccc(F)cc1)NCc1ccco1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
OHRUNBCTQBERAT-UHFFFAOYSA-N,OHRUNBCTQBERAT,COc1ccc(C)cc1NC(=O)N1CCCc2ccccc21,geom_drugs,True,batch6,0.7716982960700989,0.0045141740702092,0.0391393229365348,0.2551524639129638
OHZNTUUFTWKIAF-UHFFFAOYSA-N,OHZNTUUFTWKIAF,O=C(c1c[nH]c2ccccc2c1=O)N1CCCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
OIAHFNOLSNJKQG-UHFFFAOYSA-N,OIAHFNOLSNJKQG,O=C(NCc1ccccn1)Nc1ccc(F)cc1F,geom_drugs,True,batch6,0.918005645275116,0.0247957166284322,0.0430655889213085,0.4209781289100647
OIDGIWDNJSNGJW-UHFFFAOYSA-N,OIDGIWDNJSNGJW,Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c(C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6469858884811401
OIDUARCVRKPECP-UHFFFAOYSA-N,OIDUARCVRKPECP,O=C1CCCCC1C(Nc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch6,0.8852009773254395,0.0,0.0,0.4783516824245453
OIEVZPCWXQCXSO-UHFFFAOYSA-N,OIEVZPCWXQCXSO,O=C(CN1C(=O)COc2ccc(Cl)cc21)NC1CC1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.2204716950654983
OIGKTCGJDICRHP-NTCAYCPXSA-N,OIGKTCGJDICRHP,O/N=C(\COc1ccccc1O)c1ccccc1,geom_drugs,True,batch6,0.7716982960700989,0.0079965004697442,0.1223564371466636,0.0
OIOAKTLZGRYZPB-UHFFFAOYSA-N,OIOAKTLZGRYZPB,Cc1cc(N2CCC(C)CC2)nc(-c2ccccc2O)n1,geom_drugs,True,batch6,0.8413913249969482,0.0345144607126712,0.0938050597906112,0.2198851555585861
OIUXDNFIIPLWDV-NSHDSACASA-O,OIUXDNFIIPLWDV,c1ccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)cc1,geom_drugs,True,batch6,0.8195165395736694,0.1329586654901504,0.162872314453125,0.5181211233139038
OJFSXZCBGQGRNV-UHFFFAOYSA-O,OJFSXZCBGQGRNV,C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch6,0.8235852122306824,0.0115329958498477,0.1394023597240448,0.7651673555374146
OJJVRDWVTRQDPI-UHFFFAOYSA-N,OJJVRDWVTRQDPI,Cc1c(C(=O)NC2CCCCC2C)oc2ccccc12,geom_drugs,True,batch6,1.0,0.0,0.0,0.4855337142944336
OJNKLANNSWKJRS-UHFFFAOYSA-N,OJNKLANNSWKJRS,O=C(NCc1ccccc1)c1ccc(=O)[nH]n1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7348756194114685
OJPGNBLEKYCLBE-UHFFFAOYSA-N,OJPGNBLEKYCLBE,CO/C([O-])=N/c1c[n+](-c2ccc(Cl)cc2)no1,geom_drugs,True,batch6,0.7935730814933777,0.047456782311201,0.0478064864873886,0.6081957221031189
OJSGKCKXQRNFLE-UHFFFAOYSA-N,OJSGKCKXQRNFLE,CCN(CC)C(=O)C(=O)Nc1cccc(Br)c1,geom_drugs,True,batch6,0.8754721879959106,0.039556935429573,0.0406350940465927,0.6573954820632935
OJTNMXIZFRXHDR-NTUHNPAUSA-N,OJTNMXIZFRXHDR,C=CCc1cccc(/C=N/c2ncn[nH]2)c1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.5243441462516785
OJXUTEQKYARIAE-UHFFFAOYSA-O,OJXUTEQKYARIAE,CC1CC(C)C[NH+](CCOc2ccc(Cl)cc2Cl)C1,geom_drugs,True,batch6,1.0,0.0361354872584342,0.1186131760478019,0.0
OKCFMHBLEHJWHD-UHFFFAOYSA-N,OKCFMHBLEHJWHD,CCOc1ccccc1C1CC(=O)Nc2cc(C)c(C)cc21,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.532600998878479
OKCHMIOJZKOHHG-UHFFFAOYSA-N,OKCHMIOJZKOHHG,Cn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cn1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1350409537553787
OKEDEPUALSBEDC-UHFFFAOYSA-N,OKEDEPUALSBEDC,CSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.079514592885971,0.0841419100761413,0.5470452308654785
OKQYTWMZMJUIHX-UHFFFAOYSA-N,OKQYTWMZMJUIHX,C=CCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.2340496629476547
OKSOWFQPGOPKAK-UHFFFAOYSA-N,OKSOWFQPGOPKAK,S=c1[nH]nc(CN2CCCCC2)n1Cc1ccccc1,geom_drugs,True,batch6,0.9711086750030518,0.0045662322081625,0.1427273750305175,0.0
OKVJKWMXVQISOY-UHFFFAOYSA-N,OKVJKWMXVQISOY,Cc1cc(C)c(Nc2ncccc2C(=O)O)c(C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4854833781719208
OKWDCWGHUQXVIM-UHFFFAOYSA-N,OKWDCWGHUQXVIM,NC(=O)Cc1ccc(C(=O)c2ccc(F)cc2)s1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1348203420639038
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PDDSWKQHNZUESJ-UHFFFAOYSA-N,PDDSWKQHNZUESJ,O=C(CCNc1ccc(F)c(Cl)c1)c1ccco1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6112834811210632
PDPJYNHHYJDVRH-UHFFFAOYSA-N,PDPJYNHHYJDVRH,C=CCC(NCc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch6,1.0,0.0504222251474857,0.1134464964270591,0.0
PDTBHOPGDSOFNR-UHFFFAOYSA-O,PDTBHOPGDSOFNR,c1ccc2c([NH2+]c3ccc4c(c3)OCCO4)c3c(nc2c1)CCC3,geom_drugs,True,batch6,0.8973469734191895,9.451913501834496e-05,0.1701419949531555,0.299838662147522
PDZFVTGOYBXVAX-KZUDCZAMSA-N,PDZFVTGOYBXVAX,CCC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1C,geom_drugs,True,batch6,0.7716982960700989,0.0186400674283504,0.0460676550865173,0.2541309893131256
PEAAPRIGRRTTFR-UHFFFAOYSA-N,PEAAPRIGRRTTFR,CCOc1ccccc1C(=O)NN1CCOCC1,geom_drugs,True,batch6,0.8235852122306824,0.0,0.0,0.0
PEFAWGUYHGUYEN-UHFFFAOYSA-N,PEFAWGUYHGUYEN,O=C(Cn1c2[n+](c3ccccc31)CC(O)CS2)c1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0509591810405254,0.0651571378111839,0.6446330547332764
PEFNMKYDZNYGDS-CSKARUKUSA-N,PEFNMKYDZNYGDS,C/C(=C\C(=O)Nc1cc(C)on1)c1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.306954026222229
PEGYXNAWMNJLTK-UHFFFAOYSA-N,PEGYXNAWMNJLTK,COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1C,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
PEQIKECHNQQLCA-UHFFFAOYSA-O,PEQIKECHNQQLCA,OC1(c2ccc3ccccc3c2)CC[NH+](Cc2ccccc2)C1,geom_drugs,True,batch6,1.0,0.0077079003676772,0.1578537970781326,0.238814115524292
PEQPGPBZDAYBSK-UHFFFAOYSA-N,PEQPGPBZDAYBSK,O=[N+]1C=C(c2cc3ccccc3o2)N([O-])C2CCCCC21,geom_drugs,True,batch6,0.86733478307724,0.0,0.0,0.3122312724590301
PFCQXZJJUWAWIM-UHFFFAOYSA-N,PFCQXZJJUWAWIM,Cc1ccc2nc(-c3ccncc3)c(NC3CCCCC3)n2c1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.0
PFDQDILQTZSBPI-UHFFFAOYSA-N,PFDQDILQTZSBPI,Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3176865875720978
PFMORKHDASIUPZ-UHFFFAOYSA-N,PFMORKHDASIUPZ,Cc1cccc(S(=O)(=O)NCC2CCCO2)c1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.6880673766136169
PFOAIMHDKWUDIQ-ROUUACIJSA-O,PFOAIMHDKWUDIQ,C=CC[C@H]1CC(Cc2ccccc2)=C[C@H](CC=C)[NH2+]1,geom_drugs,True,batch6,1.0,0.1053937748074531,0.1319340169429779,0.6307200789451599
PFOAIMHDKWUDIQ-UHFFFAOYSA-O,PFOAIMHDKWUDIQ,C=CCC1C=C(Cc2ccccc2)CC(CC=C)[NH2+]1,geom_drugs,True,batch6,1.0,0.0648196265101432,0.1440216153860092,0.5789111852645874
PFTUDPMBUUOMGI-UHFFFAOYSA-N,PFTUDPMBUUOMGI,CCCC(=O)NC(C)c1nc2ccccc2[nH]1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3165126144886017
PFTVWYPBAGVJLZ-UHFFFAOYSA-N,PFTVWYPBAGVJLZ,CSc1ccccc1NC(=O)c1noc2c1CCC2,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
PFZDNVITBTUXLN-UHFFFAOYSA-O,PFZDNVITBTUXLN,CCC[NH+](CC1CC1)CC(O)c1ccccc1,geom_drugs,True,batch6,1.0,0.0298964194953441,0.1188918128609657,0.0
PGEAWYODMNZPGJ-NTEUORMPSA-N,PGEAWYODMNZPGJ,CCOC(=O)c1c(C)c2c(n1C)CCC/C2=N\O,geom_drugs,True,batch6,1.0,0.0968160182237625,0.1032686904072761,0.3116851449012756
PGGCCFBTIHMECP-UHFFFAOYSA-N,PGGCCFBTIHMECP,O=C(NCc1cccs1)c1cc(C2CC2)on1,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.1399695575237274
PGRSYKXFGTXMAC-UHFFFAOYSA-N,PGRSYKXFGTXMAC,O=C(NNC(=O)c1cccs1)c1cccnc1,geom_drugs,True,batch6,0.6679243445396423,0.0,0.0,0.0791111886501312
PGUQRNFLVCBQRG-UHFFFAOYSA-N,PGUQRNFLVCBQRG,CCn1nccc1C(=O)Nc1ccccc1OC,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.301335722208023
PHGLYPVHENUFBX-GZTJUZNOSA-N,PHGLYPVHENUFBX,C/C(=N\NC(=O)c1ccccc1)c1ccccc1Br,geom_drugs,True,batch6,1.0,0.0,0.0,0.4170490801334381
PHIZIOAHWVNVBB-UHFFFAOYSA-N,PHIZIOAHWVNVBB,CCCCC(=O)NC(N1CCCCC1)C(Cl)(Cl)Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.1889402568340301
PHLLNPFXPWAUAC-UHFFFAOYSA-N,PHLLNPFXPWAUAC,N#CC1=C(N)Oc2cc(N)ccc2C1c1ccsc1,geom_drugs,True,batch6,0.7676295638084412,0.0,0.0,0.7217616438865662
PIBFZQDDONCYMA-UHFFFAOYSA-N,PIBFZQDDONCYMA,Cc1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cc(F)ccc2F)cs1,geom_drugs,True,batch6,0.9670400023460388,0.0,0.0,0.6776653528213501
PIDUNTNZZJUVNJ-AATRIKPKSA-N,PIDUNTNZZJUVNJ,O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)F,geom_drugs,True,batch6,0.3469339311122894,1.3584468433691654e-05,0.0174935664981603,0.0
PIGROBVLQVBAJG-UHFFFAOYSA-N,PIGROBVLQVBAJG,Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.6927094459533691
PJBGIJBEORLMLJ-UHFFFAOYSA-N,PJBGIJBEORLMLJ,O=C(CCn1ccc2ccccc21)NC1CCCc2ccccc21,geom_drugs,True,batch6,1.0,0.0,0.0,0.4587741494178772
PJKHNWNFBXWBEU-UHFFFAOYSA-N,PJKHNWNFBXWBEU,c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1,geom_drugs,True,batch6,1.0,0.0213216841220855,0.1562225222587585,0.0
PJOMBGVJOKGTBT-UHFFFAOYSA-N,PJOMBGVJOKGTBT,COc1ccc(N=Nc2cc(C)ccc2O)cc1,geom_drugs,True,batch6,0.86733478307724,0.0,0.0,0.0867387875914573
PKALTRHMOXCGJP-UHFFFAOYSA-N,PKALTRHMOXCGJP,O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch6,0.9711086750030518,0.0318959802389144,0.0439524166285991,0.3235300779342651
PKBFNXKOJSZQDD-UHFFFAOYSA-N,PKBFNXKOJSZQDD,Cc1ccc(C2=NN3C(C2)c2ccccc2OC32C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch6,0.9711086750030518,0.0008683322230353,0.0197968799620866,0.2302397936582565
PKHHJECXXHOADW-SJORKVTESA-N,PKHHJECXXHOADW,COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1,geom_drugs,True,batch6,0.7457547783851624,0.0012790398905053,0.0448448993265628,0.2437219470739364
PKIKZLWLWIINTF-NTCAYCPXSA-N,PKIKZLWLWIINTF,CC(C)(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,geom_drugs,True,batch6,0.6938678622245789,0.0,0.0,0.2282330691814422
PKKWOYJMFQLXOZ-UHFFFAOYSA-N,PKKWOYJMFQLXOZ,O=C(CC(Nc1ccccc1)c1ccccc1)C1CC1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.0
PKWKAMXYVZMMRJ-UHFFFAOYSA-N,PKWKAMXYVZMMRJ,CC1CCCN(CCOc2ccc(Br)cc2)C1,geom_drugs,True,batch6,1.0,0.0620451979339122,0.1255320757627487,0.4386973679065704
PLEITRINJGLMFU-UHFFFAOYSA-N,PLEITRINJGLMFU,O=C(NC(=O)N1CCCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,0.927359104156494,0.0211114790290594,0.0431317277252674,0.0
PLEUZFWIGZYOAS-UHFFFAOYSA-N,PLEUZFWIGZYOAS,CSc1ncccc1C(=O)NCc1ccc(C)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
PLJSDHGYLSWSPU-UHFFFAOYSA-O,PLJSDHGYLSWSPU,Cc1ccccc1OCCOCC[NH+]1CCCCCC1,geom_drugs,True,batch6,1.0,0.0197112187743186,0.1220599710941314,0.0
PLOUGMVMGJBRBP-UHFFFAOYSA-N,PLOUGMVMGJBRBP,CC(C(=O)c1c[nH]c2ccccc12)N1CCOCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
PLSIVQUSANQNEQ-UHFFFAOYSA-N,PLSIVQUSANQNEQ,Cc1ccc(S(=O)(=O)NNc2ccccc2)cc1,geom_drugs,True,batch6,0.86733478307724,0.0,0.0,0.6401312947273254
PLSWPJKHMHFEIU-UHFFFAOYSA-O,PLSWPJKHMHFEIU,O=C(c1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1,geom_drugs,True,batch6,1.0,0.013969998806715,0.0851936936378479,0.1208357214927673
PLZHFVVHWLRVMM-UHFFFAOYSA-N,PLZHFVVHWLRVMM,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCOC(C)(C)C1,geom_drugs,True,batch6,0.927359104156494,0.0,0.0,0.6013753414154053
PMEZNKKHVUVRIR-UHFFFAOYSA-N,PMEZNKKHVUVRIR,c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,geom_drugs,True,batch6,1.0,0.099363163113594,0.1028133109211921,0.6750892996788025
PMFSIRVUTASGSX-UHFFFAOYSA-N,PMFSIRVUTASGSX,O=C(Nc1ccc2c(c1)OCCO2)c1ccncc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.195687934756279
PMRUAVIUTNEDEG-RBPAIAKSSA-O,PMRUAVIUTNEDEG,CN(C)c1ccc(/C=C2/C(=N\O)C3CC[NH+]2CC3)cc1,geom_drugs,True,batch6,1.0,0.0005303447833284,0.1814927607774734,0.0
PMUMXJFDGVQJNX-UHFFFAOYSA-O,PMUMXJFDGVQJNX,Cc1ccccc1NC(=O)CN1CC[NH+](C)CC1,geom_drugs,True,batch6,1.0,0.0263691525906324,0.1398720741271972,0.1275177597999572
PMUNGEXRJIGIMI-UHFFFAOYSA-N,PMUNGEXRJIGIMI,O=C(Cc1ccccc1)NCCc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
PMZBAXYOCCCLKH-UHFFFAOYSA-N,PMZBAXYOCCCLKH,Cc1ccccc1CSCC(=O)Nc1ccccc1Br,geom_drugs,True,batch6,1.0,0.0,0.0,0.4830361306667328
PNAOMCRVWSJFAJ-UHFFFAOYSA-N,PNAOMCRVWSJFAJ,Nc1cc(C(=O)O)ccc1N1CCCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3125355839729309
PNIQDALMXTWOSU-UHFFFAOYSA-N,PNIQDALMXTWOSU,CN(C)C(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.0
PNVNVHUZROJLTJ-MRXNPFEDSA-O,PNVNVHUZROJLTJ,COc1ccc([C@@H](C[NH+](C)C)C2(O)CCCCC2)cc1,geom_drugs,True,batch6,1.0,0.019949410110712,0.1564666628837585,0.2530500590801239
POBCTGOSZCHTDV-UHFFFAOYSA-N,POBCTGOSZCHTDV,CN(Cc1ccccc1)C(=S)NC(=O)c1cccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.1866359710693359
POGYUPPWUGVVNU-UHFFFAOYSA-N,POGYUPPWUGVVNU,S=C(NN=C(C1CC1)C1CC1)Nc1ccccc1,geom_drugs,True,batch6,0.8495286703109741,0.0,0.0,0.62009596824646
POPRZOIJERZUQV-OQLLNIDSSA-N,POPRZOIJERZUQV,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccs1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.3318197429180145
POSWUFVSESLBCI-UHFFFAOYSA-N,POSWUFVSESLBCI,CC(C)CC(C)NCc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch6,1.0,0.0314677953720092,0.0757808536291122,0.0
POTWBOICYBGNOO-UHFFFAOYSA-N,POTWBOICYBGNOO,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch6,1.0,0.1164492219686508,0.1391744464635849,0.7901186943054199
PPFRZBAPTOIPKP-UHFFFAOYSA-N,PPFRZBAPTOIPKP,Cc1cccc(CSC2=NCCN2C(=O)c2ccco2)c1,geom_drugs,True,batch6,0.9970521926879884,0.040582675486803,0.0908845290541648,0.3134512603282928
PPIYTOBGOMPZTJ-UHFFFAOYSA-N,PPIYTOBGOMPZTJ,CC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.537771999835968
PPJKVBQGIMJYBO-UHFFFAOYSA-N,PPJKVBQGIMJYBO,CC(NC(=O)c1ccccc1Br)c1ccc2c(c1)CCCC2,geom_drugs,True,batch6,1.0,0.0,0.0,0.7620707750320435
PPKSDRZDFBMFDH-UHFFFAOYSA-N,PPKSDRZDFBMFDH,CC1=C(C(N)=O)C(c2ccccc2F)NC(=O)N1,geom_drugs,True,batch6,0.6967204213142395,0.0118132634088397,0.0413423366844654,0.8075703382492065
PPRMVARUQBINJK-UHFFFAOYSA-N,PPRMVARUQBINJK,CCCNC(=O)Cn1c(=O)n(C)c2ccccc21,geom_drugs,True,batch6,0.8495286703109741,0.0128479599952697,0.0384910553693771,0.2076433449983596
PPTFUQPLPCCALB-UHFFFAOYSA-N,PPTFUQPLPCCALB,Cc1cccc(NC(=O)CN2CCOCC2)c1C,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.1289756149053573
PQBWZRYWPBCCNI-UHFFFAOYSA-N,PQBWZRYWPBCCNI,COc1ccc(CNC(=O)c2ccc(C)o2)cc1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.5999940037727356
PQJWDNCGZBQHRJ-UHFFFAOYSA-N,PQJWDNCGZBQHRJ,CC(C)C1NC(C(=O)O)Cc2c1[nH]c1ccccc21,geom_drugs,True,batch6,0.7935730814933777,0.0356390662491321,0.1270106434822082,0.5712084770202637
PQRVNBAUMPPTHY-UHFFFAOYSA-N,PQRVNBAUMPPTHY,Cc1ccc(F)cc1NC(=O)c1cccc(N(C)C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6861139535903931
PQVCXEXYFGTUCC-UHFFFAOYSA-N,PQVCXEXYFGTUCC,O=C1CC(SCCO)C(=O)N1c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
PRFUNNHVZVUDIV-AATRIKPKSA-N,PRFUNNHVZVUDIV,Cc1ccc(/C=C/C(=O)Nc2ncc(C)s2)o1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.428601324558258
PRKCMWUATRLCBA-UHFFFAOYSA-N,PRKCMWUATRLCBA,Nc1n[nH]c(=S)n1/N=C1/C(=O)Nc2ccccc21,geom_drugs,True,batch6,0.6201061010360718,0.0,0.0,0.3372506499290466
PRNCUYJIZCTFHC-UHFFFAOYSA-N,PRNCUYJIZCTFHC,O=C(NOC(=O)c1cc(Br)ccc1Cl)c1cccs1,geom_drugs,True,batch6,0.8033018708229065,0.019354797899723,0.0468649566173553,0.67173171043396
PRNIEJHZFRQNID-UHFFFAOYSA-N,PRNIEJHZFRQNID,CCCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.342089980840683
PROQIPRRNZUXQM-WRECPOHLSA-N,PROQIPRRNZUXQM,CC12CCC3c4ccc(O)cc4CCC3C1C[C@H](O)[C@@H]2O,geom_drugs,True,batch6,1.0,0.0,0.0,0.6843002438545227
PROQIPRRNZUXQM-ZXXIGWHRSA-N,PROQIPRRNZUXQM,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,geom_drugs,True,batch6,1.0,0.0,0.0,0.701568067073822
PRPAOBBQWJCLNH-UHFFFAOYSA-N,PRPAOBBQWJCLNH,C=CC(c1ccccc1)C(C(=O)c1ccccc1)N(C)C,geom_drugs,True,batch6,0.9711086750030518,0.019104354083538,0.1323157995939254,0.0
PRSMBBMHKDXGRP-UHFFFAOYSA-N,PRSMBBMHKDXGRP,CSc1cc(-c2ccc(Cl)cc2)c(C(=O)NN)s1,geom_drugs,True,batch6,0.8073705434799194,0.0,0.0,0.180255115032196
PRWYOJRMGLXQPG-UHFFFAOYSA-N,PRWYOJRMGLXQPG,Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,geom_drugs,True,batch6,0.8073705434799194,0.0,0.0,0.741658627986908
PSEHMDSRNPZYGI-UHFFFAOYSA-N,PSEHMDSRNPZYGI,O=C(CSc1ccccn1)Nc1ccc(Cl)cn1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.4874470233917236
PSWMSMXRIDPZNJ-UHFFFAOYSA-N,PSWMSMXRIDPZNJ,Cc1ccc(N2CC(O)=C(c3ccccc3)C2=N)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2533323764801025
PSWQTCPQIOCSJM-UHFFFAOYSA-O,PSWQTCPQIOCSJM,O=C(C1CCC[NH+](Cc2ccccc2C(F)(F)F)C1)N1CCCCC1,geom_drugs,True,batch6,1.0,0.014210045337677,0.0574029982089996,0.3905688822269439
PSWXULULFFXBAS-UHFFFAOYSA-N,PSWXULULFFXBAS,CC1(C(=O)C2=NNCC2c2cccc(Br)c2)CO1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.3790216445922851
PSZKGISJGHOSEC-UHFFFAOYSA-N,PSZKGISJGHOSEC,COc1ccc(F)cc1S(=O)(=O)Nc1ccncc1,geom_drugs,True,batch6,0.5463443398475647,0.0,0.0,0.3927032649517059
PTISLMZIZXHYNI-UHFFFAOYSA-N,PTISLMZIZXHYNI,C=CCc1c(C)nc(N2CCSCC2)[nH]c1=O,geom_drugs,True,batch6,1.0,0.0,0.0,0.8372817039489746
PTKNZVBICBYBJY-UHFFFAOYSA-N,PTKNZVBICBYBJY,CN1CCN(P(=O)(c2ccccc2)c2nc3ccccc3s2)CC1,geom_drugs,True,batch6,0.6460495591163635,0.0518126599490642,0.1362374871969223,0.609067976474762
PTMLLEGYTRKIPX-OWSXEPHWSA-N,PTMLLEGYTRKIPX,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3c[nH]c4ccccc34)N3CCC[C@@]123,geom_drugs,True,batch6,1.0,0.0658384412527084,0.1341516822576522,0.9027146697044371
PTOISOHRJJUJID-UHFFFAOYSA-O,PTOISOHRJJUJID,C(CNC1C2CC3CC(C2)CC1C3)C[NH+]1CCOCC1,geom_drugs,True,batch6,1.0,0.0321246311068534,0.1011014357209205,0.2094453126192093
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QZXACDBVBZFFAT-UHFFFAOYSA-N,QZXACDBVBZFFAT,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(F)ccc2N1,geom_drugs,True,batch6,0.9946199655532836,0.0,0.0,0.1971086412668228
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RADGYDQYKGFPSQ-UHFFFAOYSA-N,RADGYDQYKGFPSQ,COc1ccc(Cc2c(C)nc(N)nc2Cl)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
RAENUTNLNRSMGM-UHFFFAOYSA-N,RAENUTNLNRSMGM,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1C,geom_drugs,True,batch6,0.7020052075386047,0.1043004617094993,0.1396383792161941,0.9025681018829346
RAKNVXNDFBGSEL-HEEUSZRZSA-N,RAKNVXNDFBGSEL,CCN1CCCCC(=N/O)/C(=N/O)CCCC1,geom_drugs,True,batch6,1.0,0.0456469729542732,0.0777035057544708,0.4290246367454529
RAOFYCVFKQOOOJ-NVNXTCNLSA-N,RAOFYCVFKQOOOJ,Cc1ccc(C(=O)N/N=C\c2sccc2C)cn1,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.6306427717208862
RARZFUFPUFBUEE-UHFFFAOYSA-N,RARZFUFPUFBUEE,CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12,geom_drugs,True,batch6,0.8235852122306824,0.0111374678090214,0.0900377035140991,0.1403404027223587
RATIPJMPZWUPQH-UHFFFAOYSA-N,RATIPJMPZWUPQH,Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,geom_drugs,True,batch6,0.6967204213142395,0.0,0.0,0.0580473244190216
RAYHZJDAQXPXQL-UHFFFAOYSA-N,RAYHZJDAQXPXQL,O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN2CCCC2C1,geom_drugs,True,batch6,1.0,0.1094666421413421,0.1228115335106849,0.5251986980438232
RBANQTNMICYSAA-UHFFFAOYSA-N,RBANQTNMICYSAA,CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1,geom_drugs,True,batch6,0.949233889579773,0.0,0.0,0.0083326725289225
RBAUEERURLKYPQ-UHFFFAOYSA-N,RBAUEERURLKYPQ,COCC(=O)Nc1cc(OC)c(Cl)cc1OC,geom_drugs,True,batch6,0.7595522999763489,0.0,0.0,0.1350741237401962
RBIMWMYKQANNSX-UHFFFAOYSA-N,RBIMWMYKQANNSX,CC(CCc1ccccc1)NC(=O)c1ccco1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0663821175694465
RBROYMGARYVJQW-UHFFFAOYSA-N,RBROYMGARYVJQW,CCn1ncc(C(=O)Nc2cccc(Cl)c2)c1C,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.0
RBUQOXOWGCJNGY-UHFFFAOYSA-N,RBUQOXOWGCJNGY,CCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O,geom_drugs,True,batch6,0.8195165395736694,0.0185481961816549,0.0474536940455436,0.0
RBVKZQQWYVNRMV-UHFFFAOYSA-N,RBVKZQQWYVNRMV,Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch6,0.7935730814933777,0.0,0.0,0.4138787686824798
RCKITQMOQFLRBI-UHFFFAOYSA-N,RCKITQMOQFLRBI,COC(=O)c1sccc1NC(=S)N1CCCCC1C,geom_drugs,True,batch6,0.8276538848876953,0.014291513711214,0.0472220703959465,0.6569620966911316
RDADODNFYNKDIY-UHFFFAOYSA-N,RDADODNFYNKDIY,S=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1Cl,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.1829493045806884
RDTRBMIBTMVFJD-UHFFFAOYSA-N,RDTRBMIBTMVFJD,O=C(NC(=S)Nc1ccccc1)c1csnn1,geom_drugs,True,batch6,0.4944573938846588,0.0,0.0,0.1598112285137176
RELYFPCUSSMMOR-UHFFFAOYSA-N,RELYFPCUSSMMOR,CN=C(c1ccc(C)cc1)n1c(=S)nc(-c2ccc(C)cc2)n(C)c1=S,geom_drugs,True,batch6,0.8973469734191895,0.000899494101759,0.1766602545976638,0.4090601205825805
RERMVHIIQQLNSM-UHFFFAOYSA-N,RERMVHIIQQLNSM,CC1(C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,geom_drugs,True,batch6,0.7676295638084412,0.0253886897116899,0.0502560772001743,0.3269630074501037
REWHYLVENNUJRP-UHFFFAOYSA-N,REWHYLVENNUJRP,O=C(C1CC1)N1CCN(c2ccc(O)cc2)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7574982047080994
REZKDIKSEAMYQF-UHFFFAOYSA-N,REZKDIKSEAMYQF,CC1(C)CC2(CC(c3ccccc3)c3ccc(O)cc3O2)NC(=S)N1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.1428758651018142
RFAXXUJZUNYLTE-UHFFFAOYSA-N,RFAXXUJZUNYLTE,CCCC(=O)NC(=S)Nc1ccccc1OC,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.9107516407966614
RFGPDLUKSKOFES-XJABCFGWSA-N,RFGPDLUKSKOFES,Cc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)n1,geom_drugs,True,batch6,1.0,0.0261913426220417,0.1296413093805313,0.0
RFHQLFNFLXWVOZ-UHFFFAOYSA-N,RFHQLFNFLXWVOZ,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCOCC1,geom_drugs,True,batch6,0.7554835677146912,0.0,0.0,0.5328707695007324
RFORWCTVSFTKHL-UHFFFAOYSA-N,RFORWCTVSFTKHL,O=C(C(=O)N1CCCc2ccccc21)c1c[nH]c2ccccc12,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.1592577993869781
RFRFDCULURPQDK-UHFFFAOYSA-N,RFRFDCULURPQDK,CC(NC(=O)c1cccc(Cl)c1)C1CC2CCC1C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.644043505191803
RFWPEAVIJPPOEL-UHFFFAOYSA-N,RFWPEAVIJPPOEL,Cc1ccccc1NC(=O)CCOc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
RFZNNYDZZMSUGK-UKTHLTGXSA-N,RFZNNYDZZMSUGK,Cc1ccc(N=C2NC(=O)/C(=C\c3cccs3)S2)cc1,geom_drugs,True,batch6,0.7416861057281494,0.0,0.0,0.6138328313827515
RGENIWFEBVGBLW-UHFFFAOYSA-N,RGENIWFEBVGBLW,Cc1ccccc1OCC(=O)Nc1ccncc1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.4393276572227478
RGGHUCUNRGNTOA-UHFFFAOYSA-N,RGGHUCUNRGNTOA,CC1=CC(C)(C)NC(=S)N1NC(=O)c1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.341012954711914
RGMHQYBQSMZQDI-UHFFFAOYSA-N,RGMHQYBQSMZQDI,CCN1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,geom_drugs,True,batch6,1.0,0.0087419738993048,0.0850527510046958,0.0
RHAQOXUKVFBJJB-UHFFFAOYSA-N,RHAQOXUKVFBJJB,CNC(=O)c1nc(C)n(-c2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6054296493530273
RHBFNKIZGBUTMH-LHHJGKSTSA-N,RHBFNKIZGBUTMH,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C1CC1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.4995132088661194
RHCKQOQKLQGVDH-UHFFFAOYSA-N,RHCKQOQKLQGVDH,COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.5629773736000061
RHTXCFRIEYHAHM-UHFFFAOYSA-N,RHTXCFRIEYHAHM,Cc1nccn1CC(O)COc1ccccc1,geom_drugs,True,batch6,1.0,0.0015900877770036,0.1857133954763412,0.0
RHYDGEPXWCXHQD-FMIVXFBMSA-N,RHYDGEPXWCXHQD,N#C/C(=C\c1ccc(O)cc1)C(=O)N1CCCC1,geom_drugs,True,batch6,0.7935730814933777,0.0,0.0,0.1872278004884719
RICABULQKIARKN-UHFFFAOYSA-N,RICABULQKIARKN,COc1ccccc1NC(=O)C1(c2ccccc2)CCCC1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.3274833559989929
RIJJTQHJNMVQAC-UHFFFAOYSA-N,RIJJTQHJNMVQAC,O=S1(=O)CCC(NC(=S)N2CCCCCC2)C1,geom_drugs,True,batch6,0.927359104156494,0.0,0.0,0.4524844288825989
RIMCVMYTXGEVLC-UHFFFAOYSA-N,RIMCVMYTXGEVLC,NC(=S)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,geom_drugs,True,batch6,0.39475217461586,0.0025505332741886,0.0122833270579576,0.7782374620437622
RINXBNZAFMQYHM-UHFFFAOYSA-N,RINXBNZAFMQYHM,CSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6650176644325256
RIQNQQSKMYSPHS-UHFFFAOYSA-N,RIQNQQSKMYSPHS,COc1cc(NC(=S)N2CCCCC2C)c(OC)cc1Cl,geom_drugs,True,batch6,0.7336087822914124,0.0,0.0,0.2864300012588501
RITAQUDKGCYTMA-UHFFFAOYSA-N,RITAQUDKGCYTMA,OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch6,1.0,0.0527743175625801,0.1068727150559425,0.2794901430606842
RIYUXTHRAZAIHG-UHFFFAOYSA-N,RIYUXTHRAZAIHG,COc1ccc(Cl)cc1NC(=O)CC1CCCC1,geom_drugs,True,batch6,0.6817218661308289,0.0,0.0,0.340446263551712
RJAKEDBOIDYDFZ-UHFFFAOYSA-N,RJAKEDBOIDYDFZ,Cc1cccc(NC2=C(Cl)C(=O)OC2OC(C)C)c1,geom_drugs,True,batch6,0.9970521926879884,0.0013898443430662,0.0469383895397186,0.2936323881149292
RJBBTKDXDVYSIE-UHFFFAOYSA-N,RJBBTKDXDVYSIE,O=C(c1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,1.0,0.0143789928406476,0.1354596316814422,0.2491872906684875
RJOALAAJAFNSIT-UHFFFAOYSA-N,RJOALAAJAFNSIT,CC1(C)Cc2cccc(C(=O)NCc3ccco3)c2O1,geom_drugs,True,batch6,0.8932783007621765,0.0,0.0,0.4562309980392456
RJOFETVTTFFSRA-UHFFFAOYSA-N,RJOFETVTTFFSRA,O=C(NCc1ccccc1Cl)NC(=O)c1ccccc1,geom_drugs,True,batch6,0.8333140015602112,0.0249874554574489,0.0433356612920761,0.3914042115211487
RJOUHGWLHPOQSA-UHFFFAOYSA-N,RJOUHGWLHPOQSA,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,geom_drugs,True,batch6,1.0,0.0301749296486377,0.0979145541787147,0.0
RJQJKCVREFCPDO-UHFFFAOYSA-N,RJQJKCVREFCPDO,COc1cc2c(cc1NC(=O)c1ccco1)CCCC2,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
RJZQXZPRWWWLFS-UHFFFAOYSA-O,RJZQXZPRWWWLFS,CC[NH+](CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32,geom_drugs,True,batch6,1.0,0.0213450863957405,0.057687971740961,0.0
RKCBXEYWULMGSE-UHFFFAOYSA-N,RKCBXEYWULMGSE,CC1(C(=O)Nc2ccc3c(c2)OCCO3)CC1(Cl)Cl,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.2882330119609833
RKKFPWHJZPVWHQ-UHFFFAOYSA-N,RKKFPWHJZPVWHQ,Cc1ccc(NC(=S)NCc2ccco2)c(C)c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.8855961561203003
RKQADKJEAHNBPK-UHFFFAOYSA-N,RKQADKJEAHNBPK,Fc1ccccc1N1CCN(CC2CCCCC2)CC1,geom_drugs,True,batch6,1.0,0.0917407274246215,0.1101386323571205,0.452850878238678
RKZGQXIFYSJQIR-UHFFFAOYSA-N,RKZGQXIFYSJQIR,CC1Oc2ccccc2OC1C(=O)Nc1nccs1,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.6389800310134888
RKZQNDSKKYMCBA-IZZDOVSWSA-N,RKZQNDSKKYMCBA,O=S(=O)(/C=C/c1ccccc1)N1CCNCC1,geom_drugs,True,batch6,0.8754721879959106,0.0317563898861408,0.1517739593982696,0.166456252336502
RLAAMGKVLHSFND-UHFFFAOYSA-N,RLAAMGKVLHSFND,CC(NC(=O)c1cccs1)C(S)c1ccccc1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
RLHKORHHVTXTDX-UHFFFAOYSA-N,RLHKORHHVTXTDX,O=C(Nc1ccccc1)c1ccc2c(c1)OCCCO2,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.2458952069282531
RLKRPCFZEODPFJ-UHFFFAOYSA-N,RLKRPCFZEODPFJ,CC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,geom_drugs,True,batch6,0.8811323046684265,0.0,0.0,0.2469669878482818
RLMVWMMBYOFXIV-UHFFFAOYSA-N,RLMVWMMBYOFXIV,CNC(=S)Nc1ccc(Cc2ccncc2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6602358222007751
RLSOWXJJZQEWFN-UHFFFAOYSA-N,RLSOWXJJZQEWFN,CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=S)N1C,geom_drugs,True,batch6,0.47258260846138,0.0013273927615955,0.0472814552485942,0.2693316340446472
RLSSIIDPEZMONF-UHFFFAOYSA-O,RLSSIIDPEZMONF,CC(=O)c1ccc(OC(C)C)c(C[NH+]2CCCCC2)c1,geom_drugs,True,batch6,1.0,0.1356707364320755,0.1411435306072235,0.6447479128837585
RMAKVAMNXJJDDC-OBGWFSINSA-N,RMAKVAMNXJJDDC,C=C(C)CNC(=S)N/N=C1\CCCCc2ccccc21,geom_drugs,True,batch6,0.7498234510421753,0.0,0.0,0.6667168736457825
RMCMHHQTBGVTEF-UHFFFAOYSA-N,RMCMHHQTBGVTEF,O=P1(NCc2ccco2)COc2ccccc2OC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2584955096244812
RMHLYSHIFAZLRP-UHFFFAOYSA-N,RMHLYSHIFAZLRP,CCc1sc(C(=O)NCc2ccco2)cc1Br,geom_drugs,True,batch6,0.9670400023460388,0.0,0.0,0.5941060185432434
RMJFYGBCYRSVGX-UHFFFAOYSA-O,RMJFYGBCYRSVGX,CCC(C)[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch6,0.8195165395736694,0.030927263200283,0.1386776715517044,0.3826495409011841
RMKLKVBHIHPRSH-UHFFFAOYSA-N,RMKLKVBHIHPRSH,O=C(NCC1(c2ccccc2)CCCC1)c1ccco1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
RMYAAXWDECQKMI-UHFFFAOYSA-N,RMYAAXWDECQKMI,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,geom_drugs,True,batch6,0.9703129529953004,0.0,0.0,0.0
RNIMGBUKQKFDSD-UHFFFAOYSA-N,RNIMGBUKQKFDSD,O=C(c1ccncc1)N1N=C(C2CC2)CC1(O)C(F)(F)F,geom_drugs,True,batch6,0.6201061010360718,0.000967300904449,0.0072784796357154,0.3435493409633636
RNOYAVJBRJOTFY-UHFFFAOYSA-N,RNOYAVJBRJOTFY,O=C1CCCC2=C1C(c1cccc(O)c1)c1c(ccc3ncccc13)N2,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.0
RNRSUFSQCJVVCE-UHFFFAOYSA-N,RNRSUFSQCJVVCE,CCCCOc1ncnc2c1[nH]c1ccc(F)cc12,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
RNUVLOMZPUVHCA-UHFFFAOYSA-N,RNUVLOMZPUVHCA,COC(=O)c1sc2ccccc2c1NC(=O)c1cccs1,geom_drugs,True,batch6,0.59416264295578,0.0143096130341291,0.0474318601191043,0.3420565724372864
RNZNFAQDQMEXNK-UHFFFAOYSA-N,RNZNFAQDQMEXNK,Cc1ccsc1C(=O)C1CCCN(CCO)C1,geom_drugs,True,batch6,1.0,0.106223426759243,0.1076106578111648,0.5852997899055481
ROAKEQGHGCPMBJ-UHFFFAOYSA-N,ROAKEQGHGCPMBJ,COc1ccc(C(O)c2ncc(C(F)(F)F)cc2Cl)cc1,geom_drugs,True,batch6,0.8714034557342529,4.804883246833924e-07,0.0116933025419712,0.0
ROBXJYUGRBIHRB-UHFFFAOYSA-N,ROBXJYUGRBIHRB,CN(C)c1ccc(P(=S)(N(C)C)N(C)C)cc1,geom_drugs,True,batch6,0.8754721879959106,0.0,0.0,0.3725887835025787
ROHDMTXJNIUWBL-UHFFFAOYSA-N,ROHDMTXJNIUWBL,Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
ROJXOZJNYVQVOH-UHFFFAOYSA-N,ROJXOZJNYVQVOH,CC(=O)NC12CC3CC(C)(C1)CC(NC(C)=O)(C3)C2,geom_drugs,True,batch6,0.5504130125045776,0.0,0.0,0.4274048805236816
ROMRJAYEVSBOHA-UHFFFAOYSA-N,ROMRJAYEVSBOHA,CCCN(Cc1ccccc1)C(=S)Nc1cccc(C)c1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.3428293168544769
ROQMHVNDXNSVSQ-UHFFFAOYSA-N,ROQMHVNDXNSVSQ,CC(C)c1ccccc1NC(=S)NC(C)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.8870686888694763
ROUBYMJQFAHQPZ-UHFFFAOYSA-O,ROUBYMJQFAHQPZ,O=C(C[NH+]1CCCC1)Nc1c2c(cc3c1CCC3)CCC2,geom_drugs,True,batch6,0.9751774072647096,0.0545154809951782,0.1491449177265167,0.0
ROWFGICEHRNHMJ-UHFFFAOYSA-N,ROWFGICEHRNHMJ,O=C(c1ccccc1)N1CCN(Cc2ccccc2Br)CC1,geom_drugs,True,batch6,1.0,0.0251397117972373,0.1295655071735382,0.1396077871322631
ROWXADOVDRCHNU-SSZFMOIBSA-O,ROWXADOVDRCHNU,CC(=O)/C(=N/Nc1cccc(Cl)c1)[NH+]1CCOCC1,geom_drugs,True,batch6,0.7498234510421753,0.0,0.0,0.3477286398410797
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SDUQTFVVWCVVOO-UHFFFAOYSA-N,SDUQTFVVWCVVOO,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1C,geom_drugs,True,batch6,0.9711086750030518,0.0,0.0,0.1362212151288986
SDVGEZOOECNJRR-UHFFFAOYSA-N,SDVGEZOOECNJRR,N#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccco1,geom_drugs,True,batch6,0.9410965442657472,0.0,0.0,0.0
SEFLPDGXFQMXCS-WLRTZDKTSA-N,SEFLPDGXFQMXCS,Cc1scc(C(=O)N/N=C/c2ccsc2)c1C,geom_drugs,True,batch6,0.8195165395736694,0.0,0.0,0.577247679233551
SEGKOQAMTOQPAL-UHFFFAOYSA-N,SEGKOQAMTOQPAL,Cc1cc(Cl)ccc1OCC(=O)NC1CCCC1,geom_drugs,True,batch6,0.9589627385139464,0.0,0.0,0.6111453771591187
SFLQIDPCXCBBAD-UWRKFWHCSA-N,SFLQIDPCXCBBAD,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)c1,geom_drugs,True,batch6,1.0,0.0225185249000787,0.0849905014038086,0.6099745035171509
SFOQCAQONFWEDL-NTMALXAHSA-N,SFOQCAQONFWEDL,CN/C=C1\C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21,geom_drugs,True,batch6,0.59416264295578,0.0230508260428905,0.048157300800085,0.0
SFUWCNMJJPKLAD-UHFFFAOYSA-O,SFUWCNMJJPKLAD,CCC(C)[NH+]1CCCC1C(=O)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch6,1.0,0.0046488121151924,0.0924665331840515,0.2717001140117645
SGBODDRGQKZBFJ-UHFFFAOYSA-N,SGBODDRGQKZBFJ,CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1,geom_drugs,True,batch6,0.8714034557342529,0.0343990214169025,0.0470858551561832,0.6782140731811523
SGGKYJIDDINKSA-UHFFFAOYSA-N,SGGKYJIDDINKSA,Cc1ccc(NCC(=O)c2ccc(C)cc2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.7555387020111084
SGJSZCPFYGMNAM-UHFFFAOYSA-N,SGJSZCPFYGMNAM,Cn1cc(CN2CCc3sccc3C2)c(-c2ccccc2F)n1,geom_drugs,True,batch6,0.9970521926879884,0.0721299275755882,0.1443466246128082,0.0682557225227356
SGNJXCWXOZTVAC-UHFFFAOYSA-N,SGNJXCWXOZTVAC,CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N,geom_drugs,True,batch6,0.85518878698349,0.0,0.0,0.6422666907310486
SGYSZZKWPYOXTR-UHFFFAOYSA-N,SGYSZZKWPYOXTR,Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1,geom_drugs,True,batch6,0.9929835200309752,0.1489590853452682,0.1496509313583374,0.638890266418457
SHERPGGHJQVOJJ-UHFFFAOYSA-N,SHERPGGHJQVOJJ,COc1ccc(N2CC(O)(c3ccc(C)cc3)[N+]3=C2CCCC3)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2868556082248688
SHGKGDFOIKLBFD-UHFFFAOYSA-N,SHGKGDFOIKLBFD,CC(C)(C)P(=O)(NCc1ccccc1)c1ccccc1,geom_drugs,True,batch6,0.7976417541503906,0.0,0.0,0.2594487071037292
SHWJSQJOLTUVBC-UHFFFAOYSA-N,SHWJSQJOLTUVBC,COc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2917853891849518
SHXSWEWILHWEOF-UHFFFAOYSA-N,SHXSWEWILHWEOF,CCOC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,geom_drugs,True,batch6,0.9427480697631836,0.012773597612977,0.045715395361185,0.3607017397880554
SHZVMOSOEGPDJR-UHFFFAOYSA-N,SHZVMOSOEGPDJR,CC(=Nc1ccccc1)C1=C(O)CC(C)(C)CC1=O,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
SIAKKEQZCZJEGM-UHFFFAOYSA-N,SIAKKEQZCZJEGM,CC1(C)NC(=O)NC2(C)NC(=O)NC(C)(C)C12,geom_drugs,True,batch6,0.6241747736930847,0.0122084571048617,0.0412697307765483,0.1989372223615646
SIAQFVIRDNTJBR-UHFFFAOYSA-N,SIAQFVIRDNTJBR,Cc1ccsc1CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,0.9751774072647096,0.0904048383235931,0.1306759566068649,0.3907624185085296
SINQWQGSNLHLHG-UHFFFAOYSA-N,SINQWQGSNLHLHG,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCC3)c(C)c1,geom_drugs,True,batch6,0.9232904314994812,0.0,0.0,0.4833250641822815
SIVSDSCNQXXWEB-UHFFFAOYSA-N,SIVSDSCNQXXWEB,O=S(=O)(Nc1ccccn1)c1ccc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,1.0,0.0004064205277245,0.011742565780878,0.0719654336571693
SIWBAJCUIRFACZ-UHFFFAOYSA-N,SIWBAJCUIRFACZ,O=C(Nc1cc2c(cc1Br)OCCCO2)c1ccccc1,geom_drugs,True,batch6,0.974381685256958,0.0,0.0,0.2596957385540008
SJBBMLXSJOSKBD-UHFFFAOYSA-O,SJBBMLXSJOSKBD,COc1cccc(C[NH2+]Cc2ccco2)c1O,geom_drugs,True,batch6,0.8973469734191895,0.1444375365972519,0.1467009633779525,0.70353102684021
SJBLZFFFAAMGOF-UHFFFAOYSA-N,SJBLZFFFAAMGOF,Cc1ccccc1NC(=O)C1COc2ccccc2O1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6452386975288391
SJDVXCZQYJPNDB-UHFFFAOYSA-N,SJDVXCZQYJPNDB,O=C1CC(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1,geom_drugs,True,batch6,0.8973469734191895,0.0,0.0,0.1334497183561325
SJHUAJBYDXCEGC-QGOAFFKASA-N,SJHUAJBYDXCEGC,CC1CCCCN1C(=O)C12CCC(C)(/C(=N/O)C1)C2(C)C,geom_drugs,True,batch6,1.0,0.0032996907830238,0.1234807670116424,0.0
SJLIGIHNAVEWAO-UHFFFAOYSA-N,SJLIGIHNAVEWAO,CCn1nccc1C(=O)NC1=C(C#N)CCC1,geom_drugs,True,batch6,0.9192217588424684,0.0,0.0,0.3801606297492981
SJOCPYUKFOTDAN-ZSOIEALJSA-N,SJOCPYUKFOTDAN,COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N/O,geom_drugs,True,batch6,0.6460495591163635,0.0248012784868478,0.081684723496437,0.0
SJUABYXAEFHESU-VBKFSLOCSA-N,SJUABYXAEFHESU,Cc1cccc(N/N=C2/COC(C)(C)CC2=O)c1,geom_drugs,True,batch6,0.949233889579773,0.0,0.0,0.4520229995250702
SJZYHZQOCVSVPE-UHFFFAOYSA-N,SJZYHZQOCVSVPE,S=C(NC1CC1)N1CCN(C(=S)NC2CC2)CC1,geom_drugs,True,batch6,0.9751774072647096,0.0,0.0,0.9297394156455994
SKARHTBXRZNOFQ-UHFFFAOYSA-N,SKARHTBXRZNOFQ,O=C(O)c1sccc1NC(=O)c1c(Cl)cccc1Cl,geom_drugs,True,batch6,0.8430428504943848,0.0,0.0,0.3310636579990387
SKGFSPRJOOFWHT-UHFFFAOYSA-N,SKGFSPRJOOFWHT,O=S(=O)(Nc1cccc(CO)c1)c1cccs1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.1385727971792221
SKJCULCINIRVDO-UHFFFAOYSA-N,SKJCULCINIRVDO,CO/C([O-])=N/c1c[n+](-c2ccc(C)cc2)no1,geom_drugs,True,batch6,0.8454599976539612,0.0407068654894828,0.047461949288845,0.5457382798194885
SKSMOJQROXCHSE-UHFFFAOYSA-N,SKSMOJQROXCHSE,CC(=O)c1cn(N2CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch6,0.949233889579773,0.0359154120087623,0.0431927107274532,0.517803966999054
SKUOWORXAYFSPD-UHFFFAOYSA-N,SKUOWORXAYFSPD,CNC(=O)C12CCC(C)(c3nc4cc(C)c(C)cc4nc31)C2(C)C,geom_drugs,True,batch6,1.0,0.0,0.0,0.3069378733634949
SLDLOBWEFLKNRB-UHFFFAOYSA-N,SLDLOBWEFLKNRB,O=C(CNc1ccccc1Cl)c1ccc(Br)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
SLDRBJYQYWWNTB-UHFFFAOYSA-N,SLDRBJYQYWWNTB,O=C1C=C(c2ccccc2)C(=O)N1Nc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
SLJCMMGFIBWMMQ-UHFFFAOYSA-N,SLJCMMGFIBWMMQ,CCc1ccc(N=C2N=C(N)c3ccccc32)cc1,geom_drugs,True,batch6,1.0,0.0359942615032196,0.0913493558764457,0.0
SLQDTAAKPOUONN-UHFFFAOYSA-N,SLQDTAAKPOUONN,CC(=O)Nc1ccc(Cl)cc1C1COC(=O)C1=N,geom_drugs,True,batch6,0.8292453289031982,0.0046387403272092,0.0465166196227073,0.3870587944984436
SLSRGZUSUKVQAR-MRXNPFEDSA-N,SLSRGZUSUKVQAR,FC(F)(F)c1cc(CCN2C(=S)NC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1,geom_drugs,True,batch6,0.9970521926879884,0.0002047679008683,0.0113463206216692,0.6603979468345642
SLVMESMUVMCQIY-UHFFFAOYSA-N,SLVMESMUVMCQIY,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,geom_drugs,True,batch6,1.0,0.0603189319372177,0.1206474900245666,0.0
SLVVATXCONJWRI-UHFFFAOYSA-N,SLVVATXCONJWRI,O=C(Nc1cccc(Cl)c1)Nc1ccc(Br)cc1F,geom_drugs,True,batch6,0.8475168943405151,0.0215564649552106,0.0431348085403442,0.0
SLYIFTMFXFYPBW-UHFFFAOYSA-N,SLYIFTMFXFYPBW,O=C(NCc1ccccc1)C12CC3CC(CC(Br)(C3)C1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
SMBVLTDYPBOIRN-UHFFFAOYSA-N,SMBVLTDYPBOIRN,Cc1ccc(C(c2cc(Cl)c3cccnc3c2O)N2CCN(C)CC2)cc1,geom_drugs,True,batch6,0.8276538848876953,0.0477379970252513,0.1354605108499527,0.0
SMIAHNNUVZYXLO-UHFFFAOYSA-N,SMIAHNNUVZYXLO,Cc1noc(C)c1C(=O)NCc1ccccc1Br,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
SMKYAUMSQIBMSL-UHFFFAOYSA-N,SMKYAUMSQIBMSL,CCc1ccc(CNCc2ccc(F)cc2)cc1,geom_drugs,True,batch6,1.0,0.1529269963502884,0.1562093496322631,0.5883275866508484
SMOWIYACDSMUPZ-UHFFFAOYSA-N,SMOWIYACDSMUPZ,C=CCNC(=O)C1CC1(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.4774873256683349
SMPZQRNDZKZJBV-UHFFFAOYSA-N,SMPZQRNDZKZJBV,CCCC(=O)c1c(NC(C)C)cc(C)oc1=O,geom_drugs,True,batch6,0.8454599976539612,0.0245294570922851,0.0490789748728275,0.0
SMQCZQQUXDJUOE-UHFFFAOYSA-N,SMQCZQQUXDJUOE,O=C(NCC1CCCO1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,1.0,0.0,0.0,0.7567270398139954
SMSWZQWPPPWQOA-UHFFFAOYSA-N,SMSWZQWPPPWQOA,Cc1c(C)c(C)c2[nH]c(-c3ccc4c(c3)OCO4)nc2c1C,geom_drugs,True,batch6,0.86733478307724,0.1409977078437805,0.1546284109354019,0.720962643623352
SMUOPVMIAAVILN-LFIBNONCSA-N,SMUOPVMIAAVILN,O=C(Cc1ccccc1)N/N=C/c1cccnc1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.0
SMWKMBPDSQTSOX-UHFFFAOYSA-N,SMWKMBPDSQTSOX,CSc1cccc(NC(=O)N2CCN(C)CC2)c1,geom_drugs,True,batch6,1.0,0.0359466560184955,0.0802957192063331,0.818087637424469
SNKDHYGIZNNNCR-UHFFFAOYSA-N,SNKDHYGIZNNNCR,O=C(Nc1ccc(SC(F)(F)F)cc1)c1ccccn1,geom_drugs,True,batch6,1.0,0.0031845199409872,0.0173374079167842,0.6949084997177124
SNQVPUGUYUOHIU-UHFFFAOYSA-N,SNQVPUGUYUOHIU,COc1ccccc1CC(=O)Nc1cccc(C)n1,geom_drugs,True,batch6,1.0,0.0,0.0,0.9390329718589784
SNXFCCCCGJARBD-UHFFFAOYSA-N,SNXFCCCCGJARBD,O=C(NCCc1ccncc1)Nc1ccccc1,geom_drugs,True,batch6,0.7976417541503906,0.0302567891776561,0.0447153449058532,0.4862021207809448
SOAVZSZNPQVIGA-UHFFFAOYSA-N,SOAVZSZNPQVIGA,O=C(Cc1ccc(F)cc1)NCCc1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
SODHRHDNLVKYGS-UHFFFAOYSA-N,SODHRHDNLVKYGS,CCC(C)c1ccc(NC(=O)c2cccs2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.3636451959609985
SODUVXLSYBYITG-UHFFFAOYSA-N,SODUVXLSYBYITG,Cc1cc(C)cc(NC(=O)Nn2cnnc2)c1,geom_drugs,True,batch6,0.8973469734191895,0.027348781004548,0.0436032749712467,0.3176058530807495
SODWLFGVFNKBBJ-UHFFFAOYSA-N,SODWLFGVFNKBBJ,O=C(NCC(O)c1ccccc1)c1cccs1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.0
SOFOHNSSJHEKBZ-UHFFFAOYSA-N,SOFOHNSSJHEKBZ,Cc1ccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)cc1,geom_drugs,True,batch6,0.7238799929618835,0.0,0.0,0.6073329448699951
SOLBSNQBVLAREX-UHFFFAOYSA-N,SOLBSNQBVLAREX,CN(C)c1ccc(C(=O)C(O)c2ccccc2)cc1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.6059151887893677
SOQHILNOBYOXEI-UHFFFAOYSA-N,SOQHILNOBYOXEI,O=S(=O)(Cc1ccccc1)N(O)c1ccccc1,geom_drugs,True,batch6,0.9929835200309752,0.0,0.0,0.0656048059463501
SORQJVXVJYVHSM-UHFFFAOYSA-N,SORQJVXVJYVHSM,CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1,geom_drugs,True,batch6,0.9751774072647096,0.0,0.0,0.8409324884414673
SOSRJZNYVRVFOH-UHFFFAOYSA-N,SOSRJZNYVRVFOH,Nc1cc(C(=O)O)ccc1Nc1ccccc1,geom_drugs,True,batch6,0.9192217588424684,0.0091477017849683,0.1510527729988098,0.0
SOZLXNBXSKYFRJ-UHFFFAOYSA-N,SOZLXNBXSKYFRJ,CC1CCc2nc(NC(=O)c3ccco3)sc2C1,geom_drugs,True,batch6,0.8495286703109741,0.0,0.0,0.1635179072618484
SPFKCRXFIXYGRJ-UHFFFAOYSA-N,SPFKCRXFIXYGRJ,CC(C)(C)C(=O)Nc1ccccc1C(=O)N1CCCC1,geom_drugs,True,batch6,0.8235852122306824,0.0,0.0,0.4066699147224426
SPHWHUUORWKFGS-UHFFFAOYSA-N,SPHWHUUORWKFGS,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.2002570927143097
SPMGLSORNOZWLX-UHFFFAOYSA-N,SPMGLSORNOZWLX,COc1ccc(C(=O)NC(=S)N2CCCC2)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.4812736213207245
SPVNJNOQQGJPTQ-UHFFFAOYSA-N,SPVNJNOQQGJPTQ,Cc1ccc(C2CC(=O)C=C(NCC(C)C)C2)cc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5302827954292297
SQEPXEYASAOAHF-UHFFFAOYSA-O,SQEPXEYASAOAHF,CS(=O)(=O)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch6,1.0,0.1079598665237426,0.1273176372051239,0.7663347125053406
SQNZANSNJAYHLN-UHFFFAOYSA-N,SQNZANSNJAYHLN,CC12COC3(C(=O)Nc4ccc(F)cc4)CC1CCC32C,geom_drugs,True,batch6,1.0,0.0,0.0,0.5114768147468567
SQPSRRMJOMLBRF-UHFFFAOYSA-N,SQPSRRMJOMLBRF,CC(NC(=O)c1ccncc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.2552719712257385
SQROKFLDTKKJIF-UHFFFAOYSA-N,SQROKFLDTKKJIF,COc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,geom_drugs,True,batch6,0.9192217588424684,0.0656994879245758,0.0772726759314537,0.6864022612571716
SQTQOYAEBCSJBS-UHFFFAOYSA-N,SQTQOYAEBCSJBS,Cc1cccc(OCCCN2CCOCC2)c1,geom_drugs,True,batch6,1.0,0.127810537815094,0.1278114020824432,0.7409695982933044
SQXZHUXAQCAIPK-CSKARUKUSA-N,SQXZHUXAQCAIPK,C/C(=C\c1ccccc1)C(=O)Nc1cc(C)on1,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.3912642896175384
SRCLAYCPVSNXCU-UHFFFAOYSA-N,SRCLAYCPVSNXCU,CCOC(=O)c1c(C)n(CC)c2c1cc(O)c1ccccc12,geom_drugs,True,batch6,0.8973469734191895,0.0224222876131534,0.0470241159200668,0.0
SRVGRXIHBRWFOL-UHFFFAOYSA-N,SRVGRXIHBRWFOL,Clc1ccc(-c2ccc(CN3CCCCC3)o2)cc1,geom_drugs,True,batch6,1.0,0.1355980932712555,0.1402623504400253,0.4371571242809295
SSDCHTLKIYIHOL-UHFFFAOYSA-N,SSDCHTLKIYIHOL,c1ccc2[nH]c(NN=C3CCCCCC3)nc2c1,geom_drugs,True,batch6,1.0,0.0,0.0,0.6826485991477966
SSFAKFBVXKBZAY-RIYZIHGNSA-N,SSFAKFBVXKBZAY,O=C(N/N=C/c1ccc[nH]1)c1ccccc1O,geom_drugs,True,batch6,0.9889147877693176,0.0,0.0,0.4970853328704834
SSRDSYXGYPJKRR-ZDUSSCGKSA-O,SSRDSYXGYPJKRR,O=C(N[C@H]1C[NH+]2CCC1CC2)c1cc2cccc(Cl)c2s1,geom_drugs,True,batch6,1.0,0.1171075403690338,0.1513666361570358,0.6053323745727539
SSUJDSOIUQWHRZ-UHFFFAOYSA-N,SSUJDSOIUQWHRZ,Cn1c(=O)cc(NCc2ccccc2)[nH]c1=O,geom_drugs,True,batch6,0.7716982960700989,0.0140139432623982,0.0433840043842792,0.2432745993137359
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SSYMFENHGNAGRW-MDKPJZGXSA-N,SSYMFENHGNAGRW,Cc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1,geom_drugs,True,batch6,1.0,0.0264508295804262,0.1405519396066665,0.0
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UTNHAGIXKPKQKH-UHFFFAOYSA-N,UTNHAGIXKPKQKH,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.2664080560207367
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UUJQAPLERRZZOW-UVTDQMKNSA-O,UUJQAPLERRZZOW,CC[NH+]1C/C(=C/c2sccc2C)c2nc3ccccc3c(C(=O)O)c2C1,geom_drugs,True,batch6,0.6719930768013,0.0044275731779634,0.1312920451164245,0.4661531448364258
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UXSGCKIKVUKMJC-UHFFFAOYSA-N,UXSGCKIKVUKMJC,Cc1cccc(NC(=O)CN2CCSc3ccccc32)c1,geom_drugs,True,batch6,0.7976417541503906,0.0,0.0,0.4323941171169281
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UZYZRNHVEUCCTM-UHFFFAOYSA-N,UZYZRNHVEUCCTM,Cc1ccccc1CN1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C,geom_drugs,True,batch6,0.9232904314994812,0.0138600543141365,0.0431416220963001,0.2307979464530944
UZZQSMWNJQJJKG-NWLDUTIYSA-N,UZZQSMWNJQJJKG,CC(=C/c1ccccc1)/C=N/NC(=O)c1cccs1,geom_drugs,True,batch6,0.94516521692276,0.0,0.0,0.512945294380188
VACCZKJORKAJGP-UHFFFAOYSA-N,VACCZKJORKAJGP,O=C(NNc1cccc(Cl)n1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,0.9289505481719972,0.0,0.0,0.0
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VAMSFMFPYABFIQ-UHFFFAOYSA-N,VAMSFMFPYABFIQ,CC1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,geom_drugs,True,batch6,1.0,0.1124946326017379,0.1289449036121368,0.474996954202652
VAYFGJGHZIODQG-UHFFFAOYSA-N,VAYFGJGHZIODQG,COc1ccccc1C(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.3177609145641327
VBAVWASTSFNHBO-UHFFFAOYSA-N,VBAVWASTSFNHBO,ClC1=CCC2CN(CCN3CCCCC3)CC2C1,geom_drugs,True,batch6,1.0,0.0969870090484619,0.0999872162938118,0.4331641793251037
VBICWKWQLCQIDI-UHFFFAOYSA-N,VBICWKWQLCQIDI,CN(C)C(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O,geom_drugs,True,batch6,0.8413913249969482,0.0,0.0,0.2426718771457672
VBLSNDVDWJRGRI-UHFFFAOYSA-N,VBLSNDVDWJRGRI,COc1ccc(N=Cc2cccc(C)c2O)cc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.574948787689209
VCMCHYDUKRRPDD-LTCRFSFDSA-N,VCMCHYDUKRRPDD,CC(C)(C)C(=O)/C=C(N)/C=C/c1ccccc1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.0344803743064403
VCWNWYJXKJWYQP-UHFFFAOYSA-N,VCWNWYJXKJWYQP,CC(NC(=O)CN1CCOCC1)c1ccccc1,geom_drugs,True,batch6,1.0,0.0,0.0,0.5231987833976746
VDGPKTALIIGSFN-UHFFFAOYSA-N,VDGPKTALIIGSFN,CC(=O)N=c1sccn1CC(O)c1ccccc1,geom_drugs,True,batch6,0.7976417541503906,0.0,0.0,0.3567776381969452
VDPVVRLNXGGYDE-UHFFFAOYSA-N,VDPVVRLNXGGYDE,O=C(CN1CCOc2ccccc21)NCc1ccccc1,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.0
VDPZPLFQKQHTNP-UHFFFAOYSA-N,VDPZPLFQKQHTNP,O=C(CSC1=NCCS1)Nc1ccc2ccccc2c1,geom_drugs,True,batch6,0.6979365348815918,0.0,0.0,0.3377887606620788
VENYKSBIRHNTHQ-UHFFFAOYSA-N,VENYKSBIRHNTHQ,CC(C)(C)C(=O)Nc1nnc(-c2cccs2)s1,geom_drugs,True,batch6,0.6679243445396423,0.0,0.0,0.6204995512962341
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VEXFIHOUSZHFJY-UHFFFAOYSA-N,VEXFIHOUSZHFJY,Cc1ccccc1NC(=O)C12CC3CCC1(C)C3(C)CO2,geom_drugs,True,batch6,1.0,0.0,0.0,0.3060998320579529
VFAWGTAVLCQOIK-UHFFFAOYSA-N,VFAWGTAVLCQOIK,Cc1cccc(C)c1NC(=S)NN1CCN(C)CC1,geom_drugs,True,batch6,0.8017104268074036,0.1323675513267517,0.1406425386667251,0.5195254683494568
VFGWZZDRYVQPRO-IUXPMGMMSA-N,VFGWZZDRYVQPRO,O=C(N/N=C\c1cccnc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,0.598231315612793,0.0,0.0,0.5028527975082397
VFSAEAGKVBCUNE-UHFFFAOYSA-O,VFSAEAGKVBCUNE,O=C(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,1.0,0.127002015709877,0.1432000696659088,0.524317741394043
VGBUONASMZMEIK-UHFFFAOYSA-O,VGBUONASMZMEIK,C[NH+](C)CC#CCC(O)(c1ccccc1)C1CCCC1,geom_drugs,True,batch6,1.0,0.0610562153160572,0.1479889154434204,0.8169924020767212
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VGJUVRAFRKWCDN-UHFFFAOYSA-N,VGJUVRAFRKWCDN,Fc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.0633234679698944
VGOYCZNQJDRAKA-UHFFFAOYSA-N,VGOYCZNQJDRAKA,O=C(CN1CCc2ccccc2C1)Nc1ccccc1Cl,geom_drugs,True,batch6,1.0,0.0,0.0,0.5565565228462219
VGOZAHOSLQXXCL-UHFFFAOYSA-N,VGOZAHOSLQXXCL,CCCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O,geom_drugs,True,batch6,0.8973469734191895,0.0533512532711029,0.1077641993761062,0.3118812143802643
VGPOSDJHPBLWOL-UHFFFAOYSA-N,VGPOSDJHPBLWOL,CCC(=O)NC(=S)Nc1cccc(C(C)=O)c1,geom_drugs,True,batch6,0.8454599976539612,0.0,0.0,0.0372523292899131
VGSICGDXYTZNMG-UHFFFAOYSA-N,VGSICGDXYTZNMG,COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12,geom_drugs,True,batch6,0.7279486656188965,0.0629532039165496,0.0630953013896942,0.8706384301185608
VGUZGFGEFYFGFT-UHFFFAOYSA-N,VGUZGFGEFYFGFT,CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2950548827648163
VHHKZDKTYNLHDR-UHFFFAOYSA-N,VHHKZDKTYNLHDR,CC(=O)Nc1ccc(C(C#N)c2ccccc2)cc1,geom_drugs,True,batch6,0.7716982960700989,0.0,0.0,0.1011131852865219
VHINPRZMCMMAMA-UHFFFAOYSA-N,VHINPRZMCMMAMA,O=C(O)c1ccc(NCc2ccncc2)cc1,geom_drugs,True,batch6,1.0,0.033467449247837,0.177167147397995,0.4951597154140472
VHLGTTQJSLOIFI-JXAWBTAJSA-N,VHLGTTQJSLOIFI,N#Cc1cccc2c1-c1ccccc1/C2=N/NC(N)=O,geom_drugs,True,batch6,0.3209904432296753,0.0415731444954872,0.0431995391845703,0.704038679599762
VHMISRJHKJBBGI-UHFFFAOYSA-N,VHMISRJHKJBBGI,CC1CN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC(C)O1,geom_drugs,True,batch6,0.8811323046684265,0.0,0.0,0.3895673751831054
VHSIPAVHYIGNPZ-UHFFFAOYSA-N,VHSIPAVHYIGNPZ,NP(=O)(OCC(F)(F)F)Oc1ccc(Cl)cc1,geom_drugs,True,batch6,0.5248899459838867,0.0081329802051186,0.0184664018452167,0.0
VHUHDNBYBJVATB-UHFFFAOYSA-N,VHUHDNBYBJVATB,CC(=O)CC(=O)Nc1ccccc1NC(C)=O,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.0
VIIOHTZMFZJVDT-UHFFFAOYSA-N,VIIOHTZMFZJVDT,CCCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
VIJKLUAQRCVXTR-UHFFFAOYSA-N,VIJKLUAQRCVXTR,O=C(CC1CC2CCC1C2)NCc1cccs1,geom_drugs,True,batch6,1.0,0.0,0.0,0.2464422285556793
VILBLPAJXDFBIR-UHFFFAOYSA-N,VILBLPAJXDFBIR,CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,geom_drugs,True,batch6,1.0,0.1185310930013656,0.1310451328754425,0.4640571773052215
VILHGDWPFZTXOP-UHFFFAOYSA-N,VILHGDWPFZTXOP,Cc1ccccc1NP(C)(=O)Nc1ccccc1C,geom_drugs,True,batch6,1.0,0.0,0.0,0.2516730427742004
VIOXEJGYJLWFDX-UHFFFAOYSA-N,VIOXEJGYJLWFDX,COc1ccc(NC(=O)Cc2ccccc2)cn1,geom_drugs,True,batch6,0.6719930768013,0.0,0.0,0.1893562078475952
VIQFYLGRINQHQB-YHYXMXQVSA-N,VIQFYLGRINQHQB,COc1ccc(C(=O)/C=C(\N)C(F)(F)F)c(O)c1,geom_drugs,True,batch6,0.6205264925956726,0.0051266979426145,0.0093915686011314,0.4358976185321808
VJEXBVRKTISHJF-UHFFFAOYSA-O,VJEXBVRKTISHJF,CC(C)N1CC[NH+](CC2COc3ccccc3O2)CC1,geom_drugs,True,batch6,1.0,0.0087202154099941,0.1274985074996948,0.2903548777103424
VJGUBCUGFXDMEX-UHFFFAOYSA-N,VJGUBCUGFXDMEX,CN(C)CCCNc1c2ccccc2nc2ccccc12,geom_drugs,True,batch6,0.7798356413841248,0.0359570793807506,0.1461630314588546,0.2923879325389862
VJLBYLLJMJWOFC-UHFFFAOYSA-N,VJLBYLLJMJWOFC,O=c1[nH]c(NCc2ccccc2)nc2c1CCC2,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
VJOIDVWVFIQDTH-UHFFFAOYSA-O,VJOIDVWVFIQDTH,CCOc1c(Cl)cc(C[NH2+]CC(C)C)cc1Cl,geom_drugs,True,batch6,1.0,0.1367881298065185,0.1403357982635498,0.7006855607032776
VKAJOVUJHWBMKD-UHFFFAOYSA-N,VKAJOVUJHWBMKD,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1,geom_drugs,True,batch6,0.7554835677146912,0.0,0.0,0.2680635452270508
VKGUTUTZJZBUFW-UHFFFAOYSA-N,VKGUTUTZJZBUFW,COC(=O)Nc1ccccc1C(=O)N1CCCCC1,geom_drugs,True,batch6,0.949233889579773,0.0129170529544353,0.0463895015418529,0.7077109217643738
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VKIZTLLBEBMLGG-UHFFFAOYSA-N,VKIZTLLBEBMLGG,CC1CCCCC1NC(=S)NC(=O)c1cccs1,geom_drugs,True,batch6,0.927359104156494,0.0,0.0,0.4551399052143097
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VKZPWZXMHGZWDZ-UHFFFAOYSA-N,VKZPWZXMHGZWDZ,O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1,geom_drugs,True,batch6,1.0,0.0,0.0,0.8456521034240723
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VMHYPYGFOAEVFO-UHFFFAOYSA-N,VMHYPYGFOAEVFO,O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccccc1O,geom_drugs,True,batch6,1.0,0.0,0.0,0.259053885936737
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VQYGELHMXOZDMK-UHFFFAOYSA-N,VQYGELHMXOZDMK,CCN1CN(CCc2ccccc2)CNC1=S,geom_drugs,True,batch6,1.0,0.0,0.0,0.220992237329483
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VRONPAOLJQIZPK-UHFFFAOYSA-N,VRONPAOLJQIZPK,CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCCC2,geom_drugs,True,batch6,0.9970521926879884,0.0,0.0,0.221454307436943
VRUZAGKMLZNXMG-UHFFFAOYSA-N,VRUZAGKMLZNXMG,CC(C)(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-],geom_drugs,True,batch6,1.0,0.0,0.0,0.4550692439079284
VRWJNKHRIGZIJT-OBGWFSINSA-N,VRWJNKHRIGZIJT,S=C(N/N=C1\CCc2ccccc21)NC1CCCCC1,geom_drugs,True,batch6,0.8714034557342529,0.0,0.0,0.08051398396492
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VTMMMXJPBSEINH-UHFFFAOYSA-N,VTMMMXJPBSEINH,Oc1c(Cl)cccc1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1,geom_drugs,True,batch6,0.7336087822914124,6.352809123200132e-06,0.0115103814750909,0.0
VTQUECJSDSOCMA-UHFFFAOYSA-N,VTQUECJSDSOCMA,CCCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,geom_drugs,True,batch6,1.0,0.0,0.0,0.0
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VUASZELONJQIFD-UHFFFAOYSA-N,VUASZELONJQIFD,CCC(=O)N1C(=O)C2(Nc3ccccc3N2)c2ccccc21,geom_drugs,True,batch6,0.7457547783851624,0.0,0.0,0.3024609386920929
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VWAUPFMBXBWEQY-IVAOSVALSA-N,VWAUPFMBXBWEQY,C=CC[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,geom_drugs,True,batch6,1.0,0.0,0.0,0.6570324897766113
VWAUPFMBXBWEQY-UHFFFAOYSA-N,VWAUPFMBXBWEQY,C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,geom_drugs,True,batch6,1.0,0.0,0.0,0.9678109288215636
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APBMWRVOIVNADD-UHFFFAOYSA-N,APBMWRVOIVNADD,N#Cc1c(NC(=O)C2CC2)sc2c1CCCCC2,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.6994462609291077
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AQGDPOPCSKAHEN-UHFFFAOYSA-N,AQGDPOPCSKAHEN,O=S(=O)(NC1=NCCCCC1)c1ccccc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.3075201511383056
AQHACEMCZULYGG-UHFFFAOYSA-N,AQHACEMCZULYGG,Fc1ccc(CNC(=S)NC2CCCCCC2)cc1,geom_drugs,True,batch5,0.995836079120636,0.0,0.0,0.5114060640335083
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ASXGJMSKWNBENU-UHFFFAOYSA-O,ASXGJMSKWNBENU,CCC[NH+](CCC)C1CCc2cccc(O)c2C1,geom_drugs,True,batch5,1.0,0.0174400359392166,0.1036806479096412,0.0681396201252937
ATJPURSWLIMVNB-UHFFFAOYSA-N,ATJPURSWLIMVNB,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)c1Cl,geom_drugs,True,batch5,0.7076653242111206,9.65512008406222e-05,0.0120420521125197,0.1038485690951347
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ATXHVCQZZJYMCF-UHFFFAOYSA-N,ATXHVCQZZJYMCF,C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,geom_drugs,True,batch5,1.0,0.0,0.0,0.271526038646698
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AUINWHFNCUUISO-UHFFFAOYSA-N,AUINWHFNCUUISO,O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3125074505805969
AUJNCPOCHMPBSL-UHFFFAOYSA-N,AUJNCPOCHMPBSL,CCC(CC)NC(=O)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch5,0.9014156460762024,0.0429656766355037,0.0438514612615108,0.6031527519226074
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AUOJVBYBILOEAK-UHFFFAOYSA-N,AUOJVBYBILOEAK,CCC(=O)Nc1cc2[nH]c(=O)cc(C)c2cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.1575187444686889
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AUTUDPBMJAOGQU-UHFFFAOYSA-N,AUTUDPBMJAOGQU,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.7721186280250549,0.0166267696768045,0.0583332851529121,0.0173335466533899
AUUPJFHVBZXKHL-UHFFFAOYSA-N,AUUPJFHVBZXKHL,N#CC1(Nc2ccccc2)C(=O)Nc2ccccc21,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.3074086904525757
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AVEDXUCTNRSAQE-UHFFFAOYSA-N,AVEDXUCTNRSAQE,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc21,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.1491577625274658
AVFQMEROHOFTEF-UHFFFAOYSA-N,AVFQMEROHOFTEF,CCNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,geom_drugs,True,batch5,0.4507078230381012,0.0,0.0,0.4166817367076874
AVPDGEICJHEPCP-UHFFFAOYSA-N,AVPDGEICJHEPCP,CSc1ccc(C#N)cc1NC(=O)c1ccccc1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.0
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AVYUVLHWLSMEJX-VOTSOKGWSA-N,AVYUVLHWLSMEJX,O=C(/C=C/c1c(F)cccc1Cl)Nc1cccnc1,geom_drugs,True,batch5,0.9318031668663024,0.0,0.0,0.7766145467758179
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AWZHFUMNBBNKNS-UHFFFAOYSA-N,AWZHFUMNBBNKNS,O=C1CCC([N+](=O)[O-])C(c2ccccc2Br)N1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3663029074668884
AXBQCFIUWNUIBP-UHFFFAOYSA-N,AXBQCFIUWNUIBP,CSC(=NC#N)N1CCN(c2c(C)cccc2C)CC1,geom_drugs,True,batch5,0.7498234510421753,0.0265787076205015,0.0636084750294685,0.3818898499011993
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AXHUPMKXGMVUKZ-UHFFFAOYSA-O,AXHUPMKXGMVUKZ,COc1ccc(OC(=O)N(C)C)c(C[NH+](C)C)c1,geom_drugs,True,batch5,1.0,0.0191926881670951,0.0488379187881946,0.2625896036624908
AXQUWWNYXSEOGU-UHFFFAOYSA-N,AXQUWWNYXSEOGU,COc1ccc2nc(N3C(=O)CNC3=S)sc2c1,geom_drugs,True,batch5,0.6679243445396423,0.0,0.0,0.1762560755014419
AYESWZOXRIYADI-UHFFFAOYSA-N,AYESWZOXRIYADI,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccn1,geom_drugs,True,batch5,0.7198113203048706,0.0434984676539897,0.0444884411990642,0.3399447500705719
AYHDJPXWIPFMNR-VGOFMYFVSA-N,AYHDJPXWIPFMNR,COC(=O)N/N=C(\C)c1ccccc1OC(F)F,geom_drugs,True,batch5,1.0,0.0200825296342372,0.0264333244413137,0.8056826591491699
AYJLYTFBLOMZSM-KPKJPENVSA-N,AYJLYTFBLOMZSM,O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1,geom_drugs,True,batch5,0.9767688512802124,0.0,0.0,0.077251523733139
AYTJXAGPYRAKAF-UHFFFAOYSA-O,AYTJXAGPYRAKAF,CC(C)(C)[NH2+]Cc1cc(Br)ccc1OCc1cccs1,geom_drugs,True,batch5,0.8454599976539612,0.0817525461316108,0.1241435185074806,0.732914924621582
AYTVVQVBRKLBJO-UHFFFAOYSA-N,AYTVVQVBRKLBJO,O=C(CN1CCCCC1)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0418634749948978,0.1211473420262336,0.0
AYWWZSFNPKCEFK-UHFFFAOYSA-N,AYWWZSFNPKCEFK,Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCCCC2)cc1,geom_drugs,True,batch5,0.9808375239372252,0.0342470072209835,0.1202562823891639,0.3204203248023987
AYZOLGZMOCTXNC-UHFFFAOYSA-N,AYZOLGZMOCTXNC,Cc1ccc(CCC(=O)NCc2ccccc2)o1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
AZBZDVGXVXNMCB-UHFFFAOYSA-N,AZBZDVGXVXNMCB,Cc1ccc2[nH]c(CCN(C)C)c(CC#N)c2c1,geom_drugs,True,batch5,1.0,0.0065467227250337,0.1172531768679618,0.1107583418488502
AZENWOFHMAQIEC-UHFFFAOYSA-N,AZENWOFHMAQIEC,CC(C)[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
AZFLZKNTUBLTDF-UHFFFAOYSA-N,AZFLZKNTUBLTDF,Cc1ccc(SCC(=O)NC2CCCCCC2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4833621978759765
AZOANLSLUNTCLG-UHFFFAOYSA-N,AZOANLSLUNTCLG,Cc1ccc2c(c1)C(=O)N(CCCCO)C2=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.3480352163314819
BAKONHLLIOUFIF-UHFFFAOYSA-N,BAKONHLLIOUFIF,O=C1C(C2=C(O)c3ccccc3C2=O)=Nc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.5990332365036011
BARHNQIBSQCCGC-UKTHLTGXSA-N,BARHNQIBSQCCGC,O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(O)cc1,geom_drugs,True,batch5,0.9670400023460388,0.0205069482326507,0.0464825108647346,0.4037879705429077
BAXOVMGPHFXLME-UHFFFAOYSA-N,BAXOVMGPHFXLME,O=C(Nc1ccccc1N1CCCCC1)c1ccco1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.6922721862792969
BCEAOWDUQRYWIV-UHFFFAOYSA-N,BCEAOWDUQRYWIV,Cc1c(Br)cc(C(=O)OC2CCN(C)CC2)c(C)c1C,geom_drugs,True,batch5,1.0,0.0362325236201286,0.0823449343442916,0.6906782388687134
BCMRGEAATQZFCK-UHFFFAOYSA-O,BCMRGEAATQZFCK,OC(CCCC[NH+]1CCCCC1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0123027749359607,0.1227123439311981,0.0
BCNWUSZGNAKVGY-UHFFFAOYSA-N,BCNWUSZGNAKVGY,CC1CCCCC1NC(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,0.927359104156494,0.0,0.0,0.4220690727233886
BCQTVJKBTWGHCX-UHFFFAOYSA-O,BCQTVJKBTWGHCX,Cc1cccc(C)c1NC(=O)CC12CCC[NH+]1CCC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
BCQWGJAIXZYIBP-UHFFFAOYSA-N,BCQWGJAIXZYIBP,CCN1CCN(C(=S)c2ccc(SC)cc2)CC1,geom_drugs,True,batch5,0.8714034557342529,0.0008361620130017,0.1285213828086853,0.2313734740018844
BCRGADIVYUGOKJ-UHFFFAOYSA-N,BCRGADIVYUGOKJ,Cc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4808041751384735
BCWNVPJVVCNIAJ-UHFFFAOYSA-N,BCWNVPJVVCNIAJ,CCc1sc(C(=O)N2CCCN(C)CC2)cc1Br,geom_drugs,True,batch5,1.0,0.0257530137896537,0.1232351288199424,0.2896913290023803
BDFOKTKJNMLZGR-UHFFFAOYSA-N,BDFOKTKJNMLZGR,O=C1NC2(CCCCC2)C(=O)N1c1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.0163724888116121,0.0436206609010696,0.7276582717895508
BDHZKGFMTNRTFE-UHFFFAOYSA-N,BDHZKGFMTNRTFE,COC(=O)C1=C(C)NC(=O)CC1c1ccc(F)c(Br)c1,geom_drugs,True,batch5,0.8973469734191895,0.0163643863052129,0.044043943285942,0.7721010446548462
BDKGQXNLVUZZRR-DHZHZOJOSA-N,BDKGQXNLVUZZRR,CC(C)(C)C(=O)/C(C#N)=C/c1ccc(O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6365091800689697
BDUVPEJINHYMFY-UHFFFAOYSA-N,BDUVPEJINHYMFY,Cc1ccc(NC(=S)Nc2ncccc2C)c(C)c1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.7804242968559265
BDXWHICFUGOXGI-UHFFFAOYSA-N,BDXWHICFUGOXGI,CC(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1,geom_drugs,True,batch5,1.0,0.0044695995748043,0.0873309150338172,0.009020204655826
BDZUQGHYWVSJEH-ZHACJKMWSA-N,BDZUQGHYWVSJEH,CC1(N(O)/C=C2\C=CC=CC2=O)CCCCC1=O,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.7567376494407654
BEAMRXVLWRVDRS-UHFFFAOYSA-N,BEAMRXVLWRVDRS,O=C(CSc1ccccc1)NCc1cccnc1,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.4527974426746368
BECHHWBUUJSBTB-UHFFFAOYSA-N,BECHHWBUUJSBTB,CCc1ccccc1Nc1nc(=O)[nH]nc1C,geom_drugs,True,batch5,1.0,0.0427724011242389,0.04763775318861,0.3251200020313263
BEFHNKDWQPOTQG-UHFFFAOYSA-N,BEFHNKDWQPOTQG,O=C(Nc1ccc(Br)cc1)N1CCCC(O)C1,geom_drugs,True,batch5,1.0,0.0246092341840267,0.0432411581277847,0.3847522437572479
BENDYJGQKDXZBF-UHFFFAOYSA-N,BENDYJGQKDXZBF,Cc1ccc(C(=O)CCNc2ccccc2)o1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6051211953163147
BEURKHXNRCKYAI-UHFFFAOYSA-N,BEURKHXNRCKYAI,O=C(Nc1cccc(O)c1)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,1.0,0.0076740952208638,0.0131527390331029,0.6978612542152405
BFHRJGOZOWUIKQ-UHFFFAOYSA-N,BFHRJGOZOWUIKQ,NC(=S)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,0.7457547783851624,2.129423046426382e-05,0.0106692761182785,0.3184607625007629
BFKKEPHKHJCDST-UHFFFAOYSA-N,BFKKEPHKHJCDST,NNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1,geom_drugs,True,batch5,0.9707333445549012,0.0131858130916953,0.0136957634240388,0.73399418592453
BFPYWIDHMRZLRN-UHFFFAOYSA-N,BFPYWIDHMRZLRN,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,geom_drugs,True,batch5,1.0,0.0,0.0,0.9210140109062196
BFRLDIRLPWGQSM-UHFFFAOYSA-O,BFRLDIRLPWGQSM,CCCOc1ccc(Cl)cc1C[NH+]1CCOCC1,geom_drugs,True,batch5,0.8333140015602112,0.1014777570962905,0.146363615989685,0.4863302707672119
BFUCDSORAZCALW-UHFFFAOYSA-N,BFUCDSORAZCALW,O=c1cc(CN2CCOCC2)nc(C2CC2)[nH]1,geom_drugs,True,batch5,0.9232904314994812,0.14132821559906,0.1464782804250717,0.3539422154426574
BFUDICCSMDKIHZ-UHFFFAOYSA-N,BFUDICCSMDKIHZ,CC(C)C(=O)Nc1nc(-c2ccccc2)ns1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.7592086791992188
BGCXCUPCJJUOOE-UHFFFAOYSA-N,BGCXCUPCJJUOOE,O=C(Nc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,geom_drugs,True,batch5,0.6938678622245789,1.134951119752259e-07,0.0106581402942538,0.0
BGDPKMWADMIQCW-UHFFFAOYSA-N,BGDPKMWADMIQCW,Cc1cc(C)c(S(=O)(=O)Nc2ccncc2)cc1C,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.2194737493991851
BGFHMNNBBDLFDU-UHFFFAOYSA-N,BGFHMNNBBDLFDU,CCOC(=O)c1c(-c2ccc(C)o2)csc1N,geom_drugs,True,batch5,0.6897991895675659,0.0225681159645319,0.045324508100748,0.0
BGVQTTPXHRMOIF-UHFFFAOYSA-O,BGVQTTPXHRMOIF,Brc1cccc(OCC[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch5,1.0,0.0535249151289463,0.1342042386531829,0.0
BHDCTTLEASMUKN-UHFFFAOYSA-N,BHDCTTLEASMUKN,Cc1cc(Cl)ccc1NC(=S)NCc1ccccc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.8286956548690796
BHFNSUJWUNYOFK-UHFFFAOYSA-N,BHFNSUJWUNYOFK,Cc1n[nH]c(C)c1Sc1ccccc1[N+](=O)[O-],geom_drugs,True,batch5,1.0,0.0,0.0,0.5250784754753113
BHHLCPFNFSARSO-UHFFFAOYSA-N,BHHLCPFNFSARSO,COc1ccccc1NC(=S)Nc1ccccn1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.5269224047660828
BHHSJAFDBBXQJW-UHFFFAOYSA-N,BHHSJAFDBBXQJW,Cc1ccc(CN(C)C2CCN(C)CC2)cc1,geom_drugs,True,batch5,1.0,0.0246402025222778,0.1347513496875763,0.3034301102161407
BHLCWTAXFPUMBK-UHFFFAOYSA-N,BHLCWTAXFPUMBK,Cc1[nH]nc2c1C(c1ccsc1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0687529519200325
BHNPCKGCEVFCOP-CXUHLZMHSA-N,BHNPCKGCEVFCOP,O=C(N/N=C/c1ccccc1Cl)c1ccncc1,geom_drugs,True,batch5,0.9548940062522888,0.0,0.0,0.1634373962879181
BHRNCDSSBPCABV-UHFFFAOYSA-N,BHRNCDSSBPCABV,Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.5035884380340576
BHSJAKOKBWUYFJ-UHFFFAOYSA-N,BHSJAKOKBWUYFJ,CC(NC(=O)c1c(Cl)cnn1C)C1CCCO1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
BHUGEYWWNUWAAY-PEZBUJJGSA-O,BHUGEYWWNUWAAY,CC1C[NH+](C)C(C)C/C1=N/OC(=O)c1ccccc1,geom_drugs,True,batch5,1.0,0.0706669762730598,0.0754554569721221,0.3669981062412262
BHXXVDHXSBMVDI-UHFFFAOYSA-N,BHXXVDHXSBMVDI,COc1ccccc1NC(=S)NC(=O)C(C)C,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.4874458909034729
BIDIAQAIXYPRDY-UHFFFAOYSA-N,BIDIAQAIXYPRDY,COc1cc(NC(=O)c2cccs2)cc(OC)c1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.0258803777396678
BIPYEWPIKKNUMI-UHFFFAOYSA-N,BIPYEWPIKKNUMI,CC(=O)NC1=NN(C(C)=O)C(C)(c2cccs2)S1,geom_drugs,True,batch5,0.4466391503810882,0.0,0.0,0.3123580515384674
BITJWLWHJWDSOG-UHFFFAOYSA-N,BITJWLWHJWDSOG,CCc1cccc(C)c1NC(=O)c1cc(C)oc1C,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.3435622751712799
BIWOHGQOCMGKSL-UHFFFAOYSA-O,BIWOHGQOCMGKSL,OC1(c2ccccc2)CC[NH+](Cc2ccccc2)C2CCCCC21,geom_drugs,True,batch5,1.0,0.0876097381114959,0.1303418725728988,0.9116374254226683
BIXNRMAOFPWAJF-UHFFFAOYSA-O,BIXNRMAOFPWAJF,CN1CC[NH+](C(=S)NCCc2ccccc2)CC1,geom_drugs,True,batch5,1.0,0.0774731561541557,0.141816109418869,0.6507108211517334
BJBXJUMCCZGGEJ-UHFFFAOYSA-N,BJBXJUMCCZGGEJ,O=c1c(-c2ncc(C(F)(F)F)cc2Cl)c[nH]c2c(F)ccc(F)c12,geom_drugs,True,batch5,1.0,0.0013939185300841,0.0108561497181653,0.1643603593111038
BJESMWRIZREHHY-UHFFFAOYSA-N,BJESMWRIZREHHY,Cc1ccnc(NC(=O)c2cnc(Cl)c(Cl)c2)c1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.3480001389980316
BJFMPXPJFNJWKE-UHFFFAOYSA-O,BJFMPXPJFNJWKE,CCC(C)[NH2+]c1nc(C)nc2c1oc1ccccc12,geom_drugs,True,batch5,0.8413913249969482,0.0,0.0,0.5599842071533203
BJFNFLHTWLZHFS-UHFFFAOYSA-N,BJFNFLHTWLZHFS,COc1ccccc1N=C1SC(C)CN1C(=O)C1CCC1,geom_drugs,True,batch5,0.8235852122306824,0.0289443768560886,0.0791150256991386,0.245033785700798
BJFXICTTWGARCG-UHFFFAOYSA-N,BJFXICTTWGARCG,N#Cc1ccc(C2N=C(c3ccccc3)NO2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.8881504535675049
BJKRQQMNNWVUGY-UHFFFAOYSA-N,BJKRQQMNNWVUGY,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1O,geom_drugs,True,batch5,0.9014156460762024,0.0884299203753471,0.0892878547310829,0.6333401799201965
BJPZUEXALUFMBP-UHFFFAOYSA-N,BJPZUEXALUFMBP,O=C1NN(c2ccccc2)C(=O)C2C1C1C=CC2C12CC2,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.5705276131629944
BJQBEJYZFPIBCQ-SAPNQHFASA-N,BJQBEJYZFPIBCQ,CC(C)NC(=S)N/N=C1\CCCCc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.2561639547348022
BJZHTQLHPCJNND-UHFFFAOYSA-O,BJZHTQLHPCJNND,CN1CC[NH+](CCOC2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch5,1.0,0.1228405982255935,0.1346926689147949,0.7134042978286743
BKFIBMYNIKHYPV-UHFFFAOYSA-N,BKFIBMYNIKHYPV,c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,geom_drugs,True,batch5,0.8973469734191895,0.0921870023012161,0.1417287290096283,0.5459951162338257
BKLSJDMWTKQUKQ-UHFFFAOYSA-O,BKLSJDMWTKQUKQ,Clc1cc(Br)ccc1OCC[NH+]1CCOCC1,geom_drugs,True,batch5,1.0,0.1248392313718795,0.1274991333484649,0.7366876006126404
BKOSSBKXKAROMD-AATRIKPKSA-N,BKOSSBKXKAROMD,CNC(=O)COC(=O)/C=C/c1cccc(F)c1,geom_drugs,True,batch5,0.6979365348815918,0.0172788277268409,0.0461074113845825,0.1242722570896148
BLBKFRTWFWPMQO-UHFFFAOYSA-O,BLBKFRTWFWPMQO,CCN1CCN(C(=S)[NH2+]C(C)c2ccccc2)CC1,geom_drugs,True,batch5,1.0,0.0840293616056442,0.1272265017032623,0.6449624300003052
BLCJFMITZKDTAW-UHFFFAOYSA-N,BLCJFMITZKDTAW,CCc1c(C)nc2c(C)cccc2c1SCCC#N,geom_drugs,True,batch5,0.9192217588424684,0.0815281420946121,0.1268999725580215,0.3049447536468506
BLFPHTDHOQDHSZ-UHFFFAOYSA-N,BLFPHTDHOQDHSZ,Cc1cccc(C(C)C)c1NC(=O)c1cccnc1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.7812164425849915
BLLRBQTXVYGFRK-UHFFFAOYSA-N,BLLRBQTXVYGFRK,Cc1ccc(-n2ncc(Cl)c2C(=O)NC2CC2)cc1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.2525911927223205
BLULYEXQUGBDBW-UHFFFAOYSA-N,BLULYEXQUGBDBW,S=C(Nc1cccnc1)NC1CCCCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1865128129720688
BLWIPGHFZSFBJT-UHFFFAOYSA-N,BLWIPGHFZSFBJT,O=C(Cc1ccc(Cl)cc1Cl)NC1CCCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.8788005113601685
BMMWLPQUDGCRRJ-UHFFFAOYSA-N,BMMWLPQUDGCRRJ,CCn1cc(CNC(=O)c2cccnc2)cn1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.0
BMOFDWJMFBXXDG-UHFFFAOYSA-O,BMOFDWJMFBXXDG,Nc1c2c(nc3ccc(Br)cc13)[NH+](C1CCCCC1)CC2,geom_drugs,True,batch5,1.0,0.1278095841407776,0.1429206132888794,0.3827836215496063
BNEROYONXLJEDW-UHFFFAOYSA-N,BNEROYONXLJEDW,Cc1[nH]nc2c1C(c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch5,1.0,0.0,0.0,0.4234523475170135
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CCJWAEKRKKAMHH-UHFFFAOYSA-N,CCJWAEKRKKAMHH,Cc1c(Cl)cccc1NC(=S)N(C)CCC#N,geom_drugs,True,batch5,0.93301922082901,0.0,0.0,0.4380187690258026
CCRGAXHJRXIMQZ-VIZOYTHASA-N,CCRGAXHJRXIMQZ,C/C(=N\NC(=O)C1CC1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,0.7498234510421753,0.0,0.0,0.8461223840713501
CCUCUHVISPQOER-UHFFFAOYSA-N,CCUCUHVISPQOER,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccccc1Cl,geom_drugs,True,batch5,1.0,0.0061926380731165,0.0500503294169902,0.3413257598876953
CDCKEABDLGAAEC-UHFFFAOYSA-N,CDCKEABDLGAAEC,Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O,geom_drugs,True,batch5,0.9929835200309752,0.0388664864003658,0.0888432785868644,0.0085843969136476
CDGFFZRBMVPTNL-UHFFFAOYSA-N,CDGFFZRBMVPTNL,CC(=O)NCCC(=O)Nc1ccc(F)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CDNIWRNMHWCQAU-UHFFFAOYSA-N,CDNIWRNMHWCQAU,CCc1cccc(NC(=O)C2CC2c2ccccc2)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CDVPFUBDXWHKSU-UHFFFAOYSA-N,CDVPFUBDXWHKSU,Cc1ccc(Nc2ncccc2C(=O)O)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.3151927292346954
CDVYMIMIJVKINV-UHFFFAOYSA-N,CDVYMIMIJVKINV,ON/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,0.9074961543083192,0.056003201752901,0.0580106116831302,0.0
CEBPUXJJFPTEII-UHFFFAOYSA-N,CEBPUXJJFPTEII,O=C(NNc1cccc(Cl)n1)c1cccnc1Cl,geom_drugs,True,batch5,0.7814270853996277,0.0,0.0,0.1689253002405166
CEJRNMJRBUFLIR-UHFFFAOYSA-N,CEJRNMJRBUFLIR,CC1(C)CC(=O)C=C(NCc2ccncc2)C1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.0971919074654579
CEMVWFYLRWMNMG-UHFFFAOYSA-N,CEMVWFYLRWMNMG,CC(C)(C)NC(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0428458154201507,0.04299933090806,0.5317524075508118
CENJRJRVFKKSLV-UHFFFAOYSA-N,CENJRJRVFKKSLV,O=C(N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl,geom_drugs,True,batch5,0.8868524432182312,0.0686037167906761,0.1419694274663925,0.3855067789554596
CEQFMOULOCVAHO-UHFFFAOYSA-N,CEQFMOULOCVAHO,Cc1c(Cl)cccc1NC(=S)NCc1ccc(F)cc1,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.0
CFKRYYYJFGYXSH-UHFFFAOYSA-N,CFKRYYYJFGYXSH,O=C(Nc1ccc(F)cc1)Oc1ccc[nH]c1=O,geom_drugs,True,batch5,0.6938678622245789,0.0458345711231231,0.0463538654148578,0.3800314664840698
CFMVTSSGFWTRML-UHFFFAOYSA-N,CFMVTSSGFWTRML,Cc1nnc2c(NC3CCCC3)nc3ccccc3n12,geom_drugs,True,batch5,0.7498234510421753,0.0,0.0,0.3299089670181274
CFOXKOYGJCNBDS-UHFFFAOYSA-N,CFOXKOYGJCNBDS,O=S(=O)(c1ccccc1)N1CCCC1c1cccs1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CFPDEQBPNROZDC-UHFFFAOYSA-N,CFPDEQBPNROZDC,Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C,geom_drugs,True,batch5,1.0,0.0122512634843587,0.1495908796787262,0.5117666125297546
CFXLJICVRPHVAR-UHFFFAOYSA-N,CFXLJICVRPHVAR,O=C(O)c1cccc(NCc2ccncc2)c1,geom_drugs,True,batch5,1.0,0.1063202172517776,0.1760399043560028,0.4940753281116485
CGMKEHFXLIZFQF-UHFFFAOYSA-N,CGMKEHFXLIZFQF,COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)Nc1ccccc1,geom_drugs,True,batch5,0.8195165395736694,0.0278653092682361,0.0360169894993305,0.3356052041053772
CGTIJKGAMZLDAQ-UHFFFAOYSA-N,CGTIJKGAMZLDAQ,Cc1ccc(NC2Sc3ccccc3NC2=O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3280106484889984
CGUOZPJVGCSZKU-UHFFFAOYSA-N,CGUOZPJVGCSZKU,CN1CCCC(C(=O)C(C#N)c2ccccc2)C1,geom_drugs,True,batch5,1.0,0.0966086164116859,0.136826291680336,0.3443453311920166
CHMWFXMDXQDWQR-UHFFFAOYSA-N,CHMWFXMDXQDWQR,O=C1Nc2ccccc2Nc2ccc([N+](=O)[O-])cc21,geom_drugs,True,batch5,0.7676295638084412,0.0,0.0,0.3638023138046264
CHNSDPOYWSYWBF-UHFFFAOYSA-N,CHNSDPOYWSYWBF,CC(C)Cn1c2c(c(=O)n(C)c1=O)C(=O)CN2,geom_drugs,True,batch5,0.7020052075386047,0.0439209640026092,0.0447458028793334,0.6465806365013123
CHRDROHURUMVLJ-UHFFFAOYSA-N,CHRDROHURUMVLJ,Nc1ccc(N2CCCCC2)cc1N1CCCCC1,geom_drugs,True,batch5,1.0,0.0568210557103157,0.1113701984286308,0.3969460427761078
CHVHGDZRWAXGSS-UHFFFAOYSA-N,CHVHGDZRWAXGSS,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.0
CIBSDTJVSDOTJL-KAMYIIQDSA-N,CIBSDTJVSDOTJL,O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.2730336785316467
CIMXVZNEQILQKF-UHFFFAOYSA-N,CIMXVZNEQILQKF,O=C(COc1ccc(F)cc1)NCC1CCCO1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CINDSJGTCCZHHM-UHFFFAOYSA-N,CINDSJGTCCZHHM,CCNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CIYZXGKMPBFLMB-UHFFFAOYSA-N,CIYZXGKMPBFLMB,Nc1cc(S(=O)(=O)C(F)(F)F)ccc1C(=O)O,geom_drugs,True,batch5,0.7461751699447632,0.0066718235611915,0.0181159675121307,0.0381422974169254
CJDJHMYQTVCDAS-UHFFFAOYSA-O,CJDJHMYQTVCDAS,CCc1ccc2oc(=O)cc(C[NH+]3CCCCC3C)c2c1,geom_drugs,True,batch5,1.0,0.016331510618329,0.0658893138170242,0.3042993247509002
CJLHTKGWEUGORV-UHFFFAOYSA-N,CJLHTKGWEUGORV,C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O,geom_drugs,True,batch5,0.8235852122306824,0.0288903322070837,0.0460428968071937,0.4507474899291992
CJPAZMFNJCZKDG-UHFFFAOYSA-N,CJPAZMFNJCZKDG,C=CCNc1nc2c3ccccc3n(C(C)=O)c2s1,geom_drugs,True,batch5,0.598231315612793,0.0,0.0,0.2770984470844269
CJPPGYKPWXEGHT-UHFFFAOYSA-N,CJPPGYKPWXEGHT,CCOc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1,geom_drugs,True,batch5,1.0,0.0628128796815872,0.1763370931148529,0.0
CJXAEXPPLWQRFR-UHFFFAOYSA-O,CJXAEXPPLWQRFR,Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc32)cc1,geom_drugs,True,batch5,0.93301922082901,0.0004895043093711,0.155362531542778,0.2161880433559417
CJXGVQLGAWTKFC-UHFFFAOYSA-N,CJXGVQLGAWTKFC,COc1ccc(N=Nc2c(C)n[nH]c2C)cc1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.6344830393791199
CKHDMLLPMIMYGC-UHFFFAOYSA-N,CKHDMLLPMIMYGC,O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,geom_drugs,True,batch5,0.9929835200309752,0.0003588085237424,0.0099545065313577,0.1911383867263794
CKUSGSWCGNIOSP-UHFFFAOYSA-N,CKUSGSWCGNIOSP,Cc1ccc(C23CC4CC(CC(C(N)=O)(C4)C2)C3)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4199832081794739
CKWJUXRJAWRVRI-OVCLIPMQSA-N,CKWJUXRJAWRVRI,Cc1cc(C)nc(N/N=C/c2ccccc2Cl)n1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.7693656086921692
CKXBTFXJKNDHJH-UHFFFAOYSA-N,CKXBTFXJKNDHJH,COc1cc2c(cc1OC)C(c1ccsc1)CC(=O)N2,geom_drugs,True,batch5,1.0,0.0,0.0,0.3480560779571533
CKZLUYROWPQTLH-ZZXKWVIFSA-N,CKZLUYROWPQTLH,O=c1[nH]c(O)c(/C=C2\C=Nc3ccc(Br)cc32)[nH]1,geom_drugs,True,batch5,1.0,0.0063159386627376,0.0445812568068504,0.2317751944065094
CKZQEUISGHAMAO-UHFFFAOYSA-N,CKZQEUISGHAMAO,CC1CCN(C(=S)c2cccc([N+](=O)[O-])c2)CC1,geom_drugs,True,batch5,0.927359104156494,0.0,0.0,0.0
CLCUHNYIWZKCJD-UHFFFAOYSA-N,CLCUHNYIWZKCJD,CC1CCc2c(C(=O)Nc3ccccn3)csc2C1,geom_drugs,True,batch5,0.6938678622245789,0.0,0.0,0.3621216118335724
CLEPOBYKPOEYGC-UHFFFAOYSA-N,CLEPOBYKPOEYGC,O=C(Nc1cccnc1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch5,1.0,0.0124803818762302,0.0429927036166191,0.8279967308044434
CLFWJTOJPVAQQX-UHFFFAOYSA-N,CLFWJTOJPVAQQX,CCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3,geom_drugs,True,batch5,1.0,0.0407711789011955,0.0907737538218498,0.1865300834178924
CLHYUGKFOABVFI-UHFFFAOYSA-O,CLHYUGKFOABVFI,C[NH+](C)CCOC(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0698689371347427,0.0880889445543289,0.7418438792228699
CLOMYZFHNHFSIQ-UHFFFAOYSA-N,CLOMYZFHNHFSIQ,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.2618091106414795
CLVLFDRKMMENFL-UHFFFAOYSA-N,CLVLFDRKMMENFL,Fc1cc(F)c(C2SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c(F)c1,geom_drugs,True,batch5,0.7721186280250549,0.0052538737654685,0.0131393428891897,0.0
CMHVFAAYGGAOCP-UHFFFAOYSA-N,CMHVFAAYGGAOCP,O=C(Cc1ccc(Cl)cc1Cl)NCc1cccnc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6022173166275024
CMKFQVZJOWHHDV-NQZBTDCJSA-N,CMKFQVZJOWHHDV,CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,geom_drugs,True,batch5,0.8932783007621765,0.0037875052075833,0.0797323286533355,0.2515309751033783
CMLQCWCKBLZJPS-UHFFFAOYSA-N,CMLQCWCKBLZJPS,O=S(=O)(NCc1ccccc1)c1ccc(F)cc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CMOHSEXHYOLACH-UHFFFAOYSA-N,CMOHSEXHYOLACH,Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1,geom_drugs,True,batch5,1.0,0.0842954441905021,0.0865463539958,0.6772064566612244
CMXBQJXVKBWQCN-UHFFFAOYSA-N,CMXBQJXVKBWQCN,Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C)CC5)(C4)C2)C3)cc1,geom_drugs,True,batch5,1.0,0.1195847541093826,0.1364388465881347,0.4919963181018829
CMZZMHPBMBDDBY-UHFFFAOYSA-N,CMZZMHPBMBDDBY,CN(N)c1nc(-c2ccccc2)nnc1C(F)(F)F,geom_drugs,True,batch5,0.7935730814933777,0.0043937317095696,0.0123331164941191,0.7443488240242004
CNHVTIQFJGRZJK-UHFFFAOYSA-N,CNHVTIQFJGRZJK,O=C(Nc1ccccc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.1647849380970001
CNROPYCGZCFWJI-UHFFFAOYSA-O,CNROPYCGZCFWJI,CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CC[NH2+]1,geom_drugs,True,batch5,1.0,0.0726149752736091,0.1425697803497314,0.3034703433513641
CNXBWQVOWLRYBI-UHFFFAOYSA-N,CNXBWQVOWLRYBI,S=C(NCc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.2492554783821106
COEBCCQVOQWFHX-UHFFFAOYSA-N,COEBCCQVOQWFHX,O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch5,1.0,0.0415827520191669,0.1149066314101219,0.0
COEQDPOCRAOXBX-UHFFFAOYSA-N,COEQDPOCRAOXBX,Cc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C)CC2)c1C,geom_drugs,True,batch5,0.927359104156494,0.0537886582314968,0.1301252692937851,0.0
COLCVOUAUDMNSS-UHFFFAOYSA-N,COLCVOUAUDMNSS,Cc1ccccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,0.995836079120636,0.0004780069866683,0.0106694838032126,0.1951117515563964
COMNCFILOCXRLL-YRNVUSSQSA-N,COMNCFILOCXRLL,COc1ccc(/C=C2\C(=O)NCC(=O)N2C)cc1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.4320129156112671
COOCBOGUOCCDNY-OQLLNIDSSA-N,COOCBOGUOCCDNY,O=C(N/N=C/c1ccccn1)c1cccnc1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.0
CORIXAPZCMJBHG-UHFFFAOYSA-N,CORIXAPZCMJBHG,CCn1cc(CNC(=O)c2ccc(C)s2)cn1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.2771413624286651
CPCXLCCZESBBBZ-UHFFFAOYSA-N,CPCXLCCZESBBBZ,Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1,geom_drugs,True,batch5,0.47258260846138,0.0,0.0,0.6579173803329468
CPEXOJPJKDYPDN-UHFFFAOYSA-N,CPEXOJPJKDYPDN,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(=O)[nH]1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.4655126929283142
CPHJFOQNOWEJIZ-UHFFFAOYSA-N,CPHJFOQNOWEJIZ,Cn1ccnc1SCC(=O)c1ccc(Br)cc1,geom_drugs,True,batch5,0.94516521692276,0.0529067628085613,0.1174469739198684,0.0
CPIDUGMDWOKSSY-UHFFFAOYSA-N,CPIDUGMDWOKSSY,CNC(=O)c1ccccc1Sc1ccccc1C#N,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.4436933994293213
CPSPVHIAPFLPCU-OQLLNIDSSA-N,CPSPVHIAPFLPCU,O=C(N/N=C/c1cccc(Cl)c1)C1CCCC1,geom_drugs,True,batch5,0.7336087822914124,0.0,0.0,0.2166159152984619
CPWDRGYZLFDKIL-UHFFFAOYSA-N,CPWDRGYZLFDKIL,CC1CN(C(=S)NC(=O)c2ccccc2)CC(C)O1,geom_drugs,True,batch5,0.8276538848876953,0.0,0.0,0.1374330669641494
CPYLUQVAKZRUPV-UHFFFAOYSA-N,CPYLUQVAKZRUPV,COc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1Cl,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.2212521433830261
CQINXWYVIOMBEI-UHFFFAOYSA-N,CQINXWYVIOMBEI,O=c1c2c[nH]c3ccccc3c-2nn1-c1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CQNPXCUJWMTUQT-UHFFFAOYSA-N,CQNPXCUJWMTUQT,CC(C)(C)NC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.5311689376831055
CQOQDQWUFQDJMK-SSTWWWIQSA-N,CQOQDQWUFQDJMK,COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch5,1.0,0.0,0.0,0.3473601043224334
CQSNFIPYXCPYRW-UHFFFAOYSA-N,CQSNFIPYXCPYRW,Cc1cc(SCc2ccc(C(F)(F)F)cc2)nc(=O)[nH]1,geom_drugs,True,batch5,0.8454599976539612,0.0127186300233006,0.029397988691926,0.0
CRPWYDODWVNEQQ-UHFFFAOYSA-N,CRPWYDODWVNEQQ,O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1,geom_drugs,True,batch5,0.8195165395736694,0.0224713329225778,0.0457076169550418,0.0
CRSUXGMDTIWRLF-UHFFFAOYSA-N,CRSUXGMDTIWRLF,Cc1[nH]c2ccccc2c1C(=O)CN1CCSCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.236242190003395
CRWUIWIYBHVTQV-UHFFFAOYSA-N,CRWUIWIYBHVTQV,O=S(=O)(Cc1ccccc1)N1CCCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.336413562297821
CRYOZOXBDDLJDR-UHFFFAOYSA-N,CRYOZOXBDDLJDR,CCOc1ccc(C(=S)N2CCN(C)CC2)cc1,geom_drugs,True,batch5,1.0,0.0002721997734624,0.1366295367479324,0.1283398568630218
CRZIGQCEMAYOOD-UHFFFAOYSA-N,CRZIGQCEMAYOOD,CC1CC(C)CN(C(=O)Nc2ccc(Br)cc2)C1,geom_drugs,True,batch5,1.0,0.0417869724333286,0.042989544570446,0.3225812911987304
CSDMWCAJQVLNRG-UHFFFAOYSA-N,CSDMWCAJQVLNRG,CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CSJVNRFDBUOBAF-UHFFFAOYSA-N,CSJVNRFDBUOBAF,Cc1ccc(NC(=S)N2CCC(c3ccccc3)C2)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3520756661891937
CSLKZFBKAQMDPY-UHFFFAOYSA-P,CSLKZFBKAQMDPY,Cn1c[n+](C)cc1-c1ccc(/C([NH3+])=N/O)cc1,geom_drugs,True,batch5,1.0,0.1129158958792686,0.1821087598800659,0.7886546850204468
CSMVOZKEWSOFER-RQNOJGIXSA-N,CSMVOZKEWSOFER,CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12,geom_drugs,True,batch5,1.0,0.0279749277979135,0.0623255781829357,0.0441313572227954
CSPCZTUJVYOVLE-UHFFFAOYSA-N,CSPCZTUJVYOVLE,Cc1ccc2[nH]c(=O)c(N3CCOCC3)c(-c3ccccc3)c2c1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.5269429087638855
CTCFLUQNKNIBFD-XGICHPGQSA-N,CTCFLUQNKNIBFD,COc1cc2c(cc1OC)/C(=C/C#N)NC(C)(C)C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CTHWWNOHSNCVQW-DAXSKMNVSA-N,CTHWWNOHSNCVQW,Cc1cc(N2CCCC2)c(F)cc1/C=C\[N+](=O)[O-],geom_drugs,True,batch5,1.0,0.0,0.0,0.3034335970878601
CTNHJYTWFQEUQJ-OQLLNIDSSA-N,CTNHJYTWFQEUQJ,Cc1cccc(C(=O)N/N=C/c2ccc[nH]2)c1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.166156068444252
CTSKFMRSRFSGHX-UHFFFAOYSA-N,CTSKFMRSRFSGHX,Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)o1,geom_drugs,True,batch5,0.7238799929618835,0.0,0.0,0.1349080204963684
CUCPWXTXNJFRPN-UHFFFAOYSA-N,CUCPWXTXNJFRPN,S=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.2196463197469711
CUHMHWUQGHAIKF-UHFFFAOYSA-O,CUHMHWUQGHAIKF,CC[NH+](CC)CCCSc1nc2ccccc2s1,geom_drugs,True,batch5,1.0,0.109255813062191,0.1189082190394401,0.808349609375
CUJKQTPICAPGOY-UHFFFAOYSA-N,CUJKQTPICAPGOY,CC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch5,1.0,0.001249335356988,0.0105297891423106,0.5383378267288208
CUQHRZVPRFEOIS-UHFFFAOYSA-N,CUQHRZVPRFEOIS,CCc1cccc(CC)c1NC(=S)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.4091812670230865
CUTCXQCLJXTUNX-UHFFFAOYSA-N,CUTCXQCLJXTUNX,CCC(C)c1ccccc1NC(=O)C1CCCO1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.5291290283203125
CUTDWSZZFNSWOR-UHFFFAOYSA-N,CUTDWSZZFNSWOR,O=S(=O)(Cc1c(F)cccc1Cl)c1ncn[nH]1,geom_drugs,True,batch5,0.9318031668663024,0.0,0.0,0.6135632991790771
CUXOHEUWKLHJRR-SDQBBNPISA-N,CUXOHEUWKLHJRR,Cc1cccc(/C=N\NC(=O)c2csnn2)c1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.548228919506073
CUYLJVJMQPPTOS-UHFFFAOYSA-N,CUYLJVJMQPPTOS,COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1,geom_drugs,True,batch5,1.0,0.0997837781906127,0.1033495813608169,0.7118780612945557
CUYRWAZJMNJTTR-UHFFFAOYSA-N,CUYRWAZJMNJTTR,O=C(NCCO)c1cc2ccccc2c(=O)s1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.8739201426506042
CVDUBEHDASAATI-UHFFFAOYSA-N,CVDUBEHDASAATI,COc1ccc(Cl)cc1NC(=O)c1cc(C)no1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.0
CWEIRPJFVUMMHX-NTUHNPAUSA-N,CWEIRPJFVUMMHX,CCOC(=O)c1c(/N=C/N(C)C)sc(C)c1C,geom_drugs,True,batch5,0.7716982960700989,0.0487920269370079,0.0886964276432991,0.7972234487533569
CWINRPKWTQFSKW-UKMMHFJQSA-N,CWINRPKWTQFSKW,C[C@]12CCC3C(CC[C@H]4CC(O)CC[C@]34C)C1CC/C2=N/O,geom_drugs,True,batch5,1.0,0.0133142611011862,0.0686235129833221,0.7155117392539978
CWXMOCQAMHHYFD-UHFFFAOYSA-N,CWXMOCQAMHHYFD,O=C(CCc1ccccc1)Nc1c(F)cccc1F,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
CXBCJNQNUZOTQH-UHFFFAOYSA-N,CXBCJNQNUZOTQH,O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.1713173389434814
CXFHNGQUKAQGTG-ZDUSSCGKSA-N,CXFHNGQUKAQGTG,CCN1C(=S)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,geom_drugs,True,batch5,0.7457547783851624,0.0006943321204744,0.043157335370779,0.1202527284622192
CXMVISKUGWXAFS-UHFFFAOYSA-N,CXMVISKUGWXAFS,COc1ccc(NC(=O)c2cc(C)on2)cc1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.0
CXQBGRCKZAIJLA-UHFFFAOYSA-N,CXQBGRCKZAIJLA,CC(C)COC(=O)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch5,0.7757669687271118,0.0386568158864975,0.0482904016971588,0.5578904747962952
CXUQOYKAJBBLPQ-UUILKARUSA-N,CXUQOYKAJBBLPQ,O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1O,geom_drugs,True,batch5,0.3728773891925812,0.0,0.0,0.7038499712944031
CXVCOIDGWFPMBV-UHFFFAOYSA-N,CXVCOIDGWFPMBV,CCC1(Cc2ccccc2)NC(=O)c2ccccc2O1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6008384823799133
CXXKVJPRVGCXGD-UHFFFAOYSA-N,CXXKVJPRVGCXGD,Cc1cc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)no1,geom_drugs,True,batch5,0.824425995349884,0.0064576570875942,0.0208509396761655,0.0
CXXRBJFSYZCZHG-UHFFFAOYSA-N,CXXRBJFSYZCZHG,CSc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1,geom_drugs,True,batch5,0.7704821825027466,0.0,0.0,0.2416899055242538
CXYPCDAMGYSEGZ-UHFFFAOYSA-N,CXYPCDAMGYSEGZ,CN(C)c1nccc(Nc2ccccc2)c1C#N,geom_drugs,True,batch5,1.0,0.0,0.0,0.5783188939094543
CYDVWTRMIJXEDE-UHFFFAOYSA-N,CYDVWTRMIJXEDE,COc1ccc(NC(=S)Nc2ccccc2)cn1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.5576751232147217
CZBNTZFANNKUDR-UHFFFAOYSA-N,CZBNTZFANNKUDR,Cc1cccc(N(Cc2ccccc2F)S(C)(=O)=O)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3168663382530212
CZHLUSHSTNMXMO-UHFFFAOYSA-N,CZHLUSHSTNMXMO,CN1CCN(c2nc(-c3ccccc3Cl)nc3ccccc23)CC1,geom_drugs,True,batch5,1.0,0.0001432781136827,0.1384117156267166,0.0
CZOVGLXIEJLQCK-UHFFFAOYSA-N,CZOVGLXIEJLQCK,O=C1CCCC(O)=C1C=Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.94516521692276,2.468409547873307e-05,0.0113433692604303,0.0
CZQHHVNHHHRRDU-UHFFFAOYSA-N,CZQHHVNHHHRRDU,O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,geom_drugs,True,batch5,0.676061749458313,0.0433359928429126,0.0468145422637462,0.6990861892700195
CZQYJAVKKZOKOE-UHFFFAOYSA-N,CZQYJAVKKZOKOE,N#CC1=C(N)Oc2cc3ccccc3cc2C1c1cccs1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DAHAYQVNPKBZCM-UHFFFAOYSA-N,DAHAYQVNPKBZCM,Cn1cccc1CNCCc1ccccc1F,geom_drugs,True,batch5,1.0,0.0818851068615913,0.1306162029504776,0.8910439610481262
DAIHXTLDGNWBLM-WQLSENKSSA-N,DAIHXTLDGNWBLM,COc1cccc2c1OC1(C)CC2/C(=C(\C)O)C(=O)N1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.416273832321167
DAPGCIMZLXQLQD-UHFFFAOYSA-N,DAPGCIMZLXQLQD,Cc1cccc(NS(=O)C23CC4CC(CC(C4)C2)C3)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7468511462211609
DAQORUWIEXJXFU-UHFFFAOYSA-N,DAQORUWIEXJXFU,O=C(NCc1cccnc1)Nc1ccccc1,geom_drugs,True,batch5,0.8454599976539612,0.0397977977991104,0.0420024916529655,0.3241274952888489
DASFDTYINDCTLX-UHFFFAOYSA-N,DASFDTYINDCTLX,Cc1c(NC(=O)Oc2ccccc2)sc(=S)n1C,geom_drugs,True,batch5,0.598231315612793,0.0110573377460241,0.0470166280865669,0.2562057673931122
DBKGQNIJZACCGX-UHFFFAOYSA-N,DBKGQNIJZACCGX,N#Cc1cccc(C#N)c1Oc1ccc(N)cc1,geom_drugs,True,batch5,0.9889147877693176,0.0,0.0,0.5699309706687927
DBTMNROQPRCLJP-UHFFFAOYSA-N,DBTMNROQPRCLJP,Cc1cccc(N2CCN(Cc3ccoc3)CC2)c1C,geom_drugs,True,batch5,1.0,0.0645093396306037,0.1437320113182068,0.3559801578521728
DBZRADSJXUDDIZ-UHFFFAOYSA-N,DBZRADSJXUDDIZ,CCCn1c(=O)c2c(c3ccccc31)OC(C)C(=O)N2,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.6531791687011719
DCHJBOSLQRMIFB-SDQBBNPISA-N,DCHJBOSLQRMIFB,Cc1ccccc1/C=N\NC(=O)c1csnn1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.211128368973732
DCOPUUMXTXDBNB-UHFFFAOYSA-N,DCOPUUMXTXDBNB,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,geom_drugs,True,batch5,0.8949297666549683,0.0,0.0,0.303432822227478
DCSYNYJKSKMQAK-UHFFFAOYSA-N,DCSYNYJKSKMQAK,COC(=O)c1c(NC(=O)C(C)(C)C)csc1C,geom_drugs,True,batch5,0.6938678622245789,0.035524696111679,0.0439544320106506,0.342616856098175
DCXOGDFXYWSZPU-GORDUTHDSA-N,DCXOGDFXYWSZPU,COc1ccc(/C=C/C2=NNC(=O)CC2)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.6955212950706482
DDHBUSGSZZMBFV-UHFFFAOYSA-N,DDHBUSGSZZMBFV,CNC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.0
DDNCQMVWWZOMLN-UHFFFAOYSA-N,DDNCQMVWWZOMLN,CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,geom_drugs,True,batch5,0.5463443398475647,0.0071324226446449,0.0733617842197418,0.5219796299934387
DDOHBLJYJCOEHB-UHFFFAOYSA-N,DDOHBLJYJCOEHB,CSc1cccc(NS(=O)(=O)c2cccs2)c1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.3816182315349579
DDQPDIJRUXOLGW-UHFFFAOYSA-N,DDQPDIJRUXOLGW,NC(=O)NOCc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,0.8320979475975037,0.0255466885864734,0.0269924439489841,0.6651288866996765
DDVCADSEIQHMPX-UHFFFAOYSA-N,DDVCADSEIQHMPX,c1ccc2c(c1)nc1n2C2(N3CCOCC3)CCCC2C1N1CCOCC1,geom_drugs,True,batch5,0.6201061010360718,0.0437263175845146,0.1663084179162979,0.0128260822966694
DDWSMYWTXCCWEV-UHFFFAOYSA-N,DDWSMYWTXCCWEV,O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.2821787297725677
DECNLPJMMKBZSJ-UHFFFAOYSA-N,DECNLPJMMKBZSJ,CC1CN(C(=S)Nc2ccc(Br)cc2Cl)CC(C)O1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DEGKDJCCWJESHX-UHFFFAOYSA-N,DEGKDJCCWJESHX,CC(C)C(=O)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch5,0.6022999882698059,0.0,0.0,0.4698594808578491
DEHQCGGEUWEXPC-UHFFFAOYSA-N,DEHQCGGEUWEXPC,COc1cccc(N2C(=O)c3cccnc3C2O)c1,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.3783242404460907
DEJAANIXKYEQND-UHFFFAOYSA-N,DEJAANIXKYEQND,CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,geom_drugs,True,batch5,1.0,0.0120460446923971,0.0297922901809215,0.0
DEKARAJCSHYCLR-UHFFFAOYSA-O,DEKARAJCSHYCLR,CCCCCCN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch5,0.927359104156494,0.0039917840622365,0.0504957772791385,0.2874474227428436
DEKOYSAXLHNHNE-UHFFFAOYSA-N,DEKOYSAXLHNHNE,Cc1ccc2nc(-c3ccccn3)c(NC3CCCC3)n2c1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.362058162689209
DEQFNEZUYTWTQI-UHFFFAOYSA-N,DEQFNEZUYTWTQI,O=C(Nc1ccc(Cl)cc1)OCc1cncs1,geom_drugs,True,batch5,0.7935730814933777,0.0356749556958675,0.0450978130102157,0.965626895427704
DEUWVTFEPJMMOH-UHFFFAOYSA-O,DEUWVTFEPJMMOH,Cc1ccc([NH2+]C2=NCC(=O)N2C2CCCC2)cc1C,geom_drugs,True,batch5,0.8973469734191895,0.0110840275883674,0.0470168888568878,0.2862685322761535
DEXFJISESMYBQT-UHFFFAOYSA-N,DEXFJISESMYBQT,CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCC1,geom_drugs,True,batch5,1.0,0.0250188000500202,0.0433914996683597,0.5137205123901367
DFCUPGZELSRPSK-UHFFFAOYSA-N,DFCUPGZELSRPSK,Cc1cccc(NNC(=O)c2c(F)cccc2Cl)c1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.1909021437168121
DFJOEJYJCUNXCN-UHFFFAOYSA-N,DFJOEJYJCUNXCN,COCCCn1c(=S)[nH]c2ncccc2c1=O,geom_drugs,True,batch5,0.8235852122306824,0.0,0.0,0.2889270782470703
DFJZPYUMIBIDLO-UHFFFAOYSA-N,DFJZPYUMIBIDLO,O=C(NC1CCCCCCC1)C1=COCCO1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4329523742198944
DFOQJQLRPKSGPU-UHFFFAOYSA-N,DFOQJQLRPKSGPU,O=C(Nc1ccsc1C(=O)O)c1ccccc1Cl,geom_drugs,True,batch5,0.5682191252708435,0.0,0.0,0.3270171284675598
DFUBOYORKWLDQL-UHFFFAOYSA-N,DFUBOYORKWLDQL,O=C(CCCc1ccccc1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch5,1.0,0.0068686129525303,0.0114902816712856,0.4126490652561188
DFVBOFWGIVJVMO-UHFFFAOYSA-N,DFVBOFWGIVJVMO,O=c1cc(C(F)(F)F)nc(SCc2cccc3ccccc23)[nH]1,geom_drugs,True,batch5,1.0,0.0003006966144312,0.0113939018920063,0.0741619169712066
DFZSQLCXLYAYBQ-UHFFFAOYSA-N,DFZSQLCXLYAYBQ,CC(C)c1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3175873160362243
DGCNMUSIEFYJII-UHFFFAOYSA-N,DGCNMUSIEFYJII,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)C1CC1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.3666581213474273
DGCVDIUTLQKERM-UHFFFAOYSA-N,DGCVDIUTLQKERM,CCC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch5,0.7279486656188965,0.0,0.0,0.1970969587564468
DGFSMNFGFNJQLZ-UHFFFAOYSA-N,DGFSMNFGFNJQLZ,O=C(NC(CO)c1ccccc1)c1ccco1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.6299468874931335
DGJRSYWYEPBYLT-UHFFFAOYSA-N,DGJRSYWYEPBYLT,Cc1cc(C)nc(NC(=O)c2cccc(Br)c2)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4238407015800476
DGNXUZXQVCKITP-UHFFFAOYSA-N,DGNXUZXQVCKITP,CCOc1cc(C(=S)N2CCOCC2)ccc1O,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.3458828926086426
DGSODGBDPBLAJX-PCKAHOCUSA-N,DGSODGBDPBLAJX,CC1CCC(CN2C(Nc3ccccc3)=NC[C@@H]2C)CC1,geom_drugs,True,batch5,0.8454599976539612,0.0412622429430484,0.0446208640933036,0.4248522520065307
DHFLYUQFYGRMEU-UHFFFAOYSA-N,DHFLYUQFYGRMEU,O=C(Nc1ccc2ccccc2n1)C1CCCCC1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.3379190564155578
DHFUDAITYRORMK-UHFFFAOYSA-N,DHFUDAITYRORMK,COc1ccc(Cl)cc1NC(=S)Nc1cccnc1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.0835194587707519
DHJODGLSYSYFJH-UHFFFAOYSA-N,DHJODGLSYSYFJH,Cn1c(=O)cc(Nc2ccc(Cl)cc2)[nH]c1=O,geom_drugs,True,batch5,0.6460495591163635,0.0195014867931604,0.0430584028363227,0.0
DHVPYLORVFNGLD-UHFFFAOYSA-O,DHVPYLORVFNGLD,COc1ccc(C(=O)C[NH+]2CCCCC2)cc1,geom_drugs,True,batch5,1.0,0.0995355322957038,0.1220050081610679,0.7794117331504822
DHYKDYBDRRFVTB-UHFFFAOYSA-N,DHYKDYBDRRFVTB,Cc1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl,geom_drugs,True,batch5,0.753892183303833,0.0,0.0,0.371059238910675
DHZDHCLODWQBAN-UHFFFAOYSA-N,DHZDHCLODWQBAN,Fc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,geom_drugs,True,batch5,0.8442438840866089,0.0,0.0,0.2188239097595214
DICAYZFMBBPZJR-UHFFFAOYSA-N,DICAYZFMBBPZJR,Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2999022305011749
DIFFWUHWSWEJNE-UHFFFAOYSA-O,DIFFWUHWSWEJNE,O=C(O)CC[NH+]1CCc2ccccc2C1c1cccs1,geom_drugs,True,batch5,0.8454599976539612,0.0314435139298439,0.1214947625994682,0.3236660659313202
DIHAKGUAKQKSFY-UHFFFAOYSA-N,DIHAKGUAKQKSFY,CCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,geom_drugs,True,batch5,0.5244695544242859,0.0002303555374965,0.0089074131101369,0.0132719725370407
DILDHNKDVHLEQB-XSSYPUMDSA-N,DILDHNKDVHLEQB,C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,geom_drugs,True,batch5,1.0,0.0,0.0,0.6437106132507324
DIPCYLQEDALBEG-UHFFFAOYSA-N,DIPCYLQEDALBEG,O=C1C(=O)N(CNc2cccnc2)c2ccccc21,geom_drugs,True,batch5,0.9929835200309752,0.0192015822976827,0.0519746541976928,0.2402537912130355
DIQAXSYTRUBCEE-UHFFFAOYSA-N,DIQAXSYTRUBCEE,Cc1c(Br)cc(C(=O)NC2CCCCC2)c(C)c1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DIUAGXZMXOWTRE-GDNBJRDFSA-N,DIUAGXZMXOWTRE,C/C(=N/NC(=O)c1ccc(C)s1)c1ccncc1,geom_drugs,True,batch5,0.598231315612793,0.0,0.0,0.0
DIWRORZWFLOCLC-UHFFFAOYSA-N,DIWRORZWFLOCLC,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,geom_drugs,True,batch5,0.6339035630226135,0.0,0.0,0.2947151660919189
DJFDFIABNOVDIR-UHFFFAOYSA-N,DJFDFIABNOVDIR,S=C(NCC1CCCO1)N1CCc2ccccc2C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DJMWKSLIGHVDNN-UHFFFAOYSA-N,DJMWKSLIGHVDNN,O=C(Nc1ccccc1O)c1csc2c1CCCC2,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.0
DJRADRLIZYMDOV-UHFFFAOYSA-N,DJRADRLIZYMDOV,CC1=C(C#N)C(c2ccccc2O)C(C#N)=C(C)N1,geom_drugs,True,batch5,0.520400881767273,0.0,0.0,0.6589734554290771
DJUWNDMSGRXOAG-UHFFFAOYSA-N,DJUWNDMSGRXOAG,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCO,geom_drugs,True,batch5,1.0,0.0,0.0,0.4735175967216491
DJYHGUIYAHULGG-UHFFFAOYSA-N,DJYHGUIYAHULGG,O=[N+]([O-])c1ccc(Cl)c(CN2CCCCCC2)c1,geom_drugs,True,batch5,1.0,0.0398795194923877,0.0852719843387603,0.0
DJYHLELREBFTGY-UHFFFAOYSA-N,DJYHLELREBFTGY,CC1(C)Cc2c(c(N3CCCC3)[nH]c(=S)c2C#N)CO1,geom_drugs,True,batch5,0.7757669687271118,0.0,0.0,0.2718713581562042
DKKYUXYUADHFGE-UHFFFAOYSA-N,DKKYUXYUADHFGE,CCc1ccc(CNc2ccc(O)cc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5248862504959106
DKZKNEZEUIHBKX-UHFFFAOYSA-N,DKZKNEZEUIHBKX,COC(CCN(C)C)(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.8973469734191895,0.0059738741256296,0.1302681714296341,0.0381949506700038
DKZUEYHWYOTTFY-UHFFFAOYSA-N,DKZUEYHWYOTTFY,O=C(NCCc1cccc(Cl)c1)c1cccnc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DLJSKNGWXBCOQL-GZTJUZNOSA-N,DLJSKNGWXBCOQL,CC/C(C)=N/N1C(=O)c2ccccc2NC1(C)CC,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DLOHWMLYAYFFKK-UVTDQMKNSA-N,DLOHWMLYAYFFKK,O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)cc1,geom_drugs,True,batch5,0.86733478307724,0.0395283699035644,0.0474794991314411,0.687620997428894
DLQZVKNZVDCCIV-UHFFFAOYSA-N,DLQZVKNZVDCCIV,Cc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6098849177360535
DMCKUGBJTXBBEM-UHFFFAOYSA-N,DMCKUGBJTXBBEM,O=C(NCc1ccccc1)c1ccc(Br)cc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DMFAZPNFWBCACP-UHFFFAOYSA-O,DMFAZPNFWBCACP,C=CCOc1ccc(Br)cc1C[NH2+]C(C)(C)C,geom_drugs,True,batch5,0.8009147047996521,0.098323717713356,0.1190391108393669,0.5921725034713745
DMGLLAVFSIJVKS-UHFFFAOYSA-N,DMGLLAVFSIJVKS,O=C(NCc1cccs1)c1cc2c(s1)CCCC2,geom_drugs,True,batch5,0.9151530861854552,0.0,0.0,0.4440982937812805
DMNOHUCRAOCAAX-UHFFFAOYSA-N,DMNOHUCRAOCAAX,CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O,geom_drugs,True,batch5,0.7968460321426392,0.0,0.0,0.7914579510688782
DMNSGHHYFFIIPO-UHFFFAOYSA-N,DMNSGHHYFFIIPO,O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.212000161409378
DMSDDYHDYGGGDK-UHFFFAOYSA-N,DMSDDYHDYGGGDK,O=C(CCn1cccc1)NC1CCCc2ccccc21,geom_drugs,True,batch5,0.7238799929618835,0.0,0.0,0.3870482444763183
DNEQFAQGANIVQL-UHFFFAOYSA-N,DNEQFAQGANIVQL,O=S(=O)(Cc1ccccc1)Nc1cccc(Br)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3402513265609741
DNLFRBLYHZRVSY-UHFFFAOYSA-O,DNLFRBLYHZRVSY,c1ccc(Cn2nnnc2C[NH+]2CCCC2)cc1,geom_drugs,True,batch5,1.0,0.1313376128673553,0.1352215111255645,0.4676719605922699
DNRSNRAJLOLILI-RQZCQDPDSA-N,DNRSNRAJLOLILI,O=C(N/N=C/c1ccccc1Cl)c1ccc(F)cc1,geom_drugs,True,batch5,0.9548940062522888,0.0,0.0,0.1646679043769836
DNUIWUTXGKSBEY-UHFFFAOYSA-N,DNUIWUTXGKSBEY,Cc1ccc(C(C)NC(=O)Cc2cccs2)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.2042867839336395
DOCALGAWDLALGI-UHFFFAOYSA-N,DOCALGAWDLALGI,Cc1cc(C)cc(NC(=O)CCN2CCCC2)c1,geom_drugs,True,batch5,1.0,0.098791018128395,0.1334127783775329,0.4438437521457672
DOCULXUTTBJQHV-OLZOCXBDSA-N,DOCULXUTTBJQHV,COc1ccccc1-c1n[nH]c2c1[C@H](C)CC[C@H]2C(C)C,geom_drugs,True,batch5,1.0,0.0,0.0,0.0324320159852504
DOEUHYAIQRIZIY-UHFFFAOYSA-N,DOEUHYAIQRIZIY,COc1ccc(C(=O)Nc2cccc(C)c2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3718712925910949
DOJIPVBZQZECLY-UHFFFAOYSA-N,DOJIPVBZQZECLY,COc1ccc(CNC(=O)c2ccc[nH]2)cc1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.8905666470527649
DOOBXNPTUKTSNY-UHFFFAOYSA-N,DOOBXNPTUKTSNY,Clc1nc(CN2CCCCC2)nc2sc3c(c12)CCC3,geom_drugs,True,batch5,1.0,0.1234461143612861,0.1372740417718887,0.8491834998130798
DOUQJBPSTIKRPH-UHFFFAOYSA-O,DOUQJBPSTIKRPH,CN1CC[NH+](CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,geom_drugs,True,batch5,1.0,0.0319211594760417,0.0650786757469177,0.2653239071369171
DPAXTKOTKRCOSA-UHFFFAOYSA-N,DPAXTKOTKRCOSA,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)c(C)c1,geom_drugs,True,batch5,0.9970521926879884,0.0125712761655449,0.0424678847193717,0.5832943916320801
DPIBMWYRWSEAMJ-UHFFFAOYSA-N,DPIBMWYRWSEAMJ,CC1(C)Cc2nc3[nH]c(=S)[nH]c(=O)c3cc2CO1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3863935172557831
DPLSPECGBKTIFT-UHFFFAOYSA-N,DPLSPECGBKTIFT,CC(C)(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2965578734874725
DPPJBSCBFUJDEM-UHFFFAOYSA-N,DPPJBSCBFUJDEM,Cc1cc(C(=O)O)ccc1-c1ccc(CO)o1,geom_drugs,True,batch5,1.0,0.0,0.0,0.9074296355247498
DPRSNEFBULLPSI-UHFFFAOYSA-N,DPRSNEFBULLPSI,CSc1ccccc1C(=O)NCc1ccc(F)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DPYFTYOPWZKDGY-UHFFFAOYSA-N,DPYFTYOPWZKDGY,Cc1nn(CC(O)c2ccccc2)c(C)c1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.0850713700056076
DPZQLEIJXOSUPC-UHFFFAOYSA-N,DPZQLEIJXOSUPC,CCc1ccc(NC(=O)c2cc(Br)ccc2Br)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5571815371513367
DQAGVSGTKVEBBB-UHFFFAOYSA-N,DQAGVSGTKVEBBB,Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.6188985705375671
DQDLEPZVHJFUCX-UHFFFAOYSA-N,DQDLEPZVHJFUCX,CN1CC(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C1,geom_drugs,True,batch5,1.0,0.0051842629909515,0.1444902867078781,0.2576114535331726
DQGFCLJXYFXXIJ-LFIBNONCSA-N,DQGFCLJXYFXXIJ,CC(C)=C/C(C)=N/Nc1nncc2ccccc12,geom_drugs,True,batch5,0.8754721879959106,0.0,0.0,0.0
DQNRVEZJSBSRLK-UHFFFAOYSA-N,DQNRVEZJSBSRLK,CCC(=O)NNc1nc2c(C)c(C)ccc2s1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.5653552412986755
DQOBDGVFOTUKIN-UHFFFAOYSA-N,DQOBDGVFOTUKIN,Cc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1,geom_drugs,True,batch5,1.0,0.0801344960927963,0.1372845768928527,0.655340850353241
DQRGXWAATLFBGK-UHFFFAOYSA-N,DQRGXWAATLFBGK,Cc1cc(C)c(OCCN2CCOCC2)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0356659926474094,0.0977784693241119,0.0
DQUHFQVVRNLLMI-UHFFFAOYSA-O,DQUHFQVVRNLLMI,CC(C)C(O)(C#CC[NH+]1CCCCCC1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0461156964302063,0.1359598636627197,0.1248518675565719
DQXFXINBEJSCIO-UHFFFAOYSA-N,DQXFXINBEJSCIO,Cc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2693638801574707
DRARVYPKQUOSGQ-UHFFFAOYSA-N,DRARVYPKQUOSGQ,CCC(C(=O)Nc1ncc(C)s1)c1ccccc1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.1611286401748657
DRBLFYFYWKRWMI-UHFFFAOYSA-N,DRBLFYFYWKRWMI,O=C(CC(O)(c1ccccc1)C(F)(F)F)c1cccs1,geom_drugs,True,batch5,0.8195165395736694,0.0001463132211938,0.0107117481529712,0.0
DRIZRWVQBHJRBS-UHFFFAOYSA-N,DRIZRWVQBHJRBS,CCC(=O)N1CCN=C1SCc1c(F)cccc1Cl,geom_drugs,True,batch5,0.9318031668663024,0.054295863956213,0.0904348045587539,0.3565908372402191
DRJQGLYGSGWNGM-UHFFFAOYSA-N,DRJQGLYGSGWNGM,COC(C(=O)Nc1ccc(F)cc1F)c1ccccc1,geom_drugs,True,batch5,0.8211530447006226,0.0,0.0,0.2779573798179626
DRLFMBDRBRZALE-UHFFFAOYSA-N,DRLFMBDRBRZALE,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.0
DROHQLCMPSMWJO-UHFFFAOYSA-N,DROHQLCMPSMWJO,CCC(NC(=O)c1ccccc1Br)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DRSNFAFVEONFKF-UHFFFAOYSA-N,DRSNFAFVEONFKF,O=C(NCc1ccccn1)Nc1cccc(F)c1,geom_drugs,True,batch5,0.8454599976539612,0.0196011457592248,0.0418392494320869,0.0
DRWWOCGXFKOVAK-UHFFFAOYSA-N,DRWWOCGXFKOVAK,CC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch5,0.6817218661308289,0.0408150926232337,0.168188527226448,0.0
DSMRJWBOXYJVMG-UHFFFAOYSA-N,DSMRJWBOXYJVMG,CNC(=S)N(Cc1ccccc1)Cc1cccnc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.2059854567050933
DSNALRHFGMSUTF-UHFFFAOYSA-N,DSNALRHFGMSUTF,CNC(=O)NC(=O)C(C)Oc1ccccc1F,geom_drugs,True,batch5,0.9220743179321288,0.0072620213031768,0.0440275408327579,0.3311183750629425
DSPDMFWCZQPGPI-FRKPEAEDSA-N,DSPDMFWCZQPGPI,Clc1nccnc1N/N=C/c1ccc(Br)cc1,geom_drugs,True,batch5,0.8811323046684265,0.0,0.0,0.0
DSWJOWOVBFHHFA-UHFFFAOYSA-N,DSWJOWOVBFHHFA,Fc1ccc(NC(=S)N2CCn3cccc3C2c2cccnc2)cc1,geom_drugs,True,batch5,0.6707769632339478,0.0,0.0,0.1130020022392273
DTLUKEHVTWNAGE-UHFFFAOYSA-N,DTLUKEHVTWNAGE,O=C(O)c1cn(C2CCCCC2)c2ccccc2c1=O,geom_drugs,True,batch5,0.927359104156494,0.0003733217017725,0.04611536860466,0.1970599293708801
DTRRZHTVQFSZCW-UHFFFAOYSA-N,DTRRZHTVQFSZCW,COc1cccc(NC(=S)NCc2cccs2)c1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.0
DTSDGDODMBNKDW-UHFFFAOYSA-N,DTSDGDODMBNKDW,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.1799650639295578
DTUJMBUAXAIRJY-UHFFFAOYSA-N,DTUJMBUAXAIRJY,Cc1cc(NC(=S)Nc2cccnc2)ccc1Br,geom_drugs,True,batch5,0.8487329483032227,0.0,0.0,0.209086075425148
DUEUGUALDSETON-UHFFFAOYSA-N,DUEUGUALDSETON,Cc1ccc(Cl)cc1NC(=S)NCc1cccn1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.3603441715240478
DUFZLDQMWSIWOF-UHFFFAOYSA-N,DUFZLDQMWSIWOF,O=S(=O)(c1ccc(F)cc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,geom_drugs,True,batch5,0.5970152020454407,5.817804549224093e-07,0.0112535897642374,0.0
DUIZBZJEUSQOSX-UHFFFAOYSA-N,DUIZBZJEUSQOSX,CC(NC(=O)c1ccc(F)cc1Cl)C1CC2CCC1C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.2512107193470001
DUSIRDNEFPXFKH-UHFFFAOYSA-N,DUSIRDNEFPXFKH,COc1ccc(NC(=O)N2CCOCC2)cc1,geom_drugs,True,batch5,1.0,0.0160538200289011,0.0435765199363231,0.1135875806212425
DVFCDDKDRROKJV-UHFFFAOYSA-O,DVFCDDKDRROKJV,COc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DVJAEPFHYULBAP-UHFFFAOYSA-N,DVJAEPFHYULBAP,CC1CC(C)CN(C(=O)c2ccc3nc[nH]c3c2)C1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.0
DVVSWCJQIZPQLE-UHFFFAOYSA-N,DVVSWCJQIZPQLE,CCCNC(=O)c1cc2c3ccccc3n(C)c2s1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.0
DWGYWSRWBNSTPT-UHFFFAOYSA-N,DWGYWSRWBNSTPT,CCC1(C)Cc2c(sc3nc(SC)[nH]c(=S)c23)CO1,geom_drugs,True,batch5,0.9014156460762024,0.0,0.0,0.7562456727027893
DWHTYTGXVLVPIQ-UHFFFAOYSA-N,DWHTYTGXVLVPIQ,CC(NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3202763795852661
DWUPYGAIDWSHBO-UHFFFAOYSA-N,DWUPYGAIDWSHBO,O=[N+]([O-])c1ccc(Cl)c(CN2CCSCC2)c1,geom_drugs,True,batch5,0.6719930768013,0.1196694746613502,0.129313051700592,0.8075224161148071
DWXIAYSUYCJQSF-UHFFFAOYSA-N,DWXIAYSUYCJQSF,Cc1ccc(C#CC[N+](C)(C)CC#Cc2ccccc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4628665745258331
DXAIMXMFLYCVIN-UHFFFAOYSA-N,DXAIMXMFLYCVIN,CC1CCN(Cc2nc(Cl)c3c4c(sc3n2)CCC4)CC1,geom_drugs,True,batch5,1.0,0.1115665584802627,0.1274485737085342,0.5591608881950378
DXIGZJOOCQGMCY-UHFFFAOYSA-N,DXIGZJOOCQGMCY,CC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7441198825836182
DXJVPZQRDUMVJJ-UHFFFAOYSA-N,DXJVPZQRDUMVJJ,Cc1cc(C)c(S(=O)(=O)c2ccccc2F)c(=O)[nH]1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2548847496509552
DXLHHWULCGOGII-UHFFFAOYSA-N,DXLHHWULCGOGII,COC(=O)c1cc(-c2cccc(OC)c2)n[nH]1,geom_drugs,True,batch5,0.94516521692276,0.0151783302426338,0.0468846410512924,0.7819482684135437
DXMOCWRWXPCGHL-UHFFFAOYSA-N,DXMOCWRWXPCGHL,Cc1cccc(C)c1NC(=S)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.535006582736969
DXSCFHVBRXSUCM-UHFFFAOYSA-N,DXSCFHVBRXSUCM,O=C(CC(=O)c1c(F)cccc1Cl)c1ccccc1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DXTABBBRFJTLOY-UHFFFAOYSA-N,DXTABBBRFJTLOY,Cc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.4190370440483093
DXWLEKOGQNOELF-UHFFFAOYSA-N,DXWLEKOGQNOELF,Cc1ccccc1N=CC=C1OC(C)(C)C(C)(C)O1,geom_drugs,True,batch5,1.0,0.0095016164705157,0.116982489824295,0.0
DYFYZGAIKLZWSA-UHFFFAOYSA-N,DYFYZGAIKLZWSA,CC(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1,geom_drugs,True,batch5,0.4713665246963501,0.0012516109272837,0.0089163137599825,0.3261610269546509
DYJGYEDTUDSDDM-UHFFFAOYSA-N,DYJGYEDTUDSDDM,C=CCNC(=S)NN(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.0608730763196945
DYUBXIOBJIJGEB-UHFFFAOYSA-N,DYUBXIOBJIJGEB,CC(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.132000058889389
DZNSSVMORJLCSW-UHFFFAOYSA-N,DZNSSVMORJLCSW,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
DZSNJQUCTKIRGS-UHFFFAOYSA-N,DZSNJQUCTKIRGS,O=C(NC(=S)N1CCCCCC1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,0.9014156460762024,0.0,0.0,0.5897952318191528
DZUWPBLNZRJMJU-QOKNQOGYSA-N,DZUWPBLNZRJMJU,CN1C[C@@H]2C[C@@H](C3=Cc4cc(Cl)ccc4OC3)N3CCC[C@@]23C1=O,geom_drugs,True,batch5,1.0,0.0815290808677673,0.1314834356307983,0.4397095739841461
FAZQXBWAGRFSFP-UHFFFAOYSA-N,FAZQXBWAGRFSFP,Cc1cccc(NC(=S)N(C)Cc2cn(C)c3ccccc23)c1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.2865356206893921
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FBNGAGCTOBRTFJ-UHFFFAOYSA-N,FBNGAGCTOBRTFJ,CN(C)c1cccc(C(=O)Nc2cccc(F)c2)c1,geom_drugs,True,batch5,0.6707769632339478,0.0,0.0,0.1369870901107788
FBQVBLFJBLYVPZ-UHFFFAOYSA-N,FBQVBLFJBLYVPZ,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1Cl,geom_drugs,True,batch5,1.0,0.0163230355829,0.0428011491894722,0.2754203379154205
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FBXNQYLSNIRUQD-UHFFFAOYSA-N,FBXNQYLSNIRUQD,CC1(C)CC(C2N3CC4(C)CN2CC(C)(C3)C4=O)CCO1,geom_drugs,True,batch5,1.0,0.0243883598595857,0.1137828007340431,0.0
FCLMXEAPEVBCKQ-UHFFFAOYSA-O,FCLMXEAPEVBCKQ,OC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch5,1.0,0.1263996064662933,0.1527887731790542,0.9466411471366882
FCMYFDMCVMPKBP-UHFFFAOYSA-N,FCMYFDMCVMPKBP,Cc1[nH]nc2c1C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch5,1.0,0.0,0.0,0.7091825604438782
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FDLYLYRMFNHKGB-UHFFFAOYSA-N,FDLYLYRMFNHKGB,Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1,geom_drugs,True,batch5,1.0,0.0879966467618942,0.1432927846908569,0.9371258020401
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FEMRMDZVGXGBTC-UHFFFAOYSA-N,FEMRMDZVGXGBTC,CC(C)N1C(=O)CCC1C(=O)NC1CCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5928735136985779
FEPJEXLFDUWIAV-UHFFFAOYSA-N,FEPJEXLFDUWIAV,C=CCNC(=S)N1CCc2c([nH]c3ccccc23)C1C,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.8825832605361938
FEUKXAYBBVOZJE-UHFFFAOYSA-N,FEUKXAYBBVOZJE,NC(=O)NC(Cc1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.8714034557342529,0.0068257423117756,0.041967038065195,0.2857770323753357
FFGRYKWOECJZEZ-UHFFFAOYSA-N,FFGRYKWOECJZEZ,CC(C)NC(=S)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch5,0.6241747736930847,0.0,0.0,0.5825724601745605
FFUIRTDWHVKULK-UHFFFAOYSA-N,FFUIRTDWHVKULK,CC(C)NC(=O)COc1cccc2ccccc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.5699934959411621
FFZGJXPHJKGRRR-UHFFFAOYSA-N,FFZGJXPHJKGRRR,CNC(=O)c1cccn1-c1ccsc1C(=O)OC,geom_drugs,True,batch5,0.3728773891925812,0.0149410041049122,0.0473610982298851,0.6113853454589844
FGDWJASBDSWETK-CAOOACKPSA-N,FGDWJASBDSWETK,CC1CCCC(C)N1/N=C/c1cc(Br)c(O)c(Br)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5921207070350647
FGKIOURGWVDTQU-UHFFFAOYSA-N,FGKIOURGWVDTQU,Cc1cc(C)cc(NC(=O)c2cc(C)nn2C)c1,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.3970602750778198
FGMVXDLCOWYYQV-UHFFFAOYSA-N,FGMVXDLCOWYYQV,CCOc1ccccc1NC(=S)Nc1ccccc1F,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.3747427463531494
FGNLSGVUFMHDMX-UHFFFAOYSA-N,FGNLSGVUFMHDMX,COc1ccc(NC(=S)N2CCCC2)c(OC)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FGRSIROENMMPIB-UHFFFAOYSA-N,FGRSIROENMMPIB,Cc1cnc(NC(=O)CC(C)c2ccccc2)s1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.0
FGSGBQAQSPSRJK-UHFFFAOYSA-N,FGSGBQAQSPSRJK,S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1,geom_drugs,True,batch5,0.6201061010360718,0.0001877517352113,0.1024356186389923,0.1171521842479705
FGSYDLODIWBCNZ-UHFFFAOYSA-N,FGSYDLODIWBCNZ,C=CCn1c(=N)n(CC(=O)OC)c2ccccc21,geom_drugs,True,batch5,0.4985260963439941,0.0447715520858764,0.0453205592930316,0.4374189078807831
FGWXEXUSDQKKKR-UHFFFAOYSA-O,FGWXEXUSDQKKKR,O=C1CSC(c2ccccc2F)N1CC[NH+]1CCCCC1,geom_drugs,True,batch5,1.0,0.0473341606557369,0.0924353897571563,0.8377763032913208
FHGOJOCCKBAYLC-UHFFFAOYSA-N,FHGOJOCCKBAYLC,CC(C)(C)c1ccccc1OCCN1CCCC1,geom_drugs,True,batch5,1.0,0.0447065122425556,0.1453857421875,0.5793161988258362
FHHYJFDESFRWLW-UHFFFAOYSA-N,FHHYJFDESFRWLW,O=C(Cc1ccccc1Cl)NCc1cccnc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7902259230613708
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FHNPPLVMNBLNFV-UHFFFAOYSA-N,FHNPPLVMNBLNFV,CC12CCC(C(=O)Nc3c(Cl)cccc3Cl)(C(Br)C1=O)C2(C)C,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FHOZTGQNSUZCIN-UHFFFAOYSA-N,FHOZTGQNSUZCIN,CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FHYOYRGPXCHVBV-UHFFFAOYSA-N,FHYOYRGPXCHVBV,Cc1cc(O)ccc1NC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.179560050368309
FIBNRQLTJHSITF-UHFFFAOYSA-N,FIBNRQLTJHSITF,COc1ccc2nc(C)c(C(=O)NN)cc2c1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.7683292627334595
FICYWTWPXNYAFA-UHFFFAOYSA-N,FICYWTWPXNYAFA,CCc1nc(N)c(C#N)c(-c2cccnc2)c1C,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.4287489056587219
FINBYCRZTUVPHN-UHFFFAOYSA-N,FINBYCRZTUVPHN,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1,geom_drugs,True,batch5,1.0,0.1400750875473022,0.1415656358003616,0.866018533706665
FINJKUIRADDEAG-UHFFFAOYSA-N,FINJKUIRADDEAG,O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Br)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4976721405982971
FIQOSSLORKDEGE-UHFFFAOYSA-N,FIQOSSLORKDEGE,O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1,geom_drugs,True,batch5,0.7704821825027466,0.0,0.0,0.2975856065750122
FITXPAKMKGDVCE-UHFFFAOYSA-N,FITXPAKMKGDVCE,O=[N+]([O-])c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.0
FJBODCBBWLJUEK-UHFFFAOYSA-N,FJBODCBBWLJUEK,Cc1cccc(NS(=O)(=O)Cc2ccccc2)c1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.8934956192970276
FJCYFMUEKMQFSY-UHFFFAOYSA-N,FJCYFMUEKMQFSY,CC(C)(C)NNC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.7721186280250549,0.0021064332686364,0.0123360147699713,0.9892794489860536
FJDPPTOYQQGZCG-UHFFFAOYSA-N,FJDPPTOYQQGZCG,Cc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch5,0.7445386648178101,0.00118436710909,0.1803269982337951,0.1143953502178192
FJNMXQMHEIWMQI-UHFFFAOYSA-N,FJNMXQMHEIWMQI,COC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1,geom_drugs,True,batch5,0.9670400023460388,0.0263687837868928,0.0467819161713123,0.3335490822792053
FKFSBPSKNWSTQS-UHFFFAOYSA-N,FKFSBPSKNWSTQS,O=C(Nc1ccc2c(c1)CCC2)Nc1ccccc1F,geom_drugs,True,batch5,0.9711086750030518,0.0117836883291602,0.0431545451283454,0.1927519291639328
FKKSWBBZJQVWNP-OVCLIPMQSA-N,FKKSWBBZJQVWNP,O=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.8413913249969482,0.0,0.0,0.6870591044425964
FKKZRWUDFFVIEL-UHFFFAOYSA-N,FKKZRWUDFFVIEL,CC#CP(=O)(OCC)C(O)(c1ccccc1)C(F)(F)F,geom_drugs,True,batch5,0.424764335155487,0.00031685931026,0.0251483730971813,0.1410467475652694
FKRMGRMQSZAAGM-ALCCZGGFSA-N,FKRMGRMQSZAAGM,COc1cccc(/C=C2\NC(=O)NC2=O)c1O,geom_drugs,True,batch5,0.5682191252708435,0.0151554876938462,0.0431032553315162,0.129482239484787
FKRZWJJUNVFVGY-UHFFFAOYSA-N,FKRZWJJUNVFVGY,CC(C)Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1,geom_drugs,True,batch5,0.7676295638084412,0.0040567489340901,0.011459894478321,0.6504361629486084
FKZKVUKCZQXVJP-UHFFFAOYSA-N,FKZKVUKCZQXVJP,Cc1ccc(NC(=S)NCC2CCCO2)cc1C,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.7516979575157166
FKZYCTXVFQAFKU-UHFFFAOYSA-N,FKZYCTXVFQAFKU,Cc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1,geom_drugs,True,batch5,0.8227894902229309,0.0026022167876362,0.0084685534238815,0.1982616633176803
FLEGFEVJIZLSOK-UHFFFAOYSA-N,FLEGFEVJIZLSOK,CC(C)(C)c1ccc(S(=O)(=O)N2CCSC2)cc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.0
FLIMLUJSIMFQMX-UHFFFAOYSA-N,FLIMLUJSIMFQMX,O=C(CCc1ccccc1)Nc1ccc(F)cc1F,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.768415093421936
FLYHLXQMCFIHLI-UHFFFAOYSA-N,FLYHLXQMCFIHLI,Fc1ccccc1C1c2cccn2CCN1C(=S)Nc1ccc(Br)cc1,geom_drugs,True,batch5,0.7230842709541321,0.0,0.0,0.4467153549194336
FMDDPOAYCIIAPA-UHFFFAOYSA-N,FMDDPOAYCIIAPA,CCn1c2ccccc2c2cc(CC(N)=O)ccc21,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.8983293771743774
FMEVHXOEAIVOOJ-UHFFFAOYSA-N,FMEVHXOEAIVOOJ,CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(F)cc2)C2=C1c1ccccc1C2=O,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.5183930993080139
FMMHNMZYUSRVGE-UHFFFAOYSA-N,FMMHNMZYUSRVGE,CNCC(O)Cn1c2c(c3ccccc31)CCCC2,geom_drugs,True,batch5,0.4766512811183929,0.1079503744840622,0.1454400718212127,0.3533022403717041
FMMHNTSPPMOXDF-UHFFFAOYSA-N,FMMHNTSPPMOXDF,CSc1ccccc1NC(=O)CN1CCCCC1,geom_drugs,True,batch5,1.0,0.0307541601359844,0.0809807404875755,0.0
FMPUHOACZNJKHF-UHFFFAOYSA-N,FMPUHOACZNJKHF,CC1(C)Cc2c(sc3nc4n(c(=N)c23)CCCCC4)CO1,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.3624661862850189
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FNOYRQVLANXJJS-YRNVUSSQSA-N,FNOYRQVLANXJJS,Cc1ccc(S(=O)(=O)/C=C2\NC(=O)CS2)cc1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.0
FNRZELKPNZGJQM-UHFFFAOYSA-N,FNRZELKPNZGJQM,CNc1ccc(OC(F)F)cc1C(=O)c1ccccc1,geom_drugs,True,batch5,1.0,0.0032250750809907,0.0072116209194064,0.5761955380439758
FNUATPIDZQSFPD-UHFFFAOYSA-N,FNUATPIDZQSFPD,CCCCCc1nc2c(c3c1CCCC3)CCCC2,geom_drugs,True,batch5,0.927359104156494,0.0251685585826635,0.1319569945335388,0.0
FNUNALVHIOTNGO-UHFFFAOYSA-N,FNUNALVHIOTNGO,O=C(NNC(=S)Nc1ccccc1Cl)C1CC1,geom_drugs,True,batch5,0.7076653242111206,0.0,0.0,0.0
FODXHNGBBQDMQS-UHFFFAOYSA-N,FODXHNGBBQDMQS,O=S(=O)(NCc1ccccn1)c1ccc(Cl)s1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.3922263979911804
FOFKENPMWRYHAP-CXUHLZMHSA-N,FOFKENPMWRYHAP,O=C(N/N=C/c1cccnc1)c1ccccc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.4036550521850586
FOHUFBDYHGPCAD-UHFFFAOYSA-N,FOHUFBDYHGPCAD,COc1ccc2[nH]c(C)c(C(=O)CN(C)C)c2c1,geom_drugs,True,batch5,0.8454599976539612,0.0013680772390216,0.137255847454071,0.0
FOMQFECURSZKJQ-UHFFFAOYSA-N,FOMQFECURSZKJQ,CCC(NC(=O)c1ccncc1)c1ccccc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.2028455883264541
FOMSAFIEOXGYOB-UHFFFAOYSA-N,FOMSAFIEOXGYOB,CC(Oc1ccccc1)C(=O)Nc1ccccc1F,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.2187677323818206
FONFTLOPBJYBRD-UHFFFAOYSA-N,FONFTLOPBJYBRD,Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12,geom_drugs,True,batch5,0.6201061010360718,0.0,0.0,0.0905304625630378
FOOZFIIYPGXXRD-UHFFFAOYSA-N,FOOZFIIYPGXXRD,CC(NC(=O)c1ccc(Br)cc1Br)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FORYZRJOPJWUKM-UHFFFAOYSA-N,FORYZRJOPJWUKM,Cc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.9068251848220824
FOUVNULCBRKZIG-ZSOXZCCMSA-N,FOUVNULCBRKZIG,CC(C)NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FPFZNOUMXIDUMU-UHFFFAOYSA-N,FPFZNOUMXIDUMU,O=C(NC(=S)NCc1ccccc1)c1cccs1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.3193720281124115
FPNYAHZSKKLVFF-RVDMUPIBSA-N,FPNYAHZSKKLVFF,C/C(=N\NC(=O)C1CC1)c1ccc(C)c(C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FPQGRYUENBBEOH-UHFFFAOYSA-N,FPQGRYUENBBEOH,O=S(=O)(NCc1ccccc1)c1ccccc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.7889626026153564
FPSGWWDBEHGUOF-UHFFFAOYSA-N,FPSGWWDBEHGUOF,CC12CN3CCN(CC(C3)C1(O)CN1CCCCC1)C2,geom_drugs,True,batch5,1.0,0.081429123878479,0.0884157866239547,0.0
FPWXPXBDWQXIFV-UHFFFAOYSA-N,FPWXPXBDWQXIFV,Cc1ccnc(NS(=O)(=O)Cc2ccccc2)c1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.5640518069267273
FQDYPIVYGMFAGN-UHFFFAOYSA-N,FQDYPIVYGMFAGN,O=C(Nc1ccccc1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,0.9711086750030518,0.032192438840866,0.0439748503267765,0.3271444141864776
FQIMBGAHNJTRIQ-UHFFFAOYSA-N,FQIMBGAHNJTRIQ,CC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FQJKVWGRKBADFP-UHFFFAOYSA-N,FQJKVWGRKBADFP,COCC(=O)NC(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.5175529718399048
FQJZYDMXWOHAEP-UHFFFAOYSA-N,FQJZYDMXWOHAEP,N#Cc1c(NC(=O)c2ccccc2)sc2c1CCC2,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.3756445944309234
FQNMJUAIBRTCBS-UHFFFAOYSA-N,FQNMJUAIBRTCBS,Cc1onc(NC(=O)c2ccc(Cl)cc2Cl)c1Br,geom_drugs,True,batch5,0.7968460321426392,0.0,0.0,0.3726069629192352
FQQSCBSNIUVSOD-KEBDBYFISA-N,FQQSCBSNIUVSOD,CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12,geom_drugs,True,batch5,0.3250591158866882,0.0,0.0,0.7906457781791687
FQRAZNKOTFPXST-UHFFFAOYSA-N,FQRAZNKOTFPXST,Cc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.1673198938369751
FRLVMGSEMKKDGM-UHFFFAOYSA-N,FRLVMGSEMKKDGM,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C,geom_drugs,True,batch5,1.0,0.016225840896368,0.0722978040575981,0.3021926283836365
FRTGFTDPOVXTHJ-UHFFFAOYSA-N,FRTGFTDPOVXTHJ,CCCCNC(c1ccccc1)c1ccncc1,geom_drugs,True,batch5,0.8454599976539612,0.0303392186760902,0.1285981833934784,0.0
FRTLAQPYRXAGJC-UHFFFAOYSA-N,FRTLAQPYRXAGJC,Cc1cc(C)c2oc(=O)cc(CN3CCC(C)CC3)c2c1,geom_drugs,True,batch5,1.0,0.0107375252991914,0.0879406929016113,0.0
FSGKTMSFRDAVPK-UHFFFAOYSA-N,FSGKTMSFRDAVPK,O=C(Nc1ccc(F)c(Cl)c1)Nc1cnccn1,geom_drugs,True,batch5,0.6201061010360718,0.0207596756517887,0.0434376075863838,0.0
FSKFPVLPFLJRQB-UHFFFAOYSA-O,FSKFPVLPFLJRQB,Cc1ccc(C(=O)C(C)C[NH+]2CCCCC2)cc1,geom_drugs,True,batch5,1.0,0.0926547348499298,0.0926689729094505,0.6088644862174988
FSVDGFBFHIAZHT-UHFFFAOYSA-N,FSVDGFBFHIAZHT,CCOc1cccc(C(=O)Nc2nccs2)c1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.3129707276821136
FSVYVDGKEZJLBL-UHFFFAOYSA-N,FSVYVDGKEZJLBL,CC(C)(C)NC(=O)C12CCC(C)(c3nc4ccccc4nc31)C2(C)C,geom_drugs,True,batch5,0.8413913249969482,0.0,0.0,0.2112105786800384
FSYBQTRDRIPYDV-UHFFFAOYSA-N,FSYBQTRDRIPYDV,COc1cc(Br)cc(CN2CCN(C)CC2)c1O,geom_drugs,True,batch5,1.0,0.0261546447873115,0.1163879483938217,0.9053145051002502
FTANTFDDWBMRRV-PTNGSMBKSA-N,FTANTFDDWBMRRV,O=C1N(O)C2(C=CCCC2)/C(=N\O)C12CCCCC2,geom_drugs,True,batch5,1.0,0.0465499050915241,0.1805023252964019,0.4291872084140777
FTRQKNOKNVOAOI-UHFFFAOYSA-N,FTRQKNOKNVOAOI,OC1(c2ccccc2)ON=C(c2ccccc2)C1(Cl)Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.324735552072525
FTYKJOBQOANJJP-UHFFFAOYSA-N,FTYKJOBQOANJJP,Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C)(C4)C2)C3)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5135626792907715
FTZLTODDAJZVQA-OQLLNIDSSA-N,FTZLTODDAJZVQA,O=C(N/N=C/c1ccncc1)c1ccccn1,geom_drugs,True,batch5,0.7676295638084412,0.0,0.0,0.0
FUDWFUXZKISFAT-UHFFFAOYSA-N,FUDWFUXZKISFAT,CNc1nc(-c2c(C)n(C)c3ccc(OC)cc23)cs1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.7933680415153503
FURUXTVZLHCCNA-AWEZNQCLSA-N,FURUXTVZLHCCNA,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.2833883166313171
FVHSLMNLIWDGMY-OQLLNIDSSA-N,FVHSLMNLIWDGMY,Cc1ccccc1/C=N/NC(=O)c1sccc1C,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.1199003681540489
FVLVBRMZBPQASS-UHFFFAOYSA-O,FVLVBRMZBPQASS,OC1(c2ccc(F)cc2)CC[NH+](Cc2ccccc2)C1,geom_drugs,True,batch5,1.0,0.0600151680409908,0.1258129626512527,0.0
FVMBEUCSCSCUMW-UHFFFAOYSA-N,FVMBEUCSCSCUMW,Cc1cc(C(=O)NC2CCCc3ccccc32)no1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.0
FVQSLGOIPCCJHC-UHFFFAOYSA-N,FVQSLGOIPCCJHC,CCN1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1,geom_drugs,True,batch5,0.7976417541503906,0.000141030352097,0.1262055486440658,0.0
FVRKLALAZRHZRQ-UHFFFAOYSA-N,FVRKLALAZRHZRQ,COc1ccccc1CNC(=O)c1ccc(C)s1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FVTWMXVJTAFAHK-UHFFFAOYSA-N,FVTWMXVJTAFAHK,CC1(C)Cc2cccc(C(=O)Nc3ccc(Cl)cc3)c2O1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FWAZOGDKPFJPQR-UHFFFAOYSA-N,FWAZOGDKPFJPQR,Cc1cc(C)c(NC(=O)C2CSCCS2)c(C)c1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.3700538575649261
FWBVMTUDRYGOIM-UHFFFAOYSA-N,FWBVMTUDRYGOIM,N#CC1=C(N)N(c2ccc(F)cc2F)C2=C(CCCC2)C1(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,0.6476860642433167,3.4185577533207834e-06,0.0124295596033334,0.2186708301305771
FXPVOLWQNNGFHA-UHFFFAOYSA-N,FXPVOLWQNNGFHA,CCOC(=O)c1c(N)sc(-c2ccccc2)c1C,geom_drugs,True,batch5,1.0,0.0367077402770519,0.0463781170547008,0.7950239181518555
FXQNEUQLMCWHIT-OBGWFSINSA-N,FXQNEUQLMCWHIT,O=C(N/N=C1\CCc2ccccc21)c1ccccc1Cl,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.3677110970020294
FXTWMGAPFQYDAE-UHFFFAOYSA-N,FXTWMGAPFQYDAE,CN1C(=S)NC(C)(C)CC1(C)c1ccc(O)cc1O,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.3012823462486267
FXVDCWQZFVBITB-UHFFFAOYSA-N,FXVDCWQZFVBITB,O=C(CSc1ccc(Cl)cc1)Nn1cnnc1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.7295393943786621
FXYWYEZRXJAUKN-UHFFFAOYSA-O,FXYWYEZRXJAUKN,C[NH2+]CCCOc1ccc(Cl)cc1C(C)(C)C,geom_drugs,True,batch5,0.6339035630226135,0.001873331493698,0.1449060589075088,0.1709552109241485
FYAHRWNNCHTIRH-UHFFFAOYSA-N,FYAHRWNNCHTIRH,O=C(NCCc1cccs1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
FYAIGCZBRGMVDP-UHFFFAOYSA-N,FYAIGCZBRGMVDP,Cc1nn(C)c(C)c1NC(=O)c1ccnn1C,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.0
FYOHMKXNOOSMNU-RGVLZGJSSA-N,FYOHMKXNOOSMNU,O/N=C(\c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,0.7076653242111206,0.0032667615450918,0.0544984713196754,0.2657652795314789
FYUFBWLTXJJOEA-AATRIKPKSA-N,FYUFBWLTXJJOEA,Cc1csc(NC(=O)/C=C/c2ccc(C)o2)n1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.2370460778474807
FYUUWIPPTAJUFC-UHFFFAOYSA-N,FYUUWIPPTAJUFC,COc1ccccc1CNC(=O)c1sccc1C,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.0
FZBKSJQBJFBQNQ-UHFFFAOYSA-N,FZBKSJQBJFBQNQ,S=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.0
FZEPYFAZVQKULV-UHFFFAOYSA-N,FZEPYFAZVQKULV,O=C(COc1ccccc1)Nc1ncccn1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0
FZWOZYQRMOKIBH-UHFFFAOYSA-N,FZWOZYQRMOKIBH,CC(=O)Nc1ccc(N=Cc2ccc[nH]2)cc1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.0996070429682731
GACPEBOFEFAFSJ-UHFFFAOYSA-N,GACPEBOFEFAFSJ,COc1ccc(Cl)cc1NC(=O)N1CCC(C)CC1,geom_drugs,True,batch5,1.0,0.0140690458938479,0.0431125909090042,0.7829786539077759
GAJJRTVBAXALLD-UHFFFAOYSA-N,GAJJRTVBAXALLD,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.0
GAMUGJJTKGMFOH-UHFFFAOYSA-N,GAMUGJJTKGMFOH,CC12COC3(C(=O)Nc4ccccc4)CC1CCC32C,geom_drugs,True,batch5,1.0,0.0,0.0,0.3070801198482513
GAPMMPKUUGMNKE-UHFFFAOYSA-N,GAPMMPKUUGMNKE,O=C1CCCC2=C1C(c1ccccc1O)C1=C(CCCC1=O)O2,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.1288792788982391
GAZIRJJBLIBFSV-UHFFFAOYSA-N,GAZIRJJBLIBFSV,Cc1cc(C)c(C#N)c(Nc2cccc(C)c2C)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1205338537693023
GBLQKHXGZNOMJP-UHFFFAOYSA-N,GBLQKHXGZNOMJP,CC(=Nc1ccc(C)c(C)c1)C1=C(O)CSC1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.5493987798690796
GBLRHRQDLYBFLH-UHFFFAOYSA-N,GBLRHRQDLYBFLH,O=S1(=O)NC(C2CC2c2ccccc2)CCO1,geom_drugs,True,batch5,0.9970521926879884,0.0039757341146469,0.0257328134030103,0.7890719175338745
GBNHAENILDIMGQ-UHFFFAOYSA-N,GBNHAENILDIMGQ,Cc1c(Cl)cccc1NC(=S)Nn1cnnc1,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.2159863412380218
GCELNNYHNLMJAW-UHFFFAOYSA-N,GCELNNYHNLMJAW,Cc1ccc(C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.0
GCENWGSEKRDMSW-UHFFFAOYSA-N,GCENWGSEKRDMSW,CC1(C)Cc2c(sc3c2C(=O)N(c2ccccc2)C2=NCCCN23)CO1,geom_drugs,True,batch5,0.7198113203048706,0.0065909675322473,0.0489541925489902,0.187737226486206
GCGGJUVXOSMWLF-UHFFFAOYSA-N,GCGGJUVXOSMWLF,Cc1ccc(NC(=O)C(=O)N2CCCC2)cc1Cl,geom_drugs,True,batch5,0.7595522999763489,0.0085947262123227,0.0449838489294052,0.3892290890216827
GCGPCFLURHPYIY-UHFFFAOYSA-N,GCGPCFLURHPYIY,COc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.8138264417648315
GCJBHGVUPLVLQE-UHFFFAOYSA-N,GCJBHGVUPLVLQE,CC1CN2C(c3ccc([N+](=O)[O-])cc3)=CSC2=N1,geom_drugs,True,batch5,0.4507078230381012,0.1144868731498718,0.1145778894424438,0.5629956722259521
GCKFUYQCUCGESZ-KIIRVTSASA-N,GCKFUYQCUCGESZ,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.6044144034385681
GCKOBORPWDKQFQ-UHFFFAOYSA-N,GCKOBORPWDKQFQ,CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccccc1,geom_drugs,True,batch5,0.8183004260063171,0.0316179655492305,0.1367869824171066,0.6746171116828918
GCLYTHUNCAFZCS-UHFFFAOYSA-N,GCLYTHUNCAFZCS,O=C(Nc1ccccc1)OCc1cnc(Cl)s1,geom_drugs,True,batch5,0.9929835200309752,0.0224641673266887,0.0457309260964393,0.5579854249954224
GCNQJIYCPDWROP-UHFFFAOYSA-N,GCNQJIYCPDWROP,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)o1,geom_drugs,True,batch5,0.6460495591163635,0.0610081069171428,0.104456216096878,0.6306189298629761
GCWFAWCUZHGDPU-UHFFFAOYSA-O,GCWFAWCUZHGDPU,Cc1ccc2[nH]c3c(c2c1)CCCC3[NH2+]CCO,geom_drugs,True,batch5,1.0,0.0039303223602473,0.1162105500698089,0.0
GDHBSGRLTKUCMO-UHFFFAOYSA-N,GDHBSGRLTKUCMO,O=C(Nc1ccccn1)C1COc2ccccc2O1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.2251522988080978
GDIHEHLMRJBEMM-UHFFFAOYSA-N,GDIHEHLMRJBEMM,CNC(=O)C(NC(=O)c1ccccc1)=C(C)C,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.4446664452552795
GEBZKAGTZLMKSR-UHFFFAOYSA-N,GEBZKAGTZLMKSR,O=C(Nc1ccc(-c2csnn2)cc1)C1CC1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.241599902510643
GEGTUNABBSLECE-UHFFFAOYSA-N,GEGTUNABBSLECE,CN(C)CCNC(=O)c1sc2cccc(F)c2c1Cl,geom_drugs,True,batch5,0.9289505481719972,0.0420940890908241,0.1481778025627136,0.2090131491422653
GELALLNTKKLQLM-UHFFFAOYSA-N,GELALLNTKKLQLM,Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1,geom_drugs,True,batch5,1.0,0.1488407105207443,0.149751216173172,0.8769683837890625
GEMVINMYMNXFND-UHFFFAOYSA-N,GEMVINMYMNXFND,O=Cc1c(SCCO)nc2ccccn2c1=O,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.6533385515213013
GERDYCHFDJOMTO-UHFFFAOYSA-N,GERDYCHFDJOMTO,Cc1ccc(C2CCN(C(=S)NC(C)C)C2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2760779857635498
GFEOSAICGKWBFG-UHFFFAOYSA-N,GFEOSAICGKWBFG,Cc1cc(C)c2oc(=O)cc(CN3CCOCC3)c2c1,geom_drugs,True,batch5,0.7020052075386047,0.0302616171538829,0.0897740349173545,0.2955750524997711
GFIKDAXPTNZQHH-UHFFFAOYSA-N,GFIKDAXPTNZQHH,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,0.7952245473861694,0.0,0.0,0.2182998210191726
GFLPJSNXLYKTCQ-UHFFFAOYSA-N,GFLPJSNXLYKTCQ,O=c1cc(CN2CCOCC2)c2cc(O)ccc2o1,geom_drugs,True,batch5,0.7279486656188965,0.0782083198428154,0.0822182074189186,0.705147922039032
GFQJDDJRQNGHJG-UHFFFAOYSA-N,GFQJDDJRQNGHJG,CC1CCC(N2CCN(c3ncccn3)CC2)C1,geom_drugs,True,batch5,1.0,0.0455180965363979,0.121281161904335,0.0
GFUSGGMKDGYRBN-YQKFYQKDSA-N,GFUSGGMKDGYRBN,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch5,0.9970521926879884,0.1389505416154861,0.1444079577922821,0.6434627771377563
GFZFAZDCVHIPOI-UHFFFAOYSA-O,GFZFAZDCVHIPOI,Cc1ccc(CN2CCC([NH+]3CC(C)OC(C)C3)CC2)cc1,geom_drugs,True,batch5,1.0,0.0118799628689885,0.0845234468579292,0.0
GFZUGEFYUYMZAL-UHFFFAOYSA-N,GFZUGEFYUYMZAL,CC(C)(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12,geom_drugs,True,batch5,0.6942881941795349,0.0024855632800608,0.0122639117762446,0.9568135738372804
GGCSYRMYMUMPDV-SDNWHVSQSA-N,GGCSYRMYMUMPDV,CCOC(=O)/C(=N\Nc1ccccc1)N1CC1,geom_drugs,True,batch5,0.6460495591163635,0.0004857644089497,0.0371580310165882,0.0058736847713589
GGJSLITUBLNHBO-UHFFFAOYSA-O,GGJSLITUBLNHBO,O=C(C[NH2+]C1CC1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch5,1.0,0.0416149944067001,0.0856474712491035,0.0
GGLNJIYDKMKAMP-UHFFFAOYSA-N,GGLNJIYDKMKAMP,OC(CNCc1ccccn1)c1ccccc1,geom_drugs,True,batch5,0.94516521692276,0.0159315057098865,0.1336996108293533,0.0688677653670311
GGOSBIUBELTYKU-UHFFFAOYSA-N,GGOSBIUBELTYKU,O=C(NC(=O)N1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.0199948363006114,0.0433673001825809,0.0
GGSIUOLGBXSBBQ-UHFFFAOYSA-N,GGSIUOLGBXSBBQ,O=C(CSc1c2c(nc3ccccc13)CCC2)N1CCCC1,geom_drugs,True,batch5,0.8017104268074036,0.0008982151048257,0.1715704351663589,0.5693982839584351
GGSLTSZYFQFSOE-UHFFFAOYSA-N,GGSLTSZYFQFSOE,Fc1ccc(NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.0
GGTSBLXHCVWOLX-AATRIKPKSA-N,GGTSBLXHCVWOLX,O=C(/C=C/c1cccs1)NCc1cccnc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0326356180012226
GGWQYFWIEMNXTJ-UHFFFAOYSA-N,GGWQYFWIEMNXTJ,O=S(=O)(c1ccc(Cl)cc1)N1CCN2CCCC2C1,geom_drugs,True,batch5,1.0,0.1189601272344589,0.1221834942698478,0.8011365532875061
GHZHWDWADLAOIQ-UHFFFAOYSA-N,GHZHWDWADLAOIQ,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3029095828533172
GHZHWDWADLAOIQ-ZDUSSCGKSA-N,GHZHWDWADLAOIQ,N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3029095828533172
GIARKVRCQSNJCF-UHFFFAOYSA-N,GIARKVRCQSNJCF,CC1N=C(N)C(c2nc3ccccc3n2C)=C1O,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.5072179436683655
GICGNVGABFUVBH-UHFFFAOYSA-N,GICGNVGABFUVBH,NC(=O)NC(c1ccc(Cl)cc1)c1ccccc1Cl,geom_drugs,True,batch5,0.8811323046684265,0.0095812371000647,0.0419982373714447,0.4134829938411712
GIEZVZLYJRFURT-UHFFFAOYSA-N,GIEZVZLYJRFURT,Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1,geom_drugs,True,batch5,0.8973469734191895,0.1463508009910583,0.1576041132211685,0.743746817111969
GIGFIWJRTMBSRP-UHFFFAOYSA-N,GIGFIWJRTMBSRP,CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32,geom_drugs,True,batch5,0.7935730814933777,0.0033568385988473,0.0639501363039016,0.139334887266159
GIIIJZOPGUFGBF-UHFFFAOYSA-N,GIIIJZOPGUFGBF,Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch5,1.0,0.0942952409386634,0.1388192623853683,0.6728096604347229
GIKVDHLSSAUXLB-UHFFFAOYSA-N,GIKVDHLSSAUXLB,O=C(CCc1c[nH]c2ccccc12)N1CCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
GIWKQLIRNVULJU-UHFFFAOYSA-N,GIWKQLIRNVULJU,C#CCn1ccc(O)c(Cc2c(F)cccc2Cl)c1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.0976393446326255
GJASQCPZJSUPBP-UHFFFAOYSA-N,GJASQCPZJSUPBP,COc1ccc(C2CN(C)CC2C(=O)c2ccc(C)cc2)cc1Cl,geom_drugs,True,batch5,0.8714034557342529,0.0024338320363312,0.1459065973758697,0.3398822247982025
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GJQCANDRTQADMJ-UHFFFAOYSA-O,GJQCANDRTQADMJ,O=C(c1ccccc1)N1CC[NH+](C2CCCCCC2)CC1,geom_drugs,True,batch5,1.0,0.01524468511343,0.0843191444873809,0.1467199176549911
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GJXAMSUVGWUBBP-WUXMJOGZSA-N,GJXAMSUVGWUBBP,Cc1ccc(NC(=O)/C=C2\NC(=O)CS2)cc1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.0
GKCGWXNLOYTUNC-UHFFFAOYSA-N,GKCGWXNLOYTUNC,C1CCC(N/C(=N/C23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1,geom_drugs,True,batch5,1.0,0.0251385979354381,0.0405727066099643,0.3215141296386719
GKCOISMINNNSAT-UHFFFAOYSA-N,GKCOISMINNNSAT,CC(C)(C)C(=O)NCCn1ccc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.2313683778047561
GKDVYKIAIHZAIR-UHFFFAOYSA-N,GKDVYKIAIHZAIR,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1ccsc1,geom_drugs,True,batch5,0.4466391503810882,0.0,0.0,0.073640264570713
GKHNXNRAWLIBMO-UHFFFAOYSA-N,GKHNXNRAWLIBMO,CC(C)N1C(=O)N(c2ccccc2)C(C)(O)CC1(C)C,geom_drugs,True,batch5,1.0,0.0221756156533956,0.0443977303802967,0.0
GKIBALMFDWYXPK-ZROIWOOFSA-N,GKIBALMFDWYXPK,CC1C/C(=N/N=C2/NC(=O)CS2)CC(C)(C)C1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.6876746416091919
GKKCTDUIESJHKR-UHFFFAOYSA-N,GKKCTDUIESJHKR,Cc1cc(=O)[nH]c(SCCc2ccccc2)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5092046856880188
GKOUEWHYLFOVFG-UHFFFAOYSA-N,GKOUEWHYLFOVFG,O=C(Nc1ccccc1C(F)(F)F)NC1CCCCC1,geom_drugs,True,batch5,1.0,0.0093004908412694,0.0260631330311298,0.0
GKROSZKKULVOCT-UHFFFAOYSA-N,GKROSZKKULVOCT,C=CCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,geom_drugs,True,batch5,0.949233889579773,0.0,0.0,0.0
GKYVEAGTYREMPE-UHFFFAOYSA-N,GKYVEAGTYREMPE,CC1CC2=C(C(=O)O1)C(c1ccc(Cl)cc1)Nc1ccccc1N2,geom_drugs,True,batch5,0.7976417541503906,0.0225037280470132,0.046805165708065,0.2899872362613678
GLCAYVNCQJEFFA-UHFFFAOYSA-N,GLCAYVNCQJEFFA,Cn1ccc(C(=O)NC(=S)N2CCSCC2)n1,geom_drugs,True,batch5,0.598231315612793,0.0,0.0,0.0
GLEOFLAUVRZWCC-UHFFFAOYSA-N,GLEOFLAUVRZWCC,Cc1nc2cc(NC(=O)N3CCCC3)ccc2n1C,geom_drugs,True,batch5,0.9711086750030518,0.0255553051829338,0.0431953333318233,0.345225840806961
GLNLHTHXORPIAX-UHFFFAOYSA-N,GLNLHTHXORPIAX,CCC(=O)Nc1ccnc(-c2cccnc2)n1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.1236059218645095
GLPWQPUDEXHWNN-UHFFFAOYSA-N,GLPWQPUDEXHWNN,FC(F)(F)c1cccc(CNC(=S)Nc2ccccc2)c1,geom_drugs,True,batch5,0.9715290665626526,0.0101664960384368,0.011009850539267,0.5794699788093567
GLQGKBSYJAGVAW-UHFFFAOYSA-N,GLQGKBSYJAGVAW,C=CCSc1nc(N(CC)CC)c2sccc2n1,geom_drugs,True,batch5,0.5244695544242859,0.0372948981821537,0.1103023067116737,0.0
GLWLSFWSHITGRU-UHFFFAOYSA-N,GLWLSFWSHITGRU,OC1CCC(Nc2ncnc3sccc23)CC1,geom_drugs,True,batch5,0.949233889579773,0.0,0.0,0.8781442046165466
GLXNVODYOHCEND-UHFFFAOYSA-N,GLXNVODYOHCEND,CCCc1c(C)[nH]c2ccc(C(=O)O)cc2c1=S,geom_drugs,True,batch5,0.59416264295578,0.0,0.0,0.0
GLXSPIZLVFEIKI-UHFFFAOYSA-O,GLXSPIZLVFEIKI,OC(C#CC[NH+]1CCOCC1)(c1ccccc1)C1CC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0314330086112022
GMBQZIIUCVWOCD-WWASVFFGSA-N,GMBQZIIUCVWOCD,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,geom_drugs,True,batch5,1.0,0.0,0.0,0.7559781670570374
GMSJLIWEQRALHY-UHFFFAOYSA-O,GMSJLIWEQRALHY,Cc1c(C[NH+](C)C)c2c(n1Cc1ccccc1)C(=O)c1ccccc1-2,geom_drugs,True,batch5,1.0,0.007535561453551,0.1451274454593658,0.4187843203544616
GMXDICRNXLEYQM-UHFFFAOYSA-O,GMXDICRNXLEYQM,N=C1c2ccccc2C[NH+]1CC(=O)c1ccccc1,geom_drugs,True,batch5,0.9711086750030518,0.0697821527719497,0.1618696600198745,0.4146677255630493
GMZSYRSBAMAPFL-UHFFFAOYSA-N,GMZSYRSBAMAPFL,COc1ccc(OC)c(NC(=O)C2CCCC2)c1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.3052217364311218
GNEKIAJFZADLKK-UHFFFAOYSA-N,GNEKIAJFZADLKK,CC(C)NCc1nnc(-c2ccccc2Cl)o1,geom_drugs,True,batch5,0.9070757627487184,0.0668054148554802,0.1436765193939209,0.3018542230129242
GNEZAJMDQFYNJK-UHFFFAOYSA-N,GNEZAJMDQFYNJK,CC1CCN(CC(=O)N2CCc3ccccc32)CC1,geom_drugs,True,batch5,1.0,0.0185998249799013,0.0521246381103992,0.0
GNGNIJOTWKGGJV-UHFFFAOYSA-N,GNGNIJOTWKGGJV,Cc1cc(C)c(S(=O)(=O)N2CCc3ccccc32)c(C)c1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.2012438923120498
GNGXKQMVTQITME-UHFFFAOYSA-N,GNGXKQMVTQITME,Cc1cccc(OCCN2CCOCC2)c1C,geom_drugs,True,batch5,1.0,0.0992889180779457,0.1013879105448722,0.9365256428718568
GNTZZDMWRTYPMF-UHFFFAOYSA-N,GNTZZDMWRTYPMF,O=C1CC(N2CCSCC2)C(=O)N1c1ccccc1,geom_drugs,True,batch5,1.0,0.0251070596277713,0.140608012676239,0.0
GNVDDGNHAHAHCY-UHFFFAOYSA-N,GNVDDGNHAHAHCY,CC(=O)Cc1nsc(Nc2ccc(C)cc2)n1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.6254250407218933
GODQQDOMVKQCTQ-UHFFFAOYSA-N,GODQQDOMVKQCTQ,Cc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch5,0.8195165395736694,0.0162044931203126,0.1787379086017608,0.4460439682006836
GOQCYAVABDHTNR-UHFFFAOYSA-N,GOQCYAVABDHTNR,COc1ccc(C)cc1Nc1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch5,0.7676295638084412,0.1346989423036575,0.1703152507543563,0.4207046031951904
GOVGXMFTKMWFCG-UHFFFAOYSA-N,GOVGXMFTKMWFCG,c1ccc2c(c1)CCN2CCN1CCc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.675998866558075
GOYOCCTUHHVZNJ-UHFFFAOYSA-O,GOYOCCTUHHVZNJ,O=C(C1CCC[NH+](Cc2cccs2)C1)N1CCCCCC1,geom_drugs,True,batch5,1.0,0.1307838857173919,0.1397229582071304,0.8638463020324707
GPGFZYXTSUJNFM-UHFFFAOYSA-O,GPGFZYXTSUJNFM,OC(COCc1ccccc1)C[NH+]1CCCC1,geom_drugs,True,batch5,1.0,0.1122768893837928,0.1185198649764061,0.4268335700035095
GPGPMTJDJOJCNO-ZROIWOOFSA-N,GPGPMTJDJOJCNO,O=C1N/C(=C\c2ccc(O)cc2)C(=O)c2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.0839090794324874
GPIXKRRTWFUPEC-UHFFFAOYSA-O,GPIXKRRTWFUPEC,Cc1cc(C)c(NC(=O)C2CCCC[NH+]2C)c(C)c1,geom_drugs,True,batch5,1.0,0.1443535834550857,0.1443568766117096,0.8978655338287354
GPKKLPRWCJJAQL-UHFFFAOYSA-N,GPKKLPRWCJJAQL,CSC1=C(C#N)C(c2ccccc2Cl)C2=C(N1)c1ccccc1C2=O,geom_drugs,True,batch5,0.7676295638084412,0.0,0.0,0.3371893167495727
GPNIQDOZGUKXSR-UHFFFAOYSA-N,GPNIQDOZGUKXSR,Cc1cc(C(=O)NC2CCCCC2)c2cc(F)ccc2n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3559165596961975
GPPOWELDCJJAIZ-UHFFFAOYSA-N,GPPOWELDCJJAIZ,O=C(NN=C1CCCCCC1)c1ccncc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4206573963165283
GPVWFCAJCLWTPF-MQIHADEYSA-O,GPVWFCAJCLWTPF,COc1ccc(/C=C2\C(=N\O)C3CC[NH+]2CC3)cc1,geom_drugs,True,batch5,0.94516521692276,0.1262015849351883,0.183339387178421,0.4995733201503753
GPZLXETWYWTFIY-UHFFFAOYSA-N,GPZLXETWYWTFIY,COc1ccc(C2c3ccsc3CCN2C(=O)NC(C)(C)C)cc1,geom_drugs,True,batch5,0.9970521926879884,0.0004512346640694,0.0428630039095878,0.0
GQHBRKSTBFJEBG-CXUHLZMHSA-N,GQHBRKSTBFJEBG,O=C(N/N=C/c1cccnc1)c1ccccc1Cl,geom_drugs,True,batch5,0.9548940062522888,0.0,0.0,0.3580949604511261
GQIKGPQNTHPGIN-UHFFFAOYSA-N,GQIKGPQNTHPGIN,CC(C)N(Cc1nc2ccccc2[nH]1)C(C)C,geom_drugs,True,batch5,1.0,0.0205129850655794,0.1165354996919632,0.0
GQRRXUHFGGSCQX-VOTSOKGWSA-N,GQRRXUHFGGSCQX,O=C(/C=C/c1ccccc1)NC1CCSC1=O,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.28578782081604
GQWPJPWDVIJWGJ-UHFFFAOYSA-N,GQWPJPWDVIJWGJ,CC1(C)CC(=O)C=C(Nc2ccc(Cl)c(Br)c2)C1,geom_drugs,True,batch5,0.9581670165061952,0.0,0.0,0.5969004034996033
GRPONLCDRJEXHO-UHFFFAOYSA-N,GRPONLCDRJEXHO,Cc1nnsc1C(=O)NC(C)c1ccccc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.0678505003452301
GRSAJRGTWMJWLU-UHFFFAOYSA-N,GRSAJRGTWMJWLU,CCc1ccccc1NC(=O)c1onc(C)c1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.6259378790855408
GRSGNBWLJCPRMF-UHFFFAOYSA-O,GRSGNBWLJCPRMF,c1ccc(-c2ccccc2OCCC[NH+]2CCCC2)cc1,geom_drugs,True,batch5,0.9192217588424684,0.0076518696732819,0.1392136663198471,0.5333496332168579
GRVPVNGAKKAGRU-UHFFFAOYSA-N,GRVPVNGAKKAGRU,CN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1,geom_drugs,True,batch5,1.0,0.0119154918938875,0.138165682554245,0.2882920205593109
GRXBURXHFVDQEI-JMVBYTIWSA-N,GRXBURXHFVDQEI,CN1/C(=C\C=C2/SC(=S)NC2=O)C(C)(C)c2ccccc21,geom_drugs,True,batch5,0.6938678622245789,0.0,0.0,0.3011197745800018
GSENLDURLPGTGT-UHFFFAOYSA-N,GSENLDURLPGTGT,CCOc1cc(CN2CCSCC2)ccc1O,geom_drugs,True,batch5,1.0,0.0713303238153457,0.1437422782182693,0.9362824559211732
GSQMGMGFFHBSBE-UHFFFAOYSA-N,GSQMGMGFFHBSBE,Cc1ccc(CCNC(=O)Cn2cccc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4935361444950104
GSRBWMZUZSFNMC-UHFFFAOYSA-N,GSRBWMZUZSFNMC,CC(Sc1nccn1C)C(=O)Nc1ccccc1,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.4696241617202759
GSRTZNULQQHXCN-UHFFFAOYSA-N,GSRTZNULQQHXCN,Cc1cccc(N2C(=O)CC(n3ccnc3)C2=O)c1C,geom_drugs,True,batch5,1.0,0.1094966903328895,0.1926907300949096,0.7733632326126099
GSXJSGMDWKPVBY-UHFFFAOYSA-N,GSXJSGMDWKPVBY,c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1,geom_drugs,True,batch5,1.0,0.1207255944609642,0.1271997392177581,0.6559074521064758
GTASINNBHPKIED-CAOOACKPSA-N,GTASINNBHPKIED,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
GTAWFIKDUIDKEP-UHFFFAOYSA-N,GTAWFIKDUIDKEP,CC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1,geom_drugs,True,batch5,0.9711086750030518,0.0181422866880893,0.0468802265822887,0.0
GTIMIRXTVQAQKH-UHFFFAOYSA-N,GTIMIRXTVQAQKH,COc1cccc2c(=S)c(CCC(C)=O)c(C)[nH]c12,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.5415744781494141
GTOSWUGHDOVJMZ-UHFFFAOYSA-N,GTOSWUGHDOVJMZ,COc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.5375919342041016
GTUBLXPYISHKLW-MHWRWJLKSA-N,GTUBLXPYISHKLW,CC1CCC(C(C)C)C(=O)/C1=C/c1ccc(N)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5526605248451233
GUDVDUMEQMYGHR-UHFFFAOYSA-N,GUDVDUMEQMYGHR,CCC1(C)Cc2sc3c(=O)[nH]c(=S)[nH]c3c2CO1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4529924094676971
GUGDOQUNRRSEHE-UHFFFAOYSA-N,GUGDOQUNRRSEHE,CN(C)NC1CC(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.5172417759895325
GUVYOPZXHYTYOY-KAMYIIQDSA-N,GUVYOPZXHYTYOY,N#C/C(=C1/C(=O)Nc2ccc(Br)cc21)c1ccccn1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3341776728630066
GVUCBTUKYVLGSX-UHFFFAOYSA-N,GVUCBTUKYVLGSX,O=C(NNC(=O)c1ccccc1Cl)c1cccs1,geom_drugs,True,batch5,0.7814270853996277,0.0,0.0,0.1752915829420089
GVURHIGCSZLZRR-UHFFFAOYSA-N,GVURHIGCSZLZRR,CC(=O)c1cccc(NC(=O)c2ccc(C)o2)c1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.0634966939687728
GVXAIGQENUIKCO-UHFFFAOYSA-N,GVXAIGQENUIKCO,Cc1cc(NC(=O)c2ccc(C#N)cc2)on1,geom_drugs,True,batch5,0.8413913249969482,0.0,0.0,0.2249481379985809
GVZDDZHOCZYDBT-SAPNQHFASA-N,GVZDDZHOCZYDBT,CN1CCN(c2ccccc2/C=C2/C(=O)Nc3ccccc32)CC1,geom_drugs,True,batch5,0.6938678622245789,0.0112309390679001,0.1442757844924926,0.7453400492668152
GVZNNNWVSDWYFO-UHFFFAOYSA-N,GVZNNNWVSDWYFO,COC(=O)c1sc2nc3c(cc2c1N)CCCC3,geom_drugs,True,batch5,0.9711086750030518,0.0004791846731677,0.0462108366191387,0.1992655247449875
GWFPZNWTHIITBJ-UHFFFAOYSA-N,GWFPZNWTHIITBJ,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccccc2)C1,geom_drugs,True,batch5,0.8073705434799194,0.000960108009167,0.146891713142395,0.3301595747470855
GWGWQWNGSNAQQZ-UHFFFAOYSA-O,GWGWQWNGSNAQQZ,Cc1ccccc1OCC(=O)OC1CC[NH+](C)CC1,geom_drugs,True,batch5,1.0,0.0128298681229352,0.0781691819429397,0.1842052787542343
GWIGKMUIRGDAEF-SAPNQHFASA-N,GWIGKMUIRGDAEF,COC(/C(=N/O)c1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0363299138844013,0.1813091784715652,0.2300786674022674
GWVKVVKUKYVACS-UHFFFAOYSA-N,GWVKVVKUKYVACS,CCC(C)(C#CCN1CCCCC1)OC(C)=O,geom_drugs,True,batch5,1.0,0.0394598431885242,0.0818329527974128,0.0
GWXGHOHYHYJJFY-DHZHZOJOSA-N,GWXGHOHYHYJJFY,C=CCNC(=O)/C(C#N)=C/c1ccccc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
GWXXYYHTFGPPMB-UHFFFAOYSA-N,GWXXYYHTFGPPMB,CC(C)(C)c1ccc(NC(=O)c2ccsc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4204809069633484
GXGWKRDMLMESRO-UHFFFAOYSA-N,GXGWKRDMLMESRO,CC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1,geom_drugs,True,batch5,1.0,0.0442105233669281,0.1838967651128769,0.0
GXIHSGKGCQTHSJ-RIYZIHGNSA-N,GXIHSGKGCQTHSJ,Cc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.7296521663665771
GXNXBPRXDFRGQF-UHFFFAOYSA-N,GXNXBPRXDFRGQF,COc1ccc(C2=COc3ccccc3C(=O)N2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
GXXWOFMECKIOCV-UHFFFAOYSA-N,GXXWOFMECKIOCV,CN(C(=S)NC(=O)c1ccc(F)cc1)C1CCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2705815732479095
GXYFCMNBKBVEJE-UHFFFAOYSA-N,GXYFCMNBKBVEJE,O=S(=O)(NC1CC1)c1ccc2c3c(cccc13)CC2,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.7943181991577148
GYCVYVPGCDMYQJ-UHFFFAOYSA-N,GYCVYVPGCDMYQJ,O=S(=O)(c1ccc(Cl)cc1)N1CCCC(C(F)(F)F)C1,geom_drugs,True,batch5,1.0,0.0018288682913407,0.0097981272265315,0.2372242361307144
GYPYGHLVRFWZAF-UHFFFAOYSA-O,GYPYGHLVRFWZAF,CC(C[NH+]1CCCCC1)OC(=O)c1ccccc1Cl,geom_drugs,True,batch5,1.0,0.0285980235785245,0.0684992149472236,0.0
GYVNXQFOPMKZKX-UHFFFAOYSA-N,GYVNXQFOPMKZKX,COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1,geom_drugs,True,batch5,0.6719930768013,0.0097900908440351,0.0387389175593853,0.215107724070549
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GZJACJBTTNRDSM-YVLHZVERSA-N,GZJACJBTTNRDSM,C/C(=N/O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch5,0.4985260963439941,0.0486500859260559,0.1101677790284156,0.0
GZOSMCIZMLWJML-VJLLXTKPSA-N,GZOSMCIZMLWJML,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,geom_drugs,True,batch5,1.0,0.0,0.0,0.4100242257118225
GZRWRPOKQUDAGZ-UHFFFAOYSA-N,GZRWRPOKQUDAGZ,O=S(=O)(NC1CC2CCC1C2)c1ccc(Br)s1,geom_drugs,True,batch5,0.8276538848876953,0.0,0.0,0.6509867310523987
GZXUNNPUHJWXFL-UHFFFAOYSA-O,GZXUNNPUHJWXFL,COc1ccc([NH2+]c2nc(C)cc(C)n2)cc1Cl,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.3362513184547424
HABGVALJRPPCLM-UHFFFAOYSA-N,HABGVALJRPPCLM,C=C(C)C1CC=C(CN2CC(C)OC(C)C2)CC1,geom_drugs,True,batch5,1.0,0.1407064944505691,0.1408323794603347,0.5793401002883911
HAGQTFSRRSIESJ-UHFFFAOYSA-N,HAGQTFSRRSIESJ,CCNC(=S)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch5,0.949233889579773,0.0,0.0,0.9126505851745604
HAPHCEKDYPUAIT-UHFFFAOYSA-N,HAPHCEKDYPUAIT,Cn1c(CNC(=O)C(C)(C)C)nc2ccccc21,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.1265915334224701
HAPQZJBJBJVMIZ-UHFFFAOYSA-N,HAPQZJBJBJVMIZ,CC1CN(C)C(C)c2c1oc1ccc([N+](=O)[O-])cc21,geom_drugs,True,batch5,0.6938678622245789,0.0112121794372797,0.1281581670045852,0.748008668422699
HAQJGWJLNVFFPT-UHFFFAOYSA-N,HAQJGWJLNVFFPT,O=C1NN(c2ccccc2)C(=O)C2C3C=CC(C4CC34)C12,geom_drugs,True,batch5,1.0,0.0,0.0,0.2555374801158905
HASSABRWXYDSEZ-UHFFFAOYSA-N,HASSABRWXYDSEZ,Cc1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1,geom_drugs,True,batch5,1.0,0.0010829181410372,0.0118493987247347,0.358697772026062
HAVWRJODFKXHEU-CNHKJKLMSA-N,HAVWRJODFKXHEU,FC(F)(F)c1ccc(N/N=C/c2cccnc2)nc1,geom_drugs,True,batch5,0.7980621457099915,0.0122547289356589,0.0126178236678242,0.7016342878341675
HAZVYZQYPNFTGM-UHFFFAOYSA-N,HAZVYZQYPNFTGM,O=S(=O)(Nc1ccncc1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.2180645316839218
HBGCOGSUOOXWHS-UHFFFAOYSA-N,HBGCOGSUOOXWHS,CCc1ccc(NC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.0
HBGKGHZTNYTFMD-DTQAZKPQSA-N,HBGKGHZTNYTFMD,CC(C)NC(=S)N/N=C1\CCCc2ccccc21,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.5286513566970825
HBIMGMZGWDSELX-UHFFFAOYSA-N,HBIMGMZGWDSELX,OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12,geom_drugs,True,batch5,0.9151530861854552,0.0,0.0,0.8602050542831421
HBIPTBWKXDEDEJ-UHFFFAOYSA-N,HBIPTBWKXDEDEJ,O=C(O)c1ccccc1Nc1ccnc(C(F)(F)F)c1,geom_drugs,True,batch5,0.6724134087562561,0.0101164449006319,0.0116061009466648,0.938669502735138
HBPJBJXTCJMPOQ-UHFFFAOYSA-O,HBPJBJXTCJMPOQ,Cc1cc(OCC[NH+]2CCCCC2)nc2ccccc12,geom_drugs,True,batch5,1.0,0.0128628695383667,0.1463720798492431,0.2081441730260849
HBXSBIPKHXJHIL-UHFFFAOYSA-N,HBXSBIPKHXJHIL,Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.4419081211090088
HCBZDKLRXHEABD-UHFFFAOYSA-N,HCBZDKLRXHEABD,Cc1[nH][nH]c(=O)c1N=Nc1ccccc1C#N,geom_drugs,True,batch5,0.6201061010360718,0.0,0.0,0.0
HCDNHZJUSNQPBT-XNTDXEJSSA-N,HCDNHZJUSNQPBT,Oc1ccc(/C=N/NC2=NCCCCC2)cc1,geom_drugs,True,batch5,0.7198113203048706,0.1434349715709686,0.1540398299694061,0.4755884110927582
HCJPBWTVSVJBAQ-UHFFFAOYSA-N,HCJPBWTVSVJBAQ,Cn1nccc1NC(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch5,0.9686915278434752,0.0227268673479557,0.0431314632296562,0.4373525977134704
HCKUBOUDEFJALS-CAOOACKPSA-N,HCKUBOUDEFJALS,CC1CCCC(C)N1/N=C/c1cc(Br)cc(Br)c1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.501796305179596
HCMGWLQOFTYEJP-UHFFFAOYSA-N,HCMGWLQOFTYEJP,Cc1noc(C(=O)Nc2cccc(O)c2)c1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.6543118953704834
HCSZKWSWCNRAPP-UHFFFAOYSA-N,HCSZKWSWCNRAPP,COc1ccc(Cl)cc1CSc1n[nH]c(C)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5755367279052734
HDDNYFLPWFSBLN-ZSHCYNCHSA-N,HDDNYFLPWFSBLN,Cc1cc(C)cc(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c1,geom_drugs,True,batch5,1.0,0.0247082524001598,0.0767488479614257,0.2369235008955001
HDGNEWOZIATKFS-UHFFFAOYSA-N,HDGNEWOZIATKFS,CCOc1cccc(C(=O)Nc2cccnc2)c1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.3065682649612427
HDNVDXJTQZMBCR-UHFFFAOYSA-N,HDNVDXJTQZMBCR,Cc1nnsc1C(=O)NCc1c(F)cccc1Cl,geom_drugs,True,batch5,0.9318031668663024,0.0,0.0,0.3715754747390747
HDVBJGQOFYHRNZ-UHFFFAOYSA-N,HDVBJGQOFYHRNZ,O=C(NC(c1ccccc1)C(Cl)Cl)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
HDVRDJIOZFQCAY-UHFFFAOYSA-N,HDVRDJIOZFQCAY,Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1,geom_drugs,True,batch5,0.7814270853996277,4.245916352374479e-05,0.0127569735050201,0.1495770812034607
HDYXCFDHPFWFAN-UHFFFAOYSA-N,HDYXCFDHPFWFAN,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1Br,geom_drugs,True,batch5,0.9224947094917296,0.0,0.0,0.0
HEGMMVPLWOODBB-UHFFFAOYSA-N,HEGMMVPLWOODBB,CCCN1CNC(=S)N(c2ccccc2OC)C1,geom_drugs,True,batch5,0.8754721879959106,0.0,0.0,0.5532425045967102
HEMYHYKXMVUSKP-UHFFFAOYSA-N,HEMYHYKXMVUSKP,CCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.2886722683906555
HENQARNQCCRZMI-UHFFFAOYSA-N,HENQARNQCCRZMI,O=C(Nc1ccncc1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.2473027408123016
HEOGTOTYLNJLDD-UHFFFAOYSA-N,HEOGTOTYLNJLDD,CCOC(=O)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch5,0.4507078230381012,0.0193380732089281,0.0454800389707088,0.0
HEXBCLIICFLVHG-UHFFFAOYSA-O,HEXBCLIICFLVHG,C[NH+]1CCN(C(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1,geom_drugs,True,batch5,1.0,0.1206994876265525,0.1333841979503631,0.8861545324325562
HEXIQJYQZGDABA-UHFFFAOYSA-N,HEXIQJYQZGDABA,O=C1OCc2cc(NC(=O)C3CCCO3)ccc21,geom_drugs,True,batch5,1.0,0.0109711596742272,0.0487269684672355,0.57523113489151
HFAIUKJOZOOZPS-UHFFFAOYSA-N,HFAIUKJOZOOZPS,Cc1cc(C(=O)NC2CCC(C)CC2)c(C)o1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
HFPPAMJHFMDHBC-UHFFFAOYSA-O,HFPPAMJHFMDHBC,CC(C[NH+]1CCCCC1)OC(=O)c1cccc(F)c1,geom_drugs,True,batch5,1.0,0.0351376235485076,0.0715295523405075,0.0
HGNOOVXEOWIOIE-UHFFFAOYSA-N,HGNOOVXEOWIOIE,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1cccs1,geom_drugs,True,batch5,0.8714034557342529,8.069429895840585e-06,0.011779517866671,0.0
HGNSKKLXBSWEKX-UHFFFAOYSA-N,HGNSKKLXBSWEKX,Cc1cc(C(=O)Nc2cc(Br)ccc2O)on1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.3868907690048218
HGTPAVLIAVIEHJ-UHFFFAOYSA-N,HGTPAVLIAVIEHJ,Cc1cc2ccccc2n1CCNC(=O)C(C)(C)C,geom_drugs,True,batch5,1.0,0.0,0.0,0.4948745965957641
HGYFOSCYHIIABG-UHFFFAOYSA-N,HGYFOSCYHIIABG,Cc1ccccc1C(=O)Nc1ccc(Br)c(C)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4032870531082153
HHDWJOMSNUIHJG-UHFFFAOYSA-N,HHDWJOMSNUIHJG,OCCN(Cc1ccccc1)CC1CC=CCC1,geom_drugs,True,batch5,1.0,0.0896721258759498,0.0918602272868156,0.4793669283390045
HHGYCUYWLBTDLC-UHFFFAOYSA-N,HHGYCUYWLBTDLC,CCCCC(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.0099399629980325
HHHKLXMFVXBOOO-UHFFFAOYSA-N,HHHKLXMFVXBOOO,Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.399699330329895
HHMKRHGOVZAOMJ-UHFFFAOYSA-N,HHMKRHGOVZAOMJ,CC(C)CN1C(=O)NC2(CCCc3ccccc32)C1=O,geom_drugs,True,batch5,1.0,0.0397337339818477,0.0425247736275196,0.0
HHURJPVKVMEYIF-UHFFFAOYSA-N,HHURJPVKVMEYIF,CSc1cccc(NC(=S)Nc2cc(C)ccc2C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
HHWWUFXETNRHKI-UHFFFAOYSA-N,HHWWUFXETNRHKI,Cn1ccnc1SCC(=O)c1ccc(O)cc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.2295538336038589
HIAPSGXVDOYTJH-UHFFFAOYSA-N,HIAPSGXVDOYTJH,COc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.4108354151248932
HIBLHRZHTNTKLJ-UHFFFAOYSA-N,HIBLHRZHTNTKLJ,O=C(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.2356493175029754
HICWLIRXXOHZKD-LICLKQGHSA-N,HICWLIRXXOHZKD,C/C(=N\NC(=O)c1ccccc1F)c1ccccn1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.1370316296815872
HIKMEGALMGLENL-UHFFFAOYSA-N,HIKMEGALMGLENL,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3848653733730316
HIKRNWIULZDWNL-UHFFFAOYSA-N,HIKRNWIULZDWNL,CNC(=O)NC(=S)NC(=O)c1cccc(Cl)c1,geom_drugs,True,batch5,0.7416861057281494,0.0,0.0,0.3719833195209503
HIRJGKQQMRYEBB-KPKJPENVSA-N,HIRJGKQQMRYEBB,CCCC/C=C1\CCc2c([nH]c3ccccc23)C1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.4504193663597107
HISULPMDKAGBEQ-UHFFFAOYSA-N,HISULPMDKAGBEQ,CCCC(C)NC(=S)Nc1cc(C)cc(C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
HJLIKOHENABMCT-UHFFFAOYSA-N,HJLIKOHENABMCT,Fc1ccccc1CNC(=S)NC1CCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
HJMWTVLICVUWSX-UHFFFAOYSA-N,HJMWTVLICVUWSX,CSc1ccccc1C(=O)NCc1cccnc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
HJQHWTLVAGUOLE-UHFFFAOYSA-N,HJQHWTLVAGUOLE,COc1ccc(NC(=O)CN2CCCC2)cc1,geom_drugs,True,batch5,1.0,0.1133144199848175,0.11374032497406,0.5605711340904236
HJZVRMYBZZZQIF-UHFFFAOYSA-N,HJZVRMYBZZZQIF,C=CCN1C(=O)c2ccccc2NC1c1ccc(Br)s1,geom_drugs,True,batch5,0.5755608081817627,0.0,0.0,0.7165673971176147
HKGHNYOOQKHRKO-UHFFFAOYSA-N,HKGHNYOOQKHRKO,COc1ccccc1CNc1ccc(Br)cn1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7071157693862915
HKLLMIGGBZSJIG-UHFFFAOYSA-N,HKLLMIGGBZSJIG,CC(C)Oc1ccc(C2CC(=O)NC2=O)cc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.6374142169952393
HKQWFFZFXVQHBY-UHFFFAOYSA-O,HKQWFFZFXVQHBY,CC(C)(C)C(C[NH+]1CCCC1)OC(=O)c1ccccc1,geom_drugs,True,batch5,1.0,0.065569058060646,0.074299618601799,0.3095192909240722
HKWZKWYCHHSISA-UHFFFAOYSA-N,HKWZKWYCHHSISA,CC1=C(C(=O)N(C)C)C(c2cccs2)NC(=O)N1,geom_drugs,True,batch5,0.47258260846138,0.0235184580087661,0.04076624289155,0.6276566386222839
HLNBPVBEGPNMSK-UHFFFAOYSA-N,HLNBPVBEGPNMSK,CC(=O)CCc1c[nH]c2c(C(=O)O)cccc12,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.530479371547699
HLUCEXFAARMEJD-UHFFFAOYSA-N,HLUCEXFAARMEJD,O=C(NNC(=O)C1CCCC1)c1ccccc1F,geom_drugs,True,batch5,0.8442438840866089,0.0,0.0,0.5514000654220581
HLXARJOMSQVZJX-UHFFFAOYSA-N,HLXARJOMSQVZJX,COc1cccc(Oc2cc(Cl)nc(N)n2)c1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.6540998220443726
HMBLGEUGFJNECA-BXOUXZMXSA-N,HMBLGEUGFJNECA,COC(=O)/C(C(=N)c1ccccc1Cl)=C(\C)O,geom_drugs,True,batch5,1.0,0.0382914170622825,0.0431922525167465,0.4536477625370025
HMCFVTVUCIZQHO-UHFFFAOYSA-N,HMCFVTVUCIZQHO,Cc1ccc(CNc2ccc3c(c2)OCO3)c(C)c1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.5389442443847656
HMDFHKCUQNUSEN-UHFFFAOYSA-N,HMDFHKCUQNUSEN,OC(CN1CCCC(C(F)(F)F)C1)c1ccccc1,geom_drugs,True,batch5,0.7976417541503906,0.0003921949828509,0.0532572567462921,0.0
HMIULVGMKYVGFS-UHFFFAOYSA-N,HMIULVGMKYVGFS,Cc1nn(C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br,geom_drugs,True,batch5,0.8689863085746765,0.0,0.0,0.0
HMLXMYNUQCOEDG-UHFFFAOYSA-N,HMLXMYNUQCOEDG,O=C(Nc1ccc(Cl)cc1)NC1CCCCC1,geom_drugs,True,batch5,1.0,0.0413704179227352,0.0431515872478485,0.6569455862045288
HMMVNEPXUMQXDQ-UHFFFAOYSA-N,HMMVNEPXUMQXDQ,CCN(CC)CC(=O)Nc1ccc(C)cc1Br,geom_drugs,True,batch5,1.0,0.0273109097033739,0.1252703368663787,0.0837123394012451
HMNSKRCSGMKWTN-UHFFFAOYSA-N,HMNSKRCSGMKWTN,COc1ccc(NC2=NCCCS2)cc1OC,geom_drugs,True,batch5,0.94516521692276,0.1010551527142524,0.1133441925048828,0.7200029492378235
HMOTYVUWCHRUBV-MSDVTEOZSA-N,HMOTYVUWCHRUBV,O=C(N/N=C/C(Br)=C/c1ccccc1)C1CC1,geom_drugs,True,batch5,0.896551251411438,0.0,0.0,0.2081113457679748
HNILBVCDYNNCSX-UHFFFAOYSA-N,HNILBVCDYNNCSX,CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.377160906791687
HNJJXZKZRAWDPF-UHFFFAOYSA-O,HNJJXZKZRAWDPF,CN(C)CC[NH+](Cc1cccs1)c1ccccn1,geom_drugs,True,batch5,0.9232904314994812,0.0065225809812545,0.1414219886064529,0.1043217629194259
HNLYGYVJGHQBHY-UHFFFAOYSA-N,HNLYGYVJGHQBHY,C=CCNC(=S)N1CCc2[nH]c3ccccc3c2C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.019110232591629
HNWYLQMDWIDNRM-UHFFFAOYSA-O,HNWYLQMDWIDNRM,C=CCN1C(=O)CN=C1[NH2+]c1cc(C)cc(C)c1,geom_drugs,True,batch5,0.9970521926879884,0.0260087847709655,0.0468215309083461,0.4265167117118835
HNZBFGHFLMCCJY-UHFFFAOYSA-N,HNZBFGHFLMCCJY,Cc1cccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)c1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.1474663019180297
HODHHLNKRDRPNY-UHFFFAOYSA-O,HODHHLNKRDRPNY,C[NH+]1CCCC(OC(=O)c2ccc(C(C)(C)C)cc2)C1,geom_drugs,True,batch5,1.0,0.0382645204663276,0.0842733830213546,0.0
HOGMIAJBCWDKDG-UHFFFAOYSA-N,HOGMIAJBCWDKDG,O=C(NNc1c(Cl)cncc1Cl)c1sccc1Cl,geom_drugs,True,batch5,0.8908610939979553,0.0,0.0,0.1848282217979431
HOZUKIFSZBTIBO-UHFFFAOYSA-N,HOZUKIFSZBTIBO,Cc1ccc2[nH]c(=O)c(CNC(C)(C)C)cc2c1,geom_drugs,True,batch5,0.9929835200309752,0.0551558695733547,0.1182643175125122,0.4158591330051422
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HPIIQBIZUYHMQI-UHFFFAOYSA-N,HPIIQBIZUYHMQI,CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1,geom_drugs,True,batch5,0.7676295638084412,0.0,0.0,0.3549260795116424
HPLKZLHFGQFTPA-UHFFFAOYSA-N,HPLKZLHFGQFTPA,Cc1ccc(NC(=O)Cc2nc(CCl)cs2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
HPYQSLDADZGQEV-UHFFFAOYSA-N,HPYQSLDADZGQEV,Cc1ccc(-n2nc(C)c3c(=O)[nH]c(C(F)(F)F)nc32)cc1,geom_drugs,True,batch5,0.8454599976539612,6.976606528041884e-05,0.0129297534003853,0.0
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HQHOUAWSPAQTBF-UHFFFAOYSA-N,HQHOUAWSPAQTBF,CC(C)CNC1=CC(=O)CC(c2ccco2)C1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.6185187697410583
HQHVIDWGWBKEJO-UHFFFAOYSA-N,HQHVIDWGWBKEJO,C=CCn1c(OCc2ccccc2)n[nH]c1=S,geom_drugs,True,batch5,0.9711086750030518,0.0130055081099271,0.0468764975666999,0.8787336945533752
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HQKDZYIVSFPCKJ-UHFFFAOYSA-N,HQKDZYIVSFPCKJ,C=CCNc1nc(SCC=C)nc2ccsc12,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.0
HQNFLEZDRSVJCN-UHFFFAOYSA-N,HQNFLEZDRSVJCN,COc1cc2[nH]c(Cl)c([N+](=O)[O-])c2cc1OC,geom_drugs,True,batch5,0.5560731887817383,0.0170529577881097,0.0541044883430004,0.8128321170806885
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HRVHCZHGJIJBBO-UHFFFAOYSA-N,HRVHCZHGJIJBBO,CSc1ncc(C(=O)Nc2ccccc2)cn1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.2882905602455139
HSCHOURBOPHTQQ-UHFFFAOYSA-N,HSCHOURBOPHTQQ,O=C(NCc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,1.0,0.0085442829877138,0.0109078474342823,0.6987595558166504
HSDSBIUUVWRHTM-UHFFFAOYSA-N,HSDSBIUUVWRHTM,O=[N+]([O-])c1ccccc1Nc1ccc(O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6261435747146606
HSGCCSULUBOKNS-UHFFFAOYSA-N,HSGCCSULUBOKNS,O=C(NNC(=O)c1cccs1)c1cccc(F)c1,geom_drugs,True,batch5,0.7416861057281494,0.0,0.0,0.0
HSOCMRKVIQYYKC-UHFFFAOYSA-O,HSOCMRKVIQYYKC,CC[NH+](CC)CCn1c2ccc(F)cc2c2nc(C)sc21,geom_drugs,True,batch5,0.5722878575325012,0.0019339614082127,0.1214612647891044,0.0186862982809543
HSQRQXWTFFKOSH-UHFFFAOYSA-O,HSQRQXWTFFKOSH,O=C(OCC[NH+]1CCCCC1)c1cccc(Cl)c1,geom_drugs,True,batch5,1.0,0.0413929522037506,0.0834263861179351,0.0
HTCPWJGLIRJFIX-UHFFFAOYSA-N,HTCPWJGLIRJFIX,CCOC1Cc2ccccc2N(C(N)=O)c2ccccc21,geom_drugs,True,batch5,0.6719930768013,0.0137399695813655,0.0430453345179557,0.4355658292770386
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HTLHALYMZUFPGM-UHFFFAOYSA-N,HTLHALYMZUFPGM,Cc1cccc(NC(=O)Nc2ccc(C)cc2Br)c1,geom_drugs,True,batch5,0.9703129529953004,0.0214200988411903,0.0431988462805748,0.0
HTLLUHMOEFABJF-UHFFFAOYSA-N,HTLLUHMOEFABJF,Cc1cnc(=O)[nH]c1SCc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,1.0,0.0126331532374024,0.0284815989434719,0.0
HTQNTTWSGOYWOJ-UHFFFAOYSA-O,HTQNTTWSGOYWOJ,CN1CC[NH+](CCOC2c3ccccc3CSc3ccc(Cl)cc32)CC1,geom_drugs,True,batch5,0.953302562236786,0.0574919171631336,0.1393262445926666,0.8911755084991455
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HWUMTZXDNKJWRS-UHFFFAOYSA-N,HWUMTZXDNKJWRS,Cn1nccc1NC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,0.8932783007621765,0.02611019089818,0.0438663698732852,0.3161449432373047
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HWURPHFDYPOXCV-UHFFFAOYSA-O,HWURPHFDYPOXCV,CCc1nc(C)cc([NH3+])c1OCc1ccccc1,geom_drugs,True,batch5,0.8454599976539612,0.0569279603660106,0.1597257256507873,0.6484490633010864
HXCVRHGLGHYWFQ-UHFFFAOYSA-N,HXCVRHGLGHYWFQ,O=C1CN=C(c2ccc(Cl)cc2)c2oc3ccccc3c2N1,geom_drugs,True,batch5,0.8413913249969482,0.0,0.0,0.3982325196266174
HXFSYIVDZFWXFS-UHFFFAOYSA-N,HXFSYIVDZFWXFS,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CC1,geom_drugs,True,batch5,0.7076653242111206,0.0,0.0,0.2591904401779175
HXPABTAIMOEMFI-UHFFFAOYSA-N,HXPABTAIMOEMFI,S=c1[nH]nc(CN2CCCCC2)n1-c1ccc(Cl)cc1,geom_drugs,True,batch5,0.9014156460762024,0.0515097677707672,0.1226769313216209,0.0
HXRWKTPKJKOBAB-UHFFFAOYSA-N,HXRWKTPKJKOBAB,Fc1ccccc1NC(=S)NCCc1ccccc1,geom_drugs,True,batch5,0.8235852122306824,0.0,0.0,0.0626011863350868
HXVBLIPOEDILCX-UHFFFAOYSA-N,HXVBLIPOEDILCX,Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.2981077432632446
HYAVOECSBHXBNB-UHFFFAOYSA-N,HYAVOECSBHXBNB,Cc1ccc(CNC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.459771990776062
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HYHSCLDDJSDEQE-UHFFFAOYSA-N,HYHSCLDDJSDEQE,CC(NC(=O)c1ccc(Br)cc1)c1ccccc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.5639996528625488
HYPPQTLTMMAOKR-UHFFFAOYSA-N,HYPPQTLTMMAOKR,O=C(Nc1ccccn1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.3658211529254913
HZIWGOAXOBPQGY-UHFFFAOYSA-N,HZIWGOAXOBPQGY,Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.3604889214038849
HZNWQUICJFQIHM-UHFFFAOYSA-N,HZNWQUICJFQIHM,O=C(Nc1ccncc1)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.845880389213562,0.0130251813679933,0.0275175627321004,0.0
HZVVNFUIEIANJX-UHFFFAOYSA-N,HZVVNFUIEIANJX,Cc1cc(C)cc(C(=O)N2CC(=O)Nc3ccccc32)c1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.8263658881187439
IACKOUDXMVVXPF-UHFFFAOYSA-N,IACKOUDXMVVXPF,CNc1c([N+](=O)[O-])cnn1-c1ccc(F)cc1,geom_drugs,True,batch5,0.995836079120636,0.022569004446268,0.0546057969331741,0.2516518533229828
IADBAOQJLZOMSV-UHFFFAOYSA-N,IADBAOQJLZOMSV,CSc1nsc(SC)c1NC(=O)N1CCCC1,geom_drugs,True,batch5,0.949233889579773,0.0175386760383844,0.0421371273696422,0.0
IARWYJLWBNCZML-UHFFFAOYSA-O,IARWYJLWBNCZML,Cc1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch5,1.0,0.0647941976785659,0.1138193905353546,0.4326791763305664
IASQZEWVUDVHNO-UHFFFAOYSA-N,IASQZEWVUDVHNO,Cn1ccc(NC(=O)Nc2ccc(Cl)cc2)n1,geom_drugs,True,batch5,0.6719930768013,0.0425368808209896,0.0428962185978889,0.3897887766361236
IBGCTMSFAXDDHR-UHFFFAOYSA-N,IBGCTMSFAXDDHR,CC(NC(=O)c1cc(Br)ccc1Br)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
IBHMZLPZYKPFAF-UHFFFAOYSA-N,IBHMZLPZYKPFAF,COC(=O)c1sccc1NC(=O)c1ccc(Cl)s1,geom_drugs,True,batch5,0.6817218661308289,0.00821194332093,0.0467674396932125,0.3152753114700317
IBICGDODLANBBT-UHFFFAOYSA-N,IBICGDODLANBBT,CC(=O)NC(C)c1nc2ccccc2n1C(C)C,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.781718373298645
IBIIBSJZIXXZEQ-UHFFFAOYSA-N,IBIIBSJZIXXZEQ,O=C(CN1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch5,1.0,0.0293923709541559,0.0590805113315582,0.0
IBIYWMUUMKNUCX-UHFFFAOYSA-N,IBIYWMUUMKNUCX,CC(C)CC(=O)NC(=S)Nc1ccc(F)cc1F,geom_drugs,True,batch5,0.676061749458313,0.0,0.0,0.1442577093839645
IBOQCSHSHNNTKP-UHFFFAOYSA-N,IBOQCSHSHNNTKP,Cc1ccccc1OCC(=O)Nc1ccccc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4220070838928222
IBRCECHRODCLCC-UHFFFAOYSA-N,IBRCECHRODCLCC,O=C(O)CN=C1NC2(CCCC2)Cc2ccccc21,geom_drugs,True,batch5,0.2731721699237823,0.1067761108279228,0.1372852921485901,0.311352014541626
IBYHEMQITKVYNX-UHFFFAOYSA-N,IBYHEMQITKVYNX,O=C1NC(c2ccccc2OC(F)F)Oc2ccccc21,geom_drugs,True,batch5,0.9670400023460388,0.0016217018710449,0.0054464321583509,0.5471442341804504
ICFQVBLKMFUCBQ-UHFFFAOYSA-N,ICFQVBLKMFUCBQ,CCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,geom_drugs,True,batch5,1.0,0.0402429141104221,0.0916829034686088,0.5731427669525146
ICMWWNHDUZJFDW-CCTJMHFWSA-N,ICMWWNHDUZJFDW,C[C@]12C/C(=C\O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch5,1.0,0.0,0.0,0.933237850666046
ICMWWNHDUZJFDW-DHODBPELSA-N,ICMWWNHDUZJFDW,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch5,1.0,0.0,0.0,0.933237850666046
ICPGIBOUOUKJRO-AATRIKPKSA-N,ICPGIBOUOUKJRO,O=c1nc(/C=C/c2ccccc2C(F)(F)F)cc(C(F)(F)F)[nH]1,geom_drugs,True,batch5,1.0,0.0219208113849163,0.022786945104599,0.5571081042289734
ICSKHOAUBCCXPR-BQYQJAHWSA-N,ICSKHOAUBCCXPR,COC(=O)/C=C(\C)NC(=O)c1ccc(F)cc1,geom_drugs,True,batch5,0.6979365348815918,0.0254352670162916,0.0446703061461448,0.3753570318222046
ICYGBHBENYRPIZ-UHFFFAOYSA-N,ICYGBHBENYRPIZ,CCn1cc(Br)c(C(=O)Nc2cccc(Cl)c2)n1,geom_drugs,True,batch5,0.7076653242111206,0.0,0.0,0.4201892912387848
IDAUKGQKTOZHBF-UHFFFAOYSA-N,IDAUKGQKTOZHBF,Cc1cccc(C(C)(C)C)c1OCCn1ccnc1,geom_drugs,True,batch5,1.0,0.0206324867904186,0.1923369914293289,0.7995486259460449
IEHILFXKSNAPPZ-UHFFFAOYSA-N,IEHILFXKSNAPPZ,Cc1ccccc1S(=O)(=O)NC1=NCCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
IEIUYVSVIFBNHQ-CXUHLZMHSA-N,IEIUYVSVIFBNHQ,O/N=C/c1ccccc1OCc1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.0479721538722515,0.1443591266870498,0.5928948521614075
IEKTVSQDBQUXRL-DHDCSXOGSA-N,IEKTVSQDBQUXRL,O=C(Cc1ccccc1)N/N=C\c1ccc(Br)o1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.0
IEPNMYCWMADKIL-UHFFFAOYSA-N,IEPNMYCWMADKIL,CNC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1,geom_drugs,True,batch5,0.598231315612793,0.0,0.0,0.0
IERSTYASGPBJOH-UHFFFAOYSA-N,IERSTYASGPBJOH,O=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1,geom_drugs,True,batch5,0.3728773891925812,0.0387155301868915,0.0413190536201,0.3408481776714325
IFEWVFIMIVZVSE-UHFFFAOYSA-N,IFEWVFIMIVZVSE,COCCNC(=S)N(c1ccccc1)C(C)C,geom_drugs,True,batch5,0.8235852122306824,0.0,0.0,0.0
IFNLFJLUYQMTKG-UHFFFAOYSA-N,IFNLFJLUYQMTKG,Cc1sc2nc(CN3CCOCC3)nc(Cl)c2c1C,geom_drugs,True,batch5,0.8333140015602112,0.0487440675497055,0.13482266664505,0.6613675355911255
IFNVYLKEBCSIFO-UHFFFAOYSA-N,IFNVYLKEBCSIFO,O=S(=O)(Cc1ccccc1)Nc1ccc(F)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0542777180671691
IFSDBXYHBLTLHO-UHFFFAOYSA-N,IFSDBXYHBLTLHO,CCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,geom_drugs,True,batch5,0.8195165395736694,0.0202517602592706,0.0439308919012546,0.0
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IGIJSKNQHSZMCV-UHFFFAOYSA-N,IGIJSKNQHSZMCV,N#CC1=C(N)N(c2ccccc2F)C2=C(CCCC2)C1(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,0.6229586601257324,3.9100592402974144e-05,0.0123919229954481,0.4078139960765838
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IPASUAYDNZLYOE-UHFFFAOYSA-N,IPASUAYDNZLYOE,CC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5780463814735413
IPDZZZRJXXXVQA-UHFFFAOYSA-N,IPDZZZRJXXXVQA,CC(C)CNC(=S)NC(=O)c1ccc(F)cc1,geom_drugs,True,batch5,0.8495286703109741,0.0,0.0,0.1463908553123474
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IZAGUXIIWSKARZ-UHFFFAOYSA-N,IZAGUXIIWSKARZ,CSc1ccccc1C(=O)NC1CCSc2ccccc21,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.1341533958911895
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JIJPVRICJADSCO-UHFFFAOYSA-N,JIJPVRICJADSCO,Cc1ccc(C2=NNC3(CCOC(C)(C)C3)S2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5482125878334045
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JIVZHUVGPBDKFX-UHFFFAOYSA-N,JIVZHUVGPBDKFX,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1,geom_drugs,True,batch5,0.7336087822914124,0.0008810205035842,0.0470200665295124,0.0411182157695293
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JJKLEAVVUINZLX-UHFFFAOYSA-N,JJKLEAVVUINZLX,CC(C)NS(=O)(=O)c1ccc2c3c(cccc13)CC2,geom_drugs,True,batch5,0.7498234510421753,0.0,0.0,0.0
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JKCKIMJFFGXHTG-UHFFFAOYSA-N,JKCKIMJFFGXHTG,CC(=O)c1ccc(NC(=O)C2CCCO2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
JKJGEBUSXAXLHT-UHFFFAOYSA-N,JKJGEBUSXAXLHT,CCCC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
JKYGQEBBBWTAHT-UHFFFAOYSA-N,JKYGQEBBBWTAHT,CC1C=CCC2C(=O)N(c3cc(Cl)ccc3O)C(=O)C12,geom_drugs,True,batch5,1.0,0.0,0.0,0.7551966309547424
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JMXLIKSHXHBILM-UHFFFAOYSA-N,JMXLIKSHXHBILM,Cc1nc2ccccc2n1CC(=O)NC1CCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5094019174575806
JNBHWDRNHXYUJA-UHFFFAOYSA-N,JNBHWDRNHXYUJA,O=C(NCc1ccncc1)Nc1ccccc1,geom_drugs,True,batch5,0.9192217588424684,0.0206846334040164,0.0420083925127983,0.0
JNFRBUVYSXYFAG-UHFFFAOYSA-O,JNFRBUVYSXYFAG,OCC[NH2+]Cc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch5,1.0,0.0232450235635042,0.1375491321086883,0.0
JNODQFNWMXFMEV-UHFFFAOYSA-O,JNODQFNWMXFMEV,Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CC[NH+](C)C1,geom_drugs,True,batch5,0.9751774072647096,0.0008089421316981,0.1486962437629699,0.1504826247692108
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JNVPQRBYDONCFS-UHFFFAOYSA-N,JNVPQRBYDONCFS,CNC(=S)Nc1cc2oc3ccccc3c2cc1OC,geom_drugs,True,batch5,1.0,0.0,0.0,0.5458548665046692
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JOHVBSNOQSCAAQ-UHFFFAOYSA-N,JOHVBSNOQSCAAQ,Cc1cc(Br)c2c(c1)C(O)(N1CCCCC1C)C(=O)N2,geom_drugs,True,batch5,1.0,0.0,0.0,0.2341531366109848
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JPNMQJFTAFUPFW-UHFFFAOYSA-N,JPNMQJFTAFUPFW,CNC(=O)c1ccsc1NC(=O)c1ccccc1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.2889857888221741
JPPUUZHXXFEOQF-UHFFFAOYSA-N,JPPUUZHXXFEOQF,CC1CC(=O)c2cnc(Nc3ccccc3)nc2C1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.1660008281469345
JPYRABQDGGGWPQ-UHFFFAOYSA-N,JPYRABQDGGGWPQ,Cc1ccc(C)c(C(C)NC(=O)C2CCCO2)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.565055251121521
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JQIWLXBADGAZCI-UHFFFAOYSA-N,JQIWLXBADGAZCI,Nc1nc(Sc2ccc(C(F)(F)F)cn2)n[nH]1,geom_drugs,True,batch5,0.59416264295578,0.0007059244089759,0.0114444345235824,0.0404575988650321
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JQNVJDMZFWGJNA-CLTKARDFSA-N,JQNVJDMZFWGJNA,NC1=NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1,geom_drugs,True,batch5,0.4944573938846588,0.0,0.0,0.4555334150791168
JQPRWNFWMSGCNX-UHFFFAOYSA-O,JQPRWNFWMSGCNX,c1csc(COc2ccccc2C[NH2+]C2CCCCC2)c1,geom_drugs,True,batch5,0.7457547783851624,0.0101560922339558,0.1105361729860305,0.2671228945255279
JQUSXPXUPFNCJK-UHFFFAOYSA-N,JQUSXPXUPFNCJK,O=C(Nc1ccc(Cl)cc1)OCc1ccccn1,geom_drugs,True,batch5,0.8454599976539612,0.0422078743577003,0.0439209900796413,0.3059863448143005
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JRRPIBNLDTXMLD-BZFQTPOWSA-N,JRRPIBNLDTXMLD,C=CCNC(=O)C12CCC(C)(C(=O)[C@H]1Br)C2(C)C,geom_drugs,True,batch5,0.8235852122306824,0.0,0.0,0.7202593088150024
JRRPIBNLDTXMLD-UHFFFAOYSA-N,JRRPIBNLDTXMLD,C=CCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,geom_drugs,True,batch5,0.8235852122306824,0.0,0.0,0.7202593088150024
JRUYBHHBBGZBGS-UHFFFAOYSA-N,JRUYBHHBBGZBGS,CCOC(=O)c1c(N)n[nH]c1-c1ccccc1,geom_drugs,True,batch5,0.7935730814933777,0.0068051344715058,0.0461722165346145,0.1802330166101455
JRWPIHHRIVVVNI-UHFFFAOYSA-N,JRWPIHHRIVVVNI,Cc1cc(N=NC(=O)c2ccccc2)ccc1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.3660899698734283
JRXUSHPHUUNPCF-UHFFFAOYSA-N,JRXUSHPHUUNPCF,C=CCNc1cnn(-c2ccccc2)c(=O)c1Cl,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.7191953063011169
JSFSSDXOQKVJHV-UHFFFAOYSA-N,JSFSSDXOQKVJHV,Cn1nc(-c2ccccc2)c(C(O)c2ccccc2C(F)(F)F)c1Cl,geom_drugs,True,batch5,1.0,0.0041729263029992,0.0096771083772182,0.2148448675870895
JSHYRZACZWUDIZ-UHFFFAOYSA-N,JSHYRZACZWUDIZ,COc1ccc(Cl)cc1Nc1nc(C)cc(=O)[nH]1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.4917515516281128
JSKSREXPGOAYSY-QSFXBCCZSA-N,JSKSREXPGOAYSY,Cc1ccc(-n2cccn2)c([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)c1,geom_drugs,True,batch5,1.0,0.0422841794788837,0.129853218793869,0.0
JSORPOBXBHIXLE-UHFFFAOYSA-N,JSORPOBXBHIXLE,CCc1sc(C(=O)Nc2nc(C)cs2)cc1C,geom_drugs,True,batch5,0.7416861057281494,0.0,0.0,0.3399081826210022
JSOZEJTVDBMXOY-UHFFFAOYSA-N,JSOZEJTVDBMXOY,O=C(NNC(=S)Nc1ccc(F)c(Cl)c1)C1CC1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.638106107711792
JSVDKDKIATWWLM-UHFFFAOYSA-N,JSVDKDKIATWWLM,Cc1ccccc1CC(=O)NC1CCN(C)CC1,geom_drugs,True,batch5,1.0,0.0876106992363929,0.1327878385782241,0.6738077998161316
JTGNGCIGAYRRAG-UHFFFAOYSA-N,JTGNGCIGAYRRAG,Cc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch5,1.0,0.0628059729933738,0.1490290760993957,0.0
JTHPEOLIMNPVGT-UHFFFAOYSA-N,JTHPEOLIMNPVGT,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2cc(C)c(C)cc21,geom_drugs,True,batch5,0.94516521692276,0.003645080840215,0.0219256933778524,0.3070650994777679
JTHRQQGJOBUXAL-UHFFFAOYSA-N,JTHRQQGJOBUXAL,CC1=NC(C#N)=C(C#N)NC(c2c(F)cccc2Cl)C1,geom_drugs,True,batch5,0.8839848637580872,0.0,0.0,0.1534887850284576
JTPUUUPRKABQHJ-UHFFFAOYSA-N,JTPUUUPRKABQHJ,O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,geom_drugs,True,batch5,1.0,0.0055444352328777,0.0068790423683822,0.1155061721801757
JTQMBXAASJHVCG-UHFFFAOYSA-N,JTQMBXAASJHVCG,COc1ccc(CC(C)Nc2ccccc2F)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6535635590553284
JTRCPGGTTFBNGQ-CXUHLZMHSA-N,JTRCPGGTTFBNGQ,COc1ccc(Br)cc1/C=N/Nc1ccccn1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.0
JUATYUIPUIQTHK-NTEUORMPSA-N,JUATYUIPUIQTHK,O=C1Nc2ccccc2S/C1=C/Nc1cccc(Cl)c1,geom_drugs,True,batch5,0.9151530861854552,0.0,0.0,0.8893753290176392
JUMSUVHHUVPSOY-UHFFFAOYSA-N,JUMSUVHHUVPSOY,O=C(C=Cc1ccccc1)c1ccc(O)cc1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.8462135791778564
JURAJZURSVSKSE-UHFFFAOYSA-N,JURAJZURSVSKSE,Cc1cccc(NCN2C(=O)c3ccccc3C2=O)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.314442902803421
JUZJTECMEVYXOJ-UHFFFAOYSA-N,JUZJTECMEVYXOJ,CC(NC(=O)c1ccccc1)c1ccc(Br)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3489970266819
JVBPGGUTMMPPPF-UHFFFAOYSA-N,JVBPGGUTMMPPPF,N#Cc1c(Nc2ccccc2)c(C=O)c[nH]c1=O,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.311723381280899
JVEZXXUSPXUBBV-UHFFFAOYSA-N,JVEZXXUSPXUBBV,O=C(CN1CCc2ccccc2C1)Nc1ccccc1F,geom_drugs,True,batch5,1.0,0.0,0.0,0.0063135083764791
JVFWIZULPZDEPG-UHFFFAOYSA-N,JVFWIZULPZDEPG,O=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21,geom_drugs,True,batch5,0.9192217588424684,0.014682344160974,0.0482428558170795,0.4345078468322754
JVHUHDPYZDJOSP-UHFFFAOYSA-N,JVHUHDPYZDJOSP,Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0152356084436178,0.0436832830309867,0.2253695428371429
JVLNSNWFBDELBU-UHFFFAOYSA-N,JVLNSNWFBDELBU,CN(C)C1NC(=O)c2cc(-c3ccccc3)sc2N1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.6297627091407776
JVVXZOOGOGPDRZ-UHFFFAOYSA-N,JVVXZOOGOGPDRZ,CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C,geom_drugs,True,batch5,1.0,0.0270275995135307,0.1396217048168182,0.4498352408409118
JVXKIEQCEPIDGY-UHFFFAOYSA-N,JVXKIEQCEPIDGY,Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1C,geom_drugs,True,batch5,0.9970521926879884,0.0240219179540872,0.0425821766257286,0.3557177484035492
JVZCGWBKPKSNPE-UHFFFAOYSA-N,JVZCGWBKPKSNPE,Cc1ccc(SCCC(=O)NC(C)(C)C)cc1,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.5102386474609375
JWEFANVNEHLLDH-UHFFFAOYSA-N,JWEFANVNEHLLDH,Cc1c(Cl)cccc1NC(=S)NCc1ccccc1Cl,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.4309239983558655
JWGAGOHCBBTLMN-UHFFFAOYSA-N,JWGAGOHCBBTLMN,Cc1cnc(NC(=O)Nc2ccc(Cl)cc2)s1,geom_drugs,True,batch5,0.6460495591163635,0.0436883345246315,0.0442910864949226,0.3790076076984405
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JWZDVHOHVLYPHU-NXVVXOECSA-N,JWZDVHOHVLYPHU,O/N=C(\c1ccc2c(c1)OCCO2)C1CCCCC1,geom_drugs,True,batch5,0.9711086750030518,0.1207107678055763,0.1847542077302932,0.4392622411251068
JXDXGMHMDHIKCO-UHFFFAOYSA-N,JXDXGMHMDHIKCO,Oc1ccc(N=Nc2ccc(Br)cc2)c(O)c1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.0859324559569358
JXIYETMIUPXRAJ-UHFFFAOYSA-N,JXIYETMIUPXRAJ,O=C(Nc1cccc(C(F)(F)F)c1)c1sc(Cl)nc1C(F)(F)F,geom_drugs,True,batch5,0.7721186280250549,0.0024103056639432,0.0120239900425076,0.1964002251625061
JXPZTYGADJOYTJ-UHFFFAOYSA-N,JXPZTYGADJOYTJ,O=C(Nc1ccncc1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch5,0.9581670165061952,0.021483052521944,0.0432738661766052,0.0
JXWYZJGIMDUFHO-UHFFFAOYSA-N,JXWYZJGIMDUFHO,Cc1ccccc1C(=O)Nc1c2c(nc3ccccc13)CCCC2,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.3095545768737793
JXYJXIFBZNKALM-UHFFFAOYSA-N,JXYJXIFBZNKALM,O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1Cc1ccccc1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.4167661368846893
JYJUAOUFEZVSQN-UHFFFAOYSA-N,JYJUAOUFEZVSQN,CC(C)CNc1c(N)c(=O)oc2ccccc12,geom_drugs,True,batch5,0.7676295638084412,0.0098778326064348,0.0478992350399494,0.2565893232822418
JYQSOZQQJFNJJJ-UHFFFAOYSA-O,JYQSOZQQJFNJJJ,CCN1CC[NH+](c2nc(-c3ccccc3Cl)nc3ccccc23)CC1,geom_drugs,True,batch5,0.9289505481719972,0.0006029936484992,0.1251713931560516,0.0424724966287612
JZASYFWAMSVHGM-UHFFFAOYSA-N,JZASYFWAMSVHGM,COc1ccc2c(c1)NP(=S)(Oc1ccccc1)N2,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.2954023778438568
JZCXESAQQOJVCM-UHFFFAOYSA-N,JZCXESAQQOJVCM,S=C(NCc1cccnc1)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.0
JZFPYUNJRRFVQU-UHFFFAOYSA-N,JZFPYUNJRRFVQU,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,1.0,0.0010969552677124,0.0120905404910445,0.2329937219619751
JZLNIFKORFYWPF-UHFFFAOYSA-N,JZLNIFKORFYWPF,CCNC(=S)NCc1ccc2[nH]c(C)cc2c1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.0929279550909996
JZPFBYGLYSLYFL-RIYZIHGNSA-N,JZPFBYGLYSLYFL,Cc1ccc(/C=N/NC(=O)c2ccccn2)o1,geom_drugs,True,batch5,0.6938678622245789,0.0,0.0,0.0
JZRONZHPJVGIEH-UHFFFAOYSA-N,JZRONZHPJVGIEH,COc1ccccc1C(=O)NC(C)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KAEGOZXQAOCNHK-UHFFFAOYSA-N,KAEGOZXQAOCNHK,CC1=CC(C)C2C(=O)N(c3ccccc3)NC(=O)C2C1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.3353663086891174
KAEKDAGXGBKJLT-UHFFFAOYSA-N,KAEKDAGXGBKJLT,Cc1[nH]c2ccccc2c1C(=O)CN1CCCC(C)C1,geom_drugs,True,batch5,1.0,0.0373197682201862,0.1323748230934143,0.0
KALGDOIBBAGTAY-UHFFFAOYSA-N,KALGDOIBBAGTAY,Nc1ccc(C23CC4CC(CC(CO)(C4)C2)C3)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.8669058680534363
KAMDRDMOIHSXAL-UHFFFAOYSA-N,KAMDRDMOIHSXAL,O=[N+]([O-])c1cnccc1Nc1ccc(Cl)cc1,geom_drugs,True,batch5,0.8073705434799194,0.0276445373892784,0.0509934015572071,0.4987684786319732
KAMYXZWXUXQEAD-UHFFFAOYSA-N,KAMYXZWXUXQEAD,CCc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.553922712802887
KASJAHNEUJSZQP-UHFFFAOYSA-N,KASJAHNEUJSZQP,COC(=O)c1c(C)nn(-c2ccccc2)c1N,geom_drugs,True,batch5,0.86733478307724,0.0390493012964725,0.0468454882502555,0.7061143517494202
KBEYYNMHHDIIHQ-CMDGGOBGSA-N,KBEYYNMHHDIIHQ,CCN1C(=O)/C(=C\N2CCN(C)CC2)SC1=S,geom_drugs,True,batch5,0.949233889579773,0.0673583596944809,0.1364141553640365,0.3943144381046295
KBINWAMUARSJPG-YFHOEESVSA-N,KBINWAMUARSJPG,O=C1NCCN/C1=C\C(=O)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.0
KBJLPKYOMLJEHI-UHFFFAOYSA-N,KBJLPKYOMLJEHI,Cc1cc(C(=O)CSc2ccccc2)cc(C)c1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.1438630074262619
KBRHMOXICLSVTL-UHFFFAOYSA-N,KBRHMOXICLSVTL,CC(NC(=O)c1ccccc1N)c1ccccc1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.0
KBTHNNVIBNKOBX-UHFFFAOYSA-N,KBTHNNVIBNKOBX,NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccc(F)c1,geom_drugs,True,batch5,0.8183004260063171,3.2674961403245106e-05,0.0123032378032803,0.1811851561069488
KCJSRFXVABQXRY-UHFFFAOYSA-N,KCJSRFXVABQXRY,C=C(C)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.306126594543457
KCKDGTWYHOHJBD-RIYZIHGNSA-N,KCKDGTWYHOHJBD,Cc1cc(C)nc(N/N=C/c2ccncc2)n1,geom_drugs,True,batch5,0.7238799929618835,0.0,0.0,0.0683077797293663
KCMMFCBQZYILID-UHFFFAOYSA-N,KCMMFCBQZYILID,CC(C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCCC1,geom_drugs,True,batch5,1.0,0.111592411994934,0.1412634402513504,0.8209352493286133
KCOISEZNGBXGMD-UHFFFAOYSA-O,KCOISEZNGBXGMD,CCCOc1ccc(C2=CSC3=NCC[NH+]23)cc1,geom_drugs,True,batch5,1.0,0.0233076680451631,0.1156419664621353,0.643369734287262
KCVBFGIOTMADBV-UHFFFAOYSA-N,KCVBFGIOTMADBV,CCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C,geom_drugs,True,batch5,0.5970152020454407,0.0,0.0,0.4520424604415893
KDFJCXJFHLCCRU-UHFFFAOYSA-N,KDFJCXJFHLCCRU,CC(O)(c1ccccc1)C(c1ccccc1)C1CCCCN1,geom_drugs,True,batch5,1.0,0.0944264456629753,0.1384512335062027,0.6033302545547485
KDINDFARRDVWAD-UHFFFAOYSA-N,KDINDFARRDVWAD,CC(=O)NCCOc1cccc2cccnc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.4219517409801483
KDQWNNPVCBUWRB-UHFFFAOYSA-N,KDQWNNPVCBUWRB,C=C(C)CC1(NC(C)c2ccccc2)CCCCC1,geom_drugs,True,batch5,0.9232904314994812,0.1166013404726982,0.1180861666798591,0.6972182989120483
KDRBTENOJOWZBC-UHFFFAOYSA-N,KDRBTENOJOWZBC,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1C,geom_drugs,True,batch5,0.8714034557342529,0.012984924018383,0.0748882591724395,0.2761168181896209
KDYGYWQAKAIKPR-UHFFFAOYSA-N,KDYGYWQAKAIKPR,CCCn1c(=N)n(CC(=O)O)c2ccccc21,geom_drugs,True,batch5,0.520400881767273,0.0376847721636295,0.0473790764808654,0.347322553396225
KECVYBAUBFEMBT-UHFFFAOYSA-N,KECVYBAUBFEMBT,CCOC(=O)c1c(N)sc2c1CCC(CC)C2,geom_drugs,True,batch5,1.0,0.0225692428648471,0.0452881194651126,0.0
KEFPCGXODAAGLR-UHFFFAOYSA-N,KEFPCGXODAAGLR,CCN(CC)CC(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch5,1.0,0.0377285704016685,0.1267883479595184,0.0
KERLEOIXXXEECL-UHFFFAOYSA-N,KERLEOIXXXEECL,Cc1noc(-c2ccccc2)c1C1(O)CCCCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KEUFFISILHOPIT-UHFFFAOYSA-N,KEUFFISILHOPIT,CCCCc1c(CCC)c(=N)c2ccccc2n1C,geom_drugs,True,batch5,1.0,0.0062910835258662,0.1464657932519912,0.2588982880115509
KEWKHWSOEKBVJT-DEDYPNTBSA-N,KEWKHWSOEKBVJT,FC(F)(F)c1ccccc1NC(=S)N/N=C1\CC2CC=CC12,geom_drugs,True,batch5,0.8973469734191895,0.0025514406152069,0.012411804869771,0.497757226228714
KFFAKWRRVWWSLL-UHFFFAOYSA-N,KFFAKWRRVWWSLL,CSc1nc(Cl)cc(Nc2ccc(O)cc2)n1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.9638766646385192
KFGFMTOKVSTESI-UHFFFAOYSA-N,KFGFMTOKVSTESI,Cc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1,geom_drugs,True,batch5,1.0,0.0167919676750898,0.0440260134637355,0.710982620716095
KFJHOVMZQHKPOG-NTEUORMPSA-N,KFJHOVMZQHKPOG,C/C(=N\NC(=O)c1cccs1)c1ccncc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0
KFRGDVNNAPFDCF-UHFFFAOYSA-N,KFRGDVNNAPFDCF,CC(=O)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch5,0.9711086750030518,0.0918273478746414,0.147390216588974,0.9195570945739746
KFZOAGASAIYUTQ-UHFFFAOYSA-N,KFZOAGASAIYUTQ,CC1(C)C2(C#N)C(N)=NC3(OCCO3)C12C#N,geom_drugs,True,batch5,0.47258260846138,0.0,0.0,0.6094162464141846
KGDQRWDMFNBNTH-UHFFFAOYSA-N,KGDQRWDMFNBNTH,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1sccc1C,geom_drugs,True,batch5,0.6079601049423218,0.0026981658302247,0.1409447640180587,0.4391767084598541
KGFJYCDTAMUZNR-UHFFFAOYSA-N,KGFJYCDTAMUZNR,Cc1c(Cl)cccc1NC(=S)NCc1cccs1,geom_drugs,True,batch5,0.8592575192451477,0.0,0.0,0.0
KGKAWEGBSNFGMT-UHFFFAOYSA-N,KGKAWEGBSNFGMT,CSc1cccc(NC(=O)Nc2ccccc2)c1,geom_drugs,True,batch5,0.7716982960700989,0.0090014822781085,0.0442408733069896,0.2609769403934479
KHIYXJSRXXRWGN-UHFFFAOYSA-N,KHIYXJSRXXRWGN,Cc1c(-c2ccco2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch5,0.7757669687271118,0.0030991239473223,0.0999490022659301,0.0365916825830936
KHJIADKXPXTFQQ-UHFFFAOYSA-N,KHJIADKXPXTFQQ,NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3392924070358276
KHLWKNKJEBRTHL-UHFFFAOYSA-N,KHLWKNKJEBRTHL,Cc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.9807538986206056
KHQXJRWJHCVXGZ-UHFFFAOYSA-N,KHQXJRWJHCVXGZ,Cc1cc(C)c(C)c(OCCCn2ccnc2)c1,geom_drugs,True,batch5,1.0,0.1885248869657516,0.1930206418037414,0.6330323815345764
KHQZSUXWJWCJLL-UHFFFAOYSA-N,KHQZSUXWJWCJLL,O=[N+]([O-])c1ccc(Cl)cc1CN1CCCCCC1,geom_drugs,True,batch5,0.953302562236786,0.0468948930501937,0.1352194398641586,0.0
KHWMXALDGHPVGM-UHFFFAOYSA-N,KHWMXALDGHPVGM,O=C(Nc1cccc(Cl)c1)NC1CC2CCC1C2,geom_drugs,True,batch5,0.9014156460762024,0.0170857738703489,0.0439274609088897,0.0
KHWXWKRNQJVKFC-UHFFFAOYSA-N,KHWXWKRNQJVKFC,COC(=O)c1ccsc1NC(=O)c1ccc(Cl)s1,geom_drugs,True,batch5,0.58201664686203,0.0043312394991517,0.0471796728670597,0.1887127608060836
KIIVDKWRWQKMOG-UHFFFAOYSA-N,KIIVDKWRWQKMOG,CC(C)(C)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KILAMDRZWNVWOQ-MDWZMJQESA-N,KILAMDRZWNVWOQ,CC(=O)N/N=C(\C)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.0
KILDDABAUQNOMB-UHFFFAOYSA-N,KILDDABAUQNOMB,CCc1ccccc1NC(=O)Nc1cc(F)ccc1F,geom_drugs,True,batch5,1.0,0.0208227112889289,0.041808396577835,0.0
KIOXXESLIGTOSR-UHFFFAOYSA-N,KIOXXESLIGTOSR,NC(=O)c1cccnc1Oc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.1469078212976455
KIQZZJSJAWMGKI-UHFFFAOYSA-O,KIQZZJSJAWMGKI,O=C(C[NH+]1CCCC1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,1.0,0.1317439526319503,0.1441526114940643,0.6343549489974976
KIXCLOXRBQEGGX-UHFFFAOYSA-N,KIXCLOXRBQEGGX,COc1ccc(CNC(=O)Cc2cccs2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4975039362907409
KIXXHLWVEHZYAI-UHFFFAOYSA-N,KIXXHLWVEHZYAI,CCC1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-],geom_drugs,True,batch5,1.0,0.0,0.0,0.700570285320282
KIXYIVXVBMJTJS-UHFFFAOYSA-N,KIXYIVXVBMJTJS,CC1(C)C(c2ccccc2)=NC(c2ccc(F)cc2)N1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.2450066804885864
KIYYTNZTMXTARW-UHFFFAOYSA-N,KIYYTNZTMXTARW,CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch5,0.9443694949150084,0.0226629264652729,0.0417500473558902,0.3919999301433563
KJHFOKLYIDHBEJ-UHFFFAOYSA-N,KJHFOKLYIDHBEJ,COc1ccc(CNc2cccc(F)c2)cc1Br,geom_drugs,True,batch5,0.9698926210403442,0.0,0.0,0.6444811820983887
KJNDIWBXKRQJHC-UHFFFAOYSA-N,KJNDIWBXKRQJHC,CN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1,geom_drugs,True,batch5,1.0,0.0335659012198448,0.138009563088417,0.0
KJOYVHWQVBKBBJ-UHFFFAOYSA-N,KJOYVHWQVBKBBJ,Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1,geom_drugs,True,batch5,0.6201061010360718,0.0209779180586338,0.0436552986502647,0.0
KKDKAWKYGCUOGR-UHFFFAOYSA-N,KKDKAWKYGCUOGR,Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C,geom_drugs,True,batch5,0.9934038519859314,0.0088237421587109,0.0100054908543825,0.0
KKDWZHGVYHQLIP-UHFFFAOYSA-N,KKDWZHGVYHQLIP,CCn1ncc(Br)c1C(=O)Nc1ncc(C)s1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.6776930689811707
KKMQHNYYZJQPDS-UHFFFAOYSA-N,KKMQHNYYZJQPDS,CCC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.3934487402439117
KKNFCXADGGSAHU-UHFFFAOYSA-N,KKNFCXADGGSAHU,Cc1ccc(C)c(C(C)NC(=O)c2ccccc2Br)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KKNJEDSCDKBVQZ-UHFFFAOYSA-N,KKNJEDSCDKBVQZ,CCOCCCNC(=O)Cc1ccc(F)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KKOVVSSAMCXBED-UHFFFAOYSA-N,KKOVVSSAMCXBED,O=c1c2[nH]c3ccccc3c2ncn1C1CCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3673362731933594
KKTPCHHUTQCTMD-UHFFFAOYSA-N,KKTPCHHUTQCTMD,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KLBQZWRITKRQQV-MRXNPFEDSA-N,KLBQZWRITKRQQV,CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2,geom_drugs,True,batch5,0.6979365348815918,0.0002361028891755,0.1244985535740852,0.0
KLGQSVMIPOVQAX-UHFFFAOYSA-N,KLGQSVMIPOVQAX,Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,geom_drugs,True,batch5,1.0,3.565820588846691e-05,0.0120490100234746,0.199726715683937
KLLJJRPAXNCRMB-UHFFFAOYSA-N,KLLJJRPAXNCRMB,CCCC(=O)Nc1sc2c(c1C#N)CCCC2,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.5683069825172424
KLMPESFPQQDIQC-UHFFFAOYSA-N,KLMPESFPQQDIQC,COC(=O)c1cc(C)sc1NC(=O)c1ccco1,geom_drugs,True,batch5,0.59416264295578,0.0049639395438134,0.0476410165429115,0.1871487647294998
KLQXWCKMMSVBEF-UHFFFAOYSA-N,KLQXWCKMMSVBEF,CC1(C)Cc2cccc(C(=O)Nc3ccncc3)c2O1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.0
KLSYDEQCWSRPKR-UHFFFAOYSA-N,KLSYDEQCWSRPKR,O=C1C=C(NCC2CCCO2)C2(CCCCC2)O1,geom_drugs,True,batch5,0.7757669687271118,0.0226675439625978,0.04618751257658,0.7519057393074036
KLVRHZIOWMWJOC-JXMROGBWSA-N,KLVRHZIOWMWJOC,CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1,geom_drugs,True,batch5,0.8932783007621765,0.0418642871081829,0.0425769537687301,0.5770308375358582
KLXLGIAAQJGJFA-UHFFFAOYSA-N,KLXLGIAAQJGJFA,CC(CNC(=O)c1ccccc1Cl)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4608509838581085
KLXUKLYHPBIMHM-UHFFFAOYSA-N,KLXUKLYHPBIMHM,Cc1cnc(NC(=O)Cc2ccc(C)c(C)c2)s1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5696814060211182
KLYBZSFNZCMXPR-UHFFFAOYSA-N,KLYBZSFNZCMXPR,CCOCC(=O)Nc1nc2ccc(C)cc2s1,geom_drugs,True,batch5,0.7416861057281494,0.0,0.0,0.215398371219635
KMBJXOGZAYBDSM-UHFFFAOYSA-N,KMBJXOGZAYBDSM,O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.7926418781280518
KMZLQPLMSQBZOY-UHFFFAOYSA-N,KMZLQPLMSQBZOY,COc1ccc2nc(C)cc(SCC(=O)O)c2c1,geom_drugs,True,batch5,0.7457547783851624,0.0359695740044117,0.1541882455348968,0.0
KMZMSABQJYKKBU-UHFFFAOYSA-N,KMZMSABQJYKKBU,O=C(COC(=O)c1c(F)cccc1F)c1ccc[nH]1,geom_drugs,True,batch5,0.968676507472992,0.0235694926232099,0.0478650070726871,0.0
KNAYUGWIXSDDAM-AKDYQPJCSA-N,KNAYUGWIXSDDAM,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch5,0.94516521692276,0.0216867476701736,0.0575321316719055,0.7519223093986511
KNBLMVCXJKGMQR-UHFFFAOYSA-N,KNBLMVCXJKGMQR,O=C(NNC(=O)c1ccccc1Br)c1cccs1,geom_drugs,True,batch5,0.9184260368347168,0.0,0.0,0.3296696245670318
KNCDPROEWFUTIJ-QINSGFPZSA-N,KNCDPROEWFUTIJ,COc1ccc(N/N=C2/CCCCC2=O)cc1,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.6612416505813599
KNGBKWWRIIQJDE-UHFFFAOYSA-N,KNGBKWWRIIQJDE,Cc1nn(C)cc1CNC(=O)c1ccc(F)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3185330331325531
KNOGJOJWLPDNRE-UHFFFAOYSA-N,KNOGJOJWLPDNRE,CC(c1n[nH]c(=S)n1-c1ccc(F)cc1)N1CCCCC1,geom_drugs,True,batch5,0.953302562236786,0.0682705715298652,0.1286166459321975,0.8191099166870117
KNTZMAYDEMUNCX-UHFFFAOYSA-O,KNTZMAYDEMUNCX,C[NH+](C)CCCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch5,0.8454599976539612,0.1143739148974418,0.134917065501213,0.8154401779174805
KNXUHOBQBZDZKL-UHFFFAOYSA-N,KNXUHOBQBZDZKL,CC1CN=C(N(C(=S)Nc2ccccc2)c2cccc(C(F)(F)F)c2)S1,geom_drugs,True,batch5,0.598231315612793,0.0024090269580483,0.012558726593852,0.7162778377532959
KNZUCLHMNXFKHV-UHFFFAOYSA-N,KNZUCLHMNXFKHV,S=C(NNc1cccc(Cl)c1)NC1CCCCC1,geom_drugs,True,batch5,0.8017104268074036,0.0,0.0,0.0
KOHHTUXCTXMWKY-UHFFFAOYSA-N,KOHHTUXCTXMWKY,Cc1ccc(NC(=O)NC2CCCCC2)c(C)c1,geom_drugs,True,batch5,0.9232904314994812,0.018552454188466,0.0425698421895504,0.0
KOHXVVACOFWROT-UHFFFAOYSA-N,KOHXVVACOFWROT,O=S1(=O)NC(=NCc2ccccc2)c2ccccc21,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.0496622510254383
KOKVUYSIDJBJSW-UHFFFAOYSA-N,KOKVUYSIDJBJSW,O=C(Nn1cnnc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.2512246966361999
KONMPUMBYXHAHL-UHFFFAOYSA-N,KONMPUMBYXHAHL,COc1ccc(Br)c(C(=O)Nc2cccc(Cl)c2Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3451448678970337
KOVTYUSPIUSMTI-UHFFFAOYSA-N,KOVTYUSPIUSMTI,C=CCOc1ccccc1CNc1cccc(F)c1,geom_drugs,True,batch5,0.9698926210403442,0.0,0.0,0.5952819585800171
KPIHRCJUUUOYGO-UHFFFAOYSA-N,KPIHRCJUUUOYGO,CC(C)Cn1c(NCCO)nc2ccccc21,geom_drugs,True,batch5,0.8195165395736694,0.0137106478214263,0.0484363101422786,0.0
KPQAZGJNBJCNDV-UHFFFAOYSA-N,KPQAZGJNBJCNDV,CCC(C(=O)Nc1cnccn1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5636534094810486
KPURGESNELLKCK-UHFFFAOYSA-N,KPURGESNELLKCK,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1,geom_drugs,True,batch5,0.47258260846138,0.0031153683084994,0.0435773506760597,0.3596196174621582
KPWNDLFOVRZKSL-UHFFFAOYSA-N,KPWNDLFOVRZKSL,CCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.6425321698188782
KQAHFDDIZFKJCE-UHFFFAOYSA-N,KQAHFDDIZFKJCE,Cc1nc2cc(C(=O)O)ccc2n1C1CCCCC1,geom_drugs,True,batch5,1.0,0.1495471894741058,0.1846675872802734,0.4540393352508545
KQBLVKCISLSHRC-UHFFFAOYSA-N,KQBLVKCISLSHRC,CC1(C)C(c2ccccc2)=NC(c2ccccc2)N1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.2356332689523697
KQCLFVPOQWWZBC-UHFFFAOYSA-N,KQCLFVPOQWWZBC,Cn1cc(CC(=O)NC2CCCCC2)c2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KQLBUEQLYVZKDN-ATVHPVEESA-N,KQLBUEQLYVZKDN,CN1/C(=C\C(=S)NC(=O)c2ccccc2Cl)C(C)(C)c2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.135966882109642
KRAGQZLIENQQTD-UHFFFAOYSA-N,KRAGQZLIENQQTD,Cc1cc(C)nc(NC(=S)Nc2ccc(F)cc2F)c1,geom_drugs,True,batch5,0.913936972618103,0.0,0.0,0.0
KRDWLOVJYLFTGK-UHFFFAOYSA-N,KRDWLOVJYLFTGK,CC(C)C(C(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch5,0.6201061010360718,0.0,0.0,0.6058040857315063
KRFARVYYEIJXSQ-UHFFFAOYSA-N,KRFARVYYEIJXSQ,Cc1cc(C)cc(NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.0
KRJADIRBSSTLHL-UHFFFAOYSA-N,KRJADIRBSSTLHL,CC(=O)c1cccc(NC(=O)c2ccncc2)c1,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.406758040189743
KRJKJUWAZOWXNV-UHFFFAOYSA-N,KRJKJUWAZOWXNV,O=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1O,geom_drugs,True,batch5,0.7709025740623474,0.0,0.0,0.0920820161700248
KSESQSSVBSPILU-UHFFFAOYSA-N,KSESQSSVBSPILU,Cc1ccc(C(C)NC(=O)C2CCCC2)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.0485536940395832
KSGSHRAZEGUTGH-UHFFFAOYSA-N,KSGSHRAZEGUTGH,O=C1c2ccccc2NC(c2cccc(O)c2)N1O,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.0
KSGSQBIVZAEGBJ-UHFFFAOYSA-N,KSGSQBIVZAEGBJ,CCOc1ccccc1NC(=O)c1cnccn1,geom_drugs,True,batch5,0.520400881767273,0.0,0.0,0.2326008528470993
KSQNKZMAMGACTL-UHFFFAOYSA-N,KSQNKZMAMGACTL,CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.3133297264575958
KSZDAMIZOPZZPE-UHFFFAOYSA-N,KSZDAMIZOPZZPE,O=C1C(=O)N(CNc2ccccn2)c2ccccc21,geom_drugs,True,batch5,0.8195165395736694,0.0441726557910442,0.0523094795644283,0.7281702160835266
KTEJUHILHOAZSE-UHFFFAOYSA-N,KTEJUHILHOAZSE,Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F,geom_drugs,True,batch5,1.0,0.0,0.0,0.6445592641830444
KTGBVMQPWPDEPZ-UHFFFAOYSA-N,KTGBVMQPWPDEPZ,CCC(C(=O)Nc1nc(C)cs1)c1ccccc1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.2273781597614288
KTPFGSXXUDJFFQ-UHFFFAOYSA-N,KTPFGSXXUDJFFQ,N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccccc1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.890041172504425
KTSCRLVWGYIJDL-UHFFFAOYSA-N,KTSCRLVWGYIJDL,Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.0
KTVIWFIEOVGCHN-UHFFFAOYSA-N,KTVIWFIEOVGCHN,Cc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,geom_drugs,True,batch5,1.0,0.0247575920075178,0.123711384832859,0.0
KTXDXLHMXPCWEG-UHFFFAOYSA-N,KTXDXLHMXPCWEG,CC(C)CNC(=O)CCc1c[nH]c2ccccc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.5683141946792603
KTXWRKQUMWUENJ-UHFFFAOYSA-N,KTXWRKQUMWUENJ,CN(C)C(C)(C)C#CC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.86733478307724,0.029587497934699,0.1282753348350525,0.5447667241096497
KTZNNKANCYRNTA-UHFFFAOYSA-N,KTZNNKANCYRNTA,CCOc1ccc(Br)c(C2(O)CC(C)N(C)CC2C)c1,geom_drugs,True,batch5,0.974381685256958,7.338904106291011e-05,0.1091293022036552,0.0685668885707855
KUAZQHGYNOLSOM-UHFFFAOYSA-N,KUAZQHGYNOLSOM,CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,geom_drugs,True,batch5,1.0,0.0890908762812614,0.1406912505626678,0.6848005652427673
KUECBJOPWMRHEX-UHFFFAOYSA-O,KUECBJOPWMRHEX,COc1cc2c3c(c1OC)-c1cc(O)ccc1CC3[NH2+]CC2,geom_drugs,True,batch5,0.6719930768013,0.0016348620411008,0.1481169164180755,0.1150696501135826
KUJMIJGEYUBSNU-UHFFFAOYSA-N,KUJMIJGEYUBSNU,c1ccc(NCC2OCc3ccccc3CO2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5488420724868774
KULYXGVMDAIFSL-UHFFFAOYSA-N,KULYXGVMDAIFSL,COc1ccccc1CC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
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KWVISVAMQJWJSZ-UHFFFAOYSA-N,KWVISVAMQJWJSZ,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,geom_drugs,True,batch5,1.0,0.0040256390348076,0.1219711899757385,0.2778431177139282
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KXFWFGCNDQHKRZ-UHFFFAOYSA-N,KXFWFGCNDQHKRZ,O=C(Cc1ccc(Br)cc1)NCc1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3119463920593261
KXHKXHFBHKUADB-UHFFFAOYSA-N,KXHKXHFBHKUADB,CCc1ccccc1NC1Nc2cc(C)nn2S1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.3790351450443268
KXLUUWSQRFEENC-UHFFFAOYSA-N,KXLUUWSQRFEENC,CC(NC(=O)c1ccc(F)cc1)C1CC2CCC1C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.2712185978889465
KXMOMTYUERKLKD-UHFFFAOYSA-N,KXMOMTYUERKLKD,CCC(C(=O)Nc1cccnc1Cl)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5762548446655273
KXOUVRUPOUZVSF-UHFFFAOYSA-N,KXOUVRUPOUZVSF,O=C(NCc1cccnc1)NC(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,0.7984824776649475,0.0067245434038341,0.0217815358191728,0.0
KXXJAYFMBDCJRI-UHFFFAOYSA-N,KXXJAYFMBDCJRI,Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KXXYIGHFFXVXJZ-UHFFFAOYSA-N,KXXYIGHFFXVXJZ,O=C(Cc1cccs1)NCCc1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
KYMIBGNTTWFTOI-UHFFFAOYSA-N,KYMIBGNTTWFTOI,O=C(Nc1ccc2snnc2c1)N1CCCCC1,geom_drugs,True,batch5,1.0,0.017958290874958,0.0433429926633834,0.0
KYSFUHHFTIGRJN-UHFFFAOYSA-N,KYSFUHHFTIGRJN,CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1,geom_drugs,True,batch5,0.6241747736930847,0.0,0.0,0.4260791540145874
KYUZIHNLKUMCRA-UHFFFAOYSA-N,KYUZIHNLKUMCRA,O=C1NC(=O)C(=Cc2csc3ccccc23)C(=O)N1,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.4425539672374725
KYXZILWTVUCZGI-UHFFFAOYSA-N,KYXZILWTVUCZGI,CCN(C(=S)NCCOC)c1cccc2ccccc12,geom_drugs,True,batch5,0.8495286703109741,0.0,0.0,0.0
KZCOXSRFCFUDTQ-UHFFFAOYSA-N,KZCOXSRFCFUDTQ,CC(C)CNC(=S)NC(=O)c1ccccc1Cl,geom_drugs,True,batch5,0.93301922082901,0.0,0.0,0.0
KZGJNSSPDGETOV-UHFFFAOYSA-N,KZGJNSSPDGETOV,CC1CCCCN1S(=O)(=O)Cc1ccccc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.5757249593734741
KZHZSMWJRCBHFP-UHFFFAOYSA-N,KZHZSMWJRCBHFP,CN1CCN(C(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)CC1,geom_drugs,True,batch5,0.7457547783851624,0.0031300701666623,0.1340027153491974,0.4291423559188843
KZQVJMBMNZMAGV-UHFFFAOYSA-N,KZQVJMBMNZMAGV,c1ccc(CNCc2ccc3c(c2)OCO3)nc1,geom_drugs,True,batch5,0.7716982960700989,0.0455535091459751,0.1581886410713195,0.0
KZUJSBVMBIMEGG-UHFFFAOYSA-N,KZUJSBVMBIMEGG,COc1ccc(Cl)cc1NC(=O)c1ocnc1C,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.3718836903572082
KZWYBZUSQABTBA-UHFFFAOYSA-N,KZWYBZUSQABTBA,O=C(Cc1ccccc1)NCCc1cccc(Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4432788789272308
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LAHBFUBJLCKTSV-UHFFFAOYSA-N,LAHBFUBJLCKTSV,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1C,geom_drugs,True,batch5,0.7935730814933777,0.019147390499711,0.0452890656888484,0.3420225977897644
LAPOBIMQKNWHKA-UHFFFAOYSA-N,LAPOBIMQKNWHKA,Nc1[nH]nc2c1NN(c1ccc(Cl)cc1Cl)N2,geom_drugs,True,batch5,0.8292453289031982,0.0,0.0,0.6903350353240967
LATQZYGIAROYHX-UHFFFAOYSA-N,LATQZYGIAROYHX,COc1cc(C2N3CC4(C)CN2CC(C)(C3)C4)ccc1O,geom_drugs,True,batch5,1.0,0.0909446701407432,0.1556374281644821,0.0
LBGHHWFZSGXJGL-UHFFFAOYSA-N,LBGHHWFZSGXJGL,CC1(O)c2ccccc2C(=O)N1CCc1ccccc1F,geom_drugs,True,batch5,1.0,0.0,0.0,0.4331695735454559
LBKYVXICHGESFA-UHFFFAOYSA-N,LBKYVXICHGESFA,COc1ccc(C=Nc2cccnc2N)cc1,geom_drugs,True,batch5,0.9929835200309752,0.0038154188077896,0.1696423888206482,0.0400683768093586
LBLRJWQHBBIIPU-ATVHPVEESA-N,LBLRJWQHBBIIPU,CC1(C)Cc2ccccc2/C(=C/C(=O)c2ccccc2)N1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.0
LBTDMALBMKPBED-UHFFFAOYSA-N,LBTDMALBMKPBED,O=C1NC2(NN1c1ccccc1)C1CC3CC(C1)CC2C3,geom_drugs,True,batch5,1.0,0.0305156875401735,0.0424594730138778,0.3676224052906036
LCFBAENDBFENQW-UHFFFAOYSA-N,LCFBAENDBFENQW,CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch5,0.8199369311332703,0.0043299221433699,0.0111253028735518,0.0
LCNADOUVNLWSDQ-UHFFFAOYSA-N,LCNADOUVNLWSDQ,O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.909764528274536
LCPNAJBBEAJGDL-UHFFFAOYSA-N,LCPNAJBBEAJGDL,COc1ccccc1NC(=O)CC1CCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.8556070923805237
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LCXSHJBMLXKABN-UHFFFAOYSA-N,LCXSHJBMLXKABN,O=P1(NC2CCCC2)COc2ccccc2OC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4544180333614349
LCYPYTJALPJIBU-MSWFWXJHSA-N,LCYPYTJALPJIBU,CCCC[N+]12C3C[C@H](C4[C@H](O)[C@]5(C[C@@H]41)c1ccccc1N(C)[C@@H]35)[C@H](CC)[C@H]2O,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.9004027843475342
LDCYEYYBCNEQKQ-UHFFFAOYSA-N,LDCYEYYBCNEQKQ,CC(C)CCCN1CCN=C1Nc1ccccc1,geom_drugs,True,batch5,0.7716982960700989,0.0387101024389267,0.04499052464962,0.3124629259109497
LDIYOSADHQQGOG-UHFFFAOYSA-N,LDIYOSADHQQGOG,O=C1NN=C(c2ccccc2)CC1c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.276505559682846
LDSHEZCKEYDRSZ-UHFFFAOYSA-N,LDSHEZCKEYDRSZ,CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.3644014894962311
LDVRUGKDDZWJJO-UHFFFAOYSA-N,LDVRUGKDDZWJJO,COc1ccc(NC(=O)C#Cc2ccccc2)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0040696100331842,0.0456259958446025,0.1623900979757309
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LEHRWMDUKCJKQZ-UHFFFAOYSA-N,LEHRWMDUKCJKQZ,CCCCc1c(C)[nH]c2nc3ccccc3n2c1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.687505304813385
LEILGWGBFNXOBK-UHFFFAOYSA-N,LEILGWGBFNXOBK,Cc1ccc(S(=O)(=O)c2ncccc2N)cc1,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.7102669477462769
LEKBKTBWLKSGHH-UHFFFAOYSA-N,LEKBKTBWLKSGHH,O=C(NCC1CCCO1)c1cc2c(s1)CCC2,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.6281983256340027
LEUCQVPEOSWDKN-UHFFFAOYSA-N,LEUCQVPEOSWDKN,Cc1ccc(OC(C)c2nnc(N)s2)cc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.2778179943561554
LEYHARBCQOPTMC-UHFFFAOYSA-N,LEYHARBCQOPTMC,CN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1,geom_drugs,True,batch5,0.7923569679260254,0.0003670057631097,0.139574185013771,0.3403625786304474
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LFQHTMSWDYZADE-UHFFFAOYSA-N,LFQHTMSWDYZADE,CCN(C(=S)NCc1ccccc1)c1cccc2ccccc12,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.0
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LFWGHPMADIPWPX-UHFFFAOYSA-N,LFWGHPMADIPWPX,CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1,geom_drugs,True,batch5,0.7976417541503906,0.1318533569574356,0.1395150572061538,0.7326407432556152
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LGTXTMDJPFXCMX-UHFFFAOYSA-N,LGTXTMDJPFXCMX,O=C(Nc1ccccc1Cl)OC1CN2CCC1CC2,geom_drugs,True,batch5,1.0,0.0872323587536811,0.089365117251873,0.6718283891677856
LHCFNHDJTSIJPW-UHFFFAOYSA-N,LHCFNHDJTSIJPW,Cc1noc(NC(=O)c2ccc(F)cc2)c1C#N,geom_drugs,True,batch5,0.6707769632339478,0.0,0.0,0.238314151763916
LHFMYHGVJLRPSR-UHFFFAOYSA-N,LHFMYHGVJLRPSR,CC(=O)CCc1c(C)c2cc(C)ccc2[nH]c1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.4688966274261474
LHGHAYQGJFVVFI-CHHVJCJISA-N,LHGHAYQGJFVVFI,O=C(N/N=C\c1ccc[nH]1)c1cncc(Br)c1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.5368269085884094
LHJBCLDBYVWZGT-UHFFFAOYSA-N,LHJBCLDBYVWZGT,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccccc2F)C1,geom_drugs,True,batch5,1.0,0.0487116798758506,0.14630226790905,0.4052115678787231
LHLKCILVJCXZRA-UHFFFAOYSA-N,LHLKCILVJCXZRA,CC(C)NC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,geom_drugs,True,batch5,0.7498234510421753,0.0,0.0,0.2583953440189361
LHONGHLAYLYYIK-UHFFFAOYSA-N,LHONGHLAYLYYIK,CC(C)(C)NC(=O)c1cccnc1Sc1ccccc1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.4662996530532837
LHUVROZWOLCCIK-UHFFFAOYSA-N,LHUVROZWOLCCIK,O=C1OCc2ccc(NC(=O)c3sccc3Cl)cc21,geom_drugs,True,batch5,0.6817218661308289,0.0021002031862735,0.0502462647855281,0.516743540763855
LHYVAYLEGATWGU-UHFFFAOYSA-N,LHYVAYLEGATWGU,COc1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.2789625823497772
LIAXUEYFJGDEDE-UHFFFAOYSA-N,LIAXUEYFJGDEDE,COc1cccc(C=Nc2ccc(C)c(F)c2)c1O,geom_drugs,True,batch5,0.8223690986633301,0.0,0.0,0.6072655320167542
LIJFOIXRXNESHO-UHFFFAOYSA-N,LIJFOIXRXNESHO,CN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,geom_drugs,True,batch5,1.0,0.0097687980160117,0.0766568183898925,0.1950744539499282
LIJQCIJGALPOPS-UHFFFAOYSA-N,LIJQCIJGALPOPS,S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.0
LIJXCAFRPKFKCP-UHFFFAOYSA-O,LIJXCAFRPKFKCP,C(#CC[NH+]1CCCC1)CC(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0005176975973881,0.1548833549022674,0.0
LJDOVEQSTNDGAQ-UHFFFAOYSA-N,LJDOVEQSTNDGAQ,CC1CC1C(=O)Nc1nc(-c2ccccc2)cs1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.4535261392593384
LJGRAGCXEACNSB-UHFFFAOYSA-N,LJGRAGCXEACNSB,CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)ccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.5431845188140869
LJJXQLJOIQPZDX-UHFFFAOYSA-N,LJJXQLJOIQPZDX,CC(=O)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4136905372142792
LJKLYFDMLGYRCA-UHFFFAOYSA-N,LJKLYFDMLGYRCA,COc1ccc(CNc2ccc(Br)cc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4811016619205475
LJXJEXVXPIYSDG-UHFFFAOYSA-N,LJXJEXVXPIYSDG,COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.2164180874824524
LKBYWBCEXWIRLK-UHFFFAOYSA-N,LKBYWBCEXWIRLK,COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N1CCOCC1,geom_drugs,True,batch5,1.0,0.0344297215342521,0.1322295367717743,0.0
LKKBPITUJNZEQO-UHFFFAOYSA-N,LKKBPITUJNZEQO,CSc1ccccc1NC(=O)Nc1cccc(F)c1,geom_drugs,True,batch5,0.94516521692276,0.0205913241952657,0.0417227372527122,0.0
LKQVZRPJVIKVPN-UHFFFAOYSA-N,LKQVZRPJVIKVPN,O=C1CCN(C(=O)CSc2ccc(Cl)cc2)N1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.8756704330444336
LKRVIKMYCTYUTJ-UHFFFAOYSA-N,LKRVIKMYCTYUTJ,Cn1ccnc1SCC(=O)Nc1cc(F)ccc1F,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.4173873960971832
LKTAEYFIRFBIOU-UHFFFAOYSA-N,LKTAEYFIRFBIOU,Cc1ccc(C)c(NC(=O)Nn2cnnc2)c1,geom_drugs,True,batch5,0.9192217588424684,0.0118038514629006,0.0429717153310775,0.8591762185096741
LKWPLRNUINZWET-AUWJEWJLSA-N,LKWPLRNUINZWET,O=C(N/N=C\c1ccncc1)c1ccc(Br)s1,geom_drugs,True,batch5,0.7968460321426392,0.0,0.0,0.3326868414878845
LLGYEYCMOOHSIE-UHFFFAOYSA-N,LLGYEYCMOOHSIE,c1ccc2cc3[nH]c(CN4CCCCC4)nc3cc2c1,geom_drugs,True,batch5,1.0,0.1232850775122642,0.1237619072198867,0.8914220929145813
LLMBBGTWNBZVGS-UHFFFAOYSA-N,LLMBBGTWNBZVGS,Cc1sc(CO)c(Sc2ccccc2)c1C(=O)O,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.36522176861763
LMEPYNNZHODNKD-UHFFFAOYSA-N,LMEPYNNZHODNKD,O=C(ONC1=NCCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.8017104268074036,0.006275444291532,0.0467906035482883,0.1240306124091148
LMNMFISSQCMTDB-UHFFFAOYSA-O,LMNMFISSQCMTDB,Cc1cc(Cl)cc(Cl)c1OCCCC[NH+](C)C,geom_drugs,True,batch5,1.0,0.0431042835116386,0.1298420280218124,0.6089450716972351
LMNYZFUEOJRQSR-UHFFFAOYSA-N,LMNYZFUEOJRQSR,O=C(C(=O)N1CCOCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
LMUMOKROEFDGSQ-UHFFFAOYSA-N,LMUMOKROEFDGSQ,COC(=O)c1sccc1NC(=S)N1CCCCC1,geom_drugs,True,batch5,0.7020052075386047,0.0070117600262165,0.0466249771416187,0.5660574436187744
LMXYVLFTZRPNRV-UHFFFAOYSA-N,LMXYVLFTZRPNRV,O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1,geom_drugs,True,batch5,0.980432152748108,0.0,0.0,0.2511828541755676
LNBGZWFNLVNDCJ-UHFFFAOYSA-N,LNBGZWFNLVNDCJ,Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,geom_drugs,True,batch5,0.9929835200309752,0.0004680693382397,0.0099937906488776,0.2120098620653152
LNLLWFFXFPKOOV-NTMALXAHSA-N,LNLLWFFXFPKOOV,CN1C(=O)/C(=C\N2CCc3ccccc32)C(=O)NC1=S,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.0605473406612873
LNRQFWIFMYUWHB-JTQLQIEISA-N,LNRQFWIFMYUWHB,C[C@H](NC(=O)Cn1cncn1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2878242433071136
LNTLPNPNMSADQK-UHFFFAOYSA-N,LNTLPNPNMSADQK,Cc1sc(-n2c(C)ccc2C)c(C(=O)NN)c1C,geom_drugs,True,batch5,0.3250591158866882,0.0,0.0,0.8951427340507507
LOBLDOKNLBEWHI-ZRDIBKRKSA-N,LOBLDOKNLBEWHI,C/C(=C\c1ccccc1)C(=O)NCc1ccco1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
LOQNFOBAMOJWIY-UHFFFAOYSA-N,LOQNFOBAMOJWIY,O=C(Nc1ccc2c(c1)OCCO2)c1ccccn1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.4161668121814728
LOULRBFJFCCLAD-UHFFFAOYSA-N,LOULRBFJFCCLAD,Cc1ccccc1N=C1SCC(=O)N1Cc1ccccc1,geom_drugs,True,batch5,0.94516521692276,0.0656307116150856,0.0745564475655555,0.7103118300437927
LOVBRVYJKCPVSS-UHFFFAOYSA-N,LOVBRVYJKCPVSS,COc1cccc(NC2=CC(=O)CC(C)(C)C2)c1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0
LOVSXYDUHBWFEB-UHFFFAOYSA-N,LOVSXYDUHBWFEB,Cc1cc(SCc2cccc(C(F)(F)F)c2)nc(=O)[nH]1,geom_drugs,True,batch5,1.0,0.0086355535313487,0.0287051349878311,0.8320513367652893
LPHZYWPMOGWFEC-UHFFFAOYSA-N,LPHZYWPMOGWFEC,S=C(Nc1cccc(Br)c1)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch5,0.7230842709541321,0.0,0.0,0.3510528802871704
LPKCHKLRDTZTHS-UHFFFAOYSA-N,LPKCHKLRDTZTHS,O=C(CNc1ccc(Br)cc1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
LPPFXMNSDKCUPN-UHFFFAOYSA-N,LPPFXMNSDKCUPN,COc1ccc(NC2(C#N)CCCCC2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
LPTNKMJWSRQXSC-UHFFFAOYSA-N,LPTNKMJWSRQXSC,CC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.1687847971916198
LPXIXMUWULDDOC-UHFFFAOYSA-N,LPXIXMUWULDDOC,CC(=O)N1CCN(Cc2ccc(Cl)nc2)CC1,geom_drugs,True,batch5,0.9589627385139464,0.055802471935749,0.1463804692029953,0.0
LQEIOZKCJXGBKV-UHFFFAOYSA-N,LQEIOZKCJXGBKV,CC1CN(C(=S)NC(=O)c2ccco2)CC(C)O1,geom_drugs,True,batch5,0.8276538848876953,0.0,0.0,0.0
LQEPAKFRQUMPEH-UHFFFAOYSA-N,LQEPAKFRQUMPEH,CC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C,geom_drugs,True,batch5,0.9232904314994812,0.0469694845378398,0.0469843447208404,0.4780756831169128
LQHICANBNSHMOZ-UHFFFAOYSA-N,LQHICANBNSHMOZ,COC(=O)c1sc(-c2ccccc2)cc1NC(C)=O,geom_drugs,True,batch5,0.8195165395736694,0.0037639394868165,0.0465855821967124,0.3112019598484039
LQIJGUKTBDKXHB-UHFFFAOYSA-O,LQIJGUKTBDKXHB,CN1CC[NH+](CCOc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch5,1.0,0.0095778442919254,0.1374941915273666,0.2443740665912628
LQKFGZSFKDMTCD-UHFFFAOYSA-N,LQKFGZSFKDMTCD,CNC(=S)N1CCC(n2cnc3ccccc32)CC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2814323306083679
LQMBTZMAYDAQHC-UHFFFAOYSA-N,LQMBTZMAYDAQHC,O=S(=O)(Nc1cc(Cl)ccn1)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.9410965442657472,0.0,0.0,0.3717214465141296
LQNWDMJZDOTFPM-UHFFFAOYSA-N,LQNWDMJZDOTFPM,CCC(=O)Nc1nc2ccc3sc(C)nc3c2s1,geom_drugs,True,batch5,0.7157426476478577,0.0,0.0,0.3984452188014984
LQOCLQCXMNJAQD-UHFFFAOYSA-N,LQOCLQCXMNJAQD,CC1CN=C(N(C(=O)Nc2ccccc2)C(C)C)S1,geom_drugs,True,batch5,0.7238799929618835,0.0232876036316156,0.0436259694397449,0.3365245163440704
LQPOEOVHGWTOAP-UHFFFAOYSA-O,LQPOEOVHGWTOAP,O=C(C[NH+]1CCCCCC1)Nc1ccccc1F,geom_drugs,True,batch5,1.0,0.0342734232544899,0.0924703106284141,0.0
LQQZXHJCWOGKAN-UHFFFAOYSA-O,LQQZXHJCWOGKAN,[NH3+]CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch5,0.5244695544242859,0.0782035067677497,0.1564071625471115,0.0
LQRZUMOPGUMWIQ-RIYZIHGNSA-N,LQRZUMOPGUMWIQ,Cc1ccc(/C=N/NC(=O)c2cccnc2)s1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.3972794711589813
LQVHUUVFQRNPHG-UHFFFAOYSA-N,LQVHUUVFQRNPHG,CSc1cccc(NC(=S)Nc2ccc(F)cc2)c1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.3476071655750274
LQZPSWMMTICWHD-UHFFFAOYSA-N,LQZPSWMMTICWHD,S=C(NCc1ccccc1)NCc1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
LRDPIQDNOGDQLU-UHFFFAOYSA-N,LRDPIQDNOGDQLU,Cc1cccc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.1935700327157974
LRLGPYBYEJHUAH-UHFFFAOYSA-N,LRLGPYBYEJHUAH,Cc1cc(C)n(CC(=O)NC2CCCCC2)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7417572140693665
LRLZBXRIABESDY-XYOKQWHBSA-N,LRLZBXRIABESDY,O=C1/C(=C\c2ccco2)SC(=S)N1c1ccc(O)cc1,geom_drugs,True,batch5,0.6201061010360718,0.0,0.0,0.9092294573783876
LRPZBHSJWXDRER-UHFFFAOYSA-N,LRPZBHSJWXDRER,C=CCC(NCc1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.598231315612793,0.0717664659023284,0.1350622922182083,0.3896767795085907
LRRSXFFFFBRIJH-NTEUORMPSA-N,LRRSXFFFFBRIJH,Cn1cccc1/C=N/NC(=O)c1ccncc1,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.3080824613571167
LRTNQGMAKSZKTG-UHFFFAOYSA-N,LRTNQGMAKSZKTG,S=c1[nH]nc(CN2CCCC2)n1Cc1ccccc1,geom_drugs,True,batch5,0.94516521692276,0.1134979724884033,0.1333418041467666,0.6665715575218201
LSAPTPWUWQYFGK-GZTJUZNOSA-N,LSAPTPWUWQYFGK,C/C(=N\NC(=O)c1ccccc1)c1ccccc1F,geom_drugs,True,batch5,0.9220743179321288,0.0,0.0,0.0
LSFGHDIRMLUNIO-UHFFFAOYSA-N,LSFGHDIRMLUNIO,Cc1ccc(N2CC(C(N)=O)CC2=O)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.431775152683258
LSKZDQMPCSMAOG-UHFFFAOYSA-N,LSKZDQMPCSMAOG,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccon1,geom_drugs,True,batch5,0.7692810893058777,0.0106235099956393,0.0437462329864501,0.1227084100246429
LSMPCBOSXUQUIN-GZTJUZNOSA-N,LSMPCBOSXUQUIN,Cc1ccc2c(c1)S/C(=C/c1ccc[n+](C)c1)N2CCO,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
LUDSGWSRADYFNT-UHFFFAOYSA-N,LUDSGWSRADYFNT,Cc1ccccc1NC(=O)NC1CCCCC1C,geom_drugs,True,batch5,1.0,0.0420799329876899,0.0424709916114807,0.56055748462677
LUDUOUVWULFVST-UHFFFAOYSA-N,LUDUOUVWULFVST,CSc1ccc(CN2CCCN(C)CC2)cc1,geom_drugs,True,batch5,1.0,0.0731404274702072,0.1207878515124321,0.3097688555717468
LUNFUCOZDOLWDT-UHFFFAOYSA-O,LUNFUCOZDOLWDT,O=C(Cc1ccccc1)OCC[NH+]1CCCCC1,geom_drugs,True,batch5,1.0,0.0584811903536319,0.0781892538070678,0.6907409429550171
LUTSGHPMAOLNII-UHFFFAOYSA-N,LUTSGHPMAOLNII,CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1cccs1,geom_drugs,True,batch5,0.8235852122306824,0.0,0.0,0.7544832825660706
LUZPCLURXBMOQH-UHFFFAOYSA-N,LUZPCLURXBMOQH,O=C(CNc1cccc(Cl)c1)c1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
LVJSOWNPJNNUDT-UHFFFAOYSA-N,LVJSOWNPJNNUDT,Cc1cccnc1NC(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch5,0.8195165395736694,0.0190678518265485,0.0432455204427242,0.2017399668693542
LVPBIJNAMHEKDK-UHFFFAOYSA-N,LVPBIJNAMHEKDK,O=C(Cc1ccccc1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.5545678734779358
LVUNTUIYDNZMTN-UHFFFAOYSA-N,LVUNTUIYDNZMTN,O=C(NC1CCCCC1)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch5,0.9014156460762024,0.0,0.0,0.3083871901035309
LVZPYQMBOPESIL-UHFFFAOYSA-N,LVZPYQMBOPESIL,CC(C)OC(=O)C(C)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch5,0.9014156460762024,0.0199685227125883,0.0442389175295829,0.0
LWCGRPCGYPCFEZ-UHFFFAOYSA-N,LWCGRPCGYPCFEZ,CC1(C)CC(=O)C(C2=NC3(CCCCC3)Cc3ccccc32)=C(O)C1,geom_drugs,True,batch5,0.949233889579773,0.0,0.0,0.5600163340568542
LWOMBHVRHLEMNU-UHFFFAOYSA-N,LWOMBHVRHLEMNU,COC(=O)c1cccc(NC(=O)c2ccco2)c1,geom_drugs,True,batch5,0.7716982960700989,0.0226011555641889,0.0474221408367157,0.5360895991325378
LWVMLLHHEDTCDE-UHFFFAOYSA-N,LWVMLLHHEDTCDE,CC(=O)OCC(=O)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch5,0.8235852122306824,0.0281541980803012,0.0419354997575283,0.3626193702220917
LWXITTNFSSJVQP-UHFFFAOYSA-N,LWXITTNFSSJVQP,CCNC(=O)OCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0054295216687023,0.0443183258175849,0.1723039001226425
LXCPEFNLQDHPIP-UHFFFAOYSA-N,LXCPEFNLQDHPIP,CCNC(=O)c1ccccc1SCc1ccccc1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.7212986350059509
LXEPHADHRTZNCT-UHFFFAOYSA-N,LXEPHADHRTZNCT,CC(C)(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.2321422398090362
LXPYJBYTCPQXHW-UHFFFAOYSA-N,LXPYJBYTCPQXHW,Cc1ccccc1NC(=O)c1c(Cl)nc(C)c(Cl)c1C,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.0
LXRNXZMWTYNVRF-UHFFFAOYSA-N,LXRNXZMWTYNVRF,O=C(c1ccc(=O)[nH]n1)N1CCc2ccccc2C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2736632227897644
LXTKQRJZROGECH-UHFFFAOYSA-N,LXTKQRJZROGECH,Fc1c(F)c(F)c(CSc2nc3ccccc3[nH]2)c(F)c1F,geom_drugs,True,batch5,0.941516935825348,0.0,0.0,0.6773487329483032
LXZOBIFBQUEAET-UHFFFAOYSA-N,LXZOBIFBQUEAET,COc1c(F)c(F)c(C(=O)O)c(Nc2ccccc2)c1F,geom_drugs,True,batch5,0.8442438840866089,0.0,0.0,0.1483808010816574
LYALCTIYMWWLGG-UHFFFAOYSA-N,LYALCTIYMWWLGG,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1,geom_drugs,True,batch5,1.0,0.0200636554509401,0.0422126427292823,0.4229686260223388
LYFJGTIFFFMUCR-OATJNCPRSA-N,LYFJGTIFFFMUCR,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CC[C@H]12)C[C@H]4O,geom_drugs,True,batch5,1.0,0.0017316646408289,0.042503323405981,0.3883109986782074
LYWLHXAJLPSBEP-UHFFFAOYSA-N,LYWLHXAJLPSBEP,COc1ccccc1CNC(=O)C1CCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4738519489765167
LYXCUCCJBOTLKF-ARJAWSKDSA-N,LYXCUCCJBOTLKF,Cc1cc(C)c(NC(=O)/C=C\C(=O)O)c(Cl)c1,geom_drugs,True,batch5,0.7554835677146912,0.0,0.0,0.4984887540340423
LZAMNZVSXOYSIG-UHFFFAOYSA-N,LZAMNZVSXOYSIG,CC1CCCCN1C(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0095392679795622,0.0430329516530036,0.1141123995184898
LZGLSNOSGGDQJB-XFFZJAGNSA-N,LZGLSNOSGGDQJB,C/C(Cl)=C/Cc1c(C)[nH]c2c(ccc3ccccc32)c1=O,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.259157657623291
LZJDHKWIGJESRE-UHFFFAOYSA-N,LZJDHKWIGJESRE,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21,geom_drugs,True,batch5,0.7238799929618835,0.0,0.0,0.3696542680263519
LZTZVTKECXCJLY-UHFFFAOYSA-N,LZTZVTKECXCJLY,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccsc1,geom_drugs,True,batch5,0.7457547783851624,0.0003019984578713,0.0486611761152744,0.0
LZVOZBRKHPZNNK-UHFFFAOYSA-N,LZVOZBRKHPZNNK,COc1ccc(N2C(=O)CC(C#N)=C2N)cc1,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.0
LZXZFWUIOLLEKE-UHFFFAOYSA-N,LZXZFWUIOLLEKE,Cc1ccc2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12,geom_drugs,True,batch5,0.7704821825027466,0.0025321410503238,0.0273438915610313,0.1797988265752792
LZZRUXBWUMXCNJ-UHFFFAOYSA-N,LZZRUXBWUMXCNJ,CCOC(=O)c1ccc2nc(C)c3c(c2c1)OC(C)C3,geom_drugs,True,batch5,0.94516521692276,0.0357143692672252,0.0918733850121498,0.0
MALWDZBJDDESJP-UHFFFAOYSA-N,MALWDZBJDDESJP,Cc1ccc2nc(-c3cccnc3)c(NC3CCCC3)n2c1,geom_drugs,True,batch5,1.0,0.0379471033811569,0.1947164833545684,0.0
MAQKKEVMGHXRLE-UHFFFAOYSA-N,MAQKKEVMGHXRLE,COc1cc(O)sc1C=Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,0.9070757627487184,0.0,0.0,0.2191482633352279
MBEBICCTRTXRSP-UHFFFAOYSA-N,MBEBICCTRTXRSP,CNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
MBEXSWQSTRFSFD-UHFFFAOYSA-N,MBEXSWQSTRFSFD,Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4904744923114776
MBKLXMDLWISXIS-UHFFFAOYSA-N,MBKLXMDLWISXIS,COc1cccc(CNc2ccccn2)c1O,geom_drugs,True,batch5,0.9711086750030518,0.018151095137,0.14694644510746,0.0
MBKSCGSOCYPGBV-UHFFFAOYSA-N,MBKSCGSOCYPGBV,Cc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,geom_drugs,True,batch5,0.520400881767273,0.0,0.0,0.5889913439750671
MBSHSAISLICYDE-UHFFFAOYSA-N,MBSHSAISLICYDE,O=C(O)c1ccccc1NC(=O)C1CCCO1,geom_drugs,True,batch5,0.6501182317733765,0.0,0.0,0.0
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MBWOTAXKUVDVNQ-ZZEZOPTASA-N,MBWOTAXKUVDVNQ,O=C(c1cccc2c1-c1ccccc1/C2=N/O)N1CCCCC1,geom_drugs,True,batch5,0.9014156460762024,3.9558549360663164e-06,0.0995883271098136,0.0
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MDXFEMWILDOLDW-UHFFFAOYSA-N,MDXFEMWILDOLDW,CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1,geom_drugs,True,batch5,0.8475168943405151,0.0016455720178782,0.0081357816234231,0.238939106464386
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MEFFWHUBVHSLML-UHFFFAOYSA-N,MEFFWHUBVHSLML,Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C,geom_drugs,True,batch5,0.8333140015602112,0.0001822940539568,0.0917865857481956,0.0958585664629936
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MGJSSMIIYLETCX-UHFFFAOYSA-N,MGJSSMIIYLETCX,Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2814372777938843
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MIKNQTKUGWCJQH-UHFFFAOYSA-N,MIKNQTKUGWCJQH,Clc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Cl,geom_drugs,True,batch5,1.0,0.0830136090517044,0.1513873785734176,0.4553984999656677
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MJGKITIFCHNMOT-UHFFFAOYSA-N,MJGKITIFCHNMOT,CCc1nc(N)c(C#N)c(-c2cccn2C)c1C,geom_drugs,True,batch5,0.3728773891925812,0.0,0.0,0.0
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MJMBCHAYJMARPU-UHFFFAOYSA-N,MJMBCHAYJMARPU,O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.0
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MKNSEEOXNGWJDZ-UHFFFAOYSA-N,MKNSEEOXNGWJDZ,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)cc1,geom_drugs,True,batch5,0.8235852122306824,0.0,0.0,0.4729427099227905
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MLPQLHCHYXHNGF-UHFFFAOYSA-N,MLPQLHCHYXHNGF,CC(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
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MMHJMTTUERLOFI-FRKPEAEDSA-N,MMHJMTTUERLOFI,C=C(C)CNC(=S)N/N=C/c1c(F)cccc1F,geom_drugs,True,batch5,0.795209527015686,0.0,0.0,0.0660298466682434
MMKIBXLZUXTSKE-RIYZIHGNSA-N,MMKIBXLZUXTSKE,Cc1ccc(/C=N/NC(=O)c2ccccn2)s1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.6964104175567627
MMNLRJOCXWKDOZ-UHFFFAOYSA-N,MMNLRJOCXWKDOZ,CCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.0
MMOYVCMCCUXSSQ-UHFFFAOYSA-N,MMOYVCMCCUXSSQ,O=C1N=c2ccc(Br)cc2=C1c1sc(=O)[nH]c1O,geom_drugs,True,batch5,0.8373226523399353,0.0242778174579143,0.0582581348717212,0.0
MMVRFYXAPFEVTA-UHFFFAOYSA-N,MMVRFYXAPFEVTA,Cc1nn(C)cc1C1Nc2ccccc2C(=O)N1O,geom_drugs,True,batch5,0.7238799929618835,0.0,0.0,0.1203937754034996
MMYZCUJNSIQILW-UHFFFAOYSA-N,MMYZCUJNSIQILW,Clc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3,geom_drugs,True,batch5,0.8276538848876953,0.068106360733509,0.1411691755056381,0.0
MNHGSIUSDLWUBY-NTEUORMPSA-N,MNHGSIUSDLWUBY,S=C(N/N=C/c1ccc(Cl)cc1)N1CCOCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5580328106880188
MNJNPLVXBISNSX-UHFFFAOYSA-O,MNJNPLVXBISNSX,C[NH+]1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2,geom_drugs,True,batch5,1.0,0.0387192070484161,0.0810359194874763,0.5500154495239258
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MNXYJBFGWHOQHI-UHFFFAOYSA-N,MNXYJBFGWHOQHI,CC(C)NC(=S)NC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,0.9168045520782472,0.0,0.0,0.8462568521499634
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MOAUMCJMIVVOFS-UHFFFAOYSA-N,MOAUMCJMIVVOFS,O=C(Cc1ccc(F)cc1)NCCc1ccc(F)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
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MOFCVMRLHZQRPA-UHFFFAOYSA-N,MOFCVMRLHZQRPA,S=C(NCc1ccco1)Nc1ccc(Br)cn1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.0
MOHSSWOHQDRJJW-UHFFFAOYSA-N,MOHSSWOHQDRJJW,CCC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,geom_drugs,True,batch5,0.8754721879959106,0.0056456290185451,0.1709243506193161,0.5057584047317505
MOIWSUQWIOVGRH-UHFFFAOYSA-O,MOIWSUQWIOVGRH,C[NH+]1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2588149607181549
MOJOSEFOLQPNRJ-UHFFFAOYSA-N,MOJOSEFOLQPNRJ,CC(C)N(C(=S)NCc1ccccc1)C(C)C,geom_drugs,True,batch5,1.0,0.0,0.0,0.4743969440460205
MOTUUYZYYKGOPA-UHFFFAOYSA-N,MOTUUYZYYKGOPA,COc1ccc(Br)cc1CNc1ccc(O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.9399498105049132
MOXIZUOIEDHYCB-UHFFFAOYSA-N,MOXIZUOIEDHYCB,CCn1c(=O)oc2cc(NC(=O)CCl)ccc21,geom_drugs,True,batch5,0.8932783007621765,0.0436041578650474,0.047184694558382,0.4435220062732696
MOZOOFLWQXDTSP-UHFFFAOYSA-N,MOZOOFLWQXDTSP,Cc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)n[nH]1,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.1341739147901535
MOZWZLYQSAMUPQ-UHFFFAOYSA-N,MOZWZLYQSAMUPQ,Cc1cc(C)n2c(Br)c(CN3CCCC(C)C3)nc2n1,geom_drugs,True,batch5,1.0,0.0906222686171531,0.145348772406578,0.3748950958251953
MPHOANNAMFUFPA-UHFFFAOYSA-N,MPHOANNAMFUFPA,FC(F)(F)c1ccccc1NC(=S)Nc1cccc2cnccc12,geom_drugs,True,batch5,0.845880389213562,0.0076144132763147,0.0100495116785168,0.3402174711227417
MPJOCBDGAGDIAN-UHFFFAOYSA-N,MPJOCBDGAGDIAN,Cc1cc(NC(=O)c2c(Cl)c(C)nn2C)no1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.0
MQCNWSRYMJPLDS-UHFFFAOYSA-N,MQCNWSRYMJPLDS,CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.6151859164237976
MQDHEXZBFIBKBS-MLPAPPSSSA-N,MQDHEXZBFIBKBS,Cc1ccc(C(=O)N/N=C\c2ccc(Br)o2)o1,geom_drugs,True,batch5,0.8454599976539612,0.0225268360227346,0.0453329384326934,0.0
MQLUGEONUXSZBB-GIDUJCDVSA-N,MQLUGEONUXSZBB,O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,0.9767688512802124,0.0,0.0,0.3558454215526581
MQRCYSCXVONNIK-MDWZMJQESA-N,MQRCYSCXVONNIK,O=C(N/N=C1\CCSC1)c1cc(Cl)ccc1O,geom_drugs,True,batch5,0.4507078230381012,0.0,0.0,0.0
MQTJTRXFDSDSOO-UHFFFAOYSA-N,MQTJTRXFDSDSOO,O=C(OC1CN2CCC1CC2)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0354816392064094,0.0898288637399673,0.3386344313621521
MQUBBMQYRRRRDN-UHFFFAOYSA-N,MQUBBMQYRRRRDN,COc1ccc(CC(=O)Nc2cccnc2)cc1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.0
MQUIDKFTZLXHED-DTQAZKPQSA-N,MQUIDKFTZLXHED,CC1CCCC/C1=N\NC(=S)Nc1ccccc1,geom_drugs,True,batch5,0.9014156460762024,0.0,0.0,0.0
MQVMYBVZTXORDB-UHFFFAOYSA-N,MQVMYBVZTXORDB,Cn1nccc1CNC(=O)c1c(Cl)cnn1C,geom_drugs,True,batch5,0.93301922082901,0.0,0.0,0.7997469902038574
MQWTWKBOHKHUHH-UHFFFAOYSA-N,MQWTWKBOHKHUHH,CNc1oc(C)nc1S(=O)(=O)c1ccccc1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.5413886904716492
MQYRDHYHMRJVBO-UHFFFAOYSA-N,MQYRDHYHMRJVBO,O=C(COc1ccccc1)NCc1cccs1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.4972549974918365
MRCLIPQMZZXXRE-UHFFFAOYSA-N,MRCLIPQMZZXXRE,N/C(=N\OC(=O)c1cccs1)c1ccccc1,geom_drugs,True,batch5,0.6938678622245789,0.0263788383454084,0.0472288131713867,0.4376231729984283
MRHYVVXRQHQQPM-UHFFFAOYSA-N,MRHYVVXRQHQQPM,NC(=O)CN1CCN(c2ccccc2F)CC1,geom_drugs,True,batch5,1.0,0.115666776895523,0.1167189329862594,0.7000321745872498
MRJDBOASBDYEGB-UHFFFAOYSA-N,MRJDBOASBDYEGB,Cc1cccc2cc(CNC3CCCC3)c(Cl)nc12,geom_drugs,True,batch5,1.0,0.0487904772162437,0.1404290795326233,0.3850118219852447
MRQYDKPXOXQOHS-UHFFFAOYSA-O,MRQYDKPXOXQOHS,Cc1ccccc1NC(=O)C[NH+]1CCOCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5944072008132935
MRTSHEVBAREOQJ-UHFFFAOYSA-N,MRTSHEVBAREOQJ,CN(C)C(=O)c1cc(C(=O)c2c(F)cccc2F)c[nH]1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7261841297149658
MRYKKTUOUNSCLZ-UHFFFAOYSA-N,MRYKKTUOUNSCLZ,O=C(CCc1ccccc1)NC1CCCc2ccccc21,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.4923157095909118
MRZUECJGWKYVBY-UHFFFAOYSA-N,MRZUECJGWKYVBY,O=C(Cc1ccccc1F)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
MSAIMQHNXQBXFX-UHFFFAOYSA-N,MSAIMQHNXQBXFX,O=C(CCn1cnnn1)Nc1ccc(F)cc1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.0
MSBQCQGANALNGI-UHFFFAOYSA-N,MSBQCQGANALNGI,O=C(Cn1cncn1)NCc1ccccc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.6888329386711121
MSELKGDSQJSCNS-UHFFFAOYSA-N,MSELKGDSQJSCNS,O=C(NCc1ccc2c(c1)OCO2)c1ccco1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.3756021559238434
MSRYJJRXVYYSKE-UHFFFAOYSA-N,MSRYJJRXVYYSKE,O=C(NNc1cc(Cl)ccc1Cl)c1c(F)cccc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.1193837821483612
MTBMJKLNIULINY-UHFFFAOYSA-N,MTBMJKLNIULINY,CC1(C)Cc2nc3sc4c(=O)[nH]cnc4c3cc2CS1,geom_drugs,True,batch5,0.78950434923172,0.0,0.0,0.6843755841255188
MTFLSMTVMBYBGH-UHFFFAOYSA-N,MTFLSMTVMBYBGH,Cc1cc(C)c2cc(C(=O)N3CCc4ccccc4C3)[nH]c2c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
MTGGRAPODRYWNG-UHFFFAOYSA-N,MTGGRAPODRYWNG,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccccc1F,geom_drugs,True,batch5,1.0,4.8993628297466785e-05,0.0122684724628925,0.259469211101532
MTGVSBKUJTUSHK-UHFFFAOYSA-N,MTGVSBKUJTUSHK,N#CC1=C(N)N(c2ccccc2F)C2=C(CCCCC2)C1(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,0.5463443398475647,6.322223271126859e-06,0.0124181490391492,0.3341030478477478
MTSHUTAIMUKGMN-UHFFFAOYSA-N,MTSHUTAIMUKGMN,CC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.4109939336776733
MTUBOZOUYQCLOH-UHFFFAOYSA-N,MTUBOZOUYQCLOH,O=C(c1ccccc1)c1nc2c(n1O)CCCCC2,geom_drugs,True,batch5,0.949233889579773,0.173388123512268,0.1810019016265869,0.582008957862854
MTVDHPMZNYZXSB-UHFFFAOYSA-N,MTVDHPMZNYZXSB,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,0.9934038519859314,0.0093068722635507,0.0093397377058863,0.7023957967758179
MUKJIYXHRCCJPY-UHFFFAOYSA-O,MUKJIYXHRCCJPY,COc1ccc(OC)c([NH+]2Cc3ccccc3C2=N)c1,geom_drugs,True,batch5,0.8195165395736694,0.1271926313638687,0.1661471277475357,0.4627681672573089
MUQIHLDVVKALPU-UHFFFAOYSA-N,MUQIHLDVVKALPU,CCOc1ccc(C(=S)NC2CCCCC2)cc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4876864850521087
MUXFSMOAUIBJDU-UHFFFAOYSA-N,MUXFSMOAUIBJDU,O=C(NC(=O)N1CCSCC1)c1c(Cl)cccc1Cl,geom_drugs,True,batch5,1.0,0.0429786555469036,0.0439301393926143,0.4114002883434295
MVECBLIDFXQFDF-UHFFFAOYSA-N,MVECBLIDFXQFDF,c1ccc(N2CCN(C3CC4CCC3C4)CC2)cc1,geom_drugs,True,batch5,1.0,0.1028199791908264,0.109597735106945,0.6824327707290649
MVOZDXFNTCSBGD-UHFFFAOYSA-N,MVOZDXFNTCSBGD,Cc1ccccc1N(Cc1ccccc1F)S(C)(=O)=O,geom_drugs,True,batch5,0.8961308598518372,0.0,0.0,0.3928148746490478
MWVHYOZCMQDSMM-UHFFFAOYSA-N,MWVHYOZCMQDSMM,COc1ccccc1C(=O)NC1CCSc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
MWVRYWBFQRZLCD-UHFFFAOYSA-N,MWVRYWBFQRZLCD,O=C1C2=C(CCCC2)C(=O)N1CNc1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4090211093425751
MWWBIJGAJOUQTB-UHFFFAOYSA-N,MWWBIJGAJOUQTB,Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Cl,geom_drugs,True,batch5,0.8333140015602112,0.0116958590224385,0.0441218987107276,0.1950056999921798
MXEFWCFPCLDOOG-UHFFFAOYSA-N,MXEFWCFPCLDOOG,O=C(c1c(O)c2ccc(Cl)cc2[nH]c1=O)C1CC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4961420893669128
MXHAGAOJRATTSR-UHFFFAOYSA-N,MXHAGAOJRATTSR,S=C(Nc1ccc2[nH]ccc2c1)NC1CCCCC1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.2877155840396881
MXIMUYXQGYZBAE-UHFFFAOYSA-N,MXIMUYXQGYZBAE,CCOC(=O)c1c2n(c3ccc(O)cc13)CCCCC2,geom_drugs,True,batch5,0.5463443398475647,0.0005066168378107,0.0468081943690776,0.1275258809328079
MXJSSBWIVHLFQW-UHFFFAOYSA-N,MXJSSBWIVHLFQW,O=C(Nc1cccc(N2CCCC2)c1)c1cccs1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3063141405582428
MXLQAWXKAKUDHC-UHFFFAOYSA-N,MXLQAWXKAKUDHC,C=C(C)C(=O)NC1=NN(c2ccccc2)C(=O)C1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.1285639107227325
MXPKZZKGGUWLSY-UHFFFAOYSA-N,MXPKZZKGGUWLSY,O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCCO3,geom_drugs,True,batch5,1.0,0.0,0.0,0.0560249797999858
MXVUIGNHFLJLJC-UHFFFAOYSA-N,MXVUIGNHFLJLJC,O=c1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]1,geom_drugs,True,batch5,0.4206956624984741,0.0008189206710085,0.013047314248979,0.3074544668197632
MYDYNCZWXKCSCF-UHFFFAOYSA-N,MYDYNCZWXKCSCF,Cc1ccc(CNC(=O)c2cncc(Br)c2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3223430514335632
MYLKLBIVJDZYHM-UHFFFAOYSA-N,MYLKLBIVJDZYHM,CN1CCN(C(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)CC1,geom_drugs,True,batch5,1.0,0.0310183782130479,0.1435332000255584,0.636143147945404
MYPXIAZQOJNYND-UHFFFAOYSA-N,MYPXIAZQOJNYND,Cc1ccc(C(=O)NCc2ccccc2)cc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
MYTHGUDXCUXDDA-UHFFFAOYSA-N,MYTHGUDXCUXDDA,CCC(C)c1ccccc1NC(=O)c1cccnc1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.328743577003479
MYUMOTPLLNWDFD-UHFFFAOYSA-O,MYUMOTPLLNWDFD,CC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.1301615685224533
MYZFWUIDLAUZPJ-UHFFFAOYSA-N,MYZFWUIDLAUZPJ,Cn1cnnc1SCC(=O)Nc1ccccc1F,geom_drugs,True,batch5,0.5504130125045776,0.0,0.0,0.4896702170372009
MZAQOOWXHQBKBK-UHFFFAOYSA-N,MZAQOOWXHQBKBK,O=C(Nc1ccccc1)N1CCC(c2ccccc2)C1,geom_drugs,True,batch5,1.0,0.0012844672892242,0.0436940938234329,0.055940818041563
MZFMWBVFRIBICR-UHFFFAOYSA-O,MZFMWBVFRIBICR,C[NH2+]Cc1ccccc1Sc1ccc(OC)cc1,geom_drugs,True,batch5,1.0,0.1092036888003349,0.140928104519844,0.7967819571495056
MZFSLSJXCHIAFQ-UHFFFAOYSA-N,MZFSLSJXCHIAFQ,c1ccc(CN2OCC3Cn4c(nc5ccccc54)C32)cc1,geom_drugs,True,batch5,1.0,0.0333151221275329,0.1946154832839965,0.2805919945240021
MZUWVZXEXPMKCO-SAPNQHFASA-N,MZUWVZXEXPMKCO,O=C(N/N=C1\CCc2ccccc21)c1ccncc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5189855098724365
MZYXEWJPMVFBHG-UHFFFAOYSA-N,MZYXEWJPMVFBHG,c1ccc(NC2=NCCN2CCC2CCCC2)cc1,geom_drugs,True,batch5,0.8454599976539612,0.0408569313585758,0.0442457459867,0.4530966281890869
NADQAYMPDNVCHO-UHFFFAOYSA-N,NADQAYMPDNVCHO,CN=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.8811323046684265,0.0615580528974533,0.0910423994064331,0.4887552857398987
NAJSMHGCAMZELH-UHFFFAOYSA-N,NAJSMHGCAMZELH,CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.971268594264984
NAMQJTJLKSDSAA-UHFFFAOYSA-O,NAMQJTJLKSDSAA,COC1CCCCC1[NH2+]CCc1ccccc1,geom_drugs,True,batch5,1.0,0.0710029900074005,0.1055812090635299,0.3431821763515472
NAMXXOKTWWRCJB-UHFFFAOYSA-N,NAMXXOKTWWRCJB,Cc1nn(C)cc1CNC(=O)C1(C)CC1(Cl)Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
NANBGJYQDDUWMN-UHFFFAOYSA-N,NANBGJYQDDUWMN,COC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1,geom_drugs,True,batch5,0.39475217461586,0.0011261268518865,0.0458168275654315,0.2761315703392029
NANCECQCVZNYRK-UHFFFAOYSA-N,NANCECQCVZNYRK,Cc1nn2c(N3CCN(C)CC3)c3c(nc2c1-c1ccccc1)CCCC3,geom_drugs,True,batch5,0.6541869640350342,0.1087950766086578,0.1438461542129516,0.8075875043869019
NAPZFQZXVBWLTG-UHFFFAOYSA-N,NAPZFQZXVBWLTG,CCCCC1NC(=S)N(C2CCCCC2)C1=O,geom_drugs,True,batch5,0.8754721879959106,0.0,0.0,0.1980566084384918
NAYMIPUFIQUKOS-UHFFFAOYSA-N,NAYMIPUFIQUKOS,CCOC(=O)c1c(C)oc2c1cc(O)c1ccccc12,geom_drugs,True,batch5,1.0,0.0218793004751205,0.0467847548425197,0.0
NBADQJVECXDTDV-UHFFFAOYSA-O,NBADQJVECXDTDV,CC[NH2+]Cc1cc(Cl)cc(OC)c1OC(C)C,geom_drugs,True,batch5,1.0,0.0033446673769503,0.1463112235069275,0.118715614080429
NBHFWMITXRYMCK-SNAWJCMRSA-N,NBHFWMITXRYMCK,O=C(/C=C/c1c(F)cccc1Cl)Nc1ccncc1,geom_drugs,True,batch5,0.9318031668663024,0.0,0.0,0.6973521113395691
NBKDMBGWUXYCJB-UHFFFAOYSA-N,NBKDMBGWUXYCJB,Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C)CC1,geom_drugs,True,batch5,0.927359104156494,0.0466416142880916,0.1361042410135269,0.0
NBRRQUKYSKMPCJ-UHFFFAOYSA-O,NBRRQUKYSKMPCJ,CCCCCCCN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch5,1.0,0.0137095302343368,0.0494438745081424,0.4076460301876068
NCBSEFLBPQTPAA-UHFFFAOYSA-N,NCBSEFLBPQTPAA,Cc1cccnc1NC(=S)NC(=O)c1cccs1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.2974778413772583
NCIKIXIOZWWGIC-UHFFFAOYSA-N,NCIKIXIOZWWGIC,Cc1cc2c(cc1C)NC(c1cccnc1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch5,0.949233889579773,0.0,0.0,0.3461399972438812
NCSMCVZNYCCOGI-UHFFFAOYSA-N,NCSMCVZNYCCOGI,COc1ccc(C(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.3473800420761108
NCZNAJAPCJDFJA-UHFFFAOYSA-N,NCZNAJAPCJDFJA,CN(C)c1cccc(NC(=O)C2(C)CC2(Cl)Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
NDEYJZJJXSJYSF-OUKQBFOZSA-N,NDEYJZJJXSJYSF,C/C(=C\C(=S)Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5391255617141724
NDGDBPDXUSFOML-UHFFFAOYSA-N,NDGDBPDXUSFOML,CCOC(=O)CC1=CC(=O)Nc2ccccc2N1,geom_drugs,True,batch5,0.6501182317733765,0.0417103581130504,0.0431255996227264,0.6512982845306396
NDYIPVJVZMTHNQ-UHFFFAOYSA-N,NDYIPVJVZMTHNQ,CC1CN(C(=S)Nc2ccc(Br)cc2)CC(C)O1,geom_drugs,True,batch5,0.7230842709541321,0.0,0.0,0.3215184509754181
NDZFXJRVGPALFC-UHFFFAOYSA-N,NDZFXJRVGPALFC,CCN1C(=O)NC2=C(C(=O)c3ccccc32)C1c1ccccc1F,geom_drugs,True,batch5,0.7676295638084412,0.0035892643500119,0.0415473729372024,0.3305382132530212
NDZGLESCGLENIS-UHFFFAOYSA-N,NDZGLESCGLENIS,C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3815667927265167
NEBLOWDPQKVZJW-UHFFFAOYSA-O,NEBLOWDPQKVZJW,[NH3+]CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.7814270853996277,0.0509140528738498,0.1444875448942184,0.455478698015213
NEPNLKIYIHRXKX-NVNXTCNLSA-N,NEPNLKIYIHRXKX,C/C(=N/NC(=O)c1ccc(Cl)s1)c1cccnc1,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.5859444737434387
NEYDICZBWCPLRV-UHFFFAOYSA-N,NEYDICZBWCPLRV,Cc1cc(NC(=O)c2ccccc2F)n(C(C)(C)C)n1,geom_drugs,True,batch5,0.8442438840866089,0.0,0.0,0.0
NEYQMDKNTNOJTB-UHFFFAOYSA-N,NEYQMDKNTNOJTB,Cc1cnc(=O)[nH]c1SCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.8718238472938538,0.0261684842407703,0.0286246333271265,0.5307762026786804
NFAMOUTYHSSMOE-UHFFFAOYSA-N,NFAMOUTYHSSMOE,O=C(NC(=S)N1CCCCC1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.3391471803188324
NFAPARBFVDLKOR-UHFFFAOYSA-N,NFAPARBFVDLKOR,CC1(C)N=C(N)NC(Nc2ccccc2Cl)=N1,geom_drugs,True,batch5,0.7814270853996277,0.0162072200328111,0.0452654138207435,0.4708763360977173
NFBVRKWTFKIBOD-UHFFFAOYSA-N,NFBVRKWTFKIBOD,O=C(OC1CN2CCC1CC2)C1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch5,1.0,0.0861431658267974,0.0905116945505142,0.0
NFCFGTYWNGTDAJ-UHFFFAOYSA-N,NFCFGTYWNGTDAJ,CCOc1ccc(NC2=CC(=O)CCC2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
NFUCNAREVSTFNC-UHFFFAOYSA-N,NFUCNAREVSTFNC,O=C(O)CC1NC(=S)N(c2ccccc2)C1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.3050502240657806
NFWFOKCURRXSHK-UHFFFAOYSA-N,NFWFOKCURRXSHK,Cc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.295663058757782
NFXFDSQYCZBVPR-UHFFFAOYSA-N,NFXFDSQYCZBVPR,Fc1ccc(-n2c(CN3CCCCC3)n[nH]c2=S)cc1,geom_drugs,True,batch5,0.8276538848876953,0.0584172271192073,0.1287390291690826,0.0
NFYPLDGIQMKKPV-GZTJUZNOSA-N,NFYPLDGIQMKKPV,C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccncc1,geom_drugs,True,batch5,0.7854957580566406,0.0,0.0,0.58558189868927
NFZGAICDILYENF-UHFFFAOYSA-N,NFZGAICDILYENF,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.0132643636316061,0.083231434226036,0.2457974255084991
NGAGMBNBKCDCDJ-UHFFFAOYSA-N,NGAGMBNBKCDCDJ,O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12,geom_drugs,True,batch5,0.7498234510421753,0.0467723086476326,0.1084532290697097,0.0
NGAWLZUGIJIFKR-UHFFFAOYSA-N,NGAWLZUGIJIFKR,Cc1cc(C)nc(NC(=O)c2ccc(Br)s2)n1,geom_drugs,True,batch5,0.7157426476478577,0.0,0.0,0.3987895846366882
NGHTXZCKLWZPGK-UHFFFAOYSA-N,NGHTXZCKLWZPGK,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.4639870226383209
NGLHXBUDCGSGPT-UHFFFAOYSA-N,NGLHXBUDCGSGPT,O=C(Nc1ccccc1)C(Cl)C(=O)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3353211283683777
NHCJNGAPMGVQTP-UHFFFAOYSA-N,NHCJNGAPMGVQTP,N#Cc1cccc(NC(=O)CC2CCCC2)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.9314461946487428
NHKDNNJILNMIFC-UHFFFAOYSA-N,NHKDNNJILNMIFC,COc1c(C(C)C)cc(NC(C)=O)cc1C(C)C,geom_drugs,True,batch5,1.0,0.0,0.0,0.3289592266082763
NHKSYIGANNWDLV-UHFFFAOYSA-N,NHKSYIGANNWDLV,CCc1ccccc1NC(=S)Nn1cnnc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7009081840515137
NIGHNDZWHMYZDR-UHFFFAOYSA-N,NIGHNDZWHMYZDR,Clc1ccc(C=NC23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch5,1.0,0.0650430992245674,0.1555206179618835,0.9562230110168456
NINIDNJOARBXJV-UHFFFAOYSA-N,NINIDNJOARBXJV,COc1ccc(Nc2nc(Cl)c(C=O)s2)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.1425570398569107
NIRXFWNBVKSCOD-UHFFFAOYSA-O,NIRXFWNBVKSCOD,Clc1ccc(OCCC[NH+]2CCCC2)cc1Cl,geom_drugs,True,batch5,1.0,0.1422197669744491,0.1422221064567566,0.7719630002975464
NITWHXYORYZHGR-UHFFFAOYSA-N,NITWHXYORYZHGR,CCN1CCN(CC(=O)c2cc(Cl)ccc2Cl)CC1,geom_drugs,True,batch5,1.0,0.010503183118999,0.1251905560493469,0.0
NIVKYFMSODCHBA-UHFFFAOYSA-N,NIVKYFMSODCHBA,CN1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1,geom_drugs,True,batch5,0.6201061010360718,9.939128176483791e-06,0.1391816139221191,0.0
NIZDSIGQLYCWQN-UHFFFAOYSA-N,NIZDSIGQLYCWQN,N#Cc1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N,geom_drugs,True,batch5,0.8932783007621765,0.0009754229104146,0.0107894148677587,0.3595125675201416
NJABLNLHPFZSJL-UHFFFAOYSA-N,NJABLNLHPFZSJL,Cc1ccccc1NC(=O)NCC1CCCO1,geom_drugs,True,batch5,1.0,0.01961350440979,0.0427447892725467,0.0
NJBTVKVEVLOOST-UHFFFAOYSA-O,NJBTVKVEVLOOST,CN1CCC[NH+](S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch5,1.0,0.0145885599777102,0.1300825029611587,0.0
NJEOOOHWJNBBTC-UHFFFAOYSA-N,NJEOOOHWJNBBTC,CCN1CNC(=S)N(CCc2ccccc2)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7097207903862
NJJGTNPEADIOLQ-UHFFFAOYSA-N,NJJGTNPEADIOLQ,Cc1ccccc1NC(=S)N(C)Cc1cn(C)c2ccccc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.6231329441070557
NJKOKKQZGZQPAS-FOWTUZBSSA-N,NJKOKKQZGZQPAS,Cc1ccc(N/N=C2\COC(C)(C)CC2=O)cc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.0
NJRLTELYDXFPPE-WQLSENKSSA-N,NJRLTELYDXFPPE,CC(C)(C)/C(O)=C/c1nc2ccccc2[nH]c1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.0335851870477199
NJSNBZHYYZEIQC-UHFFFAOYSA-N,NJSNBZHYYZEIQC,O=C(NC1CCCCC1)C(=S)N1CCOCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2103246450424194
NKBPLOQRMUVJTN-UHFFFAOYSA-O,NKBPLOQRMUVJTN,CCC1(OC(=O)c2ccccc2)CC(C)[NH+](C)CC1C,geom_drugs,True,batch5,1.0,0.0694070979952812,0.0694665610790252,0.6989376544952393
NKGZSVBQVPISAT-ONEGZZNKSA-N,NKGZSVBQVPISAT,C/C=C/Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch5,0.9224947094917296,0.0423137657344341,0.0425521209836006,0.4582281410694122
NKUSQXVRDAGVMH-UHFFFAOYSA-O,NKUSQXVRDAGVMH,COc1ccccc1C[NH2+]C1CCCc2ccccc21,geom_drugs,True,batch5,1.0,0.0728517994284629,0.1272958368062973,0.9222031831741332
NKYMVQPXXTZHSF-UHFFFAOYSA-N,NKYMVQPXXTZHSF,O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.6711704730987549
NLJCMIFTSLPBKU-UHFFFAOYSA-N,NLJCMIFTSLPBKU,O=C(CSc1ccc(Cl)cc1)NCc1ccco1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.796336829662323
NLPZWPPSDTUKAJ-UHFFFAOYSA-N,NLPZWPPSDTUKAJ,CC1CCc2c(sc3ncn(CCO)c(=O)c23)C1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.1130364015698432
NLUFHHLLXYFCRV-UHFFFAOYSA-O,NLUFHHLLXYFCRV,Cc1ccc([NH2+]C2=NCC(=O)N2C2CCCC2)c(C)c1,geom_drugs,True,batch5,1.0,0.0446179695427417,0.0464036874473094,0.6716658473014832
NLXVBBUYEXXZMJ-UHFFFAOYSA-N,NLXVBBUYEXXZMJ,C=CCC(NC(C)c1ccccc1)c1ccco1,geom_drugs,True,batch5,1.0,0.1234298571944236,0.1383741348981857,0.7540271878242493
NMISWCHMZRGKQP-XNTDXEJSSA-N,NMISWCHMZRGKQP,O=C(Cc1ccccc1)N/N=C/c1ccc[nH]1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.9050112366676332
NMWDLGZDEOKFKD-UHFFFAOYSA-N,NMWDLGZDEOKFKD,O=C(Nc1ccccc1)N(C1=NCCC1)c1ccccc1,geom_drugs,True,batch5,1.0,0.104602076113224,0.1057936996221542,0.6100819706916809
NMWNNVAECBLGFO-UHFFFAOYSA-N,NMWNNVAECBLGFO,O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl,geom_drugs,True,batch5,0.7676295638084412,0.0500939823687076,0.0519639998674392,0.7492631077766418
NMYZFWHZPORDEM-UHFFFAOYSA-N,NMYZFWHZPORDEM,CC1C(=O)Nc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.7721186280250549,0.0053631588816642,0.0113590527325868,0.5923508405685425
NMZNCVQZSKDNES-UHFFFAOYSA-N,NMZNCVQZSKDNES,CC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.1682700514793396
NNCVZGQRWFDWJK-UHFFFAOYSA-N,NNCVZGQRWFDWJK,Cc1nc2ccccc2c2oc(C(=O)NC3CC3)cc12,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.4004084765911102
NNKREQOEPILALQ-UHFFFAOYSA-N,NNKREQOEPILALQ,Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch5,0.9970521926879884,0.0239691846072673,0.0433951653540134,0.4272523820400238
NNLZCDPCFLBHEC-UHFFFAOYSA-N,NNLZCDPCFLBHEC,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1,geom_drugs,True,batch5,0.94516521692276,0.0275818202644586,0.1797374635934829,0.5091642737388611
NNLZQQMDIFUVRE-UHFFFAOYSA-N,NNLZQQMDIFUVRE,COc1ccc2c3c([nH]c2c1)C(C)N(C(C)=O)CC3,geom_drugs,True,batch5,1.0,0.0,0.0,0.4495832920074463
NNOXETWBPUKXET-UHFFFAOYSA-N,NNOXETWBPUKXET,N#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCC2,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.1370779573917389
NNPJGVWZZYRALN-UHFFFAOYSA-N,NNPJGVWZZYRALN,CCN(Cc1ccncc1)C(=S)Nc1ccccc1,geom_drugs,True,batch5,0.949233889579773,0.0,0.0,0.7310140132904053
NNQSSUNKDHQBMH-UHFFFAOYSA-N,NNQSSUNKDHQBMH,CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCC2,geom_drugs,True,batch5,0.5682191252708435,0.0,0.0,0.2153846621513366
NNRCABOYOAKUFB-UHFFFAOYSA-N,NNRCABOYOAKUFB,Cc1noc(N)c1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,0.8442438840866089,0.0,0.0,0.3603400290012359
NNTIHXDYGVQYTC-UHFFFAOYSA-N,NNTIHXDYGVQYTC,CC(NC(=O)c1cc(Br)ccc1Cl)c1ccccc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4884317517280578
NNWBZHAGIWEGPU-VBKFSLOCSA-N,NNWBZHAGIWEGPU,C/C(=N/NC(=O)Cc1ccccc1)c1ccc(C)s1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0242114514112472
NOBILKXGNDGUGK-UHFFFAOYSA-N,NOBILKXGNDGUGK,O=C1CC(C(=O)Nc2ccccc2)C2(CCCC2)O1,geom_drugs,True,batch5,0.6460495591163635,0.0043019540607929,0.0447667650878429,0.4101542234420776
NOIISULKBZHFTG-UHFFFAOYSA-N,NOIISULKBZHFTG,Cc1occc1C(=O)NCCc1ccc(Cl)cc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.4012011289596557
NOJNAJJRIVJHQE-UHFFFAOYSA-N,NOJNAJJRIVJHQE,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,0.8949147462844849,0.012282065115869,0.02284412458539,0.6976976990699768
NOKOBQGXUQIIOX-RVDMUPIBSA-N,NOKOBQGXUQIIOX,CN1/C(=C/C(=S)NC(=O)C2CCC2)C(C)(C)c2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.7241753935813904
NOPKPPIKSUUGKJ-UHFFFAOYSA-O,NOPKPPIKSUUGKJ,CN1CCC([NH+](C)c2ncnc3ccc(Br)cc23)CC1,geom_drugs,True,batch5,1.0,0.1232581660151481,0.1339460909366607,0.4899741113185882
NOQNUDCLYPRHDN-DHDCSXOGSA-N,NOQNUDCLYPRHDN,COc1ccc(Br)cc1/C=C1\Oc2ccccc2NC1=O,geom_drugs,True,batch5,0.7676295638084412,0.0,0.0,0.0947101190686225
NOQRQTTZZORCTQ-UHFFFAOYSA-N,NOQRQTTZZORCTQ,CN1CCN(c2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)CC1,geom_drugs,True,batch5,0.9168045520782472,0.0058201267383992,0.1335768401622772,0.4947109222412109
NOXNIJGWSZNHID-UHFFFAOYSA-N,NOXNIJGWSZNHID,S=C(NCc1ccncc1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.0
NOYBSQMFVVVWJZ-UHFFFAOYSA-N,NOYBSQMFVVVWJZ,Cc1cc(C)c(OCCCn2ccnc2)c(C)c1,geom_drugs,True,batch5,1.0,0.0626044273376464,0.1921658366918563,0.3829452395439148
NPBJOTYNAIDZFU-UHFFFAOYSA-N,NPBJOTYNAIDZFU,CC(C)N=C(Nc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch5,0.7814270853996277,0.0590900219976902,0.1478371322154998,0.0
NPIJXUGEZHABCE-UHFFFAOYSA-N,NPIJXUGEZHABCE,COc1ccc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)cc1,geom_drugs,True,batch5,0.7716982960700989,3.260456651332788e-05,0.0574938543140888,0.0379445515573024
NPOOPJOEQAWGNZ-UHFFFAOYSA-N,NPOOPJOEQAWGNZ,CCC(C)Nc1nc2ccccc2n2c(C)nnc12,geom_drugs,True,batch5,0.6022999882698059,0.0,0.0,0.141946941614151
NQBHBUSATGVQBF-RGIROJJOSA-N,NQBHBUSATGVQBF,COc1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0
NQHFHFYENWVAMG-UHFFFAOYSA-N,NQHFHFYENWVAMG,O=C(Nc1ccc(Cl)cc1)Nc1cnccn1,geom_drugs,True,batch5,0.6201061010360718,0.0429040156304836,0.0434770807623863,0.390760064125061
NQMHQXOMABYIMU-UHFFFAOYSA-N,NQMHQXOMABYIMU,Cn1ncc(Br)c1C(=O)NC1CCCCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6536855697631836
NQNOEHOFWWCDBY-UHFFFAOYSA-N,NQNOEHOFWWCDBY,O=S(=O)(NN=C1CCCCC1)c1ccccc1,geom_drugs,True,batch5,0.8754721879959106,0.0,0.0,0.2785115540027618
NQQHRVRQXJDWRF-UHFFFAOYSA-N,NQQHRVRQXJDWRF,COC(=O)c1ccc(N2CCCCC2)c(N)c1,geom_drugs,True,batch5,1.0,0.0246751569211483,0.0470700711011886,0.3052508234977722
NQYBRPGFHNSPPI-UHFFFAOYSA-N,NQYBRPGFHNSPPI,CC(C)c1ccc(Nc2ncccc2C#N)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1104219928383827
NRCPSSPRJLREJB-UHFFFAOYSA-O,NRCPSSPRJLREJB,C1CCN(CCC[NH2+]C2C3CC4CC(C3)CC2C4)C1,geom_drugs,True,batch5,1.0,0.030653977766633,0.1095822304487228,0.1661732792854309
NRVFVAJZWDWQBR-UHFFFAOYSA-N,NRVFVAJZWDWQBR,Cc1nc2ccccn2c1C(=O)NC1CCCCC1,geom_drugs,True,batch5,0.8276538848876953,0.0,0.0,0.0
NRXNKJWPMZJDCX-UHFFFAOYSA-N,NRXNKJWPMZJDCX,O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
NSPIPUVWRULIQE-UHFFFAOYSA-N,NSPIPUVWRULIQE,Cc1cc(C)c2c(CC(=O)NC(C)C)coc2c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5981301665306091
NSPRWLFSLQVCCC-UHFFFAOYSA-N,NSPRWLFSLQVCCC,COc1ccc(Cl)cc1NC(=S)Nc1ccccc1C,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.0
NSVUJDXSGNZKSL-UHFFFAOYSA-N,NSVUJDXSGNZKSL,CCc1ccc(Oc2cc(C)nc(N)n2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3090092539787292
NSWYABDOFOPLSA-YFHOEESVSA-N,NSWYABDOFOPLSA,Cc1cc(Br)c2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2,geom_drugs,True,batch5,0.9410965442657472,0.0,0.0,0.3613044619560241
NSXGXICKDFXTCL-UHFFFAOYSA-N,NSXGXICKDFXTCL,O=C(NCc1ccccn1)c1cc(Br)ccc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.4002233743667602
NSXKYUJNYQTJLA-UHFFFAOYSA-N,NSXKYUJNYQTJLA,O=S(=O)(Nc1ccc(C(F)(F)F)cn1)c1ccccc1,geom_drugs,True,batch5,0.6724134087562561,0.0027065714821219,0.0104692112654447,0.8660041689872742
NTONURKZJLUFAV-UHFFFAOYSA-N,NTONURKZJLUFAV,Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5434706807136536
NTQGEZJOMVFLMK-UHFFFAOYSA-N,NTQGEZJOMVFLMK,CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccc(F)cc1,geom_drugs,True,batch5,0.9970521926879884,0.0735106393694877,0.0794162973761558,0.5438889861106873
NTSCNXBLLONPBI-UHFFFAOYSA-N,NTSCNXBLLONPBI,Cc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccco1)N2,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.0
NTXCIUMEAPDNGT-UHFFFAOYSA-N,NTXCIUMEAPDNGT,COc1ccc(Br)cc1CNC(C)c1ccccc1,geom_drugs,True,batch5,1.0,0.1245782375335693,0.1247061416506767,0.572753369808197
NUAPAFWITLIDKD-UHFFFAOYSA-N,NUAPAFWITLIDKD,O=C(NCc1ccc(F)cc1)c1cnc(Cl)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3049553334712982
NUCFXYOLUINTLJ-UHFFFAOYSA-N,NUCFXYOLUINTLJ,Cc1ccc(C)c(NS(=O)(=O)c2ccccc2C)c1,geom_drugs,True,batch5,0.8235852122306824,0.0,0.0,0.1286311447620391
NUIYXMJAIHXYMY-UHFFFAOYSA-N,NUIYXMJAIHXYMY,CCSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.5258145332336426
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OLHRCKFHGSKSLG-UHFFFAOYSA-O,OLHRCKFHGSKSLG,CC1CC[NH+](Cc2cc(=O)oc3ccc(C(C)C)cc23)CC1,geom_drugs,True,batch5,0.953302562236786,0.017217606306076,0.0754199102520942,0.2891278862953186
OLNLOSMKTBCBJL-UHFFFAOYSA-N,OLNLOSMKTBCBJL,NNC(=O)CCn1c2ccccc2c2ccccc21,geom_drugs,True,batch5,0.4985260963439941,0.0,0.0,0.167286530137062
OLSHIGRVCLMZIR-UHFFFAOYSA-N,OLSHIGRVCLMZIR,COc1ccc(CNc2ccccn2)c(O)c1,geom_drugs,True,batch5,0.9192217588424684,0.1562815904617309,0.1575053185224533,0.6643921732902527
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OMHHMEACXZKMLK-UHFFFAOYSA-N,OMHHMEACXZKMLK,CC(N=Cc1cccc(O)c1O)c1ccccc1,geom_drugs,True,batch5,1.0,0.0724903717637062,0.1462545394897461,0.0
OMIRGCIRVHGDRY-UHFFFAOYSA-N,OMIRGCIRVHGDRY,Cc1ccc(C(C)NC(=O)C2CCCC2)c(C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5063021779060364
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ONOCFBWSGWWGAR-UHFFFAOYSA-N,ONOCFBWSGWWGAR,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1,geom_drugs,True,batch5,1.0,0.0325360260903835,0.0433924011886119,0.3007289469242096
ONSQUXZPOPTSQF-UHFFFAOYSA-N,ONSQUXZPOPTSQF,CN(C)CCCC1(O)c2ccccc2CCc2ccccc21,geom_drugs,True,batch5,0.9192217588424684,0.0963113084435463,0.105514220893383,0.8253899812698364
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OOCYOQPXYLFKIH-UHFFFAOYSA-N,OOCYOQPXYLFKIH,Cc1ccc2[nH]c3c(N4CCCCCC4)ncnc3c2c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
OOJNELXWRKRYSI-UHFFFAOYSA-N,OOJNELXWRKRYSI,c1ccc(NCc2nnc3n2CCCCC3)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.795291543006897
OOMWDVDTDKNMCP-UHFFFAOYSA-N,OOMWDVDTDKNMCP,O=C(O)c1ccccc1Nc1ccnc(Cl)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1381117701530456
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OPGNPYHYVUZBLT-UHFFFAOYSA-O,OPGNPYHYVUZBLT,CC1=[N+](CC(=O)NC(C)(C)C)CCc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.2995724380016327
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OQMONEKTLCOEPM-UHFFFAOYSA-N,OQMONEKTLCOEPM,N#Cc1sc(NCc2cccc(Cl)c2)nc1Cl,geom_drugs,True,batch5,0.6557783484458923,0.0,0.0,0.6969892978668213
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OQSFPJGKCRSQOW-UHFFFAOYSA-N,OQSFPJGKCRSQOW,Cc1ccc(O)c(CCc2ccc(O)cc2)n1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.9206099510192872
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ORDQLBPVTDBSTI-UHFFFAOYSA-N,ORDQLBPVTDBSTI,O=C1CN(C(=O)c2ccc(Cl)nc2)c2ccccc2N1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.5290083885192871
ORJGIKCWFUFXCO-UHFFFAOYSA-N,ORJGIKCWFUFXCO,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1,geom_drugs,True,batch5,0.7076653242111206,0.0,0.0,0.795389711856842
ORNBQBCIOKFOEO-QGVNFLHTSA-N,ORNBQBCIOKFOEO,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch5,1.0,0.0,0.0,0.555778443813324
ORNBQBCIOKFOEO-UHFFFAOYSA-N,ORNBQBCIOKFOEO,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,geom_drugs,True,batch5,1.0,0.0,0.0,0.5185846090316772
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OSIWOKIUAAPDES-UHFFFAOYSA-N,OSIWOKIUAAPDES,CN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)CC1,geom_drugs,True,batch5,1.0,0.0196351893246173,0.0624296069145202,0.8322586417198181
OSNILPMOSNGHLC-UHFFFAOYSA-O,OSNILPMOSNGHLC,COc1ccc(C(C)=O)cc1C[NH+]1CCCCC1,geom_drugs,True,batch5,0.8714034557342529,0.013873366639018,0.1381407529115677,0.0
OSNWJRWUIGPTGF-UHFFFAOYSA-N,OSNWJRWUIGPTGF,CCN1CC(O)=C(c2nc3ccccc3s2)C1=N,geom_drugs,True,batch5,0.8413913249969482,0.0,0.0,0.4412513971328735
OSPHVADTUBWZKW-UHFFFAOYSA-N,OSPHVADTUBWZKW,O=C(NC1CCCC1)C1CCN(c2nccs2)CC1,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.3647179901599884
OSPIDPFZYXYNBW-UHFFFAOYSA-N,OSPIDPFZYXYNBW,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,0.7457547783851624,0.0630150362849235,0.146175131201744,0.5830961465835571
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OSVTWMJUVONXFL-UHFFFAOYSA-N,OSVTWMJUVONXFL,CSc1ccccc1NC(=S)Nc1cc(C)cc(C)c1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.5332086682319641
OSWOGUAWTJWKCY-UHFFFAOYSA-N,OSWOGUAWTJWKCY,CN(C)C=Nc1nc2ccccc2nc1N1CCCC1,geom_drugs,True,batch5,0.6938678622245789,0.0931541696190834,0.1493938267230987,0.3404239118099212
OTCIMHQAJPECAO-UHFFFAOYSA-N,OTCIMHQAJPECAO,CC(C)CN1CN(Cc2ccccc2)CNC1=S,geom_drugs,True,batch5,1.0,0.0,0.0,0.21619813144207
OTDXIZVTZSQMNE-UHFFFAOYSA-N,OTDXIZVTZSQMNE,CN1CCN(NC(=O)c2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch5,1.0,0.1006499081850051,0.138670414686203,0.5327862501144409
OTDXXRMGRCQLGN-UHFFFAOYSA-N,OTDXXRMGRCQLGN,Cc1ccc(C)c(NC(=S)N2CCCCC2CO)c1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.1194341108202934
OTHCKXXKXNLPDP-UHFFFAOYSA-N,OTHCKXXKXNLPDP,O=C(NCc1cccs1)Nc1cccc(Cl)c1,geom_drugs,True,batch5,0.7457547783851624,0.0192505773156881,0.0418722927570343,0.2873547673225403
OTJDAGOKXMEVGC-UHFFFAOYSA-N,OTJDAGOKXMEVGC,CC(C)N(Cc1ccccc1)C(=S)Nc1ccccc1F,geom_drugs,True,batch5,0.8701874017715454,0.0,0.0,0.0
OTJGJCAHICBBBD-UHFFFAOYSA-N,OTJGJCAHICBBBD,CCOC(=O)Cc1c(Cl)c2ccccc2[nH]c1=O,geom_drugs,True,batch5,1.0,0.0420674532651901,0.0435590893030166,0.3041702508926391
OTQPXVTYLZJXBF-LSRQXAJVSA-N,OTQPXVTYLZJXBF,COC(=O)/C(C(=N)c1c(F)cccc1Cl)=C(\C)O,geom_drugs,True,batch5,0.6719930768013,0.0154587747529149,0.0323772653937339,0.0
OTSRWQVQYSTABW-UHFFFAOYSA-N,OTSRWQVQYSTABW,Cc1ccc(NC(C)c2cc(Cl)ccc2O)cc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0195351187139749
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OUNURTKDWRFINH-UHFFFAOYSA-N,OUNURTKDWRFINH,COc1ccccc1-c1nnc(NC(C)=O)s1,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.6406581997871399
OVASXYQMFIWFPN-UHFFFAOYSA-N,OVASXYQMFIWFPN,O=c1cc(CN2CCCCC2)nc(C2CC2)[nH]1,geom_drugs,True,batch5,0.9970521926879884,0.1356964409351349,0.1412446945905685,0.7271074056625366
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OVIFTKWPIZLZSG-UHFFFAOYSA-N,OVIFTKWPIZLZSG,O=P(CO)(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7889437079429626
OVQBTCFUGSFJEN-UHFFFAOYSA-N,OVQBTCFUGSFJEN,O=C(c1ccccc1-c1nc2ccccc2[nH]1)N1CCCCC1,geom_drugs,True,batch5,0.6938678622245789,0.0,0.0,0.1492555141448974
OWDVNHZQAMPPHE-UHFFFAOYSA-N,OWDVNHZQAMPPHE,Cc1sc2nc(-c3cccs3)nc(N3CCCN(C)CC3)c2c1C,geom_drugs,True,batch5,0.520400881767273,0.0260339211672544,0.1271682232618332,0.364408016204834
OWGLFIKZKQOYHZ-UHFFFAOYSA-N,OWGLFIKZKQOYHZ,O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1,geom_drugs,True,batch5,1.0,0.0175095442682504,0.1334106475114822,0.0
OWIDTMRKVBTEHI-UHFFFAOYSA-N,OWIDTMRKVBTEHI,CCc1sc(C(=O)NCc2ccco2)cc1C,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.5753964781761169
OWJHPONOEAPEOA-UHFFFAOYSA-N,OWJHPONOEAPEOA,CC(=O)Nn1c(C)nnc1-n1nc(C)cc1C,geom_drugs,True,batch5,0.598231315612793,0.0,0.0,0.6351887583732605
OWKAGTKPPSXIRZ-UHFFFAOYSA-N,OWKAGTKPPSXIRZ,O=C(NCC1CCCO1)c1ccc(F)c2ccccc12,geom_drugs,True,batch5,0.7498234510421753,0.0,0.0,0.4019292593002319
OWQUZNMMYNAXSL-UHFFFAOYSA-O,OWQUZNMMYNAXSL,C[NH+]1CCC(OC(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch5,0.8195165395736694,0.0002093915245495,0.1355473846197128,0.0
OXBBAIOVUJJDDT-UHFFFAOYSA-N,OXBBAIOVUJJDDT,N#CC1=C(S)N(c2ccccc2)C2(CCCCC2)NC1=O,geom_drugs,True,batch5,0.598231315612793,0.0,0.0,0.6715457439422607
OXHCYXWMAGJQFK-UHFFFAOYSA-N,OXHCYXWMAGJQFK,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccnc1,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.3705095946788788
OXLUOLIRIUFVTL-UHFFFAOYSA-N,OXLUOLIRIUFVTL,CC(C)C(=O)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.6799697875976562
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OYAFGFKQIQVEQH-UHFFFAOYSA-N,OYAFGFKQIQVEQH,Cc1ccc(NC(=O)CN2CCCCCC2)c(Br)c1,geom_drugs,True,batch5,1.0,0.0484092012047767,0.1192244365811348,0.0
OYHDMXUZYZWYHJ-UHFFFAOYSA-N,OYHDMXUZYZWYHJ,Cc1ccc(C)c(NC(=S)NCc2cccn2C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
OYIPHOCMOHVNTH-UHFFFAOYSA-N,OYIPHOCMOHVNTH,CCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
OYPPVKRFBIWMSX-SXGWCWSVSA-O,OYPPVKRFBIWMSX,C[NH+](C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,geom_drugs,True,batch5,1.0,0.0029845193494111,0.1431275159120559,0.0728238448500633
OYSCCQXOURQVRE-UHFFFAOYSA-O,OYSCCQXOURQVRE,CC(C)C(O)(CC#CC[NH+]1CCCC1)c1ccccc1,geom_drugs,True,batch5,1.0,0.083341084420681,0.1244436576962471,0.8544304966926575
OYUVXZODCJOKND-UHFFFAOYSA-N,OYUVXZODCJOKND,Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1C,geom_drugs,True,batch5,0.4985260963439941,0.0,0.0,0.2796184122562408
OZIHTSCFUFFMLM-RVDMUPIBSA-N,OZIHTSCFUFFMLM,CC(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.0
OZISUROFJWDSRG-UHFFFAOYSA-N,OZISUROFJWDSRG,CN1CCN(c2c(N)c(=O)oc3ccccc23)CC1,geom_drugs,True,batch5,0.7279486656188965,0.0753166824579238,0.088491253554821,0.510937511920929
OZXAIWQZLIBDPH-UHFFFAOYSA-N,OZXAIWQZLIBDPH,c1ccc2cc(OCCN3CCCC3)ccc2c1,geom_drugs,True,batch5,1.0,0.0305490121245384,0.1375525593757629,0.3050723075866699
PADDBNBWCSSZHO-NTCAYCPXSA-N,PADDBNBWCSSZHO,CC1CC2=C(NC(=S)NC2c2ccccc2F)/C(=C/c2ccccc2F)C1,geom_drugs,True,batch5,0.9220743179321288,0.0,0.0,0.6426442265510559
PADDSAMWWZFBND-UHFFFAOYSA-O,PADDSAMWWZFBND,C[NH+](C)CCOC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch5,1.0,0.0838916152715683,0.0844821110367775,0.4314466714859009
PADSEXCZNDPRGR-UVTDQMKNSA-N,PADSEXCZNDPRGR,O=C(Nc1ccc(F)cc1)/C(Cl)=C/c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
PAKQCVNCHGZBMU-UHFFFAOYSA-N,PAKQCVNCHGZBMU,Cc1cc(N2CCC(C)CC2)c(F)cc1[N+](=O)[O-],geom_drugs,True,batch5,1.0,0.0,0.0,0.6659064292907715
PALRXTFYFQKSTE-UHFFFAOYSA-N,PALRXTFYFQKSTE,CCOc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch5,1.0,0.0164742469787597,0.1860452145338058,0.3016457557678222
PAPPZTCYYGHSMR-UHFFFAOYSA-N,PAPPZTCYYGHSMR,O=C(NCC(=O)N1CCCC1)c1ccccc1F,geom_drugs,True,batch5,1.0,0.0,0.0,0.6252854466438293
PAPWFHRNUGBTTM-UHFFFAOYSA-N,PAPWFHRNUGBTTM,Cc1sc(NC(=O)C2CCCO2)c(C#N)c1C,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.3634801208972931
PARNJTTUKNYKRT-UHFFFAOYSA-O,PARNJTTUKNYKRT,CC1CC(C)C[NH+](CC(=O)N2CCOCC2)C1,geom_drugs,True,batch5,1.0,0.0490339957177639,0.127163678407669,0.0
PAYKLHWMLACKAE-UHFFFAOYSA-N,PAYKLHWMLACKAE,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=NCC2,geom_drugs,True,batch5,0.7814270853996277,0.1578928232192993,0.1677109748125076,0.6344916820526123
PBCVLDWUVBMURW-UHFFFAOYSA-O,PBCVLDWUVBMURW,CC(C)(C)c1nc(C[NH+]2CCOCC2)ccc1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
PBJCHMDKVHLZPM-UHFFFAOYSA-N,PBJCHMDKVHLZPM,CN1C(c2ccccc2)CC(=NO)CC1c1ccccc1,geom_drugs,True,batch5,1.0,0.0286707784980535,0.1172314137220382,0.241388201713562
PBLXFXOUOKWVPF-UHFFFAOYSA-O,PBLXFXOUOKWVPF,CC1CCCCC1[NH2+]CC#CCOc1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.0433340929448604,0.1304873675107956,0.1582808941602707
PBMHKQHZPJCSAT-UHFFFAOYSA-N,PBMHKQHZPJCSAT,COc1ccc(Cl)cc1C(=O)Nc1cccnc1Cl,geom_drugs,True,batch5,0.85518878698349,0.0,0.0,0.4657855629920959
PBNSXSFKWZXGJI-UHFFFAOYSA-N,PBNSXSFKWZXGJI,CN1OC(c2ccccc2)=C(CO)C1c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7724152207374573
PBUOVTFGZAHTAW-UHFFFAOYSA-N,PBUOVTFGZAHTAW,COc1ccc(CNc2nccs2)cc1OC,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.0
PCJSAHQBLMTSSL-UHFFFAOYSA-O,PCJSAHQBLMTSSL,CC(C)C(O)(C#CC[NH+]1CCCC1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0833600610494613,0.1555748283863067,0.3809696733951568
PCNIQQGPMLEQEY-UHFFFAOYSA-N,PCNIQQGPMLEQEY,Cc1cccc(C)c1NC(=S)NC(C)(C)CO,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.0
PCTFQAFWZPULIH-AATRIKPKSA-N,PCTFQAFWZPULIH,COCCNC(=O)/C=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch5,0.9686915278434752,0.0,0.0,0.4194094538688659
PCVKCLONLDZDTB-UHFFFAOYSA-N,PCVKCLONLDZDTB,O=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
PDIGLVOXXHQAHD-UHFFFAOYSA-N,PDIGLVOXXHQAHD,Cn1nccc1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch5,0.7935730814933777,0.0,0.0,0.7338752746582031
PDJKTJRIVHHRDK-ZSOIEALJSA-N,PDJKTJRIVHHRDK,O=C(N/N=C\C1CC=CCC1)c1ccc(Br)o1,geom_drugs,True,batch5,0.7757669687271118,0.0005982142756693,0.045517973601818,0.0607876665890216
PDRVEKDWFVHSDM-UHFFFAOYSA-N,PDRVEKDWFVHSDM,CCC1(CC)N([O-])C(C)=C(c2ccccc2)[N+]1=O,geom_drugs,True,batch5,1.0,0.010257831774652,0.0144210681319236,0.4497117698192596
PDTBVIHJAGCJPH-UHFFFAOYSA-O,PDTBVIHJAGCJPH,CC(Cc1ccccc1)[NH2+]Cc1ccccc1O,geom_drugs,True,batch5,1.0,0.0223867520689964,0.1365643590688705,0.0
PDTOTHBFFKAJDC-UHFFFAOYSA-N,PDTOTHBFFKAJDC,CCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,geom_drugs,True,batch5,0.8495286703109741,0.0,0.0,0.2539983689785003
PDXXUMSNHGABLG-UHFFFAOYSA-N,PDXXUMSNHGABLG,CCC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,1.0,0.0621774606406688,0.0645272731781005,0.6399959325790405
PEDAJVYCBFXCPV-UHFFFAOYSA-N,PEDAJVYCBFXCPV,CN(C)CCNc1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch5,0.753892183303833,0.0107989450916647,0.1553128212690353,0.0462412014603614
PEFIVMPSAKGNOP-UHFFFAOYSA-N,PEFIVMPSAKGNOP,CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,geom_drugs,True,batch5,0.8795408606529236,0.127001091837883,0.1444478929042816,0.7459906935691833
PEGAJXDFGSTJQX-UHFFFAOYSA-N,PEGAJXDFGSTJQX,CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3,geom_drugs,True,batch5,1.0,0.0649310424923896,0.1868757605552673,0.0
PEHAJFDCTXMTCO-UHFFFAOYSA-N,PEHAJFDCTXMTCO,O=C(NC1CCCc2ccccc21)c1cc(Cl)ccn1,geom_drugs,True,batch5,0.6079601049423218,0.0,0.0,0.2487343400716781
PEHPETIGCGDZAV-UHFFFAOYSA-O,PEHPETIGCGDZAV,C[NH+](C)C(Cc1ccccc1)C(=O)c1ccccc1,geom_drugs,True,batch5,1.0,0.0462015457451343,0.0966607257723808,0.0
PEMDHSPIWFGGFK-UHFFFAOYSA-N,PEMDHSPIWFGGFK,COc1cccc(C(=O)NC2CCSC2=O)c1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.2781936526298523
PERIEXQXFGPQDM-UHFFFAOYSA-N,PERIEXQXFGPQDM,COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,0.9192217588424684,0.0292996726930141,0.0429240390658378,0.6944301724433899
PFACYQGEUZNICP-UHFFFAOYSA-N,PFACYQGEUZNICP,C=C(C)Cn1c(CNC(C)=O)nc2ccccc21,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.5722074508666992
PFCJNJMITFTBIJ-UHFFFAOYSA-N,PFCJNJMITFTBIJ,CCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.6657946109771729
PFKHLXGGIWJUPL-UHFFFAOYSA-N,PFKHLXGGIWJUPL,CC(C)(C)c1ccc(C(=O)Nc2ccccc2Cl)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
PFOHMOSUHWDDIM-UHFFFAOYSA-N,PFOHMOSUHWDDIM,CC(C)(C)NC(=O)C1CC(=O)OC12CCCCC2,geom_drugs,True,batch5,1.0,0.0052198078483343,0.043426115065813,0.3396359980106354
PGHMALBLBLGLAF-UHFFFAOYSA-N,PGHMALBLBLGLAF,N#CC(c1ccc(=O)[nH]n1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,0.7076653242111206,0.0,0.0,0.9020698070526124
PGOGRWWFIZEGJL-UHFFFAOYSA-N,PGOGRWWFIZEGJL,CC(CC(=O)Nc1cccc(Cl)c1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4668440818786621
PGQLWUARJSRWOT-UHFFFAOYSA-N,PGQLWUARJSRWOT,O=C1CC(c2ccc(Cl)cc2)c2c(O)cc(O)cc2O1,geom_drugs,True,batch5,0.8811323046684265,0.0115920640528202,0.0451605431735515,0.387274831533432
PHECXNWAUDAWII-VQHVLOKHSA-N,PHECXNWAUDAWII,O=C(/C=C/c1ccccc1)NC1CC2CCC1C2,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.4108710885047912
PHFRDVRIYGMOQT-UHFFFAOYSA-N,PHFRDVRIYGMOQT,Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)n1,geom_drugs,True,batch5,0.94516521692276,0.0025273715145885,0.0822602361440658,0.191088005900383
PHQOOAAXUWVOHH-UHFFFAOYSA-N,PHQOOAAXUWVOHH,Cc1cccc(NC(=S)NCc2ccccc2)c1C,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4306461215019226
PHWCGUDNVRARSB-UHFFFAOYSA-N,PHWCGUDNVRARSB,Cc1cccc(N=Cc2c(O)cc(C)oc2=O)c1,geom_drugs,True,batch5,0.9192217588424684,0.0182902850210666,0.0476614832878112,0.7107341289520264
PHXXNOOSGAGIII-UHFFFAOYSA-N,PHXXNOOSGAGIII,O=C(NC1C2CC3CC(C2)CC1C3)C1CCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2139483392238617
PHYAOSLAMQIOAR-UHFFFAOYSA-O,PHYAOSLAMQIOAR,C[NH+](C)CCCC(C)(O)C(C)(C)c1ccccc1,geom_drugs,True,batch5,1.0,0.042474191635847,0.1420502811670303,0.6211825609207153
PIIRFUHWRWGDOT-UHFFFAOYSA-N,PIIRFUHWRWGDOT,Cc1ccccc1N=CC1=C(O)c2ccccc2C1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.2913508713245392
PIJVFDBKTWXHHD-HIFRSBDPSA-O,PIJVFDBKTWXHHD,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,geom_drugs,True,batch5,1.0,0.0401719696819782,0.080538310110569,0.0
PIJVFDBKTWXHHD-UHFFFAOYSA-O,PIJVFDBKTWXHHD,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1[NH+]2C,geom_drugs,True,batch5,1.0,0.0264836028218269,0.0838952660560607,0.9566254615783693
PIUGYHYJINDITQ-UHFFFAOYSA-N,PIUGYHYJINDITQ,CC1(C)CC(=O)C=C(Nc2ccc(Br)cn2)C1,geom_drugs,True,batch5,0.7968460321426392,0.0,0.0,0.0
PIUQACHKTIOCKS-UHFFFAOYSA-N,PIUQACHKTIOCKS,CCC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.1646167933940887
PJDOAEUOIPOPRO-UHFFFAOYSA-N,PJDOAEUOIPOPRO,Cc1ccc2cc(CNC(C)(C)C)c(=O)[nH]c2c1,geom_drugs,True,batch5,1.0,0.0844273790717125,0.1134225875139236,0.5316037535667419
PJMOPMXQAVHCTP-UHFFFAOYSA-N,PJMOPMXQAVHCTP,CCOC(=O)C1=C(O)CSC1=Nc1ccccc1,geom_drugs,True,batch5,0.7198113203048706,0.0020732425618916,0.047011312097311,0.2034562677145004
PJOXBEZJKYAFOR-UHFFFAOYSA-N,PJOXBEZJKYAFOR,O=C1CN(C(=O)c2cc(Br)c(Br)s2)c2ccccc2N1,geom_drugs,True,batch5,0.7263572216033936,0.0,0.0,0.261223554611206
PJPOOMYBVMXMQA-UHFFFAOYSA-N,PJPOOMYBVMXMQA,CN1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1,geom_drugs,True,batch5,0.86733478307724,0.0001885644014691,0.1355870068073272,0.1577832549810409
PJTFGPOOLJITBC-PEZBUJJGSA-N,PJTFGPOOLJITBC,CCCn1c(C)cs/c1=N\C(=S)Nc1ccccc1,geom_drugs,True,batch5,0.8754721879959106,0.0342063345015049,0.0849062800407409,0.0
PJUMNUDFSPJIPK-UHFFFAOYSA-N,PJUMNUDFSPJIPK,Cn1ncc(Br)c1C(=O)Nc1ccc(Br)cn1,geom_drugs,True,batch5,0.9962564706802368,0.0,0.0,0.0
PJVYEPKTCPHMAN-UHFFFAOYSA-N,PJVYEPKTCPHMAN,COCC(=O)NC(C)c1nc2ccccc2[nH]1,geom_drugs,True,batch5,0.676061749458313,0.0,0.0,0.4077941477298736
PKBBFCXERWRCIM-UHFFFAOYSA-N,PKBBFCXERWRCIM,CCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,geom_drugs,True,batch5,1.0,0.0476459898054599,0.0590449012815952,0.9488162994384766
PKLSEHPDSDVWKT-UHFFFAOYSA-N,PKLSEHPDSDVWKT,Cc1ccc(NC(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0411098673939704,0.0439476408064365,0.4192237257957458
PKPSWDNMWOYYEX-UHFFFAOYSA-N,PKPSWDNMWOYYEX,COc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1,geom_drugs,True,batch5,1.0,3.191684663761407e-05,0.0113839898258447,0.0
PKRYGPVXTYJRKR-UHFFFAOYSA-N,PKRYGPVXTYJRKR,Cc1c(C(=O)NC2CCCCC2)oc2ccccc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.2503782510757446
PKSGUSSZBFEDTL-UYRXBGFRSA-N,PKSGUSSZBFEDTL,Cc1cc(C)nc(N/N=C2/CCSc3ccc(F)cc32)n1,geom_drugs,True,batch5,0.5710717439651489,0.0,0.0,0.3530492484569549
PKSMJMHTXOKKBL-UHFFFAOYSA-N,PKSMJMHTXOKKBL,Cc1ccc(Cl)cc1NC(=O)Nn1cnnc1,geom_drugs,True,batch5,1.0,0.0212594121694564,0.0425523109734058,0.0
PKTTZLOKYWXRQV-KAMYIIQDSA-N,PKTTZLOKYWXRQV,O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.3320064544677734
PKXGDYSGFVAGSX-UHFFFAOYSA-N,PKXGDYSGFVAGSX,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl,geom_drugs,True,batch5,0.4985260963439941,0.0031448868103325,0.040706492960453,0.3575403988361358
PLDGONCVKAQVNI-UHFFFAOYSA-N,PLDGONCVKAQVNI,CSc1ncccc1C(=O)Nc1cc(C)ccn1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1575469970703125
PLHOTRPLZWARHD-UHFFFAOYSA-N,PLHOTRPLZWARHD,CC(C)c1ccc(NC(=S)N2CCN(C)CC2)cc1,geom_drugs,True,batch5,1.0,7.564494444523007e-05,0.1442061066627502,0.1441530138254165
PLSUZSSOFMKWLH-UHFFFAOYSA-N,PLSUZSSOFMKWLH,O=C(NCCc1ccccc1)c1ccccc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.4639522135257721
PMRCKYQHCFYIPW-TWGQIWQCSA-N,PMRCKYQHCFYIPW,N#C/C(=C(/O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1,geom_drugs,True,batch5,0.9046585559844972,0.0,0.0,0.6464381217956543
PMSVRKZIDVXHAH-UHFFFAOYSA-N,PMSVRKZIDVXHAH,Cc1ccc(NC(=O)CN2CCOCC2)c(Br)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3280468881130218
PMTPYGJXVDLOSG-UHFFFAOYSA-N,PMTPYGJXVDLOSG,CN1C(=O)C(C(=O)Nc2ccccc2F)c2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.2512986361980438
PMUMCICNFZUWHF-UHFFFAOYSA-N,PMUMCICNFZUWHF,O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.3396817743778229
PMUOMFGRPVAPMX-UHFFFAOYSA-N,PMUOMFGRPVAPMX,CCC1CCCCN1Cc1ccc(OC)c(C)c1,geom_drugs,True,batch5,1.0,0.1072591394186019,0.1079297512769699,0.59465092420578
PNDUOZGTYKDOAF-UHFFFAOYSA-N,PNDUOZGTYKDOAF,S=C(NCc1cccc(Cl)c1)NC1CCCCC1,geom_drugs,True,batch5,0.7595522999763489,0.0,0.0,0.0918152183294296
PNDYBJIWNXIUAG-UHFFFAOYSA-N,PNDYBJIWNXIUAG,CC(C)Cn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,geom_drugs,True,batch5,1.0,0.0,0.0,0.4590364098548889
PNZAKWLENKFGCN-UHFFFAOYSA-O,PNZAKWLENKFGCN,Fc1ccccc1CC[NH2+]Cc1cccc(Cl)c1Cl,geom_drugs,True,batch5,1.0,0.0355702526867389,0.1437608301639557,0.2684798836708069
POAUVEHBXZCMCD-UHFFFAOYSA-N,POAUVEHBXZCMCD,O=C1Nc2ccc(Br)cc2C(c2ccccc2)=NC1O,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.3351207375526428
POAXIHNCEUFUCA-UHFFFAOYSA-N,POAXIHNCEUFUCA,CCOc1ncccc1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,0.8183004260063171,0.0,0.0,0.294789969921112
POCZFCNKSNMGGC-UHFFFAOYSA-N,POCZFCNKSNMGGC,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.1291630715131759
POGMJOBNLOMCME-UHFFFAOYSA-N,POGMJOBNLOMCME,CC(C)C1Cc2c(C#N)c(N)n(C)c(=S)c2CO1,geom_drugs,True,batch5,0.9014156460762024,0.0,0.0,0.0334199108183383
POKKEYSIMHQKNT-UHFFFAOYSA-N,POKKEYSIMHQKNT,CN1CCN(C(=S)c2cn(Cc3ccccc3)c3ccccc23)CC1,geom_drugs,True,batch5,0.7279486656188965,0.0734151005744934,0.1386100053787231,0.403604507446289
PORBNNZWEVXVQP-WQLSENKSSA-N,PORBNNZWEVXVQP,O=C1/C(=C/c2cccs2)SC(=S)N1c1cccc(O)c1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.6270086169242859
POYFCMNRCVMMRZ-UHFFFAOYSA-N,POYFCMNRCVMMRZ,O=C(NC1CCCCCC1)c1ccccc1-c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3805442750453949
POZRVZJJTULAOH-GSQPBCFPSA-N,POZRVZJJTULAOH,C#C[C@]1(O)CCC2C3CCC4=Cc5oncc5C[C@]4(C)C3CC[C@@]21C,geom_drugs,True,batch5,1.0,0.0,0.0,0.979723870754242
POZRVZJJTULAOH-UHFFFAOYSA-N,POZRVZJJTULAOH,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,geom_drugs,True,batch5,1.0,0.0,0.0,0.0241840779781341
PPCYJKDOELVPCN-UHFFFAOYSA-N,PPCYJKDOELVPCN,CSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.3929818272590637
PPDYGCWUBUMCPQ-UHFFFAOYSA-N,PPDYGCWUBUMCPQ,O=C1NC(=Nc2ccccc2)SC1Cc1ccccc1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.6736595630645752
PPKHCCIWEGJDSZ-UHFFFAOYSA-N,PPKHCCIWEGJDSZ,Cc1cc(NC(=O)CC#N)n(-c2ccccc2)n1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.2995509207248688
PPNTYGWYNOBZOK-UHFFFAOYSA-N,PPNTYGWYNOBZOK,CNC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.4630500376224518
PPYAPWIGPKXOQI-UHFFFAOYSA-N,PPYAPWIGPKXOQI,O=C(Nc1c(F)c(F)c(F)c(F)c1F)NC1CCCCC1,geom_drugs,True,batch5,0.8017104268074036,0.035506471991539,0.0423369631171226,0.4192730188369751
PPZFGJNTBMTRSC-UHFFFAOYSA-N,PPZFGJNTBMTRSC,O=C(COC(=O)c1cccs1)Nc1ccccc1,geom_drugs,True,batch5,0.7935730814933777,0.0277510974556207,0.0470038875937461,0.3703280091285705
PQAQRYFUOZHSFF-UHFFFAOYSA-O,PQAQRYFUOZHSFF,CCOc1ccccc1C[NH2+]CC1CCCO1,geom_drugs,True,batch5,1.0,0.0226322822272777,0.134218543767929,0.038237277418375
PQFCHSPTBSKRFY-UHFFFAOYSA-N,PQFCHSPTBSKRFY,N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccsc1,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.5814751386642456
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PRTIRZVICMACOU-UHFFFAOYSA-N,PRTIRZVICMACOU,COc1ccccc1NC(=S)N1CC(C)OC(C)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
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PSEHVYJCDAXIOK-UHFFFAOYSA-N,PSEHVYJCDAXIOK,CC1CN(C(=O)Nc2cccc(Cl)c2)C2(CCCCCC2)O1,geom_drugs,True,batch5,0.7076653242111206,0.0102949310094118,0.0426981449127197,0.2423598617315292
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PSQLIEVXBXNABP-UHFFFAOYSA-N,PSQLIEVXBXNABP,COc1ccc(CCNC2=NCC(C)S2)cc1,geom_drugs,True,batch5,1.0,0.1117309257388114,0.1207882091403007,0.6174289584159851
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PSZJBKYIONLMPZ-UHFFFAOYSA-N,PSZJBKYIONLMPZ,O=C(NC(=S)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch5,0.8017104268074036,0.0,0.0,0.0460283942520618
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PVBFUXQORGMKSO-UHFFFAOYSA-N,PVBFUXQORGMKSO,O=C1CC(c2ccccc2)C(=O)N1c1cccc(O)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6530777812004089
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QWSMHDHCWJOETE-UHFFFAOYSA-N,QWSMHDHCWJOETE,COc1ccccc1NC(=S)NCc1ccco1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.8033837080001831
QWTRTQFRLJWWRI-LFIBNONCSA-N,QWTRTQFRLJWWRI,N#C/C(=N\Nc1ccc(F)cc1)C(=O)C1CC1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.0
QXJMTHSWSAMWTP-UHFFFAOYSA-N,QXJMTHSWSAMWTP,OCC(O)CN(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.6707409024238586
QXTBHPICDKYFON-UHFFFAOYSA-N,QXTBHPICDKYFON,COc1ccccc1C(=O)Nc1ccc(Br)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.3857721090316772
QYAATJVBOQCDCH-UHFFFAOYSA-N,QYAATJVBOQCDCH,CCc1cc(Br)ccc1NC(=O)C1CCCO1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
QYDJBFWYHJOIEK-UHFFFAOYSA-N,QYDJBFWYHJOIEK,Cc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,geom_drugs,True,batch5,0.9739612936973572,0.0498306304216384,0.1475608348846435,0.0
QYEXKEWMMNEUAN-UKTHLTGXSA-N,QYEXKEWMMNEUAN,COc1cccc(/C=N/N2CCOCC2)c1O,geom_drugs,True,batch5,1.0,0.0,0.0,0.914495050907135
QYNHGUMKAKHBQV-UHFFFAOYSA-N,QYNHGUMKAKHBQV,CCC1=NC(c2ccccc2OC)N(O)C1(C)C,geom_drugs,True,batch5,1.0,0.1320267021656036,0.1787582039833068,0.507943332195282
QYOQSDDGMRFXST-UHFFFAOYSA-O,QYOQSDDGMRFXST,C#CC(CC[NH+]1CCCCC1)(OC)c1ccccc1,geom_drugs,True,batch5,0.9711086750030518,0.0024678374174982,0.1107334047555923,0.1761509180068969
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QYQVBGWDHQUXNU-UHFFFAOYSA-N,QYQVBGWDHQUXNU,COc1ccccc1NC(=O)C(=O)N1CCCC1,geom_drugs,True,batch5,0.8973469734191895,0.0207939762622118,0.047491654753685,0.0
QYTVVDFVUGEKHF-UHFFFAOYSA-N,QYTVVDFVUGEKHF,COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)O,geom_drugs,True,batch5,1.0,0.0,0.0,0.5959237813949585
QYWLVYZVXVHABE-UOMISXDJSA-N,QYWLVYZVXVHABE,Fc1ccc(N/N=C/C=C/c2ccccc2)c(F)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7032411098480225
QYYBHXYKSVYXII-UHFFFAOYSA-N,QYYBHXYKSVYXII,CC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.3730765879154205
QZIHDCRTSAFDPS-VIZOYTHASA-N,QZIHDCRTSAFDPS,CC1(C(=O)N/N=C/c2ccccc2)CC1(Br)Br,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.0
QZLLRJWZVNBRDC-UHFFFAOYSA-N,QZLLRJWZVNBRDC,CC1(C)CC(=O)C(C2=NC3(CCCCCC3)Cc3ccccc32)=C(O)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
QZRFYEVRIYMHPR-UHFFFAOYSA-N,QZRFYEVRIYMHPR,N#CNC(=Nc1ccc(Cl)cc1)Oc1ccccc1,geom_drugs,True,batch5,0.7457547783851624,0.0170556046068668,0.0455060452222824,0.0
QZRYDNKAWBIJHV-UHFFFAOYSA-N,QZRYDNKAWBIJHV,CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1,geom_drugs,True,batch5,0.8195165395736694,0.1505846828222274,0.1632096767425537,0.5336440205574036
QZSIDWSBUWMMLM-UHFFFAOYSA-N,QZSIDWSBUWMMLM,CC(NC(=O)c1ccccc1Cl)C1CC2CCC1C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
QZYDHJQNBCPBGJ-UHFFFAOYSA-O,QZYDHJQNBCPBGJ,Fc1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch5,0.8973469734191895,0.1152824759483337,0.1484559774398803,0.5229478478431702
QZZRQURPSRWTLG-WOVZSMEKSA-N,QZZRQURPSRWTLG,C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CC[C@@H]2O,geom_drugs,True,batch5,1.0,0.0,0.0,0.5934309959411621
RAHIDLHLWJLWMJ-UHFFFAOYSA-N,RAHIDLHLWJLWMJ,COc1ccccc1CNC(=O)Cn1cccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.217747300863266
RAXWCYGIKBJPDZ-UHFFFAOYSA-N,RAXWCYGIKBJPDZ,CC(C)NC(=S)NN=C1CCCCCCCCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4110260009765625
RBBLRGUKNBEQKE-UHFFFAOYSA-N,RBBLRGUKNBEQKE,COC(=O)c1ccccc1NC(=O)C1CCCO1,geom_drugs,True,batch5,0.7238799929618835,0.0002207055804319,0.0431017056107521,0.0
RBBOZSYOQOJEDA-UHFFFAOYSA-N,RBBOZSYOQOJEDA,O=C(NCC1CCCO1)c1ccc2ccccc2n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RBIHXGLRYVEHKM-UHFFFAOYSA-N,RBIHXGLRYVEHKM,Cc1ccc(C(NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1F,geom_drugs,True,batch5,1.0,0.0010661020642146,0.0420645773410797,0.0
RBMMHDHXQQMEMH-UHFFFAOYSA-N,RBMMHDHXQQMEMH,Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1,geom_drugs,True,batch5,1.0,0.0590564347803592,0.1473220884799957,0.0
RCCGUOMFCZOTEY-UHFFFAOYSA-N,RCCGUOMFCZOTEY,Cc1c(Cl)cccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0
RCCIVQOHHICDHY-BQYQJAHWSA-N,RCCIVQOHHICDHY,CNc1oc(/C=C/c2ccccc2)nc1C#N,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.4428551793098449
RCGKHZRANBZCKL-UHFFFAOYSA-N,RCGKHZRANBZCKL,O=C(NC1=NCCS1)C1COc2ccccc2O1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.0
RCJDLWXECMLHIS-UHFFFAOYSA-O,RCJDLWXECMLHIS,Cc1ccccc1NC(=O)CC[NH+]1CCCC1,geom_drugs,True,batch5,0.9970521926879884,0.0836294963955879,0.1174077540636062,0.466493159532547
RCLVMXFRPRHIAC-UHFFFAOYSA-N,RCLVMXFRPRHIAC,CCC(=O)Nc1nc2ccc3nc(C)sc3c2s1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.4002135396003723
RCSCXOWGVOJIIW-UHFFFAOYSA-N,RCSCXOWGVOJIIW,Cc1cc(C(=O)c2ccccc2)c(NC(=O)CCl)s1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.7753123044967651
RDBCZDHFEAODBS-XDJHFCHBSA-N,RDBCZDHFEAODBS,Cc1ccc(N/N=C2\CC(=O)c3ccccc32)cc1Cl,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.7566630244255066
RDDCRKZFTGZZDR-UHFFFAOYSA-N,RDDCRKZFTGZZDR,Cc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)c(C)c1,geom_drugs,True,batch5,1.0,0.1100667864084243,0.137157142162323,0.5965557098388672
RDFQSSDFTVUAKJ-UHFFFAOYSA-N,RDFQSSDFTVUAKJ,O=P1(Nc2ccc(F)cc2)COc2ccccc2OC1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.6716248393058777
RDGQGMCEYQMXJG-ZHACJKMWSA-N,RDGQGMCEYQMXJG,CCCCn1c(/C=C/c2ccco2)nc2ccccc21,geom_drugs,True,batch5,0.8714034557342529,0.0329184681177139,0.1879051029682159,0.0
RDHOORIHIGDOCT-UHFFFAOYSA-N,RDHOORIHIGDOCT,CC1=C([N+](=O)[O-])C(c2ccccc2)NC(=O)N1,geom_drugs,True,batch5,0.8195165395736694,0.0160669479519128,0.0422471091151237,0.4479769468307495
RDRLZNNHJWYEQJ-UHFFFAOYSA-N,RDRLZNNHJWYEQJ,Cc1cc2c(C)cc(=O)[nH]c2cc1NC(=O)CCl,geom_drugs,True,batch5,1.0,0.0,0.0,0.6292242407798767
RDTYDARNDCRSJY-VUHLXAPZSA-N,RDTYDARNDCRSJY,CN=C1S/C(=C\c2ccc(O)c(Br)c2)C(=O)N1C,geom_drugs,True,batch5,0.9443694949150084,0.0,0.0,0.2522755861282348
REBFPHWFSWYFQA-UHFFFAOYSA-N,REBFPHWFSWYFQA,Cn1ccnc1SCC(=O)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.9970521926879884,0.0570987202227115,0.0784943252801895,0.3094827532768249
REYFJDPCWQRWAA-UHFFFAOYSA-O,REYFJDPCWQRWAA,c1ccc(CN(CC2=NCC[NH2+]2)c2ccccc2)cc1,geom_drugs,True,batch5,1.0,0.0256445556879043,0.1813626736402511,0.2087884694337844
REZGJSVTYVDQFX-UHFFFAOYSA-N,REZGJSVTYVDQFX,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,0.5682191252708435,0.0,0.0,0.0279490072280168
RFESZRKCLAMAKV-UHFFFAOYSA-O,RFESZRKCLAMAKV,Cc1ccc(C[NH2+]CC(O)c2ccccc2)s1,geom_drugs,True,batch5,0.8235852122306824,0.1431030482053756,0.1432123929262161,0.657088577747345
RFHMFKAFXHHIGW-UHFFFAOYSA-N,RFHMFKAFXHHIGW,COC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl,geom_drugs,True,batch5,0.6201061010360718,0.0013803627807646,0.0449834391474723,0.2507920563220978
RFSFASIMEZONPU-UHFFFAOYSA-N,RFSFASIMEZONPU,CC1(C)CC(N2CCN(c3ccccc3)CC2)=CC(=[N+]2CCCC2)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RFTKKJMESXPXLC-UHFFFAOYSA-N,RFTKKJMESXPXLC,Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2216507196426391
RGALGGLVAVAWTL-UHFFFAOYSA-N,RGALGGLVAVAWTL,CC1(C)CN=C(N2CCN(C3=NCC(C)(C)S3)CC2)S1,geom_drugs,True,batch5,1.0,0.0242793951183557,0.0956228226423263,0.3533601462841034
RGCDLOJNNSPNAL-UHFFFAOYSA-N,RGCDLOJNNSPNAL,Cn1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch5,0.85518878698349,0.0144675467163324,0.0433051958680152,0.1866449862718582
RGKWUPQSQGIZAY-UHFFFAOYSA-N,RGKWUPQSQGIZAY,Cc1ccc(C2C(N)C(=O)N2c2ccc(C)cc2)cc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.4676458239555359
RGNPXEMHSDVXIB-UHFFFAOYSA-N,RGNPXEMHSDVXIB,CCC1C(=O)CC(c2ccco2)NC1c1ccco1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7338564395904541
RGWMQRIVRVMZGT-UHFFFAOYSA-N,RGWMQRIVRVMZGT,COc1cccc(C2CC(=O)Nc3cc4c(cc32)CCC4)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5395150184631348
RHEDYKOFJDGFOB-UHFFFAOYSA-N,RHEDYKOFJDGFOB,Cc1cccc(C)c1N1CCN(C(=O)N2CCCCC2)CC1,geom_drugs,True,batch5,1.0,0.0501548796892166,0.050224769860506,0.5133715867996216
RHGJUYXJHKRMFY-UHFFFAOYSA-N,RHGJUYXJHKRMFY,CC(C)(C)C(=O)NC(=O)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch5,0.845880389213562,0.025300309062004,0.0257309451699256,0.5872271060943604
RHIKOVLRLSSYKP-UHFFFAOYSA-N,RHIKOVLRLSSYKP,COc1cc(NC(=O)c2c(F)cccc2F)c(Cl)cc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RHKQXCFGQFIGNO-UHFFFAOYSA-N,RHKQXCFGQFIGNO,COc1cccc(CN2CCNCC2)c1OC,geom_drugs,True,batch5,1.0,0.0145864719524979,0.1251491010189056,0.1018841788172721
RHMXXJGYXNZAPX-UHFFFAOYSA-N,RHMXXJGYXNZAPX,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RHOVHTSGPYTOHP-UHFFFAOYSA-N,RHOVHTSGPYTOHP,Oc1c(Br)cc(Br)cc1C=NCc1ccc(F)cc1,geom_drugs,True,batch5,0.8483126163482666,0.1397177577018737,0.1397182494401931,0.6059623956680298
RHPDRNTUSRTUGG-UHFFFAOYSA-N,RHPDRNTUSRTUGG,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.7569006085395813
RHQCCEHGFGFOFZ-UHFFFAOYSA-N,RHQCCEHGFGFOFZ,COc1ccc(NCN2C(=O)CCC2=O)cc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.3190753161907196
RHVPYGDUORFUQO-VOTSOKGWSA-N,RHVPYGDUORFUQO,O=C(/C=C/c1ccco1)NCc1ccccn1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.2337113469839096
RIHYCKJCWUJUIV-UHFFFAOYSA-N,RIHYCKJCWUJUIV,O=S(=O)(NCc1cccnc1)c1ccccc1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.6805616617202759
RIMPFIUJKPYYMG-UHFFFAOYSA-O,RIMPFIUJKPYYMG,C[NH+](C)C(Cc1ccccc1)C(=O)c1cccs1,geom_drugs,True,batch5,0.94516521692276,0.0879379212856292,0.1155115738511085,0.4147739708423614
RIQNABAIBZJKLC-AWEZNQCLSA-N,RIQNABAIBZJKLC,C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1,geom_drugs,True,batch5,0.7716982960700989,0.0422860793769359,0.0451391786336898,0.4175646007061004
RITUOSPVHZGHDM-YFHOEESVSA-N,RITUOSPVHZGHDM,CCOc1ccc(/C=C2\NC(=S)NC2=O)cc1,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.3041682541370392
RIXLRVOYIDGBIW-UHFFFAOYSA-N,RIXLRVOYIDGBIW,Cc1csc(=Nc2cccnc2)n1CC1CCCCC1,geom_drugs,True,batch5,0.6201061010360718,0.0321205034852027,0.090806096792221,0.0
RIYAVBCWDKJNNO-UHFFFAOYSA-N,RIYAVBCWDKJNNO,N#Cc1ncc(C(F)(F)F)cc1Sc1ccccc1N,geom_drugs,True,batch5,0.6464699506759644,0.0066505246795713,0.01092788297683,0.3011001646518707
RJHAJQSWEUEPCY-FFIYZWDUSA-N,RJHAJQSWEUEPCY,N=C1S/C(=C\c2ccco2)C(=O)N1c1nccs1,geom_drugs,True,batch5,0.59416264295578,0.0,0.0,0.0452776104211807
RJISTTKVAXCGAC-UHFFFAOYSA-N,RJISTTKVAXCGAC,CC1CCc2nc(NCCO)nc(C(F)(F)F)c2C1,geom_drugs,True,batch5,0.9232904314994812,0.0051362095400691,0.0112678539007902,0.5288841128349304
RJLJTVOICPYKPA-UHFFFAOYSA-O,RJLJTVOICPYKPA,CC12CN3CC(C)(C[NH+](C1)C3c1cc3ccccc3[nH]1)C2=O,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.8763774633407593
RJORQRIFWRVOAW-UHFFFAOYSA-N,RJORQRIFWRVOAW,O=C(NCCC1=CCCCC1)c1cnccn1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.9783674478530884
RJOWTKXJOABMPB-UHFFFAOYSA-N,RJOWTKXJOABMPB,CC1CC(NC(=O)C2(C)CC2(Cl)Cl)CC(C)(C)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2782106697559356
RJRIKGRJHSEXBY-UHFFFAOYSA-N,RJRIKGRJHSEXBY,O=C(NC1CCCCC1)c1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch5,0.8017104268074036,0.0,0.0,0.1641357988119125
RJVGAHBYZTUEIS-UHFFFAOYSA-N,RJVGAHBYZTUEIS,Cc1sc2nc(CN3CCC(C)CC3)nc(Cl)c2c1C,geom_drugs,True,batch5,0.953302562236786,0.0605133771896362,0.1383115649223327,0.0
RKDGAONZEPYEBT-UHFFFAOYSA-N,RKDGAONZEPYEBT,CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.437629759311676
RKDYXNVXBHQSLA-UHFFFAOYSA-N,RKDYXNVXBHQSLA,CN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O,geom_drugs,True,batch5,0.9548940062522888,0.0015526186907663,0.0407326184213161,0.13094562292099
RKMMNJJFYFRSOY-UHFFFAOYSA-O,RKMMNJJFYFRSOY,O=C(c1ccccc1)C(C[NH+]1CCCC1)c1ccccc1,geom_drugs,True,batch5,0.9711086750030518,0.0859934613108635,0.1060633510351181,0.4322964251041412
RKPHYCPTGBOPTQ-UHFFFAOYSA-N,RKPHYCPTGBOPTQ,COc1ccccc1NC(=O)Nc1ccccc1Br,geom_drugs,True,batch5,0.7976417541503906,0.0213482286781072,0.0438400879502296,0.0
RKXBLJFRZIEOIM-VIZOYTHASA-N,RKXBLJFRZIEOIM,Oc1ccccc1/C=N/Nc1nccnc1Cl,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.0165697261691093
RKYGRLLANSDFCK-UHFFFAOYSA-N,RKYGRLLANSDFCK,COC(=O)C1=C(O)CSC1=Nc1ccc(C)cc1,geom_drugs,True,batch5,0.9192217588424684,0.0154730165377259,0.0466730706393718,0.4399629235267639
RLAZOFIEZBXHTG-UHFFFAOYSA-N,RLAZOFIEZBXHTG,CSc1ccccc1C(=O)NC1CCCc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.3693983256816864
RLCAWBGFEAYDNE-UHFFFAOYSA-N,RLCAWBGFEAYDNE,O=C(NC1CCCCCCC1)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.8881769776344299
RLDHRFZYYHWZQU-UHFFFAOYSA-N,RLDHRFZYYHWZQU,N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccs1,geom_drugs,True,batch5,1.0,0.0,0.0,0.473618596792221
RLELTFHLCHYBKM-UHFFFAOYSA-N,RLELTFHLCHYBKM,Cc1cc(C)cc(NC(=O)N2CCc3ccccc3C2)c1,geom_drugs,True,batch5,1.0,0.0430793799459934,0.0447585880756378,0.3706986606121063
RLGFSWQPEUSZTO-UHFFFAOYSA-N,RLGFSWQPEUSZTO,S=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1,geom_drugs,True,batch5,0.9322234988212584,0.0,0.0,0.4129709899425506
RLGVNZYBNPKYEX-UHFFFAOYSA-N,RLGVNZYBNPKYEX,Cc1cccc(NC(=O)CCn2ccnc2C)c1,geom_drugs,True,batch5,1.0,0.1641924530267715,0.1839643865823745,0.1357483565807342
RLGVOICAFZVPRF-UHFFFAOYSA-N,RLGVOICAFZVPRF,CCN(CC)S(=O)(=O)c1cc(C)c(C)cc1Br,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RLGWGUXZIUQJPQ-UHFFFAOYSA-N,RLGWGUXZIUQJPQ,O=S(=O)(c1cc(F)ccc1F)N1CCN2CCCC2C1,geom_drugs,True,batch5,1.0,0.1256344020366668,0.1289562582969665,0.899884045124054
RLSPHTWPHKWUGJ-UHFFFAOYSA-N,RLSPHTWPHKWUGJ,OCC#CC[N+]1(CC#Cc2ccccc2)CCOCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.611599862575531
RLTCGGPMJODAEL-UHFFFAOYSA-N,RLTCGGPMJODAEL,CC12CC(NC(=O)N1Cc1ccccc1)c1cc(Cl)ccc1O2,geom_drugs,True,batch5,1.0,0.0243690349161624,0.042368184775114,0.4545005559921264
RLTFSIFTPSJBLB-UHFFFAOYSA-N,RLTFSIFTPSJBLB,CCOC(=O)CC1Sc2ccccc2NC1=O,geom_drugs,True,batch5,0.8714034557342529,0.023853737860918,0.0433967560529708,0.4961074292659759
RLUKXMWBYJBRHH-UHFFFAOYSA-N,RLUKXMWBYJBRHH,CC(C)c1ccc2oc(=O)cc(CN3CCCCC3)c2c1,geom_drugs,True,batch5,0.9970521926879884,0.0086271073669195,0.0821662247180938,0.2193729132413864
RLZINRKDFUDZLH-UHFFFAOYSA-N,RLZINRKDFUDZLH,Clc1ccc(CN=C2Nc3ccccc3CS2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.8647943735122681
RMCNNLINCVFSIL-CLFYSBASSA-N,RMCNNLINCVFSIL,O=[N+]([O-])C(=C1Nc2ccccc2N1)/C(Cl)=C(/Cl)Br,geom_drugs,True,batch5,0.7206670641899109,0.0,0.0,0.0
RMFBUUYGUMPGRO-UHFFFAOYSA-N,RMFBUUYGUMPGRO,S=C(NCC1CCCO1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RMGDMCJTEQORBP-UHFFFAOYSA-N,RMGDMCJTEQORBP,Cc1ccc2c(CC(=O)NC3=NCCS3)coc2c1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0
RMGXEAWYXGCDFG-UHFFFAOYSA-N,RMGXEAWYXGCDFG,CCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,0.9500746726989746,0.0093112410977482,0.0233248677104711,0.8759140372276306
RMNVNIGZUDWDJQ-UHFFFAOYSA-N,RMNVNIGZUDWDJQ,O=C(NCC1COc2ccccc2O1)c1cccs1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4380293190479278
RMPYPIVZYUDLIM-UHFFFAOYSA-N,RMPYPIVZYUDLIM,O=C(CN1CCOCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.8494897484779358
RMUONOKGKZZHAC-UHFFFAOYSA-N,RMUONOKGKZZHAC,OCCN(Cc1ccccc1)Cc1ccccc1F,geom_drugs,True,batch5,1.0,0.1284635663032531,0.1324615776538849,0.4884481430053711
RMXGLOPWFFSJAP-UHFFFAOYSA-N,RMXGLOPWFFSJAP,Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7962141633033752
RNCLSDUIYZCXFK-UHFFFAOYSA-N,RNCLSDUIYZCXFK,CC(C)(C)NC(=O)COc1ccccc1C#N,geom_drugs,True,batch5,1.0,0.0,0.0,0.8216081857681274
RNDRZFKDMAEXKM-UHFFFAOYSA-N,RNDRZFKDMAEXKM,O=C(Cc1cccc(C(F)(F)F)c1)NCc1cccc(Cl)c1,geom_drugs,True,batch5,1.0,0.0078064566478133,0.0117685124278068,0.7144490480422974
RNHDWLRHUJZABX-UHFFFAOYSA-N,RNHDWLRHUJZABX,COC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,geom_drugs,True,batch5,1.0,0.0024302168749272,0.0456914752721786,0.3439305424690246
RNIHVKVHRCJGBB-UHFFFAOYSA-N,RNIHVKVHRCJGBB,CC(=O)Nc1nc(COc2ccccc2)cs1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.7393971681594849
RNQIHZNYBSBNCC-UHFFFAOYSA-O,RNQIHZNYBSBNCC,OC(C[NH2+]Cc1ccncc1)c1ccccc1,geom_drugs,True,batch5,0.7976417541503906,0.0160268899053335,0.1423525512218475,0.0
RNYCSAMRETXICK-WTKPLQERSA-N,RNYCSAMRETXICK,Cc1ccccc1NC(=O)C1C2/C=C\CCCCC21,geom_drugs,True,batch5,1.0,0.0,0.0,0.2683391571044922
RNZFHXNLEHIXBN-UHFFFAOYSA-N,RNZFHXNLEHIXBN,O=C(Nc1ccncc1)C1COc2ccccc2O1,geom_drugs,True,batch5,1.0,0.0,0.0,0.7254894971847534
ROBVIMPUHSLWNV-UHFFFAOYSA-N,ROBVIMPUHSLWNV,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.9835673570632936
ROMZKHRNOQGZJK-UHFFFAOYSA-N,ROMZKHRNOQGZJK,Cc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.0
RONMRCQOXLVRQS-UHFFFAOYSA-N,RONMRCQOXLVRQS,CCOc1cc(Cl)c(NC(C)=O)cc1OCC,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.0684155076742172
ROQQUOYFMATYNX-UHFFFAOYSA-N,ROQQUOYFMATYNX,Cc1ccc(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0889551863074302
RPACPATUCIVNSK-UHFFFAOYSA-N,RPACPATUCIVNSK,Fc1ccc(F)c(C2=NNC(=Nc3ccccc3F)SC2)c1,geom_drugs,True,batch5,0.8701874017715454,0.0,0.0,0.4637751579284668
RPDURMVUWGYUCX-UHFFFAOYSA-N,RPDURMVUWGYUCX,O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5718445181846619
RPPLCDDMDBHZIC-UHFFFAOYSA-N,RPPLCDDMDBHZIC,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccncc1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.2259044498205185
RPQAFSUOQKXFMS-UHFFFAOYSA-N,RPQAFSUOQKXFMS,O=C(Nc1ccccc1)Nc1ccc(Br)c(Cl)c1,geom_drugs,True,batch5,0.7847000360488892,0.0140343662351369,0.0438410192728042,0.2776226103305816
RPVFWPUASNDIDX-UHFFFAOYSA-N,RPVFWPUASNDIDX,O=C(COc1ccccc1Cl)Nc1cccnc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4341038465499878
RPZJTONLJNQUDK-UHFFFAOYSA-N,RPZJTONLJNQUDK,CC(C)C(NC(=O)c1ccccc1Br)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RPZWZSYMWZPNOM-NTEUORMPSA-N,RPZWZSYMWZPNOM,C/C(=N\NC(=O)c1cccs1)c1cccnc1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.1356298625469207
RQHASKGVJGMHFB-HNNXBMFYSA-N,RQHASKGVJGMHFB,CCCCN1CCNC[C@@H]1Cc1ccccc1,geom_drugs,True,batch5,0.9970521926879884,0.1142254620790481,0.1508066803216934,0.4056208431720733
RQNUGINKJMNAPR-UHFFFAOYSA-N,RQNUGINKJMNAPR,Cc1ccc(C)c(NC2=NCC(=O)N2C2CCCCC2)c1,geom_drugs,True,batch5,0.8973469734191895,0.0401330515742301,0.0460833124816417,0.7581053376197815
RQRCEVNKLAYFPF-DTQAZKPQSA-N,RQRCEVNKLAYFPF,CC1CCC/C(=N\NC(=S)Nc2ccccc2)C1,geom_drugs,True,batch5,0.9014156460762024,0.0,0.0,0.7246505618095398
RQRSZYHVVUHFRF-UHFFFAOYSA-N,RQRSZYHVVUHFRF,O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.6392848491668701
RQWDIGRPUQCLIN-UHFFFAOYSA-N,RQWDIGRPUQCLIN,O=C(Cc1ccc(F)cc1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch5,0.995836079120636,0.0,0.0,0.2922123074531555
RQYMOHHUJIALMX-UHFFFAOYSA-N,RQYMOHHUJIALMX,Cc1cnc(NC(=O)COc2ccccc2)s1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.0
RQZBJQXOIQSDLD-UHFFFAOYSA-N,RQZBJQXOIQSDLD,COc1ccc2cc(C#N)c(NC(C)C)nc2c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1762905567884445
RRDOUPNKIWKFRC-UHFFFAOYSA-N,RRDOUPNKIWKFRC,CC(C)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1,geom_drugs,True,batch5,1.0,0.0029939010273665,0.0111957229673862,0.8735435009002686
RRLJHOHUEAPTRP-UHFFFAOYSA-N,RRLJHOHUEAPTRP,O=C(COc1ccccc1)Nc1ccncc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.4032115340232849
RROMZQOFYWOWAP-UHFFFAOYSA-N,RROMZQOFYWOWAP,CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2,geom_drugs,True,batch5,1.0,0.0329585000872612,0.1523975878953933,0.2642357945442199
RRWODJXTYUXFPQ-UHFFFAOYSA-N,RRWODJXTYUXFPQ,CN(C)CCn1c(=S)[nH]c2ncccc2c1=O,geom_drugs,True,batch5,0.8195165395736694,0.0976191163063049,0.1222618296742439,0.5948618650436401
RSAVKRQMXFVKRB-UHFFFAOYSA-N,RSAVKRQMXFVKRB,Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCc2ccccc21)CC3,geom_drugs,True,batch5,1.0,0.0,0.0,0.3342717587947845
RSHLNQWVQAWODW-UHFFFAOYSA-N,RSHLNQWVQAWODW,CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.2675355970859527
RSHMXSNRCURDKZ-UHFFFAOYSA-N,RSHMXSNRCURDKZ,Cc1ccccc1NC(=O)c1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.2052905857563018
RSMOVZBUXLFULH-UHFFFAOYSA-N,RSMOVZBUXLFULH,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(F)cc1F,geom_drugs,True,batch5,0.968676507472992,0.0073119471780955,0.0500286370515823,0.5711191892623901
RSRPLGDEIMGJCZ-UHFFFAOYSA-O,RSRPLGDEIMGJCZ,c1ccc(-c2ccccc2OCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch5,0.8195165395736694,0.0352324284613132,0.1355086416006088,0.577728271484375
RTAUIYXSQYBDHY-UHFFFAOYSA-N,RTAUIYXSQYBDHY,c1cc(-n2cnnn2)ccc1NC1=NCCC1,geom_drugs,True,batch5,0.9192217588424684,0.043914321810007,0.1684338152408599,0.2524653077125549
RTDLNYADILOPHA-UHFFFAOYSA-N,RTDLNYADILOPHA,COC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N,geom_drugs,True,batch5,0.6339035630226135,0.0001183081039926,0.0461417064070701,0.3128901124000549
RTGCRJSFORDNBF-UHFFFAOYSA-N,RTGCRJSFORDNBF,O=C(NCCc1ccccc1)c1ccc(Cl)nc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RTVWFRWPDMGZSQ-UHFFFAOYSA-N,RTVWFRWPDMGZSQ,CCN=C1NN=C(c2c[nH]c3ccccc23)CS1,geom_drugs,True,batch5,0.8714034557342529,0.0,0.0,0.0
RTVWIVGDFKFHOF-NSCUHMNNSA-N,RTVWIVGDFKFHOF,C/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1Cl,geom_drugs,True,batch5,0.85518878698349,0.0441694892942905,0.0459571778774261,0.3111720681190491
RULMSDQKTPKAPZ-UHFFFAOYSA-N,RULMSDQKTPKAPZ,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C2(O)C(F)(F)F,geom_drugs,True,batch5,0.8973469734191895,0.0053068809211254,0.0115379597991704,0.5456371903419495
RUNCTPYJYOCBIB-UHFFFAOYSA-N,RUNCTPYJYOCBIB,COc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.3030129671096802
RUQCFKNORLVKCA-UHFFFAOYSA-N,RUQCFKNORLVKCA,O=C(Nc1ccc(F)cc1)OC1CN2CCC1CC2,geom_drugs,True,batch5,1.0,0.0761972144246101,0.0886301547288894,0.6740631461143494
RUQXVBHDIDOIQB-UHFFFAOYSA-N,RUQXVBHDIDOIQB,O=C(Nc1ccc(Br)cc1)N1CCCCCCC1,geom_drugs,True,batch5,1.0,0.0060244435444474,0.0424326434731483,0.9738534688949584
RUQYYRNVRONBAE-UHFFFAOYSA-N,RUQYYRNVRONBAE,CN1C(=O)c2ccc(NC(=O)C3CC3)cc2C1=O,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.3638709485530853
RUWFIANDFXFZQA-UHFFFAOYSA-N,RUWFIANDFXFZQA,CC(C)CC1NC(=S)N(C2CCCCC2)C1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.5624309778213501
RUXLBGQXSUGYKU-UHFFFAOYSA-N,RUXLBGQXSUGYKU,Cc1cccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.4033730924129486
RVDGYJRNXYSZRV-UHFFFAOYSA-N,RVDGYJRNXYSZRV,Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)s1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.0
RVENZTWIDBDKMP-UHFFFAOYSA-N,RVENZTWIDBDKMP,CCn1ccc(C(=O)Nc2ccc(Cl)cn2)n1,geom_drugs,True,batch5,0.86733478307724,0.0,0.0,0.4585943818092346
RVNIFQHYLAWJDT-UHFFFAOYSA-N,RVNIFQHYLAWJDT,COc1cccc(C(=O)NC2CCNCC2)c1,geom_drugs,True,batch5,1.0,0.1283939480781555,0.1504476815462112,0.567581057548523
RVPBAJRIZSDNMD-UHFFFAOYSA-N,RVPBAJRIZSDNMD,O=C1COCC(=O)N1CCc1c[nH]c2ccccc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.6417896151542664
RVTNHUQBLQKFBG-UHFFFAOYSA-N,RVTNHUQBLQKFBG,CSC1=C(C#N)C(c2ccccc2Cl)C2=C(CCCC2=O)N1,geom_drugs,True,batch5,0.6201061010360718,0.0,0.0,0.0
RVWKRSCPIFYAME-UHFFFAOYSA-N,RVWKRSCPIFYAME,CCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,geom_drugs,True,batch5,1.0,0.0,0.0,0.5350847840309143
RWBRUCCWZPSBFC-RXRZZTMXSA-N,RWBRUCCWZPSBFC,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch5,1.0,0.0,0.0,0.2400720119476318
RWFAFMVYYSHQLZ-UHFFFAOYSA-N,RWFAFMVYYSHQLZ,CCOC(=O)c1c[nH]n(-c2ccccc2)c1=O,geom_drugs,True,batch5,0.8932783007621765,0.0117500880733132,0.0461303666234016,0.2474288195371627
RWFCBLHNPRDWAQ-UHFFFAOYSA-N,RWFCBLHNPRDWAQ,COc1ccc(CN2CCCCC2C)cc1OC,geom_drugs,True,batch5,1.0,0.0608032196760177,0.1230798363685607,0.4462268650531769
RWGSBGRQYWTLCV-UHFFFAOYSA-N,RWGSBGRQYWTLCV,CC(=O)c1ccc(NC(=O)C2CCCC2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
RWJUCEIDXLZWIZ-UHFFFAOYSA-N,RWJUCEIDXLZWIZ,COc1ccccc1NC(=O)CN1CCCCC1,geom_drugs,True,batch5,0.8714034557342529,0.0738066434860229,0.1040365844964981,0.5567153692245483
RWMOOKHKAKFYGK-UHFFFAOYSA-N,RWMOOKHKAKFYGK,O=C(C(Cl)Cl)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch5,1.0,0.1262766718864441,0.1369625180959701,0.6919557452201843
RWYKZTBGWAVELH-UHFFFAOYSA-N,RWYKZTBGWAVELH,Cc1c(Cl)cccc1NC(=O)Nc1cccnc1,geom_drugs,True,batch5,0.8333140015602112,0.0160786192864179,0.0432335026562213,0.2643469274044037
RWYVTYOCWATKQI-UHFFFAOYSA-N,RWYVTYOCWATKQI,CC(=O)NC1=NN(C(C)=O)C(c2ccc(F)cc2)S1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.408723384141922
RXCYCZYUFXTZMP-UHFFFAOYSA-N,RXCYCZYUFXTZMP,Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCCCC1,geom_drugs,True,batch5,1.0,0.0150844827294349,0.0474072806537151,0.0199271067976951
RXDXFLNNVDAKDC-UHFFFAOYSA-N,RXDXFLNNVDAKDC,O=c1[nH]c(CN2CCOCC2)nc2ccccc12,geom_drugs,True,batch5,0.94516521692276,0.1271694451570511,0.1296681612730026,0.7194671630859375
RXJJXWRZJDQNAJ-UHFFFAOYSA-N,RXJJXWRZJDQNAJ,O=C(Nc1ccncc1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch5,0.6938678622245789,0.0,0.0,0.3095293343067169
RXLKBDRAIQZUET-UHFFFAOYSA-N,RXLKBDRAIQZUET,S=C(Nc1ccc(Cl)cc1Cl)NC1CCCCC1,geom_drugs,True,batch5,0.9686915278434752,0.0,0.0,0.5160486102104187
RXLOZRCLQMJJLC-UHFFFAOYSA-N,RXLOZRCLQMJJLC,O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,geom_drugs,True,batch5,1.0,0.0203141272068023,0.084610678255558,0.1242059394717216
RXTWRQKQVMERPH-UHFFFAOYSA-N,RXTWRQKQVMERPH,O=C(Nn1cnnc1)c1cc2c(s1)CCCC2,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.223583236336708
RXXKPARUVDRHGJ-UHFFFAOYSA-N,RXXKPARUVDRHGJ,O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.681738555431366
RYFWJRLOQFKDHD-UHFFFAOYSA-O,RYFWJRLOQFKDHD,C=CCC(C)([NH2+]Cc1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.7238799929618835,0.0204691924154758,0.1233849301934242,0.0
RYIOABQQQQKPKS-UHFFFAOYSA-N,RYIOABQQQQKPKS,Cc1nc(N2CCN(C)CC2)c2cc(-c3ccccc3)sc2n1,geom_drugs,True,batch5,0.8932783007621765,6.44282263237983e-05,0.1370524168014526,0.3418641686439514
RYKGKNLSWBIJOV-UHFFFAOYSA-N,RYKGKNLSWBIJOV,Cc1cccc(C(C)(C)C)c1OCCN1CCCC1,geom_drugs,True,batch5,1.0,0.049814648926258,0.1375936418771743,0.5920260548591614
RYOXGENASFHQRV-UHFFFAOYSA-N,RYOXGENASFHQRV,O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch5,1.0,0.0115734376013278,0.0440455377101898,0.864928126335144
RYPDJGVKFIXLDP-UHFFFAOYSA-O,RYPDJGVKFIXLDP,COC(=O)c1cc(N2CC[NH2+]CC2)nc2ccccc12,geom_drugs,True,batch5,0.8973469734191895,0.044670682400465,0.1067996099591255,0.0
RYRCCGJUKBRKPO-UHFFFAOYSA-N,RYRCCGJUKBRKPO,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1C,geom_drugs,True,batch5,1.0,0.0161199551075696,0.0665378868579864,0.3046973943710327
RYXAASMZRYVQEO-UHFFFAOYSA-N,RYXAASMZRYVQEO,COc1cccc(CNc2ccc(C)c(Cl)c2)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5904678702354431
RYYGQQKVEMFWTE-UHFFFAOYSA-N,RYYGQQKVEMFWTE,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1,geom_drugs,True,batch5,0.5496172904968262,0.0,0.0,0.0
RYYXAUPBMYZAKG-UHFFFAOYSA-N,RYYXAUPBMYZAKG,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C(C)C,geom_drugs,True,batch5,1.0,0.0031066315714269,0.0800781622529029,0.1678597331047058
RZALPUUXZXOVSF-UHFFFAOYSA-N,RZALPUUXZXOVSF,CCNc1c([N+](=O)[O-])c(=O)oc2ccccc12,geom_drugs,True,batch5,0.7676295638084412,0.0072335014119744,0.049593485891819,0.2351434230804443
RZBKSZLVZLQKTD-UHFFFAOYSA-N,RZBKSZLVZLQKTD,O=C(NCCc1cccc(Cl)c1)c1cccs1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4256429970264435
RZGZILZYXDTSRZ-UHFFFAOYSA-N,RZGZILZYXDTSRZ,COC(=O)C(O)(c1ccc(N(C)C)cc1)C(F)(F)F,geom_drugs,True,batch5,0.9232904314994812,0.0100513156503438,0.0274803917855024,0.3798082172870636
RZHZSGICBDFBBE-MHWRWJLKSA-N,RZHZSGICBDFBBE,S=C(N/N=C/c1ccccc1Cl)Nc1ccccc1,geom_drugs,True,batch5,0.8073705434799194,0.0,0.0,0.3745658993721008
RZKGKOQANORMBK-CMDGGOBGSA-N,RZKGKOQANORMBK,C/C(N)=C(/C#N)C(=O)CSc1ccccc1F,geom_drugs,True,batch5,1.0,0.0,0.0,0.3173536658287048
RZNFQZYLTPTKNV-UHFFFAOYSA-N,RZNFQZYLTPTKNV,Cc1cccnc1NC(=S)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.5650304555892944
RZNGQZQEZQFNMQ-UHFFFAOYSA-N,RZNGQZQEZQFNMQ,O=C(c1ccc(Br)cc1)C12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0749189630150795,0.1533744484186172,0.0479935780167579
RZVFCIWLSOLYKR-UHFFFAOYSA-N,RZVFCIWLSOLYKR,O=S(=O)(c1cc(Cl)ccc1Cl)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,geom_drugs,True,batch5,0.676061749458313,3.3378146326867864e-05,0.0117035806179046,0.4720543920993805
SADSOCDJWLWQQJ-UHFFFAOYSA-N,SADSOCDJWLWQQJ,Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F,geom_drugs,True,batch5,0.9220743179321288,0.0,0.0,0.5197489857673645
SAHSVSGSWGJFCC-UHFFFAOYSA-N,SAHSVSGSWGJFCC,Cc1ccc2nc(-c3ccccc3)c(CN3CCOCC3)n2c1,geom_drugs,True,batch5,0.8714034557342529,0.0286683905869722,0.1930521726608276,0.085670068860054
SAIFDQQEXJWFQD-UHFFFAOYSA-N,SAIFDQQEXJWFQD,Cc1cccc(NC(=S)Nc2cccc(C)n2)n1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.0
SAPOAWAJCQDOGC-UHFFFAOYSA-N,SAPOAWAJCQDOGC,CCn1c(NN)nc2sc3c(c2c1=O)CCC3,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.0
SAUFGSXNXZLMQE-UHFFFAOYSA-N,SAUFGSXNXZLMQE,CC(C)(C)c1cc(N)n2nc(C(C)(C)C)cc2n1,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.2553285360336303
SBBSYDJACJBNAS-UHFFFAOYSA-N,SBBSYDJACJBNAS,O=C(NC1CC(=O)c2sccc21)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.0174430310726165
SBCAAOSEXRZFNR-RIYZIHGNSA-N,SBCAAOSEXRZFNR,Cc1ccsc1/C=N/NC(=O)c1cccnc1,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.3293617665767669
SBDNJUWAMKYJOX-UHFFFAOYSA-M,SBDNJUWAMKYJOX,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,geom_drugs,True,batch5,0.9946349859237672,0.0,0.0,0.6474155187606812
SBDUBOWKTVENBP-UHFFFAOYSA-N,SBDUBOWKTVENBP,CC(C)NC(=O)c1n[nH]c(=O)c2ccccc12,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.4365902543067932
SBKOJQWCJQEWMA-UHFFFAOYSA-N,SBKOJQWCJQEWMA,O=C(NNc1ccccn1)c1ccc(Cl)nc1,geom_drugs,True,batch5,0.9151530861854552,0.0,0.0,0.9669559597969056
SBLTZAHZDSJONZ-QGMBQPNBSA-N,SBLTZAHZDSJONZ,O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1F,geom_drugs,True,batch5,0.8689863085746765,0.0,0.0,0.1492777317762375
SBPOQIAUJJWJBT-UHFFFAOYSA-N,SBPOQIAUJJWJBT,Cc1ccc(C(=O)CNc2ccc(F)cc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SBQMYGVRXGHUEX-UHFFFAOYSA-N,SBQMYGVRXGHUEX,O=C(CN1CCCC1)Nc1ccc(Cl)cc1C(F)(F)F,geom_drugs,True,batch5,1.0,0.0193822234869003,0.054063830524683,0.7573458552360535
SCESYRFXYMDSGI-UHFFFAOYSA-N,SCESYRFXYMDSGI,Nn1c(C2COc3ccccc3O2)n[nH]c1=S,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.1452869027853012
SCGRCBHQBWGVGB-UHFFFAOYSA-N,SCGRCBHQBWGVGB,COc1cccc(CN2CCSCC2)c1OC,geom_drugs,True,batch5,1.0,0.1316359937191009,0.1364528834819793,0.4091528058052063
SCJZPVBYOGHFIZ-UHFFFAOYSA-N,SCJZPVBYOGHFIZ,NC(=O)COC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch5,0.7554835677146912,0.0152468429878354,0.0466678589582443,0.2752886116504669
SCPZJYUBCGVFCS-UHFFFAOYSA-O,SCPZJYUBCGVFCS,C[NH+]1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1,geom_drugs,True,batch5,0.927359104156494,0.0340371020138263,0.0842274501919746,0.0
SCSJKQDOFMUUTI-UHFFFAOYSA-N,SCSJKQDOFMUUTI,O=C(NC(=O)N1CCCc2ccccc21)c1ccccc1,geom_drugs,True,batch5,0.7198113203048706,0.0237810611724853,0.0364935062825679,0.5211780667304993
SCUXHZNCDFYLLT-UHFFFAOYSA-N,SCUXHZNCDFYLLT,COC(=O)C1=C(C)NC(=O)CC1c1cc(Br)ccc1F,geom_drugs,True,batch5,0.8483126163482666,0.023495553061366,0.0446241199970245,0.6097528338432312
SCWGFVNUJVKSPF-QPJJXVBHSA-N,SCWGFVNUJVKSPF,CN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1,geom_drugs,True,batch5,1.0,0.1380731165409088,0.13858462870121,0.7329956293106079
SCWQMFSITLQXBE-UHFFFAOYSA-N,SCWQMFSITLQXBE,CN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1,geom_drugs,True,batch5,0.949233889579773,0.1208816319704055,0.1383170038461685,0.3926824033260345
SDDHDXWQRZMEKY-UHFFFAOYSA-N,SDDHDXWQRZMEKY,Cc1ccccc1C(=O)NC(C)C1CC2CCC1C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SDOPJFVCPDSIDQ-UHFFFAOYSA-N,SDOPJFVCPDSIDQ,CC(C)c1ccc(C(=O)Nc2ccccn2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2059513479471206
SDUPDZBLPNJCGF-UHFFFAOYSA-N,SDUPDZBLPNJCGF,COC(=O)c1ccccc1NC(=O)NC1CC1,geom_drugs,True,batch5,1.0,0.0185554344207048,0.0432925038039684,0.0
SDZZHLXLVZFHKQ-UHFFFAOYSA-N,SDZZHLXLVZFHKQ,COc1ccc(Cl)cc1C(=O)NCc1ccco1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6500595808029175
SEAQZXSJRUUEAF-NTEUORMPSA-N,SEAQZXSJRUUEAF,Cn1cccc1/C=N/NC(=O)c1ccccn1,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.3667192757129669
SEBXRHDJVGGERV-UHFFFAOYSA-N,SEBXRHDJVGGERV,CC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.350163847208023
SEDLTBLGDABWQS-UHFFFAOYSA-N,SEDLTBLGDABWQS,O=C(Nc1cccnc1)C1COc2ccccc2O1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.0
SEELEHLAUTYYQH-UHFFFAOYSA-N,SEELEHLAUTYYQH,CN(C)c1ccncc1C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch5,1.0,0.0084787951782345,0.1758886277675628,0.0
SEMVRGZREQOEHQ-UHFFFAOYSA-N,SEMVRGZREQOEHQ,Cn1nc(OC(=O)Nc2ccccc2)cc1C(F)(F)F,geom_drugs,True,batch5,0.7676295638084412,0.0171138457953929,0.0290323738008737,0.6185896396636963
SEPJQOCOJHSYHW-UHFFFAOYSA-N,SEPJQOCOJHSYHW,CCn1nccc1C(=O)Nc1cccc(C)c1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.4284442067146301
SEXBEICSKGFMIY-UHFFFAOYSA-N,SEXBEICSKGFMIY,Cc1cnc(C(=O)NCc2ccc(F)cc2)cn1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SEZPRMPVJMVCBV-UHFFFAOYSA-N,SEZPRMPVJMVCBV,Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.322401225566864
SFDBSEZEWVINKL-UHFFFAOYSA-N,SFDBSEZEWVINKL,CC(C)(C)c1cc(C(=O)Nc2ccccc2)ccn1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SFOFLBBMBADCQK-UHFFFAOYSA-N,SFOFLBBMBADCQK,O=C(Cc1cccs1)NCc1cccc(Br)c1,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.0
SFRXXKCDEXUILG-UHFFFAOYSA-N,SFRXXKCDEXUILG,S=C(Nc1ccc(Cl)c(Cl)c1)NN1CCOCC1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0
SGDZHPNINDUOBF-WYMLVPIESA-N,SGDZHPNINDUOBF,CCC1CCC/C1=N\NC(=O)c1ccoc1C,geom_drugs,True,batch5,0.9014156460762024,0.0,0.0,0.3216630816459656
SGGCEVYDKLLYSK-UHFFFAOYSA-O,SGGCEVYDKLLYSK,CC(C)(C)[NH2+]Cc1cc(Br)ccc1OC1CCCC1,geom_drugs,True,batch5,0.949233889579773,0.0960101261734962,0.1265280097723007,0.6391685605049133
SGLFEOJPAJFHKD-UHFFFAOYSA-N,SGLFEOJPAJFHKD,CCc1nc2sc3c(c2c(=O)n1CCO)CCC3,geom_drugs,True,batch5,1.0,0.0,0.0,0.7488148212432861
SHCDPVWKSAFYIC-UHFFFAOYSA-N,SHCDPVWKSAFYIC,CCc1ccc(OC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch5,0.9670400023460388,0.0450581163167953,0.0459164232015609,0.3776340186595917
SHCZYNHWHJHQTP-UHFFFAOYSA-N,SHCZYNHWHJHQTP,c1ccc2sc(NN=C3CCCCCC3)nc2c1,geom_drugs,True,batch5,0.9751774072647096,0.0,0.0,0.2325819134712219
SHFUGNOJFQLWKW-UHFFFAOYSA-N,SHFUGNOJFQLWKW,O=C(NCCc1ccc(F)cc1)C1CCCO1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SHHUUTMSFFULQE-UHFFFAOYSA-N,SHHUUTMSFFULQE,CC(CN1CCCCC1)NC(=O)c1cccs1,geom_drugs,True,batch5,0.8235852122306824,0.0754088088870048,0.1311042308807373,0.4095484912395477
SHMSLZZPNHKARM-UHFFFAOYSA-N,SHMSLZZPNHKARM,Cc1cccc(NC(=O)Nc2ccccn2)c1C,geom_drugs,True,batch5,0.8973469734191895,0.0132107026875019,0.0432009361684322,0.0
SHRQKOUONFDGQF-UHFFFAOYSA-N,SHRQKOUONFDGQF,Cc1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1C,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4250493943691253
SHXIMZBLLKKQHA-UHFFFAOYSA-N,SHXIMZBLLKKQHA,Cc1nn(C)c(C)c1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.7814270853996277,0.0,0.0,0.4548398852348327
SHZKQBHERIJWAO-AATRIKPKSA-N,SHZKQBHERIJWAO,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,geom_drugs,True,batch5,1.0,0.0234428606927394,0.1920399218797683,0.0
SHZKQBHERIJWAO-UHFFFAOYSA-N,SHZKQBHERIJWAO,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,geom_drugs,True,batch5,1.0,0.0234428606927394,0.1920399218797683,0.0
SIBXLHIRJPZXDK-UHFFFAOYSA-N,SIBXLHIRJPZXDK,Cc1cc(Br)c(OCC(=O)NN)c2c1CCC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.2607658803462982
SIGSPDASOTUPFS-UHFFFAOYSA-N,SIGSPDASOTUPFS,C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC,geom_drugs,True,batch5,1.0,0.0,0.0,0.1007106900215148
SIJGYHUCFYARBW-UHFFFAOYSA-N,SIJGYHUCFYARBW,COc1ccc(CN2CCc3ccccc3C2)cc1Br,geom_drugs,True,batch5,1.0,0.131068617105484,0.1403840482234954,0.4068351686000824
SIQGKPGBLYKQBB-UHFFFAOYSA-N,SIQGKPGBLYKQBB,Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SIQHNHPZWHBACW-UHFFFAOYSA-N,SIQHNHPZWHBACW,Cc1cc(N2CCOCC2)c2c(N)cc(C)c(C)c2n1,geom_drugs,True,batch5,0.7716982960700989,0.1008625850081443,0.12610624730587,0.488645076751709
SJCUIRNGPRXCAD-UHFFFAOYSA-N,SJCUIRNGPRXCAD,CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2,geom_drugs,True,batch5,0.7157426476478577,0.0,0.0,0.3357775509357452
SJLKQINAAXVPOC-UHFFFAOYSA-O,SJLKQINAAXVPOC,O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1c(F)cccc1F,geom_drugs,True,batch5,0.8949147462844849,8.771561965659203e-07,0.0114505002275109,0.0
SKINZPXYNYRPFU-UHFFFAOYSA-N,SKINZPXYNYRPFU,CSc1ncc(Cl)c(C(=O)Nc2ccccc2Br)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2195512652397155
SKJJIFRWCCSXGL-UHFFFAOYSA-N,SKJJIFRWCCSXGL,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(C)c1,geom_drugs,True,batch5,0.598231315612793,1.4549917182193894e-07,0.0085923271253705,0.0
SKWREJXZIHDJSL-UHFFFAOYSA-N,SKWREJXZIHDJSL,O=C(CCN1CCOCC1)c1ccc(Cl)cc1,geom_drugs,True,batch5,1.0,0.1232216209173202,0.1256102472543716,0.611219048500061
SLFQSHPJROKIJW-UHFFFAOYSA-N,SLFQSHPJROKIJW,Fc1ccc(CNC(=S)Nc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SLIMSUOIUABFIO-UHFFFAOYSA-N,SLIMSUOIUABFIO,C=CC[n+]1c(/C=C2\C=Cc3cc(C)ccc3N2CC)ccc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.7428746819496155
SMAUWOWLRGQSAK-UHFFFAOYSA-N,SMAUWOWLRGQSAK,CCOC(=O)C1CCCCN1Cc1cccc(F)c1,geom_drugs,True,batch5,0.8483126163482666,0.0359526611864566,0.0694264322519302,0.4135746955871582
SMSGKLLRPBBRLP-UHFFFAOYSA-N,SMSGKLLRPBBRLP,O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.3745828568935394
SMVJWHNDUFPHPG-UHFFFAOYSA-N,SMVJWHNDUFPHPG,Cc1cc(C)cc(NC(=O)N(C)Cc2ccccc2)c1,geom_drugs,True,batch5,0.8973469734191895,0.0074251410551369,0.0430736579000949,0.1957509815692901
SMVUYUWPKIKFKE-UHFFFAOYSA-N,SMVUYUWPKIKFKE,CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1246974244713783
SNGKQUWKIDUCSB-UHFFFAOYSA-N,SNGKQUWKIDUCSB,OCc1ccccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.0610630623996257
SNKGRDUZTIHJOP-UHFFFAOYSA-O,SNKGRDUZTIHJOP,CC[n+]1ccc(C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SNRRKCPVXFFFKC-UHFFFAOYSA-N,SNRRKCPVXFFFKC,CN1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1=O,geom_drugs,True,batch5,0.9192217588424684,0.0,0.0,0.4244720339775085
SNVWUZNHYWHMJO-LFIBNONCSA-N,SNVWUZNHYWHMJO,C/C(=N\Nc1ccccc1)c1cccc(N)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.8953409194946289
SOADVGYCHHJHNQ-UHFFFAOYSA-N,SOADVGYCHHJHNQ,COC(=O)C1=C(C)C(c2cccs2)NC(=O)N1C,geom_drugs,True,batch5,0.8454599976539612,0.0212001465260982,0.0426354892551898,0.5089015364646912
SOFIFLFJWXPHMN-UHFFFAOYSA-N,SOFIFLFJWXPHMN,O=C1NCC(CN(c2ccccc2)c2ccccc2)O1,geom_drugs,True,batch5,0.8973469734191895,0.0058514093980193,0.0447663478553295,0.6497195363044739
SOQUGEVGUWQIGW-UHFFFAOYSA-N,SOQUGEVGUWQIGW,O=C(CCc1ccccc1)Nc1cccnc1Cl,geom_drugs,True,batch5,1.0,0.0,0.0,0.7997807860374451
SORMZFPTOZFVCS-UHFFFAOYSA-N,SORMZFPTOZFVCS,CCSc1ccccc1C(=O)NCc1ccco1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3259016573429107
SOUNDZAPIFLSDN-UHFFFAOYSA-N,SOUNDZAPIFLSDN,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.7076653242111206,0.0,0.0,0.4412385523319244
SOYKEARSMXGVTM-HNNXBMFYSA-O,SOYKEARSMXGVTM,C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch5,0.9711086750030518,0.0107990205287933,0.1301206648349762,0.2224904149770736
SOZFVONLAQIHRF-UHFFFAOYSA-N,SOZFVONLAQIHRF,Nc1cccc(S(=O)(=O)Nc2ccccc2)c1,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.6441119909286499
SPIZDPODPAQGRM-UHFFFAOYSA-N,SPIZDPODPAQGRM,CCNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.2488327026367187
SPJULMSZAGSHDJ-UHFFFAOYSA-N,SPJULMSZAGSHDJ,CCCC(C)NC(=O)c1cc(Cl)ccc1OC,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SPKRPUVJDKPJNZ-UHFFFAOYSA-N,SPKRPUVJDKPJNZ,COc1ccccc1NC(=S)NCc1cccs1,geom_drugs,True,batch5,1.0,0.0,0.0,0.9047401547431946
SPLYXGQEEGYFRY-UHFFFAOYSA-N,SPLYXGQEEGYFRY,O=S(=O)(c1ccccc1)N1CCC(=NO)CC1,geom_drugs,True,batch5,1.0,0.0459098182618618,0.1138854995369911,0.424305260181427
SPUXGGFZWQIQDR-UHFFFAOYSA-O,SPUXGGFZWQIQDR,Nc1cc[n+](CC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.0
SPYNVFXBZMBOMM-UHFFFAOYSA-O,SPYNVFXBZMBOMM,COc1ccc(C[NH+](CCCl)CCCl)cc1Cl,geom_drugs,True,batch5,1.0,0.1304296553134918,0.133215069770813,0.9277333617210388
SPZBPBVALCMWIT-UHFFFAOYSA-N,SPZBPBVALCMWIT,O=C(NCc1ccccc1Cl)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,0.845880389213562,0.0038537031505256,0.0107849258929491,0.7394933104515076
SQEVRJGQDVQFKB-UHFFFAOYSA-N,SQEVRJGQDVQFKB,Cc1cccnc1NC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,0.9192217588424684,0.0429433435201644,0.0430337078869342,0.5172642469406128
SQINDDVVYGGSLV-UHFFFAOYSA-N,SQINDDVVYGGSLV,COc1ccccc1NC(=O)c1ccc[n+]([O-])c1,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.2484013438224792
SQWWPLSNPMCMQP-UHFFFAOYSA-N,SQWWPLSNPMCMQP,COC(=O)C(O)(c1ccc2c(c1)CCCN2)C(F)(F)F,geom_drugs,True,batch5,1.0,0.0128511413931846,0.0292167533189058,0.0
SRAFMCJQCRDNAE-UHFFFAOYSA-N,SRAFMCJQCRDNAE,O=C(Nc1ccccn1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,1.0,0.0,0.0,0.2915317118167877
SRDYKTWIDMEPME-UHFFFAOYSA-N,SRDYKTWIDMEPME,CC(C)(C)C1CCCCC1NC(=O)c1ccncc1,geom_drugs,True,batch5,0.598231315612793,0.0,0.0,0.2182583063840866
SREZLEGEUBEVGK-UHFFFAOYSA-N,SREZLEGEUBEVGK,CC1(C(O)(C#CC[N+]2(C)CCCCC2)c2ccccc2)CCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SRIFRIDCNQEVQZ-UHFFFAOYSA-N,SRIFRIDCNQEVQZ,Cc1ccc(CNc2oc(C)nc2C#N)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3280449509620666
SRIHYRPKWCERQH-UKTHLTGXSA-N,SRIHYRPKWCERQH,COc1ccc(O)c(/C=N/N2CCOCC2)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SRSQPUKOLPPFOO-UHFFFAOYSA-N,SRSQPUKOLPPFOO,CCc1ccc2oc(=O)cc(CN3CCCCC3)c2c1,geom_drugs,True,batch5,0.8714034557342529,0.0130302216857671,0.0742152035236358,0.2849784791469574
SRTGERSEXJGDMR-UHFFFAOYSA-O,SRTGERSEXJGDMR,C=CC[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch5,0.8932783007621765,0.0039682430215179,0.1212700083851814,0.0
SSCUZOXSDBZHAT-UHFFFAOYSA-O,SSCUZOXSDBZHAT,Fc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch5,0.8973469734191895,0.1176879480481147,0.1477642655372619,0.5638809204101562
SSHPBKHRMZJGAB-UHFFFAOYSA-N,SSHPBKHRMZJGAB,CN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,geom_drugs,True,batch5,1.0,0.0232059229165315,0.0443789772689342,0.4998242557048797
SSHZBEZDKVHQGK-UHFFFAOYSA-N,SSHZBEZDKVHQGK,CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1,geom_drugs,True,batch5,1.0,0.1344298273324966,0.1369232535362243,0.8786743879318237
SSOPLGSIWRFFDD-UHFFFAOYSA-N,SSOPLGSIWRFFDD,O=C(Nc1ccccc1N1CCOCC1)c1cccs1,geom_drugs,True,batch5,0.6201061010360718,0.0,0.0,0.5185098052024841
SSRGDXQQJKAWKX-UHFFFAOYSA-N,SSRGDXQQJKAWKX,COc1cccc(Nc2ccccc2C(=O)O)c1,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.5473922491073608
SSSLMUQMALNQOI-UHFFFAOYSA-N,SSSLMUQMALNQOI,O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.2306824475526809
SSVQOGCTKMVLCP-UHFFFAOYSA-N,SSVQOGCTKMVLCP,Cc1noc(NC(=O)c2ccccc2Cl)c1C#N,geom_drugs,True,batch5,0.7554835677146912,0.0,0.0,0.7482753992080688
STAOKGJTCDNEMW-UHFFFAOYSA-N,STAOKGJTCDNEMW,O=C(CN1CCCCC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch5,0.92087322473526,0.0293115861713886,0.1208744868636131,0.0
STIVEECRYCRMTE-UHFFFAOYSA-N,STIVEECRYCRMTE,CC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6386445760726929
STVQLNHEMZCCDB-UHFFFAOYSA-N,STVQLNHEMZCCDB,Nc1nnc(COc2cccc(C(F)(F)F)c2)s1,geom_drugs,True,batch5,0.7935730814933777,0.0063796858303248,0.0107013005763292,0.7876524925231934
SUAKWCHQNYJWGV-UHFFFAOYSA-N,SUAKWCHQNYJWGV,CSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1,geom_drugs,True,batch5,0.7490277290344238,0.0,0.0,0.5606518387794495
SUDDQQYSRNYGRX-UHFFFAOYSA-N,SUDDQQYSRNYGRX,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccccc1,geom_drugs,True,batch5,0.5722878575325012,0.001952446415089,0.1443444937467575,0.6830466985702515
SUDZGMVBHVXXKU-UHFFFAOYSA-N,SUDZGMVBHVXXKU,O=C(NCc1cccnc1)Nc1cccc(F)c1,geom_drugs,True,batch5,0.6719930768013,0.0324380546808242,0.0426781103014946,0.399403303861618
SUKWMNRHOFOFIS-UHFFFAOYSA-N,SUKWMNRHOFOFIS,C[n+]1cccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1865428984165191
SUXAHTAROHSVTP-UHFFFAOYSA-N,SUXAHTAROHSVTP,CSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.2573161423206329
SVASHIXCPGTFIU-UHFFFAOYSA-N,SVASHIXCPGTFIU,O=C(NC1CCCCC1)Oc1cccc2ccccc12,geom_drugs,True,batch5,1.0,0.0200267620384693,0.0452072247862815,0.0
SVIGACCCRFBKMR-UHFFFAOYSA-N,SVIGACCCRFBKMR,Cc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.7251089215278625
SVVXCGZAOOWKAT-UHFFFAOYSA-N,SVVXCGZAOOWKAT,O=C(COc1ccc(Cl)cc1)NCc1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SVXVEBYNNBQSPT-UHFFFAOYSA-N,SVXVEBYNNBQSPT,CSc1ccc(Cl)c(C(=O)NCc2ccco2)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2144995927810669
SVYYQPLGBPBEQO-CXUHLZMHSA-N,SVYYQPLGBPBEQO,O=C(N/N=C/c1ccc(F)cc1)c1ccncc1,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.3715627193450928
SWGWXOVOACUCHI-UHFFFAOYSA-N,SWGWXOVOACUCHI,Fc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SWHNYDMLYMUMPA-UHFFFAOYSA-N,SWHNYDMLYMUMPA,Cc1cccc(C)c1N=Nc1c(C)cc(O)cc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
SWUHKONRCGAIOS-UHFFFAOYSA-N,SWUHKONRCGAIOS,Cc1c(Cl)cccc1NC(=S)NCc1ccco1,geom_drugs,True,batch5,0.8333140015602112,0.0,0.0,0.1557739377021789
SWULEDJUVVAILC-UHFFFAOYSA-O,SWULEDJUVVAILC,c1ccc(-c2ccccc2OCC[NH+]2CCCCC2)cc1,geom_drugs,True,batch5,0.8454599976539612,0.0129607766866683,0.0641768723726272,0.3959836661815643
SXACABHQNNLRCM-UHFFFAOYSA-N,SXACABHQNNLRCM,O=C(NCCCc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2890587151050567
SXFQMQZRLYXGAP-UHFFFAOYSA-N,SXFQMQZRLYXGAP,CC1CC(=S)Nc2ccccc2N1C(=O)Nc1ccccc1,geom_drugs,True,batch5,0.6460495591163635,0.0080273821949958,0.0403585620224475,0.2085447460412979
SXGOUNMLGQODFL-UHFFFAOYSA-N,SXGOUNMLGQODFL,Cc1ccc(NNC(=O)c2ccno2)cc1Cl,geom_drugs,True,batch5,0.8333140015602112,0.0397491678595542,0.0422000773251056,0.741324782371521
SXIKKKNRQUNVHT-UHFFFAOYSA-N,SXIKKKNRQUNVHT,O=C(Cc1ccccc1F)NC1CCCc2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.3281510770320892
SXIULZQJSXHUQL-UHFFFAOYSA-N,SXIULZQJSXHUQL,S=C1NCN(Cc2ccco2)CN1c1cccc2ccccc12,geom_drugs,True,batch5,0.8495286703109741,0.0790362432599067,0.1584596037864685,0.0
SXMGPNRHYQZWLX-AWNIVKPZSA-N,SXMGPNRHYQZWLX,Cc1sc2nc(C)n(/N=C/N(C)C)c(=O)c2c1C,geom_drugs,True,batch5,0.8932783007621765,0.1350212097167968,0.1608821749687194,0.5920519828796387
SXSPVZJAPCNBIB-UHFFFAOYSA-N,SXSPVZJAPCNBIB,Cc1ccc(NC(=O)c2csc3c2CCCC3)cc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.1868025511503219
SYYIWZAHAGPYHK-UHFFFAOYSA-N,SYYIWZAHAGPYHK,Cc1cccc(NC(=S)N(c2ccccc2)C(C)C)c1C,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.3927708864212036
SZFYKLJMOLVNCV-XYOKQWHBSA-N,SZFYKLJMOLVNCV,O=S(=O)(/N=C/c1ccccc1O)c1cccs1,geom_drugs,True,batch5,0.7198113203048706,0.0,0.0,0.0300736594945192
SZPMPAVNLSACGC-UHFFFAOYSA-N,SZPMPAVNLSACGC,CC(C)(C)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.2204874604940414
SZVLOIZHANQTKJ-CXUHLZMHSA-N,SZVLOIZHANQTKJ,O/N=C/c1ccc(OCc2ccccc2)c(Br)c1,geom_drugs,True,batch5,1.0,0.006319859996438,0.1435596197843551,0.4502529501914978
TUABJPJIDAZZAO-UHFFFAOYSA-N,TUABJPJIDAZZAO,N#CC1=C(N)SC2(CCCCC2)SC1c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
TUMVEOLIFVAYCP-UHFFFAOYSA-O,TUMVEOLIFVAYCP,COc1ccc(OCC#CC[NH+]2CCCCCC2)cc1,geom_drugs,True,batch5,1.0,0.0184666067361831,0.1331713497638702,0.2056734412908554
TVCXVUDKLSSREJ-UHFFFAOYSA-N,TVCXVUDKLSSREJ,CCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C,geom_drugs,True,batch5,1.0,0.0158829409629106,0.041759192943573,0.0986591875553131
TVESFBSQUIPNGR-UHFFFAOYSA-N,TVESFBSQUIPNGR,CN(C)NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,geom_drugs,True,batch5,1.0,0.0158981569111347,0.0385004952549934,0.6779499053955078
TVEWWDBZDFOADQ-UHFFFAOYSA-N,TVEWWDBZDFOADQ,Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
TVFYMBNKTIXCGE-UHFFFAOYSA-N,TVFYMBNKTIXCGE,O=C(CSc1ccccc1)Nc1ccncc1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.7481560707092285
TVPBRXOVHXSBJY-UHFFFAOYSA-N,TVPBRXOVHXSBJY,CSc1ccccc1C(=O)Nc1ccc(C)c(C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4070940017700195
TVQZGPYLSRVVJF-UHFFFAOYSA-N,TVQZGPYLSRVVJF,Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.2694157063961029
TVWTWPJDLJNYRB-UHFFFAOYSA-N,TVWTWPJDLJNYRB,O=C(Nc1ccccc1)c1c2c(nc3ccccc13)CCCC2,geom_drugs,True,batch5,0.6719930768013,0.0,0.0,0.2383374124765396
TVYLLZQTGLZFBW-GOEBONIOSA-N,TVYLLZQTGLZFBW,COc1cccc([C@]2(O)CCCC[C@H]2CN(C)C)c1,geom_drugs,True,batch5,1.0,0.0969320237636566,0.142631858587265,0.8171308040618896
TVYLLZQTGLZFBW-UHFFFAOYSA-O,TVYLLZQTGLZFBW,COc1cccc(C2(O)CCCCC2C[NH+](C)C)c1,geom_drugs,True,batch5,1.0,0.0001472358126193,0.1340444833040237,0.0
TWNKWCMQNGBLSP-UHFFFAOYSA-N,TWNKWCMQNGBLSP,O=C(NCC1CCCO1)c1cnc(Cl)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
TWRURVQCRZRFHZ-UHFFFAOYSA-N,TWRURVQCRZRFHZ,CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2)s1,geom_drugs,True,batch5,1.0,0.0,0.0,0.038234457373619
TXZVRHZXENRQSX-UHFFFAOYSA-N,TXZVRHZXENRQSX,CCc1nc2c(c(=O)[nH]1)C(CC)(CC)Cc1ccccc1-2,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.647350549697876
TYCLWAZPQAEZEO-UHFFFAOYSA-N,TYCLWAZPQAEZEO,Fc1ccccc1C1c2cccn2CCN1C(=S)Nc1cccc(Br)c1,geom_drugs,True,batch5,0.7490277290344238,0.0,0.0,0.1243939325213432
TYXPYEUTRWRSBP-UHFFFAOYSA-N,TYXPYEUTRWRSBP,CN(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2888913750648498
TZDKNVWAMSXZSM-UHFFFAOYSA-N,TZDKNVWAMSXZSM,Cc1c(C)n(C(=O)CN2CCC(C)CC2)c2ccccc12,geom_drugs,True,batch5,0.9792460799217224,0.0551809817552566,0.1256732195615768,0.0
TZGGHJKGKRMQKD-UHFFFAOYSA-N,TZGGHJKGKRMQKD,Cc1cc(C)c2c(SC(C)C)nc(N)nc2n1,geom_drugs,True,batch5,0.5025947690010071,0.0,0.0,0.3239196538925171
TZKVMPCCMASBBJ-UHFFFAOYSA-N,TZKVMPCCMASBBJ,CN1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1,geom_drugs,True,batch5,0.5722878575325012,0.0004315787518862,0.1405858546495437,0.2386760711669922
TZLMKXWUDRPEEW-UHFFFAOYSA-N,TZLMKXWUDRPEEW,CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C,geom_drugs,True,batch5,0.4985260963439941,0.0,0.0,0.1840447187423706
TZPYYMWCDIMGQU-UHFFFAOYSA-N,TZPYYMWCDIMGQU,CNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccs1,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.2532664537429809
TZRDBHMKTWECOV-UHFFFAOYSA-O,TZRDBHMKTWECOV,C[NH+]1CCCCC1c1ccc(-c2cccnc2)nc1,geom_drugs,True,batch5,1.0,0.0188111830502748,0.136916384100914,0.0
TZUJMMJCXKXHNA-LRAJWGHMSA-N,TZUJMMJCXKXHNA,CC(C)c1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
UAKWLVYMKBWHMX-PTNGSMBKSA-N,UAKWLVYMKBWHMX,CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6219797730445862
UAPRLALETZHNAT-UHFFFAOYSA-N,UAPRLALETZHNAT,O=C1C=C(NCc2ccco2)C2(CCCCC2)O1,geom_drugs,True,batch5,0.6719930768013,0.0152941662818193,0.0469082258641719,0.7178168296813965
UASBLJPNDHSAGS-UHFFFAOYSA-N,UASBLJPNDHSAGS,COc1ccc(NC(=O)C(=S)N2CCCC2)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.2364144325256347
UBEQJTYGPIBSTN-UHFFFAOYSA-N,UBEQJTYGPIBSTN,O=C1C(C=Nc2ccc(F)cc2)=C(O)c2ccccc21,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
UBFYIRDVECNNPV-UHFFFAOYSA-N,UBFYIRDVECNNPV,CC(CC(=O)NC1CCCC1)c1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.278393805027008
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USANWBIBDSRZOM-UHFFFAOYSA-N,USANWBIBDSRZOM,CCOC(=O)c1sc2nc(C)[nH]c(=O)c2c1C,geom_drugs,True,batch5,0.8195165395736694,0.045138981193304,0.04659279063344,0.6551880836486816
USBADLZBOUJWQZ-UHFFFAOYSA-N,USBADLZBOUJWQZ,Cc1ccc(NC(=S)NCc2ccccc2)c(C)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
USCINGPOUFYHLD-UHFFFAOYSA-N,USCINGPOUFYHLD,O=C(NCCSc1ccccc1)c1ccco1,geom_drugs,True,batch5,0.8973469734191895,0.0,0.0,0.4434131979942322
USQHTJSTTGAPHW-UHFFFAOYSA-N,USQHTJSTTGAPHW,CC(C)(C)NCC(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch5,1.0,0.1072912067174911,0.1256045401096344,0.8091976046562195
USQKCEJENZDLKI-UHFFFAOYSA-N,USQKCEJENZDLKI,CCN1CCN(c2ncnc3sc(C)c(-c4ccccc4)c23)CC1,geom_drugs,True,batch5,1.0,0.0474801138043403,0.1081869900226593,0.9346775412559508
USRDIZJDLCORHD-UHFFFAOYSA-N,USRDIZJDLCORHD,Cc1c(-c2ccc(Cl)cc2)[n+](=O)c2c(n1[O-])CCCC2,geom_drugs,True,batch5,0.8811323046684265,0.0246919598430395,0.1797039359807968,0.5427406430244446
USUYEDOCOSWADU-UHFFFAOYSA-N,USUYEDOCOSWADU,Cc1cc2c(cc1C)CSC(c1ccc3ccccc3c1O)SC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
UTBBKCQKBPBMAX-UHFFFAOYSA-N,UTBBKCQKBPBMAX,O=C(NC1CCCCC1)c1cc(Cl)nc2ccccc12,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
UTBFNNHTUDUZKF-UHFFFAOYSA-N,UTBFNNHTUDUZKF,CC1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,geom_drugs,True,batch5,1.0,0.0452651605010032,0.1185921281576156,0.0
UTJRNXVQLGTFRR-UHFFFAOYSA-N,UTJRNXVQLGTFRR,COc1ccc(NC(=S)N2CCC(c3ccccc3)C2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4087707102298736
UTKDNGWDDSRXFI-UHFFFAOYSA-N,UTKDNGWDDSRXFI,CCCc1nc2cc3c(cc2[nH]1)n(C)c(=O)n3C,geom_drugs,True,batch5,1.0,0.0177725180983543,0.0440002903342247,0.3944334685802459
UTVUJCAHSHFXCQ-UHFFFAOYSA-N,UTVUJCAHSHFXCQ,O=C1CN(S(=O)(=O)c2ccccc2)c2ccccc2N1,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.362444669008255
UTWXPHLUMHMQCU-UHFFFAOYSA-N,UTWXPHLUMHMQCU,NC1=NC2(CCCCCC2)n2c(nc3ccccc32)N1,geom_drugs,True,batch5,0.7198113203048706,0.0095717879012227,0.0478587076067924,0.290764570236206
UUIXVWMYOQUBNM-UHFFFAOYSA-N,UUIXVWMYOQUBNM,CC(C)N1CC(C(=O)Nc2ccccc2)CC1=O,geom_drugs,True,batch5,0.9751774072647096,0.0,0.0,0.0
UULLWBFSNGHWLB-UHFFFAOYSA-N,UULLWBFSNGHWLB,CC1CCCC(NC(=O)Nc2cccs2)C1C,geom_drugs,True,batch5,1.0,0.0138357235118746,0.0433119088411331,0.2213201224803924
UURYMBJDOYWGOF-UHFFFAOYSA-N,UURYMBJDOYWGOF,C#CC[N+](CC)(CC)CC#Cc1cccc(Cl)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.6656094193458557
UUSRACGROVEGPY-UHFFFAOYSA-N,UUSRACGROVEGPY,N#Cc1c(N)nc2c(c1-c1ccco1)CCCCC2,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.3790454268455505
UUXKYDSYQXZFLA-UHFFFAOYSA-N,UUXKYDSYQXZFLA,CCCn1cc(SCC(N)=O)c2ccccc21,geom_drugs,True,batch5,0.4466391503810882,0.0,0.0,0.3934035897254944
UVDSVSIPKFQZHZ-AWNIVKPZSA-N,UVDSVSIPKFQZHZ,Cc1scc(C(=O)N/N=C/c2ccco2)c1C,geom_drugs,True,batch5,0.6979365348815918,0.0,0.0,0.2332215905189514
UVFORJMIIAHYKA-UHFFFAOYSA-N,UVFORJMIIAHYKA,COC(=O)C1=C(C)NC(=O)CC1c1cccc(Cl)c1Cl,geom_drugs,True,batch5,0.7457547783851624,0.0248488988727331,0.0419851168990135,0.3440072536468506
UVMVSZYSDAZBBI-GORDUTHDSA-N,UVMVSZYSDAZBBI,COc1ccc(/C=C/c2ccc(=O)[nH]n2)cc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.2654471099376678
UVNXLLZBPWRSCW-UHFFFAOYSA-N,UVNXLLZBPWRSCW,CC(=O)Nc1ccc(Oc2cnccn2)cc1,geom_drugs,True,batch5,0.9929835200309752,0.0,0.0,0.0
UVSVTDVJQAJIFG-VURMDHGXSA-N,UVSVTDVJQAJIFG,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br,geom_drugs,True,batch5,0.7230842709541321,0.0,0.0,0.0
UVYKHQVJLYPQHW-UHFFFAOYSA-N,UVYKHQVJLYPQHW,O=C(CBr)Nc1c2c(nn1-c1ccccc1)CSC2,geom_drugs,True,batch5,0.5722878575325012,0.0,0.0,0.671785831451416
UWKUWUCYEQMWDX-UHFFFAOYSA-N,UWKUWUCYEQMWDX,N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1,geom_drugs,True,batch5,0.6201061010360718,2.225098251074087e-05,0.0103661948814988,0.0351623855531215
UWZVXKHMRWPICM-UHFFFAOYSA-N,UWZVXKHMRWPICM,CCCCCn1nc(C)c2c(C)cc(=O)[nH]c21,geom_drugs,True,batch5,0.9014156460762024,0.0,0.0,0.8188512325286865
UXBZQCDTBJTUDP-UHFFFAOYSA-N,UXBZQCDTBJTUDP,Cc1ccc(C=Nc2ccccc2C(N)=O)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.3869578838348388
UXKMSKHJGSKHMM-UHFFFAOYSA-N,UXKMSKHJGSKHMM,CN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2488869428634643
UXPRVYXRHDMOPP-UHFFFAOYSA-N,UXPRVYXRHDMOPP,CC(C)c1ccc(C(=O)Nc2cccnc2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2105126082897186
UXQQVMVYHHKNEY-UHFFFAOYSA-N,UXQQVMVYHHKNEY,Cc1nc(N)sc1N=Nc1ccccc1C(F)(F)F,geom_drugs,True,batch5,0.5463443398475647,0.0071208802983164,0.012237450107932,0.6937998533248901
UXRSBMDMILQLSJ-UHFFFAOYSA-N,UXRSBMDMILQLSJ,CN1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1,geom_drugs,True,batch5,0.8017104268074036,0.0640785619616508,0.0642445385456085,0.5698901414871216
UXULGYVZMAYQSP-UHFFFAOYSA-N,UXULGYVZMAYQSP,CC(C)=CC(=O)NCc1c(Cl)cccc1-n1cccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
UXVRFEANCJLERB-UHFFFAOYSA-O,UXVRFEANCJLERB,Cc1ccsc1C[NH2+]CC(O)c1ccccc1,geom_drugs,True,batch5,0.949233889579773,0.0440039969980716,0.1483095288276672,0.0
UYBXUZBWQBNSNV-UHFFFAOYSA-N,UYBXUZBWQBNSNV,N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
UYDZAQUMTHQJCC-UHFFFAOYSA-N,UYDZAQUMTHQJCC,CCNC(=O)c1c(O)c2ccccc2[nH]c1=O,geom_drugs,True,batch5,0.9670400023460388,0.0,0.0,0.530958890914917
UYFNGQCEXDMEML-UHFFFAOYSA-N,UYFNGQCEXDMEML,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,0.6707769632339478,0.003465054789558,0.0467446558177471,0.6867973804473877
UYKJFIWJEHIDLT-UHFFFAOYSA-O,UYKJFIWJEHIDLT,Cc1sc2ncnc([NH2+]CC3CCCO3)c2c1C,geom_drugs,True,batch5,0.8495286703109741,0.0,0.0,0.0
UYPUCXYEVMBBJL-UHFFFAOYSA-O,UYPUCXYEVMBBJL,Clc1ccc(CC[NH2+]Cc2ccncc2)c(Cl)c1,geom_drugs,True,batch5,1.0,0.0960984081029892,0.1455547958612442,0.3047710955142975
UYQHHKANUYIZLE-NTCAYCPXSA-N,UYQHHKANUYIZLE,CC1CCC/C(=N\NC(=O)c2ccncc2)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4135057628154754
UYWLHAPTZKHACA-WXPVAWKNSA-N,UYWLHAPTZKHACA,C[C@@H]1C(NC(=O)c2ccccc2)CC2CC1C2(C)C,geom_drugs,True,batch5,1.0,0.0,0.0,0.3045184016227722
UZIQDAOASGOPND-UHFFFAOYSA-N,UZIQDAOASGOPND,Cc1oc2c(c1C(=O)Nc1cccc3ccccc13)CCCC2,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.2603258788585663
UZISVLFOVHAKDL-UHFFFAOYSA-N,UZISVLFOVHAKDL,CCOc1ccc(C(O)c2nccn2C)cc1,geom_drugs,True,batch5,0.9970521926879884,0.0325897485017776,0.1824447959661483,0.0
UZRHRDWLZQYPAP-UHFFFAOYSA-N,UZRHRDWLZQYPAP,N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2,geom_drugs,True,batch5,0.7976417541503906,0.0,0.0,0.2056487500667572
UZUKQVQCBQYHIT-UHFFFAOYSA-N,UZUKQVQCBQYHIT,O=[N+]([O-])c1cccc(CN2CCCCCC2)c1,geom_drugs,True,batch5,1.0,0.0672832131385803,0.1419971883296966,0.0
VAHRXUSWNHLLGG-UHFFFAOYSA-N,VAHRXUSWNHLLGG,Cc1n[nH]c(C)c1CCCOc1ccccc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.5225812196731567
VAIWHJBXUXCDIR-UHFFFAOYSA-N,VAIWHJBXUXCDIR,N#CC1=C(N)Oc2cc(O)ccc2C1c1cccs1,geom_drugs,True,batch5,0.7676295638084412,0.0,0.0,0.1785571873188018
VAPWZSAIVBJIEG-UHFFFAOYSA-N,VAPWZSAIVBJIEG,CC1(C)CC(=O)C(C2=NC(C)(C)Cc3ccccc32)=C(O)C1,geom_drugs,True,batch5,1.0,0.0,0.0,0.4219005703926086
VASUWBRRBNJSQH-UHFFFAOYSA-N,VASUWBRRBNJSQH,S=C(NCc1ccncc1)Nc1ccc(Br)cc1,geom_drugs,True,batch5,0.8454599976539612,0.0,0.0,0.5390645861625671
VBGDKFQXGPPXFG-RIYZIHGNSA-N,VBGDKFQXGPPXFG,CCOC(=O)N/N=C/c1c[nH]c2ccccc12,geom_drugs,True,batch5,0.7238799929618835,0.0232599880546331,0.0453303419053554,0.5468107461929321
VBGYHNXBLKXTPC-GXDHUFHOSA-N,VBGYHNXBLKXTPC,Cc1ccc(/C=N/NC(=S)N2CCOCC2)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
VBMAOANNQDDIRB-UHFFFAOYSA-N,VBMAOANNQDDIRB,CSc1ccccc1NC(=O)c1onc(C)c1Cl,geom_drugs,True,batch5,0.5341983437538147,0.0,0.0,0.0
VBRKQISDMGDNLR-UHFFFAOYSA-N,VBRKQISDMGDNLR,Cc1cnc(NS(=O)(=O)c2ccccc2)c(Br)c1,geom_drugs,True,batch5,0.8487329483032227,0.0,0.0,0.6876881718635559
VBWIYMDGYOGPQH-UHFFFAOYSA-N,VBWIYMDGYOGPQH,Cc1ccc(-c2nnc(N3CCCCCC3)c3ccccc23)cc1,geom_drugs,True,batch5,0.94516521692276,0.0054165665060281,0.0719214156270027,0.2076660394668579
VCIQGLKXHHUOOL-UHFFFAOYSA-N,VCIQGLKXHHUOOL,CSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1,geom_drugs,True,batch5,1.0,0.0,0.0,0.1356338858604431
VCUKLJBJDJFZGO-UHFFFAOYSA-N,VCUKLJBJDJFZGO,COc1ccccc1CNc1ccc2c(c1)CCC2,geom_drugs,True,batch5,1.0,0.0,0.0,0.1395098119974136
VDTQABLLNHGJNR-UHFFFAOYSA-N,VDTQABLLNHGJNR,O=S(=O)(NCCc1ccccc1)c1cccs1,geom_drugs,True,batch5,0.9711086750030518,0.0,0.0,0.3036263585090637
VEABBDUXRVQIQY-UHFFFAOYSA-N,VEABBDUXRVQIQY,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1O,geom_drugs,True,batch5,0.3688087165355682,0.0,0.0,0.602117121219635
VEDFQDDNPDHDKB-UHFFFAOYSA-N,VEDFQDDNPDHDKB,CC(=O)Nc1ccccc1NC(=O)c1ccccc1,geom_drugs,True,batch5,0.6460495591163635,0.0,0.0,0.2808904945850372
VEIHHZQTKYXNQG-UHFFFAOYSA-N,VEIHHZQTKYXNQG,CCc1ccccc1NC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,1.0,0.0209750365465879,0.0433505624532699,0.0
VELZFQMCEACGTF-UHFFFAOYSA-N,VELZFQMCEACGTF,COc1ccc(CC(CN)c2ccccc2)cc1,geom_drugs,True,batch5,1.0,0.0213421620428562,0.1591036468744278,0.0
VEOMAYPGEUGWOU-UHFFFAOYSA-N,VEOMAYPGEUGWOU,O=C(Nc1ccccc1)N1CCCCC1c1cccnc1,geom_drugs,True,batch5,0.9192217588424684,0.0206114426255226,0.0427040681242942,0.0
VEQKLSXZXQMPRN-UHFFFAOYSA-N,VEQKLSXZXQMPRN,CCOC(=O)N1CCN(Cc2cccs2)CC1,geom_drugs,True,batch5,0.927359104156494,0.0809151530265808,0.081134907901287,0.5299642086029053
VERNONMBMAGKQP-UHFFFAOYSA-N,VERNONMBMAGKQP,COc1ccc(NC(=O)c2cc(C)no2)cc1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.2179921865463256
VFGNSHWYRVEBBV-UHFFFAOYSA-N,VFGNSHWYRVEBBV,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C,geom_drugs,True,batch5,0.9970521926879884,0.1395943164825439,0.1403471678495407,0.5950197577476501
VFJZHAMAJONNBG-UHFFFAOYSA-N,VFJZHAMAJONNBG,CC(NC(=O)c1csc2ccccc12)C1CCCO1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2455355525016784
VFMZRUNGMPHSRF-UHFFFAOYSA-N,VFMZRUNGMPHSRF,O=C(COc1ccc2ccccc2c1)NC1CC1,geom_drugs,True,batch5,1.0,0.0,0.0,0.2851493954658508
VFNBJZDUYCFFLY-CMDGGOBGSA-N,VFNBJZDUYCFFLY,CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,0.94516521692276,0.0,0.0,0.2833339869976043
VFPYFCBYQRAYFS-RMKNXTFCSA-N,VFPYFCBYQRAYFS,O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch5,0.7716982960700989,0.0,0.0,0.189444363117218
VFTASNNRFPYDCQ-UHFFFAOYSA-N,VFTASNNRFPYDCQ,Cc1ccc(NC(=O)Cn2nc(C)cc2C)cc1,geom_drugs,True,batch5,0.9232904314994812,0.0,0.0,0.3961421847343445
VFTQGLHBUUJIRA-UHFFFAOYSA-O,VFTQGLHBUUJIRA,COc1cccc(OC)c1C(=O)N1CC[NH2+]CC1,geom_drugs,True,batch5,1.0,0.1526184529066085,0.1527041345834732,0.3801637291908264
VFVGNSWEEQRLRP-UHFFFAOYSA-N,VFVGNSWEEQRLRP,Cc1occc1C(=O)NCCc1cccc(Cl)c1,geom_drugs,True,batch5,0.9970521926879884,0.0,0.0,0.0
VGEJYLKQZLDVSY-UHFFFAOYSA-O,VGEJYLKQZLDVSY,COc1ccccc1OCC#CC[NH+]1CCCC1,geom_drugs,True,batch5,1.0,0.0502232946455478,0.1375636011362075,0.0
VGFPYDAFDSFDFC-UHFFFAOYSA-N,VGFPYDAFDSFDFC,O=S(=O)(Nc1ncccn1)c1ccc(Cl)cc1,geom_drugs,True,batch5,0.47258260846138,0.0,0.0,0.632375955581665
VGIZOWKLYOGKOD-UHFFFAOYSA-N,VGIZOWKLYOGKOD,O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccc(F)cc1F,geom_drugs,True,batch5,0.7457547783851624,0.0,0.0,0.0980008542537689
VGTLRNPQZKPXHY-UHFFFAOYSA-N,VGTLRNPQZKPXHY,Clc1ccc(-c2c[n+](Cc3ccc(Br)cc3)c3n2CCCCC3)cc1,geom_drugs,True,batch5,1.0,0.0,0.0,0.365597516298294
VGYPKWOTGLVTCY-UHFFFAOYSA-N,VGYPKWOTGLVTCY,CSc1ccccc1C(=O)NCc1ccccc1C,geom_drugs,True,batch5,1.0,0.0,0.0,0.3788421154022217
VGYSLCUCVSTQSD-UHFFFAOYSA-N,VGYSLCUCVSTQSD,COC(=O)CCc1nc2ccccc2[nH]c1=O,geom_drugs,True,batch5,0.9929835200309752,0.0209350138902664,0.0458212420344352,0.7376195192337036
VHEUCKHHJUKLKQ-UHFFFAOYSA-N,VHEUCKHHJUKLKQ,CCCCCn1c(=S)[nH]c2ncccc2c1=O,geom_drugs,True,batch5,0.949233889579773,0.0,0.0,0.3678990006446838
VHGCDTVCOLNTBX-QGZVFWFLSA-O,VHGCDTVCOLNTBX,C[NH2+]CC[C@@H](Oc1ccccc1C)c1ccccc1,geom_drugs,True,batch5,1.0,0.011073256842792,0.1448445171117782,0.2768092751502991
VHGCDTVCOLNTBX-UHFFFAOYSA-O,VHGCDTVCOLNTBX,C[NH2+]CCC(Oc1ccccc1C)c1ccccc1,geom_drugs,True,batch5,1.0,0.0426083616912364,0.136811301112175,0.3340170085430145
VHLNMRCAXRWHOK-DEDYPNTBSA-N,VHLNMRCAXRWHOK,CC12CCC3C(CCC4C/C(=N/O)CCC43C)C1CCC2O,geom_drugs,True,batch5,1.0,0.0009708608849905,0.1162835583090782,0.4825554192066192
VHSYKNQRCQZRPJ-UHFFFAOYSA-N,VHSYKNQRCQZRPJ,Cc1cccc(CC(=O)NC2CCCCCC2)c1,geom_drugs,True,batch5,1.0,0.0,0.0,0.0
VHUBZFLMNOXBJF-UHFFFAOYSA-N,VHUBZFLMNOXBJF,COc1cc(N)ccc1NC(=O)c1cccs1,geom_drugs,True,batch5,0.8195165395736694,0.0,0.0,0.2959528565406799
VIDYVRMUWBNYCT-UHFFFAOYSA-N,VIDYVRMUWBNYCT,NC(=S)NN=C(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,0.8932783007621765,0.0,0.0,0.2827301919460296
VIRJJLWLDNHMPB-UHFFFAOYSA-N,VIRJJLWLDNHMPB,Cc1[nH]nc2c1C(c1cccs1)C(C#N)=C(N)O2,geom_drugs,True,batch5,0.5463443398475647,0.0,0.0,0.8740156888961792
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VJAVIGCLFFDMRS-UHFFFAOYSA-N,VJAVIGCLFFDMRS,Cc1ccc(NC(=O)CC(C)N2CCCC2)cc1,geom_drugs,True,batch5,1.0,0.1082970425486564,0.1149415597319603,0.5656313300132751
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AOIIVEKHPUBMTG-UHFFFAOYSA-N,AOIIVEKHPUBMTG,CC(NC(=O)Cc1cccs1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
AOLCPXRGICDDCR-UHFFFAOYSA-N,AOLCPXRGICDDCR,COc1ccc2c(c1)OC(O)(C(F)(F)C(F)F)CC2=O,geom_drugs,True,batch4,1.0,0.0041699628345668,0.0091996360570192,0.0
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AOUWTGIEFIEWFQ-UHFFFAOYSA-O,AOUWTGIEFIEWFQ,CCC1C(c2ccccc2)[NH+](C)C(c2ccccc2)CC1(O)c1ccccc1,geom_drugs,True,batch4,0.8973469734191895,0.0770437121391296,0.0785315558314323,0.6233915090560913
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APEDWHXZTRUYGM-UHFFFAOYSA-N,APEDWHXZTRUYGM,O=C1c2cccnc2Nc2ccccc2N1CCCF,geom_drugs,True,batch4,0.5751404166221619,0.0,0.0,0.275088906288147
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ARFQENICZOGKLP-UHFFFAOYSA-N,ARFQENICZOGKLP,O=C(NN=C1CCCC1)c1cc(Br)ccc1O,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
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ARODBLBARKWDRC-UHFFFAOYSA-N,ARODBLBARKWDRC,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1F,geom_drugs,True,batch4,0.6955043077468872,0.0,0.0,0.4146984815597534
ASHRQSXKUANWOC-UHFFFAOYSA-N,ASHRQSXKUANWOC,S=C(Nc1ccc(Cl)cc1)NC1CCCCC1,geom_drugs,True,batch4,0.8017104268074036,0.0,0.0,0.189555138349533
ASNIVCLBBSXZDX-UHFFFAOYSA-N,ASNIVCLBBSXZDX,Cc1cc(C)cc(NS(=O)(=O)c2ccc(F)cc2)c1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.3464250862598419
ASODCVVTIYBPJW-UHFFFAOYSA-O,ASODCVVTIYBPJW,CN=C1c2c(-c3ccccc3)c3cc(OC)ccc3n2CC[NH+]1C,geom_drugs,True,batch4,0.8454599976539612,0.0043386630713939,0.1481741368770599,0.3995967805385589
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BHARQVCTAPCBLI-UHFFFAOYSA-N,BHARQVCTAPCBLI,CS(=O)(=O)N1CCN(c2ccccc2F)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2552687525749206
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BPEFWNYEMRLDEX-UHFFFAOYSA-N,BPEFWNYEMRLDEX,CC(C)(C)c1csc(NC(=O)c2cccs2)n1,geom_drugs,True,batch4,0.6679243445396423,0.0,0.0,0.0
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BWFJUJNDYYZWQU-NXVVXOECSA-N,BWFJUJNDYYZWQU,CN(C)c1ccc(/C(=N\O)c2ccccc2)cc1,geom_drugs,True,batch4,0.9192217588424684,0.0215356666594743,0.1810099333524704,0.0
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BWPIARFWQZKAIA-UHFFFAOYSA-O,BWPIARFWQZKAIA,C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch4,0.8495286703109741,0.1234608739614486,0.1267729103565216,0.6405844688415527
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CBCLIHJNAKLTOA-UHFFFAOYSA-N,CBCLIHJNAKLTOA,CNC(=O)c1ccc(-c2ccc(OC)cc2)s1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6620677709579468
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CCDQWKGFAZYRLI-UHFFFAOYSA-N,CCDQWKGFAZYRLI,Cc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)CCl,geom_drugs,True,batch4,1.0,0.0,0.0,0.440676599740982
CCERKVUKEIGSPP-UHFFFAOYSA-N,CCERKVUKEIGSPP,CCCn1cc2c3c(cccc31)C1CC(C)CN(C)C1C2,geom_drugs,True,batch4,0.7238799929618835,0.0007331999368034,0.1259191185235977,0.565091609954834
CCFPTESXTWVKDO-UHFFFAOYSA-N,CCFPTESXTWVKDO,O=S(=O)(c1ccccc1)N1CCN2CCCC2C1,geom_drugs,True,batch4,1.0,0.1098693460226059,0.1238913014531135,0.9097658395767212
CCGJOMGWGAAKFE-UHFFFAOYSA-N,CCGJOMGWGAAKFE,CCN1CCN(C(=S)c2ccc(O)cc2)CC1,geom_drugs,True,batch4,0.6201061010360718,0.0,0.0,0.0
CCGUFCDCFKJZIC-UHFFFAOYSA-N,CCGUFCDCFKJZIC,Cc1ccccc1NC(=O)c1csc2c1CCCC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
CCKVKDWMBPBQII-UHFFFAOYSA-N,CCKVKDWMBPBQII,COC1CCCCC1Nc1ccc(C)c(C)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.8108155727386475
CCOXHNGTYCBMOG-UHFFFAOYSA-N,CCOXHNGTYCBMOG,O=C(Nc1cccc2c1CCCC2)c1ccccc1Br,geom_drugs,True,batch4,0.9484381675720216,0.0,0.0,0.3501748740673065
CCPFTNOMVTWKGW-UHFFFAOYSA-N,CCPFTNOMVTWKGW,CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)CC2C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
CCPOCBAXQTWAJV-UHFFFAOYSA-N,CCPOCBAXQTWAJV,Cc1cccc(NC2=CC(=O)CC(C)(C)C2)c1C,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.8006253838539124
CCROLCXCZVRRLJ-UHFFFAOYSA-N,CCROLCXCZVRRLJ,COc1cccc(N2CCc3c(C)nc4ccc(Cl)cc4c32)c1,geom_drugs,True,batch4,0.9232904314994812,1.0120606930286158e-05,0.1561293452978134,0.0
CCTIAMURGIXPRT-UHFFFAOYSA-N,CCTIAMURGIXPRT,Cc1cc(Cl)ccc1NC(=S)NCc1cccs1,geom_drugs,True,batch4,1.0,0.0,0.0,0.9100571274757384
CDJXMBZQPMGPNN-UHFFFAOYSA-N,CDJXMBZQPMGPNN,Cc1nnc(N2CCc3ccccc3C2)[nH]c1=O,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.2152112424373626
CDRQAUBCVZVLOJ-UHFFFAOYSA-N,CDRQAUBCVZVLOJ,O=C(CN1CCCCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch4,1.0,0.0656345561146736,0.1274598389863968,0.9516605734825134
CDSIYUDAPKGJHN-UHFFFAOYSA-N,CDSIYUDAPKGJHN,CC1Cc2ccccc2N1S(=O)(=O)c1cnc[nH]1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.9456509351730348
CDTRHNXTYFNMBG-UHFFFAOYSA-N,CDTRHNXTYFNMBG,Cc1cc2c(cc1C)CSC(c1ccccc1O)SC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.4927189648151397
CDWQWPCILULKQO-UHFFFAOYSA-N,CDWQWPCILULKQO,O=C(NC(=S)N1CCOCC1)c1ccc(F)cc1,geom_drugs,True,batch4,0.6967204213142395,0.0,0.0,0.0
CEQZJOZJNHBYQR-UHFFFAOYSA-N,CEQZJOZJNHBYQR,COc1ccccc1NC(=S)NC(=O)C1CC1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.5025865435600281
CFCGUCORRSEWOX-UHFFFAOYSA-N,CFCGUCORRSEWOX,CCn1ccnc1C(O)c1cccc(OC)c1,geom_drugs,True,batch4,1.0,0.1034997627139091,0.1825205087661743,0.5462396144866943
CFVDATSREJFCFC-UHFFFAOYSA-N,CFVDATSREJFCFC,CC1=CC(C)(C)N2C(=O)C3(NCCc4c3[nH]c3ccccc43)c3cccc1c32,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.6247897744178772
CFWHYNBMCNTBNR-UHFFFAOYSA-N,CFWHYNBMCNTBNR,CC1SCC(NC(=O)c2ccccc2Cl)CS1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
CFXVEXHKXDYTSV-UHFFFAOYSA-N,CFXVEXHKXDYTSV,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1F,geom_drugs,True,batch4,0.9698926210403442,0.0,0.0,0.1232457906007766
CGGYUGWWDDBGSD-UHFFFAOYSA-N,CGGYUGWWDDBGSD,CC(NC(=O)c1ccc(Br)s1)c1ccncc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.2588813006877899
CGHXCBAQQRNWJI-OQLLNIDSSA-N,CGHXCBAQQRNWJI,Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1271854192018509
CGUDJXDALLLTIR-UHFFFAOYSA-N,CGUDJXDALLLTIR,OC1C2CN3CCN(C2)CC1(Cc1ccccc1)C3,geom_drugs,True,batch4,1.0,0.0794668495655059,0.1332651227712631,0.4753296971321106
CHAJWWILXLJMEO-UHFFFAOYSA-O,CHAJWWILXLJMEO,Cc1cccc(C)c1OCC[NH+]1CCOCC1,geom_drugs,True,batch4,1.0,0.0381982810795307,0.0678341463208198,0.3426836133003235
CHNXZKVNWQUJIB-UHFFFAOYSA-N,CHNXZKVNWQUJIB,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,geom_drugs,True,batch4,1.0,0.0,0.0,0.6934812664985657
CIKBLPYUSUJOHB-UHFFFAOYSA-N,CIKBLPYUSUJOHB,COc1cc(O)cc(O)c1C(=O)c1ccccc1,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.1139426082372665
CIKXGJGVGPQGLG-UHFFFAOYSA-N,CIKXGJGVGPQGLG,O=C1NC2(CCCCC2)N=C1c1ccc(Br)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.645719051361084
CIWAQKMRYNKWFA-ZDUSSCGKSA-N,CIWAQKMRYNKWFA,CN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.3601674437522888
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CJRGZCNTIHIPSI-UHFFFAOYSA-N,CJRGZCNTIHIPSI,CC(C)C(C)NCc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,1.0,0.0239590778946876,0.0785612761974334,0.815223217010498
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CKWBWCDZZQQHDJ-UHFFFAOYSA-N,CKWBWCDZZQQHDJ,O=C(NC1CCOc2ccccc21)c1ccccn1,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.5849528908729553
CKXPFLFSWWFUER-UHFFFAOYSA-N,CKXPFLFSWWFUER,CCN=C(Nc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch4,0.9070757627487184,0.0692807286977768,0.1497774720191955,0.0
CLAKDQAHAINKMS-UHFFFAOYSA-N,CLAKDQAHAINKMS,O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccs1,geom_drugs,True,batch4,0.8932783007621765,0.0046273902989923,0.0112675344571471,0.6358247995376587
CLHNRQXLEZLCLM-UHFFFAOYSA-N,CLHNRQXLEZLCLM,Cc1ccc(NC(=O)c2sc(Cl)nc2C)c(C)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2570600211620331
CLIVREAVSUMDBB-UHFFFAOYSA-N,CLIVREAVSUMDBB,O=c1[nH]c(N2CCOCC2)nc2c1CCCC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.8048320412635803
CLNDPGGCZWREBJ-UHFFFAOYSA-N,CLNDPGGCZWREBJ,CN1C(=O)C2(NCCc3c2[nH]c2ccccc32)c2ccccc21,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.5445440411567688
CLRMRWORHCRNLO-UHFFFAOYSA-N,CLRMRWORHCRNLO,Cc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.31842041015625
CLSNBQPWMBPZCI-UHFFFAOYSA-N,CLSNBQPWMBPZCI,Cc1occc1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.430202841758728
CLTINXZUQWHNMS-OCCSQVGLSA-N,CLTINXZUQWHNMS,CC(C)[C@@H]1CC[C@@H](C)c2c(-c3ccccc3)n[nH]c21,geom_drugs,True,batch4,1.0,0.0,0.0,0.2220199406147003
CLXLIXCGTAQAAR-UHFFFAOYSA-N,CLXLIXCGTAQAAR,CC(=O)n1c2ccccc2c2nc(NC(C)C)sc21,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.2488804310560226
CMOACXVWIHSUTG-UHFFFAOYSA-N,CMOACXVWIHSUTG,CCCC12CN3CC(C)(CN(C1)C31CCCCC1)C2=O,geom_drugs,True,batch4,1.0,0.0966951623558998,0.1307538300752639,0.9821094274520874
CMTQNBFLWOSGAE-UHFFFAOYSA-N,CMTQNBFLWOSGAE,O=C(Nc1ccccc1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.3084810078144073
CMVKCWHNXRHYTH-UHFFFAOYSA-N,CMVKCWHNXRHYTH,Cc1cccc(NC(=S)N(C)C2CCCCC2)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.4097966253757477
CNAONHVMWGGOEG-UHFFFAOYSA-N,CNAONHVMWGGOEG,CCC(=O)Nc1nc2c(s1)COc1ccccc1-2,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.4533960223197937
CNMTZVFGLUWLQK-UHFFFAOYSA-N,CNMTZVFGLUWLQK,COc1ccccc1NC(=S)Nc1cccc(F)c1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.0
CNMUPARWXWVKCR-UHFFFAOYSA-N,CNMUPARWXWVKCR,CCOC(=O)N1N=C(C)CC1(O)c1ccccc1,geom_drugs,True,batch4,0.6460495591163635,0.0007498027407564,0.0460564531385898,0.0504904463887214
CNQCYDFYUATPSS-UHFFFAOYSA-N,CNQCYDFYUATPSS,FC(F)(F)c1ccccc1NC(=S)NN1CCOCC1,geom_drugs,True,batch4,1.0,0.0064004142768681,0.0128145981580019,0.0
COBGMWZHJQWVIG-UHFFFAOYSA-N,COBGMWZHJQWVIG,Cc1cc(=O)[nH]c(SCc2cccc(F)c2)n1,geom_drugs,True,batch4,0.9439491033554076,0.0,0.0,0.5775368213653564
COCQLVNIIKFRLT-UHFFFAOYSA-N,COCQLVNIIKFRLT,CCOCCn1c(C(C)C)nc2ccccc21,geom_drugs,True,batch4,0.7457547783851624,0.053447812795639,0.1533926725387573,0.0078363120555877
COKXSNDKACEJIW-UHFFFAOYSA-N,COKXSNDKACEJIW,O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3783084154129028
COMYZHZRXRYZIA-UHFFFAOYSA-N,COMYZHZRXRYZIA,N#Cc1cccc(NC(=O)Cc2ccsc2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.563913881778717
CPZBLNMUGSZIPR-NVXWUHKLSA-N,Palonosetron,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,labeled,True,batch0|batch4,1.0,0.0674630478024482,0.1511522680521011,0.1827219426631927
CPZBLNMUGSZIPR-NVXWUHKLSA-O,CPZBLNMUGSZIPR,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1C[NH+]2CCC1CC2,geom_drugs,True,batch4,1.0,0.0674630478024482,0.1511522680521011,0.1827219426631927
CQEFRFAXHZIKSM-UHFFFAOYSA-N,CQEFRFAXHZIKSM,Cc1cc(S(=O)(=O)Nc2cccnc2)c(C)s1,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.5575729608535767
CQGCYHNZIMMTOE-UHFFFAOYSA-N,CQGCYHNZIMMTOE,COc1ccc(Cl)cc1NC(=O)c1ccccc1C,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.0
CQHCUXZHQLYMIS-UHFFFAOYSA-N,CQHCUXZHQLYMIS,CC(=O)Nc1c(C(N)=O)oc2ccc(Cl)cc12,geom_drugs,True,batch4,0.8292453289031982,0.0,0.0,0.3265502750873565
CQJWDBBIQCWNAE-UHFFFAOYSA-N,CQJWDBBIQCWNAE,Cc1cc(O)cc(=O)n1CCc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7924998998641968
CQKKZWHROYCHKQ-UHFFFAOYSA-N,CQKKZWHROYCHKQ,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.2547267973423004
CQVPOLONZNPXLT-UHFFFAOYSA-O,CQVPOLONZNPXLT,CC(C)(C)C(=O)CN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch4,0.9014156460762024,0.011325042694807,0.0502663925290107,0.3452568352222442
CQWWLWGATIFQLU-UHFFFAOYSA-N,CQWWLWGATIFQLU,O=C(COc1ccccc1)NC1CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
CQXFPCOFPGWZQN-RVDMUPIBSA-O,CQXFPCOFPGWZQN,C[NH+]1CCN(/N=C/c2ccc(C#N)cc2)CC1,geom_drugs,True,batch4,1.0,0.0058985771611332,0.1364244073629379,0.191865786910057
CRLOVVXMPXCXPM-UHFFFAOYSA-N,CRLOVVXMPXCXPM,Cc1ccc(Sc2ncccc2C(=O)O)cc1C,geom_drugs,True,batch4,1.0,0.0551293976604938,0.1784019023180008,0.2331807762384414
CRRDAXPCCFEKBN-UHFFFAOYSA-N,CRRDAXPCCFEKBN,Cc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1,geom_drugs,True,batch4,0.598231315612793,0.0,0.0,0.4194120466709137
CSKDEYBAIURZHO-UHFFFAOYSA-N,CSKDEYBAIURZHO,Cc1cc(C)nc(NC(=O)c2ccc(Cl)s2)n1,geom_drugs,True,batch4,0.8033018708229065,0.0,0.0,0.4914141893386841
CSPAZJUKGODKGZ-UHFFFAOYSA-N,CSPAZJUKGODKGZ,O=C1C2=C(c3ccccc31)[N+](=O)C1CCCCC1N2[O-],geom_drugs,True,batch4,0.7757669687271118,0.0,0.0,0.8396340608596802
CSYTVYBQCGFZNX-UHFFFAOYSA-N,CSYTVYBQCGFZNX,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
CSZWRNMHVJCAFH-UHFFFAOYSA-N,CSZWRNMHVJCAFH,Cc1ccc(CC(=O)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
CTANMUUMVKQBQS-UHFFFAOYSA-N,CTANMUUMVKQBQS,COc1ccc2ccccc2c1CN1CCSCC1,geom_drugs,True,batch4,1.0,0.050596959888935,0.0997703298926353,0.6035246849060059
CTDQVJAFVUQAAQ-UHFFFAOYSA-N,CTDQVJAFVUQAAQ,Nc1nc(Oc2ccc(F)cc2)c(Br)c(=O)[nH]1,geom_drugs,True,batch4,0.7445386648178101,0.0,0.0,0.1435727477073669
CTEPPQNTKSEGLH-UHFFFAOYSA-N,CTEPPQNTKSEGLH,O=C1CSC(c2ccccc2F)N1c1cc(Cl)ccc1O,geom_drugs,True,batch4,0.6707769632339478,0.0,0.0,0.0566412396728992
CTHMZUGHOXRSPZ-UHFFFAOYSA-N,CTHMZUGHOXRSPZ,CCCc1nc2c(C)cc(C)cc2c(N)c1CC,geom_drugs,True,batch4,1.0,0.034060426056385,0.112408347427845,0.0
CTIQYFQLZBZERY-FMIVXFBMSA-N,CTIQYFQLZBZERY,O=C1/C(=C\c2ccco2)NC(=S)N1c1ccccc1,geom_drugs,True,batch4,0.86733478307724,0.0,0.0,0.0
CTOBLBRFEVYPRN-AUWJEWJLSA-N,CTOBLBRFEVYPRN,O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(O)ccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.0850299447774887
CTPSGYUINMSEMA-UHFFFAOYSA-N,CTPSGYUINMSEMA,CCn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1,geom_drugs,True,batch4,0.8413913249969482,0.0,0.0,0.0
CTROEHUSTJNDRF-UHFFFAOYSA-N,CTROEHUSTJNDRF,COc1ccc(Cl)cc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,0.9232904314994812,0.0,0.0,0.644620418548584
CTVYYGDKDNYJPO-UHFFFAOYSA-N,CTVYYGDKDNYJPO,O=C(NCc1ccccc1)c1cncc(Br)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2767220735549927
CTXDYDXAQWIFEN-UHFFFAOYSA-N,CTXDYDXAQWIFEN,CCOC(=O)CC1Sc2ccccc2NC1=S,geom_drugs,True,batch4,0.8714034557342529,0.0357680805027484,0.0429102778434753,0.8911381959915161
CUWRVMRVZLSKPG-UHFFFAOYSA-N,CUWRVMRVZLSKPG,Cc1cc(C)cc(C(=O)NN2CCOCC2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4282703399658203
CUXJHQSDEDMQMM-FLIBITNWSA-N,CUXJHQSDEDMQMM,Cc1cccc2c1NC(=O)/C2=C\C(=O)c1cccs1,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.2503491938114166
CVAHNUYIYPSUSQ-UHFFFAOYSA-N,CVAHNUYIYPSUSQ,CN1CCN(c2nc(-c3ccc(Cl)s3)cs2)CC1,geom_drugs,True,batch4,1.0,0.0229571275413036,0.1335992664098739,0.0850121453404426
CVCZMJLTDUIGIY-LHHJGKSTSA-N,CVCZMJLTDUIGIY,Nc1nnnn1/N=C/c1ccccc1C(F)(F)F,geom_drugs,True,batch4,0.9455856084823608,0.0055841570720076,0.0112792141735553,0.0
CVRUWZCPJBCYJD-UHFFFAOYSA-N,CVRUWZCPJBCYJD,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Cl,geom_drugs,True,batch4,0.9674603939056396,0.0014476832002401,0.012393002398312,0.1909869313240051
CVVGRNCBKTYVCX-UHFFFAOYSA-N,CVVGRNCBKTYVCX,CCc1nc2ccccc2n1CC(C)C(=O)O,geom_drugs,True,batch4,0.7457547783851624,0.0280591119080781,0.1789575219154358,0.0540216751396656
CWEVSSWMZSWAGB-UHFFFAOYSA-N,CWEVSSWMZSWAGB,Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2,geom_drugs,True,batch4,0.9711086750030518,0.0215523205697536,0.0465376190841198,0.3648543357849121
CWGHZIOJFVTEPN-UHFFFAOYSA-N,CWGHZIOJFVTEPN,CC1(C)NC(C(=O)O)Cc2c1[nH]c1ccccc21,geom_drugs,True,batch4,0.8932783007621765,0.0181357823312282,0.1303536295890808,0.3955196142196655
CWKHEECCFSLXIJ-UHFFFAOYSA-N,CWKHEECCFSLXIJ,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccco1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3409745693206787
CWLVAWNDMFRWPI-UHFFFAOYSA-N,CWLVAWNDMFRWPI,Cc1ccc(CNC(=O)Cc2cccs2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2777515947818756
CWPWTXZTZCRWLW-UHFFFAOYSA-N,CWPWTXZTZCRWLW,N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O,geom_drugs,True,batch4,0.8714034557342529,0.0182495433837175,0.0442123524844646,0.2617208063602447
CXGQEIVOZAKTFV-UHFFFAOYSA-N,CXGQEIVOZAKTFV,COCCCNC(=O)c1ccccc1C(F)(F)F,geom_drugs,True,batch4,1.0,0.0049190274439752,0.0104315290227532,0.6274468302726746
CXLPURQHRMBSJU-UHFFFAOYSA-N,CXLPURQHRMBSJU,CCc1ccccc1NC(=O)c1snnc1C,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.629057765007019
CXLYVTYJFJIAGZ-UHFFFAOYSA-N,CXLYVTYJFJIAGZ,Nc1nc2n(n1)C1(CCCCC1)C1=C(CCCC1)N2,geom_drugs,True,batch4,0.4206956624984741,0.0,0.0,0.4274215400218963
CXOFVDLJLONNDW-UHFFFAOYSA-M,CXOFVDLJLONNDW,O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1,geom_drugs,True,batch4,0.7198113203048706,0.028723707422614,0.043979924172163,0.6571349501609802
CXOKVBPWTHFGTN-XFXZXTDPSA-N,CXOKVBPWTHFGTN,O=C1Oc2ccccc2C(=O)/C1=C/c1ccccc1O,geom_drugs,True,batch4,1.0,0.0227964185178279,0.0495304353535175,0.0
CYBCSVDRVUWPDN-UHFFFAOYSA-N,CYBCSVDRVUWPDN,CC(Cc1cccs1)NC(=S)Nc1ccccc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.4665213227272033
CYDLESGWRDBHSX-UHFFFAOYSA-N,CYDLESGWRDBHSX,CCOC(=O)c1ccccc1-c1csc(N)n1,geom_drugs,True,batch4,0.4944573938846588,0.0112311262637376,0.0468283668160438,0.3715386986732483
CYKGISYTZNRFSN-UHFFFAOYSA-N,CYKGISYTZNRFSN,Cc1cccc(N2C(=O)NC3(CCCCC3)C2=O)c1,geom_drugs,True,batch4,1.0,0.0153908869251608,0.0432794913649559,0.1559483259916305
CYLLDWQGYSJIGX-UHFFFAOYSA-N,CYLLDWQGYSJIGX,Cc1n[nH]c(=O)n1-c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch4,0.8454599976539612,0.0211939103901386,0.0451353602111339,0.0
CYMAWWCMMZZOTB-GSZDYRQJSA-N,CYMAWWCMMZZOTB,C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12,geom_drugs,True,batch4,1.0,0.0167885906994342,0.0452105812728405,0.0
CYTQQUGZUBYSRU-UHFFFAOYSA-N,CYTQQUGZUBYSRU,O=C(C1CC1)N1CCN=C1SCc1ccc(F)cc1,geom_drugs,True,batch4,0.8701874017715454,0.0178580097854137,0.0912809744477272,0.2670429050922394
CYXAYBJLXBBWIO-UHFFFAOYSA-N,CYXAYBJLXBBWIO,CN(C)c1ccc(CN2CCCCCC2)cc1,geom_drugs,True,batch4,1.0,0.0357687622308731,0.1344042420387268,0.0
CYXKNKQEMFBLER-GOSISDBHSA-N,CYXKNKQEMFBLER,C1CCC(C(C[C@H]2CCCCN2)C2CCCCC2)CC1,geom_drugs,True,batch4,1.0,0.0994493067264556,0.1205299571156501,0.6611350774765015
CZQVBBCSDDSTAD-UHFFFAOYSA-N,CZQVBBCSDDSTAD,CN1CCN(c2c(C#N)c(C(F)(F)F)nn2C)CC1,geom_drugs,True,batch4,0.6683447360992432,0.0274222735315561,0.0663768649101257,0.2867799997329712
CZRFSOMAFPCTTN-UHFFFAOYSA-N,CZRFSOMAFPCTTN,COc1ccccc1C(=O)Nc1cc(C)on1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.3149131238460541
CZSFPTANAZZXEB-UHFFFAOYSA-N,CZSFPTANAZZXEB,CC1CCN(C(=O)NC(=O)c2ccccc2)CC1,geom_drugs,True,batch4,1.0,0.0217516887933015,0.0436208173632621,0.0
CZTDPUIVOZIKRS-UHFFFAOYSA-N,CZTDPUIVOZIKRS,CC1CCCCC1NC(=O)c1cncc(Br)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
CZZVPGOHILHUBR-UHFFFAOYSA-N,CZZVPGOHILHUBR,COc1ccc(C23CC2CCN3c2cccnc2)cc1,geom_drugs,True,batch4,1.0,0.016960734501481,0.1739953011274337,0.3889196813106537
DAIWBMZPSVQRCH-UHFFFAOYSA-O,DAIWBMZPSVQRCH,O=C(OC1C[NH+]2CCC1CC2)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch4,1.0,0.0357197150588035,0.0902790948748588,0.0
DALYBRNSQPNGKD-UHFFFAOYSA-N,DALYBRNSQPNGKD,CC(=O)NC(=S)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch4,0.8754721879959106,0.0,0.0,0.4198909401893616
DAXQBJCXVSCYTA-UHFFFAOYSA-N,DAXQBJCXVSCYTA,COc1ccc(C2=NCCn3cccc32)c(OC)c1,geom_drugs,True,batch4,0.8454599976539612,0.1510516107082367,0.1515375226736068,0.7340894937515259
DBIHAOPELCQPAM-UHFFFAOYSA-N,DBIHAOPELCQPAM,Cc1ccc2c(c1)N(C(=O)NC1CCCCC1)C(C)(C)CC2C,geom_drugs,True,batch4,0.8535974025726318,0.0288219880312681,0.037774734199047,0.3225939273834228
DCGQQIIOAKCWOK-UHFFFAOYSA-N,DCGQQIIOAKCWOK,NNC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2,geom_drugs,True,batch4,0.468513935804367,0.0,0.0,0.7205044627189636
DCKIJAVARVFYFG-UHFFFAOYSA-N,DCKIJAVARVFYFG,O=C(Nc1ccccc1OC(F)F)c1ccc(Br)o1,geom_drugs,True,batch4,1.0,0.0058219409547746,0.0077098850160837,0.4142217338085174
DDBREPKUVSBGFI-UHFFFAOYSA-N,DDBREPKUVSBGFI,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.3572373390197754
DDLOLBBTFATEHH-UHFFFAOYSA-N,DDLOLBBTFATEHH,Cc1ccc2c(c1)c(C1=NC(=S)NC1=O)c(O)n2C,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.6735126972198486
DDNCQMVWWZOMLN-IRLDBZIGSA-N,DDNCQMVWWZOMLN,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,geom_drugs,True,batch4,0.5463443398475647,0.000177784168045,0.073666401207447,0.0899018794298172
DDNRJKJHZMTOHY-UHFFFAOYSA-N,DDNRJKJHZMTOHY,COc1ccc(CN2CCCCCC2)cc1Br,geom_drugs,True,batch4,1.0,0.0910217612981796,0.1154744103550911,0.5077304244041443
DDNTYJQUXYLCFF-MDWZMJQESA-N,DDNTYJQUXYLCFF,CC(=O)N/N=C(\C)C1COc2ccccc2O1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.2073739320039749
DDRFQBUPPZHABX-UHFFFAOYSA-O,DDRFQBUPPZHABX,CC(C)(C)[NH2+]Cc1ccccc1OCc1cccs1,geom_drugs,True,batch4,1.0,0.0310586374253034,0.1314130425453186,0.3700012564659118
DDSOXQVCKMHZQL-UHFFFAOYSA-N,DDSOXQVCKMHZQL,S=C(Nc1cccc(Cl)c1)NC1CCCCC1,geom_drugs,True,batch4,0.9014156460762024,0.0,0.0,0.4523122012615204
DDUCZHXFLYSHNS-UHFFFAOYSA-N,DDUCZHXFLYSHNS,C=CCNC(=S)N(CC)c1cccc2ccccc12,geom_drugs,True,batch4,0.7238799929618835,0.0,0.0,0.0
DDUKRNBJVBLLQM-UHFFFAOYSA-N,DDUKRNBJVBLLQM,O=C(NC1=NCCS1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch4,1.0,0.0,0.0,0.2580427825450897
DECPXWOQZCMYMS-UHFFFAOYSA-O,DECPXWOQZCMYMS,C[NH+](C)Cc1cccc(Sc2ccc(Cl)cc2)c1,geom_drugs,True,batch4,1.0,0.1046214327216148,0.1502445489168167,0.536435067653656
DENIZCQWEVMAQS-UHFFFAOYSA-N,DENIZCQWEVMAQS,Cc1ccc(NC(=O)Nc2ccccc2)c(Br)c1,geom_drugs,True,batch4,1.0,0.0205587856471538,0.0432569533586502,0.6522101759910583
DEOVGLTZRKVEKH-UHFFFAOYSA-N,DEOVGLTZRKVEKH,CCc1cccc(C)c1NC(=O)Cc1ccsc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DEPUUJOMVMGWCA-UHFFFAOYSA-N,DEPUUJOMVMGWCA,Cc1ccc(CC(=O)NC2CCSC2=O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3960918188095093
DEQZTKGFXNUBJL-UHFFFAOYSA-N,DEQZTKGFXNUBJL,c1ccc2sc(SNC3CCCCC3)nc2c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5315297842025757
DETUOSNESIDUDE-CMDGGOBGSA-N,DETUOSNESIDUDE,O=C(/C=C/c1cccs1)NCc1ccccc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.6213487386703491
DFDAIVPFRALWTM-VOTSOKGWSA-N,DFDAIVPFRALWTM,Cc1ccc(/C=C/C(=O)Nc2cccnc2)o1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.208998829126358
DFHDOCAKFAMCND-UHFFFAOYSA-N,DFHDOCAKFAMCND,CC(Cc1cccs1)NC(=O)c1cccc(Cl)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DFINPYZFMGDNEW-RIYZIHGNSA-N,DFINPYZFMGDNEW,Cc1cccc(C(=O)N/N=C/c2ccoc2)c1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.0
DFMPXHLIKGVPRC-UHFFFAOYSA-N,DFMPXHLIKGVPRC,O=C(NCc1ccccc1)Oc1cccc(Cl)c1,geom_drugs,True,batch4,0.9670400023460388,0.0203495100140571,0.0452968925237655,0.0
DGLKJFBTPQRYSX-UHFFFAOYSA-N,DGLKJFBTPQRYSX,Cc1cccc(NC(=S)Nn2cnnc2)c1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.5201130509376526
DGUOJACXCFKMRT-UHFFFAOYSA-N,DGUOJACXCFKMRT,CSc1ccc(C(=O)C2CCCN(C)C2)cc1,geom_drugs,True,batch4,1.0,0.0314024537801742,0.1182373985648155,0.0
DGYBUEOKDOQJOJ-AUWJEWJLSA-N,DGYBUEOKDOQJOJ,O=C(N/N=C\c1cccnc1)c1ccc(Cl)s1,geom_drugs,True,batch4,0.58201664686203,0.0,0.0,0.6394981741905212
DHDKUEHKQOOXKD-DHDCSXOGSA-N,DHDKUEHKQOOXKD,N#C/C(=N/O)c1nc(-c2ccc(F)cc2)cs1,geom_drugs,True,batch4,0.8442438840866089,0.1180142685770988,0.1464473605155944,0.947941243648529
DHIQZSISNAEKKJ-UHFFFAOYSA-N,DHIQZSISNAEKKJ,Cc1ccc2[nH]c(=O)cc(C(=O)OC(C)C)c2c1,geom_drugs,True,batch4,1.0,0.0192077122628688,0.0471080057322979,0.0988532081246376
DHJVUYGFVUBFEN-UHFFFAOYSA-N,DHJVUYGFVUBFEN,O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)s1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3480681777000427
DHMHSNRXDUOZCP-UHFFFAOYSA-N,DHMHSNRXDUOZCP,Cc1ccc(NC(=O)c2sc(C)nc2C)c(C)c1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.6694066524505615
DHSGOTDTFFATSV-UHFFFAOYSA-N,DHSGOTDTFFATSV,O=C1CN(C(=O)c2cnccn2)c2ccccc2N1,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.6183192133903503
DHSQDCPQISJTNZ-UHFFFAOYSA-O,DHSQDCPQISJTNZ,O=C1CN=C([NH2+]c2ccccc2)N1Cc1cccs1,geom_drugs,True,batch4,0.7935730814933777,0.0344486311078071,0.0463131815195083,0.4349796175956726
DHXHBTASCMMTSD-XQRVVYSFSA-N,DHXHBTASCMMTSD,CN1C(=O)/C(=C\c2ccc(Br)s2)C(=O)NC1=S,geom_drugs,True,batch4,0.7230842709541321,0.0,0.0,0.2689605951309204
DIBJGOCHXJJHIV-KKXDTOCCSA-N,DIBJGOCHXJJHIV,CC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DIQQTQFOIIOKAB-UHFFFAOYSA-N,DIQQTQFOIIOKAB,Cc1cccc(NC(=S)NC2CC3C=CC2C3)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.0
DITCHXSBVQFUCR-UHFFFAOYSA-N,DITCHXSBVQFUCR,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1Cl,geom_drugs,True,batch4,0.8811323046684265,0.030956570059061,0.0716493353247642,0.3210767209529876
DIVFJWGKUCNZLC-UHFFFAOYSA-N,DIVFJWGKUCNZLC,O=C(Nc1ccc2c(c1)OCO2)C1CCCCC1,geom_drugs,True,batch4,0.9751774072647096,0.0,0.0,0.0105112213641405
DIXZWKCCXZNUGS-UHFFFAOYSA-N,DIXZWKCCXZNUGS,O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch4,0.7692810893058777,0.0,0.0,0.0
DJJVQCGLMLNPSW-UHFFFAOYSA-O,DJJVQCGLMLNPSW,CC1C(=O)C(C)C(c2ccco2)[NH2+]C1c1ccco1,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.8159549832344055
DJMPDRJQNKEUOU-UHFFFAOYSA-N,DJMPDRJQNKEUOU,CC(=O)Nc1sc2c(c1CN1CCCC1)CCCC2,geom_drugs,True,batch4,1.0,0.0436995662748813,0.1549291163682937,0.0
DJPRWCZFMGHZRR-UHFFFAOYSA-N,DJPRWCZFMGHZRR,O=C(CCNc1cccc(Cl)c1)c1ccco1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.5416063070297241
DJPYRDPSMYZPIH-UHFFFAOYSA-N,DJPYRDPSMYZPIH,Cn1cccc1C(=O)NCc1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DJQMGZNVMINYJS-VQHVLOKHSA-N,DJQMGZNVMINYJS,COc1ccccc1/C=C/CN1CCCCC1,geom_drugs,True,batch4,1.0,0.1265231966972351,0.1293327659368515,0.631884753704071
DKALJSKWAPJDDK-UHFFFAOYSA-O,DKALJSKWAPJDDK,ClCCN1CC[NH+](c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch4,1.0,0.0134396729990839,0.1635517328977584,0.4810627102851867
DKHHYTUZTUVUMX-UHFFFAOYSA-N,DKHHYTUZTUVUMX,CC(C)N(C(=S)NC1CC2CCC1C2)c1ccccc1,geom_drugs,True,batch4,0.9014156460762024,0.0,0.0,0.2755032777786255
DKHUVPFSHILVQW-UHFFFAOYSA-N,DKHUVPFSHILVQW,O=C(CCl)Nc1cccc(Oc2ccccc2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5481961369514465
DKMNDHCKWPIRJA-SDQBBNPISA-N,DKMNDHCKWPIRJA,Cc1cc(C)c(C)c(/C=C(/C#N)C(N)=S)c1C,geom_drugs,True,batch4,0.4944573938846588,0.0,0.0,0.4307586550712585
DKZVHEUAGPYLPQ-UHFFFAOYSA-N,DKZVHEUAGPYLPQ,CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2F)C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DLAYDSAYELTMPY-UHFFFAOYSA-N,DLAYDSAYELTMPY,CNC(=O)c1nnc(Cc2ccc(F)cc2)o1,geom_drugs,True,batch4,0.8932783007621765,0.0450867116451263,0.0476918518543243,0.7062234282493591
DLFIRNWWFGFKSS-LBPRGKRZSA-N,DLFIRNWWFGFKSS,CCN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C,geom_drugs,True,batch4,0.7676295638084412,0.0029605866875499,0.0423652604222297,0.219979241490364
DLQQWFKDWLMZSI-UHFFFAOYSA-N,DLQQWFKDWLMZSI,C#CC[N+]1(CC#Cc2cccc(C)c2)CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.948168396949768
DMBBYVLXSFJJQC-UHFFFAOYSA-N,DMBBYVLXSFJJQC,CN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,geom_drugs,True,batch4,1.0,0.0432199388742446,0.138611301779747,0.0
DMBVSNFWJWWDRT-UHFFFAOYSA-N,DMBVSNFWJWWDRT,O=C(Nc1nc2ccsc2c(=O)s1)C1CCC1,geom_drugs,True,batch4,0.5682191252708435,0.0,0.0,0.3167294561862945
DMFMLMYUVNZCFB-UHFFFAOYSA-N,DMFMLMYUVNZCFB,COc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1,geom_drugs,True,batch4,1.0,0.0432606823742389,0.0449148453772068,0.6735327243804932
DMFZRWNYDMLYHA-UHFFFAOYSA-N,1-Azabicyclo[2.2.2]oct-3-yl phenylacetate,O=C(Cc1ccccc1)OC1CN2CCC1CC2,labeled,True,batch0|batch4,1.0,0.0882864370942115,0.0884767174720764,0.4754946231842041
DMHMBXXFJMWFLE-UHFFFAOYSA-O,DMHMBXXFJMWFLE,Cc1ccccc1C[NH+](C)CCc1ccccn1,geom_drugs,True,batch4,0.949233889579773,0.0585849992930889,0.1305905282497406,0.1975975334644317
DMJXRYSGXCLCFP-UHFFFAOYSA-N,DMJXRYSGXCLCFP,CC(C)(C)NC(=O)C1Cc2ccccc2CN1,geom_drugs,True,batch4,0.927359104156494,0.0177943743765354,0.1504606753587722,0.0
DNAIQSLCBFLKRQ-UHFFFAOYSA-N,DNAIQSLCBFLKRQ,CC(C)CC(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DNHPSFFFALGDEH-UHFFFAOYSA-N,DNHPSFFFALGDEH,O=C(NCCc1ccccc1)c1ccc(Br)o1,geom_drugs,True,batch4,1.0,0.0,0.0,0.143565833568573
DNOXDRQAXFWMTN-UHFFFAOYSA-N,DNOXDRQAXFWMTN,CCCn1c(=O)c2c(c3ccccc31)OCC(=O)N2,geom_drugs,True,batch4,0.6501182317733765,0.0,0.0,0.2031097412109375
DNOYMPGXCHOGHR-UHFFFAOYSA-N,DNOYMPGXCHOGHR,Cc1ccc(NC(=S)Nc2ccccn2)c(C)c1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.0
DNRQDBDRYNYKIL-UHFFFAOYSA-O,DNRQDBDRYNYKIL,C[NH+](C)CC1CSCCC1(O)c1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0119058620184659,0.1311133652925491,0.3107125759124756
DNTFENGPQCZHEO-UHFFFAOYSA-N,DNTFENGPQCZHEO,O=C1NC(c2ccc3c(c2)OCO3)Oc2ccccc21,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.244167611002922
DNVVZWSVACQWJE-UHFFFAOYSA-N,DNVVZWSVACQWJE,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,geom_drugs,True,batch4,1.0,0.0194966495037078,0.0478164851665496,0.0
DNXHEGUUPJUMQT-UHFFFAOYSA-N,DNXHEGUUPJUMQT,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.4630776047706604
DOKHQQFXUZLELP-UHFFFAOYSA-N,DOKHQQFXUZLELP,OCC1CCCCN1C(=S)Nc1cccc(Cl)c1,geom_drugs,True,batch4,0.7076653242111206,0.0,0.0,0.6012288928031921
DOKPPGVQOZXVAX-UHFFFAOYSA-N,DOKPPGVQOZXVAX,Cc1c(-c2cccs2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch4,0.7757669687271118,0.0542866438627243,0.0998104289174079,0.4159747958183288
DOMXUEMWDBAQBQ-UHFFFAOYSA-O,DOMXUEMWDBAQBQ,C[NH+](CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,geom_drugs,True,batch4,1.0,0.054723110049963,0.1247895807027816,0.387328028678894
DOOQVUHLAZLHPI-UHFFFAOYSA-N,DOOQVUHLAZLHPI,Oc1ccc(Br)cc1CN1CCCCCCC1,geom_drugs,True,batch4,1.0,0.103775568306446,0.112727515399456,0.2051133960485458
DOZJCUSOMQAQCC-UHFFFAOYSA-N,DOZJCUSOMQAQCC,Clc1ccc(Cl)c(OCCN2CCOCC2)c1,geom_drugs,True,batch4,1.0,0.0425668656826019,0.1105941459536552,0.0
DPBGOHFPUVYOPM-UHFFFAOYSA-O,DPBGOHFPUVYOPM,C[NH+]1CCC(Oc2ccccc2Sc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch4,1.0,0.0186193082481622,0.0635884255170822,0.2723405957221985
DPLLLUXBJYFAKR-UHFFFAOYSA-N,DPLLLUXBJYFAKR,CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DPTAVTYCNALVCD-UHFFFAOYSA-N,DPTAVTYCNALVCD,Cc1coc(=N)n1CC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0563231408596038,0.1254264563322067,0.6431881189346313
DQEVXHMXTRXYND-UHFFFAOYSA-N,DQEVXHMXTRXYND,Cc1ccc2c(c1)=C(c1ccccc1)N(O)CC(=O)N=2,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.864126443862915
DQFGOUPURYYCII-YBEGLDIGSA-N,DQFGOUPURYYCII,Cc1cc(C)cc(Oc2ccccc2/C=N\O)c1,geom_drugs,True,batch4,1.0,0.0029486885759979,0.1243225783109664,0.1096161305904388
DQIAKTVUWOZUBQ-UHFFFAOYSA-N,DQIAKTVUWOZUBQ,CCC(=O)NCc1c(Cl)cccc1-n1cccc1,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.3569802641868591
DQOHSEZYXSACCG-UHFFFAOYSA-O,DQOHSEZYXSACCG,C[NH+](C)Cc1ccc(Sc2cccc(Cl)c2)cc1,geom_drugs,True,batch4,1.0,0.0172001216560602,0.142894446849823,0.4068345725536346
DQOWDQIAPWGAKS-UHFFFAOYSA-N,DQOWDQIAPWGAKS,O=C(Nc1ccccc1F)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch4,0.8442438840866089,0.0,0.0,0.2608665525913238
DQPVHHGDWRCRCB-UHFFFAOYSA-N,DQPVHHGDWRCRCB,Cn1nnc2cc(C(=O)NC(C)(C)C)ccc21,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.5124202370643616
DQTYKRWNTJBXSF-UHFFFAOYSA-N,DQTYKRWNTJBXSF,COc1ccccc1CNc1cc(C)ccn1,geom_drugs,True,batch4,1.0,0.1261483430862426,0.1528656780719757,0.8299961090087891
DQYNLPXKASWMSL-MHWRWJLKSA-N,DQYNLPXKASWMSL,O=C(N/N=C/c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch4,0.9151530861854552,0.0,0.0,0.3317221701145172
DRVJGXWXKFWETK-UHFFFAOYSA-N,DRVJGXWXKFWETK,CN1CCCC(C(O)(c2ccccc2)c2ccccc2)C1,geom_drugs,True,batch4,0.8714034557342529,0.0020260929595679,0.1331118643283844,0.0
DSBBDZVNEARMFI-UHFFFAOYSA-N,DSBBDZVNEARMFI,O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)o1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3565447628498077
DSENEJPDFNKQJA-UHFFFAOYSA-N,DSENEJPDFNKQJA,O=C(Cn1nc(Cl)nc1Cl)Nc1ccccc1,geom_drugs,True,batch4,0.8430428504943848,0.0,0.0,0.4215923845767975
DSJKDEHDUZKAON-UHFFFAOYSA-N,DSJKDEHDUZKAON,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CC1,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.2104102373123169
DSKFGKWELDNZPC-UHFFFAOYSA-N,DSKFGKWELDNZPC,Cc1ccc(N=C2C(=O)Nc3ccc(Br)cc32)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4743937253952026
DSKKGRGVRYMTNJ-UHFFFAOYSA-N,DSKKGRGVRYMTNJ,Cc1cc(C)c(C)c(OCCn2ccnc2)c1,geom_drugs,True,batch4,1.0,0.0698362961411476,0.1922403573989868,0.7855184078216553
DSLDSOQPUFCHSI-UHFFFAOYSA-N,DSLDSOQPUFCHSI,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC,geom_drugs,True,batch4,0.6201061010360718,0.0,0.0,0.3105157315731048
DSLMUSVXQPOEGD-UHFFFAOYSA-N,DSLMUSVXQPOEGD,CCOC(=O)c1nn(-c2ccccc2)cc1O,geom_drugs,True,batch4,0.7976417541503906,0.0219242647290229,0.045475386083126,0.5398983359336853
DSOJSZXQRJGBCW-CABCVRRESA-N,DSOJSZXQRJGBCW,N[C@H]1C[C@@H]1c1ccc(-c2cccc(O)c2)cc1,geom_drugs,True,batch4,1.0,0.1074254885315895,0.1613114029169082,0.7181686758995056
DSQXFDPDIGRXFE-UHFFFAOYSA-N,DSQXFDPDIGRXFE,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1Br,geom_drugs,True,batch4,1.0,0.0,0.0,0.3628933727741241
DSTZGTMWHFCETE-UHFFFAOYSA-N,DSTZGTMWHFCETE,CCCCNC(=O)N1c2ccccc2CC1C,geom_drugs,True,batch4,1.0,0.0387084670364856,0.0397321656346321,0.336366593837738
DSUPUOGOCIFZBG-UHFFFAOYSA-N,DSUPUOGOCIFZBG,O=C(O)c1ccccc1C(=O)Nc1ccccc1,geom_drugs,True,batch4,0.6938678622245789,0.0,0.0,0.3487997353076935
DTFSIMUYNDCTMM-UHFFFAOYSA-N,DTFSIMUYNDCTMM,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1,geom_drugs,True,batch4,0.7457547783851624,0.0136367073282599,0.042989257723093,0.3439909517765045
DTHQZOFZHUGLTI-UHFFFAOYSA-N,DTHQZOFZHUGLTI,COc1ccccc1C(=O)NCc1ccccn1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3998456001281738
DTICLGUUWFOSFG-UHFFFAOYSA-N,DTICLGUUWFOSFG,O=C(CSC1=NCCS1)Nc1cccc(F)c1,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.5200044512748718
DTKOFJBVANEEOM-UHFFFAOYSA-N,DTKOFJBVANEEOM,Cc1ccc(CC(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.592111349105835
DTKPOBDBQAIYNS-UHFFFAOYSA-N,DTKPOBDBQAIYNS,N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2,geom_drugs,True,batch4,0.2731721699237823,0.1617694050073623,0.1618479937314987,0.650486171245575
DTMHRJCHFFJPMM-UHFFFAOYSA-N,DTMHRJCHFFJPMM,Cc1cccc(NC(=S)NCc2ccco2)n1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.1630359888076782
DTRBQWTUSDMRHH-UHFFFAOYSA-N,DTRBQWTUSDMRHH,S=C(NCc1cccs1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch4,0.9808375239372252,0.0,0.0,0.0
DTTXUIRLYICZHO-UHFFFAOYSA-N,DTTXUIRLYICZHO,O=C(NC1CCCC1)c1ccc2nc[nH]c2c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4291744232177734
DUBOCRZVGGGQSK-UHFFFAOYSA-N,DUBOCRZVGGGQSK,CCOc1ccc(N=C2SCCCN2C)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0328658074140548,0.0909463167190551,0.0
DUDFYHSDBANYJX-UHFFFAOYSA-N,DUDFYHSDBANYJX,Cn1ccnc1SCC(=O)N1CCc2ccccc21,geom_drugs,True,batch4,1.0,0.0828783810138702,0.1162813827395439,0.4476411640644073
DUEWUNYSGOOXBJ-UHFFFAOYSA-N,DUEWUNYSGOOXBJ,Cc1cc(C)n(CC(=O)c2cccc(N)c2)n1,geom_drugs,True,batch4,1.0,0.0,0.0,0.8283905386924744
DUGBBMPNICBQMZ-UHFFFAOYSA-N,DUGBBMPNICBQMZ,CC(O)(C#CCN1CCCCCC1)c1ccccc1,geom_drugs,True,batch4,1.0,0.063688613474369,0.124334767460823,0.5252175331115723
DVEKGFXPMYGORX-UHFFFAOYSA-N,DVEKGFXPMYGORX,Fc1ccc(CNC(=S)NC2CCCC2)cc1,geom_drugs,True,batch4,0.9220743179321288,0.0,0.0,0.0
DVJRBENVECQQBY-UHFFFAOYSA-N,DVJRBENVECQQBY,COc1ccc(NC(=O)c2sccc2C)cn1,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.7398512363433838
DVQPJJRULICNLY-UHFFFAOYSA-N,DVQPJJRULICNLY,CN1CCN(C(=O)Nc2cccc3ccccc23)CC1,geom_drugs,True,batch4,1.0,0.0267139635980129,0.0813768804073333,0.2823218405246734
DVSTXZJFAIQFFI-UHFFFAOYSA-N,DVSTXZJFAIQFFI,CNC(=O)Cn1nc(C)c2ccccc2c1=O,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.6114594340324402
DVUXMFATTBHEKQ-UHFFFAOYSA-N,DVUXMFATTBHEKQ,Cc1cccc(C)c1NC(=S)N1CCCN(C)CC1,geom_drugs,True,batch4,0.9054843187332152,0.027717538177967,0.1279691457748413,0.994458258152008
DVXLJRIMIBFTSS-UHFFFAOYSA-N,DVXLJRIMIBFTSS,Oc1ccccc1C1=NCCNC(C(F)(F)C(F)F)=C1,geom_drugs,True,batch4,0.9929835200309752,0.002017730847001,0.0081218471750617,0.4867517948150635
DWFKLWSUAGGBQY-POHAHGRESA-N,DWFKLWSUAGGBQY,CC(C)CN1C(=O)/C(=C/c2ccco2)NC1=S,geom_drugs,True,batch4,0.7498234510421753,0.0,0.0,0.3660547137260437
DWFLDKKKMBGQST-UHFFFAOYSA-N,DWFLDKKKMBGQST,Cc1ccc(S(=O)(=O)C2C3CCCC2C3Cl)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DWFORFCPZMZURG-UHFFFAOYSA-N,DWFORFCPZMZURG,c1cc2c(c(NCc3ccncc3)c1)CCCC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.3379327654838562
DWLDQGOJXWJQSP-UHFFFAOYSA-N,DWLDQGOJXWJQSP,N#Cc1cccc(NC(=O)Nc2cccs2)c1,geom_drugs,True,batch4,0.6938678622245789,0.0122494166716933,0.0437834858894348,0.0
DWMGTAMLISZLQV-UHFFFAOYSA-N,DWMGTAMLISZLQV,COc1ccccc1Nc1nc(C)cc(=O)[nH]1,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.0
DWORARQWIXXBCR-UHFFFAOYSA-N,DWORARQWIXXBCR,Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,geom_drugs,True,batch4,0.6938678622245789,0.0,0.0,0.4102630615234375
DWOZBVPZDFQNFG-UHFFFAOYSA-N,DWOZBVPZDFQNFG,CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1,geom_drugs,True,batch4,0.9014156460762024,0.0,0.0,0.0
DWSWSMYKBIKIDC-UHFFFAOYSA-N,DWSWSMYKBIKIDC,COc1ccc(C(=S)NC2CCCCC2)cc1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.519908607006073
DWYQPKQNLRVVBQ-UHFFFAOYSA-N,DWYQPKQNLRVVBQ,CSc1ccccc1NC(=O)Cc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6554202437400818
DWYXYEGVRRVARQ-UHFFFAOYSA-N,DWYXYEGVRRVARQ,FC(F)(F)c1ccccc1CNCc1ccncc1,geom_drugs,True,batch4,1.0,0.0576793551445007,0.0864917635917663,0.364713966846466
DXCOCPOTYURGHS-NTUHNPAUSA-N,DXCOCPOTYURGHS,Cc1cc2c(cc1C)/C(=C\C(N)=O)NC(C)(C)C2,geom_drugs,True,batch4,1.0,0.0,0.0,0.381355732679367
DXCUIWONFGQEOF-UHFFFAOYSA-N,DXCUIWONFGQEOF,Cn1c(CN2CCOCC2)c(C#N)c2ccccc21,geom_drugs,True,batch4,0.9014156460762024,0.143336996436119,0.1464406996965408,0.5033990144729614
DXFVFPJVWXQHLI-UHFFFAOYSA-N,DXFVFPJVWXQHLI,O=C(Cc1cccs1)NCc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
DXMLQSKFMBOHIH-UHFFFAOYSA-N,DXMLQSKFMBOHIH,CSc1ncccc1C(=O)Nc1ccc(F)c(F)c1F,geom_drugs,True,batch4,0.7202317118644714,0.0,0.0,0.1685020476579666
DXQVWMNDXMHOIX-UHFFFAOYSA-O,DXQVWMNDXMHOIX,Fc1ccc(CC[NH2+]Cc2cccc(Cl)c2)cc1,geom_drugs,True,batch4,0.995836079120636,0.0332407727837562,0.142342671751976,0.2684893608093261
DXSBLFMKEXSCHT-UHFFFAOYSA-N,DXSBLFMKEXSCHT,O=C(Nc1nc2ccccc2s1)N1CCOCC1,geom_drugs,True,batch4,0.6938678622245789,0.0093392366543412,0.0432895496487617,0.2951533496379852
DXSIYPPRTKDPLY-UHFFFAOYSA-N,DXSIYPPRTKDPLY,CC1(C)Cc2c(sc3ncnc(NN)c23)CO1,geom_drugs,True,batch4,0.8495286703109741,0.0,0.0,0.4115066528320312
DXVFTLNRWLEHIB-UHFFFAOYSA-N,DXVFTLNRWLEHIB,O=S(=O)(NC(=S)c1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch4,0.6460495591163635,0.0116255730390548,0.090334840118885,0.0
DXVKZDBYLFVMFB-UHFFFAOYSA-N,DXVKZDBYLFVMFB,CC(=O)Nc1ccc(Oc2ncccn2)cc1,geom_drugs,True,batch4,0.8932783007621765,0.0240958090871572,0.0482503622770309,0.0
DXWYPOLRGKWBOK-UHFFFAOYSA-N,DXWYPOLRGKWBOK,CC(C)(C)c1ccc(COn2ccnc2)cc1,geom_drugs,True,batch4,1.0,0.1606308221817016,0.1921636909246444,0.6138714551925659
DYJKVFUFDARUDO-UHFFFAOYSA-O,DYJKVFUFDARUDO,CCCCCCN1C2=NCC[NH+]2c2ccccc21,geom_drugs,True,batch4,0.953302562236786,0.0148536739870905,0.0501341111958026,0.3939327001571655
DYTTXXJDSOOLPC-UHFFFAOYSA-N,DYTTXXJDSOOLPC,C=CCC(C#Cc1ccccc1)[N+](C)(C)CC=C,geom_drugs,True,batch4,1.0,0.0,0.0,0.1650449186563491
DYYCEOPBEBBQND-NTEUORMPSA-N,DYYCEOPBEBBQND,CC1C/C(=N\NC(N)=S)c2cc(Cl)ccc2S1,geom_drugs,True,batch4,0.7554835677146912,0.0,0.0,0.4391440749168396
DZCQBSKDIIAQHT-UHFFFAOYSA-N,DZCQBSKDIIAQHT,CC1C(=O)CC(c2ccccc2)N(C)C1c1ccccc1,geom_drugs,True,batch4,1.0,0.0773609206080436,0.0782104581594467,0.6014215350151062
DZEQJYIKROSGBK-UHFFFAOYSA-N,DZEQJYIKROSGBK,CSc1ccccc1NC(=O)Nc1ccccc1,geom_drugs,True,batch4,1.0,0.015545661561191,0.0402721427381038,0.1601172536611557
DZYUAAHPVDFFEQ-UHFFFAOYSA-N,DZYUAAHPVDFFEQ,Cc1cccc(C)c1NC(=O)C1CCCNC1,geom_drugs,True,batch4,1.0,0.0434730909764766,0.150785744190216,0.3519292771816253
FAFGMQCNKUOQTF-UHFFFAOYSA-N,FAFGMQCNKUOQTF,CSCCCNC(=S)N1CCc2ccccc2C1,geom_drugs,True,batch4,0.8535974025726318,0.0,0.0,0.0
FAXKXHAKIRWLES-UHFFFAOYSA-N,FAXKXHAKIRWLES,Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2741835713386535
FAXMGCOVVOJXQG-UHFFFAOYSA-N,FAXMGCOVVOJXQG,COc1ccc(NC(=O)c2coc(C)c2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FBJRREFDCCSERP-BQYQJAHWSA-N,FBJRREFDCCSERP,O=C(/C=C/c1ccccc1Cl)NCc1ccco1,geom_drugs,True,batch4,0.9070757627487184,0.0,0.0,0.4176558256149292
FBKWTPTXNAWJMT-UHFFFAOYSA-N,FBKWTPTXNAWJMT,OC1(c2cccs2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.6191601753234863
FBLFTTGITNFUOX-UHFFFAOYSA-N,FBLFTTGITNFUOX,N#CCNC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch4,0.3469339311122894,0.0,0.0,0.2125386148691177
FBLIPIFFUYCEGY-UHFFFAOYSA-N,FBLIPIFFUYCEGY,c1ccc2c(N3CCCCC3)nc(N3CCCCC3)nc2c1,geom_drugs,True,batch4,0.7757669687271118,0.0174108780920505,0.0485337041318416,0.2304870337247848
FBNMNJLSOXDEEC-UHFFFAOYSA-O,FBNMNJLSOXDEEC,C[NH+](C)CC1CSCCC1(O)c1ccccc1Cl,geom_drugs,True,batch4,1.0,0.0064544384367764,0.1235122233629226,0.0
FBPBNQZAYPVJBT-UHFFFAOYSA-N,FBPBNQZAYPVJBT,CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,0.949233889579773,7.340257434407249e-05,0.0112294219434261,0.1407303214073181
FBSKDHFNPLQNGJ-UHFFFAOYSA-O,FBSKDHFNPLQNGJ,N#CCC[NH2+]CC1(c2ccccc2)CCCC1,geom_drugs,True,batch4,1.0,0.0482734702527523,0.1318096071481704,0.0
FBTGUJKTSWDXFD-UHFFFAOYSA-N,FBTGUJKTSWDXFD,O=C(NCc1ccncc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch4,0.9946199655532836,0.0,0.0,0.0
FBTRVJNGOHVSTK-UHFFFAOYSA-N,FBTRVJNGOHVSTK,O=C(Nc1ccc(F)cc1)Nc1cccnc1Cl,geom_drugs,True,batch4,0.9548940062522888,0.0206671115010976,0.0426540300250053,0.0
FBTVDHXMECQFOR-UHFFFAOYSA-N,FBTVDHXMECQFOR,CC(NCc1ccccc1)c1ccccc1O,geom_drugs,True,batch4,0.9232904314994812,0.1336991637945175,0.1479290425777435,0.1425413936376571
FBWGPENBYWVVFF-FNORWQNLSA-N,FBWGPENBYWVVFF,Cc1ccc(NC(=O)/C=C/c2ccco2)nc1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.0
FCBDYYLPQOSFNU-LCYFTJDESA-N,FCBDYYLPQOSFNU,Cn1cccc1CC(=O)N/N=C\c1cccs1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.0
FCGIOBCHGDFROD-UHFFFAOYSA-N,FCGIOBCHGDFROD,O=C(NC1CCSc2ccccc21)c1ccccc1Br,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FCWKZFNVSZPWGE-UHFFFAOYSA-N,FCWKZFNVSZPWGE,Cc1[nH]c2ccc(C(=O)N3CCCCC3)cc2c1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.524156928062439
FCYNOKCBZHYORZ-UHFFFAOYSA-N,FCYNOKCBZHYORZ,O=C(Nc1ccccc1C(F)(F)F)N1CCCC(O)C1,geom_drugs,True,batch4,1.0,0.0123564228415489,0.0272420234978199,0.0
FDCKLUJNIZJPFT-UHFFFAOYSA-N,FDCKLUJNIZJPFT,Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1C,geom_drugs,True,batch4,0.8973469734191895,0.0102893505245447,0.0350005887448787,0.2651931643486023
FDEIXCIVOCVFTJ-BQYQJAHWSA-N,FDEIXCIVOCVFTJ,Cc1cc(=O)[nH]c(S/C=C/c2ccccc2)n1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.1101705059409141
FDMBBCOBEAVDAO-UHFFFAOYSA-O,FDMBBCOBEAVDAO,CCC(C)(C[NH+](C)C)OC(=O)c1ccccc1,geom_drugs,True,batch4,1.0,0.0376802682876586,0.0813669636845588,0.2632404267787933
FDVCZYAKJYNORO-UHFFFAOYSA-N,FDVCZYAKJYNORO,O=C(NCc1ccccn1)c1c(Cl)cccc1Cl,geom_drugs,True,batch4,0.7595522999763489,0.0,0.0,0.4409927129745483
FDVZEDBPEOPECS-UHFFFAOYSA-O,FDVZEDBPEOPECS,Clc1ccc(C[NH2+]CCC2=CCCCC2)cc1,geom_drugs,True,batch4,1.0,0.1010590121150016,0.1453023254871368,0.3799693286418915
FDZQQPMIHMLKKM-UHFFFAOYSA-N,FDZQQPMIHMLKKM,Cn1ncc(Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1F,geom_drugs,True,batch4,0.8706077933311462,0.004156406968832,0.0108131766319274,0.0
FEAFCEPAMRRDGR-UHFFFAOYSA-N,FEAFCEPAMRRDGR,Cc1ccc(C2=NC3(CCCCCC3)NC2=S)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FEHWEDNVSQUYNH-XNTDXEJSSA-N,FEHWEDNVSQUYNH,O=C(N/N=C/c1ccccn1)c1ccccc1,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.0
FESZHHIGUGMBHK-UHFFFAOYSA-N,FESZHHIGUGMBHK,S=C1NC2=C(CCCC2=C2SCCS2)C(c2ccccc2)N1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.0
FEWPWGUBRPZSCO-UHFFFAOYSA-N,FEWPWGUBRPZSCO,CCCC12CN3CCN(C1)CC(CCC)(C3)C2=O,geom_drugs,True,batch4,1.0,0.1111264079809188,0.1305151730775833,0.0
FFBYRGHYIUWOEL-UHFFFAOYSA-N,FFBYRGHYIUWOEL,CCOc1c(C)cc(-c2ncccc2O)cc1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.049121830612421
FFBYRGHYIUWOEL-UHFFFAOYSA-O,FFBYRGHYIUWOEL,CCOc1c(C)cc(-c2[nH+]cccc2O)cc1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.049121830612421
FFJZJGQTTHKUOO-UHFFFAOYSA-N,FFJZJGQTTHKUOO,S=C(NCc1ccco1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.4410552978515625
FFYYJJOKKSGUHI-UHFFFAOYSA-N,FFYYJJOKKSGUHI,OC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCS2,geom_drugs,True,batch4,0.7976417541503906,0.0035798687022179,0.0622187443077564,0.1312761753797531
FGAGRUDZXXLICD-UHFFFAOYSA-N,FGAGRUDZXXLICD,CCc1sc(C(=O)Nc2cccnc2)cc1Br,geom_drugs,True,batch4,0.8154478669166565,0.0,0.0,0.0
FGDDFWOYMWOYQE-BQYQJAHWSA-N,FGDDFWOYMWOYQE,CSC1=NC(C)(C)C=C(/C=C/c2c(Cl)cccc2Cl)N1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7174689769744873
FHABPHDBZIXDNX-UHFFFAOYSA-N,FHABPHDBZIXDNX,Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FHOUKTCDMZUIKD-UHFFFAOYSA-N,FHOUKTCDMZUIKD,O=C1C2CCCN2C(c2ccccc2)N1c1ccccn1,geom_drugs,True,batch4,0.7457547783851624,0.0027929891366511,0.1443013399839401,0.1756302714347839
FIELHACJFLHHDG-OQLLNIDSSA-O,FIELHACJFLHHDG,C[NH+]1CCN(/N=C/c2cccc(Cl)c2Cl)CC1,geom_drugs,True,batch4,1.0,0.0680268481373786,0.1346811056137085,0.638087272644043
FIKBXMFWXNIKGV-IWXRRNLPSA-N,FIKBXMFWXNIKGV,CN=c1scc(C)n1/N=C/c1ccc(O)cc1,geom_drugs,True,batch4,0.8195165395736694,0.0693881809711456,0.106780968606472,0.5888140797615051
FIQDWTPGIIBGIX-UHFFFAOYSA-N,FIQDWTPGIIBGIX,CC(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5144674181938171
FIUYFDWEBSADFE-UHFFFAOYSA-N,FIUYFDWEBSADFE,CN1CCN(C(=S)NC(=O)c2ccco2)CC1,geom_drugs,True,batch4,0.94516521692276,0.0433577634394168,0.1347335129976272,0.3448046743869781
FJYGUTNPFJHHIN-UHFFFAOYSA-N,FJYGUTNPFJHHIN,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2897261381149292
FKFACKNBGDFEOK-UHFFFAOYSA-N,FKFACKNBGDFEOK,COC(=O)c1c(-c2ccc(F)cc2)noc1N,geom_drugs,True,batch4,0.9929835200309752,0.0424383208155632,0.0424431897699832,0.462263286113739
FKMNAWDJSCJFDK-UHFFFAOYSA-O,FKMNAWDJSCJFDK,c1ccc(-c2ccc(C[NH2+]C3CC3)cc2)cc1,geom_drugs,True,batch4,1.0,0.1321460306644439,0.1521822810173034,0.3089564144611358
FLCZVCSNQTVRTF-UHFFFAOYSA-N,FLCZVCSNQTVRTF,CNC(=S)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2498791366815567
FLFXWNMZULLZNC-UHFFFAOYSA-N,FLFXWNMZULLZNC,Cc1cc(NC(=O)Cc2c(F)cccc2Cl)no1,geom_drugs,True,batch4,0.9577466249465942,0.0,0.0,0.6012756824493408
FLUJDWNFMMMLFN-UHFFFAOYSA-N,FLUJDWNFMMMLFN,O=C(NCCC1=CCCCC1)c1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FMAQCCDNQKYSJI-UHFFFAOYSA-N,FMAQCCDNQKYSJI,O=S(=O)(NCc1ccccn1)c1ccc(F)cc1,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.8055424094200134
FMAWMBNOOLGQPY-UHFFFAOYSA-N,FMAWMBNOOLGQPY,OC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCS2,geom_drugs,True,batch4,0.8592575192451477,0.0023745803628116,0.0614631921052932,0.0585065819323062
FMGSKLZLMKYGDP-UHFFFAOYSA-N,FMGSKLZLMKYGDP,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.7787294983863831
FMJZREWCZDABCY-UHFFFAOYSA-N,FMJZREWCZDABCY,N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCC2,geom_drugs,True,batch4,0.598231315612793,0.0353973880410194,0.1641284078359604,0.4698014855384826
FMOHXOTYTNYYBF-UHFFFAOYSA-N,FMOHXOTYTNYYBF,O=C(COc1ccccc1)Nc1ccccc1Cl,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.352676659822464
FMPIJHWDYDDVOJ-UHFFFAOYSA-N,FMPIJHWDYDDVOJ,O=C1Nc2cc(Cl)ccc2C1(N1CCNCC1)C(F)(F)F,geom_drugs,True,batch4,0.7554835677146912,0.0071452585980296,0.0914959758520126,0.2988970279693603
FMYPUUAXYVLJDH-UHFFFAOYSA-N,FMYPUUAXYVLJDH,Fc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch4,0.8961308598518372,0.0,0.0,0.0
FNBNVEUBMMBOQI-UHFFFAOYSA-N,FNBNVEUBMMBOQI,CC(=O)Nn1cc2c(=O)n(C)c(=O)n(C)c2c1,geom_drugs,True,batch4,0.5722878575325012,0.0137601317837834,0.0438285395503044,0.7116408944129944
FNBYVTLFGYBTNZ-UHFFFAOYSA-N,FNBYVTLFGYBTNZ,CCc1ccc(C2NC(=O)c3ccccc3O2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4283019304275512
FNDTYKOFSMEKLS-UHFFFAOYSA-N,FNDTYKOFSMEKLS,COc1ccccc1NC(=O)c1cc(C)oc1C,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.5399037003517151
FNLYLCZYOJXFTI-UHFFFAOYSA-N,FNLYLCZYOJXFTI,O=C(NC1CC1)C1CCC(=O)N1C1CCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3696673512458801
FNNQPOOFTHMHAW-UHFFFAOYSA-N,FNNQPOOFTHMHAW,COc1cccc(C(=O)NN=C2CCCC2)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.337819367647171
FNZMVFKUZBGPEN-UHFFFAOYSA-N,FNZMVFKUZBGPEN,O=C(NC1CCCC1)c1n[nH]c2ccccc12,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.0
FORFUJZFLATLAG-UHFFFAOYSA-N,FORFUJZFLATLAG,O=C1NCC(COc2cccc3ccccc23)O1,geom_drugs,True,batch4,0.5244695544242859,0.0225094035267829,0.0447991266846656,0.4919681847095489
FOSJPPHEAAXQPF-UHFFFAOYSA-N,FOSJPPHEAAXQPF,CC1CCCN(C2(O)C(=O)Nc3ccc(Cl)cc32)C1,geom_drugs,True,batch4,0.7814270853996277,0.0,0.0,0.4582124352455139
FOWTXIWBELLPMU-UHFFFAOYSA-N,FOWTXIWBELLPMU,CN1CCN(NC(=S)Nc2ccccc2)CC1,geom_drugs,True,batch4,0.949233889579773,0.1236368417739868,0.1390594691038131,0.6320448517799377
FOXBUUKKUYZFBW-UHFFFAOYSA-O,FOXBUUKKUYZFBW,COc1ccccc1C(=O)OC1CCC[NH+](C)C1,geom_drugs,True,batch4,1.0,0.0699644908308982,0.0835400447249412,0.763579249382019
FOXGHKCOGKUNIR-UHFFFAOYSA-O,FOXGHKCOGKUNIR,Cc1cc(C)c2c(C[NH+]3CCCCC3C)cc(=O)oc2c1,geom_drugs,True,batch4,1.0,0.0188214909285306,0.0832561999559402,0.0
FPABHTSDGVPKCF-UHFFFAOYSA-N,FPABHTSDGVPKCF,CCN1CCN(C(=S)Nc2ccccc2Cl)CC1,geom_drugs,True,batch4,1.0,0.0149858985096216,0.1320763379335403,0.2884388864040375
FPBPFYYIABOJNZ-UHFFFAOYSA-N,FPBPFYYIABOJNZ,Cn1ncc(Br)c1NC(=O)Nc1ccccc1,geom_drugs,True,batch4,0.5755608081817627,0.0129374479874968,0.0434143133461475,0.2545460164546966
FPDLABTWASHSOM-UHFFFAOYSA-N,FPDLABTWASHSOM,O=C1OC(Nc2ccc(Br)cc2F)c2ccccc21,geom_drugs,True,batch4,0.9950403571128844,0.0196149740368127,0.0474682860076427,0.3045424818992615
FPFZRYPVIPRVLO-UHFFFAOYSA-N,FPFZRYPVIPRVLO,O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FPGFMLPVJFJXNM-UHFFFAOYSA-O,FPGFMLPVJFJXNM,c1coc(C[NH2+]CC2OCCc3ccccc32)c1,geom_drugs,True,batch4,1.0,0.1012800335884094,0.1506325155496597,0.3707894384860992
FPNSQYKSUFKFBP-UHFFFAOYSA-N,FPNSQYKSUFKFBP,O=C(NNc1ccc(F)cc1)c1c(F)cccc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.2596809267997741
FQHDKFAXVRVVMU-UHFFFAOYSA-N,FQHDKFAXVRVVMU,Fc1cc(Br)ccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch4,0.9212785959243774,0.0,0.0,0.0
FQKPLPMFWKFKKP-UHFFFAOYSA-N,FQKPLPMFWKFKKP,O=C1CN(O)C(c2ccccc2)=c2cc(Br)ccc2=N1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.377307265996933
FQLPJIOZMQKMCN-LFIBNONCSA-N,FQLPJIOZMQKMCN,N#C/C(=N\Nc1cccc(F)c1)C(=O)C1CC1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.0
FQTLWCOBUPFDSK-SDNWHVSQSA-O,FQTLWCOBUPFDSK,COc1cccc(/C=N/N2CC[NH+](C)CC2)c1,geom_drugs,True,batch4,1.0,0.1361103653907776,0.1395791471004486,0.312665581703186
FQVOTPQJHZEYQL-UHFFFAOYSA-N,FQVOTPQJHZEYQL,c1cc2cn[nH]c2cc1NC1CCCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.295286476612091
FQXABAQOMCATPV-UHFFFAOYSA-N,FQXABAQOMCATPV,CCOC(=S)NC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch4,0.4985260963439941,0.0,0.0,0.1991110742092132
FRINAVHAQPHEQI-UHFFFAOYSA-N,FRINAVHAQPHEQI,COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.1783925890922546
FRVNIRTZJJDUDP-UHFFFAOYSA-N,FRVNIRTZJJDUDP,O=C(Nc1ccccc1)N1CCCC2CCCCC21,geom_drugs,True,batch4,0.9711086750030518,0.0198697093874216,0.0435288660228252,0.0
FSBRTBVTIRFXOF-UHFFFAOYSA-N,FSBRTBVTIRFXOF,O=C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.4666387736797333
FSCXZQFPUZCDBA-UHFFFAOYSA-N,FSCXZQFPUZCDBA,CSc1nc2n(n1)C(C)C1=C(CCCC1=O)N2,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.6681914925575256
FSEKXQJZLXEYGA-UHFFFAOYSA-N,FSEKXQJZLXEYGA,CN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,1.0,0.0858822539448738,0.1389819085597992,0.444936454296112
FSTCNVDYNLAILD-UHFFFAOYSA-N,FSTCNVDYNLAILD,O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1O,geom_drugs,True,batch4,1.0,0.0,0.0,0.4149290025234222
FSXZHPKASQRHDG-UHFFFAOYSA-N,FSXZHPKASQRHDG,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7379756569862366
FTAFLBKRGAGUJN-UHFFFAOYSA-N,FTAFLBKRGAGUJN,CC1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,1.0,0.0177929047495126,0.0272234957665205,0.3571337461471557
FTBBEXLITBIFIG-UHFFFAOYSA-N,FTBBEXLITBIFIG,CCC(CC)NC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch4,1.0,0.0215014088898897,0.0431784242391586,0.0
FTCWECMGRCMAJR-UHFFFAOYSA-N,FTCWECMGRCMAJR,O=C(Cc1cccs1)NCc1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2323492467403412
FTDHWQCFHIBPJV-UHFFFAOYSA-N,FTDHWQCFHIBPJV,S=C1NCN(C2CCCCC2)CN1c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.711810290813446
FTIKVSLMOTXTII-UHFFFAOYSA-N,FTIKVSLMOTXTII,C=CCN(CC=C)S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,0.8754721879959106,0.0,0.0,0.6115229725837708
FTISEPZHEFMIQB-UHFFFAOYSA-N,FTISEPZHEFMIQB,CCOc1ccccc1CN1CCC(O)CC1,geom_drugs,True,batch4,1.0,0.0593242496252059,0.1244747042655944,0.0
FTVDISKLEFKHMT-FYWRMAATSA-N,FTVDISKLEFKHMT,COC(=O)N/N=C1\CCCc2c(C)cc(C)cc21,geom_drugs,True,batch4,0.6241747736930847,0.0230128858238458,0.0461928136646747,0.4972315430641174
FTYAOASOWZRBHV-UHFFFAOYSA-N,FTYAOASOWZRBHV,O=S(=O)(Nc1ccccn1)c1ccc(Br)cc1,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.3596279919147491
FTYOQTCJRQHBHR-UHFFFAOYSA-O,FTYOQTCJRQHBHR,OC(CN1C2=NCC[NH+]2c2ccccc21)c1ccccc1,geom_drugs,True,batch4,0.9711086750030518,0.0134870987385511,0.0499731451272964,0.3706939816474914
FUAQGUDITXGNRU-UHFFFAOYSA-N,FUAQGUDITXGNRU,O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.2548741996288299
FUQGZYCGUCSWFE-UHFFFAOYSA-N,FUQGZYCGUCSWFE,COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FUQZCDCFSMSNBP-UHFFFAOYSA-N,FUQZCDCFSMSNBP,CCOC1C(=O)NC(=O)N1Cc1ccccc1,geom_drugs,True,batch4,0.94516521692276,0.0332262068986892,0.0452688783407211,0.5216427445411682
FUYDIKBGHBWZAE-UHFFFAOYSA-N,FUYDIKBGHBWZAE,S=C(NCc1cccs1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.4603646993637085
FVBBCIFKEYRAGK-UHFFFAOYSA-N,FVBBCIFKEYRAGK,COc1ccc(OC)c(NC(=S)N2CCCC2)c1,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.2238653749227523
FVBFSDFMOWPXTK-UHFFFAOYSA-N,FVBFSDFMOWPXTK,O=C(Cc1ccc(F)cc1)NC1CCSC1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.2654808163642883
FVCBSNWOFICROU-UHFFFAOYSA-O,FVCBSNWOFICROU,CC(C[NH+]1CCOCC1)C(=O)c1ccccc1,geom_drugs,True,batch4,1.0,0.021309619769454,0.104914367198944,0.0
FVGXXUGQWLGQQG-XFXZXTDPSA-N,FVGXXUGQWLGQQG,O=C1NC(=Nc2ccccc2)/C(=C/c2ccco2)S1,geom_drugs,True,batch4,0.7198113203048706,0.0280270110815763,0.058902695775032,0.4079334139823913
FVNGKHVKDJDONU-CLFYSBASSA-N,FVNGKHVKDJDONU,CCN1C(C)=C(C)S/C1=C1\SC(=S)N(N)C1=O,geom_drugs,True,batch4,0.2950469851493835,0.0,0.0,0.528796911239624
FVPMGNNLCAWVGB-UHFFFAOYSA-N,FVPMGNNLCAWVGB,CCCC(=O)NC(=S)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch4,0.6241747736930847,0.0007691420032642,0.0124118747189641,0.3533692359924316
FWGNVHOQUMHFRD-UHFFFAOYSA-N,FWGNVHOQUMHFRD,O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.2360790371894836
FWMOPKVRRVBVEJ-UHFFFAOYSA-N,FWMOPKVRRVBVEJ,O=C1C2CCCN2C(c2cccs2)N1c1ccc(Cl)cc1,geom_drugs,True,batch4,0.6339035630226135,0.0003903637989424,0.1452465504407882,0.1098356992006301
FWMWPZRYPSAADB-UHFFFAOYSA-N,FWMWPZRYPSAADB,CN1CC(=O)NC1=NC(=O)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FXDMXJQMOVVRFM-UHFFFAOYSA-N,FXDMXJQMOVVRFM,Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1939896792173385
FXEATNROWGBUOA-UHFFFAOYSA-N,FXEATNROWGBUOA,CCc1c(C(=O)N2CCCN(C)CC2)csc1C,geom_drugs,True,batch4,1.0,0.1262653023004531,0.1263921111822128,0.6038394570350647
FXEFCYCOZIKUNO-UHFFFAOYSA-N,FXEFCYCOZIKUNO,CNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C,geom_drugs,True,batch4,0.9289505481719972,0.0,0.0,0.6650322079658508
FXESXDMBOQQDRL-UHFFFAOYSA-N,FXESXDMBOQQDRL,O=C(N1CCN(c2ccccn2)CC1)C(Cl)(Cl)Cl,geom_drugs,True,batch4,0.9127959609031676,0.0579016022384166,0.1313622146844864,0.3714865446090698
FXKZZOWNHSWDFC-UHFFFAOYSA-O,FXKZZOWNHSWDFC,Cc1cc(C[NH+](C)C)c(OC(=O)N(C)C)cc1C,geom_drugs,True,batch4,0.9970521926879884,0.0162571631371974,0.088881105184555,0.1909262239933014
FXMCSZOBLACMJZ-UHFFFAOYSA-N,FXMCSZOBLACMJZ,O=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,1.0,0.0130825797095894,0.0431510098278522,0.2752223908901214
FXQWOXNFCWJJTL-UHFFFAOYSA-N,FXQWOXNFCWJJTL,CSc1nc(-c2ccccc2)ccc1C(N)=O,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.8962020874023438
FXTBDJZGDJJCQU-UHFFFAOYSA-O,FXTBDJZGDJJCQU,C[NH+](C)CCc1cc2c(c3c1ccc1ccccc13)OCO2,geom_drugs,True,batch4,0.6801304221153259,0.0635837242007255,0.1356843262910843,0.0
FYKVEPBIDVMZHD-UHFFFAOYSA-N,FYKVEPBIDVMZHD,CC1(C)CC2CC(C)(CN2C(=S)Nc2ccccc2F)C1,geom_drugs,True,batch4,0.8701874017715454,0.0,0.0,0.2983407080173492
FYMZPIUADONJTH-UHFFFAOYSA-N,FYMZPIUADONJTH,O=S(=O)(Cc1ccccc1Cl)N1CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5956465005874634
FYVNGJSPMOPMIN-UHFFFAOYSA-N,FYVNGJSPMOPMIN,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1Cl,geom_drugs,True,batch4,0.8811323046684265,0.0591877847909927,0.0742796957492828,0.5924689173698425
FYXDXHIWRLGMCA-UHFFFAOYSA-N,FYXDXHIWRLGMCA,Nc1ccc2c(c1)N=[N+]([O-])c1cc(N)ccc1C2,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
FZKJBEGPGXLXQY-UHFFFAOYSA-O,FZKJBEGPGXLXQY,O=C(O)c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1,geom_drugs,True,batch4,0.6679243445396423,0.0005013951449654,0.1562930047512054,0.2722666263580322
FZLKYLMHWVPLJI-UHFFFAOYSA-N,FZLKYLMHWVPLJI,Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NN,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.1130056083202362
FZPYMNOBFYWKFC-UHFFFAOYSA-N,FZPYMNOBFYWKFC,Cc1ccc(CCNc2ccccc2)c[n+]1[O-],geom_drugs,True,batch4,0.8495286703109741,0.0,0.0,0.659911036491394
FZTUDELWHQGJRB-UHFFFAOYSA-N,FZTUDELWHQGJRB,Cc1cccc(C)c1NC(=S)N(c1ccccc1)C(C)C,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.3410019278526306
FZUXLTALLYHROF-UHFFFAOYSA-N,FZUXLTALLYHROF,O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch4,0.2212852239608764,0.0,0.0,0.1853077858686447
FZWUCEJPJYFOOI-IKKSVTPCSA-N,FZWUCEJPJYFOOI,COc1ccccc1/C=C1/C(=N/O)C2CCN1CC2,geom_drugs,True,batch4,0.9970521926879884,0.1064458042383194,0.111023835837841,0.0
FZYGUNVGIVFREA-UHFFFAOYSA-N,FZYGUNVGIVFREA,Cc1ccccc1C1=NC(c2ccc(F)cc2F)ON1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1616206765174865
GABJWTXMMJYRHL-UHFFFAOYSA-N,GABJWTXMMJYRHL,CC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,geom_drugs,True,batch4,0.7336087822914124,0.0182419512420892,0.0413425825536251,0.5361514687538147
GAHYHWFZCRIXAD-UHFFFAOYSA-N,GAHYHWFZCRIXAD,Cc1nc(N2CCN(C)CC2)c2c3c(sc2n1)CCCC3,geom_drugs,True,batch4,0.8276538848876953,0.0468580313026905,0.1345676332712173,0.0
GAJAKAFGYIZYSZ-AATRIKPKSA-N,GAJAKAFGYIZYSZ,O=C(/C=C/c1ccco1)Nc1cccnc1Cl,geom_drugs,True,batch4,0.8073705434799194,0.0,0.0,0.0
GAKNAGVJORYTSD-UHFFFAOYSA-N,GAKNAGVJORYTSD,CC(=O)N1CCN=C1SCc1ccc(C)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0876182317733764,0.088150754570961,0.61083984375
GAQBFHCVQQXSMW-UHFFFAOYSA-N,GAQBFHCVQQXSMW,O=C(O)c1ccc(Cl)c(NCc2cccs2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6057960391044617
GAVZNUSBNNCFFC-UHFFFAOYSA-N,GAVZNUSBNNCFFC,Fc1ccc(CNCc2ccc(Br)cc2)cc1,geom_drugs,True,batch4,0.9962564706802368,0.1502367705106735,0.1539244353771209,0.582556962966919
GAWIINVGWPHVKR-UHFFFAOYSA-O,GAWIINVGWPHVKR,O=C(CC[NH+]1CCCCCC1)c1ccccc1,geom_drugs,True,batch4,1.0,0.1065515354275703,0.1080291718244552,0.6035315990447998
GAXUAFBVELCHBS-UHFFFAOYSA-N,GAXUAFBVELCHBS,CSc1nc(N2CCN(C)CC2)c2ccccc2n1,geom_drugs,True,batch4,0.7279486656188965,0.0643296092748642,0.1412235647439956,0.6934065818786621
GAXYQWMFLSAFMB-UHFFFAOYSA-N,GAXYQWMFLSAFMB,O=S(=O)(Cc1ccccc1)Nc1ccccc1Br,geom_drugs,True,batch4,1.0,0.0,0.0,0.4045024514198303
GBEPLFGTVCECGW-UHFFFAOYSA-N,GBEPLFGTVCECGW,CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1,geom_drugs,True,batch4,0.6817218661308289,0.0,0.0,0.2038100808858871
GBPRVFZFHHLXPS-UHFFFAOYSA-N,GBPRVFZFHHLXPS,Cc1ccc(NC(=O)C2CC3CCC2C3)c(Br)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5913340449333191
GBTQIQHSKGDVDJ-FUNVUKJBSA-N,GBTQIQHSKGDVDJ,ON1C(c2ccc(Cl)cc2Cl)N(O)[C@H]2CCCC[C@H]21,geom_drugs,True,batch4,0.7692810893058777,0.0,0.0,0.9197531342506408
GBZZDWZOHYXHMC-UHFFFAOYSA-N,GBZZDWZOHYXHMC,c1csc(-c2nc3ccccn3c2NC2CCCCC2)c1,geom_drugs,True,batch4,0.6938678622245789,0.0,0.0,0.5715706944465637
GCILWQXCVMXYDE-XBXAJMJHSA-N,GCILWQXCVMXYDE,CN1C[C@@H]2C(c3ccccc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch4,0.9192217588424684,0.1144760400056839,0.1158610135316848,0.6442490816116333
GCIVSMPSTFUWAR-UHFFFAOYSA-N,GCIVSMPSTFUWAR,CCCN1CNC(=S)N(c2cccc(C)c2C)C1,geom_drugs,True,batch4,0.8017104268074036,0.0,0.0,0.2092668116092682
GCKFUYQCUCGESZ-BPIQYHPVSA-N,GCKFUYQCUCGESZ,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.0
GCQCAGBKTZBKIS-UHFFFAOYSA-N,GCQCAGBKTZBKIS,C#CCN(C(=O)Nc1ccccc1)c1ccccc1,geom_drugs,True,batch4,0.94516521692276,0.0383775979280471,0.0436380058526992,0.4442432820796966
GDAVECVUNPFRFG-UHFFFAOYSA-N,GDAVECVUNPFRFG,CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GDPOUYRQYHUWBZ-UHFFFAOYSA-N,GDPOUYRQYHUWBZ,CSC1=NCCN1C(=O)Cc1cccc2ccccc12,geom_drugs,True,batch4,0.8754721879959106,0.0371145457029342,0.0800202190876007,0.8529055714607239
GDUBLSOQJYDQTC-UHFFFAOYSA-N,GDUBLSOQJYDQTC,O=C(CCc1ccccc1)NCc1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GDVQIRCVJXZVOA-UHFFFAOYSA-N,GDVQIRCVJXZVOA,C=C1C2(C(=O)Nc3nccs3)CCC(C2)C1(C)C,geom_drugs,True,batch4,1.0,0.0,0.0,0.3970824778079986
GDXYOBACYPJJOL-UHFFFAOYSA-N,GDXYOBACYPJJOL,Cc1cccc(NC(=O)Nc2nc(C)cs2)c1,geom_drugs,True,batch4,0.5722878575325012,0.020273232832551,0.0451200231909751,0.0
GECUJJWAALFROD-UHFFFAOYSA-N,GECUJJWAALFROD,O=C(CN1CCOCC1)Nc1ccccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.3893555402755737
GETWVIWWBKOQNY-UHFFFAOYSA-N,GETWVIWWBKOQNY,Cc1cc(NC(=O)NC(C(F)(F)F)C(F)(F)F)no1,geom_drugs,True,batch4,0.6987772583961487,0.0063594481907784,0.020380301401019,0.0
GEUJJEYGSRWXPC-JISBIHODSA-N,GEUJJEYGSRWXPC,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C,geom_drugs,True,batch4,0.6979365348815918,0.0327789559960365,0.0471629649400711,0.4411420226097107
GFDAKYYSCBUXDF-UHFFFAOYSA-N,GFDAKYYSCBUXDF,CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CC,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.4295666217803955
GFDYLKPRANHQGO-UHFFFAOYSA-N,GFDYLKPRANHQGO,COc1cc(C(=S)N2CCCC2)cc(OC)c1O,geom_drugs,True,batch4,0.6501182317733765,0.0,0.0,0.3122139871120453
GFHIMHLLQNLTFQ-UHFFFAOYSA-N,GFHIMHLLQNLTFQ,COc1ccc(C2NC(=O)c3ccccc3O2)cc1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.0476769804954528
GFQVORZVVUNKNH-UHFFFAOYSA-N,GFQVORZVVUNKNH,Cc1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3,geom_drugs,True,batch4,0.8714034557342529,0.0011619309661909,0.1517018973827362,0.420922040939331
GFSWZCLVCHBMAD-UHFFFAOYSA-N,GFSWZCLVCHBMAD,c1ccc(NC2=NCCN2CC2CCCC2)cc1,geom_drugs,True,batch4,0.8714034557342529,0.03502843901515,0.0452999137341976,0.6664281487464905
GFUFVXIKRWWWKO-UHFFFAOYSA-N,GFUFVXIKRWWWKO,O=C(O)C1CCCN1c1ncnc2ccccc12,geom_drugs,True,batch4,0.6979365348815918,0.0259154941886663,0.1663619577884674,0.655271589756012
GGVNEIPBUXHWIQ-UXBLZVDNSA-N,GGVNEIPBUXHWIQ,CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GGWVAZOUTCDWFT-UHFFFAOYSA-N,GGWVAZOUTCDWFT,Cc1cc(NC(=O)c2cccnc2)ccc1Br,geom_drugs,True,batch4,0.8487329483032227,0.0,0.0,0.3938611447811126
GGZDMHAPFHRWSV-GXDHUFHOSA-N,GGZDMHAPFHRWSV,CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GHEVUVVZMQETCL-NTMALXAHSA-N,GHEVUVVZMQETCL,O=C1CCCC/C1=C/Nc1ccc2c(c1)OCO2,geom_drugs,True,batch4,0.86733478307724,0.1481512933969497,0.1585153043270111,0.1272737830877304
GHFNWUSSYHRTDE-UHFFFAOYSA-N,GHFNWUSSYHRTDE,CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3938421905040741
GHGXISCVVAWUCM-UHFFFAOYSA-N,GHGXISCVVAWUCM,CCN(Cc1ccccc1)Cc1c(F)cccc1F,geom_drugs,True,batch4,1.0,0.1112720891833305,0.1198718026280403,0.6829617023468018
GHIYMSVUXQLJSA-UHFFFAOYSA-N,GHIYMSVUXQLJSA,CCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1,geom_drugs,True,batch4,0.9808375239372252,0.0608818680047988,0.1150378733873367,0.5967799425125122
GHKCUYOQOJIXEZ-UHFFFAOYSA-N,GHKCUYOQOJIXEZ,Cc1cc(NCC2CCCCC2)nc2ccccc12,geom_drugs,True,batch4,1.0,0.0430906042456626,0.1446173936128616,0.2198225259780883
GHNDCJFNRIXYPW-UHFFFAOYSA-N,GHNDCJFNRIXYPW,COc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,geom_drugs,True,batch4,0.7716982960700989,0.0002791913284454,0.0125636486336588,0.2150158286094665
GHQDFIOBDCKPNG-UHFFFAOYSA-N,GHQDFIOBDCKPNG,Cc1ccc(NC(=O)N2CCCCCC2)cc1C,geom_drugs,True,batch4,1.0,0.0205064304172992,0.0436551496386528,0.0
GHQNMKXHBGBQQQ-UHFFFAOYSA-N,GHQNMKXHBGBQQQ,O=C1C2CC=C(Cl)CC2C(=O)N1c1ncn[nH]1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.1831914037466049
GHSABYPLKMNQKJ-UHFFFAOYSA-N,GHSABYPLKMNQKJ,COc1cccc(NC(=S)Nc2ccc(F)cc2)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.1804927736520767
GHUOKLVMULNZKL-UHFFFAOYSA-N,GHUOKLVMULNZKL,C1CCN=C(Nc2nc3c(s2)CCCC3)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5003110766410828
GHWJEDJMOVUXEC-UHFFFAOYSA-N,GHWJEDJMOVUXEC,Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1,geom_drugs,True,batch4,0.9711086750030518,0.0379740335047245,0.1408064365386963,0.3164786994457245
GIMCMADGNGMRAZ-UHFFFAOYSA-N,GIMCMADGNGMRAZ,Cc1noc(C)c1C(=O)NCc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2986187934875488
GIMKWKFNPFGPJZ-UHFFFAOYSA-N,GIMKWKFNPFGPJZ,Cc1cc(NC(=O)Nc2ccccc2Cl)no1,geom_drugs,True,batch4,0.5722878575325012,0.0427079685032367,0.0431207977235317,0.4320359230041504
GISGQCIMCOBQEI-UHFFFAOYSA-N,GISGQCIMCOBQEI,Cc1ccc(CC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch4,1.0,0.1368028819561004,0.1370477229356765,0.6644995808601379
GITKAIGUCWKQQC-UHFFFAOYSA-N,GITKAIGUCWKQQC,FC(F)(F)c1cccc(NC(=S)NC2CCCC2)c1,geom_drugs,True,batch4,0.7721186280250549,0.0058637023903429,0.012518829666078,0.0
GIWBUHBKOODNAJ-UHFFFAOYSA-N,GIWBUHBKOODNAJ,CCC(=O)Nc1nc2c(OC)ccc(C)c2s1,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.0085305925458669
GJTZADUOTNUIOV-UHFFFAOYSA-N,GJTZADUOTNUIOV,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(F)c1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.3824689090251922
GJUPMIOTRBVKSA-UHFFFAOYSA-O,GJUPMIOTRBVKSA,C[NH+](C)CC(C(=O)c1ccccc1)c1ccccc1,geom_drugs,True,batch4,0.94516521692276,0.0134780230000615,0.1354007869958877,0.0
GJYGDTXXORLHBB-UHFFFAOYSA-N,GJYGDTXXORLHBB,COc1ccccc1CC1C(=O)C2CCN1CC2,geom_drugs,True,batch4,1.0,0.1319511383771896,0.1519507318735122,0.93077951669693
GJYIWQYBISMEII-UHFFFAOYSA-N,GJYIWQYBISMEII,COc1ccc(N2C(=O)c3ccccc3C2O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2243695110082626
GKBYGDYIBQSSSG-UHFFFAOYSA-N,GKBYGDYIBQSSSG,O=C(C1CC1)N1CCN=C1SCc1ccccc1Cl,geom_drugs,True,batch4,0.9070757627487184,0.0529830865561962,0.0902613848447799,0.3596302270889282
GKUSCRCVAUAOEB-XFFZJAGNSA-N,GKUSCRCVAUAOEB,CC1CN/C(=C\C(=O)c2ccccc2)C(=O)N1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.3650332391262054
GKVAYIAPYDCATL-UHFFFAOYSA-N,GKVAYIAPYDCATL,Cc1ccc2[nH]c(=O)c(CNC(C)C)cc2c1,geom_drugs,True,batch4,0.9192217588424684,0.0451032593846321,0.126974880695343,0.3935112953186035
GKVWXHHCGVTSIY-UHFFFAOYSA-N,GKVWXHHCGVTSIY,O=C(Nc1ccccc1OC(F)F)c1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0065930564887821,0.0086859380826354,0.420068085193634
GKWALXRXFJAEKR-WQLSENKSSA-N,GKWALXRXFJAEKR,O=C1NC(c2cccc(Br)c2)=N/C1=C\c1ccco1,geom_drugs,True,batch4,0.7968460321426392,0.0,0.0,0.4895554184913635
GKYJRGNRZNXLRK-UHFFFAOYSA-N,GKYJRGNRZNXLRK,CC1CCN(C2(O)C(=O)Nc3ccc(Cl)cc32)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3892038762569427
GLEVLJDDWXEYCO-AWEZNQCLSA-N,GLEVLJDDWXEYCO,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O)O2,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.2591614723205566
GLEVLJDDWXEYCO-UHFFFAOYSA-N,GLEVLJDDWXEYCO,Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.2591614723205566
GLJKDDKHOVGHNK-UHFFFAOYSA-N,GLJKDDKHOVGHNK,O=C(NCc1ccc(Cl)cc1Cl)c1ccccn1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GLLRRKNBKAHCOJ-UHFFFAOYSA-N,GLLRRKNBKAHCOJ,CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.2051370441913604
GLOJOZSMLUKOKD-UHFFFAOYSA-N,GLOJOZSMLUKOKD,O=C1c2ccccc2NC2(CCCC2)N1N=C1CCCC1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.0
GLUIXGHGTOYKQB-UHFFFAOYSA-N,GLUIXGHGTOYKQB,Cc1cc(Br)ccc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,0.974381685256958,0.0,0.0,0.0
GLXRHRXCWKOJAR-UHFFFAOYSA-N,GLXRHRXCWKOJAR,COc1cc2c(cc1OC)C(c1cccs1)NCC2,geom_drugs,True,batch4,0.9711086750030518,0.0018087098142132,0.1514655351638794,0.1026210412383079
GMASTSYOTFRXKZ-UHFFFAOYSA-N,GMASTSYOTFRXKZ,CC1CC(C)(C)N(C(=O)NC2CCCCC2)c2ccccc21,geom_drugs,True,batch4,0.8276538848876953,0.0076832557097077,0.0367952100932598,0.1964567601680755
GMGZVTAXWYBZQJ-UHFFFAOYSA-N,GMGZVTAXWYBZQJ,CCN1C(=O)CSC1=NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch4,1.0,0.0512441471219062,0.0655938610434532,0.5015460252761841
GMKGSMLWXBWFSQ-UHFFFAOYSA-N,GMKGSMLWXBWFSQ,Cc1ccc(N=Cc2ccc(O)cc2O)cc1F,geom_drugs,True,batch4,0.8223690986633301,0.0,0.0,0.6043569445610046
GMTVDMHBAFKTOI-UHFFFAOYSA-N,GMTVDMHBAFKTOI,CCCCN1CCc2c([nH]c3ccccc23)C1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GNGHRCOJLDAFAW-UHFFFAOYSA-N,GNGHRCOJLDAFAW,Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.6390896439552307
GNNODMPIMQHVQL-ZDUSSCGKSA-N,GNNODMPIMQHVQL,Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4734083116054535
GNOHGNLNPRJKNV-UHFFFAOYSA-N,GNOHGNLNPRJKNV,Cc1cc(SCc2ccc(Br)cc2)nc(=O)[nH]1,geom_drugs,True,batch4,0.9192217588424684,0.0234979800879955,0.0465856380760669,0.5384116768836975
GNOWARPDNBSMLG-LFIBNONCSA-N,GNOWARPDNBSMLG,CN(/N=C/c1ccccc1O)C(=S)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7117696404457092
GOFZQMGXKOBRKE-UHFFFAOYSA-N,GOFZQMGXKOBRKE,CC(C)(C)CC(=O)Nc1cccc2c1CCCC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.6824227571487427
GPCWYPVIFBLEET-UHFFFAOYSA-N,GPCWYPVIFBLEET,Oc1ccccc1OCC(O)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GPLGAQQQNWMVMM-UHFFFAOYSA-N,GPLGAQQQNWMVMM,CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C,geom_drugs,True,batch4,1.0,0.0664293467998504,0.1409992724657058,0.8251377940177917
GPLMTQVSPDDQMF-UHFFFAOYSA-N,GPLMTQVSPDDQMF,CCc1ccc(C(=O)Nc2cc(C)ccc2F)s1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3803038001060486
GPXFAKIOKWJEMV-UHFFFAOYSA-N,GPXFAKIOKWJEMV,CC(CC(=O)Nc1ccccc1)n1ccnc1,geom_drugs,True,batch4,1.0,0.1317467093467712,0.194072425365448,0.5872726440429688
GQBKMQROVLLWJE-UHFFFAOYSA-O,GQBKMQROVLLWJE,COc1cccc(C(=O)OC2CCC[NH+](C)C2)c1,geom_drugs,True,batch4,1.0,0.0388370044529438,0.0829436853528022,0.1676169484853744
GQCRCQLETCLZLO-UHFFFAOYSA-N,GQCRCQLETCLZLO,CN(C)CCn1c(=S)[nH]c2ccccc2c1=O,geom_drugs,True,batch4,0.9970521926879884,0.05392936617136,0.0987690985202789,0.3348270058631897
GQFVODNFCHEQTD-UHFFFAOYSA-N,GQFVODNFCHEQTD,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccs1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.0
GQHPWIMPJMNDDD-UHFFFAOYSA-N,GQHPWIMPJMNDDD,CC(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O,geom_drugs,True,batch4,0.9070757627487184,0.0,0.0,0.1081104502081871
GQIQNLWTVWQKBV-UHFFFAOYSA-N,GQIQNLWTVWQKBV,CC(C)c1nc2ccc(Br)cn2c1NC1CCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GQKACKHIEHMSDP-UHFFFAOYSA-N,GQKACKHIEHMSDP,FC(F)(F)c1ccnc(NCc2ccc(Cl)cc2)n1,geom_drugs,True,batch4,1.0,0.0058166356757283,0.0117351245135068,0.8247073888778687
GQUMPUJDSWEPNV-UHFFFAOYSA-N,GQUMPUJDSWEPNV,CC(C)C(=O)NCCc1c[nH]c2ccccc12,geom_drugs,True,batch4,1.0,0.0,0.0,0.8386723399162292
GRBNSMMNYSWRJC-UHFFFAOYSA-N,GRBNSMMNYSWRJC,CC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,geom_drugs,True,batch4,0.8017104268074036,2.2553644157596864e-05,0.0112856654450297,0.0
GREBWDHJEBOBJM-UHFFFAOYSA-N,GREBWDHJEBOBJM,CC(=O)c1c(C)n(CCO)c2ccc(O)cc12,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.8528023958206177
GRJSHNJANCFLIS-UHFFFAOYSA-N,GRJSHNJANCFLIS,CC1CC(C)CN(S(=O)(=O)c2ccc(Cl)cc2)C1,geom_drugs,True,batch4,0.6339035630226135,0.0,0.0,0.4044359028339386
GRKGZJNNTAODIM-UHFFFAOYSA-N,GRKGZJNNTAODIM,Cc1cc(C)c2c(=O)[nH]n(C3CCCCCC3)c2n1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5746412873268127
GRNJZPWGDJASAE-UHFFFAOYSA-N,GRNJZPWGDJASAE,CCCC(=O)Nc1nc2c(C)c(Cl)ccc2s1,geom_drugs,True,batch4,0.8073705434799194,0.0,0.0,0.0700403973460197
GRQFKZOXHUGPKM-UHFFFAOYSA-N,GRQFKZOXHUGPKM,O=C1CS/C(=N/N=C2C3CC4CC(C3)CC2C4)N1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GRRVQHAWHJWKLV-UHFFFAOYSA-N,GRRVQHAWHJWKLV,COc1ccc(C2=C(N)c3ccccc3C2=O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0698040425777435
GRXDKWWLFPZLIZ-UHFFFAOYSA-N,GRXDKWWLFPZLIZ,CC(C)c1ccc(C(=O)NC2=NCCS2)cc1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.172786459326744
GSEUSXXCZYNKJG-UHFFFAOYSA-N,GSEUSXXCZYNKJG,Cc1ccnc(NC(=O)Cc2c(F)cccc2Cl)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5056456923484802
GSGIRZULBJBGNW-UHFFFAOYSA-N,GSGIRZULBJBGNW,C=CCOc1ccccc1CN1CCCCCC1,geom_drugs,True,batch4,1.0,0.0148903336375951,0.1105562150478363,0.0
GSPIARUBRADJEA-UHFFFAOYSA-N,GSPIARUBRADJEA,COC(=O)CC1Oc2ccc(C)cc2NC1=O,geom_drugs,True,batch4,0.8454599976539612,0.0445454455912113,0.0446563847362995,0.4180121123790741
GSSGVDMMWFPLRN-UHFFFAOYSA-N,GSSGVDMMWFPLRN,Cc1cc(C)cc(NC(=S)N2CC(C)OC(C)C2)c1,geom_drugs,True,batch4,0.9232904314994812,0.0,0.0,0.1343369036912918
GTPZIMJOJBVMKY-UHFFFAOYSA-N,GTPZIMJOJBVMKY,COc1ccc2ccccc2c1S(=O)NC1CC1,geom_drugs,True,batch4,0.86733478307724,0.0,0.0,0.7340262532234192
GTSKIPKSVPFFLB-JXMROGBWSA-N,GTSKIPKSVPFFLB,O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GTWGLMQCTTWBSW-UHFFFAOYSA-N,GTWGLMQCTTWBSW,CN(C(=O)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0254354309290647,0.0433926582336425,0.4349155128002167
GTZWPRRTNWLEBM-UHFFFAOYSA-N,GTZWPRRTNWLEBM,CC(C)N(C(=S)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GUAXLFYUHSDZEJ-UHFFFAOYSA-N,GUAXLFYUHSDZEJ,Cc1ccccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.0
GUBRJSHYWPAWJY-UHFFFAOYSA-N,GUBRJSHYWPAWJY,Cc1cc(Cl)ccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5789132118225098
GUFHCOKEIXKVNS-UHFFFAOYSA-N,GUFHCOKEIXKVNS,CC(C)(C)N=Cc1cc(-c2ccccc2)sc1O,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.3303767442703247
GUNABWAONSIVRS-UHFFFAOYSA-N,GUNABWAONSIVRS,CC1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,geom_drugs,True,batch4,0.7279486656188965,0.1169114410877227,0.139960691332817,0.8219005465507507
GUPLVXKCZPJBAU-UHFFFAOYSA-N,GUPLVXKCZPJBAU,Cc1ccc(CN2CCCN(C)CC2)c(C)c1,geom_drugs,True,batch4,1.0,0.0213808417320251,0.1331319510936737,0.2907438576221466
GUXWHHMTPDUNQW-UHFFFAOYSA-O,GUXWHHMTPDUNQW,C[NH+](C)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,geom_drugs,True,batch4,0.7461751699447632,0.0264941435307264,0.0576750710606575,0.1393269598484039
GVHVHXBLCKMOBQ-UHFFFAOYSA-N,GVHVHXBLCKMOBQ,O=C(NC1CCCc2ccccc21)c1ccccc1Cl,geom_drugs,True,batch4,0.9070757627487184,0.0,0.0,0.0
GWFQQRILEFWHLT-UHFFFAOYSA-N,GWFQQRILEFWHLT,CP(=O)(Nc1ccccc1F)Oc1ccccc1,geom_drugs,True,batch4,1.0,0.009474653750658,0.0293575972318649,0.287462055683136
GWGHIELBFHACFO-UHFFFAOYSA-N,GWGHIELBFHACFO,Cc1cc(C(=O)Nc2cccc(O)c2)c(C)o1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4611314535140991
GWHFZHRUNDBQKU-UHFFFAOYSA-N,GWHFZHRUNDBQKU,CCOc1ccc(C2=CSC3=NCCN23)cc1Cl,geom_drugs,True,batch4,1.0,0.0042418502271175,0.1164514124393463,0.306498110294342
GWMGPZMMSWEANG-UHFFFAOYSA-N,GWMGPZMMSWEANG,O=C(Nc1cccc2c1CCCC2)c1cccc(F)c1,geom_drugs,True,batch4,0.7445386648178101,0.0,0.0,0.3640387952327728
GWOAPMBNZFGLSA-UHFFFAOYSA-N,GWOAPMBNZFGLSA,CC1(O)C(=O)c2ccccc2N(c2ccccc2)C1=O,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.2929872274398803
GWURAYWWDPHSTC-VAWYXSNFSA-N,GWURAYWWDPHSTC,N#C/C(=C1/CCCCCN1)c1nc2ccccc2s1,geom_drugs,True,batch4,0.8495286703109741,0.0,0.0,0.0
GWWRMWMWOWGHCC-UHFFFAOYSA-N,GWWRMWMWOWGHCC,O=C(NC1CCCc2ccccc21)c1ccccc1Br,geom_drugs,True,batch4,1.0,0.0,0.0,0.3328630626201629
GWWZHPOUDHVWPE-UHFFFAOYSA-N,GWWZHPOUDHVWPE,Cc1c(Cl)cccc1NC(=S)N1CCc2ccccc2C1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.2388340532779693
GXHGAHVWGLLXOX-FNORWQNLSA-N,GXHGAHVWGLLXOX,O=C(/C=C/c1ccccn1)c1cc(Br)ccc1O,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.0
GXMWVNSWYSPIDX-UHFFFAOYSA-N,GXMWVNSWYSPIDX,Fc1ccc(CNC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
GXSVJHDXYPOFSD-UHFFFAOYSA-N,GXSVJHDXYPOFSD,Cc1cccc(-n2cc(C(=O)O)c(=O)cc2C)c1,geom_drugs,True,batch4,0.9711086750030518,0.0081679392606019,0.04440139234066,0.7543126344680786
GXTLJSGDMQXDSZ-UHFFFAOYSA-N,GXTLJSGDMQXDSZ,CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3,geom_drugs,True,batch4,0.6938678622245789,0.0,0.0,0.7681717872619629
GYCLYGXCQYPMQK-UHFFFAOYSA-N,GYCLYGXCQYPMQK,CCNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,geom_drugs,True,batch4,0.8961308598518372,0.0,0.0,0.0
GYZNQIQZTIPLPF-UHFFFAOYSA-N,GYZNQIQZTIPLPF,Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.5898846983909607
GZEUYSVXKMAKKL-UHFFFAOYSA-N,GZEUYSVXKMAKKL,CCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.2870079576969147
GZGZWZVAJDFXJK-UHFFFAOYSA-N,GZGZWZVAJDFXJK,COc1cc2c(cc1OC)C(c1ccccc1)NCC2,geom_drugs,True,batch4,0.94516521692276,0.1108269914984703,0.1415819674730301,0.3316454887390136
GZOUVEFFNQFCEW-UHFFFAOYSA-N,GZOUVEFFNQFCEW,O=c1[nH]c(=S)[nH]cc1Oc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.2807864546775818
GZVLNSKPUMFTFP-UHFFFAOYSA-O,GZVLNSKPUMFTFP,O=C(c1ccccc1)N1CC[NH+](C2CCCCC2)CC1,geom_drugs,True,batch4,1.0,0.0732112452387809,0.0884707644581794,0.5133841633796692
GZZUJCMWMPYWNU-UHFFFAOYSA-N,GZZUJCMWMPYWNU,CC[n+]1c(/C=C2\Sc3ccccc3N2C)ccc2cccc(C)c21,geom_drugs,True,batch4,1.0,0.0,0.0,0.5014685988426208
HAFMOFKCLVRMAV-UHFFFAOYSA-N,HAFMOFKCLVRMAV,O=C1NC(c2ccccc2)(C(F)(F)F)SC2=NCCCN12,geom_drugs,True,batch4,0.6460495591163635,0.0056649572215974,0.0263836998492479,0.3078220784664154
HAMXCUKRWMKKRS-UHFFFAOYSA-N,HAMXCUKRWMKKRS,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccco1,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.4867452979087829
HAOQRNMJIFRPHA-UHFFFAOYSA-N,HAOQRNMJIFRPHA,CC(C)C(=O)Nc1ccc2oc(=O)ccc2c1,geom_drugs,True,batch4,0.86733478307724,0.0468807332217693,0.0480086095631122,0.5889011025428772
HAPLUAGIFUARPV-UHFFFAOYSA-N,HAPLUAGIFUARPV,Cc1cccc(NC(=S)NC2CCCCCC2)c1C,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.1546518951654434
HATGGZFNSXEADY-UHFFFAOYSA-N,HATGGZFNSXEADY,Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12,geom_drugs,True,batch4,1.0,0.0569473132491111,0.1437340229749679,0.0
HAVMGYMMQGJJBT-UHFFFAOYSA-N,HAVMGYMMQGJJBT,Cc1ccc(C(CC(N)=O)c2ccco2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HBBYVYNODQXLEK-UHFFFAOYSA-N,HBBYVYNODQXLEK,CCN(CC)C1=NC=CC(c2ccccc2)=CC1C,geom_drugs,True,batch4,1.0,0.0632772371172905,0.1290241777896881,0.5587630867958069
HBDSHCUSXQATPO-BGBJRWHRSA-N,HBDSHCUSXQATPO,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O,geom_drugs,True,batch4,0.6938678622245789,0.0208016298711299,0.1812939941883087,0.4371780753135681
HBIZOHKSKDCHBV-UHFFFAOYSA-N,HBIZOHKSKDCHBV,O=C(Nc1ccccc1C(F)(F)F)c1cc2ccccc2o1,geom_drugs,True,batch4,0.7935730814933777,1.2270406841707882e-05,0.0116846142336726,0.0
HBKSMGIYAGDGQT-UHFFFAOYSA-N,HBKSMGIYAGDGQT,N#CC1=C(N)Nc2ncnn2C1c1ccccc1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.4639105498790741
HBLREDFDMGIKQM-UHFFFAOYSA-N,HBLREDFDMGIKQM,CCN1C(=O)CSC1=NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch4,1.0,0.013250988908112,0.0670517832040786,0.1907509118318557
HBZVCHNKGWIIEB-UHFFFAOYSA-N,HBZVCHNKGWIIEB,Cc1ccc2c(c1)C1(C(=O)N2C)N2CC3(C)CN1CC(C)(C2)C3=O,geom_drugs,True,batch4,0.6719930768013,0.0309513099491596,0.0939903557300567,0.523483157157898
HCANACRHIQEWQF-BQYQJAHWSA-N,HCANACRHIQEWQF,O=C(/C=C/c1ccccc1Cl)Nc1cccnc1,geom_drugs,True,batch4,0.9070757627487184,0.0,0.0,0.4058475792407989
HCERRPOSTCDDTI-UHFFFAOYSA-N,HCERRPOSTCDDTI,Cc1cccc(NC(=O)N2CCCc3ccccc32)c1C,geom_drugs,True,batch4,1.0,0.0204221177846193,0.0427951142191886,0.0
HCYAFALTSJYZDH-UHFFFAOYSA-O,HCYAFALTSJYZDH,CNCCC[NH+]1c2ccccc2CCc2ccccc21,geom_drugs,True,batch4,0.676061749458313,0.1211324855685234,0.1258986890316009,0.4204748868942261
HDAPZDITMDANFK-UHFFFAOYSA-N,HDAPZDITMDANFK,C=CCc1ccccc1Oc1cc(F)nc(N)n1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2193340808153152
HDKLUNNBNMCHAG-UHFFFAOYSA-N,HDKLUNNBNMCHAG,Cc1ccc(NC(=O)c2cncc(Br)c2)nc1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.3996618390083313
HDQNADUBSRAMAH-UHFFFAOYSA-N,HDQNADUBSRAMAH,Cc1cccc(NC(=S)NC2CCCCC2)n1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.0
HDUAAFYMMMHQCX-UHFFFAOYSA-N,HDUAAFYMMMHQCX,COC(=O)c1sccc1NC(=O)c1ccccc1F,geom_drugs,True,batch4,0.7445386648178101,0.0014113329816609,0.0479289107024669,0.1576079875230789
HDWOHNGEACXLBZ-UHFFFAOYSA-N,HDWOHNGEACXLBZ,C#CCCCc1nc2ccccc2c(=O)n1N,geom_drugs,True,batch4,1.0,0.0,0.0,0.4101094603538513
HEFFCQILGLLHQC-UHFFFAOYSA-N,HEFFCQILGLLHQC,Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2535970509052276
HEGQCRYRRSFCJW-UHFFFAOYSA-N,HEGQCRYRRSFCJW,O=C1Nc2c(ccc(Cl)c2Cl)C(=O)C1(F)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HEGWNXJQSXOTMK-UHFFFAOYSA-N,HEGWNXJQSXOTMK,O=S(=O)(Cc1ccccc1)N1CCc2ccccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HEUUEILDGDMXKY-UHFFFAOYSA-N,HEUUEILDGDMXKY,Cc1cccc(NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.0
HFKFPIBGRHYAPC-UHFFFAOYSA-O,HFKFPIBGRHYAPC,CC(NC(=O)C[n+]1cccc(Br)c1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3481706380844116
HFMXVXVFGOZHQL-UHFFFAOYSA-N,HFMXVXVFGOZHQL,CCC(C(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch4,0.47258260846138,0.0,0.0,0.269120991230011
HGGKTZONPOKNLF-UHFFFAOYSA-N,HGGKTZONPOKNLF,Cn1cncc1COC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.1047046333551406,0.1063496395945549,0.6050431728363037
HGIKUXPOATYUQZ-UHFFFAOYSA-N,HGIKUXPOATYUQZ,CC(C)(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HGKMUPQEYVFOFN-UHFFFAOYSA-N,HGKMUPQEYVFOFN,CCC(=O)Nc1c(C(N)=O)oc2ccccc12,geom_drugs,True,batch4,0.6938678622245789,0.0,0.0,0.6604002118110657
HGPQSESOCXUHDE-UHFFFAOYSA-N,HGPQSESOCXUHDE,CN1CCCC(OC(=O)c2cc(Cl)ccc2Cl)C1,geom_drugs,True,batch4,1.0,0.0378818549215793,0.0838442966341972,0.0
HGTBDLWIYIDEEH-XFFZJAGNSA-N,HGTBDLWIYIDEEH,CCc1ncc(/C=C2\C(=O)Nc3ccccc32)[nH]1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4448603093624115
HGWFEPCYNHINIM-UHFFFAOYSA-N,HGWFEPCYNHINIM,Cc1cc(NC(=O)Cc2ccsc2)ccc1Br,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HGXZSOPAHONQJE-UHFFFAOYSA-N,HGXZSOPAHONQJE,C=C1SC(=Nc2c(C)cc(C)cc2C)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2,geom_drugs,True,batch4,1.0,0.0511456318199634,0.0798927843570709,0.4757553040981293
HHHCOSJJWCSIRZ-UHFFFAOYSA-N,HHHCOSJJWCSIRZ,Cc1cnc(NC(=O)CCc2ccccc2)s1,geom_drugs,True,batch4,0.6201061010360718,0.0,0.0,0.2305103838443756
HHPIIZJILLCOBV-UHFFFAOYSA-N,HHPIIZJILLCOBV,NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F,geom_drugs,True,batch4,1.0,0.007585045415908,0.0116605991497635,0.404092401266098
HIBAOJAUGVEAKB-BQYQJAHWSA-N,HIBAOJAUGVEAKB,CC(C)(C)NC(=O)/C=C/c1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,0.8718238472938538,0.0040140566416084,0.010389088653028,0.0
HIGWAVKKFHWHFJ-UHFFFAOYSA-N,HIGWAVKKFHWHFJ,O=C1CN=C(c2ccc(F)cc2)c2oc3ccccc3c2N1,geom_drugs,True,batch4,0.8413913249969482,0.0,0.0,0.3997013866901397
HIMFTDSGLWYLKA-UHFFFAOYSA-N,HIMFTDSGLWYLKA,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2403736263513565
HIMNRRQRDQNAEN-UHFFFAOYSA-N,HIMNRRQRDQNAEN,O=C(CCl)Nc1ccccc1C(=O)c1ccccc1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.5845848917961121
HIXMCRHKCSDPDK-UHFFFAOYSA-N,HIXMCRHKCSDPDK,CC1(C(=O)NC2CCCCCCC2)CC1(Cl)Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.412259042263031
HJJMKURVBHLPRC-UHFFFAOYSA-N,HJJMKURVBHLPRC,S=C(Nc1ccccc1)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7988634705543518
HJLBBIMOIDHHIB-UHFFFAOYSA-N,HJLBBIMOIDHHIB,Cc1ccc(C)n1-c1ccc(C(=O)NN)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1904541701078415
HJRGCXWTEOVKLE-UHFFFAOYSA-N,HJRGCXWTEOVKLE,O=c1[nH]c(-c2ccccc2O)nc2c1CCCC2,geom_drugs,True,batch4,0.7676295638084412,0.0,0.0,0.0826080217957496
HJZYCOFRTLJCJY-UHFFFAOYSA-N,HJZYCOFRTLJCJY,CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C21CCCCC1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.4155617952346802
HJZZIOPSCRUBPL-UHFFFAOYSA-N,HJZZIOPSCRUBPL,CNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.0
HKAYRYPFJJPXFO-UHFFFAOYSA-N,HKAYRYPFJJPXFO,Cc1ccc(N=C(c2cccs2)N2CCOCC2)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0304467901587486,0.1282811909914016,0.1863496899604797
HKFRBBJLBRGTLM-UHFFFAOYSA-N,HKFRBBJLBRGTLM,CN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O,geom_drugs,True,batch4,0.8495286703109741,0.0074495635926723,0.1237446293234825,0.1887478977441787
HKHMRZZOMKKLQF-BQYQJAHWSA-N,HKHMRZZOMKKLQF,Cc1cc(NC(=O)/C=C/c2ccccc2)no1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.5827276110649109
HKLVXLJTGPHFMX-UHFFFAOYSA-N,HKLVXLJTGPHFMX,S=C(NCc1ccc(Cl)cc1)Nc1ccncc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HKRRDSFGTVCKDV-AUWJEWJLSA-N,HKRRDSFGTVCKDV,O=C(N/N=C\c1ccncc1)c1ccc(Cl)s1,geom_drugs,True,batch4,0.86733478307724,0.0,0.0,0.0
HKSKNTROGMGELW-UHFFFAOYSA-N,HKSKNTROGMGELW,Cc1cccc(NC(=O)Nc2ccc(F)cc2)n1,geom_drugs,True,batch4,0.6979365348815918,0.0155941322445869,0.0427697263658046,0.2465661168098449
HKTBXVWPCYZGQG-UHFFFAOYSA-N,HKTBXVWPCYZGQG,COC(=O)Cn1c2[n+](c3ccccc31)CC(O)CS2,geom_drugs,True,batch4,0.598231315612793,0.029886083677411,0.0546508394181728,0.4231930077075958
HKVGQXNULYMLRB-UHFFFAOYSA-N,HKVGQXNULYMLRB,O=C(Nc1cccc(F)c1)Nc1cnccn1,geom_drugs,True,batch4,0.520400881767273,0.018094178289175,0.0445532500743866,0.2996735870838165
HKYYHOAMSWLMTA-UHFFFAOYSA-N,HKYYHOAMSWLMTA,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccnc1,geom_drugs,True,batch4,0.92087322473526,0.0,0.0,0.7161899209022522
HLAFSNJRKZLMPT-UHFFFAOYSA-N,HLAFSNJRKZLMPT,NCc1ccccc1Sc1ccccc1CO,geom_drugs,True,batch4,1.0,0.069966934621334,0.1535858064889907,0.3859803378582001
HLAWSVVNHRAMSR-UHFFFAOYSA-N,HLAWSVVNHRAMSR,Cc1ccnc(NC(=O)c2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch4,0.9767688512802124,0.0,0.0,0.4952584207057953
HLKVWOSDISGZTF-UHFFFAOYSA-N,HLKVWOSDISGZTF,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)NC2c1cccs1,geom_drugs,True,batch4,0.520400881767273,0.0,0.0,0.5718938708305359
HLQYBTTZCBFSTF-UHFFFAOYSA-N,HLQYBTTZCBFSTF,Clc1ccc(C2=NN=C3COc4ccccc4N3C2)cc1,geom_drugs,True,batch4,0.9070757627487184,0.0859879627823829,0.098919928073883,0.5411040782928467
HLWNYANZZQSAKD-UHFFFAOYSA-N,HLWNYANZZQSAKD,Cn1cc(C(O)CN2CCCCC2)c2ccccc21,geom_drugs,True,batch4,1.0,0.0570747591555118,0.1285717040300369,0.7835273742675781
HMOUVTOOMLBCPQ-UHFFFAOYSA-N,HMOUVTOOMLBCPQ,O=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,0.7076653242111206,0.0350090488791465,0.0446069799363613,0.3910264670848846
HMRIXCDJNBCIKO-RMKNXTFCSA-N,HMRIXCDJNBCIKO,C/C(Cl)=C\COc1cc(C)nc2c(Br)cccc12,geom_drugs,True,batch4,0.7376774549484253,0.0002703763893805,0.1649937033653259,0.1190948635339737
HMWLHGJHPSGMEB-UHFFFAOYSA-N,HMWLHGJHPSGMEB,O=C(NCCc1ccccc1)c1cccc(Br)c1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.3694403767585754
HMYKUFFNKSBISJ-UHFFFAOYSA-N,HMYKUFFNKSBISJ,CC(NC(=O)c1cccc(Br)c1)c1ccccc1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.2527126371860504
HNLGEUYKJOBXHH-FRKPEAEDSA-N,HNLGEUYKJOBXHH,C/C(=N\Nc1ccc(F)cc1F)c1ccc(Br)s1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1735251396894455
HNPNHWDLKLBDBW-UHFFFAOYSA-N,HNPNHWDLKLBDBW,CCC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=S)c23)CO1,geom_drugs,True,batch4,0.9014156460762024,0.0,0.0,0.6811921000480652
HNUCZRIXNYRSNB-UHFFFAOYSA-N,HNUCZRIXNYRSNB,CN1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1,geom_drugs,True,batch4,0.8973469734191895,0.0305592399090528,0.141811728477478,0.6839244961738586
HNUOXQDRHLEXMA-UHFFFAOYSA-N,HNUOXQDRHLEXMA,CCOC(=O)C1Nc2ccc(Br)cc2C2C=CCC12,geom_drugs,True,batch4,0.6501182317733765,0.0188104026019573,0.0457129813730716,0.7911933064460754
HNVKPSDKBQBNDF-UHFFFAOYSA-N,HNVKPSDKBQBNDF,O=C(NC1CCCCCC1)c1ccc[nH]c1=S,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.6495805382728577
HOCMPYZCTOOHOQ-UHFFFAOYSA-N,HOCMPYZCTOOHOQ,O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1,geom_drugs,True,batch4,0.5974355936050415,0.0161024015396833,0.0487757995724678,0.0130193680524826
HOGNWCYMCMYORM-UHFFFAOYSA-N,HOGNWCYMCMYORM,O=C(NCc1ccncc1)c1cncc(Br)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HOMZGDHYHRTUAP-UHFFFAOYSA-O,HOMZGDHYHRTUAP,c1ccc(OCCN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch4,1.0,0.0205377824604511,0.0507885925471782,0.51519376039505
HOPIMRLEGMDEOG-UHFFFAOYSA-N,HOPIMRLEGMDEOG,CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.8280795812606812
HOPMCIZHPAOZNL-UHFFFAOYSA-O,HOPMCIZHPAOZNL,CCOC(=O)CN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch4,0.6979365348815918,0.0458358004689216,0.0464110597968101,0.5654650926589966
HOUVPZUJQIAZMU-UHFFFAOYSA-N,HOUVPZUJQIAZMU,COc1cccc(C2(O)C(=O)Nc3ccccc32)c1,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.6003205180168152
HOVRZQNHIWAQSR-OAHLLOKOSA-N,HOVRZQNHIWAQSR,S=C1NC[C@H](c2ccccc2)N1CC1CCCCC1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.4056705832481384
HPAGLMSDFXMTMX-UHFFFAOYSA-N,HPAGLMSDFXMTMX,Cc1ccc(NS(=O)(=O)c2cccs2)c(C)c1,geom_drugs,True,batch4,0.8235852122306824,0.0,0.0,0.6514253616333008
HPEMMDGYVADACB-SFQUDFHCSA-N,HPEMMDGYVADACB,CCN1/C(=C\C(=S)Nc2ccccc2)Sc2ccccc21,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.4166974127292633
HPGLBSZZIJWNOV-UHFFFAOYSA-N,HPGLBSZZIJWNOV,Cc1cc(Cl)cc(C)c1OCCn1ccnc1,geom_drugs,True,batch4,1.0,0.1178399175405502,0.1928611695766449,0.6522703766822815
HPIVQSYLMYADQE-UHFFFAOYSA-N,HPIVQSYLMYADQE,O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HPKFQCUDOHZVAZ-UHFFFAOYSA-N,HPKFQCUDOHZVAZ,O=C(c1ccco1)c1nc2c(n1O)CCCCC2,geom_drugs,True,batch4,0.86733478307724,0.0822376534342765,0.0832847505807876,0.3911348581314087
HPSJITMHRJUUMB-UHFFFAOYSA-N,HPSJITMHRJUUMB,C=CCNC(=O)c1csc(-c2ccccc2)n1,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.5559795498847961
HPVOAIARCOWASA-UHFFFAOYSA-N,HPVOAIARCOWASA,Fc1cccc(NC(=S)NNc2ccccc2)c1,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.7749159932136536
HPWMYRNWEOPAMY-UHFFFAOYSA-N,HPWMYRNWEOPAMY,COc1ccc(C)cc1NC(=O)c1ccoc1C,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.0
HPWXIQNJBDNUCU-UHFFFAOYSA-N,HPWXIQNJBDNUCU,CC1(C(=O)Nc2ccc3ccccc3c2)CC1(Br)Br,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.3142397999763489
HPXCFBWWDFUUDM-UHFFFAOYSA-N,HPXCFBWWDFUUDM,CN1CCC(N(C)C(=O)c2sc3cc(F)ccc3c2Cl)CC1,geom_drugs,True,batch4,1.0,0.0124861607328057,0.1387713253498077,0.2556599974632263
HPXZHPZIXRIFSJ-UHFFFAOYSA-N,HPXZHPZIXRIFSJ,O=C(NCc1ccc(Cl)cc1)c1ccncc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HQARCOHKWYFFES-UHFFFAOYSA-N,HQARCOHKWYFFES,Fc1ccc(NC(=S)NCc2ccccc2Cl)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HQGCMCIPRGYTET-VGOFMYFVSA-N,HQGCMCIPRGYTET,Fc1cccc(/C=N/Nc2ccc(Cl)nn2)c1,geom_drugs,True,batch4,0.7704821825027466,0.0,0.0,0.6128659248352051
HQJMILNSKHZGJL-UHFFFAOYSA-N,HQJMILNSKHZGJL,O=C(NCCc1ccncc1)c1ccccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HQMLHUIIWDZWGJ-UHFFFAOYSA-N,HQMLHUIIWDZWGJ,CC(C)(C)NCc1cc2ccccc2[nH]c1=O,geom_drugs,True,batch4,1.0,0.0599335767328739,0.1239883154630661,0.2559473216533661
HQRZNZVMYRWUSJ-UHFFFAOYSA-N,HQRZNZVMYRWUSJ,CC(C)CNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,0.7020052075386047,0.0373319201171398,0.0442859791219234,0.3310821652412414
HRNLIXWVLQJDGK-UHFFFAOYSA-N,HRNLIXWVLQJDGK,Cc1ccccc1C(=O)NC1CCCCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HRSANNODOVBCST-UHFFFAOYSA-O,HRSANNODOVBCST,CC(C)[NH2+]CC(O)c1ccc2ccccc2c1,geom_drugs,True,batch4,1.0,0.0443850830197334,0.1351971179246902,0.0
HSBJNCQQHMUVNX-UHFFFAOYSA-N,HSBJNCQQHMUVNX,O=C(CN1CCOCC1)Nc1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4716641008853912
HSIUCQNHPABEPI-UHFFFAOYSA-N,HSIUCQNHPABEPI,CC12CCC(C(=O)Nc3cccc4ccccc34)(C1Br)C2(C)C,geom_drugs,True,batch4,0.86733478307724,0.0,0.0,0.4143825173377991
HSKHNCGSHOEEOH-UHFFFAOYSA-O,HSKHNCGSHOEEOH,Cc1ccc([NH2+]C2=NCC(=O)N2C2CCCC2)cc1,geom_drugs,True,batch4,1.0,0.0331771746277809,0.0465363897383213,0.3929985165596008
HSUMTEXRZRJVAY-UHFFFAOYSA-N,HSUMTEXRZRJVAY,CSc1ccccc1NC(=O)c1cc(C)on1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.6964728236198425
HSVKCHIAGOIUCK-UHFFFAOYSA-N,HSVKCHIAGOIUCK,CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1,geom_drugs,True,batch4,1.0,0.0215771589428186,0.044510006904602,0.0
HSWJYBWHEHPWSP-UHFFFAOYSA-N,HSWJYBWHEHPWSP,Cc1ccc(NC(=O)c2cccc(F)c2)cc1O,geom_drugs,True,batch4,1.0,0.0,0.0,0.4998093843460083
HSZLBNWGPPCQRU-UHFFFAOYSA-N,HSZLBNWGPPCQRU,CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.3963031768798828
HTTAKXCLLOMRQG-UHFFFAOYSA-N,HTTAKXCLLOMRQG,CC(C)NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,geom_drugs,True,batch4,0.7976417541503906,0.0003014608228113,0.0116785345599055,0.2078165113925933
HUCJFAOMUPXHDK-UHFFFAOYSA-O,HUCJFAOMUPXHDK,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCC[NH2+]1,geom_drugs,True,batch4,1.0,0.1287252306938171,0.1506926864385604,0.3041243553161621
HUHMCKZAVYOKLH-UHFFFAOYSA-N,HUHMCKZAVYOKLH,Fc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1Cl,geom_drugs,True,batch4,0.7323927283287048,0.0,0.0,0.5102830529212952
HULYTUIHIFXMRP-UHFFFAOYSA-N,HULYTUIHIFXMRP,COC1CCCCC1Nc1cc(C)cc(C)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
HUQLWAMWGBOBTJ-UHFFFAOYSA-N,HUQLWAMWGBOBTJ,CCOc1ccccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch4,0.8535974025726318,0.0,0.0,0.1809818893671035
HUYFPEVZNOMRGY-UHFFFAOYSA-N,HUYFPEVZNOMRGY,CSc1nccc(Nc2ccccc2)c1C#N,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.1362112313508987
HVRMFTXLJODAPK-UHFFFAOYSA-N,HVRMFTXLJODAPK,COc1ccccc1CNC(=O)c1cccs1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6073945164680481
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HXAALNHUNDFNAG-UHFFFAOYSA-N,HXAALNHUNDFNAG,O=C(Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch4,0.8195165395736694,0.0424942374229431,0.0434515364468097,0.3388006091117859
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HXQSWNZTRYNMHL-UHFFFAOYSA-N,HXQSWNZTRYNMHL,O=C(NC1CCCc2ccccc21)c1cccc(Br)c1,geom_drugs,True,batch4,0.896551251411438,0.0,0.0,0.0
HYDICXCSGPQKDP-UHFFFAOYSA-N,HYDICXCSGPQKDP,Cc1nc2ccccn2c1C(=O)NC1CCCC1,geom_drugs,True,batch4,0.8495286703109741,0.0,0.0,0.602382242679596
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HYKNYFJFLPXZRE-UHFFFAOYSA-N,HYKNYFJFLPXZRE,Cc1cc(N2CCCN(C)CC2)nc2cc(Cl)ccc12,geom_drugs,True,batch4,1.0,0.0677850618958473,0.1253726482391357,0.8470727801322937
HYPZMDYXVOEUSD-UHFFFAOYSA-N,HYPZMDYXVOEUSD,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc(F)ccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.2919323742389679
HYTNMELRKNHNGH-UHFFFAOYSA-N,HYTNMELRKNHNGH,O=C(NCc1cccnc1)Nc1ccccc1F,geom_drugs,True,batch4,1.0,0.0426855981349945,0.0429386831820011,0.4026308059692383
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HYXUINOPKKGMQY-UHFFFAOYSA-N,HYXUINOPKKGMQY,CCc1ccccc1NC(=O)c1cc(C)no1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7502205967903137
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HZLDCQZUHQQYNN-UHFFFAOYSA-N,HZLDCQZUHQQYNN,CCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(C)N2,geom_drugs,True,batch4,0.6979365348815918,0.0232950113713741,0.0273911356925964,0.8115364909172058
HZNVLDCWAVIXRK-UHFFFAOYSA-N,HZNVLDCWAVIXRK,CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1,geom_drugs,True,batch4,0.8811323046684265,0.0005679752212017,0.1402798444032669,0.2537374198436737
HZSCIMKDZKAHBR-UHFFFAOYSA-N,HZSCIMKDZKAHBR,O=C(CSc1ncccn1)Nc1ccccc1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.4342618882656097
HZTJQCRBOFCVHW-UHFFFAOYSA-N,HZTJQCRBOFCVHW,COc1cccc(N2C(=O)CC(=O)NC2=O)c1,geom_drugs,True,batch4,0.86733478307724,0.022250885143876,0.0443043708801269,0.5586410760879517
HZXPHPDZJOIGJY-UHFFFAOYSA-O,HZXPHPDZJOIGJY,Cc1nc2c3ccccc3n(CC[NH+]3CCCCC3)c2s1,geom_drugs,True,batch4,0.6460495591163635,0.0094055794179439,0.1429807245731353,0.0
IAADKIICWQJUIN-UHFFFAOYSA-N,IAADKIICWQJUIN,CC(=O)c1c(Nc2cccc(F)c2)oc(C)cc1=O,geom_drugs,True,batch4,0.6967204213142395,0.0,0.0,0.1490099132061004
IABQANRJYXLDGH-UHFFFAOYSA-N,IABQANRJYXLDGH,Cc1n[nH]c(C)c1CS(=O)(=O)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3118625581264496
IAEWUQDQTKBPBV-UHFFFAOYSA-N,IAEWUQDQTKBPBV,O=C(NC1c2ccccc2-c2ccccc21)N1CCCCC1,geom_drugs,True,batch4,0.7020052075386047,0.0355840846896171,0.0430646054446697,0.5683449506759644
IAIJDORQFIWZAY-UHFFFAOYSA-N,IAIJDORQFIWZAY,COC(=O)Nc1cc(C)n(-c2ccccc2)n1,geom_drugs,True,batch4,1.0,0.015355440787971,0.0457362905144691,0.3216792345046997
IAROIMQWPVQUGD-UHFFFAOYSA-N,IAROIMQWPVQUGD,COc1cc(C(=S)N2CCC(C)CC2)ccc1O,geom_drugs,True,batch4,0.953302562236786,0.0,0.0,0.7459155321121216
IBBIDRLVXCGALA-ZHZULCJRSA-N,IBBIDRLVXCGALA,O=C1/C(=C\c2ccccc2)C2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,geom_drugs,True,batch4,0.3510026037693023,0.0599489696323871,0.1271123439073562,0.4543580710887909
IBJAMRWYBLZKQF-UHFFFAOYSA-O,IBJAMRWYBLZKQF,CC1CC[NH+](CC(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch4,1.0,0.0839644521474838,0.1274346709251403,0.9114011526107788
IBKYVTXZVCHLTO-UHFFFAOYSA-N,IBKYVTXZVCHLTO,CCN(C(=S)NCc1ccccc1)c1ccccc1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.5075490474700928
IBLNKMRFIPWSOY-FNORWQNLSA-N,IBLNKMRFIPWSOY,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.609473705291748
IBQUNDMMHJFCRV-UHFFFAOYSA-N,IBQUNDMMHJFCRV,Cc1ccn2c(NC3CCCCC3)c(C)nc2c1,geom_drugs,True,batch4,1.0,0.0514920055866241,0.1883332282304763,0.0
IBSDYJWYXHNYHM-UHFFFAOYSA-N,IBSDYJWYXHNYHM,CSc1ccc(Cl)c(C(=O)Nc2nccs2)c1,geom_drugs,True,batch4,0.9030070900917052,0.0,0.0,0.4209208488464355
IBULEBAFHVVDFS-UHFFFAOYSA-N,IBULEBAFHVVDFS,Cc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1,geom_drugs,True,batch4,0.6979365348815918,0.0001696753606665,0.0125471809878945,0.1798601746559143
IBYCYJFUEJQSMK-UHFFFAOYSA-N,IBYCYJFUEJQSMK,CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,geom_drugs,True,batch4,0.7076653242111206,0.0044991490431129,0.1030018925666809,0.1499708145856857
ICCIBPWTQSXQME-UHFFFAOYSA-N,ICCIBPWTQSXQME,FC(F)(F)c1cccc(NC(=S)N2CCCCCC2)c1,geom_drugs,True,batch4,1.0,0.0015248169656842,0.0115253934636712,0.5757529735565186
ICCQAANDDFNKEO-UHFFFAOYSA-O,ICCQAANDDFNKEO,C[NH+]1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1,geom_drugs,True,batch4,1.0,0.0635569244623184,0.1299376338720321,0.1376796662807464
ICJHVXXNJRHDMW-UHFFFAOYSA-N,ICJHVXXNJRHDMW,COc1cc(C)nc(NCc2ccccc2)n1,geom_drugs,True,batch4,0.9232904314994812,0.0,0.0,0.7054535746574402
ICJPSOWZOAYPBH-UHFFFAOYSA-N,ICJPSOWZOAYPBH,Cc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,geom_drugs,True,batch4,0.7457547783851624,0.0453080609440803,0.0804016441106796,0.4129304587841034
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ICLFWNYSGLYVBX-UHFFFAOYSA-N,ICLFWNYSGLYVBX,CC(C)(C)N=Cc1c(O)ccc2oc3c(c12)CCCC3,geom_drugs,True,batch4,0.9711086750030518,0.0030751747544854,0.1116428524255752,0.3340361714363098
ICRRYXOCBMBKIC-UHFFFAOYSA-N,ICRRYXOCBMBKIC,O=C1Nc2ccccc2C12NCCc1c2[nH]c2ccccc12,geom_drugs,True,batch4,0.7676295638084412,0.0,0.0,0.1859149187803268
ICSPQKHHLAUYRG-UHFFFAOYSA-N,ICSPQKHHLAUYRG,CN(Cc1ccccc1)C(=O)Nc1ccccc1,geom_drugs,True,batch4,1.0,0.0204175058752298,0.0429409220814704,0.0
ICTXHFFSOAJUMG-OQPPHWFISA-N,ICTXHFFSOAJUMG,C#C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,geom_drugs,True,batch4,1.0,0.0,0.0,0.1071422547101974
ICTXHFFSOAJUMG-UHFFFAOYSA-N,ICTXHFFSOAJUMG,C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C,geom_drugs,True,batch4,1.0,0.0,0.0,0.8426090478897095
ICVYGGAAFWNBFD-UHFFFAOYSA-N,ICVYGGAAFWNBFD,CCc1c(C(=O)Nc2ccncc2)csc1C,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.7210394144058228
IDAJIKLPFGRPLS-UHFFFAOYSA-N,IDAJIKLPFGRPLS,CN1CC(C(=O)Nc2ccc(F)c(Cl)c2)CC1=O,geom_drugs,True,batch4,0.8235852122306824,0.0,0.0,0.5180004239082336
IDBRDJFOFNLZRV-XNTDXEJSSA-N,IDBRDJFOFNLZRV,O=C(N/N=C/c1ccncc1)c1ccccc1,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.3622402846813202
IDBXZOQWCPFYCP-UHFFFAOYSA-N,IDBXZOQWCPFYCP,Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.4201535582542419
IDGJAOSBVMWCRL-UHFFFAOYSA-N,IDGJAOSBVMWCRL,COc1ccc2oc(C(=O)C3CC3)c(N)c2c1,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.5463067889213562
IDJDZSAMQSDSRY-UHFFFAOYSA-N,IDJDZSAMQSDSRY,O=C(C1CC1)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch4,0.9220743179321288,0.0187138020992279,0.0901952013373375,0.2850401699542999
IDNLDKVZUUKPKO-UHFFFAOYSA-N,IDNLDKVZUUKPKO,O=[N+]([O-])c1cccc2c(N3CCCC3)ccnc12,geom_drugs,True,batch4,0.7676295638084412,0.0917880162596702,0.0933026522397995,0.4243449866771698
IDOBWAUYSIECOT-FKVCUQLRSA-N,IDOBWAUYSIECOT,Cc1ccc(/C=C2/NC(=O)[C@H](C)NC2=O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2456561028957367
IDTMRCPASQNQIV-UHFFFAOYSA-N,IDTMRCPASQNQIV,Cc1ccc(CNC(=S)N2CCOCC2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5287083983421326
IDYXWUNHHTZQSB-UHFFFAOYSA-O,IDYXWUNHHTZQSB,CCOC(=O)C1Cc2c([nH]c3ccccc23)C[NH2+]1,geom_drugs,True,batch4,1.0,0.0099399974569678,0.0445143915712833,0.90236496925354
IECQTUZJASSLGZ-UHFFFAOYSA-N,IECQTUZJASSLGZ,CNC(=O)N(C1=NCC(C)(C)S1)c1ccc(F)c(Cl)c1,geom_drugs,True,batch4,0.7323927283287048,0.0231969971209764,0.0437066294252872,0.6241092681884766
IEHLYXZIMXYSLV-UHFFFAOYSA-N,IEHLYXZIMXYSLV,CCC(C)Cn1c(C(C)O)nc2ccccc21,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.7440253496170044
IEOBQTYHOHTUKL-UHFFFAOYSA-O,IEOBQTYHOHTUKL,COc1ccc2c(C)cc([NH+]3CCCCCC3)nc2c1,geom_drugs,True,batch4,1.0,0.0407983176410198,0.1263817846775055,0.2659232020378113
IEWRIQZTHLJNLC-UHFFFAOYSA-N,IEWRIQZTHLJNLC,Fc1ccc(-n2[nH]nnc2=S)cc1N1CCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4818436801433563
IFFMMOZQOFTFJC-UHFFFAOYSA-N,IFFMMOZQOFTFJC,Cc1noc(C(=O)Nc2ccc(F)c(Cl)c2)c1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.5089917182922363
IFFPFULEVXOTLS-UHFFFAOYSA-N,IFFPFULEVXOTLS,N#CC1=C(N)N(c2ccc(Cl)c(Cl)c2)C(=O)C1,geom_drugs,True,batch4,0.7692810893058777,0.0,0.0,0.8167126178741455
IFIXUEROBQQWRK-XFFZJAGNSA-N,IFIXUEROBQQWRK,Cc1c(/C=C2\NC(=O)NC2=O)c2ccccc2n1C,geom_drugs,True,batch4,0.59416264295578,0.0197575148195028,0.0427025444805622,0.0
IGCMIVVIDBZYRE-UHFFFAOYSA-N,IGCMIVVIDBZYRE,Cc1cccc(NC(=O)Nc2ccccc2)n1,geom_drugs,True,batch4,0.6719930768013,0.011051520705223,0.0441955775022506,0.0
IGWBPWFSILJXIL-RIYZIHGNSA-N,IGWBPWFSILJXIL,Cc1nc(Cl)cc(N/N=C/c2ccccc2)n1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.0
IGZARWTXAVRPBO-UHFFFAOYSA-N,IGZARWTXAVRPBO,COc1cc(C)c(CN2CCSCC2)cc1C,geom_drugs,True,batch4,1.0,0.0312379319220781,0.0627558231353759,0.0
IHENSEAMJPFLTB-UHFFFAOYSA-N,IHENSEAMJPFLTB,CC(C)c1ccc[n+](-c2nc([O-])sc2C=O)c1,geom_drugs,True,batch4,0.9751774072647096,0.0447338297963142,0.084928460419178,0.484665036201477
IHEOHRXLPNPFTP-UHFFFAOYSA-N,IHEOHRXLPNPFTP,O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.0
IHGRXBMSSFFTJL-UHFFFAOYSA-N,IHGRXBMSSFFTJL,CCOC(=O)c1c(C)[nH]c2cc(Br)c(O)cc12,geom_drugs,True,batch4,0.9711086750030518,0.0207901801913976,0.0461992919445037,0.5848456621170044
IHJRGLJPMFWIJC-UHFFFAOYSA-N,IHJRGLJPMFWIJC,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1Br,geom_drugs,True,batch4,1.0,0.000150590611156,0.009899484924972,0.2113963961601257
IHTGWHZTCSJXTB-UHFFFAOYSA-O,IHTGWHZTCSJXTB,O=C(C[NH+]1CCCCCC1)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch4,1.0,0.0321418307721614,0.0911593958735466,0.0
IHYXFEQUMJLZCS-UHFFFAOYSA-N,IHYXFEQUMJLZCS,Cc1c(C(=O)Nc2ccc(Br)cc2)cnn1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.4866123795509338
IIAHUDXQGBQWKX-UHFFFAOYSA-N,IIAHUDXQGBQWKX,O=C(Nc1ccccc1)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,0.7721186280250549,0.0128936469554901,0.0278885867446661,0.0
IIPMLJBBBLAPFA-UHFFFAOYSA-N,IIPMLJBBBLAPFA,COc1ccc(C2(C)CC(C)(C)Nc3ccccc32)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.3308628499507904
IJDVDZUKMOBGCV-XFXZXTDPSA-N,IJDVDZUKMOBGCV,O=C1NC(=Nc2ccccc2)S/C1=C\c1cccs1,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.148568108677864
IJHNSHDBIRRJRN-HNNXBMFYSA-N,IJHNSHDBIRRJRN,CN(C)CC[C@@H](c1ccccc1)c1ccccn1,geom_drugs,True,batch4,0.9711086750030518,0.010630358941853,0.1307071447372436,0.2231291383504867
IJHNSHDBIRRJRN-UHFFFAOYSA-O,IJHNSHDBIRRJRN,C[NH+](C)CCC(c1ccccc1)c1ccccn1,geom_drugs,True,batch4,0.94516521692276,0.0303080305457115,0.1361656635999679,0.4092550277709961
IJLXJHPYXFJFGG-UHFFFAOYSA-N,IJLXJHPYXFJFGG,CCc1sc(NC(C)=O)nc1-c1ccccc1,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.5765416622161865
IJMYHULESCDKQC-UHFFFAOYSA-N,IJMYHULESCDKQC,Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1,geom_drugs,True,batch4,0.9410965442657472,0.0,0.0,0.0
IJNNTWLTTFJSLW-UHFFFAOYSA-N,IJNNTWLTTFJSLW,CC1(C)CC(=O)C=C(Nc2cccc(O)c2)C1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.3577437698841095
IJQKKPJSAKNJRZ-SEYXRHQNSA-N,IJQKKPJSAKNJRZ,N#C/C(C(=O)Oc1ccccc1)=C1\C=CC=CN1,geom_drugs,True,batch4,1.0,0.015921875834465,0.0466934517025947,0.8493004441261292
IJXWBKXSRPGRBD-UHFFFAOYSA-O,IJXWBKXSRPGRBD,CC(=O)c1c(C)c2c(n1CC[NH+](C)C)CCCC2,geom_drugs,True,batch4,0.8235852122306824,0.02904206328094,0.1384743452072143,0.5821642279624939
IJZSERPYFFEIBD-UHFFFAOYSA-N,IJZSERPYFFEIBD,O=C(Cn1cccc1)NC1CCCc2ccccc21,geom_drugs,True,batch4,0.6241747736930847,0.0,0.0,0.596049427986145
IKJBNYYKWPKOGV-UHFFFAOYSA-N,IKJBNYYKWPKOGV,Cc1ccc(C=NCc2ccncc2)c(O)c1,geom_drugs,True,batch4,0.8714034557342529,0.1303297579288482,0.1445277482271194,0.0
IKOCSGRSAAJWJI-UHFFFAOYSA-N,IKOCSGRSAAJWJI,Cc1cccc(C)c1N1CCN(c2c(C)cccc2C)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7798476219177246
IKSGNXSKFBMJLS-UHFFFAOYSA-N,IKSGNXSKFBMJLS,CC1C(=O)CC(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch4,1.0,0.0152229201048612,0.1344900131225586,0.0
ILMQCIQWYBOPLV-UHFFFAOYSA-N,ILMQCIQWYBOPLV,S=C(Nc1ccc(Br)cc1)NC1CCCCC1,geom_drugs,True,batch4,0.7230842709541321,0.0,0.0,0.2102773338556289
ILNVVIJGPYGPJG-UHFFFAOYSA-N,ILNVVIJGPYGPJG,N#Cc1ccc(C(=O)Nc2ccncc2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
ILRBNIWYTJOMCX-UHFFFAOYSA-N,ILRBNIWYTJOMCX,CCCc1nc2n[nH]c(N)c2c2c1CCCC2,geom_drugs,True,batch4,0.7238799929618835,0.0,0.0,0.3977304399013519
ILRZDTPFHHAMMM-UHFFFAOYSA-N,ILRZDTPFHHAMMM,COC(=O)c1sccc1NC(=O)c1ccccc1,geom_drugs,True,batch4,0.6719930768013,7.119300425983965e-05,0.0466238521039485,0.0
ILSAONGGBDPOMC-UHFFFAOYSA-N,ILSAONGGBDPOMC,Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.6095773577690125
ILXYTNOIJYJRNH-UHFFFAOYSA-N,ILXYTNOIJYJRNH,O=C(CSc1ccccc1)NCc1ccccc1,geom_drugs,True,batch4,0.9232904314994812,0.0,0.0,0.5834951996803284
IMQFKJAIUBQTNX-UHFFFAOYSA-N,IMQFKJAIUBQTNX,Cc1cccc(OCc2nc(C)cc(=O)[nH]2)c1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.3103461265563965
IMSSROKUHAOUJS-MJCUULBUSA-N,IMSSROKUHAOUJS,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,geom_drugs,True,batch4,1.0,0.0,0.0,0.0342732518911361
IMSTVEXGLICUCU-UHFFFAOYSA-O,IMSTVEXGLICUCU,Cc1ccn2c([NH2+]C3CCCC3)c(-c3cccs3)nc2c1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.0
INDHBOLSKUAZOG-UHFFFAOYSA-N,INDHBOLSKUAZOG,CCOC(=O)NNc1cc(C(F)(F)F)ccn1,geom_drugs,True,batch4,0.4985260963439941,0.0086120953783392,0.028576623648405,0.2741351425647735
INHHDECYXVWPQT-UHFFFAOYSA-N,INHHDECYXVWPQT,Cc1ccc(C)c(Cc2c(C)nc(C)[nH]c2=O)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4901588559150696
INHLZZBBRVWNPB-UHFFFAOYSA-N,INHLZZBBRVWNPB,CC(C)(C)CC(C)(C)NC(=O)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5617280602455139
INJKOAVJNCZLQI-UHFFFAOYSA-N,INJKOAVJNCZLQI,O=S1(=O)CC2SC(=S)N(Cc3ccccc3)C2C1,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.196163073182106
INWLQCZOYSRPNW-CYBMUJFWSA-N,INWLQCZOYSRPNW,Cc1cccc(C)c1NC(=O)[C@H]1CCCCN1C,geom_drugs,True,batch4,1.0,0.1433337181806564,0.1537534296512603,0.8881451487541199
INWLQCZOYSRPNW-UHFFFAOYSA-O,INWLQCZOYSRPNW,Cc1cccc(C)c1NC(=O)C1CCCC[NH+]1C,geom_drugs,True,batch4,1.0,0.1433337181806564,0.1537534296512603,0.8881451487541199
IORKMUFUDJDTLF-UHFFFAOYSA-N,IORKMUFUDJDTLF,Cc1cc(C(=O)NC(C)C2CC2)c(Cl)cc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
IOZQXKIDAGBIQL-UHFFFAOYSA-N,IOZQXKIDAGBIQL,O=C(CSc1ccccc1)NC1CCCCC1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.0
IPDWHVNMRYFCAU-UHFFFAOYSA-N,IPDWHVNMRYFCAU,Cc1cccc(NCc2cc(Cl)ccc2O)n1,geom_drugs,True,batch4,0.9711086750030518,0.1623331010341644,0.1624346673488617,0.0
IPGTXKITVRJXEC-UHFFFAOYSA-N,IPGTXKITVRJXEC,CC(C)C1Nc2ccc(C(=O)O)cc2C2C=CCC21,geom_drugs,True,batch4,0.59416264295578,0.0,0.0,0.7685054540634155
IPPDSHNCGAYDJL-UHFFFAOYSA-N,IPPDSHNCGAYDJL,Cc1cccc(C)c1NC(=O)N1CC(C)OC(C)C1,geom_drugs,True,batch4,1.0,0.0173178426921367,0.0369410514831543,0.0
IPRVEXLJEPGCPC-UHFFFAOYSA-N,IPRVEXLJEPGCPC,CCC1CCCCN1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0215556696057319,0.0433366410434246,0.0
IPSWVQZNJAEOMA-MHWRWJLKSA-N,IPSWVQZNJAEOMA,C/C(=N\Nc1ccc(Cl)cc1)c1ccncc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5829015374183655
IPXNUUZMZKXWFB-UHFFFAOYSA-N,IPXNUUZMZKXWFB,O=C(Nc1cc2c(cc1Br)OCCO2)c1cccs1,geom_drugs,True,batch4,0.8487329483032227,0.0,0.0,0.2513509094715118
IQDLJPXMBFQARP-UHFFFAOYSA-N,IQDLJPXMBFQARP,CCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,geom_drugs,True,batch4,0.7279486656188965,0.0,0.0,0.3554183542728424
IQGOWYFXCFHXNR-UHFFFAOYSA-N,IQGOWYFXCFHXNR,O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCCO1,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.0
IQUZNPSLIKHYMV-UHFFFAOYSA-N,IQUZNPSLIKHYMV,Cc1cc2ccccc2n1CCNC(=O)C(C)C,geom_drugs,True,batch4,1.0,0.0,0.0,0.465798556804657
IQXQZEYNEDCXDV-UHFFFAOYSA-N,IQXQZEYNEDCXDV,O=C1CCCC2=C1C(c1ccncc1)Nc1ccccc1N2,geom_drugs,True,batch4,0.8454599976539612,0.0079329907894134,0.1756151616573333,0.886965274810791
IQZPEFTWPLGMGB-UHFFFAOYSA-N,IQZPEFTWPLGMGB,c1ccc(CSC2=NNC(c3ccccn3)S2)cc1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.488490879535675
IQZQDGIWGKOBJY-UHFFFAOYSA-N,IQZQDGIWGKOBJY,COc1ccc(CNC(=O)c2cccs2)cc1,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.0
IRBOKGATWGEYCX-UHFFFAOYSA-N,IRBOKGATWGEYCX,CCC(C(=O)Nc1cccnc1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5913822054862976
IRDKMDXASZJVNI-UHFFFAOYSA-N,IRDKMDXASZJVNI,CC(=O)Nc1ccccc1OCc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3555716872215271
IRDUHPSVEBCHJM-GHRIWEEISA-N,IRDUHPSVEBCHJM,N/N=C(\c1ccccc1)c1cc(Br)ccc1N,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.7449951171875
IRTGKTQKAKFVCV-UHFFFAOYSA-N,IRTGKTQKAKFVCV,Oc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch4,0.6201061010360718,0.0,0.0,0.5961410999298096
ISDVMULICLJJBN-UHFFFAOYSA-N,ISDVMULICLJJBN,O=S1(=O)N=C2CCCN2C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch4,0.8333140015602112,0.0002597242419142,0.1958370506763458,0.010829834267497
ISEKSXKHQRZFJA-UHFFFAOYSA-N,ISEKSXKHQRZFJA,O=C1NC2=C(C(=O)c3ccccc32)C(c2ccccc2)N1,geom_drugs,True,batch4,0.7676295638084412,0.0075956927612423,0.042064681649208,0.5215098261833191
ISPACVVZRNDVLR-UHFFFAOYSA-N,ISPACVVZRNDVLR,CN1CCC2(CC1)CC(NC=O)c1ccccc1O2,geom_drugs,True,batch4,1.0,0.1224058791995048,0.1269157528877258,0.0856385752558708
ITLUALADFBZOPF-GHRIWEEISA-N,ITLUALADFBZOPF,Cc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2,geom_drugs,True,batch4,1.0,0.0190899930894374,0.1156782507896423,0.3022966980934143
ITPMSHNRTCOEDL-UHFFFAOYSA-N,ITPMSHNRTCOEDL,COc1ccc(Cl)cc1NC(=S)N1CCOCC1,geom_drugs,True,batch4,0.6079601049423218,0.0,0.0,0.5466020703315735
ITWNYYGBHNCFGS-UHFFFAOYSA-N,ITWNYYGBHNCFGS,CC(=O)c1sc(Nc2cccc(C)c2)nc1C,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.0
IUKPEFZJTMBDAF-UHFFFAOYSA-N,IUKPEFZJTMBDAF,CP(=O)(Nc1ccccc1)Oc1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0145067693665623,0.0304711889475584,0.0
IULCOBQYDHLXTF-UHFFFAOYSA-N,IULCOBQYDHLXTF,Cc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.2070209085941314
IUMMHAKYCBGADK-UHFFFAOYSA-N,IUMMHAKYCBGADK,CCC(NC(=O)C1CCCO1)c1ccccc1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.251837283372879
IUQFASBFPJNXNL-UHFFFAOYSA-N,IUQFASBFPJNXNL,c1ccc2c(CNC3CCCCCC3)c[nH]c2c1,geom_drugs,True,batch4,1.0,0.1361996680498123,0.1422435939311981,0.6849051713943481
IVDIDHIMBGGTNA-UHFFFAOYSA-N,IVDIDHIMBGGTNA,COc1ccc2c(c1)CCN1C2CCN2C(=O)CCC21,geom_drugs,True,batch4,1.0,0.0298852678388357,0.1234793663024902,0.0
IVPFPQXQQLRYFS-UHFFFAOYSA-N,IVPFPQXQQLRYFS,COc1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2945714294910431
IVQFDKONCZDYQJ-UHFFFAOYSA-N,IVQFDKONCZDYQJ,Cc1ccc(NC(=O)Nc2cccc(F)c2)nc1,geom_drugs,True,batch4,0.7716982960700989,0.0403033159673213,0.0435811430215835,0.3796362578868866
IVVPXPMIOXBGHM-UHFFFAOYSA-N,IVVPXPMIOXBGHM,O=C(Nc1cccnc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.3073599636554718
IVXAOIULAWZCPH-UHFFFAOYSA-N,IVXAOIULAWZCPH,CC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,geom_drugs,True,batch4,0.7498234510421753,4.987711872672662e-05,0.1714097410440445,0.0634102821350097
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KXLNUNZSPLVKFM-UHFFFAOYSA-N,KXLNUNZSPLVKFM,Cn1c(=O)cc(N)n(Cc2ccccc2)c1=O,geom_drugs,True,batch4,0.7716982960700989,0.0201764944940805,0.0438854210078716,0.5864378809928894
KXMVAXLDAZPGOL-MDZDMXLPSA-N,KXMVAXLDAZPGOL,C/C(=C\C(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.1917410641908645
KXUWWMFEWAJUGE-POHAHGRESA-N,KXUWWMFEWAJUGE,O=C1CS/C(=C\S(=O)(=O)c2ccc(Cl)cc2)N1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.5147466659545898
KXZXVMGRGJASPU-UHFFFAOYSA-N,KXZXVMGRGJASPU,CC1CCCCN1Cc1c(C#N)c2ccccc2n1C,geom_drugs,True,batch4,1.0,0.0413732379674911,0.0989101529121398,0.7999688386917114
KYQQNZSTHWBUBL-UHFFFAOYSA-N,KYQQNZSTHWBUBL,O=C(Nc1ccccc1Cl)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch4,0.8811323046684265,0.0,0.0,0.2582124769687652
KYZWFXSCKYQHNK-UHFFFAOYSA-N,KYZWFXSCKYQHNK,CN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,geom_drugs,True,batch4,0.7676295638084412,0.000580090098083,0.1339374184608459,0.0486730597913265
KZBOIOQJLHOHLH-UHFFFAOYSA-N,KZBOIOQJLHOHLH,Cc1occc1C(=O)Nc1nnc(C(F)(F)F)s1,geom_drugs,True,batch4,0.5208212733268738,0.0075473529286682,0.0116810025647282,0.6904365420341492
KZDFOOLFZQGHQL-UHFFFAOYSA-N,KZDFOOLFZQGHQL,Cc1ccc(C(=O)OC2CN3CCC2CC3)cc1,geom_drugs,True,batch4,1.0,0.0895396843552589,0.0909595191478729,0.4583947658538818
KZPVEBBAZBHOLE-UHFFFAOYSA-N,KZPVEBBAZBHOLE,CCC(C)NC(=O)c1csc2c1CCCCC2,geom_drugs,True,batch4,0.949233889579773,0.0,0.0,0.0
KZPZXFXAVGYAOS-UHFFFAOYSA-N,KZPZXFXAVGYAOS,Fc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1,geom_drugs,True,batch4,0.9698926210403442,0.0,0.0,0.4422297775745392
KZWRDATYTAUNON-UHFFFAOYSA-N,KZWRDATYTAUNON,Cc1ccccc1CNC(=O)Nc1cccs1,geom_drugs,True,batch4,0.9711086750030518,0.0246273409575223,0.043997373431921,0.7831620573997498
KZXQXTDOCLCJJN-UHFFFAOYSA-N,KZXQXTDOCLCJJN,CN(C)CCNC(=S)Nc1ccc(F)c(F)c1F,geom_drugs,True,batch4,0.9196421504020692,0.1435404419898986,0.1465956270694732,0.7455364465713501
KZYPKZIQOMGIAS-UHFFFAOYSA-N,KZYPKZIQOMGIAS,O=C(NCCCc1ccccc1)c1cccs1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3523179590702057
LABPTVBJROJJKY-ATVHPVEESA-N,LABPTVBJROJJKY,C/C(=N/O)c1cccc(N2Cc3ccccc3C2)c1,geom_drugs,True,batch4,1.0,0.0051962914876639,0.142023891210556,0.1636628210544586
LAHAHKMDUHNXDH-UHFFFAOYSA-O,LAHAHKMDUHNXDH,[NH3+]CC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2,geom_drugs,True,batch4,1.0,0.096146322786808,0.1432523429393768,0.3304323554039001
LAMZPKZHSUXRJR-UHFFFAOYSA-N,LAMZPKZHSUXRJR,Cc1ccc(NC(=O)OCc2cccs2)cc1,geom_drugs,True,batch4,0.8195165395736694,0.019574599340558,0.0460058897733688,0.7467724084854126
LAZAFFWMQHRUGW-UHFFFAOYSA-N,LAZAFFWMQHRUGW,CC1CCN(C(=S)NC(=O)c2ccco2)CC1,geom_drugs,True,batch4,0.8276538848876953,0.0,0.0,0.0
LBDUZHZSJNMCHP-UHFFFAOYSA-N,LBDUZHZSJNMCHP,CC1(C)CC(=O)C(c2c[nH]c3ccccc23)C(=O)C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7758026719093323
LBHLJWODUOZZNM-UHFFFAOYSA-N,LBHLJWODUOZZNM,CCOc1ccccc1C1NC(=O)c2ccccc2O1,geom_drugs,True,batch4,1.0,0.0,0.0,0.9608618021011353
LBKFAECMCXHSCO-UHFFFAOYSA-N,LBKFAECMCXHSCO,O=[n+]1cc(-c2ccc(Br)cc2)n([O-])c2c1CCC2,geom_drugs,True,batch4,0.9703129529953004,0.0704255849123001,0.1661925911903381,0.048271432518959
LBYLWVJXRNLRAP-UHFFFAOYSA-N,LBYLWVJXRNLRAP,Cn1cccc1CNC(=S)Nc1ccccc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.4966538250446319
LBZDXFSGDLAAAZ-UHFFFAOYSA-N,LBZDXFSGDLAAAZ,Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1,geom_drugs,True,batch4,1.0,0.0157468505203723,0.143066868185997,0.1157398223876953
LCEPJUAKQLLHMW-UHFFFAOYSA-N,LCEPJUAKQLLHMW,CC1CN(C(=S)Nc2cccc(Cl)c2Cl)CC(C)O1,geom_drugs,True,batch4,0.92087322473526,0.0,0.0,0.0
LCLUUGCROVAZTI-UHFFFAOYSA-N,LCLUUGCROVAZTI,Cc1ccc(O)c(NC(=O)C2CCCCC2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.8304489850997925
LCMGGQOQMSENQL-UHFFFAOYSA-N,LCMGGQOQMSENQL,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCl,geom_drugs,True,batch4,1.0,0.0022527696564793,0.0472312271595001,0.317452996969223
LCUHUDGTVFKIKD-UHFFFAOYSA-N,LCUHUDGTVFKIKD,Cc1cc(C(F)(F)F)nc(NCc2ccc(F)cc2)n1,geom_drugs,True,batch4,0.7964256405830383,0.0010085382964462,0.0119890831410884,0.6444406509399414
LCUSVCYASSNLAG-UHFFFAOYSA-N,LCUSVCYASSNLAG,CC(C)(C)NC(=S)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.152051955461502
LCVCYCMPOLBEGN-UHFFFAOYSA-N,LCVCYCMPOLBEGN,COc1ccccc1NC(=O)c1nn(C)cc1Br,geom_drugs,True,batch4,0.8227894902229309,0.0,0.0,0.0
LCVNFUOIXPMOHT-UHFFFAOYSA-N,LCVNFUOIXPMOHT,COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O,geom_drugs,True,batch4,0.8292453289031982,0.0024586713407188,0.0474943481385707,0.1085496991872787
LCXVGNOQGLAQCQ-UHFFFAOYSA-N,LCXVGNOQGLAQCQ,CN(C)c1ccc(C(=S)N2CCCCCC2)cc1,geom_drugs,True,batch4,0.949233889579773,0.0,0.0,0.2204352766275406
LDNKAUVRBKIPQG-UHFFFAOYSA-N,LDNKAUVRBKIPQG,O=C(Nc1cccnc1)C1OCCc2ccccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
LEGBHXGPDYDBEO-UHFFFAOYSA-N,LEGBHXGPDYDBEO,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1Cl,geom_drugs,True,batch4,0.93301922082901,0.0,0.0,0.5592479705810547
LEPBHAAYNPPRRA-WMZHIEFXSA-O,LEPBHAAYNPPRRA,C[NH+]1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1,geom_drugs,True,batch4,0.8932783007621765,0.000135451220558,0.1423547565937042,0.5884689092636108
LETGFRZUYFTHIV-UHFFFAOYSA-N,LETGFRZUYFTHIV,COc1ccc2[nH]c3c4c(ccc3c2c1)C(=O)C=CC4=O,geom_drugs,True,batch4,0.9889147877693176,0.0,0.0,0.0
LEXFIAKJDWERHI-UHFFFAOYSA-N,LEXFIAKJDWERHI,Cc1n[nH]c(=O)nc1NCc1ccccc1Cl,geom_drugs,True,batch4,1.0,0.0375326089560985,0.0462989956140518,0.3431343734264374
LEZRZQWCQCVNNC-UHFFFAOYSA-N,LEZRZQWCQCVNNC,CSC1=C(C#N)C(c2sccc2C)CC(=O)N1,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.5378872752189636
LFJPUUDNDPSUCF-UHFFFAOYSA-N,LFJPUUDNDPSUCF,CC1CN(C(=O)c2ccccc2)c2ccccc2NC1=O,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.6487236022949219
LFMNJMFZGDAIFX-UHFFFAOYSA-N,LFMNJMFZGDAIFX,CSc1ccccc1C(=O)NC1CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5763601064682007
LFQKSSGMPCWSPD-UHFFFAOYSA-N,LFQKSSGMPCWSPD,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,geom_drugs,True,batch4,0.7198113203048706,0.0003289296291768,0.0431906729936599,0.0762596875429153
LGCMKPRGGJRYGM-UHFFFAOYSA-N,LGCMKPRGGJRYGM,O=C(Nc1ccc(O)cc1)c1ccccc1O,geom_drugs,True,batch4,1.0,0.0,0.0,0.4501577913761139
LGCZJVPKBJERHW-UHFFFAOYSA-N,LGCZJVPKBJERHW,OC1CCCN(C(=S)NCc2ccccc2)C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.760272204875946
LGFBGYAWBRSPFU-UHFFFAOYSA-N,LGFBGYAWBRSPFU,COc1ccc2nc(C)c3c(c2c1)OC(C(C)(Cl)Br)C3,geom_drugs,True,batch4,0.8932783007621765,0.0256719700992107,0.1566713154315948,0.0763283371925354
LGJAUWFVNZRRPH-UHFFFAOYSA-N,LGJAUWFVNZRRPH,COc1ccccc1NC(=S)N1CC(C)(C)C1=O,geom_drugs,True,batch4,0.6501182317733765,0.0,0.0,0.0
LGKXKXHLMZBIGB-UHFFFAOYSA-O,LGKXKXHLMZBIGB,CC[NH2+]c1c2c(nc3ccccc13)CC(C)(C)CC2=O,geom_drugs,True,batch4,1.0,0.1366742998361587,0.1511476933956146,0.5153916478157043
LGUKWTNLJSRKCG-UHFFFAOYSA-N,LGUKWTNLJSRKCG,Cc1ccc(NC(=S)N2CCN(C)CC2)c(C)c1,geom_drugs,True,batch4,1.0,0.0584319308400154,0.1414213925600052,0.6797446012496948
LHAJLOFSQCXZLO-UHFFFAOYSA-N,LHAJLOFSQCXZLO,COC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,geom_drugs,True,batch4,1.0,0.0097946217283606,0.0287848766893148,0.0
LHBPVAZBQPJKSL-UHFFFAOYSA-N,LHBPVAZBQPJKSL,Cc1ccccc1S(=O)(=O)N1CCN(C)CC1,geom_drugs,True,batch4,1.0,0.054910983890295,0.1409762501716613,0.2743210196495056
LHJFPOXAUPTDKB-UHFFFAOYSA-N,LHJFPOXAUPTDKB,Cc1nnsc1C(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.2645957171916961
LIHCHNCKGJOZKD-FTAMUGHTSA-N,LIHCHNCKGJOZKD,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CCC2=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.3220468759536743
LIKDGODLSLTXFU-CMDGGOBGSA-N,LIKDGODLSLTXFU,O=C(/C=C/c1ccccc1)Nc1cccnc1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.3745503723621368
LILYYYSAGRRUOV-UHFFFAOYSA-N,LILYYYSAGRRUOV,Cc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
LISUDWGNQOAYJR-UHFFFAOYSA-O,LISUDWGNQOAYJR,CC(c1ccccc1C(O)c1ccccc1)[NH+](C)C,geom_drugs,True,batch4,0.9192217588424684,0.0301437005400657,0.1249808445572853,0.3134217262268066
LIUPOMCHGNRTGS-UHFFFAOYSA-N,LIUPOMCHGNRTGS,Cc1cccc(NC(=S)N2CCC(O)CC2)c1C,geom_drugs,True,batch4,0.9232904314994812,0.0,0.0,0.0855690464377403
LIXUVTQYCRSIET-ONEGZZNKSA-N,LIXUVTQYCRSIET,CN(C)c1ccc(/C=C/c2ccncc2)cc1,geom_drugs,True,batch4,1.0,0.0025453935377299,0.1763391494750976,0.4693791568279266
LJBZBKNSZJQBBC-UHFFFAOYSA-N,LJBZBKNSZJQBBC,FC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1,geom_drugs,True,batch4,0.7721186280250549,0.0031456409487873,0.0113198952749371,0.8623268008232117
LJGHSLYZFGOUGX-BENRWUELSA-N,LJGHSLYZFGOUGX,Cc1csc(/C(C#N)=C2\C(=O)Nc3ccc(F)cc32)n1,geom_drugs,True,batch4,0.937027871608734,0.0,0.0,0.5934658050537109
LJOGTVBRXQNHFJ-UHFFFAOYSA-N,LJOGTVBRXQNHFJ,CSc1ccccc1C(=O)Nc1ccccc1C,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.0
LJXKUMLQMMBFLH-UHFFFAOYSA-N,LJXKUMLQMMBFLH,CN1/C(=C/c2cccc[n+]2CCO)Sc2ccccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.8690556883811951
LJYMRPPUCOLEJT-UHFFFAOYSA-N,LJYMRPPUCOLEJT,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl,geom_drugs,True,batch4,0.6707769632339478,0.0001299371651839,0.0121865849941968,0.1934703439474105
LJYZJTMOCIOFMW-UHFFFAOYSA-N,LJYZJTMOCIOFMW,O=C(c1ccccc1Br)N1CCCSC1=Nc1ccccc1,geom_drugs,True,batch4,0.7198113203048706,0.0164421182125806,0.0806338936090469,0.2081579267978668
LKAJKIOFIWVMDJ-IYRCEVNGSA-N,LKAJKIOFIWVMDJ,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch4,1.0,0.0,0.0,0.6935812830924988
LKBNBUKERTUSSJ-UHFFFAOYSA-N,LKBNBUKERTUSSJ,CC(Oc1ccccc1)C(=O)NC1=NCCS1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0005174699472263
LKICLMUKWZLZMY-UHFFFAOYSA-N,LKICLMUKWZLZMY,Cc1ccc(NC(=O)CCc2ccc(C)o2)cc1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.5857560038566589
LKWZTPJYBVBUHU-UHFFFAOYSA-N,LKWZTPJYBVBUHU,COc1ccnc(Nc2cccc(C)c2)c1C#N,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
LLSHJOHYVPCTPY-UHFFFAOYSA-N,LLSHJOHYVPCTPY,COc1ccc(N2C3=[N+](CCCC3)CC2(C)O)cc1,geom_drugs,True,batch4,0.9232904314994812,0.0,0.0,0.3460889458656311
LLTGJZQOEJPCRO-ICFOKQHNSA-N,LLTGJZQOEJPCRO,O/N=C(\c1ccccn1)C1CC1c1ccccc1,geom_drugs,True,batch4,0.9192217588424684,0.1432344168424606,0.182709738612175,0.8303368091583252
LLVIDYFOIYACAK-UHFFFAOYSA-N,LLVIDYFOIYACAK,Cc1cc(NC2CCCCC2)n2c(n1)nc1ccccc12,geom_drugs,True,batch4,0.927359104156494,0.0,0.0,0.2289794087409973
LLWUSCAUIJRFDE-UHFFFAOYSA-N,LLWUSCAUIJRFDE,Cc1ccc(C)c(NC(=O)c2nc(Cl)ccc2Cl)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2845345139503479
LLXYKXULVJYLME-UHFFFAOYSA-N,LLXYKXULVJYLME,CCC(C(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch4,0.9500746726989746,0.0047068200074136,0.0102446880191564,0.0
LMHDPRSBFASNRF-UHFFFAOYSA-N,LMHDPRSBFASNRF,COc1ccc(CNc2ccccc2)cc1Br,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.8677610158920288
LMJXRJNCKLMDRB-UHFFFAOYSA-N,LMJXRJNCKLMDRB,COc1ccc2nc(C)cc(N3CC(C)OC(C)C3)c2c1,geom_drugs,True,batch4,0.7716982960700989,0.0285429898649454,0.1553546488285064,0.0
LMMGOENYJITZTD-UHFFFAOYSA-N,LMMGOENYJITZTD,O=c1oc2ccccc2c(Cl)c1CN1CCCCC1,geom_drugs,True,batch4,1.0,0.0216243155300617,0.0850758329033851,0.8698661923408508
LMUUFTSLJKNODC-UHFFFAOYSA-N,LMUUFTSLJKNODC,CC(=O)NC1=NN(C(C)=O)C(c2cccs2)S1,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.2461009919643402
LNAZSZSNAWPFBB-UHFFFAOYSA-N,LNAZSZSNAWPFBB,CCN1C(=O)CSC1=Nc1ccc(OC)cc1,geom_drugs,True,batch4,0.94516521692276,0.0575729236006736,0.0723980739712715,0.3961102962493896
LNNGNZRVIUXLFO-POHAHGRESA-N,LNNGNZRVIUXLFO,CC(C)CN1C(=O)/C(=C/c2cccs2)NC1=S,geom_drugs,True,batch4,0.7498234510421753,0.0,0.0,0.6545987725257874
LNVCWQHYTKGEBS-UHFFFAOYSA-N,LNVCWQHYTKGEBS,CC(C)C(=O)Nc1ccccc1Cc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5230417847633362
LOCMOQCXCXZQGI-UHFFFAOYSA-N,LOCMOQCXCXZQGI,CC(NC(=O)N1CCOCC1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0420385189354419,0.0429594069719314,0.3579407036304474
LOQGRIZFMIRFTQ-UHFFFAOYSA-N,LOQGRIZFMIRFTQ,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch4,1.0,0.0334814228117466,0.1359065920114517,0.2197532206773758
LORUALZVSACJLL-UHFFFAOYSA-N,LORUALZVSACJLL,Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)OC(C)(C)C31C,geom_drugs,True,batch4,1.0,0.0005327395629137,0.044731605798006,0.2750891745090484
LOWQPSFXEWFNSB-UHFFFAOYSA-O,LOWQPSFXEWFNSB,CCC1C[NH+](C)CCC1(OC(C)=O)c1ccccc1,geom_drugs,True,batch4,0.8714034557342529,0.0028803721070289,0.0776886492967605,0.0740966871380806
LPCRNEXYKCTQHU-JQIJEIRASA-N,LPCRNEXYKCTQHU,S=C(/N=c1/sccn1Cc1ccccc1)NC1CC1,geom_drugs,True,batch4,0.94516521692276,0.0660566613078117,0.0839796215295791,0.510236918926239
LPEPZBJOKDYZAD-UHFFFAOYSA-N,LPEPZBJOKDYZAD,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,0.7721186280250549,0.0036492142826318,0.0114728305488824,0.2504158914089203
LPFASMYCKDFIDE-DUXPYHPUSA-N,LPFASMYCKDFIDE,C/C=C/C(=O)OCC(=O)Nc1cccc(F)c1,geom_drugs,True,batch4,0.8454599976539612,0.016503918915987,0.0459494702517986,0.195346862077713
LPLIRDQZBOMOQI-UHFFFAOYSA-N,LPLIRDQZBOMOQI,O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2,geom_drugs,True,batch4,0.9410965442657472,0.0,0.0,0.2280449420213699
LPPASUBPOSZAQD-UHFFFAOYSA-N,LPPASUBPOSZAQD,O=C(Nc1ccc(Cl)cc1)N1CCSc2ccccc21,geom_drugs,True,batch4,0.8073705434799194,0.0334447212517261,0.0397252887487411,0.3963150084018707
LPUVPADPTBIFJS-UHFFFAOYSA-N,LPUVPADPTBIFJS,COC(=O)C1C(=O)c2c(n[nH]c2C)CC1(C)C,geom_drugs,True,batch4,1.0,0.0191272757947444,0.0461540557444095,0.8014905452728271
LPYBZGHTHOZEDU-OUKQBFOZSA-N,LPYBZGHTHOZEDU,CC1(C)CC(/C=C/c2ccccc2)=Nc2ccccc2N1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.531540036201477
LQEYPDCRHXONIO-UHFFFAOYSA-N,LQEYPDCRHXONIO,CC(NC(=O)c1ccc(F)cc1)c1ccc(F)cc1,geom_drugs,True,batch4,0.995836079120636,0.0,0.0,0.3615732789039612
LQGUERAXGXAYBG-UHFFFAOYSA-N,LQGUERAXGXAYBG,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4630368053913116
LQHFBHREJULCND-UHFFFAOYSA-O,LQHFBHREJULCND,C[NH+]1CCCC(OC(=O)c2cc(Br)ccc2Cl)C1,geom_drugs,True,batch4,1.0,0.0377211719751358,0.0835841000080108,0.0
LQSXXFQHCWXYNN-UHFFFAOYSA-N,LQSXXFQHCWXYNN,O=C(NCC1CC1)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,0.845880389213562,0.0131711782887578,0.0263657663017511,0.0
LQVWGLZOPPBFMU-UHFFFAOYSA-O,LQVWGLZOPPBFMU,COc1ccc(/C=C/c2cccc[n+]2C)c(O)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.454654186964035
LREKXPVIMOJRAM-UHFFFAOYSA-N,LREKXPVIMOJRAM,Cc1ccccc1C=Nc1ccccc1C(N)=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.3304553925991058
LRFOYRQXNOMOMV-UHFFFAOYSA-N,LRFOYRQXNOMOMV,Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)o1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3445421159267425
LRGGJZBHZBZNIS-UHFFFAOYSA-N,LRGGJZBHZBZNIS,CCOc1ccccc1C(=O)Nc1nncs1,geom_drugs,True,batch4,0.4466391503810882,0.0,0.0,0.6630088090896606
LRHGUVTYQKKKBU-UHFFFAOYSA-O,LRHGUVTYQKKKBU,OCc1ccccc1C[NH2+]Cc1ccccc1,geom_drugs,True,batch4,1.0,0.1317227631807327,0.1369902193546295,0.4008132219314575
LRIGNUODMUQSFM-UHFFFAOYSA-N,LRIGNUODMUQSFM,Cc1cc(C(C)(C)C)cc(C)c1Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2,geom_drugs,True,batch4,1.0,1.313334564656543e-06,0.0110852662473917,0.0
LRKMRFGCDIDHQF-UHFFFAOYSA-O,LRKMRFGCDIDHQF,Cc1ccc(C)c(NC(=O)C[n+]2ccccc2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
LRNPSGUAFBKGRH-UHFFFAOYSA-N,LRNPSGUAFBKGRH,O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2,geom_drugs,True,batch4,0.9698926210403442,0.0,0.0,0.0
LRPKUYIGHIAXRC-UHFFFAOYSA-N,LRPKUYIGHIAXRC,Cc1cccc(NC(=O)c2cc[n+]([O-])cc2)c1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.4393558204174042
LRRGMCGQBIRCJD-UHFFFAOYSA-N,LRRGMCGQBIRCJD,CC1SCCN1S(=O)(=O)c1ccc2ccccc2c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.98013436794281
LSDTZRXQOXPXFY-UHFFFAOYSA-N,LSDTZRXQOXPXFY,CC1CCc2c(C(=O)Nc3nccs3)csc2C1,geom_drugs,True,batch4,0.4466391503810882,0.0,0.0,0.0
LSIWXDPULIKEFZ-UHFFFAOYSA-N,LSIWXDPULIKEFZ,Cc1cc(C)c(NC(=O)c2ccoc2C)c(C)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7512281537055969
LSLBZAFVKUEBJS-UHFFFAOYSA-N,LSLBZAFVKUEBJS,Cc1cc(C)cc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.154928833246231
LTFFBQLSZOAGIS-UHFFFAOYSA-N,LTFFBQLSZOAGIS,CC1CN(C(=O)Nc2ccc(F)cc2F)CC(C)O1,geom_drugs,True,batch4,1.0,0.0212926995009183,0.0428112372756004,0.0
LTRXNNNQQNNYIO-UHFFFAOYSA-O,LTRXNNNQQNNYIO,O=C(C[n+]1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch4,1.0,0.006934655830264,0.010309312492609,0.6778466105461121
LTSLFNBPLYFMAG-FYWRMAATSA-N,LTSLFNBPLYFMAG,O/N=C1\CCC2CN(C3CCCCC3)CC2C1,geom_drugs,True,batch4,1.0,0.0593769960105419,0.1319463700056076,0.8277684450149536
LTTXLODSULZMKH-UHFFFAOYSA-N,LTTXLODSULZMKH,Cc1ccc(NC(=O)c2c(C)noc2C)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.4125984311103821
LUFJCZIBTYMIQU-UHFFFAOYSA-N,LUFJCZIBTYMIQU,CCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C,geom_drugs,True,batch4,0.6719930768013,0.0179564673453569,0.0479474961757659,0.2541851699352264
LUKBXSAWLPMMSZ-OWOJBTEDSA-N,LUKBXSAWLPMMSZ,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.7663753032684326
LUKBXSAWLPMMSZ-UHFFFAOYSA-N,LUKBXSAWLPMMSZ,Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.7663753032684326
LURMIKVZJSMXQE-UHFFFAOYSA-O,LURMIKVZJSMXQE,CCN(CC)CC[NH+]1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,0.9792460799217224,0.052154466509819,0.1105273589491844,0.0
LVCNFMYUKISBSB-VGOFMYFVSA-N,LVCNFMYUKISBSB,Fc1ccccc1/C=N/Nc1ccc(Cl)nn1,geom_drugs,True,batch4,0.7704821825027466,0.0,0.0,0.0
LVFUJBNKVVMXQX-UHFFFAOYSA-N,LVFUJBNKVVMXQX,Cc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.4139812588691711
LVNLTLKEXZTLQO-OVCLIPMQSA-N,LVNLTLKEXZTLQO,O=C(/C=N/O)Nc1ccc2sc3ccccc3c2c1,geom_drugs,True,batch4,0.6938678622245789,0.0286605767905712,0.147524893283844,0.0
LVOFJMJBDXPNCX-UHFFFAOYSA-N,LVOFJMJBDXPNCX,O=C(Nc1ccncc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,0.9427480697631836,0.0214693788439035,0.0432655178010463,0.0
LVOGUWDPFMTDPP-UHFFFAOYSA-N,LVOGUWDPFMTDPP,COc1ccc(Br)c(C(=O)Nc2ccc(F)cc2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
LVRIWUAOPNEYRV-UHFFFAOYSA-N,LVRIWUAOPNEYRV,CCNC(=O)c1sc(-c2ccccc2)nc1C,geom_drugs,True,batch4,0.86733478307724,0.0,0.0,0.598864734172821
LVURQKNAXNXJLD-UHFFFAOYSA-N,LVURQKNAXNXJLD,Nc1ncnc(Nc2cccc(C(F)(F)F)c2)n1,geom_drugs,True,batch4,0.7676295638084412,0.000524834729731,0.0114055154845118,0.2460176795721054
LVVGKPGKLWGIFV-UHFFFAOYSA-N,LVVGKPGKLWGIFV,Cc1ccc(NC(=O)CCn2cccc2)cc1C,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.2470145225524902
LWBCMDZSFPGJCQ-UHFFFAOYSA-N,LWBCMDZSFPGJCQ,O=C(CCl)NCc1c(Cl)cccc1-n1cccc1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.0
LWHZXTWETGZAPA-UHFFFAOYSA-N,LWHZXTWETGZAPA,c1cc2ccc3ccc(CN4CCOCC4)c4ccc(c1)c2c34,geom_drugs,True,batch4,0.8754721879959106,0.1239398866891861,0.1320504397153854,0.7210333943367004
LWJALJDRFBXHKX-UHFFFAOYSA-N,Bromantane,Brc1ccc(NC2C3CC4CC(C3)CC2C4)cc1,labeled,True,batch0|batch4,1.0,0.0,0.0,0.0
LWPCRBAQMVAODQ-UHFFFAOYSA-N,LWPCRBAQMVAODQ,O=C1CCC2(CC1)NC(=O)N(c1ccccc1)N2,geom_drugs,True,batch4,1.0,0.0157434362918138,0.0430772043764591,0.1852718144655227
LWQAMKASNJJQHH-UHFFFAOYSA-N,LWQAMKASNJJQHH,Cc1ccc(NC(=O)c2scc3c2CCCC3)cc1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.3039128184318542
LWRSLWDTFYXZRF-UHFFFAOYSA-O,LWRSLWDTFYXZRF,CC[NH+](CC)Cc1ccccc1Sc1ccccc1,geom_drugs,True,batch4,0.8454599976539612,0.0083008557558059,0.1261906623840332,0.4280409812927246
LWZCTGITCKYSHH-UHFFFAOYSA-O,LWZCTGITCKYSHH,COc1ccc(OCC#CC[NH2+]C(C)(C)C)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0066735511645674,0.1302080303430557,0.0
LXDNCMFCWLSUAO-UHFFFAOYSA-N,LXDNCMFCWLSUAO,Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch4,0.520400881767273,0.0,0.0,0.0694075301289558
LXHGPTLSFNAXKY-UHFFFAOYSA-N,LXHGPTLSFNAXKY,O=C(Cc1cccs1)NCc1cccc(Cl)c1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.6672775745391846
LXHWLVUDHIGVBR-UHFFFAOYSA-N,LXHWLVUDHIGVBR,NC(N)=NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch4,0.6938678622245789,0.0009207592811435,0.0421431176364421,0.534529983997345
LXOAEMLAVWXIKY-UHFFFAOYSA-N,LXOAEMLAVWXIKY,CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCCC2,geom_drugs,True,batch4,0.468513935804367,0.0,0.0,0.0
LYDJZEBXXNBKNQ-UHFFFAOYSA-N,LYDJZEBXXNBKNQ,C#CC[N+](C)(C)C(C#Cc1ccccc1)CC=C,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
LYGHHUDFYVNVBU-UHFFFAOYSA-N,LYGHHUDFYVNVBU,O=C(Nc1cccnc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,0.9427480697631836,0.0214828308671712,0.0429894663393497,0.0
LYRPEDZAGKNIQD-UHFFFAOYSA-N,LYRPEDZAGKNIQD,O=C(NNC(=O)c1ccco1)c1ccccc1,geom_drugs,True,batch4,0.6679243445396423,0.0150139424949884,0.0452820062637329,0.7799014449119568
LZFRWWOCEZKRJS-ZSOXZCCMSA-N,LZFRWWOCEZKRJS,O=C(NC1CC1)[C@@H]1CSC2c3ccccc3C(=O)N21,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.5955125093460083
LZIVTMKZXYGBTB-UHFFFAOYSA-N,LZIVTMKZXYGBTB,NNC(=O)c1cccnc1Oc1ccccc1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.1819463074207306
LZNHPFPXUHCVLE-UHFFFAOYSA-N,LZNHPFPXUHCVLE,Cc1cccc(Cl)c1OCCCn1ccnc1,geom_drugs,True,batch4,1.0,0.078208602964878,0.1935805976390838,0.3983075022697449
LZNVVOSDYYOMGG-UHFFFAOYSA-N,LZNVVOSDYYOMGG,Fc1ccc(NC(=S)N2CCc3ccccc3C2)c(F)c1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.2862856090068817
LZPPLASYJCGYQD-UHFFFAOYSA-N,LZPPLASYJCGYQD,CSc1ncccc1C(=O)Nc1ncc(C)s1,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.2312356084585189
LZSPYXRRVCVACQ-UHFFFAOYSA-N,LZSPYXRRVCVACQ,COc1ccc(NC(=O)Cc2ccccc2)cc1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.3466845452785492
LZVRJIYLOAFTCB-UHFFFAOYSA-N,LZVRJIYLOAFTCB,O=C(CSc1ccc(F)cc1)Nc1ccccc1Br,geom_drugs,True,batch4,0.8961308598518372,0.0,0.0,0.0
LZYZYGLFWUPFCS-UHFFFAOYSA-N,LZYZYGLFWUPFCS,S=C1NC2(CCS1)Oc1ccccc1C1CC(c3ccccc3)=NN12,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.6168661117553711
MAFSYASCVXATIS-LBPRGKRZSA-N,MAFSYASCVXATIS,CC(C)CN1C(Nc2ccccc2)=NC[C@@H]1C,geom_drugs,True,batch4,0.7716982960700989,0.0177072063088417,0.0451558418571949,0.2777209281921386
MAMUGDCJLAKCPT-UHFFFAOYSA-N,MAMUGDCJLAKCPT,c1ccc2c(CNC3CCCCC3)c[nH]c2c1,geom_drugs,True,batch4,0.9192217588424684,0.0629539638757705,0.1385789215564727,0.4264994263648987
MAOPIIGFJUIBSL-UHFFFAOYSA-N,MAOPIIGFJUIBSL,N#Cc1c(N)nc2c(c1-c1ccccc1)CCCC2,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.1630675792694091
MAPXJQJZOWFCFC-UHFFFAOYSA-N,MAPXJQJZOWFCFC,Cc1cc(Br)ccc1N=C1C(=O)Nc2ccccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MARBJSDTJFJORF-UHFFFAOYSA-N,MARBJSDTJFJORF,O=C(CN1CCOCC1)NCc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6924464702606201
MAUNUBZUQAWSGA-UHFFFAOYSA-N,MAUNUBZUQAWSGA,CCC(NC(=O)C1CCC1)c1ccc(C)cc1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.5168777108192444
MBAKLDOTTWOQOV-UHFFFAOYSA-N,MBAKLDOTTWOQOV,Oc1c(Br)cc(Br)cc1C=NCc1ccccc1,geom_drugs,True,batch4,0.8235852122306824,0.1398247182369232,0.13982655107975,0.5895662903785706
MBCMAJKYSIFXFC-UHFFFAOYSA-N,MBCMAJKYSIFXFC,O=C1NC(=O)C2=Cc3ccc(O)cc3OC2(O)N1,geom_drugs,True,batch4,0.7676295638084412,0.0,0.0,0.6725143790245056
MBDFYORTHJQNEZ-UHFFFAOYSA-N,MBDFYORTHJQNEZ,Clc1ccccc1-c1nnc(CNC2CC2)o1,geom_drugs,True,batch4,0.9070757627487184,0.0665398016571998,0.1530046314001083,0.3195312023162842
MBDMYVCQNYEOCM-UHFFFAOYSA-N,MBDMYVCQNYEOCM,COC(=O)CNC(=O)Cc1c(F)cccc1Cl,geom_drugs,True,batch4,0.9577466249465942,0.0049573918804526,0.0431933850049972,0.2871182858943939
MCKUIRNAGZEMMF-UHFFFAOYSA-N,MCKUIRNAGZEMMF,COc1cccc(NC(=O)c2cccnn2)c1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.0
MCOHHQUNMVZBEJ-UHFFFAOYSA-N,MCOHHQUNMVZBEJ,COc1ccc(C)cc1NC(=S)N1CCOCC1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.3192908763885498
MCQNJVTWBKYZCJ-UHFFFAOYSA-N,MCQNJVTWBKYZCJ,O=C(Nc1ccc2c(c1)OCCO2)C1CCC1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.2055613100528717
MCZCBNQTEJGAQM-UHFFFAOYSA-N,MCZCBNQTEJGAQM,COc1ccc(CN2CCOCC2)c(C)c1C,geom_drugs,True,batch4,1.0,0.0668636336922645,0.1418400108814239,0.8888959288597107
MDFUPRAKDIDHQG-UHFFFAOYSA-N,MDFUPRAKDIDHQG,O=C(Nc1ccc(F)cc1)Nc1cnccn1,geom_drugs,True,batch4,0.6707769632339478,0.0290607754141092,0.043103639036417,0.3089782297611236
MDOLUNIFQDWRTD-UHFFFAOYSA-N,MDOLUNIFQDWRTD,Cc1ccc(C)c(NC(=O)c2ccccc2O)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0703693628311157
MDOYUBLKTKFVIF-UHFFFAOYSA-N,MDOYUBLKTKFVIF,O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(Cl)cc1,geom_drugs,True,batch4,0.7076653242111206,0.0,0.0,0.2795475721359253
MDQVQKUDFDEWNY-UHFFFAOYSA-N,MDQVQKUDFDEWNY,CC1CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1202875152230262
MDTQCJOKEKYTAL-UHFFFAOYSA-N,MDTQCJOKEKYTAL,c1ccc2c(c1)nc1n2CC2CON(C3CCCCC3)C12,geom_drugs,True,batch4,0.86733478307724,0.181398794054985,0.1815222650766372,0.5818321108818054
MDYBDMINLUNLIA-UHFFFAOYSA-N,MDYBDMINLUNLIA,Cc1cc2cc(CNC(=O)C3CC3)ccc2n1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.3756378591060638
MDZCCUAYVWYPBG-UHFFFAOYSA-N,MDZCCUAYVWYPBG,Cc1ccccc1C(=O)NCc1ccncc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0005795074976049
MDZZWZVMJUEZSE-UHFFFAOYSA-N,MDZZWZVMJUEZSE,CCNC(=S)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch4,0.6938678622245789,0.0,0.0,0.57090824842453
MEKHLDSDOLTVFE-UHFFFAOYSA-N,MEKHLDSDOLTVFE,CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,geom_drugs,True,batch4,0.59416264295578,0.0,0.0,0.3415447473526001
MELGGDOYSMRBGA-UHFFFAOYSA-N,MELGGDOYSMRBGA,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N,geom_drugs,True,batch4,0.9548940062522888,0.0344099141657352,0.0466296151280403,0.7385914921760559
MEUUBMIEFPFTSQ-UHFFFAOYSA-O,MEUUBMIEFPFTSQ,Cc1ccc2c(C[NH+]3CCCCC3C)cc(=O)oc2c1C,geom_drugs,True,batch4,1.0,0.0178572461009025,0.0676077157258987,0.3187286555767059
MEVFOXKUDRIVLT-UHFFFAOYSA-N,MEVFOXKUDRIVLT,O=C(Nc1ccc2c(c1)OCO2)c1ccncc1,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.3468387424945831
MFMQTTIBFOSNRR-UHFFFAOYSA-N,MFMQTTIBFOSNRR,COc1cccc(CC(=O)Nc2nccs2)c1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.1700139045715332
MFNIKJVCTDXGKB-UHFFFAOYSA-N,MFNIKJVCTDXGKB,CC(=O)NC1=NN(C(C)=O)C(c2ccco2)S1,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.2479857206344604
MFOIELLUBQRIOJ-INIZCTEOSA-N,MFOIELLUBQRIOJ,OC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@@H]1CCCN1,geom_drugs,True,batch4,0.8442438840866089,0.0147161185741424,0.130966305732727,0.0
MFXVAXCCTLFMEI-UHFFFAOYSA-N,MFXVAXCCTLFMEI,Cc1ccc(C)c(SCC(=O)c2ccc[nH]2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7771674990653992
MGBIINXEYXQNSC-UHFFFAOYSA-N,MGBIINXEYXQNSC,Cc1cccc(C)c1NC(=O)C(C)N1CCCC1,geom_drugs,True,batch4,1.0,0.0263560432940721,0.1269861161708831,0.0
MGCMPFJGRQRBMP-UHFFFAOYSA-N,MGCMPFJGRQRBMP,CC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.2078616172075271
MGEMGDRWIUEQOU-UHFFFAOYSA-N,MGEMGDRWIUEQOU,CC(=O)Nc1c2c(nn1-c1cccc(C)c1)CSC2,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.6603742241859436
MGEWGUNUGBAWRU-UHFFFAOYSA-N,MGEWGUNUGBAWRU,Cc1ccc(C)c(C(=O)NCc2ccncc2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MGFAHTMHQRYOMW-UHFFFAOYSA-N,MGFAHTMHQRYOMW,CCc1ccc(C(=O)Cn2ccsc2=N)cc1,geom_drugs,True,batch4,1.0,0.0955967977643013,0.1260958164930343,0.5415692925453186
MGLKRZGPWICIIJ-UHFFFAOYSA-N,MGLKRZGPWICIIJ,Cc1ccc(NC(=O)N2CCCC2c2cccs2)cc1,geom_drugs,True,batch4,0.7716982960700989,0.0162581820040941,0.0433566346764564,0.2979006767272949
MGNHHZWYXRYHRD-UHFFFAOYSA-N,MGNHHZWYXRYHRD,C=CCc1cccc2cc(NC(C)=O)c(=O)oc12,geom_drugs,True,batch4,0.7935730814933777,0.0494826957583427,0.0506350994110107,0.3158539533615112
MGNRHADYYVKVPL-UHFFFAOYSA-N,MGNRHADYYVKVPL,Cc1cc(C(F)F)nn1CC(=O)NC1CCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7234703898429871
MGQQQJKEVSUSJX-UHFFFAOYSA-N,MGQQQJKEVSUSJX,C=CCn1c(C)cc(-c2csc(NC)n2)c1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.8172345161437988
MHAUQEYAIMTARR-UHFFFAOYSA-O,MHAUQEYAIMTARR,CC(C)(C)c1ccc(C(=O)N2CC[NH2+]CC2)cc1,geom_drugs,True,batch4,1.0,0.1063244566321373,0.1503831297159195,0.4143490493297577
MHAZQZQNQAMVMT-CXUHLZMHSA-N,MHAZQZQNQAMVMT,CC(C)(C)c1cc(/C=N/O)cc(C(C)(C)C)c1O,geom_drugs,True,batch4,0.47258260846138,0.0837950259447097,0.1454947143793106,0.3896151781082153
MHCAYZXYYWEPRH-UHFFFAOYSA-N,MHCAYZXYYWEPRH,N=C1C(c2ccccc2)=C(O)CN1c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3188467621803283
MHDIVKHYLSDJNX-UHFFFAOYSA-N,MHDIVKHYLSDJNX,O=C1CCCCN1CCc1c[nH]c2ccccc12,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MHJFZJJXUXOKHM-UHFFFAOYSA-N,MHJFZJJXUXOKHM,Cc1cc(Nc2ccccc2)n(CCC#N)n1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.870002806186676
MHYFOIRDXPTDSD-UHFFFAOYSA-N,MHYFOIRDXPTDSD,CC1(c2ccccc2)CC(C)(C)N(C(N)=O)c2ccccc21,geom_drugs,True,batch4,0.8195165395736694,0.0082910694181919,0.037576925009489,0.7006770968437195
MICJKRACZAEWCS-UHFFFAOYSA-N,MICJKRACZAEWCS,CN(C)c1ccc(C(=S)N2CCNCC2)cc1,geom_drugs,True,batch4,1.0,0.000300133251585,0.1518601328134536,0.1483495235443115
MIDDVGLBLRDZOA-UHFFFAOYSA-N,MIDDVGLBLRDZOA,Cc1ccc(N=Nc2cc(C)ccc2O)c(C)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5051554441452026
MIGREITXIMIAAD-UHFFFAOYSA-N,MIGREITXIMIAAD,CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,geom_drugs,True,batch4,1.0,0.1205957531929016,0.1389867961406707,0.3117909729480743
MIJUVXDVRDGOIN-UHFFFAOYSA-N,MIJUVXDVRDGOIN,Cc1nc(NC(=O)c2ccccc2O)sc1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.0331573374569416
MIKYKTUKZCCIKF-UHFFFAOYSA-N,MIKYKTUKZCCIKF,Cc1ccc(NC(=S)N2CCCC(O)C2)cc1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.451720118522644
MIPUARQYLXBKLS-UHFFFAOYSA-N,MIPUARQYLXBKLS,O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C12,geom_drugs,True,batch4,0.7336087822914124,0.0,0.0,0.0
MIUDTZXWNHEWKG-UHFFFAOYSA-N,MIUDTZXWNHEWKG,ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MIWAZZSIWVVADG-UHFFFAOYSA-N,MIWAZZSIWVVADG,COC(=O)c1sc(Nc2ccccc2)nc1C,geom_drugs,True,batch4,0.6979365348815918,0.0261451210826635,0.0450591184198856,0.4200119078159332
MIYYOMSMQREKGX-UHFFFAOYSA-N,MIYYOMSMQREKGX,Cc1nc(N)c(Cc2ccccc2F)c(N)n1,geom_drugs,True,batch4,0.9439491033554076,0.0,0.0,0.5574392676353455
MJDKCWNGZSARAX-UHFFFAOYSA-O,MJDKCWNGZSARAX,O=C(C[NH+]1CCCC1)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch4,0.94516521692276,0.051472932100296,0.1394370347261428,0.0
MJIYVYXPXBHANR-DTQAZKPQSA-N,MJIYVYXPXBHANR,CCNC(=S)N/N=C1\CCCCc2ccccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.6095868945121765
MJSMRKKPXLTIIJ-CXUHLZMHSA-N,MJSMRKKPXLTIIJ,O=C(N/N=C/c1cccnc1)c1cccc(F)c1,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.2098031640052795
MJVGBKJNTFCUJM-UHFFFAOYSA-N,MJVGBKJNTFCUJM,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6138772964477539
MKAXBQOCMBGUII-UHFFFAOYSA-N,MKAXBQOCMBGUII,Cc1[nH]ccc(=O)c1OCc1c(Cl)cccc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.2587959468364715
MKGQMBWEVSVOJO-UHFFFAOYSA-N,MKGQMBWEVSVOJO,CCOc1cc(C(=S)N2CCCC2)ccc1O,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.3324815630912781
MKJOZHINIJXWJJ-CMDGGOBGSA-N,MKJOZHINIJXWJJ,O=C(/C=C/c1ccccc1)NCc1ccco1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.0
MKJXJNCXFZHYPV-UHFFFAOYSA-N,MKJXJNCXFZHYPV,COc1ccc(CN2CCCCC2C)cc1C,geom_drugs,True,batch4,1.0,0.1154733374714851,0.1160952970385551,0.6178823709487915
MKSNLUJNFAGPHK-XYOKQWHBSA-N,MKSNLUJNFAGPHK,CC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.4322267770767212
MKXABSSLTCDCIT-UHFFFAOYSA-N,MKXABSSLTCDCIT,Cc1ccc(NC(=S)N2CCSC2c2cccs2)cc1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.3658571541309356
MLDSGYHSDRVLMW-UHFFFAOYSA-N,MLDSGYHSDRVLMW,Cc1ccc(NC(=O)N2CCc3ccccc32)cc1C,geom_drugs,True,batch4,0.9711086750030518,0.040686871856451,0.0425299890339374,0.3131988644599914
MLJHRAQMSVTPDW-UHFFFAOYSA-N,MLJHRAQMSVTPDW,Cn1ccnc1SCC(=O)Nc1ccccc1,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.3642213940620422
MLLDCINREPVMGF-UHFFFAOYSA-N,MLLDCINREPVMGF,Cc1cc(Cl)ccc1N=C1N=C(N)c2ccccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.5611522197723389
MLMPTZDLPRBMAN-UHFFFAOYSA-N,MLMPTZDLPRBMAN,OC1(C#CCN2CCCC2)c2ccccc2-c2ccccc21,geom_drugs,True,batch4,1.0,0.0628717765212059,0.1525059938430786,0.0812007263302803
MLSSEIYJTVDKTK-UHFFFAOYSA-N,MLSSEIYJTVDKTK,CCCCc1cc(=O)oc2cc(O)cc(O)c12,geom_drugs,True,batch4,0.86733478307724,0.0285872556269168,0.0458041727542877,0.3215027451515198
MMCCNWDRAXHBEG-UHFFFAOYSA-N,MMCCNWDRAXHBEG,COc1ccc(NC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch4,0.9410965442657472,0.0,0.0,0.6125156283378601
MMCREJRYHQJUGH-UHFFFAOYSA-N,MMCREJRYHQJUGH,O=C(NCc1ccco1)c1cc(Cl)nc(Cl)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MMFQCCJFVLDKCI-UHFFFAOYSA-O,MMFQCCJFVLDKCI,CC(C)(C)c1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch4,1.0,0.0011036350624635,0.0487923324108123,0.0384364016354084
MMMYWHJDJNRVGE-UHFFFAOYSA-N,MMMYWHJDJNRVGE,O=C1C2CCN(CC2)C12CC2c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,1.0,0.0596825592219829,0.0641972497105598,0.3197575509548187
MNAKBGVLXHCDLP-JXMROGBWSA-N,MNAKBGVLXHCDLP,CCOc1ccc(/C=C2/SC(=O)NC2=S)cc1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.6456010937690735
MNGZEBRDZOBCFK-UHFFFAOYSA-N,MNGZEBRDZOBCFK,O=C1c2cccnc2C(O)N1Cc1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0893839001655578
MNHVMXKRZPGOIJ-VBKFSLOCSA-N,MNHVMXKRZPGOIJ,CCC1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4176328182220459
MNKRZEXYILKUCR-UHFFFAOYSA-N,MNKRZEXYILKUCR,CC1=C(C#N)C(c2cccnc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.3884011805057525
MNMBYGSLWJITRQ-UHFFFAOYSA-N,MNMBYGSLWJITRQ,Cc1cc(CN(C)C)c(O)c(C2(C)CCCCC2)c1,geom_drugs,True,batch4,1.0,0.0128285307437181,0.1273027807474136,0.0
MNOCWVILUCHHQF-UHFFFAOYSA-N,MNOCWVILUCHHQF,CC(C)COCc1ccc(O)c2ncccc12,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MODBYAQUXXEFRM-UHFFFAOYSA-N,MODBYAQUXXEFRM,CCC(C(=O)Nc1ccncc1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5881392359733582
MODZGVGKKRHPQB-UHFFFAOYSA-N,MODZGVGKKRHPQB,COc1ccc(CC(=O)N2CCNC2=O)cc1,geom_drugs,True,batch4,1.0,0.0200396869331598,0.0459911115467548,0.7031639814376831
MOPNGZHKBUWPLY-UHFFFAOYSA-N,MOPNGZHKBUWPLY,Cc1cc(Cl)ccc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,0.93301922082901,0.0,0.0,0.0
MOSGILKWCKIFKC-UHFFFAOYSA-N,MOSGILKWCKIFKC,O=C(Cc1ccccc1F)c1ccc(O)cc1O,geom_drugs,True,batch4,1.0,0.0,0.0,0.4814105927944183
MOWIIJIYLFAOJU-UWKHBFSRSA-N,MOWIIJIYLFAOJU,CN=C(C)/C(C(=O)OC)=C(/O)c1ccccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MOYBYRXTCUFOLD-UHFFFAOYSA-N,MOYBYRXTCUFOLD,CC(C)N=C(NC#N)SCc1ccccc1F,geom_drugs,True,batch4,0.7964256405830383,0.0,0.0,0.1397853940725326
MPGHTXLKWNDCHB-UHFFFAOYSA-N,MPGHTXLKWNDCHB,CCCCNC(=O)N1CCc2ccccc2C1,geom_drugs,True,batch4,1.0,0.0210417471826076,0.0433099381625652,0.0
MPGIBRLEIRRDRY-UHFFFAOYSA-N,MPGIBRLEIRRDRY,Cc1ccc(C(=O)N2CC(=O)NC(=O)C2)cc1,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.5595899820327759
MPIWVHGDHYEIMI-UHFFFAOYSA-N,MPIWVHGDHYEIMI,O=C1OC2(O)C3C4C=CC(C4)C3C(=O)N2c2ccccc21,geom_drugs,True,batch4,1.0,0.0070543396286666,0.0309321656823158,0.149103432893753
MPMBZTOUAZTDBG-UHFFFAOYSA-N,MPMBZTOUAZTDBG,O=C(Cc1cccs1)NCc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.4819796979427337
MPMOOLOUIJVQBE-UHFFFAOYSA-N,MPMOOLOUIJVQBE,CCNC(=S)NN(c1ccccc1)c1ccccc1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.0
MPWPVTZWXNZDSQ-UHFFFAOYSA-N,MPWPVTZWXNZDSQ,C=CCN1C(=O)CSC1=Nc1cccc(O)c1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.4737132489681244
MQEROOKYQPHGHZ-UHFFFAOYSA-N,MQEROOKYQPHGHZ,CSc1ccccc1C(=O)NCc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6208550930023193
MQKZYWJFTZNVSC-UHFFFAOYSA-N,MQKZYWJFTZNVSC,O=C(Nc1ccc(C(F)(F)F)cn1)Nc1cccs1,geom_drugs,True,batch4,0.6679243445396423,0.0130750304087996,0.0278722774237394,0.7318775653839111
MQOBLGHESXFRAZ-UHFFFAOYSA-N,MQOBLGHESXFRAZ,S=C(NCCc1ccccc1)Nc1ccccc1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.4113388359546661
MQYXUWHLBZFQQO-UHFFFAOYSA-N,MQYXUWHLBZFQQO,C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MRANJQWKLBJPOF-UHFFFAOYSA-N,MRANJQWKLBJPOF,Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CCCC1=O,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.5700189471244812
MRRUIJWUKZCIFL-UHFFFAOYSA-N,MRRUIJWUKZCIFL,Cc1cc(N(C)C)c(C#N)c(N2CCCCC2)n1,geom_drugs,True,batch4,1.0,0.1551064103841781,0.1680962294340133,0.5576733350753784
MRUKBSOTPVZWPH-UHFFFAOYSA-N,MRUKBSOTPVZWPH,COc1cccc(NC(=O)C2CCCCC2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MSNPKCCQSAJQOT-UHFFFAOYSA-N,MSNPKCCQSAJQOT,Cc1ccccc1NC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.6142609715461731
MSYWXUFHHYPHDZ-UHFFFAOYSA-N,MSYWXUFHHYPHDZ,Cc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Br,geom_drugs,True,batch4,0.8235852122306824,0.0,0.0,0.7763367891311646
MTIGVNBPQVLRLS-UHFFFAOYSA-N,MTIGVNBPQVLRLS,S=C(NCc1ccccn1)Nc1ccccc1Cl,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.0
MTJIUPKCPMVMAP-UHFFFAOYSA-N,MTJIUPKCPMVMAP,Cc1ccc(S(=O)(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.3885139226913452
MTZZTRDCNCCHMR-UHFFFAOYSA-N,MTZZTRDCNCCHMR,O=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.0392627157270908
MUMGGOZAMZWBJJ-PPORCNLBSA-N,MUMGGOZAMZWBJJ,C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MUMGGOZAMZWBJJ-UHFFFAOYSA-N,MUMGGOZAMZWBJJ,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,geom_drugs,True,batch4,1.0,0.0,0.0,0.0385800190269947
MUMHZPJCLHFCOF-UHFFFAOYSA-N,MUMHZPJCLHFCOF,COC(=O)C(C)C1Sc2ccccc2NC1=O,geom_drugs,True,batch4,0.9711086750030518,0.0205127615481615,0.0422590710222721,0.0
MUPNAWCIDRZNAX-UHFFFAOYSA-N,MUPNAWCIDRZNAX,CCOC(=O)NNc1ccc(C(F)(F)F)cn1,geom_drugs,True,batch4,0.7461751699447632,0.011096179485321,0.0290001537650823,0.0
MUTNIEJDQJDXMD-UHFFFAOYSA-N,MUTNIEJDQJDXMD,CC1C(=O)C(C)C(c2cccs2)NC1c1cccs1,geom_drugs,True,batch4,0.8235852122306824,0.1311752200126648,0.1339726597070694,0.587408185005188
MUXNVOQKKOLNPL-JLHYYAGUSA-N,MUXNVOQKKOLNPL,O=[N+]([O-])/C=C1\C=CC=CN1Cc1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
MUXQASRHAGSCQG-UHFFFAOYSA-O,MUXQASRHAGSCQG,Cc1ccc(C(C)C)c(OCC#CC[NH+]2CCCC2)c1,geom_drugs,True,batch4,1.0,0.0152479484677314,0.1386458724737167,0.268839567899704
MUYKTJQTZWEPFP-UHFFFAOYSA-N,MUYKTJQTZWEPFP,CCc1nc(N)c(C#N)c(-c2ccco2)c1C,geom_drugs,True,batch4,0.424764335155487,0.0,0.0,0.248804971575737
MVELUCXLQISMCG-PEZBUJJGSA-N,MVELUCXLQISMCG,CCn1c(C)cs/c1=N\C(=S)Nc1ccccc1C,geom_drugs,True,batch4,0.8454599976539612,0.0235684085637331,0.1050537899136543,0.1889989376068115
MVFCUKAAQGQILZ-UHFFFAOYSA-N,MVFCUKAAQGQILZ,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch4,0.9970521926879884,0.1159230172634124,0.1404101252555847,0.4989817142486572
MVIDLIZTCYOEHW-UHFFFAOYSA-N,MVIDLIZTCYOEHW,CCC(CC)n1[nH]c(=O)c2c(C)cc(C)nc21,geom_drugs,True,batch4,0.7279486656188965,0.0,0.0,0.2796689569950104
MVOHBLRFSWSWBD-UHFFFAOYSA-N,MVOHBLRFSWSWBD,COc1ccc(-c2[nH]ncc2C=O)cc1OC,geom_drugs,True,batch4,0.6201061010360718,0.0,0.0,0.1284047812223434
MVONCBOZZOUBCD-YFHOEESVSA-N,MVONCBOZZOUBCD,CCCN1C(=O)/C(=C/c2ccc(C)o2)NC1=S,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.1880272328853607
MVVOMFYSEXYDJP-UHFFFAOYSA-O,MVVOMFYSEXYDJP,CN(C(=O)c1ccccc1F)C1CC[NH+](C)CC1,geom_drugs,True,batch4,1.0,0.1001753360033035,0.1352002173662185,0.5093691945075989
MVYKXJXFTFFIJF-UHFFFAOYSA-N,MVYKXJXFTFFIJF,Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(C)s1,geom_drugs,True,batch4,0.65984708070755,0.0,0.0,0.7676988840103149
MWCKXXFBEHXSLU-UHFFFAOYSA-N,MWCKXXFBEHXSLU,CCOC(=O)C1NC(=O)CC1c1ccccc1,geom_drugs,True,batch4,1.0,0.0229611881077289,0.047319009900093,0.0
MWELORGSKQVOFZ-UHFFFAOYSA-N,MWELORGSKQVOFZ,Cc1noc(NC(=O)c2ccc(Cl)c(Cl)c2)c1Cl,geom_drugs,True,batch4,0.8073705434799194,0.0,0.0,0.2626126110553741
MWIUSTWHCNRNMS-UHFFFAOYSA-N,MWIUSTWHCNRNMS,C=CCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.2883698940277099
MWOMRYHUSQVCNX-UHFFFAOYSA-N,MWOMRYHUSQVCNX,Cc1nc2ccc(N3CCN(C)CC3)cc2nc1C,geom_drugs,True,batch4,1.0,0.0377937518060207,0.1378355920314788,0.3717048764228821
MWOOZUPURCYELU-UHFFFAOYSA-N,MWOOZUPURCYELU,CC(C)CCN1CCN=C1Nc1ccccc1,geom_drugs,True,batch4,0.94516521692276,0.0205357130616903,0.0453410223126411,0.2945490181446075
MWQLWLMEIONSEH-UHFFFAOYSA-N,MWQLWLMEIONSEH,CCOc1cccc2sc(NC(=O)CC)nc12,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.125217854976654
MWWDEKSSNZNSFJ-SFVWDYPZSA-O,MWWDEKSSNZNSFJ,COc1cccc(C2[C@H](C)C3(CC[NH+]2C)OCCO3)c1,geom_drugs,True,batch4,1.0,0.0990404710173606,0.1006013751029968,0.6580464839935303
MXJDRCSUIDNGRW-UHFFFAOYSA-N,MXJDRCSUIDNGRW,S=C(NCc1cccnc1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.0
MXNDLBXVKZKIKI-UHFFFAOYSA-N,MXNDLBXVKZKIKI,Nc1c(C(=O)C2CC2)sc2nc3c(cc12)CCC3,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.3142666220664978
MYAQXOREMRDALU-UHFFFAOYSA-N,MYAQXOREMRDALU,Cc1cc(SCc2ccccc2Cl)nc(=O)[nH]1,geom_drugs,True,batch4,1.0,0.0262451227754354,0.0468290597200393,0.494301825761795
MYASUYIITPVZLT-UHFFFAOYSA-N,MYASUYIITPVZLT,CC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.282555341720581
MYDWIBNQQJCLKC-UHFFFAOYSA-N,MYDWIBNQQJCLKC,COc1ccc(O)c(CNc2ccccc2F)c1,geom_drugs,True,batch4,0.9698926210403442,0.0,0.0,0.0
MYFSVRYCVKHBJY-UHFFFAOYSA-N,MYFSVRYCVKHBJY,COc1ccccc1NC(=S)Nc1ccccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.7118042707443237
MYHVRESOWUTJHQ-UHFFFAOYSA-N,MYHVRESOWUTJHQ,CC(=N)C1=C(O)CC(c2ccccc2)CC1=O,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.3497708737850189
MYJORZUZNUHJRF-UHFFFAOYSA-N,MYJORZUZNUHJRF,CC(=O)NCCCc1c[nH]c2ccc(Cl)cc12,geom_drugs,True,batch4,1.0,0.0,0.0,0.7120398283004761
MYMKOWFJMUHZCS-UHFFFAOYSA-N,MYMKOWFJMUHZCS,O=C1Cn2c(nc3ccccc32)N1c1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,0.7457547783851624,0.0021338670048862,0.0370767712593078,0.183534637093544
MYUGZUAHSOWGTR-UHFFFAOYSA-N,MYUGZUAHSOWGTR,N#Cc1ccccc1NC(=O)Nc1cccs1,geom_drugs,True,batch4,1.0,0.0159239657223224,0.042031455785036,0.7113383412361145
MYVHQCYEGTYSRM-UHFFFAOYSA-N,MYVHQCYEGTYSRM,CS(=O)(=O)N1CC2CCCN2c2cc(C(F)(F)F)ccc21,geom_drugs,True,batch4,0.7498234510421753,4.511109000304714e-05,0.0115314228460192,0.2954972088336944
MZBGNUFRAXDPAT-UHFFFAOYSA-N,MZBGNUFRAXDPAT,CCOC(=O)c1[nH]c2ccc(OC)cc2c1C,geom_drugs,True,batch4,0.94516521692276,0.0223338641226291,0.0456217490136623,0.0
MZKVNHNPGJCHNM-UHFFFAOYSA-N,MZKVNHNPGJCHNM,C=CCNc1c2c(nc3ncnn13)CC(C)CC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.294664055109024
MZNJXVPMXPTVRV-UHFFFAOYSA-N,MZNJXVPMXPTVRV,Cc1ccccc1NC(=S)NCc1cccn1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
NAGXFYVOWQESIK-UHFFFAOYSA-N,NAGXFYVOWQESIK,Cc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCCC2,geom_drugs,True,batch4,0.8195165395736694,0.0006550340913236,0.1625737696886062,0.2786583006381988
NAHJUIOOZOCRSU-UHFFFAOYSA-N,NAHJUIOOZOCRSU,CC(C)NC(=O)c1cccc2c1-c1ccccc1C2=O,geom_drugs,True,batch4,0.6022999882698059,0.0,0.0,0.2968096435070038
NALVEGBYEYXARI-UHFFFAOYSA-N,NALVEGBYEYXARI,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
NAPRTHOMLXDZPW-UHFFFAOYSA-N,NAPRTHOMLXDZPW,Clc1ccc(C2=C3CCCCn4c(-c5ccccc5)c[n+](c43)C2)cc1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.2672579288482666
NATHZAUAVBEFNC-UHFFFAOYSA-N,NATHZAUAVBEFNC,Cc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6903616786003113
NAYQRHLZKYCWJO-UHFFFAOYSA-N,NAYQRHLZKYCWJO,COC(=O)c1ccsc1NC(=O)c1ccco1,geom_drugs,True,batch4,0.59416264295578,0.0030788166914135,0.0468099266290664,0.0692224726080894
NBGIWHRQDTYBDM-UHFFFAOYSA-N,NBGIWHRQDTYBDM,Cc1c(C)[n+](=O)c(-c2ccc(Br)cc2)c(C)n1[O-],geom_drugs,True,batch4,0.7230842709541321,0.0049701808020472,0.1735505014657974,0.6546512842178345
NBSQTHNDHRONGQ-UHFFFAOYSA-N,NBSQTHNDHRONGQ,Cc1cc(C)cc(NC(=O)N2CCCCCCC2)c1,geom_drugs,True,batch4,1.0,0.0206158198416233,0.0427405200898647,0.0
NBXFDDJYZYOHCW-UHFFFAOYSA-O,NBXFDDJYZYOHCW,Cc1cccc(C[NH2+]CCc2ccccc2)n1,geom_drugs,True,batch4,0.949233889579773,0.1536214798688888,0.1541821658611297,0.6562272310256958
NBXYSZCVQXABHD-UHFFFAOYSA-N,NBXYSZCVQXABHD,O=C(NC1c2ccccc2-c2ccccc21)N1CCOCC1,geom_drugs,True,batch4,0.676061749458313,0.0202631410211324,0.0432260520756244,0.0
NBYVJYKXKSDSFB-UHFFFAOYSA-N,NBYVJYKXKSDSFB,OCC1OC(n2cnc3ccccc32)CC1O,geom_drugs,True,batch4,1.0,0.0,0.0,0.5129403471946716
NCANXSRQGZTDKV-UHFFFAOYSA-N,NCANXSRQGZTDKV,O=S(=O)(c1ccc(Cl)cc1)N1CN2CCN(C2)C1,geom_drugs,True,batch4,1.0,0.1421032696962356,0.1615792214870453,0.2425311058759689
NCFJYWKJRFTAST-UHFFFAOYSA-N,NCFJYWKJRFTAST,CC#CCCc1nc2ccccc2c(=O)n1N,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
NCLMXWPRYXKUCE-UHFFFAOYSA-N,NCLMXWPRYXKUCE,O=C(Cc1ccccc1)NCc1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
NCMUNFKZISUKEN-ODBHYRDYSA-N,NCMUNFKZISUKEN,CN=C(C)/C(C(=O)OC)=C(/O)c1c(F)cccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.7158582210540771
NDCQNOSPHOIKSV-BQYQJAHWSA-N,NDCQNOSPHOIKSV,Cc1cccc(NC(=O)/C=C/c2cccs2)n1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.2135561555624008
NDJKZNLGRFZBMO-UHFFFAOYSA-N,NDJKZNLGRFZBMO,Cc1nc(NC(=O)c2cccnc2)ccc1Br,geom_drugs,True,batch4,0.6752660274505615,0.0,0.0,0.6703874468803406
NDLIYRZNDMHSAJ-UHFFFAOYSA-N,NDLIYRZNDMHSAJ,Cc1ccccc1CNC(=O)Cc1cccs1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5661783814430237
NDUPKKOZUXENKU-UHFFFAOYSA-N,NDUPKKOZUXENKU,O=C(NOC(=O)c1ccccc1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0137353967875242,0.0477636083960533,0.8330516219139099
NDVYSCCDPDDVME-UHFFFAOYSA-N,NDVYSCCDPDDVME,CCN(CC)C(=S)NC(=O)Cc1ccccc1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.0
NDWLBAJLZRFQDS-UHFFFAOYSA-N,NDWLBAJLZRFQDS,CC(=O)NC(=S)Nc1cccc2c(C)cc(C)nc12,geom_drugs,True,batch4,1.0,0.0,0.0,0.266860157251358
NEIVPRTZAHUZEA-UHFFFAOYSA-N,NEIVPRTZAHUZEA,CSc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch4,0.7757669687271118,0.0,0.0,0.7543874979019165
NFCKUDVYRHEVOM-UHFFFAOYSA-N,NFCKUDVYRHEVOM,O=C(NC1CN2CCC1CC2)c1cccc(Cl)c1,geom_drugs,True,batch4,1.0,0.059350736439228,0.1521583944559097,0.3737811148166656
NFFZKBBOZJUKMH-UHFFFAOYSA-N,NFFZKBBOZJUKMH,CC1(C)CCc2cc(-c3ccnc(=S)[nH]3)ccc2O1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7347507476806641
NFGGECACZRICDO-UHFFFAOYSA-O,NFGGECACZRICDO,C[NH+](C)CCOc1ccc(Cl)cc1C(C)(C)C,geom_drugs,True,batch4,0.6079601049423218,0.0019032458076253,0.1376482546329498,0.2443647235631942
NFIWGOASRVMEQY-UHFFFAOYSA-N,NFIWGOASRVMEQY,O=C(Nc1ccccc1-c1ccccc1)C1CCCCC1,geom_drugs,True,batch4,0.9751774072647096,0.0,0.0,0.0
NFMADILNSMEYRV-UHFFFAOYSA-N,NFMADILNSMEYRV,Cc1cc(Br)ccc1NC(=S)N1CCOCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
NFMKREPJGLMOTR-UHFFFAOYSA-N,NFMKREPJGLMOTR,COC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,geom_drugs,True,batch4,0.9929835200309752,0.0364103503525257,0.0456912703812122,0.6702266335487366
NFPIFLXQEXEJRI-UHFFFAOYSA-N,NFPIFLXQEXEJRI,Cc1cc(NC(=O)c2ccc(C)c(C)c2)no1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.2919400930404663
NFVDDCUFERAWFA-UHFFFAOYSA-N,NFVDDCUFERAWFA,CCOC(=O)Nc1oc2ccccc2c(=O)c1C,geom_drugs,True,batch4,0.9929835200309752,0.0278532188385725,0.0454826988279819,0.3699872493743896
NFYMAGGQVBTMMK-UHFFFAOYSA-N,NFYMAGGQVBTMMK,CC(C)N=C(Nc1cccnc1)c1ccccc1,geom_drugs,True,batch4,0.7198113203048706,0.0433062389492988,0.1463731974363327,0.29172483086586
NGKDKYCLQPHIGR-UHFFFAOYSA-N,NGKDKYCLQPHIGR,CC1(C)Cc2ccccc2C(NN=C2CCCC2)=N1,geom_drugs,True,batch4,0.7238799929618835,0.0,0.0,0.90541809797287
NGKGBFMNFGPGGV-UHFFFAOYSA-N,NGKGBFMNFGPGGV,O=C1Nc2ccccc2C1(O)Cc1ccccn1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.2524326741695404
NGPDZEACIWDCKX-WUDKWMPASA-N,NGPDZEACIWDCKX,C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21,geom_drugs,True,batch4,1.0,0.0288362521678209,0.0453703477978706,0.3805238902568817
NGTKTQYHJRSYKO-UHFFFAOYSA-N,NGTKTQYHJRSYKO,CSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch4,1.0,0.0,0.0,0.322260171175003
NHDYHDLASIEENE-UHFFFAOYSA-O,NHDYHDLASIEENE,CN1CCC[NH+](S(=O)(=O)c2cccc(Cl)c2Cl)CC1,geom_drugs,True,batch4,1.0,0.1352601051330566,0.1495267301797866,0.8673479557037354
NHEWKZZFWOSQOO-UHFFFAOYSA-N,NHEWKZZFWOSQOO,CCCNC(=O)Cn1c(=O)oc2ccccc21,geom_drugs,True,batch4,0.9970521926879884,0.0430519506335258,0.0470613054931163,0.7265608906745911
NHGLRJZOSKWTRG-UHFFFAOYSA-N,NHGLRJZOSKWTRG,CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21,geom_drugs,True,batch4,0.753892183303833,2.69943629973568e-05,0.1724933832883834,0.2695904374122619
NHGQRIDAQKEAHI-UHFFFAOYSA-N,NHGQRIDAQKEAHI,Cc1ccccc1CN(C)C1CCN(C)CC1,geom_drugs,True,batch4,1.0,0.1093906089663505,0.13548044860363,0.8582960963249207
NHKLPQPMWLPSAZ-UHFFFAOYSA-N,NHKLPQPMWLPSAZ,CCC(C)NC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,0.7279486656188965,0.0154680600389838,0.0442338436841964,0.0
NHNCQZJTQJLQAU-UHFFFAOYSA-N,NHNCQZJTQJLQAU,CNC(=O)Cn1c(C)cc(=O)c2cccc(C)c21,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.4246707856655121
NIEFIQHEIYLHGT-UHFFFAOYSA-O,NIEFIQHEIYLHGT,[NH3+]C1=NN=C(c2ccc3c(c2)OCCO3)CS1,geom_drugs,True,batch4,0.9711086750030518,0.0059852064587175,0.137643277645111,0.2962202429771423
NINBPJOROIHPNH-UHFFFAOYSA-N,NINBPJOROIHPNH,CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch4,1.0,0.0147672491148114,0.1358396112918853,0.0
NJKUOPLCEKTTNI-UHFFFAOYSA-N,NJKUOPLCEKTTNI,S=C1NC(c2ccccc2)=NCN1c1ccccc1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.0
NJLVCPIRKMABFD-UHFFFAOYSA-N,NJLVCPIRKMABFD,COCCC(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch4,1.0,0.0,0.0,0.5949140191078186
NJNZADWOKUQMNU-UHFFFAOYSA-N,NJNZADWOKUQMNU,CCCC(=O)NCc1nc2ccccc2n1C,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.1051337346434593
NJWFKXMAIJGTGY-UHFFFAOYSA-N,NJWFKXMAIJGTGY,CCn1c(NC2CCCCC2)nc2ccccc21,geom_drugs,True,batch4,0.927359104156494,0.0377379655838012,0.0509199351072311,0.3187434375286102
NKBJVZAGZOPIPL-UHFFFAOYSA-N,NKBJVZAGZOPIPL,CCCc1nc2sc3c(c2c(=O)n1N)CCC3,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.2552196681499481
NKPYWMAFATXQRN-UHFFFAOYSA-N,NKPYWMAFATXQRN,CCC(C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C,geom_drugs,True,batch4,1.0,0.0043940506875514,0.0112743433564901,0.84212726354599
NKSLAYNUDADNIW-UHFFFAOYSA-N,NKSLAYNUDADNIW,O=c1ccc2cc3c([nH]c4ccc(Br)cc43)oc-2c1O,geom_drugs,True,batch4,0.8154478669166565,0.0,0.0,0.9893956780433656
NKTDKJLLLKKRMI-UHFFFAOYSA-N,NKTDKJLLLKKRMI,CC1CCN(C(=S)NC(=O)C2CCCCC2)CC1,geom_drugs,True,batch4,0.9014156460762024,0.0,0.0,0.2937674224376678
NLHOBRNFNZYJNI-UHFFFAOYSA-N,NLHOBRNFNZYJNI,COC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,geom_drugs,True,batch4,0.7457547783851624,0.01680195517838,0.0474358275532722,0.0562297962605953
NLIZZHPFSIROKI-UHFFFAOYSA-N,NLIZZHPFSIROKI,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Br,geom_drugs,True,batch4,0.7968460321426392,0.0,0.0,0.4074273109436035
NLPPRZFTFSBKLY-UHFFFAOYSA-N,NLPPRZFTFSBKLY,CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6985172629356384
NLTGZYXSRUOCDQ-UHFFFAOYSA-N,NLTGZYXSRUOCDQ,Cc1cccc2c1NC(=O)C2(O)N1CCCC(C)C1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.129336342215538
NLVYETCQEBKMAZ-UHFFFAOYSA-N,NLVYETCQEBKMAZ,CC(CC(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3113285601139068
NMEUISSPDVDMBJ-UHFFFAOYSA-N,NMEUISSPDVDMBJ,O=C(NC1CC1)c1cc2c(s1)-c1ccccc1OC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.6075184941291809
NMFGNYAOXZIRFE-UHFFFAOYSA-N,NMFGNYAOXZIRFE,O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3,geom_drugs,True,batch4,1.0,0.0,0.0,0.8850969076156616
NMLKZRZJMBRISB-UHFFFAOYSA-N,NMLKZRZJMBRISB,CC1(C)N([O-])C2=C(c3ccccc3C2=O)[N+](=O)C1(C)C,geom_drugs,True,batch4,1.0,0.0,0.0,0.6412543654441833
NMSJVSMDGGLYBX-MDZDMXLPSA-N,NMSJVSMDGGLYBX,C/C(=C\c1ccccc1)C(=O)Nc1nccs1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.4207474887371063
NMTYYPKUZCOLFB-UHFFFAOYSA-N,NMTYYPKUZCOLFB,N#CC(C(=O)Nc1ccccc1)=C1CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7429547309875488
NMUKGJWVGZKRSV-VIZOYTHASA-N,NMUKGJWVGZKRSV,C/C(=N\Nc1ncc(Cl)cc1Cl)c1cccs1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3655084371566772
NNECCLGABCVYLY-UHFFFAOYSA-N,NNECCLGABCVYLY,O=C1Nc2ccccc2N(O)N1c1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.035172302275896,0.0433506742119789,0.1876500993967056
NNERQESYPIHJCJ-UHFFFAOYSA-N,NNERQESYPIHJCJ,CC1(C)C2CC=C(CN3CCC(O)CC3)C1C2,geom_drugs,True,batch4,1.0,0.117176167666912,0.1176353693008422,0.4974693953990936
NNESIWUNPNCERG-UHFFFAOYSA-N,NNESIWUNPNCERG,FC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,geom_drugs,True,batch4,0.9455856084823608,0.0081594912335276,0.0119547331705689,0.6597172021865845
NNEZNNTWTRUGQP-UHFFFAOYSA-N,NNEZNNTWTRUGQP,Cc1ccc(CC(=O)Nc2cccc(C)n2)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.3633118271827698
NNWACTABQWBOBT-UHFFFAOYSA-N,NNWACTABQWBOBT,CC1(C)CC(=O)c2c(-c3cccnc3)n[nH]c2C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0710667595267295
NNXXNQBMJZSBPH-UHFFFAOYSA-N,NNXXNQBMJZSBPH,O=S(=O)(c1ccc(Br)cc1)N1CCCc2ccccc21,geom_drugs,True,batch4,0.6752660274505615,0.0,0.0,0.1825707554817199
NOLPTONUAGEQJO-UHFFFAOYSA-N,NOLPTONUAGEQJO,COC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C,geom_drugs,True,batch4,1.0,0.027144955471158,0.0464600324630737,0.5570704936981201
NOLZITWPQGGOSA-UHFFFAOYSA-N,NOLZITWPQGGOSA,O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3987096846103668
NOMFGVQIYPJHNJ-UHFFFAOYSA-N,NOMFGVQIYPJHNJ,O=C(Nc1ccncc1)C1CC1c1ccccc1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.6685571670532227
NONFPBVMZAQGDJ-UHFFFAOYSA-N,NONFPBVMZAQGDJ,COC(=O)C1=C(Nc2cc(Cl)cc(Cl)c2)CSC1,geom_drugs,True,batch4,0.6955193281173706,0.0020208626519888,0.0470407679677009,0.3722907900810241
NOOJZWMVYKXTHJ-UHFFFAOYSA-N,NOOJZWMVYKXTHJ,COC(=O)Nc1csc2c1NC(=O)CCCC2,geom_drugs,True,batch4,0.47258260846138,0.0187694747000932,0.0458067879080772,0.0330645740032196
NOOPXDGQDXMTEO-UHFFFAOYSA-N,NOOPXDGQDXMTEO,Cc1ccc2nc(NC(=O)C3CC3C)sc2c1,geom_drugs,True,batch4,0.8413913249969482,0.0,0.0,0.4107626676559448
NPDWSOFXZHOTRV-UHFFFAOYSA-N,NPDWSOFXZHOTRV,CC1CN(C(=S)Nc2ccc(F)cc2F)CC(C)O1,geom_drugs,True,batch4,0.9208582043647766,0.0,0.0,0.2915171682834625
NPGUYIWHZCFXDH-UHFFFAOYSA-N,NPGUYIWHZCFXDH,Cc1sc2nc(CN3CCCCC3)nc(Cl)c2c1C,geom_drugs,True,batch4,0.8276538848876953,0.0635654404759407,0.1315051019191742,0.0
NPNLOCUVZQPZPT-UHFFFAOYSA-N,NPNLOCUVZQPZPT,Nc1ncc(-c2ccccc2)n1CC1CCCO1,geom_drugs,True,batch4,1.0,0.0449468232691288,0.046293519437313,0.0
NPRSRVUZIOZFBF-UHFFFAOYSA-O,NPRSRVUZIOZFBF,COc1cccc(NC(=O)c2ccc[n+](C)c2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3875903189182281
NQDJXKOVJZTUJA-UHFFFAOYSA-N,NQDJXKOVJZTUJA,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.1598942577838897
NQFIMEZPUWWZCY-UHFFFAOYSA-N,NQFIMEZPUWWZCY,N#Cc1c(-c2ccccc2)cc(C2CC2)nc1N,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.3047595620155334
NQFWIIVFZUCWFL-UHFFFAOYSA-N,NQFWIIVFZUCWFL,Oc1c(C2=NCCNC(C(F)(F)F)=C2)ccc2ccccc12,geom_drugs,True,batch4,1.0,0.0029723700135946,0.0092250443994998,0.6291068196296692
NQGOLXWPOMFDOL-UHFFFAOYSA-N,NQGOLXWPOMFDOL,Cn1sc(NC(=O)c2ccccc2Cl)nc1=O,geom_drugs,True,batch4,0.4466391503810882,0.0185621008276939,0.0443589352071285,0.0
NQLUCFFZHYMBHT-UHFFFAOYSA-N,NQLUCFFZHYMBHT,O=C(NC1CCCCNC1=O)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6081719994544983
NRCADYLQJIGKKV-UHFFFAOYSA-N,NRCADYLQJIGKKV,Cc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1943949908018112
NROPKIPQDBNFSR-UHFFFAOYSA-N,NROPKIPQDBNFSR,O=S(=O)(NCc1ccccc1Br)c1cccs1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.6271969676017761
NRQUAVYOAZGFFD-JJPRUIFNSA-N,NRQUAVYOAZGFFD,Clc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
NRRMJTJKHPTFKN-UHFFFAOYSA-N,NRRMJTJKHPTFKN,Cc1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.3733376264572143
NRTWFHFDOAYOEX-UHFFFAOYSA-N,NRTWFHFDOAYOEX,CC(C)(C)CC(=O)NC(=S)N1CCCCCC1,geom_drugs,True,batch4,0.8017104268074036,0.0,0.0,0.0
NSAASZRPEXQECI-UHFFFAOYSA-N,NSAASZRPEXQECI,COC(=O)c1c(F)c(F)c(NCCO)c(F)c1F,geom_drugs,True,batch4,1.0,0.0243984684348106,0.0472382679581642,0.8326942920684814
NSBMONADDBJQIW-UHFFFAOYSA-N,NSBMONADDBJQIW,OC1CCN(Cc2ccc3ccccc3c2)CC1,geom_drugs,True,batch4,1.0,0.0468235090374946,0.1409806013107299,0.0
NSIGQRNDNSMTFY-UHFFFAOYSA-N,NSIGQRNDNSMTFY,O=c1c(Cl)c(NC2CC2)cnn1-c1ccccc1,geom_drugs,True,batch4,0.9808375239372252,0.0,0.0,0.4188320934772491
NSTFNUWWMSNXQS-PKNBQFBNSA-N,NSTFNUWWMSNXQS,N#C/C(=C\c1ccc[nH]1)C(=O)N1CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3835880160331726
NSZQYMXCSZUAMC-UHFFFAOYSA-N,NSZQYMXCSZUAMC,CN1CCN(S(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch4,1.0,0.1278789490461349,0.1364065110683441,0.7873196601867676
NTEXIBSAXOYORQ-UHFFFAOYSA-N,NTEXIBSAXOYORQ,Cc1ccnc(NCc2cc(C)ccc2O)c1,geom_drugs,True,batch4,1.0,0.1411096900701522,0.1657418459653854,0.6950938701629639
NTMUMEOLGHKQTE-UHFFFAOYSA-N,NTMUMEOLGHKQTE,Cc1cc(C)c2c(NC(=O)C3CC3)nn(C)c2n1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.3456062972545624
NTRUUEGSGXDSEC-UHFFFAOYSA-N,NTRUUEGSGXDSEC,O=C(NC1CC1)c1ccc(-c2ccccc2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3695524632930755
NTSUVELTZREXFU-UHFFFAOYSA-N,NTSUVELTZREXFU,CCNC(=O)N1C(=O)C2(OCCO2)c2ccccc21,geom_drugs,True,batch4,0.598231315612793,0.0144960340112447,0.044718213379383,0.2737756371498108
NTTYRHXFPFTUBX-UHFFFAOYSA-N,NTTYRHXFPFTUBX,COc1ccc(NC(=O)c2cccs2)cc1O,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.0
NTUPXCFLOOSZKT-UHFFFAOYSA-N,NTUPXCFLOOSZKT,Cc1ccc2c(c1)NC(=O)C(N1CCOCC1)(C(F)(F)F)O2,geom_drugs,True,batch4,0.8714034557342529,0.0078176949173212,0.0139849511906504,0.499682754278183
NTVKOBZDEJQFON-UHFFFAOYSA-N,NTVKOBZDEJQFON,CC1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,geom_drugs,True,batch4,0.995836079120636,0.0,0.0,0.1375719606876373
NUIAYYIPBYCJGE-UHFFFAOYSA-N,NUIAYYIPBYCJGE,CCC1NC(=S)NC(C)=C1C(=O)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2292462736368179
NUIYOQQHFRWQOP-UHFFFAOYSA-N,NUIYOQQHFRWQOP,COc1cccc(CNC(=O)c2cccs2)c1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.0
NUTMUOIVECVZDX-UHFFFAOYSA-O,NUTMUOIVECVZDX,O=C(OCC[NH+]1CCCCC1)c1ccccc1Cl,geom_drugs,True,batch4,1.0,0.0399952866137027,0.0848055928945541,0.0
NUUYLSYEZFKFHN-UHFFFAOYSA-N,NUUYLSYEZFKFHN,CCCCCn1c2c(c(=N)c3ccccc31)CCC2,geom_drugs,True,batch4,0.8276538848876953,1.3226823512013652e-06,0.152519941329956,0.0
NUWDOBHDAOIZDT-UHFFFAOYSA-N,NUWDOBHDAOIZDT,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.02636912278831
NVMSWIDDCFQLBN-UHFFFAOYSA-N,NVMSWIDDCFQLBN,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N1C(=O)c3ccccc3C21,geom_drugs,True,batch4,0.6460495591163635,0.0,0.0,0.6804502010345459
NVOYRZXIBNYOPS-UHFFFAOYSA-N,NVOYRZXIBNYOPS,Cc1cc(C)cc(NC(=S)NC(=O)C2CC2)c1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.0
NVTDKDSJNZSVEW-UHFFFAOYSA-N,NVTDKDSJNZSVEW,Cc1ccc(NC(=O)CC2CCCC2)c(Br)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3135779798030853
NVVMZNMAMDVIFQ-UHFFFAOYSA-N,NVVMZNMAMDVIFQ,Cc1ccc(CNC(=O)c2cnccn2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4356459081172943
NVZRNXMUDSPFSE-UHFFFAOYSA-N,NVZRNXMUDSPFSE,O=C(Nc1ccc(Cl)cc1Cl)NC1CCCC1,geom_drugs,True,batch4,1.0,0.0123186167329549,0.042953036725521,0.8371900916099548
NWZQCFJWPZRDRH-UHFFFAOYSA-N,NWZQCFJWPZRDRH,N#Cc1c2c(c[nH]c1=O)CCN2Cc1ccccc1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.654139518737793
NXAKZBFAGBEIJO-UHFFFAOYSA-N,NXAKZBFAGBEIJO,CC1CN(C(=S)Nc2ccc(Cl)cc2)CC(C)O1,geom_drugs,True,batch4,0.7076653242111206,0.0,0.0,0.255519688129425
NXIGRSUCNGBXTK-UHFFFAOYSA-N,NXIGRSUCNGBXTK,COc1cc(O)sc1C=Nc1ccc(Cl)cc1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.9734637141227722
NXNXAPTTZSRDRK-UHFFFAOYSA-N,NXNXAPTTZSRDRK,Cc1cc(C(=O)NCC(C)C)c2ccccc2n1,geom_drugs,True,batch4,0.8754721879959106,0.0,0.0,0.6694231033325195
NXXFWEZVAMWKPE-UHFFFAOYSA-N,NXXFWEZVAMWKPE,N=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3,geom_drugs,True,batch4,0.9232904314994812,0.0,0.0,0.51239013671875
NYFISKWSOTYSIX-BUHFOSPRSA-N,NYFISKWSOTYSIX,N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
NYMHJCJSIZQLDE-UHFFFAOYSA-N,NYMHJCJSIZQLDE,CC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
NYWSWZRINZFKBP-UHFFFAOYSA-N,NYWSWZRINZFKBP,CCc1ccc(NS(=O)(=O)c2cccs2)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.2895088791847229
NZSQNBHONQZHHP-UHFFFAOYSA-N,NZSQNBHONQZHHP,Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccccc2)C3CCC1,geom_drugs,True,batch4,0.8235852122306824,0.0957245603203773,0.1161835640668869,0.8464146256446838
OAEBUPKUIAXYTN-UHFFFAOYSA-N,OAEBUPKUIAXYTN,Cc1nc2ccccc2c(=O)n1NC(=O)C1CC1,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.1147989258170127
OAOCNVAUBWHGHZ-UHFFFAOYSA-O,OAOCNVAUBWHGHZ,O=C(C[NH+]1CCCCC1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,1.0,0.0912455320358276,0.1191694587469101,0.8428357243537903
OAODHSFREDSFTR-UHFFFAOYSA-N,OAODHSFREDSFTR,Nc1ccc(SC(F)(F)F)cc1C(=O)c1ccccc1,geom_drugs,True,batch4,0.8199369311332703,0.0042377822101116,0.0177240688353776,0.9123789668083192
OAXALGRMTBXDGH-UHFFFAOYSA-N,OAXALGRMTBXDGH,Cc1nc(N)nc(Cl)c1Cc1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OBAKTDCRXXSGHF-UHFFFAOYSA-N,OBAKTDCRXXSGHF,CC(C)c1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch4,0.468513935804367,0.0,0.0,0.3792597353458404
OBEXUAPBTUTPDV-UHFFFAOYSA-N,OBEXUAPBTUTPDV,CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3045769929885864
OBJXBGVRIMAFOI-UHFFFAOYSA-N,OBJXBGVRIMAFOI,O=C(OC1CN2CCC1CC2)c1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0901422649621963,0.0906078368425369,0.3603728413581848
OBQSKLCHFNSCAJ-UHFFFAOYSA-N,OBQSKLCHFNSCAJ,Cc1cc2n(n1)SC(Nc1ccc(F)c(Cl)c1)N2,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.0
OBSARIGTIAKPKM-UHFFFAOYSA-N,OBSARIGTIAKPKM,Cc1cccc(C)c1NC(=O)c1sc(Cl)nc1C,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.2497726082801818
OBTGYWKIIXKBPO-UHFFFAOYSA-N,OBTGYWKIIXKBPO,CC(C)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.3371730148792267
OBTIZYMVIHHEFI-UHFFFAOYSA-O,OBTIZYMVIHHEFI,O=C(NCC[NH+]1CCCC1)c1ccccc1Cl,geom_drugs,True,batch4,1.0,0.0509791225194931,0.1289392113685608,0.2773212492465973
OBYJAIXLAZKGPN-UHFFFAOYSA-N,OBYJAIXLAZKGPN,CC(=NCc1ccccc1)C1=C(O)COC1=O,geom_drugs,True,batch4,0.94516521692276,0.0271946415305137,0.0468927174806594,0.4105176329612732
OBYLNJVEKYTAIL-UHFFFAOYSA-N,OBYLNJVEKYTAIL,Cc1ccc(C(=O)NCc2ccccn2)cc1Cl,geom_drugs,True,batch4,0.8333140015602112,0.0,0.0,0.2108148783445358
OCAXFDULERPAJM-UHFFFAOYSA-O,OCAXFDULERPAJM,C[NH+]1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,geom_drugs,True,batch4,1.0,0.0585077367722988,0.1268379837274551,0.7192566990852356
OCCKDIBWNOAAIN-UHFFFAOYSA-N,OCCKDIBWNOAAIN,Cc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1,geom_drugs,True,batch4,0.9014156460762024,0.0122400065883994,0.035555675625801,0.2938214838504791
OCDFGWHAKIHFQG-UHFFFAOYSA-N,OCDFGWHAKIHFQG,CCCCn1c(Cc2ccccc2)n[nH]c1=S,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.1949258148670196
OCEHGVSIIHMTHY-UHFFFAOYSA-O,OCEHGVSIIHMTHY,Cc1ccc2c(C[NH+]3CCCCC3C)cc(=O)oc2c1,geom_drugs,True,batch4,1.0,0.0217439029365777,0.0658357813954353,0.322826623916626
OCHVBLDZZMKZDS-UHFFFAOYSA-N,OCHVBLDZZMKZDS,CC(C)N1CC=C(c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch4,1.0,0.0992401987314224,0.1212123706936836,0.3648477792739868
OCHZITKAJXOHRF-UHFFFAOYSA-N,OCHZITKAJXOHRF,O=C(NC1CCCCCCC1)c1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5197335481643677
OCLMMJLZDJWQAW-KHPPLWFESA-N,OCLMMJLZDJWQAW,COc1ccc(N/C=C2/CCCCC2=O)cc1,geom_drugs,True,batch4,0.94516521692276,0.0426422804594039,0.1557911932468414,0.117750272154808
OCMYHFQTAXFURL-UHFFFAOYSA-N,OCMYHFQTAXFURL,Cc1cccc(C)c1NC(=S)NC1CCCCC1,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.4907768964767456
OCRWEJGSBFHLKJ-UHFFFAOYSA-N,OCRWEJGSBFHLKJ,Cc1cc(O)cc(O)c1C=NCc1ccco1,geom_drugs,True,batch4,0.9711086750030518,0.0619188882410526,0.1144961938261985,0.4426105618476867
OCWGGIXLERHIFS-QPEQYQDCSA-N,OCWGGIXLERHIFS,C/C(=N/NC(=O)c1ccco1)c1ccc(Br)s1,geom_drugs,True,batch4,0.8454599976539612,0.0153730073943734,0.0452866069972515,0.278343915939331
OCWMCLZVPLFFEU-UHFFFAOYSA-N,OCWMCLZVPLFFEU,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc1,geom_drugs,True,batch4,0.833734393119812,0.004786979407072,0.0124335465952754,0.0
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ODHWVRVAHORMNP-QINSGFPZSA-N,ODHWVRVAHORMNP,Cc1ccc(/C=C2/CCc3c([nH]c4ccccc34)C2=O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6897312998771667
ODIVIOPUQSURNG-UHFFFAOYSA-N,ODIVIOPUQSURNG,CCOc1ccccc1NC(=O)Cc1cccs1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.0
ODLVALUJKNVRRX-NTEUORMPSA-N,ODLVALUJKNVRRX,[O-][N+]1=C2CCC/C(=N\O)C2=NC12CCCCC2,geom_drugs,True,batch4,1.0,0.0014094997895881,0.1829160749912262,0.1642029285430908
ODOHWZUZGUDPTI-UHFFFAOYSA-N,ODOHWZUZGUDPTI,O=C(Nc1cc(F)c(Br)cc1F)c1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4249611496925354
ODTOLAGVQAXYAV-UHFFFAOYSA-N,ODTOLAGVQAXYAV,CC1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.0
OEBSPMCYVVRUNV-UHFFFAOYSA-O,OEBSPMCYVVRUNV,CN1CC[NH+](Cc2ccccc2Sc2ccccc2)CC1,geom_drugs,True,batch4,0.8195165395736694,0.1097945272922515,0.1394000202417373,0.820408284664154
OEKNVAZTSIMVRD-UHFFFAOYSA-N,OEKNVAZTSIMVRD,COc1ccc(C2(O)C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch4,0.8413913249969482,0.0,0.0,0.3717591166496277
OEKSPBCHKUPWRQ-UHFFFAOYSA-N,OEKSPBCHKUPWRQ,CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.4082652926445007
OELXBSCZTWJVCA-UHFFFAOYSA-N,OELXBSCZTWJVCA,O=C(NC1CC1)C(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.2561589777469635
OENAVOGIKPEVCP-UHFFFAOYSA-N,OENAVOGIKPEVCP,CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.0990871042013168
OEWNODJZAJDYNA-UHFFFAOYSA-N,OEWNODJZAJDYNA,Cc1ccsc1C1C2=C(CCCC2=O)Nc2ncnn21,geom_drugs,True,batch4,0.2731721699237823,0.0,0.0,0.1865478157997131
OFMKKSBAKSDTKO-UHFFFAOYSA-N,OFMKKSBAKSDTKO,CN(C)P1(N(C)C)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,geom_drugs,True,batch4,0.753892183303833,0.0452051162719726,0.0457058958709239,0.6889117956161499
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OFWHZYYLDSQVNB-UHFFFAOYSA-N,OFWHZYYLDSQVNB,CCOC(=O)c1ccc2c(c1)[nH]c(=S)n2CC,geom_drugs,True,batch4,0.94516521692276,0.0235044714063406,0.0472495108842849,0.0
OGBLOJSCXQEWJM-UHFFFAOYSA-N,OGBLOJSCXQEWJM,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.3366391956806183
OGCGXUGBDJGFFY-UHFFFAOYSA-O,OGCGXUGBDJGFFY,OC(c1ccccc1)(c1ccccc1)C1CCC[NH2+]1,geom_drugs,True,batch4,0.8932783007621765,0.090971328318119,0.1140391007065773,0.6114530563354492
OGDJSFCPWSUYOZ-UHFFFAOYSA-N,OGDJSFCPWSUYOZ,CCCC1Cc2c(sc3ncnc(N)c23)CO1,geom_drugs,True,batch4,0.9751774072647096,0.0,0.0,0.0
OGKWIIQZJMKHDJ-UHFFFAOYSA-N,OGKWIIQZJMKHDJ,CC(=O)NC1(C2CCCCC2=O)CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OGPCYWYEKCTNBH-UHFFFAOYSA-N,OGPCYWYEKCTNBH,O=C(NCC1CCCO1)c1cccc2ccccc12,geom_drugs,True,batch4,1.0,0.0,0.0,0.4647484719753265
OGSYZHQHIOFWCF-UHFFFAOYSA-N,OGSYZHQHIOFWCF,Cc1nn(C)c(C)c1NC(=O)c1ccc(Br)o1,geom_drugs,True,batch4,0.7230842709541321,0.0,0.0,0.7615176439285278
OGWVNBMJFPRUIP-UHFFFAOYSA-N,OGWVNBMJFPRUIP,O=C1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21,geom_drugs,True,batch4,0.7935730814933777,0.0,0.0,0.2758416831493377
OGZCCGLTBCWOKV-UHFFFAOYSA-N,OGZCCGLTBCWOKV,CCN(C(=O)Nc1cccc(Cl)c1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0185712277889251,0.0429430305957794,0.6675454378128052
OHCGSPLSJSGOQU-UHFFFAOYSA-N,OHCGSPLSJSGOQU,Cc1ccc(C2=CSC3=NNC4(CCCCC4)NN23)cc1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.2802075743675232
OHCQAKRPZNYICE-UHFFFAOYSA-N,OHCQAKRPZNYICE,CCC1(C)Cc2ccccc2-c2nc(SC)[nH]c(=O)c21,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.2259127497673034
OHEQIHGFHCGZKW-UHFFFAOYSA-N,OHEQIHGFHCGZKW,CN(C)c1ccc(Nc2cc(Cl)ncn2)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.044386938214302
OHFQNJAIZIYKSC-UHFFFAOYSA-N,OHFQNJAIZIYKSC,Cc1cc(C)c(NC(=O)C2CCCN2C)c(C)c1,geom_drugs,True,batch4,1.0,0.0885358229279518,0.1274846792221069,0.4152913987636566
OHUGBNOFQYRUSV-UHFFFAOYSA-N,OHUGBNOFQYRUSV,O=C(CCn1cccc1)Nc1cc(F)ccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OIAWSPBFDGUORX-UHFFFAOYSA-N,OIAWSPBFDGUORX,O=S(=O)(Nc1ccc(F)cc1)N1CCOCC1,geom_drugs,True,batch4,0.9232904314994812,0.0100554544478654,0.0306589435786008,0.2896590828895569
OICNYDIYRIZPPR-UHFFFAOYSA-N,OICNYDIYRIZPPR,CC(C)(C)C(=O)N1NC(=Nc2ccccc2)SC1(C)C,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.4386988580226898
OIDXADKOPPNJOB-UHFFFAOYSA-N,OIDXADKOPPNJOB,Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1N,geom_drugs,True,batch4,1.0,0.0,0.0,0.0432979352772235
OIMSGYTYUKJLEZ-UHFFFAOYSA-N,OIMSGYTYUKJLEZ,CC1(C)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1,geom_drugs,True,batch4,0.8932783007621765,0.0187053252011537,0.0940699279308319,0.0
OIRPHHWRQRBBSQ-UHFFFAOYSA-O,OIRPHHWRQRBBSQ,C[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch4,0.9455856084823608,0.0505722984671592,0.0863333791494369,0.5295571088790894
OJGPZYOVPCCHBV-UHFFFAOYSA-N,OJGPZYOVPCCHBV,CS(=O)(=O)N1c2cccc3cccc(c23)S1(=O)=O,geom_drugs,True,batch4,0.520400881767273,0.0,0.0,0.4580910205841064
OJTJLUVBIYGCFS-UHFFFAOYSA-N,OJTJLUVBIYGCFS,O=C1OCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2,geom_drugs,True,batch4,0.59416264295578,0.0218852367252111,0.0467793866991996,0.0
OJTWILOQAYSBIU-UHFFFAOYSA-N,OJTWILOQAYSBIU,CC1(O)c2ccccc2C(=O)N1Cc1ccccc1,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.2878578007221222
OJUDIJXBZSAGOX-UHFFFAOYSA-N,OJUDIJXBZSAGOX,Cc1c(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc2n1C,geom_drugs,True,batch4,1.0,0.0843754857778549,0.1137793213129043,0.3141344785690307
OJUYYBQRKAAQEZ-UHFFFAOYSA-N,OJUYYBQRKAAQEZ,O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1Cl,geom_drugs,True,batch4,0.9946349859237672,0.0,0.0,0.6032252311706543
OJZPXUOLAGELTQ-UHFFFAOYSA-O,OJZPXUOLAGELTQ,CSC1=NC(C(Cl)(Cl)Cl)N=C(c2ccc(C)cc2)[NH2+]1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.0438859760761261
OKCSAFQONLQGIE-UHFFFAOYSA-N,OKCSAFQONLQGIE,CC(NC(=S)N1CCOCC1)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OKHWNJARAFKRRE-UHFFFAOYSA-O,OKHWNJARAFKRRE,C[NH2+]CCCC1Sc2ccccc2Oc2ccccc21,geom_drugs,True,batch4,0.7020052075386047,0.0627181380987167,0.1500745713710785,0.0
OKJFKPFBSPZTAH-UHFFFAOYSA-N,OKJFKPFBSPZTAH,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,geom_drugs,True,batch4,1.0,0.0,0.0,0.8486042618751526
OKOIDMXEIXEHAI-UHFFFAOYSA-N,OKOIDMXEIXEHAI,CC1=CC(C)(C)N2C(=O)C3(NCCc4c3[nH]c3ccccc43)c3cc(C)cc1c32,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.0284320060163736
OKWJGFXFJHMTCK-UHFFFAOYSA-N,OKWJGFXFJHMTCK,CC1=NN(C(=O)c2ccoc2C)C(O)(C(F)(F)F)C1,geom_drugs,True,batch4,1.0,0.0035692157689481,0.0071664196439087,0.0
OLUVSIPIGCVJJY-UHFFFAOYSA-N,OLUVSIPIGCVJJY,C=CCC(O)c1c(-c2ccccc2)nn(C)c1Cl,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.7372567057609558
OLWHGRQYWMCMLS-UHFFFAOYSA-N,OLWHGRQYWMCMLS,O=c1cnnc(Nc2cccc(C(F)(F)F)c2)[nH]1,geom_drugs,True,batch4,0.4206956624984741,0.0005198698490858,0.011896314099431,0.2397116124629974
OLWONPZKXXIRTJ-UHFFFAOYSA-N,OLWONPZKXXIRTJ,CC(C(=O)NC1CC1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,1.0,0.0014274675631895,0.0115516008809208,0.1877301931381225
OLXFZSOOFXVMPT-UHFFFAOYSA-N,OLXFZSOOFXVMPT,O=C(Nc1ccccc1-c1ccccc1)C1CCCC1,geom_drugs,True,batch4,0.8495286703109741,0.0,0.0,0.0
OMGWTYQQOSNJHG-UHFFFAOYSA-N,OMGWTYQQOSNJHG,CSc1ccccc1NC(=S)NC1CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7137303948402405
OMKXVLCYWAFEIE-UHFFFAOYSA-N,OMKXVLCYWAFEIE,O=C(Cc1ccc(F)cc1)NC1CCCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OMVYXQCHRMYOEY-UHFFFAOYSA-N,OMVYXQCHRMYOEY,Cc1ccc(C2=NNC(c3cccc(F)c3)S2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.8037098050117493
ONCZANNOYOEJAZ-UHFFFAOYSA-N,ONCZANNOYOEJAZ,O=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1,geom_drugs,True,batch4,0.9018360376358032,0.0053209369070827,0.0107472520321607,0.0
ONJCGOKTNJHZLI-UHFFFAOYSA-N,ONJCGOKTNJHZLI,COc1ccccc1NC(=O)C1CCCCC1,geom_drugs,True,batch4,0.949233889579773,0.0,0.0,0.7560094594955444
ONOMMUGEFFQYSU-UHFFFAOYSA-N,ONOMMUGEFFQYSU,S=C(NCCc1ccccc1)N1CCOCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
ONUABNZBAINFMH-UHFFFAOYSA-N,ONUABNZBAINFMH,Cc1cccc(C)c1NC(=O)N1CCCCCCC1,geom_drugs,True,batch4,1.0,0.0200216304510831,0.0428288206458091,0.2930269241333008
ONWKZPCNAKPGTK-UHFFFAOYSA-N,ONWKZPCNAKPGTK,CC(C)(C)CC(=O)Nc1nnc(C(F)(F)F)s1,geom_drugs,True,batch4,0.8754721879959106,0.006587628275156,0.0108027067035436,0.6688359975814819
ONWLHEBUBNCKHN-XNTDXEJSSA-N,ONWLHEBUBNCKHN,Oc1ccccc1/C=N/NC1=NCCCCC1,geom_drugs,True,batch4,1.0,0.0448647104203701,0.1529789417982101,0.0511147379875183
OOAFJNWLNXSWAY-UHFFFAOYSA-N,OOAFJNWLNXSWAY,CCc1nc2sc(C#N)c(N)c2c2c1CCCC2,geom_drugs,True,batch4,0.7157426476478577,0.0,0.0,0.3878020942211151
OOASYVSFHAGPIX-UHFFFAOYSA-N,OOASYVSFHAGPIX,O=C1CSC(=Nc2ccccc2)N1Cc1ccccc1,geom_drugs,True,batch4,0.9711086750030518,0.0649249702692031,0.0720051303505897,0.3975862264633178
OOCFUXZSESFZOD-UHFFFAOYSA-N,OOCFUXZSESFZOD,O=C(NC1CCCCC1)N1CCCCCCC1,geom_drugs,True,batch4,1.0,0.039641547948122,0.0417166948318481,0.3643326163291931
OOEWKJHFFYCQBM-ZHACJKMWSA-N,OOEWKJHFFYCQBM,Cc1ccc(/C=C/C(=O)c2ccccc2O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6394734978675842
OOJOMKIJUBIJPI-UHFFFAOYSA-N,OOJOMKIJUBIJPI,Cn1ncc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,0.7721186280250549,0.0049335649237036,0.0115188546478748,0.0
OOUFPFZCDKGJHH-UHFFFAOYSA-O,OOUFPFZCDKGJHH,CC(C[NH+]1CCCCC1)OC(=O)c1ccco1,geom_drugs,True,batch4,0.9232904314994812,0.0376401208341121,0.0720326229929924,0.7237015962600708
OOYDGWHUBKVBPQ-UHFFFAOYSA-N,OOYDGWHUBKVBPQ,CN1CCN(C(=O)c2ccc3ccccc3c2)CC1,geom_drugs,True,batch4,1.0,0.1234366744756698,0.1377943903207779,0.5786674618721008
OPBJPFYGPTWHOJ-UHFFFAOYSA-N,OPBJPFYGPTWHOJ,Cc1cc(Cl)ccc1NNC(=O)c1cccs1,geom_drugs,True,batch4,0.9070757627487184,0.0,0.0,0.3339323699474334
OPNUROKCUBTKLF-UHFFFAOYSA-N,OPNUROKCUBTKLF,Cc1ccccc1NC(=N)Nc1ccccc1C,geom_drugs,True,batch4,1.0,0.0188924353569746,0.0435651093721389,0.1964581310749054
OPNXLNZVQCVBJC-UHFFFAOYSA-N,OPNXLNZVQCVBJC,CC(C)C12CN3CC(C(C)C)(CN(C1)C3(C)C)C2=O,geom_drugs,True,batch4,0.9014156460762024,0.1262015551328659,0.1363283544778823,0.7693012952804565
OPWCVPAEKSXDEJ-UHFFFAOYSA-N,OPWCVPAEKSXDEJ,COc1ccc(NC(=O)N2CCCCC2)cc1,geom_drugs,True,batch4,1.0,0.0218660682439804,0.0430936887860298,0.515619158744812
OQAXJUGVYXZPDB-UHFFFAOYSA-N,OQAXJUGVYXZPDB,CCc1ccccc1NC(=O)Nc1cccs1,geom_drugs,True,batch4,0.9711086750030518,0.018322966992855,0.0422577820718288,0.0272767972201108
OQTKGYZKQDDSHB-UHFFFAOYSA-N,OQTKGYZKQDDSHB,CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.5601787567138672
OQXIHVZAXNRASY-UHFFFAOYSA-N,OQXIHVZAXNRASY,Cc1sc2nc(CN3CCCC3)nc(Cl)c2c1C,geom_drugs,True,batch4,0.8333140015602112,0.0179373826831579,0.1524162888526916,0.2079479247331619
OQYHNKPEKXBZEB-UHFFFAOYSA-N,OQYHNKPEKXBZEB,Cc1ccc(C)c(NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
ORADJLLRPKIENX-UHFFFAOYSA-N,ORADJLLRPKIENX,CC(=O)CC(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,0.905859649181366,0.0077425530180335,0.0118649499490857,0.5639528632164001
ORFDJENNCFHCQO-UHFFFAOYSA-N,ORFDJENNCFHCQO,O=C(NC1CCCCCCC1)c1cccnc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
ORHCZRXGLKBGRU-UHFFFAOYSA-N,ORHCZRXGLKBGRU,Cc1cc2c(cc1C)CSC(c1ccc(O)cc1)SC2,geom_drugs,True,batch4,1.0,0.0,0.0,0.3273225128650665
ORKMIGLGUAICGQ-UHFFFAOYSA-N,ORKMIGLGUAICGQ,CC1CC(=O)N(C)c2cc([N+](=O)[O-])ccc2N1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3290829956531524
ORKYKERCMQZUBV-UHFFFAOYSA-N,ORKYKERCMQZUBV,CC(=O)C1=C(C)NC(=O)CC1c1ccc(Br)cc1,geom_drugs,True,batch4,0.7230842709541321,0.0,0.0,0.7307424545288086
ORSVCYWWCJMIQX-UHFFFAOYSA-N,ORSVCYWWCJMIQX,CN1CCC2(CC1)NC(=O)C1=C(CN(C)CC1)N2,geom_drugs,True,batch4,0.949233889579773,0.0568369105458259,0.1456860601902008,0.292573869228363
ORUSSCAZYPBUJH-MHWRWJLKSA-N,ORUSSCAZYPBUJH,O/N=C1\CCCc2c1nc(-c1ccccc1F)n2O,geom_drugs,True,batch4,0.8920621871948242,0.1451803892850875,0.1878060102462768,0.6802420020103455
OSFFFMWAXURKPD-UHFFFAOYSA-N,OSFFFMWAXURKPD,O=C1CCCC1C(=O)Nc1ccc2ccccc2c1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.4228975772857666
OSOHYOOOJHCIHK-UHFFFAOYSA-N,OSOHYOOOJHCIHK,COc1cc2c(cc1OC)C(c1ccccc1F)NCC2,geom_drugs,True,batch4,0.918005645275116,0.0161454156041145,0.13140170276165,0.0
OSVMTWJCGUFAOD-KZQROQTASA-N,OSVMTWJCGUFAOD,C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch4,1.0,0.0,0.0,0.6676830649375916
OSWPAYMNNXDKOV-UHFFFAOYSA-N,OSWPAYMNNXDKOV,CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3065305650234222
OTGZNHVSRDVCDH-UHFFFAOYSA-N,OTGZNHVSRDVCDH,Cc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.6714030504226685
OTIKVFFRQRTXKP-LZWSPWQCSA-N,OTIKVFFRQRTXKP,C/C=C(\C)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch4,1.0,0.1022044718265533,0.102460041642189,0.6899054646492004
OTJQARSPUSRQPU-UHFFFAOYSA-N,OTJQARSPUSRQPU,Cc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.3377261459827423
OTKGNMGTOAEHKH-VGOFMYFVSA-N,OTKGNMGTOAEHKH,O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1,geom_drugs,True,batch4,0.9670400023460388,0.0,0.0,0.0625152811408042
OTKNKZQGVVEVLP-UHFFFAOYSA-N,OTKNKZQGVVEVLP,Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12,geom_drugs,True,batch4,0.7716982960700989,0.0017627453198656,0.0468987934291362,0.295053094625473
OTLGTGQTFJKEOE-HKUYNNGSSA-O,OTLGTGQTFJKEOE,Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1[NH+]2S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,0.5970152020454407,0.092950128018856,0.1470390260219574,0.8078170418739319
OTOMIICXPNUNMN-UHFFFAOYSA-O,OTOMIICXPNUNMN,CC1C[NH+](Cc2ccc(C#N)cc2Cl)CC(C)O1,geom_drugs,True,batch4,1.0,0.069719024002552,0.1456139236688614,0.0
OTPHHUDMBMHMDE-UHFFFAOYSA-N,OTPHHUDMBMHMDE,Cc1cc(C)cc(NS(=O)(=O)c2cccs2)c1,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.0
OTUFNFFXFHPOJK-UHFFFAOYSA-N,OTUFNFFXFHPOJK,Cc1cccc(C)c1NC(=S)N1CC(C)OC(C)C1,geom_drugs,True,batch4,0.8276538848876953,0.0,0.0,0.1845725625753402
OTVNXYQKOLOLGW-HWKANZROSA-N,OTVNXYQKOLOLGW,O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc[nH]1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.562878429889679
OTXOLUQWWJACCC-UHFFFAOYSA-N,OTXOLUQWWJACCC,O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CC1,geom_drugs,True,batch4,0.8430428504943848,0.0,0.0,0.4435626864433288
OTZVBZFYMFTYKH-UHFFFAOYSA-N,OTZVBZFYMFTYKH,Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2,geom_drugs,True,batch4,0.85518878698349,0.0,0.0,0.3442004024982452
OUIZFMOEMNKBRG-UHFFFAOYSA-N,OUIZFMOEMNKBRG,O=C(Cn1ccccc1=O)NCc1ccc(F)cc1,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.6792570948600769
OUXGAIHLHUOONA-UHFFFAOYSA-N,OUXGAIHLHUOONA,CCc1ccc(NC(=O)c2ccccc2Br)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OVCCKTVJNGWECO-UHFFFAOYSA-N,OVCCKTVJNGWECO,c1cc2c(cc1C1CCCCC1)c1c3n2CCN=C3CCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.7131971716880798
OVEHKGROSRNRCP-UHFFFAOYSA-N,OVEHKGROSRNRCP,CCC1CCCCN1C(=S)NC(=O)c1cccs1,geom_drugs,True,batch4,0.953302562236786,0.0,0.0,0.0
OVKLGLWMXNGLOV-UHFFFAOYSA-N,OVKLGLWMXNGLOV,Cc1ccc2c(CN3CCOCC3)cc(=O)oc2c1,geom_drugs,True,batch4,0.8932783007621765,0.009837937541306,0.0760320276021957,0.114932119846344
OVTBSTZJAQXFMX-UHFFFAOYSA-N,OVTBSTZJAQXFMX,CC1CC(C)(C)CC2(C1)NC(=S)N(c1ccccc1)N2,geom_drugs,True,batch4,0.5722878575325012,0.0,0.0,0.2878561913967132
OVTVITATUYGACO-UHFFFAOYSA-O,OVTVITATUYGACO,Cc1c(C)n(CC(O)C[NH+]2CCCCC2)c2ccccc12,geom_drugs,True,batch4,1.0,0.0355552323162555,0.1254428029060363,0.2684087455272674
OVWGAGKOPGNUGC-UHFFFAOYSA-N,OVWGAGKOPGNUGC,O=C(CCc1ccccc1)Nc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.6256644129753113
OVZJWODREFQSFQ-OVCLIPMQSA-N,OVZJWODREFQSFQ,C/C(=N\NC(=S)Nc1ccc(F)cc1)C1CC1,geom_drugs,True,batch4,0.6501182317733765,0.0,0.0,0.5227630138397217
OWNVDQMMAGVGIL-UHFFFAOYSA-N,OWNVDQMMAGVGIL,CC(C)N=C(Nc1ccccc1)c1cccnc1,geom_drugs,True,batch4,0.9192217588424684,0.1404077261686325,0.1438899487257003,0.5750628709793091
OWTMVNXTSRLIBJ-UHFFFAOYSA-N,OWTMVNXTSRLIBJ,Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)n1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OWWJCOWRPZOEHI-YVMONPNESA-N,OWWJCOWRPZOEHI,O=[N+]([O-])/C=C\c1ccc(N2CCCC2)c(F)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1863199770450592
OXGJWTBAFKSYOI-HNQUOIGGSA-N,OXGJWTBAFKSYOI,O=C(/C=C/c1ccncc1)c1cc(Cl)ccc1O,geom_drugs,True,batch4,1.0,0.0,0.0,0.0518412254750728
OXQRSNLENDFJRJ-UHFFFAOYSA-N,OXQRSNLENDFJRJ,CCc1cccc(CC)c1NC(=O)c1ccccc1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.192122146487236
OXVBDWQZFXYFOC-UHFFFAOYSA-N,OXVBDWQZFXYFOC,FC(F)(F)c1ccc(NCCc2ccccc2)nc1,geom_drugs,True,batch4,1.0,0.0063429572619497,0.0116230929270386,0.2349097728729248
OXVBHSXGJAFVAU-UHFFFAOYSA-N,OXVBHSXGJAFVAU,O=C(Nc1ccc(Cl)cn1)Nc1ccccc1F,geom_drugs,True,batch4,0.7445386648178101,0.0216653086245059,0.0433306284248828,0.0
OYARWQLRRIGPMG-XFXZXTDPSA-N,OYARWQLRRIGPMG,O=C1Nc2ccccc2S/C1=C\C(=O)N1CCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OYEGHBUYBPRZRE-UHFFFAOYSA-N,OYEGHBUYBPRZRE,CCOC(=O)CNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,0.9070757627487184,0.014100169762969,0.0282660201191902,0.0
OYEOHKHOGJSXGY-XNTDXEJSSA-N,OYEOHKHOGJSXGY,CC1CCCC(C)N1/N=C/c1ccc(O)cc1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.1694821417331695
OYKHWISHEYHDKB-UHFFFAOYSA-N,OYKHWISHEYHDKB,Cc1ccccc1C(=O)Nc1cccc(C#N)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OYLCUBJGWXJMOR-UHFFFAOYSA-O,OYLCUBJGWXJMOR,Cc1c(C[NH+](C)C)c2c(n1C)C(=O)c1ccc(Br)cc1-2,geom_drugs,True,batch4,0.6233790516853333,0.0006637857295572,0.1399718225002288,0.0
OYOPDPNOZYCMMQ-UHFFFAOYSA-N,OYOPDPNOZYCMMQ,N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2,geom_drugs,True,batch4,0.47258260846138,0.0015328996814787,0.1612388342618942,0.0
OYPVWDJEBCFMMT-UHFFFAOYSA-O,OYPVWDJEBCFMMT,CCOc1ccc(Cl)cc1C[NH+]1CCOCC1,geom_drugs,True,batch4,0.8852009773254395,0.0186977218836545,0.1384472697973251,0.1244640126824379
OYQUZMARTWRXNU-UHFFFAOYSA-N,OYQUZMARTWRXNU,CS(=O)(=O)N(Cc1ccccc1F)c1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
OYQXGZZCMKOOAQ-UHFFFAOYSA-O,OYQXGZZCMKOOAQ,Cc1cccc(Cl)c1OCCC[NH+]1CCOCC1,geom_drugs,True,batch4,1.0,0.0898152142763137,0.1294959187507629,0.4616349041461944
OZJZAHYJFKHRHA-UHFFFAOYSA-N,OZJZAHYJFKHRHA,N=c1c2c(n(Cc3ccc(Cl)cc3Cl)c3c1CCC3)CCCC2,geom_drugs,True,batch4,0.9946349859237672,4.161702236160636e-06,0.1489208489656448,0.0
OZMXFXOHCUEEPD-UHFFFAOYSA-N,OZMXFXOHCUEEPD,CCOC(=O)c1sc(N)nc1-c1ccccc1,geom_drugs,True,batch4,0.7198113203048706,0.0013589299051091,0.0468235462903976,0.0
OZONQMSEVPSFDX-UHFFFAOYSA-N,OZONQMSEVPSFDX,CCc1ccccc1NC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2243067622184753
OZOSCYRCHSTZNX-UHFFFAOYSA-N,OZOSCYRCHSTZNX,Cc1ccccc1NC(=O)N(C(C)C)C(C)C,geom_drugs,True,batch4,1.0,0.0301966238766908,0.043108019977808,0.4515854120254516
OZQAPPQULULNIX-UHFFFAOYSA-N,OZQAPPQULULNIX,CC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,1.0,0.0321130380034446,0.0686836987733841,0.0
OZQGKCSLYNOXSK-UHFFFAOYSA-N,OZQGKCSLYNOXSK,C=C1CN(Cc2ccccc2)S(=O)(=O)c2ccccc21,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.1645468175411224
OZYYUZYHDXJSPP-UHFFFAOYSA-N,OZYYUZYHDXJSPP,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCNCC1,geom_drugs,True,batch4,1.0,0.1437711715698242,0.1508838236331939,0.6794815063476562
PABJUNGANLXHMX-UHFFFAOYSA-N,PABJUNGANLXHMX,O=c1cc(CN2CCCCCC2)nc2sccn12,geom_drugs,True,batch4,0.8714034557342529,0.0204701647162437,0.1300992518663406,0.0
PAGPVSQZNPBQLP-UHFFFAOYSA-N,PAGPVSQZNPBQLP,COc1cccc(C(=O)Nc2nc(C)cs2)c1,geom_drugs,True,batch4,0.86733478307724,0.0,0.0,0.0
PAKRZLMYMVOYMJ-UHFFFAOYSA-N,PAKRZLMYMVOYMJ,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1)C2,geom_drugs,True,batch4,1.0,0.0228107273578643,0.1227308064699173,0.0
PAUYIMMORLESDR-UHFFFAOYSA-N,PAUYIMMORLESDR,CCc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2,geom_drugs,True,batch4,0.8932783007621765,0.050952062010765,0.1799061149358749,0.6094356775283813
PAXDYIXKAQKWHO-UHFFFAOYSA-N,PAXDYIXKAQKWHO,CC1CCN(C(=S)NC(=O)c2cccs2)CC1,geom_drugs,True,batch4,0.9014156460762024,0.0,0.0,0.387079119682312
PAXRPWSXCPTPCA-QINSGFPZSA-N,PAXRPWSXCPTPCA,Cc1cccc(C)c1NC(=O)/N=C1/CCCN1C,geom_drugs,True,batch4,0.8973469734191895,0.0546103119850158,0.0799602195620536,0.3550017476081848
PAXRPWSXCPTPCA-UHFFFAOYSA-N,PAXRPWSXCPTPCA,Cc1cccc(C)c1NC(=O)N=C1CCCN1C,geom_drugs,True,batch4,0.8973469734191895,0.0546103119850158,0.0799602195620536,0.3550017476081848
PAXWRKNFOCXVFX-UHFFFAOYSA-N,PAXWRKNFOCXVFX,Cc1nc(-c2ccccc2OC(F)(F)F)[nH]c(=O)c1Cl,geom_drugs,True,batch4,0.7814270853996277,0.0036939261481165,0.0074248104356229,0.6289923787117004
PBBMHDQZZBVLCA-UHFFFAOYSA-N,PBBMHDQZZBVLCA,CC(C)n1c(=O)c2c(O)cc(=O)oc2c2ccccc21,geom_drugs,True,batch4,0.5422756671905518,0.0448356829583644,0.0462525933980941,0.3314736783504486
PBKANRDRZYZADH-BQYQJAHWSA-N,PBKANRDRZYZADH,O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1,geom_drugs,True,batch4,0.86733478307724,0.0,0.0,0.3046953380107879
PBLJMEYPQQDGOA-UHFFFAOYSA-N,PBLJMEYPQQDGOA,O=C(NC1CCCCC1)Sc1ccc(Cl)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
PBLVVYSRYXOMHL-UHFFFAOYSA-N,PBLVVYSRYXOMHL,Cc1cc(Cl)ccc1NC(=O)CN1CCCC1,geom_drugs,True,batch4,1.0,0.115326315164566,0.1153561547398567,0.523493766784668
PBMZKPGBDXRROD-UHFFFAOYSA-N,PBMZKPGBDXRROD,O=C(Nc1ccc2c(c1)OCCO2)c1cccs1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.1703582555055618
PBOHESJEVQYCEV-UHFFFAOYSA-N,PBOHESJEVQYCEV,CC(C)CCn1c(C(C)O)nc2ccccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
PBOSUJQHYYRGHM-UHFFFAOYSA-N,PBOSUJQHYYRGHM,CC(C)c1ncc(C(O)c2ccccc2)n1C,geom_drugs,True,batch4,1.0,0.167391300201416,0.1706622689962387,0.5799995064735413
PBVNPAXBMIYDQZ-UHFFFAOYSA-N,PBVNPAXBMIYDQZ,Cc1ccc(NC(=S)NCc2cccn2C)cc1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.50152188539505
PBVULLRINDWBNR-UHFFFAOYSA-N,PBVULLRINDWBNR,CC(C)(C)NC(=O)N1CCn2cccc2C1c1ccccc1F,geom_drugs,True,batch4,0.8742560744285583,0.0240064226090908,0.0420511625707149,0.5515874028205872
PCPKDGXBGYQAOT-UHFFFAOYSA-N,PCPKDGXBGYQAOT,S=C(NCc1ccccc1Cl)NC1CCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
PDAGOZUXRAONKQ-UHFFFAOYSA-N,PDAGOZUXRAONKQ,CNC(=S)N1N=C(c2cccs2)CC1c1ccc(F)cc1,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.5853757858276367
PDAMPHVPUCYNNK-UHFFFAOYSA-N,PDAMPHVPUCYNNK,CC1CN(C(=S)Nc2ccccc2C(F)(F)F)CC(C)O1,geom_drugs,True,batch4,0.9455856084823608,0.0103761842474341,0.0105296792462468,0.5837173461914062
PDDZIKHNUPMLDS-DHIUTWEWSA-O,PDDZIKHNUPMLDS,CN1CCc2c(c3c(n2C)CC[NH+](C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1,geom_drugs,True,batch4,0.47258260846138,0.0537943467497825,0.12957064807415,0.343806117773056
PDIXWXRVZLZMKD-UHFFFAOYSA-N,PDIXWXRVZLZMKD,CC1(C)CC2(CCO1)N1CC3(C)CN2CC(C)(C1)C3O,geom_drugs,True,batch4,1.0,0.1197905391454696,0.1208358183503151,0.7336736917495728
PDOPQVBMUMHBGQ-UHFFFAOYSA-N,PDOPQVBMUMHBGQ,Cn1cccc1C(=O)NCCc1ccccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
PEBXETPRCGPURQ-UHFFFAOYSA-O,PEBXETPRCGPURQ,Cc1nc2ccc([NH2+]C3=NCCCCC3)cc2s1,geom_drugs,True,batch4,0.9192217588424684,0.1262107044458389,0.137401670217514,0.3765981495380401
PEECVRVLAKJKOM-UHFFFAOYSA-N,PEECVRVLAKJKOM,Cc1ccc2oc(=O)cc(CN3CCCCC3)c2c1,geom_drugs,True,batch4,0.9014156460762024,0.0707238465547561,0.0746864601969719,0.4975230395793915
PEQBWSMHCRJRLQ-UHFFFAOYSA-N,PEQBWSMHCRJRLQ,O=c1[nH]c2ccccc2n1CCC1CCCCC1,geom_drugs,True,batch4,1.0,0.0195771753787994,0.0419893935322761,0.2613109052181244
PEUDTGQBHWMHRS-UHFFFAOYSA-N,PEUDTGQBHWMHRS,O=C(CN1CCNCC1)Nc1ccccc1Cl,geom_drugs,True,batch4,1.0,0.0517524294555187,0.1528522074222564,0.4651699960231781
PEWZEBAJUXAQDH-UHFFFAOYSA-N,PEWZEBAJUXAQDH,Cc1cccc(NC(=S)NCc2cccs2)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.7252365350723267
PFIFUPREXYRZHG-UHFFFAOYSA-N,PFIFUPREXYRZHG,Cc1cccc(NC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)c1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.5482814311981201
PFZUPKRISONTCC-UHFFFAOYSA-N,PFZUPKRISONTCC,COc1cccc(NC(=O)c2ccn(C)n2)c1,geom_drugs,True,batch4,0.9192217588424684,0.0,0.0,0.0
PGDNUNPWXARWPU-UHFFFAOYSA-N,PGDNUNPWXARWPU,O=S(=O)(Cc1ccccc1)Nc1cccc(F)c1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.0
PGTVWKLGGCQMBR-FLBATMFCSA-N,PGTVWKLGGCQMBR,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch4,1.0,0.0,0.0,0.1409065425395965
PHEYITKTECGDDX-UHFFFAOYSA-N,PHEYITKTECGDDX,Cn1c(=O)n(C)c2cc(NC(=O)CCl)ccc21,geom_drugs,True,batch4,0.8973469734191895,0.0212020128965377,0.0442287288606166,0.5463501811027527
PHGNEFRAUMYAQJ-UHFFFAOYSA-N,PHGNEFRAUMYAQJ,O=C(Nc1ccccc1)N1CCC(=S)Nc2ccccc21,geom_drugs,True,batch4,0.6719930768013,0.0168352760374546,0.0284680109471082,0.4153818488121032
PHGOCHSYEFNMQT-UHFFFAOYSA-N,PHGOCHSYEFNMQT,CC(=O)Nc1ccc(N2CC(C)(C)C2=O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
PHNPJMNJTLYYAU-UHFFFAOYSA-N,PHNPJMNJTLYYAU,CC(C)=NNc1nc(-c2ccccc2)c(C)s1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.2686116099357605
PHSJJLICQTWSOW-UHFFFAOYSA-N,PHSJJLICQTWSOW,CC(=O)Nc1cc(C(C)C)c(O)c(C(C)C)c1,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.4654457569122314
PHZLPPXHFATYTA-UHFFFAOYSA-N,PHZLPPXHFATYTA,CCCNC(=O)c1cc2ccccc2c(=O)o1,geom_drugs,True,batch4,0.9711086750030518,0.0077064442448318,0.0479497835040092,0.2465972751379013
PIALZYNUNCIZLT-VAWYXSNFSA-N,PIALZYNUNCIZLT,Cc1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
PIEITWHBCBZMKX-UHFFFAOYSA-N,PIEITWHBCBZMKX,NC(=O)c1ccccc1N=Cc1ccccn1,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.134871244430542
PIFDRBGCMLGBSP-UHFFFAOYSA-N,PIFDRBGCMLGBSP,CC1=[N+]([O-])C(C)(C)C(c2ccc(Br)cc2)=[N+]1[O-],geom_drugs,True,batch4,0.7230842709541321,0.0378147736191749,0.1036212146282196,0.4358015060424804
PIMOKRKXBVBGIP-UHFFFAOYSA-N,PIMOKRKXBVBGIP,COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1,geom_drugs,True,batch4,0.8195165395736694,0.0904543474316597,0.0957376882433891,0.6745679378509521
PJOSGGCYLRZVNE-UHFFFAOYSA-N,PJOSGGCYLRZVNE,O=C(Cc1ccc(Br)cc1)NC1CCCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
PJPAFLGFCXGCRU-UHFFFAOYSA-N,PJPAFLGFCXGCRU,CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccccc21,geom_drugs,True,batch4,1.0,0.0,0.0,0.427863210439682
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PMJMUMQTDVNRJP-UHFFFAOYSA-N,PMJMUMQTDVNRJP,S=C(NCC1CCCO1)Nc1ccccc1Cl,geom_drugs,True,batch4,0.676061749458313,0.0,0.0,0.0
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PNBLAGJAUXZQTL-UHFFFAOYSA-N,PNBLAGJAUXZQTL,O=C(NC(=S)Nc1ccccn1)c1ccccc1,geom_drugs,True,batch4,0.5463443398475647,0.0,0.0,0.1272894144058227
PNIAQTXJVGYYMH-UHFFFAOYSA-N,PNIAQTXJVGYYMH,CC1(C)CC(=O)c2c(Cc3ccccc3)n[nH]c2C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4940855205059051
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PPZQMHXDQXPIHV-XBXAJMJHSA-N,PPZQMHXDQXPIHV,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch4,1.0,0.0236993916332721,0.0664014145731926,0.6934356689453125
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PTVVZBAZKFPLDI-UHFFFAOYSA-N,PTVVZBAZKFPLDI,C=C1SC(Nc2c(C)cccc2C)=NC12CCCCC2,geom_drugs,True,batch4,1.0,0.0493040680885314,0.1131311655044555,0.0
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PVGPUSNDKQPJAV-UHFFFAOYSA-O,PVGPUSNDKQPJAV,Clc1ccc2nc(C[NH+]3CCCCCC3)cn2c1,geom_drugs,True,batch4,1.0,0.0862747356295585,0.1301314830780029,0.8365005254745483
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PXAFFKGVHUUBFQ-UHFFFAOYSA-N,PXAFFKGVHUUBFQ,Fc1ccc(CNC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
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SCNGDXNAAUJPGJ-UHFFFAOYSA-N,SCNGDXNAAUJPGJ,CC(C)C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1,geom_drugs,True,batch4,0.6460495591163635,0.0002418227813905,0.0118942521512508,0.1727984249591827
SCOWKNXYFQEIPG-UHFFFAOYSA-O,SCOWKNXYFQEIPG,CC[NH2+]Cc1ccccc1OCc1ccccc1,geom_drugs,True,batch4,1.0,0.0343422479927539,0.1470709890127182,0.3767613172531128
SCWGFVNUJVKSPF-DAXSKMNVSA-N,SCWGFVNUJVKSPF,CN1CCN(C(=O)/C=C\c2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,1.0,0.054635789245367,0.1384250372648239,0.3031131625175476
SCXFXYMCYMLNSO-UHFFFAOYSA-N,SCXFXYMCYMLNSO,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1F,geom_drugs,True,batch4,1.0,0.003626752179116,0.0470573417842388,0.4712636172771454
SDGJDKNCDDMKLR-UHFFFAOYSA-N,SDGJDKNCDDMKLR,CC(C)CCn1c(=S)[nH]c2ncccc2c1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.2616390585899353
SDJLPHLHIMFLJY-UHFFFAOYSA-N,SDJLPHLHIMFLJY,O=C(CCc1ccccc1)Nc1ccccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
SDZANJKKVKNGCS-UHFFFAOYSA-O,SDZANJKKVKNGCS,CC[NH2+]c1nc(C23CC4CC(CC(C4)C2)C3)cs1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3153113424777984
SECHNLXDFGYFOW-UHFFFAOYSA-N,SECHNLXDFGYFOW,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,1.0,0.0034763675648719,0.1471027433872223,0.4098064005374908
SEEZAERQTPGDHV-XGICHPGQSA-N,SEEZAERQTPGDHV,O=C(N/N=C\c1ccc(F)cc1)c1csnn1,geom_drugs,True,batch4,0.6938678622245789,0.0,0.0,0.4687754213809967
SEJYMJHUTOFAOL-UHFFFAOYSA-N,SEJYMJHUTOFAOL,CCc1ccc(NC(=O)Cn2cccc2)cc1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.0
SEKSEIXFOPYQLM-UHFFFAOYSA-N,SEKSEIXFOPYQLM,CCCC[N+]12CCC(CC1)C(Cc1ccccc1)C2,geom_drugs,True,batch4,1.0,0.0,0.0,0.0725723579525947
SEQARRPLSYHGNJ-UHFFFAOYSA-N,SEQARRPLSYHGNJ,CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4600437879562378
SEQDDYPDSLOBDC-UHFFFAOYSA-N,SEQDDYPDSLOBDC,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,geom_drugs,True,batch4,0.8195165395736694,0.0,0.0,0.3708311021327972
SEZNDJQIVBIZFH-UHFFFAOYSA-N,SEZNDJQIVBIZFH,S=C1NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1,geom_drugs,True,batch4,0.8495286703109741,0.0,0.0,0.5615838170051575
SFALRUMUWIIQMK-UHFFFAOYSA-O,SFALRUMUWIIQMK,CC(c1ccccc1)[NH+]1CCN(C(=O)CCl)CC1,geom_drugs,True,batch4,1.0,0.0977605506777763,0.1216878816485405,0.7229467034339905
SFRRKRUPUFUMEC-UHFFFAOYSA-N,SFRRKRUPUFUMEC,CCC1=NC(c2ccc(Br)cc2)N(O)C1(C)C,geom_drugs,True,batch4,0.9224947094917296,0.1792524307966232,0.1793947517871856,0.6534582376480103
SGDOSGDHCMHEBG-UHFFFAOYSA-N,SGDOSGDHCMHEBG,Cc1ccccc1NC(=S)NCc1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
SGOMSLNFMVSDIP-UHFFFAOYSA-N,SGOMSLNFMVSDIP,c1ccc2c(c1)[nH]c1c(N3CCSCC3)ncnc12,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.4606539607048034
SGQCJSZSARRCBZ-UHFFFAOYSA-O,SGQCJSZSARRCBZ,N=C([NH3+])Cc1ccccc1Sc1ccccc1,geom_drugs,True,batch4,0.8195165395736694,0.0101661020889878,0.1702886968851089,0.4853440821170807
SHKLDZKVVIWFGH-UHFFFAOYSA-N,SHKLDZKVVIWFGH,CC1CCCC(NC(=O)c2ccncc2)C1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
SHKOWFIARHGPRR-UHFFFAOYSA-N,SHKOWFIARHGPRR,C=CCc1cccc2cc(C(=O)NC)c(=O)oc12,geom_drugs,True,batch4,0.7935730814933777,0.02330650575459,0.0480836853384971,0.0
SHNHJQUYMCYYBX-UHFFFAOYSA-N,SHNHJQUYMCYYBX,CNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch4,0.7716982960700989,1.78323061845731e-05,0.0110895130783319,0.0
SHQBBDNJLPYSSY-UHFFFAOYSA-N,SHQBBDNJLPYSSY,COc1ccc(CN2CCC(=O)NC2=O)cc1,geom_drugs,True,batch4,1.0,0.0216105952858924,0.0432713776826858,0.0
SIBXGXOUSGYDAD-UHFFFAOYSA-N,SIBXGXOUSGYDAD,O=C(NCc1ccccc1)c1ccc[n+]([O-])c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2711765766143799
SIGSPDASOTUPFS-XUDSTZEESA-N,SIGSPDASOTUPFS,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,geom_drugs,True,batch4,1.0,0.0,0.0,0.3807753920555115
SILDBCVSLDIQPZ-UHFFFAOYSA-N,SILDBCVSLDIQPZ,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccsc1,geom_drugs,True,batch4,0.7716982960700989,0.0177398063242435,0.0445095375180244,0.2026669383049011
SINAMTXBCYKFDL-WBJZGETLSA-N,SINAMTXBCYKFDL,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccc3)=CC[C@@H]12,geom_drugs,True,batch4,1.0,0.0,0.0,0.9167933464050292
SIOILBFYDPXBJB-UHFFFAOYSA-N,SIOILBFYDPXBJB,CC1CCN(C(=O)c2cc3ccccc3cc2O)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3092706799507141
SIPIPMAMSGZYQU-VGOFMYFVSA-N,SIPIPMAMSGZYQU,O=C(N/N=C/c1ccoc1)c1ccccc1Br,geom_drugs,True,batch4,0.9224947094917296,0.0,0.0,0.7675735950469971
SIRCPDYMTNEMCY-UHFFFAOYSA-N,SIRCPDYMTNEMCY,CC(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12,geom_drugs,True,batch4,0.7461751699447632,0.0058619738556444,0.0117354402318596,0.0
SIYHDYPCPWPMFP-UHFFFAOYSA-N,SIYHDYPCPWPMFP,COc1ccc(Cl)cc1NC(=O)Cn1cccc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1991207003593444
SIZNRRQOLUHNFB-UHFFFAOYSA-N,SIZNRRQOLUHNFB,C=COC(=O)c1sc2nc(C)cc(C)c2c1N,geom_drugs,True,batch4,0.59416264295578,0.0481040552258491,0.0481043271720409,0.4756327867507934
SJAVSGRPTJXTFR-UHFFFAOYSA-N,SJAVSGRPTJXTFR,O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,0.94516521692276,0.0029788778629153,0.0111583657562732,0.6498594284057617
SJCRBKORSQPVMS-UHFFFAOYSA-N,SJCRBKORSQPVMS,CC(=O)NCc1cc(-c2ccc(Cl)cc2)no1,geom_drugs,True,batch4,1.0,0.0,0.0,0.596003532409668
SJEZBQBUPQBCQW-UHFFFAOYSA-N,SJEZBQBUPQBCQW,CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2ccccc21,geom_drugs,True,batch4,0.6460495591163635,0.0275100711733102,0.0390409678220748,0.3538217544555664
SJXBQRZUENKNEV-UHFFFAOYSA-N,SJXBQRZUENKNEV,Cc1cccc2sc(NC(=O)C3CCCO3)nc12,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.2158105373382568
SKLFTRLLMYAIBH-UHFFFAOYSA-N,SKLFTRLLMYAIBH,CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1,geom_drugs,True,batch4,0.7814270853996277,0.0,0.0,0.35510915517807
SKPVIQAYRQSKQL-UHFFFAOYSA-N,SKPVIQAYRQSKQL,Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.2797237038612366
SKUYZBMELOBMFU-OQLLNIDSSA-N,SKUYZBMELOBMFU,Cc1ccc(Oc2ccc(/C=N/O)cn2)cc1,geom_drugs,True,batch4,1.0,0.0094116386026144,0.1413978934288025,0.6435741782188416
SLKMURUPAIWMIW-RVDMUPIBSA-N,SLKMURUPAIWMIW,Cc1ccc(NC(=O)/C(Cl)=C\c2ccccc2)cc1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.2912439405918121
SLLIKOUWXJBRMJ-UHFFFAOYSA-N,SLLIKOUWXJBRMJ,O=C(NC(=S)Nc1ccccc1Br)C1CCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3328646123409271
SLLZBOONVKICQU-UHFFFAOYSA-N,SLLZBOONVKICQU,Cc1ccc(CCN2CCN=C2N(C)C)cc1,geom_drugs,True,batch4,1.0,0.0418038070201873,0.0433724485337734,0.730241060256958
SLSIBLKBHNKZTB-UHFFFAOYSA-N,SLSIBLKBHNKZTB,COc1ccc2c(OC)c3ccoc3nc2c1OC,geom_drugs,True,batch4,0.8932783007621765,0.0476697832345962,0.097150444984436,0.049823772162199
SLSXXOCGDJFZGQ-UHFFFAOYSA-N,SLSXXOCGDJFZGQ,Cc1cccnc1NC(=S)Nc1ncccc1C,geom_drugs,True,batch4,0.7457547783851624,0.0,0.0,0.0
SMDWBSIOSQLAMA-UHFFFAOYSA-N,SMDWBSIOSQLAMA,Cc1ccc(NC(=S)Nc2ccccn2)cc1C,geom_drugs,True,batch4,0.8973469734191895,0.0,0.0,0.3254972994327545
SMEHVXSLFHQZHO-UHFFFAOYSA-N,SMEHVXSLFHQZHO,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccccc1F,geom_drugs,True,batch4,1.0,0.0,0.0,0.424397349357605
SMFJHUKPNWUPPA-UHFFFAOYSA-N,SMFJHUKPNWUPPA,O=S(=O)(NCc1ccccc1Cl)c1cccs1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.0
SMKMEZZBUUORQR-UHFFFAOYSA-N,SMKMEZZBUUORQR,CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch4,1.0,0.0378609262406826,0.1116011887788772,0.0
SMPYKXBCFAWGFG-UHFFFAOYSA-N,SMPYKXBCFAWGFG,N#CCC(=N)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4777289927005768
SNGUGTOEKQGAFG-UHFFFAOYSA-N,SNGUGTOEKQGAFG,Cc1ccc(C(NC(=O)N2CCCCC2)=C(Cl)Cl)cc1F,geom_drugs,True,batch4,0.8701874017715454,0.0008990592323243,0.041550163179636,0.0
SNKDGGSNDFPHMC-UHFFFAOYSA-N,SNKDGGSNDFPHMC,Cc1cc(NC(C)C)n2c(nc3ccccc32)c1C#N,geom_drugs,True,batch4,0.6938678622245789,0.0,0.0,0.4002130627632141
SNTAZEDPTDOUDD-UHFFFAOYSA-O,SNTAZEDPTDOUDD,Cc1ccc(OCCC[NH+]2CCCC2)c(C)c1,geom_drugs,True,batch4,1.0,0.0116067063063383,0.1359507143497467,0.0
SOEAYADLXRXWBO-UHFFFAOYSA-N,SOEAYADLXRXWBO,O=C(NC1CCOc2ccccc21)C1CCCC1,geom_drugs,True,batch4,0.9751774072647096,0.0,0.0,0.8015881180763245
SOHLDDMJMPDFDQ-UHFFFAOYSA-N,SOHLDDMJMPDFDQ,CC(=O)NC1N=C(C)N(c2ccccc2)C1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.8274818658828735
SOJUSNIBPPMLCC-UHFFFAOYSA-N,SOJUSNIBPPMLCC,Nc1ncc2c(n1)CC(c1ccco1)CC2=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.3481822907924652
SOWXGSMJCJIUJC-UHFFFAOYSA-N,SOWXGSMJCJIUJC,CC1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.2063956409692764
SOYMIVTYAOYWLS-UHFFFAOYSA-N,SOYMIVTYAOYWLS,FC(F)(F)c1cc(NCc2cccs2)n2ncnc2n1,geom_drugs,True,batch4,0.6719930768013,9.862914157565684e-05,0.0124665973708033,0.1287835389375686
SPGGGKNPDWVLRC-ZHACJKMWSA-N,SPGGGKNPDWVLRC,O=C(/C=C/c1ccccc1Cl)Nc1ccccc1,geom_drugs,True,batch4,0.9070757627487184,0.0,0.0,0.386087566614151
SPJKYQWYTRAVJI-LICLKQGHSA-N,SPJKYQWYTRAVJI,Brc1ccc2[nH]cc(/C=N/N3CCCCC3)c2c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4358222484588623
SPLHULVUOGQYMF-UHFFFAOYSA-N,SPLHULVUOGQYMF,Cc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.536226749420166
SPNOTUPHSQXUSA-UHFFFAOYSA-N,SPNOTUPHSQXUSA,CC(=O)Nc1n[nH]c(-c2ccc(C)cc2)c1C,geom_drugs,True,batch4,0.9410965442657472,0.0,0.0,0.1582405418157577
SPWWAGPHPLQOBU-UHFFFAOYSA-N,SPWWAGPHPLQOBU,COc1cc2c(cc1OC)C(=O)NCC(C)(C)O2,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
SQIHIZYNGDSNRH-UHFFFAOYSA-N,SQIHIZYNGDSNRH,Oc1cccc(NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch4,0.9889147877693176,0.0,0.0,0.6241021752357483
SQOPUMOQFORGBI-UHFFFAOYSA-N,SQOPUMOQFORGBI,CNC(=S)N1CCC(c2nc3ccccc3s2)CC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4466520249843597
SQSUDYRMZQRNEX-UHFFFAOYSA-N,SQSUDYRMZQRNEX,CC(C)c1cccc(C(C)C)c1NC(=O)CCl,geom_drugs,True,batch4,1.0,0.0,0.0,0.3237753510475158
SQTAPPOMKRHHLQ-UHFFFAOYSA-O,SQTAPPOMKRHHLQ,[NH3+]CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch4,0.3988208770751953,0.0445030927658081,0.1551520973443985,0.2430232316255569
SRDVDSFYLHPQTB-UHFFFAOYSA-N,SRDVDSFYLHPQTB,Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)cc1,geom_drugs,True,batch4,0.9698926210403442,0.0,0.0,0.3728541433811188
SRIRPBJEIRWEKI-UHFFFAOYSA-N,SRIRPBJEIRWEKI,O=C(Nc1ccccc1)C1COc2ccccc2O1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.0
SRRXZDLALXNSBQ-UHFFFAOYSA-N,SRRXZDLALXNSBQ,CCN1CCN(C(=S)c2ccc(Br)cc2)CC1,geom_drugs,True,batch4,0.896551251411438,0.0002786684490274,0.1268085390329361,0.1337507516145706
SRTJCOPFMBONLF-UHFFFAOYSA-N,SRTJCOPFMBONLF,CC1(C)CC(=O)c2cnc(NC3CC3)nc2C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3382182717323303
SSCOMJFZOSOOKU-UHFFFAOYSA-N,SSCOMJFZOSOOKU,CC(=O)c1c(C)nc(-c2ccccc2)nc1N,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.6903395056724548
SSEDGHBVURXDHM-UHFFFAOYSA-N,SSEDGHBVURXDHM,Cc1cccc(NC(=S)NCc2ccccn2)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.0
SSHFIIVNNLFNEQ-UHFFFAOYSA-N,SSHFIIVNNLFNEQ,CNC(=O)Oc1ccc(N(C)C)cc1C(C)C,geom_drugs,True,batch4,1.0,0.0380666106939315,0.0400986224412918,0.6912342309951782
SSMJVNVYPIZFMF-UHFFFAOYSA-N,SSMJVNVYPIZFMF,O=C(Nc1ccc(Br)cc1)N1CCCCCC1,geom_drugs,True,batch4,1.0,0.0204777233302593,0.0434192083775997,0.0
SSPHVVZMRZWBSZ-UHFFFAOYSA-N,SSPHVVZMRZWBSZ,O=C(NCc1ccco1)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,1.0,0.0038632561918348,0.0121693834662437,0.4757448732852936
SSRRDLNQKDKGGZ-UHFFFAOYSA-N,SSRRDLNQKDKGGZ,Cc1[nH]c2ccc3c(ncn3CCC#N)c2c1C,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
SSTUPIPLYQHLDC-UHFFFAOYSA-N,SSTUPIPLYQHLDC,CCCc1nc2c(C)ccc(C)c2c(N)c1CC,geom_drugs,True,batch4,1.0,0.0155794015154242,0.1069468334317207,0.1071542277932167
STBDMDIWRMJBGN-UHFFFAOYSA-N,STBDMDIWRMJBGN,O=S1(=O)CCN(Cc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch4,0.9468167424201964,0.0330885201692581,0.1389947831630706,0.0
STJIQIMUBRBSCN-UHFFFAOYSA-N,STJIQIMUBRBSCN,Cn1c(=O)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3,geom_drugs,True,batch4,0.520400881767273,0.0242531262338161,0.0427707135677337,0.5348578095436096
STKRDLVYJCQWDA-UHFFFAOYSA-N,STKRDLVYJCQWDA,Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)C(F)(F)C(F)(F)F)=N2,geom_drugs,True,batch4,0.8714034557342529,6.164042861200869e-05,0.0111386366188526,0.1344854980707168
STNBGAZIVJCZKY-YHYXMXQVSA-N,STNBGAZIVJCZKY,C/C(Cl)=C/Cc1c(C)[nH]c2ccc(C)cc2c1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.3693632185459137
STTNDWZZFMGDDB-UHFFFAOYSA-N,STTNDWZZFMGDDB,CSc1ccccc1NC(=O)C1=COCCO1,geom_drugs,True,batch4,1.0,0.0,0.0,0.8089467883110046
STVDQGCZRYZCTO-UHFFFAOYSA-N,STVDQGCZRYZCTO,Cc1[nH]c2ccc(Cl)cc2c(=O)c1CN1CCCC1,geom_drugs,True,batch4,1.0,0.1255124658346176,0.1617873162031173,0.8156954050064087
STWHQNZGECPNOB-UITAMQMPSA-N,STWHQNZGECPNOB,COc1ccc(/C=C2\SC(N)=NC2=O)cc1Cl,geom_drugs,True,batch4,0.6419808864593506,0.0,0.0,0.0
SUFJAXJRRCSGPV-UHFFFAOYSA-N,SUFJAXJRRCSGPV,c1ccc(-c2cc(N3CCCCCC3)n[nH]2)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
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UXLGNVZUNJHQMF-UHFFFAOYSA-N,UXLGNVZUNJHQMF,Cc1ccc(S(=O)(=O)N2C(=S)SCC2(C)C)cc1,geom_drugs,True,batch4,0.7238799929618835,0.0,0.0,0.471140593290329
UXMJITOZBAWGQO-UHFFFAOYSA-O,UXMJITOZBAWGQO,CC1CC(C)C[NH+](CC(=O)N2c3ccccc3CCc3ccccc32)C1,geom_drugs,True,batch4,1.0,0.0582693554461002,0.1235827356576919,0.0
UXNAXWAPNWTEGN-UHFFFAOYSA-N,UXNAXWAPNWTEGN,Cc1ccc(SCC(=O)Nc2nccs2)cc1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.7551953196525574
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UYFBYCDIONYXGW-CMDGGOBGSA-N,UYFBYCDIONYXGW,O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
UYGSTBVLPIFNCD-UHFFFAOYSA-N,UYGSTBVLPIFNCD,O=C1c2ccccc2C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN12,geom_drugs,True,batch4,0.5727081894874573,0.009830049239099,0.0653919354081153,0.1600456237792968
UYJAFPWGKKJXSX-UHFFFAOYSA-N,UYJAFPWGKKJXSX,CC1=NN(C(C#N)c2ccccc2O)C(C)(C)C1,geom_drugs,True,batch4,0.6201061010360718,0.0,0.0,0.0998229309916496
UYWSLBAMEWEPQI-UHFFFAOYSA-N,UYWSLBAMEWEPQI,CSc1cccc(NC(=O)Cn2cccc2)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.1921734809875488
UYZAKJDKBOGDFM-UHFFFAOYSA-N,UYZAKJDKBOGDFM,O=C(Nc1ccccc1F)N1CCc2ccccc2C1,geom_drugs,True,batch4,1.0,0.0215742103755474,0.0433131493628025,0.0
UZFNEWHJUPYYSZ-UHFFFAOYSA-N,UZFNEWHJUPYYSZ,COc1ccc(C(=O)Nc2cccnc2)cc1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.2822256684303283
UZIHQGNSDYSUSF-UHFFFAOYSA-N,UZIHQGNSDYSUSF,COc1cccc2c(C)cc(N3CCCCCC3)nc12,geom_drugs,True,batch4,1.0,0.0493503175675869,0.1223823502659797,0.2053397744894027
UZKBSZSTDQSMDR-UHFFFAOYSA-N,UZKBSZSTDQSMDR,Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1,geom_drugs,True,batch4,0.9589627385139464,0.0002068082685582,0.1516046226024627,0.1788385808467865
UZQIHNPCAIVZOX-UHFFFAOYSA-N,UZQIHNPCAIVZOX,Nc1nc2n(n1)C(=O)CC(c1ccccc1)N2,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.0
UZYVSGKKNNISCT-UHFFFAOYSA-N,UZYVSGKKNNISCT,Nc1cc(C(F)(F)F)ccc1OCC1CCCO1,geom_drugs,True,batch4,1.0,0.0039418810047209,0.0115382494404912,0.5493243336677551
UZZSBHPQFNQHIB-UHFFFAOYSA-N,UZZSBHPQFNQHIB,S=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1,geom_drugs,True,batch4,0.9808375239372252,0.0,0.0,0.0
VAGKDDNUHCEWEH-UHFFFAOYSA-N,VAGKDDNUHCEWEH,CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2,geom_drugs,True,batch4,1.0,0.1049477010965347,0.1352286040782928,0.3357099294662475
VBDZOXBMLPPPGR-UHFFFAOYSA-N,VBDZOXBMLPPPGR,O=C1CCN(C(=S)NCc2ccccc2)CC1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.0
VCDTZELUHOABQI-UHFFFAOYSA-N,VCDTZELUHOABQI,O=P(O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F,geom_drugs,True,batch4,0.8001189827919006,0.0044436142779886,0.0104548521339893,0.7012099027633667
VCDXZKWEOAGDCL-UHFFFAOYSA-O,VCDXZKWEOAGDCL,CC1CCCC(C(=O)OCc2ccccc2)[NH2+]1,geom_drugs,True,batch4,1.0,0.0971010327339172,0.1000125631690025,0.5648840069770813
VCIFDWYXQLHPHC-UHFFFAOYSA-N,VCIFDWYXQLHPHC,Cc1cnc(NC(=O)C2(c3ccccc3)CC2)s1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.0
VCMBBOYEMGIVFC-UHFFFAOYSA-N,VCMBBOYEMGIVFC,O=C(CNc1ccccc1)Nc1ccc(F)cc1,geom_drugs,True,batch4,0.8932783007621765,0.0,0.0,0.0
VCOONNWIINSFBA-UHFFFAOYSA-N,VCOONNWIINSFBA,COc1ccc(Nc2ccc(OC)cc2)cc1,geom_drugs,True,batch4,0.94516521692276,0.0,0.0,0.8286855816841125
VCSILPBRGOKUGX-UHFFFAOYSA-N,VCSILPBRGOKUGX,Cc1cc(Cl)ccc1NC(=S)NCc1ccco1,geom_drugs,True,batch4,1.0,0.0,0.0,0.2397540807723999
VCVYEVCFSMHJGA-UHFFFAOYSA-N,VCVYEVCFSMHJGA,O=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1,geom_drugs,True,batch4,0.6711973547935486,0.0031944492366164,0.0098649412393569,0.0
VDDLJIADKPQDJX-UHFFFAOYSA-N,VDDLJIADKPQDJX,O=C(NCc1ccccc1)c1ccc(=O)oc1,geom_drugs,True,batch4,1.0,0.0068828435614705,0.0479866899549961,0.3466983735561371
VDIGXPJBFMIXHE-UHFFFAOYSA-N,VDIGXPJBFMIXHE,O=C(CCc1ccccc1)Nc1cccnc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
VDTQDVBTYFQIPB-UHFFFAOYSA-N,VDTQDVBTYFQIPB,O=C(O)c1ccc2c(c1)ncn2C1CCCCC1,geom_drugs,True,batch4,1.0,0.181985855102539,0.1936860978603363,0.4914483726024627
VDTWORJEDVRIDQ-CMDGGOBGSA-N,VDTWORJEDVRIDQ,O=C(/C=C/c1ccccc1)Nc1cccnc1Cl,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.3495907187461853
VDWIELGMIISZQV-UHFFFAOYSA-N,VDWIELGMIISZQV,S=C(NCc1ccccc1)N1CCc2ccccc2C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.4630284905433655
VDYCMHKOGBWEMF-UHFFFAOYSA-N,VDYCMHKOGBWEMF,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)c(F)c1,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.381389319896698
VEEARKIVPVIRAK-UHFFFAOYSA-O,VEEARKIVPVIRAK,CCOC(=O)c1c(N)sc2c1C1CC[NH+]2CC1,geom_drugs,True,batch4,0.9711086750030518,0.0365709103643894,0.0466602072119712,0.3929740190505981
VEPVIDPICCSUMS-UHFFFAOYSA-N,VEPVIDPICCSUMS,CC(NC(=O)C1CCCC1)C1CC2CCC1C2,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
VEUNZUIMNSDPBW-UHFFFAOYSA-N,VEUNZUIMNSDPBW,COc1ccc(CC(=O)NC2=NCCS2)cc1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.2916274964809418
VEYNIGOLKGKNRC-RVDMUPIBSA-N,VEYNIGOLKGKNRC,Cc1ccc(C)c(N/N=C2\CCCNC2=O)c1,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.770461916923523
VFCNQNZNPKRXIT-UHFFFAOYSA-O,VFCNQNZNPKRXIT,C[N+](C)=C1C=CC(=C(c2ccccc2)c2ccc([NH+](C)C)cc2)C=C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.1437861174345016
VGEVIIULTXODPF-UHFFFAOYSA-N,VGEVIIULTXODPF,CN(C)C(=S)NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,geom_drugs,True,batch4,0.9014156460762024,0.0,0.0,0.401176780462265
VGXWTIHBPFIIPB-UHFFFAOYSA-N,VGXWTIHBPFIIPB,O=C1CN(C(=O)c2ccccc2Cl)c2ccccc2N1,geom_drugs,True,batch4,0.9070757627487184,0.0,0.0,0.6389986872673035
VHEPGFWKHMMKSN-UHFFFAOYSA-N,VHEPGFWKHMMKSN,Cc1ccc(O)c(CNc2cccc(C)n2)c1,geom_drugs,True,batch4,1.0,0.1566991955041885,0.1574801951646804,0.6486396789550781
VHMMJFMKICGPDA-UHFFFAOYSA-N,VHMMJFMKICGPDA,CN(NC(N)=O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,0.8073705434799194,0.0262461882084608,0.0273239389061927,0.6383079886436462
VHMYRIWZTCFOPT-UHFFFAOYSA-N,VHMYRIWZTCFOPT,C[n+]1ccccc1/C=C1\Sc2ccccc2N1CCO,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
VHOGYURTWQBHIL-UHFFFAOYSA-N,VHOGYURTWQBHIL,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,1.0,0.0098122861236333,0.0102343140169978,0.6666245460510254
VHTQLLPCPWSXGM-DHZHZOJOSA-N,VHTQLLPCPWSXGM,O=C(/C=C(/NCCO)C(F)(F)F)c1ccccc1,geom_drugs,True,batch4,0.8195165395736694,0.0027767308056354,0.0089494194835424,0.4633717834949493
VIKMQPPCYDUCPA-UHFFFAOYSA-N,VIKMQPPCYDUCPA,Cc1ccc(C=Nc2ccccc2C(N)=O)s1,geom_drugs,True,batch4,0.8454599976539612,0.0,0.0,0.3293860554695129
VIKNJXKGJWUCNN-FOEMKWDFSA-N,VIKNJXKGJWUCNN,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C,geom_drugs,True,batch4,0.8714034557342529,0.0,0.0,0.0
VIKNJXKGJWUCNN-UHFFFAOYSA-N,VIKNJXKGJWUCNN,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,geom_drugs,True,batch4,0.7976417541503906,0.0,0.0,0.4715967774391174
VIKNJXKGJWUCNN-XGXHKTLJSA-N,VIKNJXKGJWUCNN,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,geom_drugs,True,batch4,1.0,0.0,0.0,0.6522835493087769
VILBQFBHVKCQIZ-UHFFFAOYSA-N,VILBQFBHVKCQIZ,Nc1ccccc1C(=O)NCc1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
VITOPYUWSHTJCP-UHFFFAOYSA-O,VITOPYUWSHTJCP,Clc1ccc(OCC[NH+]2CCCCC2)c(Cl)c1,geom_drugs,True,batch4,1.0,0.0374345704913139,0.1217774897813797,0.0
VIXLZBJXIVPMEK-UHFFFAOYSA-N,VIXLZBJXIVPMEK,Cc1ccccc1P(=O)(CO)c1ccccc1C,geom_drugs,True,batch4,0.9970521926879884,0.0,0.0,0.7702746391296387
VIYPCMSAFNCFIA-GIDUJCDVSA-N,VIYPCMSAFNCFIA,Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)s1,geom_drugs,True,batch4,0.6719930768013,0.0,0.0,0.0
VJBMKJWKMYENFL-BOPFTXTBSA-N,VJBMKJWKMYENFL,Cn1ccs/c1=N\C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,0.9670400023460388,0.0099211689084768,0.0289749354124069,0.0
VJFIHKGXUMESDD-FLIBITNWSA-N,VJFIHKGXUMESDD,O=c1/c(=C/c2ccc(O)cc2)sc2n1CCCN=2,geom_drugs,True,batch4,0.9711086750030518,0.0,0.0,0.3593409359455108
VJQYLJSMBWXGDV-UHFFFAOYSA-N,VJQYLJSMBWXGDV,Cc1ccc(NC(=O)c2snnc2C)cc1Cl,geom_drugs,True,batch4,0.9070757627487184,0.0,0.0,0.3786769807338714
VJSQZSFNIPMTTB-UHFFFAOYSA-N,VJSQZSFNIPMTTB,CC(C)(C)NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C,geom_drugs,True,batch4,0.9014156460762024,0.0,0.0,0.2045902907848358
VKHRSSMRHIWYOV-UHFFFAOYSA-N,VKHRSSMRHIWYOV,COc1cccc(NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch4,0.7716982960700989,0.0,0.0,0.3438352048397064
VKKXMHNPDFIXOK-UHFFFAOYSA-N,VKKXMHNPDFIXOK,O=c1c2c3c(sc2nc2n1CCCCC2)C(O)CCC3,geom_drugs,True,batch4,0.9929835200309752,0.0,0.0,0.5469570159912109
VKOVKFWGBYDDOC-UHFFFAOYSA-N,VKOVKFWGBYDDOC,Cc1cc(OCCn2ccnc2)cc(C)c1Cl,geom_drugs,True,batch4,1.0,0.0516874007880687,0.1929450333118438,0.0
VKRGJCBOFMLDHI-UHFFFAOYSA-N,VKRGJCBOFMLDHI,CCc1cccc(C)c1NC(=O)c1cccnc1,geom_drugs,True,batch4,0.7198113203048706,0.0,0.0,0.6679580807685852
VKYCIFXDUIDZHB-UHFFFAOYSA-N,VKYCIFXDUIDZHB,O=C(CSC1=NCCS1)Nc1ccc(F)cc1,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.2956087589263916
VLBUUPJRYPTPGB-UHFFFAOYSA-N,VLBUUPJRYPTPGB,Cc1ccccc1C(NC(N)=O)c1ccccc1,geom_drugs,True,batch4,0.94516521692276,0.0323099307715892,0.0430786125361919,0.7839717268943787
VLCRNWFGCCDJOF-UHFFFAOYSA-N,VLCRNWFGCCDJOF,O=C(NNc1ccc(Cl)cc1)c1sccc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.4052241146564483
VLDUHXSPYHVBFK-UHFFFAOYSA-N,VLDUHXSPYHVBFK,COCCNC(=O)c1ccc2ccccc2n1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
VLEIQGPILMTUBQ-UHFFFAOYSA-N,VLEIQGPILMTUBQ,O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch4,1.0,0.0,0.0,0.520168662071228
VLHZIBFEGSXYNR-UHFFFAOYSA-N,VLHZIBFEGSXYNR,CSc1ccccc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
VLKHCWKBVBYCPJ-UHFFFAOYSA-N,VLKHCWKBVBYCPJ,Cc1ccccc1C(=O)Nc1ccc(Br)cn1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
VLKRLGDNQLDSQU-UHFFFAOYSA-N,VLKRLGDNQLDSQU,CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
VLOJVJXHBMLTRV-UHFFFAOYSA-N,VLOJVJXHBMLTRV,CC1(C(=O)Nc2cccc3ccccc23)CC1(Br)Br,geom_drugs,True,batch4,0.86733478307724,0.0,0.0,0.4291154444217682
VLTCMSGBAOGGPH-UHFFFAOYSA-N,VLTCMSGBAOGGPH,N#CCCn1c(C2CCCCC2)nc2ccccc21,geom_drugs,True,batch4,0.8454599976539612,0.119265541434288,0.1291240006685257,0.510734498500824
VLUWXAXUFWOUPM-UHFFFAOYSA-N,VLUWXAXUFWOUPM,Cc1cc(NC(=O)CSc2ccccc2)no1,geom_drugs,True,batch4,0.6979365348815918,0.0,0.0,0.2751519381999969
VLZQFDDJCCNSCZ-UHFFFAOYSA-N,VLZQFDDJCCNSCZ,O=C1C=C(N2CCOCC2)CC(c2ccccc2)C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.5320424437522888
VMAAKCPPRJKVBY-UHFFFAOYSA-N,VMAAKCPPRJKVBY,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)cc1,geom_drugs,True,batch4,0.9711086750030518,0.0073897149413824,0.1801692396402359,0.4563996493816376
VMEQMOWKSWYWFT-UHFFFAOYSA-N,VMEQMOWKSWYWFT,Cc1cc(NC(=O)CC(F)(F)F)n(-c2ccccc2)n1,geom_drugs,True,batch4,0.6460495591163635,3.086771903326735e-05,0.007896414026618,0.337088793516159
VMEUMBSFEHWEMB-UHFFFAOYSA-N,VMEUMBSFEHWEMB,C#CCn1ccc(O)c(Cc2ccccc2)c1=O,geom_drugs,True,batch4,1.0,0.0,0.0,0.8761231303215027
VMNUJZBAOUTBFJ-UHFFFAOYSA-N,VMNUJZBAOUTBFJ,Cc1ccc(C)c(NC(=O)C2CC3CCC2C3)c1,geom_drugs,True,batch4,1.0,0.0,0.0,0.3103450536727905
VMZVBRIIHDRYGK-UHFFFAOYSA-N,VMZVBRIIHDRYGK,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch4,0.6022999882698059,0.1390182673931121,0.1411571055650711,0.5832265019416809
VNAMCINJFXCOSN-UHFFFAOYSA-N,VNAMCINJFXCOSN,Oc1c(CN2CCCCC2)cc(Br)c2cccnc12,geom_drugs,True,batch4,1.0,0.0461718142032623,0.1000416949391365,0.8714917898178101
VNEVZWHHGRSVRH-UHFFFAOYSA-O,VNEVZWHHGRSVRH,C=CCC1(Nc2ccccc2)CC(C)[NH+](C)CC1C,geom_drugs,True,batch4,1.0,0.0046742567792534,0.1142356246709823,0.2872721254825592
VNJQNKZHKFEHID-UHFFFAOYSA-N,VNJQNKZHKFEHID,Cc1cc(C(=O)NNc2ccccc2F)no1,geom_drugs,True,batch4,0.918005645275116,0.0,0.0,0.94292014837265
VNLOWPWCLSIYRF-UHFFFAOYSA-N,VNLOWPWCLSIYRF,N#CC(C#N)=C1NC2(CCCCC2)Cc2ccccc21,geom_drugs,True,batch4,0.9751774072647096,0.0,0.0,0.0
VNNBFGZHUISYGO-UHFFFAOYSA-N,VNNBFGZHUISYGO,O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch4,1.0,0.0,0.0,0.0
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AQDFOWWIQOKIRU-UHFFFAOYSA-N,AQDFOWWIQOKIRU,COc1cccc(NC(=O)c2ccncc2)c1,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.4197518825531006
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AQXYVFBSOOBBQV-UHFFFAOYSA-N,AQXYVFBSOOBBQV,Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,0.2472286969423294,0.0,0.0,0.4513700008392334
ARDIFXTUOPNGGA-UHFFFAOYSA-N,ARDIFXTUOPNGGA,Cc1ccccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
ARFHVPIUSIFBRQ-UHFFFAOYSA-N,ARFHVPIUSIFBRQ,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.1406967043876648
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ASNZHKJGGYRNAY-UHFFFAOYSA-N,ASNZHKJGGYRNAY,CC1CCc2nc3sc4c(c3c(N)c2C1)CCCC4,geom_drugs,True,batch3,0.9232904314994812,0.0422015413641929,0.1738079339265823,0.0
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AZBWBPKELVSJMM-UHFFFAOYSA-N,AZBWBPKELVSJMM,Oc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1,geom_drugs,True,batch3,0.6971408128738403,0.0056840912438929,0.0104034831747412,0.3527040481567383
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BBFOGQDWMVJADJ-UHFFFAOYSA-N,BBFOGQDWMVJADJ,O=C(Nc1cccc(F)c1)Nc1ccccn1,geom_drugs,True,batch3,0.7198113203048706,0.0213228799402713,0.0433592535555362,0.0
BBLVFYLXLYPJLA-UHFFFAOYSA-N,BBLVFYLXLYPJLA,CC1Cc2ccccc2N1S(=O)(=O)c1cccs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
BBNQQADTFFCFGB-UHFFFAOYSA-N,BBNQQADTFFCFGB,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,geom_drugs,True,batch3,0.468513935804367,0.0,0.0,7.65421282267198e-05
BBVUAJTZGSWJDD-UHFFFAOYSA-N,BBVUAJTZGSWJDD,Cc1ccc(N=Nc2cc(C)ccc2N)cc1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.9039897918701172
BCNJDYPEKPMJHA-UHFFFAOYSA-N,BCNJDYPEKPMJHA,CC(NC(=O)c1ccc(Br)o1)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6496036648750305
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BDWKYHGCHOGWBA-UHFFFAOYSA-N,BDWKYHGCHOGWBA,O=C(Cc1c(F)cccc1Cl)Nc1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5637263059616089
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BEZDSETXCGGGJR-UHFFFAOYSA-N,BEZDSETXCGGGJR,CC(C)(C)N=C1NC(=NC(C)(C)C)c2ccccc21,geom_drugs,True,batch3,0.6938678622245789,0.015678996220231,0.0868825539946556,0.0
BFECTSJQJVUEPP-UHFFFAOYSA-N,BFECTSJQJVUEPP,N#Cc1c(-c2ccc3c(c2)OCO3)csc1N,geom_drugs,True,batch3,0.9151530861854552,0.0,0.0,0.1858206242322921
BFHVGNXZDRUBPV-UHFFFAOYSA-N,BFHVGNXZDRUBPV,O=C1NC2(CCCCC2)NN1c1ccccc1,geom_drugs,True,batch3,1.0,0.0217826589941978,0.0443031787872314,0.0
BFMZVAGSDKNEJI-UHFFFAOYSA-N,BFMZVAGSDKNEJI,CC1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.536557674407959
BFQJGJYTDOYXDQ-UHFFFAOYSA-N,BFQJGJYTDOYXDQ,CC1CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cccc1c32,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.3238465189933777
BFQKRFIDDKZRPI-UHFFFAOYSA-N,BFQKRFIDDKZRPI,CN1CCCN(C(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch3,1.0,0.0581510886549949,0.1406877934932708,0.0
BFZZHFNBZUIYAN-UHFFFAOYSA-N,BFZZHFNBZUIYAN,Cc1cc2nc(N3C(=O)CNC3=S)sc2cc1C,geom_drugs,True,batch3,0.5682191252708435,0.0,0.0,0.3231245875358581
BGOQGUHWXBGXJW-RHSMWYFYSA-O,BGOQGUHWXBGXJW,Oc1cc2c(cc1O)[C@H]1c3ccccc3C[NH2+][C@@H]1CC2,geom_drugs,True,batch3,0.8714034557342529,0.1051203683018684,0.1398531645536422,0.6521985530853271
BGXDUIOHIMCBER-LKTVYLICSA-N,BGXDUIOHIMCBER,Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2,geom_drugs,True,batch3,0.8701874017715454,0.0,0.0,0.2474998831748962
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BGZODRAEVZEVJD-UHFFFAOYSA-N,BGZODRAEVZEVJD,Cc1ccc(C(=O)c2ccc(O)cc2)cc1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.4953117370605469
BHGTWWPQQDXYSJ-UHFFFAOYSA-N,BHGTWWPQQDXYSJ,O=C(Nc1ccc2c(c1)OCO2)c1cccc(F)c1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.2157941609621048
BHHIXHMAWNNRDI-QHHAFSJGSA-N,BHHIXHMAWNNRDI,Cc1[nH]c2ccc(Br)cc2c(=S)c1C/C=C/Cl,geom_drugs,True,batch3,0.6971408128738403,0.0,0.0,0.0
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BHUFGJNASUNOHC-UHFFFAOYSA-O,BHUFGJNASUNOHC,COc1ccc(C2[NH2+]CCn3cccc32)cc1,geom_drugs,True,batch3,0.9711086750030518,0.1540216207504272,0.1549080461263656,0.7109960317611694
BIJCRLFOUUJECO-UHFFFAOYSA-N,BIJCRLFOUUJECO,CC1CC(=S)Nc2ccccc2N1Cc1ccccc1,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.503455400466919
BILFILAEXVTJEX-UHFFFAOYSA-N,BILFILAEXVTJEX,Cc1ccsc1C1CC(=O)Nc2ccccc2S1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3040007352828979
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BIXJFIJYBLJTMK-MEBBXXQBSA-N,BIXJFIJYBLJTMK,CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21,geom_drugs,True,batch3,1.0,0.0,0.0,0.8974015712738037
BJENWWJMCKYEEP-UHFFFAOYSA-O,BJENWWJMCKYEEP,CC(C)(C)C(=O)CN1C2=NCC[NH+]2c2ccccc21,geom_drugs,True,batch3,0.9014156460762024,0.0251198373734951,0.0493873916566371,0.566962718963623
BJPNYJQKMZISDE-UHFFFAOYSA-N,BJPNYJQKMZISDE,O=C(NN1CCOCC1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.722542941570282
BJQGTRMOFVXKGW-UHFFFAOYSA-N,BJQGTRMOFVXKGW,Cc1cc(C)c(S(=O)(=O)N2CCCC2)c(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2850076556205749
BJQVQUQQJMYVST-UHFFFAOYSA-N,BJQVQUQQJMYVST,Cc1cnc(NC(=O)Cc2ccccc2Cl)s1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
BJTUXJYJRFFZEC-UHFFFAOYSA-N,BJTUXJYJRFFZEC,COC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F,geom_drugs,True,batch3,1.0,0.0105152847245335,0.0292958002537488,0.947674036026001
BJWIODCFNLUSQT-APSNUPSMSA-O,BJWIODCFNLUSQT,C[NH+](C)CC/C=C1\c2cc(F)ccc2CSc2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0197611544281244,0.1089946553111076,0.4817305505275726
BKMOVCAIOPBLFR-UHFFFAOYSA-N,BKMOVCAIOPBLFR,Cc1ccccc1CC(=O)Nc1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6660453081130981
BLCDYCQXZMXXMY-UHFFFAOYSA-N,BLCDYCQXZMXXMY,CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1C,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.4693665206432342
BLDCXVWPXBITNH-UHFFFAOYSA-N,BLDCXVWPXBITNH,Cc1onc(-c2c(F)cccc2Cl)c1C(N)=S,geom_drugs,True,batch3,1.0,0.0,0.0,0.7795184254646301
BLEMUMZLWRYTAH-UHFFFAOYSA-N,BLEMUMZLWRYTAH,CC1(C)CN=C(Nc2ccccc2C(F)(F)F)S1,geom_drugs,True,batch3,0.9986886382102966,0.0016432609409093,0.0112813618034124,0.1829751431941986
BLILDGYKPCVLLV-UHFFFAOYSA-N,BLILDGYKPCVLLV,CN1CCN(Cc2ccc3ccccc3c2)CC1,geom_drugs,True,batch3,1.0,0.1332831084728241,0.1366693526506424,0.4635505378246307
BLXBDNJDLVZODJ-OWBHPGMISA-N,BLXBDNJDLVZODJ,N#C/C(=C1\CCCN1)c1ccc2ccccc2n1,geom_drugs,True,batch3,0.598231315612793,0.0,0.0,0.0496480129659175
BMGSNVBZEGVUNL-UHFFFAOYSA-N,BMGSNVBZEGVUNL,Cc1ccc(-c2c[n+](=O)c3c(n2[O-])CCC3)cc1,geom_drugs,True,batch3,1.0,0.0352710224688053,0.1674285382032394,0.0484243631362915
BMPDWHIDQYTSHX-CQSZACIVSA-N,BMPDWHIDQYTSHX,NC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21,geom_drugs,True,batch3,0.6460495591163635,0.013459307141602,0.0425524823367595,0.4468913972377777
BMPDWHIDQYTSHX-UHFFFAOYSA-N,BMPDWHIDQYTSHX,NC(=O)N1c2ccccc2CC(O)c2ccccc21,geom_drugs,True,batch3,0.6460495591163635,0.013459307141602,0.0425524823367595,0.4468913972377777
BMQGWQJMFCYXPU-UHFFFAOYSA-O,BMQGWQJMFCYXPU,Clc1ccc2c(c1)C(OC1C[NH+]3CCC1CC3)c1ccccc1CS2,geom_drugs,True,batch3,1.0,0.0702284052968025,0.15435591340065,0.0
BNHBFAPJZHNXTE-UHFFFAOYSA-N,BNHBFAPJZHNXTE,CCOc1ccc(-c2cnc3n2CCC3)cc1,geom_drugs,True,batch3,1.0,0.0221464782953262,0.1936027407646179,0.3793298602104187
BNIWQVPBXFBCPI-UHFFFAOYSA-N,BNIWQVPBXFBCPI,S=C(Nc1ccccc1)N1CCCCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3396898210048675
BNJFULOIYKCZBI-UHFFFAOYSA-N,BNJFULOIYKCZBI,Cc1cccc(C)c1NC(=S)N1CCOCC1,geom_drugs,True,batch3,0.5763565301895142,0.0,0.0,0.7130463123321533
BNKQZGSNBIHNBJ-UHFFFAOYSA-N,BNKQZGSNBIHNBJ,CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.3462793827056885
BNLNGOMLZZVRRW-UHFFFAOYSA-N,BNLNGOMLZZVRRW,CC1(C)Nc2ccccc2C(=O)N1c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7375766634941101
BNTLTMLDYJYRTH-UHFFFAOYSA-N,BNTLTMLDYJYRTH,CC1Cc2ccccc2C(CCc2ccccc2)=N1,geom_drugs,True,batch3,1.0,0.0,0.0,0.8956698775291443
BNTNSFQIHYJJSY-UHFFFAOYSA-N,BNTNSFQIHYJJSY,CC12CN3CC(C)(CN(C1)C3c1cccnc1)C2=O,geom_drugs,True,batch3,0.8454599976539612,0.0210782382637262,0.1181606724858284,0.0
BNYDCBFYXHWIOH-UHFFFAOYSA-N,BNYDCBFYXHWIOH,FC(F)(F)c1ccc2c(c1)n(Cc1ccccc1)c1[n+]2CCCCC1,geom_drugs,True,batch3,0.94516521692276,0.0001134504709625,0.0110515225678682,0.3720200359821319
BNYMXHNGRALRBV-UHFFFAOYSA-N,BNYMXHNGRALRBV,Cc1csc(NC(=S)Nc2cccc(Cl)c2)n1,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.821006178855896
BOEIMGXBJBIBFB-UHFFFAOYSA-O,BOEIMGXBJBIBFB,CC1CCCC[NH+]1c1ncnc2ccccc12,geom_drugs,True,batch3,0.9751774072647096,0.0252084042876958,0.167172834277153,0.5537641644477844
BOKDCCUPYIXRRA-UHFFFAOYSA-N,BOKDCCUPYIXRRA,O=C1c2cccnc2C(O)N1Cc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4834812581539154
BPLUNJBDYDXNJJ-UHFFFAOYSA-N,BPLUNJBDYDXNJJ,Cc1cccc(NC(=S)N2CCCCCC2)c1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
BPPGPYJBCVXILI-UHFFFAOYSA-N,BPPGPYJBCVXILI,Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1,geom_drugs,True,batch3,0.8292453289031982,0.0116663677617907,0.1545590609312057,0.5628243088722229
BPYZYGMZONKYEK-UHFFFAOYSA-N,BPYZYGMZONKYEK,O=C1CC(c2cc(Br)ccc2F)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,1.0,0.0,0.0,0.4200611710548401
BQFBUBHGZRINAO-UHFFFAOYSA-N,BQFBUBHGZRINAO,N#CC1=C(N)c2ccccc2CC12CCCCC2,geom_drugs,True,batch3,1.0,0.0,0.0,0.3415164053440094
BQGRBEPQQKAXQK-UHFFFAOYSA-N,BQGRBEPQQKAXQK,Fc1c(F)c(F)c(NC2=NCCCCC2)c(F)c1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
BQGWZUJISIWKHU-UHFFFAOYSA-N,BQGWZUJISIWKHU,CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCC2)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
BQIHDKLGZLXUQD-UHFFFAOYSA-N,BQIHDKLGZLXUQD,O=C(NC1CCCCC1)N1CCCc2ccccc21,geom_drugs,True,batch3,1.0,0.0413794592022895,0.0419854559004306,0.424139142036438
BQNQYENOVLTSOI-UHFFFAOYSA-N,BQNQYENOVLTSOI,O=C(Cc1ccsc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.5866878032684326
BQVXYHYXISZSEZ-UHFFFAOYSA-N,BQVXYHYXISZSEZ,O=C(Nc1ccccc1)Nc1cccc(Cl)c1,geom_drugs,True,batch3,0.7076653242111206,0.0383606143295764,0.0444263368844985,0.4412260353565216
BRFYSJVPCGBOFG-UHFFFAOYSA-N,BRFYSJVPCGBOFG,CN1CCN(NC(=O)c2cccc(F)c2)CC1,geom_drugs,True,batch3,1.0,0.0181607361882925,0.1362048387527465,0.0
BRTLDJQVTMWUHY-UHFFFAOYSA-N,BRTLDJQVTMWUHY,CCC(=O)OC1CSc2nc3ccccc3n2C1,geom_drugs,True,batch3,0.7757669687271118,0.0893603265285492,0.0898847803473472,0.6311336159706116
BRYVNBXPOBJSOP-UHFFFAOYSA-N,BRYVNBXPOBJSOP,O=C(Nc1ccccc1F)c1cc(Cl)sc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.4327691197395324
BSAOFABJBGIAGV-UHFFFAOYSA-N,BSAOFABJBGIAGV,O=C(Nc1ccccc1O)c1nc(Cl)ccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.5898252129554749
BSKLPSKRWDVCRT-UHFFFAOYSA-N,BSKLPSKRWDVCRT,Cc1cc(N2CCCCCC2)nc2ccc(F)cc12,geom_drugs,True,batch3,1.0,0.1262757331132888,0.1266665905714035,0.4963679313659668
BSTMKBHGUSVLCI-UHFFFAOYSA-N,BSTMKBHGUSVLCI,COc1ccc(Nc2cccccc2=O)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2983174324035644
BSUUVPWYXYJVNG-UHFFFAOYSA-N,BSUUVPWYXYJVNG,CCCN1CNC(=S)N(c2ccccc2C)C1,geom_drugs,True,batch3,0.8754721879959106,0.0,0.0,0.2117585837841034
BTFREYNHBKXMCJ-UHFFFAOYSA-N,BTFREYNHBKXMCJ,Oc1cccc(NC(=S)Nc2ccccc2)c1,geom_drugs,True,batch3,0.9889147877693176,0.0,0.0,0.0928160175681114
BTLISNIYEBOKIK-UHFFFAOYSA-N,BTLISNIYEBOKIK,Cc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2,geom_drugs,True,batch3,0.8754721879959106,0.0,0.0,0.0668533071875572
BTMBDRIKPNQIGA-UHFFFAOYSA-O,BTMBDRIKPNQIGA,C[NH+]1Cc2cccc3c2C(Cc2ccccc2S3)C1,geom_drugs,True,batch3,0.8195165395736694,0.0020042592659592,0.1502328068017959,0.3472394645214081
BTMYAJSDKGOWPM-UHFFFAOYSA-N,BTMYAJSDKGOWPM,Fc1ccccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.1507739424705505
BTQREOYPEDPNBE-UHFFFAOYSA-N,BTQREOYPEDPNBE,Cc1ccc(NC(=S)N2CCOCC2)c(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
BUIQDNVOPZRDAT-UHFFFAOYSA-N,BUIQDNVOPZRDAT,Cc1cccc(C)c1NC(=O)Cc1cccs1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.3514108657836914
BUIRTXSLMZIEIN-UHFFFAOYSA-N,BUIRTXSLMZIEIN,CCC1=NC(c2ccccc2Cl)N(O)C1(C)C,geom_drugs,True,batch3,1.0,0.1754678934812545,0.1784955114126205,0.355754405260086
BUWKQHJLKKRBPG-UHFFFAOYSA-N,BUWKQHJLKKRBPG,CCn1cc(C2CC(=O)NC2=O)c2ccccc21,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.0
BUWUYWKZDZYLSD-UHFFFAOYSA-N,BUWUYWKZDZYLSD,O=C(Nc1cccc(Cl)c1Cl)c1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
BVDLXHAVILXVAF-UHFFFAOYSA-N,BVDLXHAVILXVAF,c1ccc2c(c1)ncn2CCC1CCCCC1,geom_drugs,True,batch3,1.0,0.0319988094270229,0.1954165548086166,0.0
BVENZEAGNIYZSY-UHFFFAOYSA-N,BVENZEAGNIYZSY,CC(C)(C)OC(=O)N1CCNc2ccccc2C1,geom_drugs,True,batch3,0.927359104156494,0.0263023544102907,0.0450636148452758,0.5765655636787415
BVGWSFBOTNFVMR-UHFFFAOYSA-N,BVGWSFBOTNFVMR,CN(N)c1nc2ccccc2nc1C(F)(F)F,geom_drugs,True,batch3,0.6938678622245789,0.001433961209841,0.0124263446778059,0.246641531586647
BVRISEIGABVOQV-UHFFFAOYSA-N,BVRISEIGABVOQV,CC(=O)Nc1ccc2c(c1)C(C)(C)C(C)N2C,geom_drugs,True,batch3,1.0,0.0,0.0,0.7139427661895752
BWCDXFKHHAJBLH-UHFFFAOYSA-N,BWCDXFKHHAJBLH,CC(C)Sc1nc(-c2ccccc2)cc(=O)[nH]1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.4912507236003876
BWDLOJUUEPLLNS-UHFFFAOYSA-N,BWDLOJUUEPLLNS,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.4142757952213287
BWUREMXPFYRLHH-UHFFFAOYSA-N,BWUREMXPFYRLHH,Cc1ccc(CN=C2Nc3ccccc3CS2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4492627382278442
BXAAUOBCGBLGIW-UHFFFAOYSA-N,BXAAUOBCGBLGIW,O=C(NCCc1ccc(F)cc1)c1cccs1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.0
BXIPTFOWLQHBIH-UHFFFAOYSA-N,BXIPTFOWLQHBIH,O=C1NC(c2ccccc2O)Nc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.4554137289524078
BXLBYHFJYJBZRL-UHFFFAOYSA-N,BXLBYHFJYJBZRL,O=C1N=C(N2CCCC2)CN1c1ccccc1,geom_drugs,True,batch3,0.9929835200309752,0.0496463812887668,0.1006082817912101,0.0248903837054967
BXNQCLJYOVTQDD-UHFFFAOYSA-N,BXNQCLJYOVTQDD,O=C1Nc2ccccc2C12OC1CCCCC1O2,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.2204073667526245
BXSVOWIFQVJUKH-UHFFFAOYSA-N,BXSVOWIFQVJUKH,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6980098485946655
BYDDDLOHMINCJR-UHFFFAOYSA-N,BYDDDLOHMINCJR,COc1ccc(C)cc1NC1=NC(C)(C)CS1,geom_drugs,True,batch3,0.8235852122306824,0.1221165359020233,0.1238056197762489,0.3894558548927307
BYGZAZCPGUDAQG-UHFFFAOYSA-N,BYGZAZCPGUDAQG,CN1CCN(c2cc(C(F)(F)F)nc3ccc(F)cc23)CC1,geom_drugs,True,batch3,1.0,0.0242527071386575,0.0639760419726371,0.288092166185379
BYHCBLSQLHOONI-UHFFFAOYSA-N,BYHCBLSQLHOONI,O=C1CC(=Nc2ccccc2)NN1c1ccccc1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.0
BYJBLAUYQYGYKP-IUODEOHRSA-N,BYJBLAUYQYGYKP,Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC#N)C1(C)C,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.4482556581497192
BYOIFFCSFPZWTC-XFFZJAGNSA-N,BYOIFFCSFPZWTC,CC1(C)Oc2nc3ccccc3n2/C1=C\C#N,geom_drugs,True,batch3,0.6201061010360718,0.0229519642889499,0.1089613437652587,0.2852538526058197
BYQWRZGQEZAOPQ-UHFFFAOYSA-N,BYQWRZGQEZAOPQ,COc1ccc2c(c1O)C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.5642507672309875
BYYSRQHVIOZWEJ-UHFFFAOYSA-N,BYYSRQHVIOZWEJ,O=C(Nc1ccccc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.2226953357458114
BZAFAXXYPYMYSL-UHFFFAOYSA-N,BZAFAXXYPYMYSL,Fc1ccc(NC(=S)N2CCc3ccccc32)cc1,geom_drugs,True,batch3,0.6967204213142395,0.0,0.0,0.1174343973398208
BZLJQQFQEUQGGW-UHFFFAOYSA-N,BZLJQQFQEUQGGW,O=C(Cc1ccc(Cl)cc1)Nc1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6628320217132568
BZMGCTMVCPPGOJ-UHFFFAOYSA-N,BZMGCTMVCPPGOJ,CC1=NCCN1S(=O)(=O)c1cc(Cl)ccc1Cl,geom_drugs,True,batch3,1.0,0.0456057526171207,0.0914428010582923,0.0
BZUJIZYKQCEIES-UHFFFAOYSA-N,BZUJIZYKQCEIES,Nc1cc(=O)[nH]c(=S)n1-c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.7461751699447632,0.0040890844538807,0.0118686808273196,0.1793801337480545
CAFQSMRAZZRYJB-UHFFFAOYSA-O,CAFQSMRAZZRYJB,CCc1ccc([NH2+]c2nc(C)cc(C)n2)cc1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.1405102163553238
CAISABGCGKHULF-ZJUUUORDSA-N,CAISABGCGKHULF,O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3)[C@H]2C1,geom_drugs,True,batch3,0.598231315612793,0.0,0.0,0.1803139448165893
CANZUVXXBXWVHC-UHFFFAOYSA-N,CANZUVXXBXWVHC,Cc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.5540482997894287
CAQBVLNLZOVRIG-UHFFFAOYSA-N,CAQBVLNLZOVRIG,O=C1CC(c2cccc(Br)c2)C2=C(CCCC2=O)N1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3860633373260498
CBCVTBCICWACRW-UHFFFAOYSA-N,CBCVTBCICWACRW,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NC1CC1,geom_drugs,True,batch3,1.0,0.0102729955688118,0.0115630803629755,0.591019868850708
CBCXUXFBUQFYCO-UHFFFAOYSA-O,CBCXUXFBUQFYCO,CCN1C2=NCCC[NH+]2c2cc(C)c(C)cc21,geom_drugs,True,batch3,0.9711086750030518,0.0073205637745559,0.0485224425792694,0.2977999746799469
CBFMHISIMDUBRY-UHFFFAOYSA-O,CBFMHISIMDUBRY,Fc1cccc(Cl)c1C[NH2+]Cc1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0453007481992244,0.1421537548303604,0.0
CBGLRDVMEYIPGP-UHFFFAOYSA-N,CBGLRDVMEYIPGP,O=C(Nc1cnccn1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.9151530861854552,0.0037537857424467,0.010557604022324,0.4670373797416687
CBHCDHNUZWWAPP-UHFFFAOYSA-O,CBHCDHNUZWWAPP,CN1CCCC(C[NH+]2c3ccccc3Sc3ccccc32)C1,geom_drugs,True,batch3,1.0,0.0902794525027275,0.1338295489549636,0.4505418241024017
CBMYJHIOYJEBSB-KHOSGYARSA-N,CBMYJHIOYJEBSB,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch3,1.0,0.0,0.0,0.6454064249992371
CBPHMWQVYCPSIP-UHFFFAOYSA-N,CBPHMWQVYCPSIP,OC(CNCc1ccccc1C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,1.0,0.0534402653574943,0.0581660121679306,0.4309680163860321
CBSRXMMJHDMLKI-UHFFFAOYSA-N,CBSRXMMJHDMLKI,O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12,geom_drugs,True,batch3,0.6241747736930847,0.0,0.0,0.5305278897285461
CCCHDWSUJCIJRU-UHFFFAOYSA-O,CCCHDWSUJCIJRU,Cc1nc2ccccc2n1CC[NH+]1CCOCC1,geom_drugs,True,batch3,1.0,0.0119808772578835,0.1243662312626838,0.232950821518898
CCCKWJNXOMFOLZ-XYOKQWHBSA-N,CCCKWJNXOMFOLZ,O=C1NC(=S)N/C1=C/c1cccc2ccccc12,geom_drugs,True,batch3,1.0,0.0,0.0,0.8581542372703552
CCDVLJXVHHTZCB-UHFFFAOYSA-N,CCDVLJXVHHTZCB,Oc1ccc2c(c1)c1c3n2CCNC3CCC1,geom_drugs,True,batch3,0.7676295638084412,0.0056725889444351,0.1553157567977905,0.4481269717216491
CCISMCHNMNTBLA-UHFFFAOYSA-N,CCISMCHNMNTBLA,CC(C)(C)c1ccccc1NC(=O)c1ccco1,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.4390936195850372
CCNFPVJFSPDTGE-UHFFFAOYSA-N,CCNFPVJFSPDTGE,Cc1cc(C)cc(C(=O)Nc2ccncc2)c1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.0
CCQQLLKTUMDRNM-UHFFFAOYSA-N,CCQQLLKTUMDRNM,CCNC(=O)COc1cccc2ccccc12,geom_drugs,True,batch3,1.0,0.0,0.0,0.8439516425132751
CCZUQBAVKRBDBG-UHFFFAOYSA-O,CCZUQBAVKRBDBG,c1cncc(C[NH2+]C2CCCc3ccccc32)c1,geom_drugs,True,batch3,0.6719930768013,0.017677491530776,0.1394408792257309,0.0
CDSRKPKYKHCXSQ-CXUHLZMHSA-N,CDSRKPKYKHCXSQ,C/C(=N\O)c1ccc2c3c([nH]c2c1)CCCC3,geom_drugs,True,batch3,0.8932783007621765,0.0751946866512298,0.182665467262268,0.2368595600128173
CDTLTXRTKJOKAW-LBPRGKRZSA-N,CDTLTXRTKJOKAW,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC1,geom_drugs,True,batch3,0.7457547783851624,0.0150323221459984,0.0445266589522361,0.1937581449747085
CDYOBRYYUHQOQI-UHFFFAOYSA-N,CDYOBRYYUHQOQI,Cc1ccc(NC(=O)N2CCCCCC2)cc1,geom_drugs,True,batch3,1.0,0.0261047203093767,0.043713379651308,0.3294106721878052
CEKNMTCALFEWJP-UHFFFAOYSA-N,CEKNMTCALFEWJP,O=C(NCc1ccc(F)cc1)c1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
CEZNQEDIPGJTON-UHFFFAOYSA-N,CEZNQEDIPGJTON,CC1(C)CC2(CCO1)NCCN1C(=O)CSC12,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
CFAINTQGXBPCSB-UHFFFAOYSA-N,CFAINTQGXBPCSB,Cc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1,geom_drugs,True,batch3,0.94516521692276,0.0264540407806634,0.0928047075867652,0.2208807468414306
CFPKKCPREADDCE-UHFFFAOYSA-N,CFPKKCPREADDCE,COc1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2=O,geom_drugs,True,batch3,0.5986517071723938,0.0092862294986844,0.0276980809867382,0.0
CFRKYGGFFATMNI-UHFFFAOYSA-N,CFRKYGGFFATMNI,CC1(C)CC(=O)c2c(-c3cccs3)n[nH]c2C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.494962990283966
CFZMSXAIXMGEAH-UHFFFAOYSA-N,CFZMSXAIXMGEAH,Cc1ccc(C2(O)CC(C)N(C)CC2C)cc1,geom_drugs,True,batch3,1.0,0.0806663632392883,0.1108824834227562,0.5886340141296387
CGEPCQCFEDJZSP-UHFFFAOYSA-N,CGEPCQCFEDJZSP,O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.0
CGFYUJHTAKYJHE-UHFFFAOYSA-N,CGFYUJHTAKYJHE,CCNC(=S)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.110686294734478
CHJUVFADUKHSOH-PKNBQFBNSA-N,CHJUVFADUKHSOH,CC(C)/C=C1\CCc2c([nH]c3ccccc23)C1=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
CHNWLKJYOVQXOG-UHFFFAOYSA-N,CHNWLKJYOVQXOG,Cc1ccc(O)c(Sc2cc(C)ccc2O)c1,geom_drugs,True,batch3,0.6979365348815918,0.0,0.0,0.607839047908783
CHNXZKVNWQUJIB-CEGNMAFCSA-N,CHNXZKVNWQUJIB,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch3,1.0,0.0,0.0,0.7884220480918884
CHQZRMQJHWTVIQ-UHFFFAOYSA-N,CHQZRMQJHWTVIQ,c1ccc(-n2cccc2)c(N2CCCCC2)c1,geom_drugs,True,batch3,0.7279486656188965,0.0,0.0,0.1546318680047989
CHTHIDWUTAJPBR-UHFFFAOYSA-N,CHTHIDWUTAJPBR,O=C1NC(c2cccc(Cl)c2)Nc2ccccc21,geom_drugs,True,batch3,0.7336087822914124,0.0,0.0,0.4168643355369568
CHTPXXVLRYNHAN-UHFFFAOYSA-N,CHTPXXVLRYNHAN,Cc1ccccc1NC(=O)N1c2ccccc2CC1C,geom_drugs,True,batch3,1.0,0.0196177083998918,0.0392366237938404,0.0
CIEXTPNCVAHLEU-LCYFTJDESA-N,CIEXTPNCVAHLEU,OC1/C(=C/c2ccccc2C(F)(F)F)N2CCC1CC2,geom_drugs,True,batch3,1.0,0.0007989572477526,0.0114437453448772,0.1615789830684662
CIHJCGSRUKDBSR-UHFFFAOYSA-N,CIHJCGSRUKDBSR,Cc1ccc(O)c(C2=Nc3ccccc3C2(C)C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4212421476840973
CISJJIPWRRRGMU-AUWJEWJLSA-N,CISJJIPWRRRGMU,O=C1/C(=C/c2cccc(F)c2)Oc2cc(O)ccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0853281617164611
CJKQUGYBWAQXHL-UHFFFAOYSA-N,CJKQUGYBWAQXHL,COc1ccc2c(c1)CCc1cnc(N)nc1-2,geom_drugs,True,batch3,1.0,0.0,0.0,0.1799344718456268
CJNOSBLATHYVBH-UHFFFAOYSA-O,CJNOSBLATHYVBH,c1ccc(CC2C[NH2+]c3ccccc3CN2)cc1,geom_drugs,True,batch3,0.9970521926879884,0.0231505744159221,0.1408998221158981,0.0
CKGKBGDOTXJTGG-UHFFFAOYSA-N,CKGKBGDOTXJTGG,CC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.845880389213562,0.0108959479257464,0.0110714621841907,0.5882357954978943
CKTKQIYIBIHXME-UHFFFAOYSA-N,CKTKQIYIBIHXME,O=C(c1ccco1)C12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch3,1.0,0.0701454654335975,0.1537743955850601,0.0
CKVDVAVFZYWKGK-UHFFFAOYSA-N,CKVDVAVFZYWKGK,CC(=O)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch3,0.8223690986633301,0.0130486311390995,0.088830329477787,0.2283657491207122
CLGFTVMIGXZMFR-UHFFFAOYSA-N,CLGFTVMIGXZMFR,Cc1ccc(F)cc1NC(=O)c1cnccn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6574717164039612
CLLKANDIPSVAET-UHFFFAOYSA-N,CLLKANDIPSVAET,Cc1nc(C)c(C(=O)Nc2cccc(F)c2)s1,geom_drugs,True,batch3,0.7445386648178101,0.0,0.0,0.4150291085243225
CLMTYUMUFAWHQO-UHFFFAOYSA-N,CLMTYUMUFAWHQO,O=C(NCc1ccccc1)c1cccc(F)c1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
CLPFFLWZZBQMAO-AWEZNQCLSA-N,CLPFFLWZZBQMAO,N#Cc1ccc([C@@H]2CCCc3cncn32)cc1,geom_drugs,True,batch3,1.0,0.0435198508203029,0.192649558186531,0.6386694312095642
CLPFFLWZZBQMAO-CQSZACIVSA-N,CLPFFLWZZBQMAO,N#Cc1ccc([C@H]2CCCc3cncn32)cc1,geom_drugs,True,batch3,0.94516521692276,0.0701377168297767,0.1931656002998352,0.6280791759490967
CLPFFLWZZBQMAO-UHFFFAOYSA-N,CLPFFLWZZBQMAO,N#Cc1ccc(C2CCCc3cncn32)cc1,geom_drugs,True,batch3,0.94516521692276,0.0701377168297767,0.1931656002998352,0.6280791759490967
CLRAKOGNZHAAMR-UHFFFAOYSA-N,CLRAKOGNZHAAMR,CC1c2c([nH]c3ccccc23)CCC1C(=O)O,geom_drugs,True,batch3,1.0,0.0,0.0,0.0299737937748432
CLRWDAFIJFOWEJ-UHFFFAOYSA-N,CLRWDAFIJFOWEJ,CN1CCCC1=Nc1c2c(nc3ccccc13)N(C)CC2,geom_drugs,True,batch3,0.7716982960700989,0.1119506135582923,0.160490483045578,0.5746384263038635
CLSSRJKZGCCBKL-UHFFFAOYSA-N,CLSSRJKZGCCBKL,Nc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,geom_drugs,True,batch3,0.4944573938846588,0.0049700867384672,0.0104923909530043,0.6410953998565674
CLXWBTSOTSXUDK-UHFFFAOYSA-N,CLXWBTSOTSXUDK,O=C1CCn2nc(-c3ccc(Cl)cc3)cc2N1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7524464130401611
CLZVWAWTBIWIMO-UHFFFAOYSA-O,CLZVWAWTBIWIMO,CC1(c2ccccc2)[NH2+]CCN2C(=O)CSC21,geom_drugs,True,batch3,0.8454599976539612,0.0082287890836596,0.1341580897569656,0.0
CMARILCJUOSUMY-UHFFFAOYSA-N,CMARILCJUOSUMY,Cc1ccccc1C1NC(=S)NC2=C1C(=O)CCC2,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.7924120426177979
CMAVNTDYCLJSLZ-UHFFFAOYSA-N,CMAVNTDYCLJSLZ,O=C(Nc1ccc(Br)cc1Cl)c1cnccn1,geom_drugs,True,batch3,0.9289505481719972,0.0,0.0,0.737741231918335
CMHGQJUPSWCEFX-UHFFFAOYSA-O,CMHGQJUPSWCEFX,CCc1cccc2c1[NH2+]C1(CCCC1)CC2C,geom_drugs,True,batch3,1.0,0.0,0.0,0.1480026096105575
CMHIMUDCJGMXGP-UHFFFAOYSA-N,CMHIMUDCJGMXGP,COc1ccccc1CNc1ccccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.523525059223175
CMIWOVFMNRJPIS-UHFFFAOYSA-N,CMIWOVFMNRJPIS,COc1cc2c(cc1O)C(SC)=NC(C)(C)C2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.0
CMQDEGPVXPBAOY-UHFFFAOYSA-N,CMQDEGPVXPBAOY,Oc1ccccc1C1=NCCNC(C(F)(F)F)=C1,geom_drugs,True,batch3,0.8932783007621765,0.0006896211998537,0.0094887726008892,0.2277438342571258
CMQQFBSFQVDHII-UHFFFAOYSA-N,CMQQFBSFQVDHII,O=C1c2ccccc2N2C(=O)c3ccccc3C2N1O,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.3162959814071655
CNBKZUVGEAKGEQ-UHFFFAOYSA-N,CNBKZUVGEAKGEQ,CC(=O)N1C=Cc2c(c(C)c3c([nH]c4ccccc43)c2C)C1,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.1219390779733657
CNCSIVDINZDXOB-UHFFFAOYSA-N,CNCSIVDINZDXOB,CC1=NC(C(F)(F)F)(C(F)(F)F)C(C#N)=C(C)N1,geom_drugs,True,batch3,0.2991156578063965,0.0033937643747776,0.0112639004364609,0.4599058330059051
CNIPEVQUYISKFW-UHFFFAOYSA-N,CNIPEVQUYISKFW,Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,geom_drugs,True,batch3,0.8195165395736694,0.0198872312903404,0.0508674830198287,0.3104512691497803
CNIVMOUHLRLZOK-UHFFFAOYSA-N,CNIVMOUHLRLZOK,Cc1c(N2CCCC2)cc2c(c1N)C(C)(C)CC2(C)C,geom_drugs,True,batch3,1.0,0.0818585604429245,0.1076090037822723,0.3953303396701813
CNRRVOZJQGQCND-UHFFFAOYSA-N,CNRRVOZJQGQCND,CCN1CCC2(CC1)NC(=O)c1ccccc1O2,geom_drugs,True,batch3,1.0,0.1244082674384117,0.1251841336488723,0.8179608583450317
CNVOJNRNRNAOOP-UHFFFAOYSA-N,CNVOJNRNRNAOOP,Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch3,0.845880389213562,0.0103035802021622,0.0106888227164745,0.750259280204773
CNYGPOCOOAYDDX-UHFFFAOYSA-N,CNYGPOCOOAYDDX,Cc1ccc(NC(=S)N2CCCCCC2)c(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
COHYTHOBJLSHDF-BUHFOSPRSA-N,COHYTHOBJLSHDF,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,geom_drugs,True,batch3,0.9151530861854552,0.0,0.0,0.7115296125411987
COMALOUJGNUXFH-UHFFFAOYSA-N,COMALOUJGNUXFH,S=C(Nc1ccccc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.0
CONVEVQNXBXAGL-UHFFFAOYSA-N,CONVEVQNXBXAGL,O=C1Oc2ccccc2C2(O)C3CCCCCC3C12,geom_drugs,True,batch3,1.0,0.0061209537088871,0.0471116341650486,0.0
COSZABZQSFPDEA-UHFFFAOYSA-N,COSZABZQSFPDEA,CN1CCN(c2ccc(C(F)(F)F)cc2N)CC1,geom_drugs,True,batch3,1.0,0.0332463309168815,0.0651382282376289,0.4436168372631073
COYLNHITVXBZPK-UHFFFAOYSA-N,COYLNHITVXBZPK,COc1cccc(C2(C#N)CCN(C)CC2)c1,geom_drugs,True,batch3,1.0,0.1199836730957031,0.1319889426231384,0.7568750977516174
COZHUIYQMKYQFQ-UHFFFAOYSA-N,COZHUIYQMKYQFQ,COCC(=O)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.0
CPOOLXVTWFEFNO-UHFFFAOYSA-N,CPOOLXVTWFEFNO,O=C1Nc2ccccc2C1=Nc1ccc(Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.506837010383606
CPURJBKOYYYKJL-UHFFFAOYSA-N,CPURJBKOYYYKJL,Cc1ccccc1NC(=O)c1ccccc1O,geom_drugs,True,batch3,1.0,0.0,0.0,0.583956241607666
CPVKZRWJCYVSBS-UHFFFAOYSA-N,CPVKZRWJCYVSBS,Cc1ncsc1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.8195165395736694,0.0022232695482671,0.0113529758527874,0.4388832747936249
CPWIHCKLMQQZOX-UHFFFAOYSA-N,CPWIHCKLMQQZOX,Cc1ccc(C2NC(=O)Cc3ccccc32)cc1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.6065059304237366
CPXVKYJOWFABQU-UHFFFAOYSA-N,CPXVKYJOWFABQU,O=C(NC1=NCCS1)c1cccc2ccccc12,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.2535530030727386
CQCOPJVMLDVQGY-UHFFFAOYSA-N,CQCOPJVMLDVQGY,FC(F)(F)c1cccc(N2CCc3cn[nH]c32)c1,geom_drugs,True,batch3,0.9929835200309752,0.0039902981370687,0.0124548142775893,0.5363444089889526
CQHSLGJCWYDJJW-UHFFFAOYSA-N,CQHSLGJCWYDJJW,CSC1=NC(C(Cl)(Cl)Cl)N=C(c2ccccc2)N1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.1939916610717773
CQNJCNRKFYBTKC-UHFFFAOYSA-N,CQNJCNRKFYBTKC,O=C(Cc1c(F)cccc1Cl)Nc1ccon1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5144452452659607
CQQIFBDVEGXOCY-UHFFFAOYSA-N,CQQIFBDVEGXOCY,Cc1ccccc1Cn1cc(C)c(=O)[nH]c1=O,geom_drugs,True,batch3,1.0,0.021300122141838,0.0438672192394733,0.0
CRDNMYFJWFXOCH-BUHFOSPRSA-N,CRDNMYFJWFXOCH,O=C1Nc2ccccc2/C1=C1\Nc2ccccc2C1=O,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.4923374652862549
CRDNMYFJWFXOCH-YPKPFQOOSA-N,CRDNMYFJWFXOCH,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.4923374652862549
CRHCSAIFTRLLNN-UHFFFAOYSA-N,CRHCSAIFTRLLNN,O=C1NC(c2ccc(Br)cc2)Oc2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.0
CRULJLNEEKZLNG-UHFFFAOYSA-O,CRULJLNEEKZLNG,Fc1ccccc1CNC1C[NH+]2CCC1CC2,geom_drugs,True,batch3,1.0,0.0668305903673172,0.1528289169073104,0.3534391224384308
CRWNZUBUBIULHB-BQYQJAHWSA-N,CRWNZUBUBIULHB,O=C(/C=C/c1cccnc1)c1ccccc1O,geom_drugs,True,batch3,1.0,0.0,0.0,0.933665931224823
CSBFBUJVGKVXGL-UHFFFAOYSA-N,CSBFBUJVGKVXGL,CC(=O)N1CCN=C1SCc1cccc(C)c1,geom_drugs,True,batch3,0.9711086750030518,0.086966685950756,0.0869800299406051,0.5848510265350342
CSJXZIYTOPXCEY-UHFFFAOYSA-N,CSJXZIYTOPXCEY,CC1CCN(C(=S)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4667248427867889
CSPAZJUKGODKGZ-NEPJUHHUSA-N,CSPAZJUKGODKGZ,O=C1C2=C(c3ccccc31)[N+](=O)[C@@H]1CCCC[C@@H]1N2[O-],geom_drugs,True,batch3,0.7757669687271118,0.0,0.0,0.8396340608596802
CSPDBGTYEXNEIV-UHFFFAOYSA-N,CSPDBGTYEXNEIV,O=C1Nc2ccccc2C1c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,0.7935730814933777,2.697620857361472e-06,0.0119558246806263,0.1480239480733871
CSPPPOLWSQKSFJ-UHFFFAOYSA-N,CSPPPOLWSQKSFJ,Cc1cc(C)n(CC(=O)Nc2ccccc2)n1,geom_drugs,True,batch3,0.9970521926879884,0.0,0.0,0.6673771739006042
CTPSYHDXBHYTQH-UHFFFAOYSA-N,CTPSYHDXBHYTQH,COc1ccccc1NC(=O)c1ccc(Br)o1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.0
CTRLABGOLIVAIY-UHFFFAOYSA-N,CTRLABGOLIVAIY,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,geom_drugs,True,batch3,0.5463443398475647,0.015475483611226,0.0431519746780395,0.6238837242126465
CTYPLGFAIKYKIV-UHFFFAOYSA-N,CTYPLGFAIKYKIV,O=C1CC(c2ccccc2)c2cc(O)ccc2O1,geom_drugs,True,batch3,0.9711086750030518,0.0013951349537819,0.0443819649517536,0.1075862199068069
CUHNIQAYZLOBSD-UHFFFAOYSA-N,CUHNIQAYZLOBSD,CC(=O)NC(=S)Nc1cccc2ccc(C)nc12,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.091709941625595
CUNGEDBAKYMGML-UHFFFAOYSA-N,CUNGEDBAKYMGML,C=C(c1ccccc1)c1ccc(N(C)C)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
CUTMJYFXWZIUHJ-UHFFFAOYSA-N,CUTMJYFXWZIUHJ,O=C1c2cccnc2C(O)N1Cc1cccs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
CUUVYTSJOXLSAL-UHFFFAOYSA-N,CUUVYTSJOXLSAL,CSc1ccccc1NC(=O)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.658007025718689
CVCQIYCLJVSKOA-UHFFFAOYSA-N,CVCQIYCLJVSKOA,CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2,geom_drugs,True,batch3,0.949233889579773,0.0,0.0,0.0
CVPBOLMSPAEPCC-UHFFFAOYSA-N,CVPBOLMSPAEPCC,O=C(Cn1cccc1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.1679760813713073
CVRPKMBHUHDGNF-FOWTUZBSSA-N,CVRPKMBHUHDGNF,CCn1c2c(c3cc(Br)ccc31)CCC/C2=N\O,geom_drugs,True,batch3,0.7968460321426392,0.0003141826309729,0.1143657565116882,0.6353352069854736
CVSFFBRFACIKQQ-UHFFFAOYSA-N,CVSFFBRFACIKQQ,O=C(Nc1cccs1)Nc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch3,0.6448334455490112,0.0399780832231044,0.0424529798328876,0.3166884481906891
CVSMELMRDXKULK-UHFFFAOYSA-N,CVSMELMRDXKULK,CC(=O)N1NC(=Nc2ccccc2)SC1(C)C,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.1873982846736908
CWFYLIGSHQYRNF-UHFFFAOYSA-N,CWFYLIGSHQYRNF,Cc1csc(Nc2ccccc2C(F)(F)F)n1,geom_drugs,True,batch3,0.5722878575325012,0.0018598268507048,0.0087826419621706,0.4919329583644867
CWHHPFDSGQSUGQ-UHFFFAOYSA-N,CWHHPFDSGQSUGQ,CC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1,geom_drugs,True,batch3,0.8689863085746765,0.0159051790833473,0.0172483939677476,0.3630428612232208
CWJIPAGNXXXBNP-UHFFFAOYSA-N,CWJIPAGNXXXBNP,O=C1NC2=C(C(=O)CCC2)C(c2ccccc2)N1,geom_drugs,True,batch3,0.9192217588424684,0.0009597571915946,0.0403873398900032,0.0
CWKUDCDGYDYINY-UHFFFAOYSA-N,CWKUDCDGYDYINY,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.3192492127418518
CWQACXNNMRFCNM-UHFFFAOYSA-O,CWQACXNNMRFCNM,COc1ccc(C2=C(C)SC3=NCC[NH+]32)cc1,geom_drugs,True,batch3,1.0,0.0007724745082668,0.114990696310997,0.1454009413719177
CWQJOBFAFVJZIG-UHFFFAOYSA-O,CWQJOBFAFVJZIG,CCC1=Nc2ccccc2[NH2+]C2=C1C(=O)CCC2,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.5763852596282959
CWVAXCCJVFNLAB-ZSOIEALJSA-N,CWVAXCCJVFNLAB,O=C1Nc2ccccc2O/C1=C\c1c(F)cccc1Cl,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.3616257309913635
CWVQFVQNUBOYEE-UHFFFAOYSA-N,CWVQFVQNUBOYEE,O=C1NC(=O)c2cc([N+](=O)[O-])cc3cccc1c23,geom_drugs,True,batch3,0.4206956624984741,0.0,0.0,0.7256599068641663
CWWRJYICXIWNOZ-UHFFFAOYSA-N,CWWRJYICXIWNOZ,C=C1C(O)(c2ccccc2)C2CC[N+]1(C)CC2,geom_drugs,True,batch3,1.0,0.0,0.0,0.8653219938278198
CXLQFLPZZJMHIP-UHFFFAOYSA-N,CXLQFLPZZJMHIP,O=C(NCc1ccccc1Br)c1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
CXMXXTAIGYFCOE-UHFFFAOYSA-N,CXMXXTAIGYFCOE,Cc1cc(OCC(=O)O)c2cccc(C)c2n1,geom_drugs,True,batch3,0.4466391503810882,0.0082475505769252,0.129781112074852,0.5542299747467041
CXOFVDLJLONNDW-UHFFFAOYSA-N,CXOFVDLJLONNDW,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,geom_drugs,True,batch3,0.7198113203048706,0.0285516567528247,0.0439688190817832,0.6556932330131531
CXWHYJRLFZZMSH-UHFFFAOYSA-N,CXWHYJRLFZZMSH,CC12CN3CC(C)(CN(C1)C3c1ccccc1F)C2,geom_drugs,True,batch3,0.9220743179321288,0.0216511618345975,0.1548302173614502,0.0
CXXKLSGXAQMAGZ-UHFFFAOYSA-N,CXXKLSGXAQMAGZ,Nc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2,geom_drugs,True,batch3,0.59416264295578,0.0,0.0,0.6409350633621216
CXYQIECNQQOUOV-UHFFFAOYSA-N,CXYQIECNQQOUOV,O=S(=O)(c1cc(Cl)ccc1Br)N1CCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.9156524538993835
CYEJCMAAAMMALG-UHFFFAOYSA-N,CYEJCMAAAMMALG,CC(=O)C1=C(C)NC(=O)CC1c1ccccc1Cl,geom_drugs,True,batch3,0.65984708070755,0.0,0.0,0.3390260338783264
CYEJSDIIYMALPN-UHFFFAOYSA-N,CYEJSDIIYMALPN,Nc1cc(C2CCCC2)nn1-c1ccccc1,geom_drugs,True,batch3,0.949233889579773,0.0,0.0,0.1020364165306091
CYHAERRXOYRCDH-UHFFFAOYSA-N,CYHAERRXOYRCDH,FC(F)(F)c1ccc2c(c1)NCC1CCCN21,geom_drugs,True,batch3,1.0,0.0055590192787349,0.0118878614157438,0.7741405963897705
CYJTVYOFIOTBFR-UHFFFAOYSA-N,CYJTVYOFIOTBFR,O=C(Nc1ccc2c(c1)OCO2)c1ccccc1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.092070072889328
CYLWGGOFDXCAOJ-UHFFFAOYSA-N,CYLWGGOFDXCAOJ,O=C1c2ccccc2C(O)(c2ccccc2)N1C1CC1,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.5427327156066895
CYPJCGXWLXXEHL-UHFFFAOYSA-N,CYPJCGXWLXXEHL,O=C1Nc2ccccc2C1(O)c1ccccc1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.6873598694801331
CYTKZXFYBWGNDI-UHFFFAOYSA-O,CYTKZXFYBWGNDI,CCCCCN1C2=NCC[NH+]2c2ccccc21,geom_drugs,True,batch3,0.8276538848876953,0.0020123592112213,0.0505276508629322,0.1083734631538391
CYXMAITUYBZRHY-UHFFFAOYSA-N,CYXMAITUYBZRHY,FC(F)(F)C1=CC(c2ccc(Cl)cc2)=NCCN1,geom_drugs,True,batch3,1.0,0.0002081308193737,0.0087113892659544,0.1753891408443451
CZDHYXDVCUIOEU-UHFFFAOYSA-N,CZDHYXDVCUIOEU,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,geom_drugs,True,batch3,0.8227894902229309,0.0,0.0,0.5658264756202698
CZENOFBCBKRUBD-UHFFFAOYSA-N,CZENOFBCBKRUBD,Clc1cccc(CN2CCCCCCC2)c1Cl,geom_drugs,True,batch3,1.0,0.0300330612808465,0.0775412544608116,0.2167232632637024
CZHFZTNMDDBJRB-NTMALXAHSA-N,CZHFZTNMDDBJRB,CN(C)/C=C1\NC(=S)N(c2ccccc2)C1=O,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.5445899367332458
CZNGCIREEDNKQO-UHFFFAOYSA-N,CZNGCIREEDNKQO,COc1ccccc1Nc1nc2c(s1)CCC2,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.8092371225357056
CZSGOACVQQOBTK-OWBHPGMISA-N,CZSGOACVQQOBTK,O/N=C1/C2C3CC4C5C3C1C5C1(OCCO1)C42,geom_drugs,True,batch3,0.6979365348815918,0.0015982529148459,0.1813540160655975,0.0
CZSWNYIDVFMMTR-UHFFFAOYSA-N,CZSWNYIDVFMMTR,NC(=O)c1cccnc1Oc1cccc(Cl)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5331225395202637
CZWCEQDXTOFCIV-UHFFFAOYSA-O,CZWCEQDXTOFCIV,CC(=O)OC1C2CCC1C([NH+]1CCCC1)CC2,geom_drugs,True,batch3,1.0,0.0674610584974289,0.0795644149184227,0.8954835534095764
DAVQJYXFWUIYRH-XFXZXTDPSA-N,DAVQJYXFWUIYRH,O=C1Nc2ccccc2/C1=C/c1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.2720285356044769
DBDIKKQLZZQCNS-UHFFFAOYSA-N,DBDIKKQLZZQCNS,Cc1ccc(C(=O)Nc2cccnc2)cc1Cl,geom_drugs,True,batch3,0.8333140015602112,0.0,0.0,0.3114435970783233
DBPOGDUHEMKORJ-UHFFFAOYSA-N,DBPOGDUHEMKORJ,O=C1OC(Nc2ncccn2)c2ccccc21,geom_drugs,True,batch3,0.6460495591163635,0.0180521793663501,0.0489767678081989,0.6159130334854126
DBVISXPHDJBDID-DHDCSXOGSA-N,DBVISXPHDJBDID,O=C1NCCC/C1=N/Nc1cc(F)ccc1F,geom_drugs,True,batch3,0.8961308598518372,0.0,0.0,0.0
DCADRRFPIYCBTM-UHFFFAOYSA-N,DCADRRFPIYCBTM,CCN1CNC(=S)N(c2cccc(C)c2C)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6218255162239075
DCGMYNCGOUEULX-FSEMZKDTSA-N,DCGMYNCGOUEULX,C[C@@H]1NC(=O)/C(=C\c2ccccc2Br)NC1=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.4282306730747223
DCLOSCFPNJJECN-UHFFFAOYSA-N,DCLOSCFPNJJECN,Cc1ccc2nc(C(F)OC(F)(F)F)[nH]c2c1,geom_drugs,True,batch3,1.0,0.0021366549190133,0.0106405410915613,0.2956666648387909
DCVPPOBONIWIRH-UHFFFAOYSA-N,DCVPPOBONIWIRH,Cc1cccc(S(=O)(=O)Nc2ccncc2)c1,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.674675703048706
DCYYCTAICHOMME-UHFFFAOYSA-N,DCYYCTAICHOMME,Cc1csc(NC(=O)Cc2ccc(F)cc2)n1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.5557409524917603
DDEFDHBAPLUCLF-UHFFFAOYSA-N,DDEFDHBAPLUCLF,O=C(Nc1ccno1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch3,0.9427480697631836,0.0212376993149518,0.042618915438652,0.0
DDIZACCQHDMMQN-UHFFFAOYSA-N,DDIZACCQHDMMQN,O=C1c2cccnc2C(O)N1C1CCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3635941743850708
DDWLFXSNTAMWNX-UHFFFAOYSA-O,DDWLFXSNTAMWNX,COc1ccccc1NC(=O)c1cc[n+](C)cc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.3505310714244842
DDYKVZJUUPVTTG-UHFFFAOYSA-O,DDYKVZJUUPVTTG,c1ccc2c(c1)[NH2+]C1(CCCCCC1)n1c-2nc2ccccc21,geom_drugs,True,batch3,0.6938678622245789,0.0320519506931304,0.1767753064632415,0.0
DEBKOGNIISILTK-UHFFFAOYSA-O,DEBKOGNIISILTK,C[NH+]1CCC(OC(=O)c2cccc(Cl)c2)CC1,geom_drugs,True,batch3,1.0,0.0273095611482858,0.0827775597572326,0.8104437589645386
DEBVWSPLNCZZIC-UHFFFAOYSA-N,DEBVWSPLNCZZIC,Oc1c(Br)cc(Cl)cc1C=Nc1ccccc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.5983161926269531
DEISARMNOFFOON-UHFFFAOYSA-N,DEISARMNOFFOON,CC(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,1.0,0.0092510832473635,0.0105380751192569,0.6715008020401001
DEJVDFMUCXKBMD-UHFFFAOYSA-N,DEJVDFMUCXKBMD,Fc1ccc(NC(=S)N2CCCc3ccccc32)cc1,geom_drugs,True,batch3,0.6707769632339478,0.0,0.0,0.8266898393630981
DEYUGUMOVBRVJE-UHFFFAOYSA-N,DEYUGUMOVBRVJE,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1,geom_drugs,True,batch3,0.8199369311332703,0.0048777037300169,0.0114007014781236,0.0
DFBSVCLRJJBHCK-UHFFFAOYSA-N,DFBSVCLRJJBHCK,Cc1ccc2c(Cl)c(C(=O)NC3CC3)sc2c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4815193116664886
DFIAVYFHNNUKLR-LZYBPNLTSA-N,DFIAVYFHNNUKLR,Fc1cccc(Cl)c1/C=N/Nc1ccccn1,geom_drugs,True,batch3,0.905859649181366,0.0,0.0,0.0338651053607463
DFMCRUCOXYLFMY-UHFFFAOYSA-N,DFMCRUCOXYLFMY,CNC(=S)Nc1ccc2nc(C)c(C)nc2c1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.1870858669281005
DFNQCAZXMFUWAM-UHFFFAOYSA-O,DFNQCAZXMFUWAM,O=C(OC1C[NH+]2CCC1CC2)c1cccc(Cl)c1,geom_drugs,True,batch3,1.0,0.0888305678963661,0.090859442949295,0.4483423233032226
DFTAAYUSFSEGNP-UHFFFAOYSA-N,DFTAAYUSFSEGNP,O=C1NC(c2ccccc2)=CC(c2ccccc2)N1,geom_drugs,True,batch3,0.8454599976539612,0.0235914718359708,0.0425595343112945,0.421904593706131
DGCGMYNLCDVYMB-UHFFFAOYSA-N,DGCGMYNLCDVYMB,CC1CCN(Cc2c[nH]c3ccccc23)CC1,geom_drugs,True,batch3,1.0,0.1300553679466247,0.1375579684972763,0.4427671134471893
DGCVBXTWMCFMKR-UHFFFAOYSA-N,DGCVBXTWMCFMKR,O=C(NC1CCCc2ccccc21)C1CCCC1,geom_drugs,True,batch3,0.9751774072647096,0.0,0.0,0.7994175553321838
DGDHJLWUOXGJCM-UHFFFAOYSA-N,DGDHJLWUOXGJCM,N#CCCC12CCCCC1=Nc1ccccc12,geom_drugs,True,batch3,1.0,0.0,0.0,0.1205584332346916
DGRUSQDROUHISB-UHFFFAOYSA-N,DGRUSQDROUHISB,O=C1CNC(c2ccccc2Cl)c2cc(Br)ccc2N1,geom_drugs,True,batch3,0.6971408128738403,0.0,0.0,0.298224538564682
DHGLVPJIAJCZNX-UHFFFAOYSA-N,DHGLVPJIAJCZNX,O=C1c2ccccc2C(=O)C1(CO)c1ccccc1,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.614510715007782
DHRKOJGGANVYPS-UHFFFAOYSA-N,DHRKOJGGANVYPS,CC1=CC(C)(C)n2c(O)c(N=N)c3cc(C)cc1c32,geom_drugs,True,batch3,0.3510026037693023,0.0,0.0,0.0
DHXWVWPVLLJSRG-UHFFFAOYSA-N,DHXWVWPVLLJSRG,c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2,geom_drugs,True,batch3,1.0,0.0,0.0,0.6249925494194031
DIHZRSIYRBANNR-UHFFFAOYSA-N,DIHZRSIYRBANNR,CC(C)NC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,0.6022999882698059,0.0156165491789579,0.0446362420916557,0.0
DIJQLFUUDNHTBF-LZYBPNLTSA-N,DIJQLFUUDNHTBF,Fc1ccc(N/N=C/c2cccnc2)c(F)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.1265064775943756
DIWSPKIMFUUJKL-UHFFFAOYSA-O,DIWSPKIMFUUJKL,COc1cc2c(cc1OC)C1(CCCCC1)C[NH+](C)C2,geom_drugs,True,batch3,0.9970521926879884,0.0706488490104675,0.1237649396061897,0.5961685180664062
DJCSUOPYXMFZQB-UHFFFAOYSA-N,DJCSUOPYXMFZQB,O=C1CN2C(=N1)N(Cc1ccccc1)c1ccccc12,geom_drugs,True,batch3,0.94516521692276,0.0110102342441678,0.0486989058554172,0.4329849183559418
DJRKCQFSAXVEED-UHFFFAOYSA-N,DJRKCQFSAXVEED,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch3,0.3469339311122894,0.0,0.0,0.6682114601135254
DJRQMZXJZGHKRU-UHFFFAOYSA-N,DJRQMZXJZGHKRU,Cc1ccccc1C(=O)Nn1c(C)ccc1C,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.658302903175354
DJTQMRXQQPLVCR-UHFFFAOYSA-N,DJTQMRXQQPLVCR,O=[n+]1c2c(n([O-])c3cc(F)c(F)cc31)CCCC2,geom_drugs,True,batch3,0.5957990884780884,0.0063178390264511,0.1582029610872268,0.0891697034239769
DKHCFANBOVDBOK-UHFFFAOYSA-N,DKHCFANBOVDBOK,Cc1nc2c(Br)c3nc(C(F)(F)F)[nH]c3c(Br)c2[nH]1,geom_drugs,True,batch3,0.5208212733268738,0.003717130748555,0.0117057105526328,0.2067481577396392
DKPYHOFJAQLXLH-UHFFFAOYSA-N,DKPYHOFJAQLXLH,CC(=O)N1CCN=C1SCc1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0254815649241209,0.0893186256289482,0.2532874345779419
DKRBJCJLHMNGJG-UHFFFAOYSA-N,DKRBJCJLHMNGJG,Cc1cccc(NS(=O)(=O)c2ccccc2)n1,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.1063955575227737
DLALSZUJBMNOHZ-UHFFFAOYSA-N,DLALSZUJBMNOHZ,O=C1Nc2ccccc2SC1c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2932667732238769
DLBJFXIPEFDCND-UHFFFAOYSA-N,DLBJFXIPEFDCND,CC(C)NC(=O)c1ccccc1-c1ccccc1,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.2305687367916107
DLFLWVAVRSGQEN-UHFFFAOYSA-N,DLFLWVAVRSGQEN,Cc1nc(C)c(C(=O)Nc2cccc(Cl)c2)o1,geom_drugs,True,batch3,0.7076653242111206,0.0,0.0,0.3505565226078033
DLHGUNPTGONJRD-UHFFFAOYSA-N,DLHGUNPTGONJRD,O=C(NCc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
DLRLLFLHKVWOFJ-UHFFFAOYSA-N,DLRLLFLHKVWOFJ,O=C(Nc1cccnc1)c1cc(F)cc(F)c1,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.2256705164909362
DMJXLYWDORKYNG-UHFFFAOYSA-N,DMJXLYWDORKYNG,O=C(c1cccc2cccc(O)c12)N1CCCCC1,geom_drugs,True,batch3,0.8754721879959106,0.0,0.0,0.0
DMKUAHZWYFICLN-UHFFFAOYSA-N,DMKUAHZWYFICLN,Cc1cc(N2CCCCC2)c(F)cc1[N+](=O)[O-],geom_drugs,True,batch3,1.0,0.0,0.0,0.7030966281890869
DMXKEAYPZQASHQ-UHFFFAOYSA-N,DMXKEAYPZQASHQ,O=S(=O)(c1cnc[nH]1)N1CCc2ccccc21,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.3511758744716644
DMZLXOSAELJSPD-UHFFFAOYSA-N,DMZLXOSAELJSPD,Fc1ccc(NC(=S)N2CCOCC2)cc1Cl,geom_drugs,True,batch3,0.7323927283287048,0.0,0.0,0.653874933719635
DNAHPFKQGFXFPW-UHFFFAOYSA-N,DNAHPFKQGFXFPW,CN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,geom_drugs,True,batch3,1.0,0.1137464269995689,0.1399903297424316,0.4945943057537079
DNJQZFVRHFZBNW-UHFFFAOYSA-N,DNJQZFVRHFZBNW,CC(=O)NCc1c(Cl)cccc1-n1cccc1,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.5266410112380981
DNMCCXFLTURVLK-VAWYXSNFSA-N,DNMCCXFLTURVLK,O=S(=O)(/C=C/c1ccccc1)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.9257767200469972
DNVJXIFJZBUYNV-UHFFFAOYSA-N,DNVJXIFJZBUYNV,O=C(Nc1cccc2ccccc12)N1CC=CCC1,geom_drugs,True,batch3,0.9970521926879884,0.0196029972285032,0.0431547686457634,0.0
DNXHEGUUPJUMQT-CBZIJGRNSA-N,DNXHEGUUPJUMQT,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.6320074200630188
DNXNPMDUDGUXOB-UHFFFAOYSA-N,DNXNPMDUDGUXOB,Clc1ccc2c(N3CCNCC3)ccnc2c1,geom_drugs,True,batch3,0.7076653242111206,0.0974186733365058,0.1547572463750839,0.6032958626747131
DOIROWCMMQCOMP-UHFFFAOYSA-N,DOIROWCMMQCOMP,CNC(=O)c1cc2ncc(C(F)(F)F)cc2s1,geom_drugs,True,batch3,0.8430278301239014,0.007032155059278,0.0118265002965927,0.372884601354599
DOPQIXFYZWGPJF-UHFFFAOYSA-N,DOPQIXFYZWGPJF,CC1=CC(C)(C)N=C(Nc2ccc(C)cc2)S1,geom_drugs,True,batch3,0.8454599976539612,0.1047110483050346,0.1078011915087699,0.3705394268035888
DOVWXXSLEZPEOO-UHFFFAOYSA-N,DOVWXXSLEZPEOO,c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2,geom_drugs,True,batch3,1.0,0.1355152130126953,0.1601656526327133,0.4905634820461273
DOWACLMMUHCCBK-UHFFFAOYSA-N,DOWACLMMUHCCBK,O=C(Nc1ccncc1)c1cc(F)cc(F)c1,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.5774226784706116
DOXLNMCPYVRQBU-UHFFFAOYSA-N,DOXLNMCPYVRQBU,Cc1nn(C(C)(C)C)c(N)c1-c1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.0
DOXOAHBMIXAJAL-UHFFFAOYSA-N,DOXOAHBMIXAJAL,c1coc(CNC2C3CC4CC(C3)CC2C4)c1,geom_drugs,True,batch3,1.0,0.1139004975557327,0.117986112833023,0.4311476647853851
DPSPPJIUMHPXMA-UHFFFAOYSA-N,DPSPPJIUMHPXMA,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,geom_drugs,True,batch3,0.468513935804367,0.0284376293420791,0.0455772466957569,0.3108173012733459
DPUUYNGMSOUYKR-UHFFFAOYSA-O,DPUUYNGMSOUYKR,C[NH+](C)CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch3,0.6501182317733765,0.0493806079030036,0.1344621777534485,0.0
DQIKQVXPIGLXOK-UHFFFAOYSA-N,DQIKQVXPIGLXOK,C=CC(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,0.9589627385139464,0.0010588747682049,0.0125804040580987,0.1471043825149536
DRGPKDLRGIADCN-UHFFFAOYSA-O,DRGPKDLRGIADCN,CC1(C)CC(=O)C2=C(C1)[NH2+]c1ccccc1N=C2,geom_drugs,True,batch3,0.86733478307724,0.1241897717118263,0.1579835414886474,0.3192837834358215
DRJRWZOTTPMALU-UHFFFAOYSA-N,DRJRWZOTTPMALU,Nc1n[nH]c2c1C1(CCCCC1)Cc1ccccc1-2,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.0
DSHFAHWNXUUZKD-UHFFFAOYSA-O,DSHFAHWNXUUZKD,C1=C(c2cccc3ccccc23)[NH+]2CCN=C2S1,geom_drugs,True,batch3,0.7716982960700989,0.0529051423072814,0.1147799640893936,0.0
DSKYZNPULHCTAN-UHFFFAOYSA-N,DSKYZNPULHCTAN,Fc1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.4308167397975921
DSLKZOZKZHXIRE-HJWRWDBZSA-N,DSLKZOZKZHXIRE,COc1ccccc1NC(=O)/C=C\c1ccco1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.4345165193080902
DSNJWBWIHZBKBY-UHFFFAOYSA-O,DSNJWBWIHZBKBY,Cc1ccc(C23CC4CC(CC(C[NH3+])(C4)C2)C3)cc1,geom_drugs,True,batch3,1.0,0.1434561163187027,0.1435971856117248,0.657324492931366
DSRZSUVDGCYFCT-UHFFFAOYSA-N,DSRZSUVDGCYFCT,Cc1ccc(NC2=Nc3ccccc3CC2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5644555687904358
DTMKUBHKJFHWAC-UHFFFAOYSA-N,DTMKUBHKJFHWAC,CCn1ncc(Br)c1C(=O)Nc1cccc(F)c1,geom_drugs,True,batch3,0.7704821825027466,0.0,0.0,0.4308816492557525
DTQVSLRQCBCDCV-NTMALXAHSA-N,DTQVSLRQCBCDCV,O=C1Nc2ccccc2/C1=C/C(=O)c1cccs1,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.3611260950565338
DTUPPQJARLKFDB-UHFFFAOYSA-N,DTUPPQJARLKFDB,c1cc(CNc2ccc3c(c2)OCO3)ccn1,geom_drugs,True,batch3,0.9192217588424684,0.0235693529248237,0.1760900616645813,0.406642347574234
DTXLZUWSIVWRQA-UHFFFAOYSA-N,DTXLZUWSIVWRQA,CC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CO1,geom_drugs,True,batch3,0.86733478307724,0.0,0.0,0.0
DUGOZIWVEXMGBE-UHFFFAOYSA-O,DUGOZIWVEXMGBE,COC(=O)C(c1ccccc1)C1CCCC[NH2+]1,geom_drugs,True,batch3,0.8454599976539612,0.0158495493233203,0.086125910282135,0.067660167813301
DUVCZACXAHCUHM-GHXNOFRVSA-N,DUVCZACXAHCUHM,Cc1cccc2c1CC(C)(C)N/C2=C\C(N)=O,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.3268455564975738
DUXLNISLXJUITQ-UHFFFAOYSA-N,DUXLNISLXJUITQ,Cc1ccc(NC(=O)Cn2cccc2)cc1C,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.4085254967212677
DUYWOVIZBIZDTQ-UHFFFAOYSA-N,DUYWOVIZBIZDTQ,O=C(Nc1ccccc1Cl)c1ccc(Cl)cc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.3868258595466614
DVASNQYQOZHAJN-UHFFFAOYSA-N,DVASNQYQOZHAJN,CCC(O)(c1ccccc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.9715290665626526,0.0050696404650807,0.0105121647939085,0.0
DVMSICPLFFAWJD-UHFFFAOYSA-N,DVMSICPLFFAWJD,CCNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,0.4766512811183929,0.0154206352308392,0.044339045882225,0.0
DVZJMOAGWCDCSM-UHFFFAOYSA-N,DVZJMOAGWCDCSM,CC1CCC2(CC1)NC(=S)N(c1ccccc1)N2,geom_drugs,True,batch3,0.9751774072647096,0.0,0.0,0.6865285634994507
DWDWGUDBLLNHNQ-UHFFFAOYSA-N,DWDWGUDBLLNHNQ,Cc1ccc(Cl)cc1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,0.8276538848876953,0.0,0.0,0.260848194360733
DWJWWZSAYOTJGO-WQLSENKSSA-N,DWJWWZSAYOTJGO,Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.4103520512580871
DWNIDMWYYMBHJU-UHFFFAOYSA-N,DWNIDMWYYMBHJU,O=C(Nc1ccccc1Br)c1c(F)cccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
DWSFSUMEOQVZMV-UHFFFAOYSA-N,DWSFSUMEOQVZMV,Brc1cccc(-c2cnc3n2CCCCC3)c1,geom_drugs,True,batch3,0.9751774072647096,0.1497962325811386,0.1856598556041717,0.4498336911201477
DWSQRZQONHIFPI-UHFFFAOYSA-N,DWSQRZQONHIFPI,O=C1Nc2ccccc2/C1=N\N1CCOCC1,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.3974959254264831
DXCMGHBGLWKNQJ-UHFFFAOYSA-N,DXCMGHBGLWKNQJ,O=C1CN=C(c2cccc(Br)c2)c2cc(Br)ccc2N1,geom_drugs,True,batch3,0.6971408128738403,0.0,0.0,0.4979116320610046
DXGLGDHPHMLXJC-UHFFFAOYSA-N,DXGLGDHPHMLXJC,COc1ccc(C(=O)c2ccccc2)c(O)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.8143568634986877
DXTOZSCLAMVLMD-UHFFFAOYSA-N,DXTOZSCLAMVLMD,CN1CCCN(C(=O)c2cccc(Cl)c2)CC1,geom_drugs,True,batch3,1.0,0.0212162807583808,0.1295294910669326,0.2585450410842895
DYBJLCHNPQULLJ-UHFFFAOYSA-N,DYBJLCHNPQULLJ,CC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.9059168696403505
DYGDKOKJTRXABA-OQLLNIDSSA-N,DYGDKOKJTRXABA,O/N=C/c1ccccc1Oc1ccc(Cl)cc1,geom_drugs,True,batch3,0.8811323046684265,0.0288843102753162,0.1445136219263076,0.5513028502464294
DYPPCHVAOLJBKX-UHFFFAOYSA-N,DYPPCHVAOLJBKX,Oc1ccccc1C1CCCCC1c1ccccc1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.4498034715652466
DYWAGJFJOGHVDP-UHFFFAOYSA-N,DYWAGJFJOGHVDP,O=C1C2CCCN2C(c2cccs2)N1c1ccc(F)cc1,geom_drugs,True,batch3,0.7445386648178101,0.0190356709063053,0.1482595950365066,0.515916109085083
DYYFSIIUWVSNMG-UHFFFAOYSA-N,DYYFSIIUWVSNMG,O=C1CC(NC(=O)C(F)(F)F)=NN1c1ccccc1,geom_drugs,True,batch3,0.86733478307724,0.0012608651304617,0.0271302331238985,0.0
DYZDOJDKTQFGSO-UHFFFAOYSA-N,DYZDOJDKTQFGSO,Cc1ccccc1NC(=O)c1sc(Cl)nc1C,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.0
DZEZKCZKDBIQSW-UHFFFAOYSA-N,DZEZKCZKDBIQSW,Nc1ccc(N2CCOCC2)cc1C(F)(F)F,geom_drugs,True,batch3,0.9970521926879884,0.0037681467365473,0.0089654708281159,0.5580240488052368
DZIJOLMRKKJSMB-UHFFFAOYSA-N,DZIJOLMRKKJSMB,CC(=O)Nc1ccc(-n2c(C)ccc2C)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5768303275108337
DZZYJYQGLGAWEU-UHFFFAOYSA-N,DZZYJYQGLGAWEU,O=C(Nc1ccccc1O)c1ccc(Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5834640860557556
FACKLPCSVDLOKS-UHFFFAOYSA-N,FACKLPCSVDLOKS,CC(NC(=O)CCl)c1cccc2ccccc12,geom_drugs,True,batch3,0.9111444354057312,0.0,0.0,0.1196240335702896
FACQMLBTBRLTKZ-UHFFFAOYSA-N,FACQMLBTBRLTKZ,CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch3,0.9808375239372252,0.0217943377792835,0.046606920659542,0.5852504372596741
FAFAFWFQFVLXGF-UHFFFAOYSA-O,FAFAFWFQFVLXGF,FC(F)(F)c1ccc(CN2CC[NH2+]CC2)cc1,geom_drugs,True,batch3,1.0,0.0241088848561048,0.0606355555355548,0.0
FAHNWKWJOSXJNE-UHFFFAOYSA-N,FAHNWKWJOSXJNE,O=C(CN1CCCCC1)N1CCc2ccccc21,geom_drugs,True,batch3,1.0,0.121402584016323,0.126387745141983,0.7387126088142395
FAIAGMVQEOPUTH-UHFFFAOYSA-N,FAIAGMVQEOPUTH,CC1CN(Cc2ccc(Cl)cc2Cl)CC(C)O1,geom_drugs,True,batch3,1.0,0.0464266501367092,0.142381265759468,0.9478211998939514
FAQRBBKCMUZSRI-UHFFFAOYSA-N,FAQRBBKCMUZSRI,c1ccc(NC2=Nc3ccccc3CC2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.8384886384010315
FAYWFKQYZYOVAO-UHFFFAOYSA-N,FAYWFKQYZYOVAO,CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F,geom_drugs,True,batch3,0.9196421504020692,0.0053369509987533,0.0106850126758217,0.0
FBGGOVMWWLQSIM-UHFFFAOYSA-N,FBGGOVMWWLQSIM,O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1,geom_drugs,True,batch3,1.0,0.0175205152481794,0.0432888492941856,0.0
FBHDZLAOIJKVRR-LHHJGKSTSA-N,FBHDZLAOIJKVRR,Cc1csc(N/N=C/c2c(F)cccc2Cl)n1,geom_drugs,True,batch3,0.8292453289031982,0.0,0.0,0.8534650802612305
FBMPYFQVPSEWKQ-UHFFFAOYSA-N,FBMPYFQVPSEWKQ,O=C(Nc1ccccc1C(F)(F)F)c1ncn[nH]1,geom_drugs,True,batch3,0.6695608496665955,0.0081231174990534,0.009605111554265,0.6673126816749573
FBQIMUIOFWGKGN-UHFFFAOYSA-N,FBQIMUIOFWGKGN,O=C(Nc1ccccc1C(F)(F)F)c1cnccn1,geom_drugs,True,batch3,1.0,0.0042580771259963,0.0111531419679522,0.2012240290641784
FBWHALCPXLBZCN-UHFFFAOYSA-N,FBWHALCPXLBZCN,Cc1csc(NC(=O)Cc2ccccc2Cl)n1,geom_drugs,True,batch3,0.9070757627487184,0.0,0.0,0.8363615274429321
FCFNSXZRZLBQPX-UHFFFAOYSA-N,FCFNSXZRZLBQPX,Cc1c(Cl)cccc1NC(=S)N1CCOCC1,geom_drugs,True,batch3,0.8333140015602112,0.0,0.0,0.1417382061481475
FCKOWXAUFCIYHR-UHFFFAOYSA-N,FCKOWXAUFCIYHR,Cc1ccc(NC(=O)c2cnccn2)c(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FCSPSCCCJCDMDJ-UHFFFAOYSA-N,FCSPSCCCJCDMDJ,O=S1(=O)N=C2CCCN2C(c2ccc(F)cc2)N1,geom_drugs,True,batch3,0.7226638793945312,0.0391547121107578,0.1955539882183075,0.8219432234764099
FCSUVJWYIHCWKI-UHFFFAOYSA-N,FCSUVJWYIHCWKI,CCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,geom_drugs,True,batch3,0.468513935804367,0.0,0.0,0.4704221189022064
FDCUPGRVLYYTIR-UHFFFAOYSA-N,FDCUPGRVLYYTIR,O=C(Nc1c(F)cc(F)cc1Br)C1CCCO1,geom_drugs,True,batch3,0.8223690986633301,0.0,0.0,0.1518848836421966
FDKDFCFJLXKJCC-UHFFFAOYSA-N,FDKDFCFJLXKJCC,Nc1ccc2c(c1)C(=O)Cc1ccccc1S2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.1666409522294998
FDLFCBBISJNYKT-UHFFFAOYSA-N,FDLFCBBISJNYKT,CC(=O)OCc1cc2cc(C)ccc2[nH]c1=O,geom_drugs,True,batch3,0.9192217588424684,0.0092942360788583,0.0415646657347679,0.912767767906189
FDMIATBYUNDTRD-DZGCQCFKSA-N,FDMIATBYUNDTRD,CC1=C[C@H]2Cc3cc(C)cc(C)c3S(=O)(=O)[C@@H]2C=C1,geom_drugs,True,batch3,0.9232904314994812,0.0,0.0,0.6277741193771362
FEICTTCVWLUYOZ-UHFFFAOYSA-N,FEICTTCVWLUYOZ,CC(=O)Nc1cccn2c(C(F)(F)F)nnc12,geom_drugs,True,batch3,0.6942881941795349,0.0024047025945037,0.0128620555624365,0.9617003798484802
FEQZSOCESXHVCK-UHFFFAOYSA-N,FEQZSOCESXHVCK,CC1CCC2(CC1)NC(=O)c1ccccc1O2,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FEUOBXBJCRTTHB-UHFFFAOYSA-N,FEUOBXBJCRTTHB,Cc1nc(-c2ccccc2)cc(N2CCCC2)n1,geom_drugs,True,batch3,0.8932783007621765,0.0332014374434948,0.1369113326072693,0.1228207126259803
FEVDPUCGQBSYBW-UHFFFAOYSA-N,FEVDPUCGQBSYBW,N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.3548671007156372
FEWDXGMBVQULLN-UHFFFAOYSA-N,FEWDXGMBVQULLN,O=C1CCCc2c1nc(-c1ccccc1)n2O,geom_drugs,True,batch3,0.7716982960700989,0.0274674519896507,0.1788627952337265,0.1106873080134391
FFEWQTBATGZBEN-UHFFFAOYSA-N,FFEWQTBATGZBEN,Cc1ncoc1C(=O)Nc1cccc(Cl)c1C,geom_drugs,True,batch3,0.9808375239372252,0.0,0.0,0.5423733592033386
FFFWCZZXPIWJDM-UHFFFAOYSA-N,FFFWCZZXPIWJDM,Nc1nc(-c2cc(Cl)cc(Cl)c2OC(F)F)cs1,geom_drugs,True,batch3,0.468513935804367,0.0034741794224828,0.0081655131652951,0.5483059287071228
FFGPTBGBLSHEPO-UHFFFAOYSA-N,FFGPTBGBLSHEPO,NC(=O)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch3,0.6460495591163635,0.0165287405252456,0.0432616658508777,0.5091928839683533
FFJAASKBPYGJIM-TWGQIWQCSA-N,FFJAASKBPYGJIM,COC(=O)C1=C(C)NC(=O)/C1=C\c1cccs1,geom_drugs,True,batch3,0.8413913249969482,0.0139042483642697,0.046293705701828,0.3746764063835144
FFJWSMNUSHDPEA-UHFFFAOYSA-N,FFJWSMNUSHDPEA,CNc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N,geom_drugs,True,batch3,0.6201061010360718,0.0002130072825821,0.0124251889064908,0.1646759808063507
FFXVTQDGTKEXHF-UHFFFAOYSA-N,FFXVTQDGTKEXHF,CN1CCN(c2nc3ccccc3nc2Cl)CC1,geom_drugs,True,batch3,1.0,0.027233000844717,0.1399069279432296,0.0
FFYGGBORBACOGQ-SXGWCWSVSA-N,FFYGGBORBACOGQ,Fc1ccc(/C=N\Nc2cccc(F)c2)cc1,geom_drugs,True,batch3,0.7964256405830383,0.0,0.0,0.361709326505661
FGJRVLHAAQLLEI-UHFFFAOYSA-N,FGJRVLHAAQLLEI,Cc1ccc(C)c(NC(=O)N2CCCCCC2)c1,geom_drugs,True,batch3,1.0,0.0161803942173719,0.0428520105779171,0.2433704882860183
FHEGZMBTBNTEFE-UHFFFAOYSA-N,FHEGZMBTBNTEFE,O=C1NC2(CCCCCC2)Oc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.185448333621025
FHEOLGWEOKYMEV-UHFFFAOYSA-N,FHEOLGWEOKYMEV,Cn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1,geom_drugs,True,batch3,0.86733478307724,0.0,0.0,0.0
FHHVHVUJCAYRQT-UHFFFAOYSA-N,FHHVHVUJCAYRQT,FC(F)(F)c1ccc(Cl)c(NC2=NCCCCC2)c1,geom_drugs,True,batch3,1.0,0.0007928902632556,0.0119148194789886,0.2652420103549957
FHOSJKIPIAZPJP-UHFFFAOYSA-O,FHOSJKIPIAZPJP,CN1C(=O)CC(c2ccccc2)[NH2+]c2ccccc21,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.0
FHPWTYWEPNEAQY-UHFFFAOYSA-N,FHPWTYWEPNEAQY,COc1ccccc1C(=O)Nc1ccccn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3140660524368286
FHWIHNSUPQLRHZ-UHFFFAOYSA-O,FHWIHNSUPQLRHZ,Cc1cccc(NC(=O)C[n+]2ccccc2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3366000354290008
FHZSANGAJBLBIP-UHFFFAOYSA-N,FHZSANGAJBLBIP,O=C1CCCC(=O)C1=Cc1c[nH]c2ccccc12,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.5516713857650757
FHZWEVYTGBSLHE-UHFFFAOYSA-N,FHZWEVYTGBSLHE,FC(F)(F)c1ccccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,0.8535974025726318,0.0038470330182462,0.012091601267457,0.9068032503128052
FIADGNVRKBPQEU-UHFFFAOYSA-O,FIADGNVRKBPQEU,C[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1,geom_drugs,True,batch3,1.0,0.0751813724637031,0.1373583823442459,0.34418985247612
FIIWHQCDYPZZLN-PWSUYJOCSA-N,FIIWHQCDYPZZLN,C[C@]12CS(=O)(=O)C[C@H]1SC(=S)N2c1ccccc1,geom_drugs,True,batch3,0.4507078230381012,0.0,0.0,0.0
FIIZROIASXUOFQ-UHFFFAOYSA-N,FIIZROIASXUOFQ,Cc1cnc(C(=O)Nc2ccc(F)cc2)cn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FIJLSHXRCKBTCE-UHFFFAOYSA-N,FIJLSHXRCKBTCE,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSCC1,geom_drugs,True,batch3,0.9232904314994812,0.0406008437275886,0.0424695275723934,0.7690833210945129
FIOKAAQADGLOJY-OQLLNIDSSA-N,FIOKAAQADGLOJY,Cc1ccc(Sc2ncccc2/C=N/O)cc1,geom_drugs,True,batch3,1.0,0.0367948487401008,0.1446181237697601,0.5997754335403442
FIOZJHQKCLUYPF-UHFFFAOYSA-N,FIOZJHQKCLUYPF,CCC(=O)Nc1ccccc1Oc1ccccc1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.6598255038261414
FIZINKOICXKDAQ-UHFFFAOYSA-N,FIZINKOICXKDAQ,O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2091127038002014
FJKCIIUATLBDNF-UHFFFAOYSA-O,FJKCIIUATLBDNF,CC1[NH2+]C(C)(C)Cc2c1ccc1ccccc21,geom_drugs,True,batch3,1.0,0.0707118436694145,0.1219366267323494,0.759392261505127
FJTLBTQSROHZAD-UHFFFAOYSA-N,FJTLBTQSROHZAD,CN1CCN(C(=S)Nc2ccccc2Cl)CC1,geom_drugs,True,batch3,1.0,0.0417004711925983,0.1377381086349487,0.3571567237377167
FKEGCKWJUZOQBJ-UHFFFAOYSA-O,FKEGCKWJUZOQBJ,CCSC1=NC2(CCCCC2)[NH2+]c2sc3c(c21)CCCC3,geom_drugs,True,batch3,0.3510026037693023,0.0,0.0,0.2121952474117279
FKGZGLJTVBJZBZ-UHFFFAOYSA-N,FKGZGLJTVBJZBZ,O=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch3,0.8073705434799194,0.0,0.0,0.6013082265853882
FKJFCPIPXDQLID-UHFFFAOYSA-N,FKJFCPIPXDQLID,Cc1cc2n(n1)SC(Nc1ccc(F)cc1)N2,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.3539922535419464
FLIQZGVSOUVTHP-UHFFFAOYSA-N,FLIQZGVSOUVTHP,Cc1nc2ccc(NC(=O)C(F)(F)F)cc2o1,geom_drugs,True,batch3,0.8195165395736694,0.0013008880196139,0.0274826288223266,0.242999255657196
FLQFFTIBMUTTAY-UHFFFAOYSA-N,FLQFFTIBMUTTAY,O=C(Nc1ccccc1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,0.9658239483833312,0.0150998020544648,0.0438076369464397,0.830582857131958
FLQVXIVXSYTTRA-UHFFFAOYSA-N,FLQVXIVXSYTTRA,CC[n+]1ccc(C)c2cc(SC(F)(F)F)ccc21,geom_drugs,True,batch3,0.7461751699447632,0.0066201505251228,0.0189232546836137,0.2439732700586319
FLUZLSXGOKVFFO-UHFFFAOYSA-N,FLUZLSXGOKVFFO,O=C1CC(c2cccs2)c2cc3c(cc2N1)OCCO3,geom_drugs,True,batch3,1.0,0.0,0.0,0.8031290173530579
FMFKAHUTDXGBDD-UHFFFAOYSA-N,FMFKAHUTDXGBDD,CC(C)(C)c1ccc(-c2ncccc2O)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2944745719432831
FMGSKLZLMKYGDP-USOAJAOKSA-N,FMGSKLZLMKYGDP,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch3,1.0,0.0,0.0,0.5370193123817444
FMLMQWZXCRIBLI-UHFFFAOYSA-N,FMLMQWZXCRIBLI,Cc1cc(C(=O)NC2CC2)c2ccccc2n1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.6666268706321716
FMMTWWPEIGAUTE-UHFFFAOYSA-N,FMMTWWPEIGAUTE,Cc1cccc(NC(=O)c2cccnc2Cl)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3632108271121979
FMVCJOUDQXUFFP-UHFFFAOYSA-O,FMVCJOUDQXUFFP,C=CCN1C(=O)CN=C1[NH2+]Cc1ccccc1,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.008832549676299
FNSAPPHWJBMVBE-UHFFFAOYSA-N,FNSAPPHWJBMVBE,O=C(Nc1ccccc1Cl)c1ccc(=O)[nH]n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6599084734916687
FNUNAZPEIZDMSI-UHFFFAOYSA-N,FNUNAZPEIZDMSI,CN1c2ccccc2C(C)(C)C12CCCC(=O)N2,geom_drugs,True,batch3,1.0,0.0,0.0,0.663795530796051
FODUYSUPUAAXRU-UHFFFAOYSA-N,FODUYSUPUAAXRU,O=S(=O)(Nc1ccccc1Cl)c1ccc(F)cc1,geom_drugs,True,batch3,0.8073705434799194,0.0,0.0,0.1485833674669265
FOLAHIFBRXXPNK-VIZOYTHASA-N,FOLAHIFBRXXPNK,CC(=O)N/N=C(\C)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.845880389213562,0.0086427088826894,0.0109147271141409,0.94514262676239
FOMNPDKHJZXHDG-UHFFFAOYSA-N,FOMNPDKHJZXHDG,Cc1ccc(Oc2ncccc2N)c2c1CCC2,geom_drugs,True,batch3,1.0,0.0,0.0,0.7939183115959167
FONJHOMYVYFFKB-UHFFFAOYSA-N,FONJHOMYVYFFKB,O=C1c2cccnc2C(O)N1Cc1ccco1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FOWSHXAFGXXYDA-UHFFFAOYSA-N,FOWSHXAFGXXYDA,CCc1ccc(Nc2ncccc2C#N)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5841598510742188
FOYOGIUAMYSVIT-UHFFFAOYSA-N,FOYOGIUAMYSVIT,O=C(Nc1ccc(Cl)nc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FPADGSJUHCKNND-UHFFFAOYSA-N,FPADGSJUHCKNND,CC(C)(C)NC(=O)c1cccc2c1OC(C)(C)C2,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.3401872813701629
FPGZPZNOGPTPIN-UHFFFAOYSA-N,FPGZPZNOGPTPIN,CN(C)Cc1cc2ccccc2c2c1COC2,geom_drugs,True,batch3,0.6022999882698059,0.072109468281269,0.1487990915775299,0.0
FPHAXRIFTRBSSY-UHFFFAOYSA-N,FPHAXRIFTRBSSY,O=C1CC(c2ccccc2)c2ccc(O)cc2O1,geom_drugs,True,batch3,0.6201061010360718,0.0038847778923809,0.0445830263197422,0.1841501146554947
FPLOYXNZMBETBM-UHFFFAOYSA-O,FPLOYXNZMBETBM,C#CC1CN(Cc2ccccc2)CC(C#C)[NH+]1C,geom_drugs,True,batch3,1.0,0.1572733521461486,0.1616661995649337,0.5109214186668396
FPPDXHVBLMXLFC-UHFFFAOYSA-N,FPPDXHVBLMXLFC,CCCOC(=O)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch3,0.7498234510421753,0.0271465741097927,0.0479068905115127,0.7566879987716675
FPWIEUZTQYJRJZ-UHFFFAOYSA-N,FPWIEUZTQYJRJZ,O=C1NC(c2ccc(Cl)cc2)Nc2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.9443476796150208
FPYFVTODDGKILI-UHFFFAOYSA-N,FPYFVTODDGKILI,CC1CN(C(=S)Nc2ccccc2F)CC(C)O1,geom_drugs,True,batch3,0.8701874017715454,0.0,0.0,0.3413190841674804
FPZLOMXHMVBITP-UHFFFAOYSA-N,FPZLOMXHMVBITP,Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F,geom_drugs,True,batch3,0.5467647314071655,0.0090587148442864,0.0112027963623404,0.6620397567749023
FQCVBCKSINXFKS-UHFFFAOYSA-N,FQCVBCKSINXFKS,Cc1nc2ccc(N3C(=O)CCC3=O)cc2[nH]1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.4405460059642792
FQEQMASDZFXSJI-UPJWGTAASA-N,FQEQMASDZFXSJI,O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12,geom_drugs,True,batch3,1.0,0.0112833119928836,0.1160436645150184,0.0
FQHHAAKSWFXMMM-UHFFFAOYSA-N,FQHHAAKSWFXMMM,O=[n+]1c2c(n([O-])c3cc(F)ccc31)CCCC2,geom_drugs,True,batch3,0.5710717439651489,0.0559696406126022,0.1644144654273986,0.3660083711147308
FQJNSPDZSOQOJQ-GQCTYLIASA-N,FQJNSPDZSOQOJQ,CN1C(=O)/C(=C/c2ccc(Cl)s2)C(=O)NC1=S,geom_drugs,True,batch3,0.86733478307724,0.0,0.0,0.0
FQMNXKJTBBWHTO-UHFFFAOYSA-N,FQMNXKJTBBWHTO,CC1CC(C)C[N+](=C2C=C(N3CCCC3)CC(C)(C)C2)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FQTAEDLMYDUGAD-UHFFFAOYSA-N,FQTAEDLMYDUGAD,CNc1ccccc1C(C)(C)c1cc(C)[nH]n1,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.8004217743873596
FQXZMVOAMZLASB-UHFFFAOYSA-N,FQXZMVOAMZLASB,Cc1ccc(C(=O)Nc2ccccc2Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6240769028663635
FRCBCJBNYANDPA-FRKPEAEDSA-N,FRCBCJBNYANDPA,Fc1ccc(/C=N/Nc2nccnc2Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6092760562896729
FRJPYTKAMYVLFY-UHFFFAOYSA-N,FRJPYTKAMYVLFY,Cc1cc(N2CCN(C)CC2)nc2ccccc12,geom_drugs,True,batch3,1.0,0.0669548511505127,0.1378031522035598,0.0
FRLZAGNPTZJUDI-UHFFFAOYSA-N,FRLZAGNPTZJUDI,CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.0419671460986137
FRQAIOOHONZLNO-UHFFFAOYSA-N,FRQAIOOHONZLNO,S=C(Nc1ccccc1Cl)N1CCCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FSAFBQPXLUMRDP-UHFFFAOYSA-N,FSAFBQPXLUMRDP,O=S(=O)(c1ccccc1)N1CC1c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FSBMSOUGCFEYBD-UHFFFAOYSA-N,FSBMSOUGCFEYBD,CC1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1,geom_drugs,True,batch3,0.4713665246963501,0.0013599764788523,0.0092063574120402,0.3277335464954376
FSBTYWBFOYSCQM-UHFFFAOYSA-N,FSBTYWBFOYSCQM,Cc1ccccc1C(=O)Nc1cccc(N)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6545560956001282
FSKJCHUOYBRXMU-UHFFFAOYSA-N,FSKJCHUOYBRXMU,O=C1NC(c2ccc(Cl)cc2)Oc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.3004025220870971
FSLXKIINKXADSW-UHFFFAOYSA-N,FSLXKIINKXADSW,CC(C)c1nc2n[nH]c(N)c2c2c1CCCC2,geom_drugs,True,batch3,0.7498234510421753,0.0,0.0,0.034609705209732
FSUXEISDGIACFF-UHFFFAOYSA-N,FSUXEISDGIACFF,O=C1CC(c2c(F)cccc2Cl)C2=C(COC2=O)N1,geom_drugs,True,batch3,0.7185952067375183,0.0185630079358816,0.0477068424224853,0.740928590297699
FSZLVKIZHUFJFK-UHFFFAOYSA-N,FSZLVKIZHUFJFK,CC1CN(Cc2ccccc2)c2ccccc2NC1=S,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.0
FTARFUAQODEMLY-UHFFFAOYSA-N,FTARFUAQODEMLY,Fc1ccc2c(c1)C1OCCCC1C(c1ccccc1)N2,geom_drugs,True,batch3,0.9439491033554076,0.0,0.0,0.0
FTDBGJJOBNBGEW-UHFFFAOYSA-N,FTDBGJJOBNBGEW,CC1CCCN(C(=S)Nc2ccc(F)cc2)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FTELXJYVTOFJAI-YBEGLDIGSA-O,FTELXJYVTOFJAI,C[NH2+]CC/C=C1/c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,0.9192217588424684,0.000167818609043,0.1402066946029663,0.0
FTJQDDDVANYJAC-UHFFFAOYSA-N,FTJQDDDVANYJAC,Cc1ccsc1C(=O)NCc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4652383625507355
FTKATHYCSFVXJI-UHFFFAOYSA-N,FTKATHYCSFVXJI,N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.1368504464626312
FTWNTHBCJKTGBK-UHFFFAOYSA-N,FTWNTHBCJKTGBK,Cc1ccc(C(C)NC(=O)c2ccco2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3814954161643982
FTXXBLMVXODILI-UHFFFAOYSA-N,FTXXBLMVXODILI,O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1,geom_drugs,True,batch3,0.9151530861854552,0.0193397589027881,0.028130404651165,0.7590937614440918
FUJUFSLFGFPRFO-UHFFFAOYSA-N,FUJUFSLFGFPRFO,CC12CN3CC(C)(CN(C1)C3c1ccccc1Cl)C2O,geom_drugs,True,batch3,1.0,0.0223081745207309,0.1199604421854019,0.0
FUSLRTWFVCSJJD-UHFFFAOYSA-N,FUSLRTWFVCSJJD,O=C1CC(c2ccccc2F)C2=C(COC2=O)N1,geom_drugs,True,batch3,0.5463443398475647,0.029335081577301,0.047432392835617,0.467875212430954
FUVVXXHGRXIAPH-UHFFFAOYSA-N,FUVVXXHGRXIAPH,Cc1ccc(NC(=S)N2CCCCCC2)cc1,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.1693017184734344
FUXMTFVWDZUSSG-UHFFFAOYSA-N,FUXMTFVWDZUSSG,O=C(Nc1ccccc1Cl)Nc1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0184394847601652,0.0421920791268348,0.0374231673777103
FUZYTVDVLBBXDL-UHFFFAOYSA-N,FUZYTVDVLBBXDL,NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch3,0.8811323046684265,0.0,0.0,0.2955117225646972
FUZYTVDVLBBXDL-VIFPVBQESA-N,FUZYTVDVLBBXDL,NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch3,0.8811323046684265,0.0,0.0,0.2955117225646972
FVFQAOLAVZQGJR-UHFFFAOYSA-N,FVFQAOLAVZQGJR,CCCCN(C)C1=Nc2cccc3cccc1c23,geom_drugs,True,batch3,1.0,0.0968012288212776,0.1554642170667648,0.3523629605770111
FVJIYGKDFSPZQX-UHFFFAOYSA-N,FVJIYGKDFSPZQX,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FVOHJIYCTRVAMA-UHFFFAOYSA-N,FVOHJIYCTRVAMA,Cc1ccc(NC(=O)c2ccc(F)cc2)nc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3357595801353454
FVWUAEMADGZQHX-UHFFFAOYSA-N,FVWUAEMADGZQHX,O=C(C#Cc1ccccc1)Nc1ccccc1F,geom_drugs,True,batch3,0.7935730814933777,0.0438769049942493,0.0456092543900013,0.6253441572189331
FWOOAGGSUSFCIL-SAPNQHFASA-N,FWOOAGGSUSFCIL,c1ccc(N/N=C2\CCCc3ccccc32)nc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FXABICCVZGLRKS-UHFFFAOYSA-N,FXABICCVZGLRKS,C=C1c2ccc(C)cc2NC(=O)N1c1ccccc1,geom_drugs,True,batch3,1.0,0.031609933823347,0.0432230867445468,0.3211448192596435
FXLBBBVRAIJTQR-UHFFFAOYSA-N,FXLBBBVRAIJTQR,ONC(=Nc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,0.8195165395736694,0.0302130728960037,0.1825890988111496,0.0
FXUBEQZPKFFQBL-UHFFFAOYSA-O,FXUBEQZPKFFQBL,[NH3+]CCC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,0.4985260963439941,0.0557914674282074,0.1526727229356765,0.760918140411377
FXUHDBWJJCGUOV-UHFFFAOYSA-N,FXUHDBWJJCGUOV,O=S(=O)(NC1=NCCC1)c1ccc(F)cc1F,geom_drugs,True,batch3,0.995836079120636,0.0,0.0,0.3676463067531585
FYEGJMFMGHYHNR-UHFFFAOYSA-N,FYEGJMFMGHYHNR,COc1ccc2c(c1)S(=O)(=O)c1ccccc1N2,geom_drugs,True,batch3,1.0,0.0,0.0,0.2428059577941894
FYSAKWBWAQDJDE-UHFFFAOYSA-N,FYSAKWBWAQDJDE,O=C(Nc1ccc(Br)cc1)c1ccccc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
FZBNRFHFAZCQNK-UHFFFAOYSA-N,FZBNRFHFAZCQNK,CC1=[N+](C)c2ccc3ccccc3c2C1(C)C,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.0
FZPUMFMWRKKMNG-UHFFFAOYSA-N,FZPUMFMWRKKMNG,O=S(=O)(Nc1cccnc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.6623835563659668
FZPZLWPINPBNRQ-UHFFFAOYSA-N,FZPZLWPINPBNRQ,CC(NC(=O)c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.2727228999137878
GAAVXFWCTHXPOI-IINYFYTJSA-N,GAAVXFWCTHXPOI,NC(=S)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.2829872965812683
GAEQWKVGMHUUKO-UHFFFAOYSA-N,GAEQWKVGMHUUKO,Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)C=C2,geom_drugs,True,batch3,0.86733478307724,0.0,0.0,0.4365226328372955
GAONFNHSQRTFJA-UHFFFAOYSA-N,GAONFNHSQRTFJA,CC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.3616204559803009
GBMCLDWAENYKHP-UHFFFAOYSA-N,GBMCLDWAENYKHP,O=C(Cc1cccs1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.9476438760757446
GBUZCVHBZZUJAZ-UHFFFAOYSA-N,GBUZCVHBZZUJAZ,O=C1NC(c2ccc(Cl)cc2Cl)Oc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.4691827297210693
GCAVNCINXJNLED-DTQAZKPQSA-N,GCAVNCINXJNLED,Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1,geom_drugs,True,batch3,0.7198113203048706,0.1420539617538452,0.1823761612176895,0.6560535430908203
GCBFSCSGHCLRLQ-UHFFFAOYSA-N,GCBFSCSGHCLRLQ,CNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1,geom_drugs,True,batch3,0.9966768622398376,0.0058735013008117,0.0126522509381175,0.0
GCKMFJBGXUYNAG-HLXURNFRSA-N,GCKMFJBGXUYNAG,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch3,1.0,0.0,0.0,0.692733108997345
GCWMYYXZFMNRCJ-UHFFFAOYSA-N,GCWMYYXZFMNRCJ,CC(=O)N1Cc2cc(N)ccc2Oc2ccccc21,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.5316190123558044
GDFROHHQWZKCGS-UHFFFAOYSA-N,GDFROHHQWZKCGS,Cc1cc(C)c(-c2cc(C(F)(F)F)no2)c(=O)[nH]1,geom_drugs,True,batch3,0.94516521692276,0.0021521111484616,0.0139331240206956,0.1400778293609619
GDGPTJOHDWWUMQ-UHFFFAOYSA-N,GDGPTJOHDWWUMQ,c1ccc(CN2C3=NCCN3c3ccccc32)cc1,geom_drugs,True,batch3,0.94516521692276,0.0149343619123101,0.0487348698079586,0.3327973186969757
GDPLLJMLTUBHPH-UHFFFAOYSA-N,GDPLLJMLTUBHPH,O=C1Nc2ccc(Br)cc2C1=Nc1cccnc1,geom_drugs,True,batch3,0.9410965442657472,0.0,0.0,0.5107510089874268
GELYKEDAAWAPIC-UHFFFAOYSA-O,GELYKEDAAWAPIC,[NH3+]CC1c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,0.6719930768013,0.0076801455579698,0.1580177545547485,0.2233812361955642
GENAZTIIDZVFNK-UHFFFAOYSA-N,GENAZTIIDZVFNK,Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0178455598652362
GERGDDMRPQMVID-UHFFFAOYSA-N,GERGDDMRPQMVID,Cc1cccc(Nc2nc(C)cc(C)c2C#N)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3317312002182007
GFDMWLHHWJXUSU-UHFFFAOYSA-N,GFDMWLHHWJXUSU,Cc1ccc(NC(=S)N2CCCCC2)cc1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.3219163119792938
GFLDZUMQRCCTNG-UHFFFAOYSA-N,GFLDZUMQRCCTNG,O=C(Nc1ccc(Br)cc1F)c1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
GFVQCHYKKITWKQ-UHFFFAOYSA-N,GFVQCHYKKITWKQ,Cc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.6186143159866333
GGICAAJRUBPJLE-UHFFFAOYSA-N,GGICAAJRUBPJLE,O=C1CN(C(=O)c2ccccc2F)c2ccccc2N1,geom_drugs,True,batch3,0.7964256405830383,0.0,0.0,0.6195912957191467
GGIVUCSCCYLKPR-CMDGGOBGSA-N,GGIVUCSCCYLKPR,COc1cccc(/C=C/c2ccccn2)c1O,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.1558790206909179
GGNBIXQFUHIOOZ-UHFFFAOYSA-N,GGNBIXQFUHIOOZ,CN1CC(C(=O)O)Cc2c1ccc1ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0954562127590179,0.1434280425310135,0.6370518207550049
GHIDZVFAHLFUJK-UHFFFAOYSA-N,GHIDZVFAHLFUJK,Cc1cc(=O)[nH]c(C)c1Cc1ccc(Cl)cc1Cl,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.3172908425331116
GHVJEAIVACAXIK-UHFFFAOYSA-N,GHVJEAIVACAXIK,Nc1ccc2c(c1)CC(=O)c1ccccc1S2,geom_drugs,True,batch3,0.86733478307724,0.0,0.0,0.3624564111232757
GIIZQNARHBSDFZ-UHFFFAOYSA-N,GIIZQNARHBSDFZ,COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.4715982973575592
GIUMGIOTJZLCCG-UHFFFAOYSA-N,GIUMGIOTJZLCCG,COc1cccc(C(=O)Nc2ccccc2F)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
GIVCCVDSSLCUQW-UHFFFAOYSA-N,GIVCCVDSSLCUQW,Cc1ccc(C(=O)NCc2ccco2)cc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.6302133798599243
GJDFNBFJNARFOE-UHFFFAOYSA-N,GJDFNBFJNARFOE,CN1CCCN(Cc2cccc3ccccc23)CC1,geom_drugs,True,batch3,1.0,0.0471321418881416,0.135047510266304,0.0
GJLQJZJURLIBTR-UHFFFAOYSA-N,GJLQJZJURLIBTR,O=[N+]([O-])c1ccc2c(c1)CNc1ccccc1O2,geom_drugs,True,batch3,1.0,0.0,0.0,0.2754431962966919
GJMBDRACCBGGMG-UHFFFAOYSA-N,GJMBDRACCBGGMG,Nc1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6191840767860413
GJXXFBVXQNWIKI-UHFFFAOYSA-N,GJXXFBVXQNWIKI,CCc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch3,0.7757669687271118,0.0,0.0,0.7362396121025085
GKCWCLGDUMXZMK-UHFFFAOYSA-N,GKCWCLGDUMXZMK,CCOC(=O)N1N=C(CC)CC1(O)C(F)(F)F,geom_drugs,True,batch3,1.0,0.0077352710068225,0.0267258249223232,0.1581588685512542
GKYXKCYNYGMLAF-UHFFFAOYSA-N,GKYXKCYNYGMLAF,Cc1cnc(C(=O)Nc2ccccc2F)cn1,geom_drugs,True,batch3,0.991767406463623,0.0,0.0,0.0
GLCNSQWOANYMNW-UHFFFAOYSA-N,GLCNSQWOANYMNW,Cc1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2749107480049133
GLCYWTAXMAFMTK-UHFFFAOYSA-N,GLCYWTAXMAFMTK,ON1C2CCCCC2N(O)C1c1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.4530621469020843
GLJKSGRGQVRXNX-UHFFFAOYSA-N,GLJKSGRGQVRXNX,Cc1ccc(Nc2cc(C)c(O)c(C)c2)cc1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.5404227375984192
GLPIIXWINIELFA-UHFFFAOYSA-N,GLPIIXWINIELFA,O=[n+]1c2c(n([O-])c3c1CCCC3)CCCCC2,geom_drugs,True,batch3,0.8495286703109741,0.1297784298658371,0.1434728503227234,0.7175436615943909
GLRJFMWWBYTJKW-UHFFFAOYSA-N,GLRJFMWWBYTJKW,CCn1c2ccccc2c2cc(NC(C)=O)ccc21,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.1493530422449112
GLSZFCWQUSHZNG-UHFFFAOYSA-N,GLSZFCWQUSHZNG,Nc1ncnc2c1C1(CCCCC1)Cc1ccccc1-2,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.6438736319541931
GMAGNFAYMDDLNB-UHFFFAOYSA-N,GMAGNFAYMDDLNB,CC1(C)C(=S)N(Cc2ccccc2)c2ccccc21,geom_drugs,True,batch3,0.6979365348815918,0.0,0.0,0.4926987886428833
GMAVNMHUPHMOCL-UHFFFAOYSA-N,GMAVNMHUPHMOCL,Cc1ccc(C2(O)CCN3CCCCC32)cc1,geom_drugs,True,batch3,1.0,0.0069897114299237,0.1357721090316772,0.2359625101089477
GMERFNQWMZJABL-UHFFFAOYSA-N,GMERFNQWMZJABL,O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.2478429675102234
GMNKCURLOOEXOT-UHFFFAOYSA-N,GMNKCURLOOEXOT,Cc1ccsc1C(=O)NC(C)c1ccccc1,geom_drugs,True,batch3,0.9970521926879884,0.0,0.0,0.0
GMNYEVUYPXEERR-UHFFFAOYSA-N,GMNYEVUYPXEERR,CCC(=O)Nc1c(C)c(CC)nc2ccccc12,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.3557243049144745
GMSRZDMPACNQBU-UHFFFAOYSA-N,GMSRZDMPACNQBU,O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)C1CC1,geom_drugs,True,batch3,0.7433376312255859,0.0,0.0,0.3384862244129181
GMVWLPCRWKVKHO-UHFFFAOYSA-O,GMVWLPCRWKVKHO,COC(=O)C(c1ccccc1)[NH+]1CCCCCC1,geom_drugs,True,batch3,0.7716982960700989,0.0718005150556564,0.0907875746488571,0.307817131280899
GMZKPSNHHJCDHS-UHFFFAOYSA-N,GMZKPSNHHJCDHS,Nc1c2c(nc3sc4c(c13)CCCCC4)CCCCC2,geom_drugs,True,batch3,0.9970521926879884,0.0280050318688154,0.1622332483530044,0.0894258394837379
GNAMAIJQLFYMPO-UHFFFAOYSA-N,GNAMAIJQLFYMPO,CN1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)CC1,geom_drugs,True,batch3,0.8754721879959106,0.0381850451231002,0.080545850098133,0.0
GNLWTNBEUJSHOY-UHFFFAOYSA-N,GNLWTNBEUJSHOY,Cc1cc(OCCN2CC2)c2ccccc2n1,geom_drugs,True,batch3,0.8932783007621765,0.0251002889126539,0.1547098457813263,0.1734060049057006
GNWIRYWGLDZKRK-UHFFFAOYSA-N,GNWIRYWGLDZKRK,Oc1ccccc1C1NN=C(c2ccccc2)S1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.8482068777084351
GNZNZCXRLQTPNF-UHFFFAOYSA-N,GNZNZCXRLQTPNF,O=C(O)c1c2c(nc3ccccc13)CCCCC2,geom_drugs,True,batch3,0.9232904314994812,0.0305184964090585,0.139847531914711,0.0
GNZYHWLPACASRA-UHFFFAOYSA-N,GNZYHWLPACASRA,O=C(Nc1ccc(F)cc1)c1nsc(Cl)c1Cl,geom_drugs,True,batch3,0.9168045520782472,0.0,0.0,0.4511358141899109
GOARQAIUWMZDRT-UHFFFAOYSA-N,GOARQAIUWMZDRT,Cc1ccc(NC(=O)N2CCc3ccccc32)cc1,geom_drugs,True,batch3,0.9711086750030518,0.0202918164432048,0.042835596948862,0.2922097146511078
GOCLCXMPQLCVCH-UHFFFAOYSA-N,GOCLCXMPQLCVCH,CCC1CCc2c([nH]c3ccccc3c2=O)O1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2373209148645401
GOFCGLXPPQNPNI-UHFFFAOYSA-O,GOFCGLXPPQNPNI,C[NH+]1CCCC(OC(=O)c2cccc(Cl)c2)C1,geom_drugs,True,batch3,1.0,0.0258937329053878,0.0828946381807327,0.8932551145553589
GOGJRFNEEFBJIN-UHFFFAOYSA-N,GOGJRFNEEFBJIN,Cc1ccc(NC(=O)c2ocnc2C)cc1Cl,geom_drugs,True,batch3,0.9070757627487184,0.0,0.0,0.4223752319812774
GOTMKOSCLKVOGG-OAHLLOKOSA-O,GOTMKOSCLKVOGG,C[NH+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1,geom_drugs,True,batch3,0.8973469734191895,0.0017607118934392,0.1194757223129272,0.0
GOVCMCBRRHXKQX-UHFFFAOYSA-N,GOVCMCBRRHXKQX,Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3,geom_drugs,True,batch3,0.86733478307724,0.0242097359150648,0.0479353331029415,0.3383728265762329
GPFZCAXPOCRRIN-UHFFFAOYSA-N,GPFZCAXPOCRRIN,O=C(NCCc1ccccc1)c1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
GPSUPBMZQAGMSS-UHFFFAOYSA-N,GPSUPBMZQAGMSS,O=S(=O)(c1ccccc1)N1CCCc2ccccc21,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.5891297459602356
GPTVDKAAFOCJDF-UHFFFAOYSA-N,GPTVDKAAFOCJDF,C=CCc1ccccc1OCCn1ccnc1,geom_drugs,True,batch3,1.0,0.1588087528944015,0.1934857219457626,0.5581955313682556
GQADUFZVZPUJGA-UHFFFAOYSA-N,GQADUFZVZPUJGA,O=C(Cc1c(F)cccc1Cl)Nc1ccccn1,geom_drugs,True,batch3,0.9318031668663024,0.0,0.0,0.0
GQQDHADMSIWBFT-UHFFFAOYSA-O,GQQDHADMSIWBFT,CC1(C)C2CCC1(C)C([NH2+]c1ccccc1)C2,geom_drugs,True,batch3,1.0,0.0,0.0,0.802709698677063
GQTFVOFULFGXKU-UHFFFAOYSA-N,GQTFVOFULFGXKU,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCO1,geom_drugs,True,batch3,0.7498234510421753,0.0035931570455431,0.0110521139577031,0.9295722842216492
GQZVPBYGGIQINZ-UHFFFAOYSA-N,GQZVPBYGGIQINZ,O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,geom_drugs,True,batch3,0.4944573938846588,9.132946615864055e-06,0.0122359292581677,0.0822675600647926
GRMLSWNXTZJLAQ-UHFFFAOYSA-N,GRMLSWNXTZJLAQ,CC1(C(=O)C2=NNCC2c2ccccc2)CO1,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.4412383139133453
GRPQOZSPLANUIZ-UHFFFAOYSA-N,GRPQOZSPLANUIZ,CCOc1ccccc1C(=O)Nc1nccs1,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.6568872332572937
GSJHEXAWONKCRF-UHFFFAOYSA-O,GSJHEXAWONKCRF,C[NH+]1CCCC(OC(=O)c2ccccc2F)C1,geom_drugs,True,batch3,1.0,0.0264084320515394,0.0834173858165741,0.8994603157043457
GSMVTQDRELNXRQ-UHFFFAOYSA-N,GSMVTQDRELNXRQ,O=C(NCCc1ccc(F)cc1)c1ccco1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.0
GSNFMXQJEVRGBQ-UHFFFAOYSA-N,GSNFMXQJEVRGBQ,c1ccc2cc(CN3CCOCC3)ccc2c1,geom_drugs,True,batch3,1.0,0.1370135247707367,0.140721395611763,0.4804884791374206
GTFIVFQZCAURMT-UHFFFAOYSA-N,GTFIVFQZCAURMT,CC1CN(C(=S)Nc2cccc(F)c2)CC(C)O1,geom_drugs,True,batch3,0.6707769632339478,0.0,0.0,0.3811856210231781
GTPYQFHGQXCNNG-UHFFFAOYSA-N,GTPYQFHGQXCNNG,Cc1cccc(NC(=O)Cc2ccc(F)cc2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
GTRWSTBFARSWCZ-UHFFFAOYSA-N,GTRWSTBFARSWCZ,CSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1,geom_drugs,True,batch3,0.8195165395736694,0.0009839506819844,0.0121368002146482,0.2991272807121277
GUQFXEDFHKDXSV-UHFFFAOYSA-N,GUQFXEDFHKDXSV,O=C(Nc1ccccc1Cl)c1cc[n+]([O-])cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
GUUHSHAWOOMFMF-UHFFFAOYSA-N,GUUHSHAWOOMFMF,S=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.7749395370483398
GUWFMCXVCVJBRN-UHFFFAOYSA-N,GUWFMCXVCVJBRN,Fc1cccc(NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch3,0.6707769632339478,0.0,0.0,0.3695834577083587
GVDKBXHEOHGAOA-UHFFFAOYSA-N,GVDKBXHEOHGAOA,CC(C)C(=O)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch3,0.6501182317733765,0.0,0.0,0.6277516484260559
GVFXUWOGVLCKTC-UHFFFAOYSA-N,GVFXUWOGVLCKTC,CC(C)(C)NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,geom_drugs,True,batch3,1.0,0.0,0.0,0.5359020233154297
GVNIIKWNUMLECX-UHFFFAOYSA-O,GVNIIKWNUMLECX,CN=C1c2cc3c(Br)c(OC)ccc3n2CC[NH+]1C,geom_drugs,True,batch3,0.9224947094917296,0.0086231799796223,0.1335810273885727,0.5353301763534546
GVOCFAINBIGULA-UHFFFAOYSA-N,GVOCFAINBIGULA,Cc1cc(=O)[nH]c(N2CCc3ccccc3C2)n1,geom_drugs,True,batch3,0.9970521926879884,0.0,0.0,0.3474644422531128
GVOXLTHOISSAGB-UHFFFAOYSA-O,GVOXLTHOISSAGB,COc1ccc(C2=CSC3=NCC[NH+]23)cc1F,geom_drugs,True,batch3,1.0,0.0266111642122268,0.116556592285633,0.4533945918083191
GVPIXRLYKVFFMK-UHFFFAOYSA-N,GVPIXRLYKVFFMK,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,geom_drugs,True,batch3,0.8714034557342529,0.0090959267690777,0.1446803957223892,0.4189404845237732
GVTOEZZDHBYAFH-UHFFFAOYSA-N,GVTOEZZDHBYAFH,Cc1nn(C)cc1C(=O)Nc1ccccc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
GVXBHSBKKJRBMS-UHFFFAOYSA-O,GVXBHSBKKJRBMS,COc1ccc2c(c1)c1c3n2CC[NH+](C)C3=NCC1,geom_drugs,True,batch3,0.9192217588424684,0.0012610713019967,0.1493506878614425,0.3571658432483673
GWWFWJHLVMRGQR-UHFFFAOYSA-N,GWWFWJHLVMRGQR,O=C(Nc1ncccc1Cl)c1cccc(F)c1,geom_drugs,True,batch3,0.9548940062522888,0.0,0.0,0.0
GWWLWDURRGNSRS-UHFFFAOYSA-O,GWWLWDURRGNSRS,C[NH+](C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,geom_drugs,True,batch3,0.9014156460762024,0.0534439198672771,0.1167298704385757,0.0
GXYFLPRTLQAZPW-UHFFFAOYSA-N,GXYFLPRTLQAZPW,CC(=O)OCc1cc2cccc(C)c2[nH]c1=O,geom_drugs,True,batch3,0.9192217588424684,0.0210973490029573,0.0437018014490604,0.0
GYEAWEXUZSBOFM-UHFFFAOYSA-N,GYEAWEXUZSBOFM,CCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
GYLAABIXMKDEBS-UHFFFAOYSA-N,GYLAABIXMKDEBS,O=C1CCCC2=C1C(c1cccs1)Nc1ccccc1N2,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.5445892214775085
GYOSMBVCCHJYGS-UHFFFAOYSA-N,GYOSMBVCCHJYGS,Cn1c(C(O)c2ccccc2F)nc(Cl)c1Cl,geom_drugs,True,batch3,0.7704821825027466,0.0,0.0,0.2025727331638336
GYOVQZDXSHTPBS-UHFFFAOYSA-N,GYOVQZDXSHTPBS,O=[N+]([O-])c1cc(Cl)ccc1Nc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6790129542350769
GYTOODLZJOYSOY-UHFFFAOYSA-N,GYTOODLZJOYSOY,O=C1Nc2ccccc2N=C(c2ccccc2)C1Br,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.3801269233226776
GYYGSDATUUQLDS-UHFFFAOYSA-N,GYYGSDATUUQLDS,CC1(C)C2CCC1(C)C1(C2)NC(=O)c2ccccc2O1,geom_drugs,True,batch3,1.0,0.0,0.0,0.612310528755188
GZDZCMJGXHRZEB-UHFFFAOYSA-N,GZDZCMJGXHRZEB,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)C1CC1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.4932703971862793
GZFQZWPGQSJZQQ-UHFFFAOYSA-N,GZFQZWPGQSJZQQ,Cc1nn(-c2ccccc2)c2c1C(O)CC(C)(C)C2,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.5331330895423889
GZLIJWZMVKOSNV-UHFFFAOYSA-N,GZLIJWZMVKOSNV,COc1cc(C(=S)N2CCCC2)cc(Cl)c1O,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.3415785133838653
GZUXSYWANTVMEE-UHFFFAOYSA-N,GZUXSYWANTVMEE,Cc1sc(N)nc1-c1ccc2c(c1)OCCO2,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.2161870598793029
GZVJKFGGXKFNMC-UHFFFAOYSA-N,GZVJKFGGXKFNMC,O=C(Nc1ccccc1-c1ccccc1)C1CCC1,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.0
GZVKNHFSCYEGID-UHFFFAOYSA-N,GZVKNHFSCYEGID,O=S1(=O)CC2SC(=S)N(c3ccccc3)C2C1,geom_drugs,True,batch3,0.5244695544242859,0.0,0.0,0.0
GZXCBDLLTSBMAH-UHFFFAOYSA-N,GZXCBDLLTSBMAH,Cc1ccc(C(=O)Nc2cccnc2Cl)cc1Cl,geom_drugs,True,batch3,0.8333140015602112,0.0,0.0,0.183281734585762
HABUOKHHUUMQPB-UHFFFAOYSA-N,HABUOKHHUUMQPB,CC(=O)NC(c1ccccc1)c1cccnc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.5097959637641907
HASRMKAJHCVHOP-RVDMUPIBSA-N,HASRMKAJHCVHOP,CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0026263818144798
HATMOXGFESVUOV-UHFFFAOYSA-N,HATMOXGFESVUOV,Cn1nc(NC(=O)C(C)(C)C)c2c(F)cccc21,geom_drugs,True,batch3,0.9480178356170654,0.0,0.0,0.0
HAXRUOPYSZWQND-UHFFFAOYSA-N,HAXRUOPYSZWQND,O=S1(=O)C=C(N2CCCCC2)c2ccccc21,geom_drugs,True,batch3,0.949233889579773,0.0,0.0,0.5538341403007507
HBEIWQYSNGCUDK-UHFFFAOYSA-N,HBEIWQYSNGCUDK,Cc1nnc(N2CCCCC2)c2ccccc12,geom_drugs,True,batch3,0.8754721879959106,0.0242361109703779,0.0912633538246154,0.232156291604042
HBGYOKOCPHASLN-UHFFFAOYSA-N,HBGYOKOCPHASLN,CC(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,geom_drugs,True,batch3,1.0,0.0028755490202456,0.0092794280499219,0.9526455998420716
HBKGGRWYRVVBDZ-UHFFFAOYSA-N,HBKGGRWYRVVBDZ,CC(=O)NC(c1ccc(F)cc1)c1cccnc1,geom_drugs,True,batch3,0.8701874017715454,0.0,0.0,0.5083121061325073
HBOONMYJMCXSGD-UHFFFAOYSA-N,HBOONMYJMCXSGD,Cc1ccc(NC(=O)N(C)c2ccccc2)cc1,geom_drugs,True,batch3,1.0,0.0214643366634845,0.0432536602020263,0.0
HBPFWZIEFIBTSQ-UHFFFAOYSA-N,HBPFWZIEFIBTSQ,Cc1cc(F)c(F)c(C(=O)N2CCN(C)CC2)c1Cl,geom_drugs,True,batch3,1.0,0.0008585812174715,0.1383765637874603,0.0210898909717798
HBQNDKWJHWTOSZ-UHFFFAOYSA-N,HBQNDKWJHWTOSZ,c1ccc2c(c1)CSc1ccccc1C2C1=NCCN1,geom_drugs,True,batch3,0.7457547783851624,0.0021905768662691,0.1924311369657516,0.0826685652136802
HBRHHXUHLIMLNW-UHFFFAOYSA-N,HBRHHXUHLIMLNW,O=C(c1[nH]ncc1-c1ccc(Cl)cc1)C1CO1,geom_drugs,True,batch3,1.0,0.0,0.0,0.31020388007164
HCFGXAMFTYDRCI-UHFFFAOYSA-N,HCFGXAMFTYDRCI,CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,geom_drugs,True,batch3,0.4985260963439941,0.0178755596280097,0.0216393303126096,0.6135448813438416
HCHVKRNZKQYAFB-UHFFFAOYSA-N,HCHVKRNZKQYAFB,FC(F)(F)c1ccc(NCc2ccccn2)nc1,geom_drugs,True,batch3,0.9715290665626526,0.0352631025016307,0.0737528875470161,0.0
HCSVDNINDVHMPI-UHFFFAOYSA-N,HCSVDNINDVHMPI,OC1CCN(Cc2cccc3ccccc23)CC1,geom_drugs,True,batch3,1.0,0.0847359597682952,0.1206347420811653,0.97211354970932
HCTYHMHSTZFBDN-UHFFFAOYSA-N,HCTYHMHSTZFBDN,O=C(CCc1ccccc1)Nc1ccncc1,geom_drugs,True,batch3,0.9970521926879884,0.0,0.0,0.8003547787666321
HCXBTPLQOARCNC-UHFFFAOYSA-N,HCXBTPLQOARCNC,O=C(c1ccccc1)N1CCN=C1c1ccccc1,geom_drugs,True,batch3,0.9192217588424684,0.1076378896832466,0.1084663495421409,0.6717385649681091
HCYZIXNJVDKZFQ-UHFFFAOYSA-N,HCYZIXNJVDKZFQ,Fc1ccccc1CNc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch3,0.8961308598518372,0.0,0.0,0.5607302188873291
HDBCLYQJIRLJOB-UHFFFAOYSA-N,HDBCLYQJIRLJOB,CC(=O)C1=C(C)NC(=O)NC1c1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.017602490261197,0.042143166065216,0.649450421333313
HDBMXVSAUJJCCE-UHFFFAOYSA-N,HDBMXVSAUJJCCE,O=c1ccc2c([nH]1)CCCCCCCCCC2,geom_drugs,True,batch3,0.59416264295578,0.0,0.0,0.4267660081386566
HDDPYCLFYGFXOV-LZYBPNLTSA-N,HDDPYCLFYGFXOV,Fc1ccc(N/N=C/c2ccncc2)c(F)c1,geom_drugs,True,batch3,0.991767406463623,0.0,0.0,0.6456792950630188
HDGAYMVNWSXKLI-UHFFFAOYSA-N,HDGAYMVNWSXKLI,CN1C(=O)c2cccc3c(N)ccc(c23)C1=O,geom_drugs,True,batch3,0.2212852239608764,0.0,0.0,0.947737991809845
HDIJQUVQZCXAKF-UHFFFAOYSA-N,HDIJQUVQZCXAKF,COC(=O)C1=C(C)NC(=O)CC1c1ccccc1,geom_drugs,True,batch3,0.598231315612793,0.0313987880945205,0.0460396893322467,0.6827848553657532
HDIOKFQLUKIROG-UHFFFAOYSA-N,HDIOKFQLUKIROG,c1cncc(CN=C2Nc3ccccc3CS2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2296348363161087
HDLJETGGLSFOOE-UHFFFAOYSA-N,HDLJETGGLSFOOE,Cc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4731562733650207
HDPOBIOWQBVXAS-UHFFFAOYSA-N,HDPOBIOWQBVXAS,O=C1c2ccccc2C2(c3ccc(F)cc3)NCCN12,geom_drugs,True,batch3,0.8183004260063171,0.107967585325241,0.1599341779947281,0.5750019550323486
HDVIFJKCLMTOTG-UHFFFAOYSA-N,HDVIFJKCLMTOTG,Cc1nc(C)c(Cc2ccccc2Cl)c(=O)[nH]1,geom_drugs,True,batch3,1.0,0.0,0.0,0.1723320633172989
HDVRBJMKICSMQU-UHFFFAOYSA-N,HDVRBJMKICSMQU,CC1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1(Br)Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.5199117064476013
HELNFKATNUEOER-UHFFFAOYSA-O,HELNFKATNUEOER,Cc1nc([NH+]2CCCCCC2)c2ccccc2n1,geom_drugs,True,batch3,1.0,0.0012730918824672,0.1592533141374588,0.2678658664226532
HENHQTJCDFNZOI-UHFFFAOYSA-N,HENHQTJCDFNZOI,Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,geom_drugs,True,batch3,0.59416264295578,0.0,0.0,0.5891105532646179
HFHAZCYMJMSBOQ-UHFFFAOYSA-N,HFHAZCYMJMSBOQ,COc1ccccc1C1NC(=O)c2ccccc2O1,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.7659810781478882
HFNNVTDQJNQXSX-UHFFFAOYSA-N,HFNNVTDQJNQXSX,O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CCC2,geom_drugs,True,batch3,1.0,0.0177774112671613,0.0432040058076381,0.1395185887813568
HFQWTDLTLXWXHX-HWKANZROSA-N,HFQWTDLTLXWXHX,O=C(/C=C/c1cc(Br)ccc1O)c1ccco1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.0188270304352045
HFRXOUDZIXBXEH-UHFFFAOYSA-N,HFRXOUDZIXBXEH,S=C1NC(c2ccccc2)=CC(c2ccccc2)N1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.0
HFWLAZNWFBCWRS-UHFFFAOYSA-O,HFWLAZNWFBCWRS,Cc1nc2cc([NH3+])ccc2n1C1CCCCC1,geom_drugs,True,batch3,0.8932783007621765,0.1448222547769546,0.1915142089128494,0.3369931578636169
HGAULHVOKRFGLQ-UHFFFAOYSA-N,HGAULHVOKRFGLQ,FC(F)(F)c1cccc(N2Cc3ccccc3C2)c1,geom_drugs,True,batch3,1.0,0.0012226215330883,0.0103724524378776,0.545790433883667
HGBOOZXXUFQBLX-UHFFFAOYSA-N,HGBOOZXXUFQBLX,COc1ccc(NC(=S)c2ccccc2)cc1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.0
HGRJPRALNIGYKS-UHFFFAOYSA-N,HGRJPRALNIGYKS,Cc1ccc2nc3c(c(C(=O)O)c2c1)CCC3,geom_drugs,True,batch3,0.7457547783851624,0.0302202031016349,0.1711460351943969,0.0
HGRYVQBKXLVGFO-UHFFFAOYSA-N,HGRYVQBKXLVGFO,O=C(Cc1ccsc1)Nc1cc(F)ccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0827064588665962
HHDSRGJTDYYOJH-UHFFFAOYSA-N,HHDSRGJTDYYOJH,Cc1nc(Cl)sc1C(=O)Nc1cc(F)cc(F)c1,geom_drugs,True,batch3,0.6955043077468872,0.0,0.0,0.479158490896225
HHSCFCYOSJBGHY-UHFFFAOYSA-N,HHSCFCYOSJBGHY,O=[N+]1C=C(c2ccccc2)N([O-])C2CCCCC21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
HIELOUZGQULWCY-UHFFFAOYSA-N,HIELOUZGQULWCY,Cc1nc2ccccc2c2c1CC(C(C)(Cl)Br)O2,geom_drugs,True,batch3,0.7676295638084412,0.1562547534704208,0.1563582569360733,0.5545815825462341
HIJJHFZJWSOKTP-UHFFFAOYSA-N,HIJJHFZJWSOKTP,Cc1occc1C(=O)Nc1ccccc1C#N,geom_drugs,True,batch3,1.0,0.0,0.0,0.2706682682037353
HINRDSPDQNCUCP-UHFFFAOYSA-O,HINRDSPDQNCUCP,C[n+]1ccccc1/C=C/c1cc(Br)ccc1O,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.7587119340896606
HJIKROTZNFRHDR-UHFFFAOYSA-N,HJIKROTZNFRHDR,O=C(NC1CCSc2ccccc21)c1ccccc1F,geom_drugs,True,batch3,0.9439491033554076,0.0,0.0,0.0
HKPZBGQQBJLINB-UHFFFAOYSA-N,HKPZBGQQBJLINB,O=[n+]1c2c(n([O-])c3cc(Br)ccc31)CCCC2,geom_drugs,True,batch3,0.6233790516853333,0.0500170215964317,0.1633489429950714,0.3263926208019256
HKWBTEQOOYAVSM-UHFFFAOYSA-N,HKWBTEQOOYAVSM,CSc1ccccc1NC(=O)c1ccccc1C,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.3057460784912109
HKZPPLCWYCSMAM-UHFFFAOYSA-N,HKZPPLCWYCSMAM,O=C1CC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3,geom_drugs,True,batch3,0.7721186280250549,0.0115902032703161,0.0281850192695856,0.0
HLELJEIRAGMFMT-UHFFFAOYSA-N,HLELJEIRAGMFMT,S=C(Nc1ccc2c(c1)OCO2)N1CCCC1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.2094989567995071
HLQZUQUNXAWLIS-CLFYSBASSA-N,HLQZUQUNXAWLIS,O=C1CCC/C1=C/Nc1ccc2c(c1)OCO2,geom_drugs,True,batch3,0.86733478307724,0.0247025825083255,0.1624172031879425,0.0
HLSOHEMSDNNTJI-UHFFFAOYSA-O,HLSOHEMSDNNTJI,Clc1ccc2c(c1)C(C1=NCC[NH2+]1)c1ccccc1CS2,geom_drugs,True,batch3,0.7076653242111206,0.0599036253988742,0.1913737654685974,0.5186111927032471
HMDILVCALCFEHG-UHFFFAOYSA-N,HMDILVCALCFEHG,Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,1.0,0.0104875890538096,0.0114337978884577,0.5916614532470703
HMKMXBKNSVBKSA-UHFFFAOYSA-N,HMKMXBKNSVBKSA,Oc1ccc(Cl)cc1C=Nc1ccc(Br)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6795223355293274
HMXHWXUBXOQENS-UHFFFAOYSA-N,HMXHWXUBXOQENS,CC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O,geom_drugs,True,batch3,1.0,0.0087839374318718,0.0289924424141645,0.0
HNBLXGUKCHVXSO-UHFFFAOYSA-N,HNBLXGUKCHVXSO,Cc1cc2c(C)cc(=O)oc2c2c1NCCC2,geom_drugs,True,batch3,0.9670400023460388,0.0231377277523279,0.0466158203780651,0.0
HNKHGSNMOSFCRL-UHFFFAOYSA-N,HNKHGSNMOSFCRL,Cc1ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1,geom_drugs,True,batch3,0.7457547783851624,0.0024862401187419,0.0110751166939735,0.3541657030582428
HOGRKLKPZCHMEE-UHFFFAOYSA-N,HOGRKLKPZCHMEE,Cc1ccsc1C(=O)NCc1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
HOMWNUXPSJQSSU-UHFFFAOYSA-O,HOMWNUXPSJQSSU,CN1CC[NH+](c2ccc3ccccc3n2)CC1,geom_drugs,True,batch3,1.0,0.0985033959150314,0.1373379677534103,0.5409321784973145
HPOJXSNSUDFSCC-UHFFFAOYSA-N,HPOJXSNSUDFSCC,O=c1[nH]c(=O)n(Cc2ccccc2)c2c1CCC2,geom_drugs,True,batch3,1.0,0.018622051924467,0.0441761575639247,0.0
HPPAPDPGFXUTLQ-UHFFFAOYSA-N,HPPAPDPGFXUTLQ,O=C(NCc1ccc(Cl)c(Cl)c1)c1ccco1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.3922228813171386
HQGWKNGAKBPTBX-UHFFFAOYSA-N,HQGWKNGAKBPTBX,COC1(C2=NCCN2)COc2ccccc2O1,geom_drugs,True,batch3,1.0,0.0360855832695961,0.0897757187485694,0.265381395816803
HQVDQPUQHSZDGV-UHFFFAOYSA-N,HQVDQPUQHSZDGV,O=C1N2CCSC2=NC1(Nc1nccs1)C(F)(F)F,geom_drugs,True,batch3,0.845880389213562,0.0055101164616644,0.017438082024455,0.8227390646934509
HRBWIKJSRGDWHM-UHFFFAOYSA-O,HRBWIKJSRGDWHM,CC1CCCC(C)[NH+]1Cc1cn2ccccc2n1,geom_drugs,True,batch3,1.0,0.1176062673330307,0.1176125854253768,0.59432452917099
HRGYUBXMOFMPQO-UHFFFAOYSA-N,HRGYUBXMOFMPQO,Cc1cccnc1NC1OC(=O)c2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0535934120416641,0.1115030348300933,0.0
HRIJKLAHYFFWJZ-HFEXRDJISA-N,HRIJKLAHYFFWJZ,O/N=C1/C(=C\c2ccccc2)N2CCC1CC2,geom_drugs,True,batch3,0.8195165395736694,0.0257456731051206,0.1820266544818878,0.0
HRNPFTQVVAGPTM-UHFFFAOYSA-N,HRNPFTQVVAGPTM,CCc1cccc(C)c1NC(=O)c1ccccc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.2886747121810913
HRNWUCRQFANYOL-UHFFFAOYSA-N,HRNWUCRQFANYOL,CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.3117739260196686
HRSUKZMYFXBXMT-UHFFFAOYSA-N,HRSUKZMYFXBXMT,Nc1nc2c(s1)C(=O)CC(c1ccccc1)C2,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.5868505835533142
HSEHKBPZCDLUHZ-LCYFTJDESA-N,HSEHKBPZCDLUHZ,OC1/C(=C/c2ccc(F)cc2)N2CCC1CC2,geom_drugs,True,batch3,1.0,0.0,0.0,0.3269811868667602
HSMQXQUUMWQMJA-UHFFFAOYSA-N,HSMQXQUUMWQMJA,O=C(Nc1cccc(C(F)(F)F)c1)c1cnccn1,geom_drugs,True,batch3,0.9670400023460388,0.0008235787972807,0.0138936163857579,0.2597615718841553
HSMUKSLNDJOZQG-UHFFFAOYSA-N,HSMUKSLNDJOZQG,Oc1ccc(C2(c3ccccc3F)CCC(F)(F)CC2)cc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.4251126945018768
HSNALWQCACCJOH-UHFFFAOYSA-N,HSNALWQCACCJOH,O=C(Nc1cccc2cccnc12)C1CCCC1,geom_drugs,True,batch3,0.8235852122306824,0.0,0.0,0.7463064193725586
HTFGSFVRDNBLNS-UHFFFAOYSA-N,HTFGSFVRDNBLNS,FC(F)(F)c1cccc(NC2=NCCCS2)c1,geom_drugs,True,batch3,0.94516521692276,0.0035663580056279,0.0136523516848683,0.4381847977638244
HTQWGIHCFPWKAS-UHFFFAOYSA-N,HTQWGIHCFPWKAS,O=C1NCN(c2ccccc2)C12CCNCC2,geom_drugs,True,batch3,0.9970521926879884,0.0154080670326948,0.1527817547321319,0.4159012734889984
HUOYPRBYSLOONM-UHFFFAOYSA-N,HUOYPRBYSLOONM,O=C(CN1CCCC1)Nc1c(Cl)cccc1Cl,geom_drugs,True,batch3,1.0,0.1042181700468063,0.116003006696701,0.4321244955062866
HUPFGZXOMWLGNK-UHFFFAOYSA-N,HUPFGZXOMWLGNK,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,geom_drugs,True,batch3,0.59416264295578,0.0,0.0,0.2227028459310531
HUQUGVIUYLNXEX-UHFFFAOYSA-N,HUQUGVIUYLNXEX,S=C(NCc1cccs1)Nc1cccc(Cl)c1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.6318420767784119
HVCHIVMOEVVSIV-UHFFFAOYSA-N,HVCHIVMOEVVSIV,O=C(Nc1cccnc1)c1c(F)cccc1F,geom_drugs,True,batch3,0.968676507472992,0.0,0.0,0.0
HVIBTYGLRYKBQG-UHFFFAOYSA-N,HVIBTYGLRYKBQG,Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7013792395591736
HVJVKUPYDJBDDN-UHFFFAOYSA-N,HVJVKUPYDJBDDN,O=C(Nc1cccnc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0856803730130195
HVQXVSIVUULKNU-UHFFFAOYSA-N,HVQXVSIVUULKNU,N=c1c2c3c(sc2nc2n1CCC2)CCCC3,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.326140820980072
HVZHTVWSSHHIAX-FRKPEAEDSA-N,HVZHTVWSSHHIAX,O/N=C/c1ccc(-c2ccccc2OC(F)(F)F)o1,geom_drugs,True,batch3,0.6938678622245789,0.0369991511106491,0.0801943093538284,0.0
HWJWXWNMXNICRL-UHFFFAOYSA-N,HWJWXWNMXNICRL,Fc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch3,0.9751774072647096,0.1622579991817474,0.1847448945045471,0.4987435936927795
HWRDQJNLGQTQJH-UHFFFAOYSA-N,HWRDQJNLGQTQJH,CC1=CSC2=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12,geom_drugs,True,batch3,0.9978929162025452,0.007953287102282,0.0201943647116422,0.2024257779121399
HWTNTBXWVUMZBW-UHFFFAOYSA-N,HWTNTBXWVUMZBW,O=S(=O)(Nc1cccnc1)c1cccc(Cl)c1,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.6756983995437622
HXFFNCRBAGIGIB-UHFFFAOYSA-N,HXFFNCRBAGIGIB,CC12CN3CC(C)(CN(C1)C31CCSCC1)C2=O,geom_drugs,True,batch3,0.7757669687271118,0.1218458786606788,0.1298582702875137,0.947886884212494
HXKWBTXSCLJLDU-UHFFFAOYSA-N,HXKWBTXSCLJLDU,O=S(=O)(Nc1cccnc1)c1ccc(F)cc1,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.630932092666626
HYCTVWCVHAOSDW-UHFFFAOYSA-N,HYCTVWCVHAOSDW,O=C1NC2(CCCC2)N=C1c1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.9843847155570984
HYFLJSLTOSMYSX-UHFFFAOYSA-N,HYFLJSLTOSMYSX,Cc1cccc(-n2c(O)c(C)c(=O)[nH]c2=S)c1,geom_drugs,True,batch3,0.520400881767273,0.0,0.0,0.0
HYHFPMWIIOXTBM-JLHYYAGUSA-N,HYHFPMWIIOXTBM,O=C1Nc2ccccc2/C1=C\C(=O)c1ccccc1,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.455292671918869
HYKLHONVNUAKHD-UHFFFAOYSA-N,HYKLHONVNUAKHD,Cc1noc(C(=O)Nc2cccc(Cl)c2)c1Cl,geom_drugs,True,batch3,0.6817218661308289,0.0,0.0,0.266169935464859
HYPYGJKUZKWKQZ-UHFFFAOYSA-N,HYPYGJKUZKWKQZ,CCOC(=O)c1c(C)nc2cc(C)cc(C)n12,geom_drugs,True,batch3,0.8235852122306824,0.0968973785638809,0.1016224473714828,0.3030411303043365
HZTKLYGFXYAAIP-UHFFFAOYSA-O,HZTKLYGFXYAAIP,C[NH+](C)CC1CSCCC1(O)c1ccccc1,geom_drugs,True,batch3,0.8973469734191895,0.0122792031615972,0.1228328198194503,0.5914187431335449
IABOMDLOTCVEFQ-UHFFFAOYSA-N,IABOMDLOTCVEFQ,Cc1cc([N+](=O)[O-])cc2c1NCC1CC=CC21,geom_drugs,True,batch3,1.0,0.0,0.0,0.3793549835681915
IACMCONNVAWCFT-UHFFFAOYSA-O,IACMCONNVAWCFT,CC[NH+]1CCn2c3c(c4cccc(C)c42)CCCC31,geom_drugs,True,batch3,0.94516521692276,0.0439152792096138,0.1260947734117508,0.4508947730064392
IAFHDBSDVMOFOL-UHFFFAOYSA-N,IAFHDBSDVMOFOL,COC(=O)c1c(NC(C)=O)sc2c1CCCC2,geom_drugs,True,batch3,0.6719930768013,0.0204863473773002,0.0474484264850616,0.0
IAMLCAUGORULLB-UHFFFAOYSA-O,IAMLCAUGORULLB,CN1CC[NH+](C2=Cc3ccc(Cl)cc3Sc3ccc(F)cc32)CC1,geom_drugs,True,batch3,0.9289505481719972,0.0009694951004348,0.1450696885585785,0.7620824575424194
IAOCKKZVKNCZPK-UHFFFAOYSA-N,IAOCKKZVKNCZPK,O=C1Cc2ccccc2C(c2ccccc2)N1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.2846057415008545
IAPSPNAQANIXMR-UHFFFAOYSA-N,IAPSPNAQANIXMR,Cc1cc2c(s1)NC(=O)CN=C2c1cccs1,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.0
IAQFPBXPRHVJOS-UHFFFAOYSA-O,IAQFPBXPRHVJOS,C[NH2+]Cc1ccccc1OCc1ccccc1F,geom_drugs,True,batch3,1.0,0.0191354546695947,0.1559933274984359,0.2649296522140503
IASWZMZMNRDQOI-UHFFFAOYSA-N,IASWZMZMNRDQOI,O=C(Nc1ccccc1Cl)N1CCSc2ccccc21,geom_drugs,True,batch3,0.9070757627487184,0.0172516163438558,0.0380445159971714,0.0
IBAYUEXXOZGRRE-UHFFFAOYSA-N,IBAYUEXXOZGRRE,Cc1cccc(NC(=O)c2ccccc2Br)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4016582667827606
ICCBGFWJTALFFU-UVTDQMKNSA-N,ICCBGFWJTALFFU,O=C1N/C(=C\c2ccccc2)c2ccccc21,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.0
ICGXIVBKQSRQSE-UHFFFAOYSA-O,ICGXIVBKQSRQSE,O=C(C[NH+]1CCCC1)N1CCCc2ccccc21,geom_drugs,True,batch3,1.0,0.0626417323946952,0.0798716321587562,0.3693101704120636
ICLSQHWKDXTNRF-UHFFFAOYSA-N,ICLSQHWKDXTNRF,O=C(NC1=NCCS1)c1sc2ccccc2c1Cl,geom_drugs,True,batch3,0.8811323046684265,0.0,0.0,0.2019044905900955
ICRXRMSBNBVACL-UHFFFAOYSA-N,ICRXRMSBNBVACL,O=C1CCCC(O)=C1C1NCCc2ccccc21,geom_drugs,True,batch3,0.9711086750030518,0.047458529472351,0.137356698513031,0.0
ICSANEMYDKEUAB-UHFFFAOYSA-N,ICSANEMYDKEUAB,O=C(Nc1nc(=S)ss1)c1c(F)cccc1F,geom_drugs,True,batch3,0.8430278301239014,0.0,0.0,0.0
ICTARJCLYMROAP-UHFFFAOYSA-N,ICTARJCLYMROAP,FC(F)(F)C12CC(c3ccccc3)=NCCN1CCN2,geom_drugs,True,batch3,0.8195165395736694,0.0029161672573536,0.0114882355555891,0.5469337701797485
ICTXHFFSOAJUMG-SLHNCBLASA-N,ICTXHFFSOAJUMG,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,geom_drugs,True,batch3,1.0,0.0,0.0,0.6780900359153748
ICVCJRXWYDUPFT-UHFFFAOYSA-O,ICVCJRXWYDUPFT,C[NH+](C)CC1c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,0.7020052075386047,0.0546505041420459,0.1301906704902649,0.2298667430877685
ICVSMZGTNJTHIS-UHFFFAOYSA-N,ICVSMZGTNJTHIS,Cc1ccc(NC(=O)c2ccc(Cl)nc2)cc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.1930355131626129
ICWJYZJWXBCHKL-VIZOYTHASA-N,ICWJYZJWXBCHKL,COC(=O)N/N=C(\C)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.9715290665626526,0.0251219198107719,0.0287209674715995,0.3804043233394623
IDFUIUBXUVJXME-UHFFFAOYSA-N,IDFUIUBXUVJXME,O=C(Nc1ccc(F)cc1)C1CC2CCC1C2,geom_drugs,True,batch3,1.0,0.0,0.0,0.2832383215427398
IDJQEYJDKDAWDT-UHFFFAOYSA-N,IDJQEYJDKDAWDT,CC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F,geom_drugs,True,batch3,0.7757669687271118,0.0021780307870358,0.0078395679593086,0.3730961978435516
IDLOUIFRZCNRBQ-UHFFFAOYSA-N,IDLOUIFRZCNRBQ,Cc1ccc2[nH]c(C(=O)N3CCCCC3)cc2c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4123045802116394
IDXDZLUJUXGKJZ-UHFFFAOYSA-N,IDXDZLUJUXGKJZ,O=C(CCl)Nc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6496137380599976
IEFPMGGLOAFVMU-UHFFFAOYSA-N,IEFPMGGLOAFVMU,NC(=O)c1ccccc1C#Cc1ccccc1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.1317210495471954
IFBQTHVUDONCPV-UHFFFAOYSA-N,IFBQTHVUDONCPV,S=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch3,0.8333140015602112,0.0,0.0,0.5929251909255981
IFKFBPCLCKZMAE-UHFFFAOYSA-N,IFKFBPCLCKZMAE,Cc1ccc(C)c(C(=O)Nc2ccncc2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
IFLBOZZHJPAFBK-UHFFFAOYSA-N,IFLBOZZHJPAFBK,NC(=S)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.5622032880783081
IFMMOXAOOLIMIV-UHFFFAOYSA-N,IFMMOXAOOLIMIV,O=C1Nc2ccccc2C1(O)Cc1ccncc1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.2412473857402801
IFSOGJDSAMELNI-UHFFFAOYSA-N,IFSOGJDSAMELNI,CN(C)c1ccc(C(=S)N2CCCCC2)cc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.4276546537876129
IGBLKXMOCQGDCA-UHFFFAOYSA-N,IGBLKXMOCQGDCA,COc1ccc2nc(C)c3c(c2c1)OC(C)C3,geom_drugs,True,batch3,0.9670400023460388,0.1078637540340423,0.1556960940361023,0.344891220331192
IGEJYBPVYQUUID-UHFFFAOYSA-N,IGEJYBPVYQUUID,CC(=O)NN1CCc2cc3ccc(C)cc3nc21,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.6872363090515137
IGFOZSKLXZPYAD-UHFFFAOYSA-N,IGFOZSKLXZPYAD,Cc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1,geom_drugs,True,batch3,1.0,0.0457494631409645,0.1245696768164634,0.2806110382080078
IGFWEBUXOXYFGC-UHFFFAOYSA-N,IGFWEBUXOXYFGC,Cc1cc(C(=O)Nc2ccccc2)oc(=O)c1,geom_drugs,True,batch3,0.9192217588424684,0.0053658178076148,0.0477078817784786,0.1990604549646377
IGPVOZRRFGYTIH-UHFFFAOYSA-N,IGPVOZRRFGYTIH,Cc1c(Cl)cccc1NC(=O)c1cccnc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.0
IIBSHMFXVWTQSJ-UHFFFAOYSA-N,IIBSHMFXVWTQSJ,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1,geom_drugs,True,batch3,0.9151530861854552,0.0,0.0,0.3176569044589996
IIDFDMWMVQNIJV-UHFFFAOYSA-N,IIDFDMWMVQNIJV,Oc1ccc(Br)cc1C1Nc2ccccc2S1,geom_drugs,True,batch3,1.0,0.0,0.0,0.532953143119812
IIMPKJYPPAWWBS-UHFFFAOYSA-N,IIMPKJYPPAWWBS,Cc1c(-c2cccs2)[n+](=O)c2c(n1[O-])CCCC2,geom_drugs,True,batch3,0.6501182317733765,0.0034499368630349,0.0980074256658554,0.0314572267234325
IISBACLAFKSPIT-UHFFFAOYSA-N,IISBACLAFKSPIT,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.9482117295265198
IIZQEBGAUNPCLC-UHFFFAOYSA-N,IIZQEBGAUNPCLC,CC1=CC(C)(C)NC(=S)N1c1ccc(C)c(C)c1,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.2229789495468139
IJCFULIVLUMOFR-UHFFFAOYSA-N,IJCFULIVLUMOFR,CN1CCN(C(=O)N2c3ccccc3CCc3ccccc32)CC1,geom_drugs,True,batch3,0.8754721879959106,0.0375087894499301,0.0793017148971557,0.5994178652763367
IJMROTSXJSMTPW-UHFFFAOYSA-N,IJMROTSXJSMTPW,Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,geom_drugs,True,batch3,1.0,0.0,0.0,0.698380708694458
IJMUONPEFZBARK-UHFFFAOYSA-N,IJMUONPEFZBARK,Cc1ccsc1C1NC(=O)c2ccccc2N1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.0
IJPYWKZIRIFQGO-UHFFFAOYSA-O,IJPYWKZIRIFQGO,CN1CC[NH+](C2=Cc3ccccc3Sc3cc(F)c(Cl)cc32)CC1,geom_drugs,True,batch3,0.86733478307724,3.388604454812594e-05,0.1443314552307129,0.1467192769050598
IKDYBHFQQDWWKB-UHFFFAOYSA-N,IKDYBHFQQDWWKB,Cc1cccnc1NC(=O)Nc1ccccc1,geom_drugs,True,batch3,0.8454599976539612,0.0194492395967245,0.0429270565509796,0.0
ILBVCQYULNCSBS-UHFFFAOYSA-O,ILBVCQYULNCSBS,Fc1ccc(CN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,0.7226638793945312,0.0217502750456333,0.0499308295547962,0.4941650927066803
ILKPZCKFWLTEBQ-UHFFFAOYSA-O,ILKPZCKFWLTEBQ,OC1(c2cccc(C(F)(F)F)c2)CC[NH2+]CC1,geom_drugs,True,batch3,1.0,0.0289827678352594,0.094204843044281,0.0
ILQVFUKWRUSVKV-UHFFFAOYSA-N,ILQVFUKWRUSVKV,COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1Cl,geom_drugs,True,batch3,0.7457547783851624,0.0210340283811092,0.046210404485464,0.0
IMCMGOVWBGZPAE-UHFFFAOYSA-N,IMCMGOVWBGZPAE,COc1ccc(-c2nc3n(c2C)CCC3)cc1,geom_drugs,True,batch3,0.94516521692276,0.1739318221807479,0.1887377500534057,0.5779839754104614
IMCTTYPKPVYSTH-UHFFFAOYSA-N,IMCTTYPKPVYSTH,O=C(C#Cc1ccccc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,0.7935730814933777,0.0301879048347473,0.0471804291009902,0.3918284475803375
IMDTYSFILNDLKF-UHFFFAOYSA-N,IMDTYSFILNDLKF,CCC1(C)COC2(OC1)C(=O)Nc1ccccc12,geom_drugs,True,batch3,1.0,0.0,0.0,0.5002506375312805
IMFYAZJNDOZIFV-UHFFFAOYSA-N,IMFYAZJNDOZIFV,CNC(=O)N(c1ccccc1)c1ccccc1,geom_drugs,True,batch3,0.6460495591163635,0.0181196071207523,0.0427335798740386,0.48592010140419
IMIWWBWMGMXCJY-UHFFFAOYSA-N,IMIWWBWMGMXCJY,CCc1ccc(N2Cc3ccccc3C2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2471962422132492
IMWHGHMJKDTCCP-UHFFFAOYSA-N,IMWHGHMJKDTCCP,CCCc1cc(=O)c2c(O)ccc(OC)c2o1,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.4286452233791351
IMXXOYYVMXAIQF-UHFFFAOYSA-N,IMXXOYYVMXAIQF,Fc1ccc(NC(=S)Nc2ccccc2Cl)cc1,geom_drugs,True,batch3,0.9070757627487184,0.0,0.0,0.0
INABJDDLWNMADL-UHFFFAOYSA-N,INABJDDLWNMADL,c1cc2c3c(cccc3c1)C(N1CCCCC1)=N2,geom_drugs,True,batch3,1.0,0.1365882605314254,0.1626884639263153,0.4998869001865387
INAORFVMALIINL-UHFFFAOYSA-O,INAORFVMALIINL,O=C(C[NH+]1CCc2ccccc2C1)c1cccs1,geom_drugs,True,batch3,0.9711086750030518,0.1272364258766174,0.1338777840137481,0.6813125610351562
INFPUWJMMVGEEY-UHFFFAOYSA-O,INFPUWJMMVGEEY,Cc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,0.8235852122306824,0.0183881018310785,0.0494610741734504,0.4697981476783752
INILPAGOLCXMPO-UHFFFAOYSA-N,INILPAGOLCXMPO,Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C,geom_drugs,True,batch3,0.5244695544242859,0.0,0.0,0.0
INJSSNDZECXNSY-UHFFFAOYSA-N,INJSSNDZECXNSY,O=C(c1ccc(=O)[nH]c1)N1CCCc2ccccc21,geom_drugs,True,batch3,0.4466391503810882,0.0,0.0,0.6766535043716431
INQGOEXXFRCTEG-UHFFFAOYSA-N,INQGOEXXFRCTEG,Oc1ccc(CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch3,1.0,0.1494424641132354,0.1507946252822876,0.586735725402832
INQNGSMMHYFCSF-UHFFFAOYSA-N,INQNGSMMHYFCSF,Nc1c2c(nc3sc4c(c13)CCCC4)CCCCC2,geom_drugs,True,batch3,1.0,0.157723918557167,0.1621028184890747,0.6028137803077698
INTFXNLMNVSVFC-UHFFFAOYSA-N,INTFXNLMNVSVFC,O=C(O)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12,geom_drugs,True,batch3,0.3988208770751953,2.040066101471893e-05,0.0092456946149468,0.185744509100914
IOASTLCWNWRUDM-UHFFFAOYSA-N,IOASTLCWNWRUDM,O=C(Nc1nccs1)c1ncc(Cl)c(Cl)c1Cl,geom_drugs,True,batch3,0.8649176359176636,0.0,0.0,0.4341485798358917
IOCMCZNZGLYDMF-UHFFFAOYSA-N,IOCMCZNZGLYDMF,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1,geom_drugs,True,batch3,1.0,0.0044388868845999,0.0113951591774821,0.2294681370258331
IOFPIPAAYHPSKO-UHFFFAOYSA-N,IOFPIPAAYHPSKO,Cc1ccc(N2C(=O)c3ccccc3C2O)nc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
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IXRKDGGGFFCRIR-UHFFFAOYSA-N,IXRKDGGGFFCRIR,COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.6174773573875427
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JAQUASYNZVUNQP-PVAVHDDUSA-O,Dextrorphan (protonated),C[NH+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,labeled,True,batch0|batch3,0.7457547783851624,0.0116230593994259,0.1189464256167411,0.5004063844680786
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JCOFODPHNTXYLA-UHFFFAOYSA-O,JCOFODPHNTXYLA,C=C1[NH+]2CCC(CC2)C1(O)c1ccc(C)c(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JCTYWRARKVGOBK-UHFFFAOYSA-N,JCTYWRARKVGOBK,CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3,geom_drugs,True,batch3,0.8932783007621765,0.0318553857505321,0.1399172991514206,0.5173383355140686
JDCUIAOIIBYHRD-UHFFFAOYSA-N,JDCUIAOIIBYHRD,CC(C)(C)c1cn(-c2ccc(F)cc2)c(=S)[nH]1,geom_drugs,True,batch3,0.7704821825027466,0.0,0.0,0.2739479541778564
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JECYSDNNXSKYNP-UHFFFAOYSA-N,JECYSDNNXSKYNP,NNC(=O)c1ccc(-c2ccccc2F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6119539737701416
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JELKXMQISFGPPJ-OAHLLOKOSA-N,JELKXMQISFGPPJ,Cc1ccc2c(c1)C(C)(C)[C@]1(C)NC(=O)CCN21,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.3412531018257141
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JFPBVSLZJMJFDL-UHFFFAOYSA-N,JFPBVSLZJMJFDL,O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1,geom_drugs,True,batch3,1.0,0.0279441513121128,0.04647783562541,0.4168700575828552
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JFXGOELTARHIOR-UHFFFAOYSA-N,JFXGOELTARHIOR,Cc1cc(N2CCCC2)nc2c(C)cccc12,geom_drugs,True,batch3,0.7498234510421753,0.1032250598073005,0.1033332049846649,0.6576460599899292
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JGUYKFAXAUSUIW-UHFFFAOYSA-N,JGUYKFAXAUSUIW,O=C(NNc1cc(Cl)ccc1Cl)c1cccs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JGVPOYPATDMBCN-FNORWQNLSA-N,JGVPOYPATDMBCN,Cc1ccsc1/C=C1\C(=O)NC(=S)N(C)C1=O,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.6585739850997925
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JHHHPNFVBMNTMI-UHFFFAOYSA-N,JHHHPNFVBMNTMI,Cn1ncc(Br)c1C(=O)Nc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch3,0.818720817565918,0.0,0.0,0.5200088620185852
JHLURTREAGIFPK-UHFFFAOYSA-N,JHLURTREAGIFPK,CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JHZJVEYUYCRPGZ-UHFFFAOYSA-N,JHZJVEYUYCRPGZ,S=C(c1c[nH]c2ccc(Br)cc12)N1CCOCC1,geom_drugs,True,batch3,0.8446642756462097,0.0,0.0,0.0
JIHFZNKNXNIZDG-UHFFFAOYSA-N,JIHFZNKNXNIZDG,CCC(=O)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch3,0.7964256405830383,0.0171970278024673,0.0898724347352981,0.2553237080574035
JIHOMPVYRSEHKW-UHFFFAOYSA-N,JIHOMPVYRSEHKW,CC(=O)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4868151247501373
JITBOTGCIMNEBT-UHFFFAOYSA-N,JITBOTGCIMNEBT,Cc1cccc(C)c1NC(=O)c1cccnc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.0
JIXJERAZNZMBBM-QFHQRVFTSA-N,JIXJERAZNZMBBM,C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6417056918144226
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JJNVMGDCVZIKFY-UHFFFAOYSA-N,JJNVMGDCVZIKFY,Cc1cc(NC(=O)c2ccccc2)nc(C)n1,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.7305084466934204
JJTBQQQQMUTHSW-UHFFFAOYSA-N,JJTBQQQQMUTHSW,CC(=O)CCc1c(C)[nH]c2ccccc2c1=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JKBPRYXDGDYOBE-UHFFFAOYSA-N,JKBPRYXDGDYOBE,Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1C,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.3779928684234619
JKNWQOVKXNLFRB-UHFFFAOYSA-N,JKNWQOVKXNLFRB,Cc1ccc(C)n1-c1ccccc1N1CCCCC1,geom_drugs,True,batch3,0.8754721879959106,0.0,0.0,0.3963026106357574
JKOXZCJQDBFWJU-UHFFFAOYSA-N,JKOXZCJQDBFWJU,COc1ccc(NC(=O)C(F)(F)F)cc1OC,geom_drugs,True,batch3,0.8973469734191895,0.0146262161433696,0.0265864077955484,0.4446743130683899
JKRIMACKJUDJRN-UHFFFAOYSA-N,JKRIMACKJUDJRN,Cc1ccc(C)c(Oc2cc(F)nc(N)n2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7245488166809082
JKVBCGMHGCGHPC-UHFFFAOYSA-N,JKVBCGMHGCGHPC,COC(=O)C1=C(O)CSC1=Nc1ccccc1,geom_drugs,True,batch3,0.86733478307724,0.0158223882317543,0.0461244359612464,0.4334546327590942
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JLMNJLNAWWYITD-UHFFFAOYSA-N,JLMNJLNAWWYITD,Fc1ccc(NC(=S)Nc2cccnc2)c(Cl)c1,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.1364190429449081
JLMVDMHMPPBSHX-UHFFFAOYSA-N,JLMVDMHMPPBSHX,O=c1[nH]oc(O)c1-c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,0.8292453289031982,0.0149617167189717,0.0274662040174007,0.790779709815979
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JMBDVVUBXKXCIU-UHFFFAOYSA-N,JMBDVVUBXKXCIU,Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.1193655133247375
JMCGQYHZSJTRRI-UHFFFAOYSA-N,JMCGQYHZSJTRRI,CCC1CCCCN1C(=S)NC1CCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6547858119010925
JMMWMCXMSYXCNN-UHFFFAOYSA-N,JMMWMCXMSYXCNN,Cc1ccccc1NC(=S)Nc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5523931980133057
JNAPKHCJMMOKFR-UHFFFAOYSA-N,JNAPKHCJMMOKFR,Cc1cccc(NC(=S)N2CCOCC2)c1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.3004538118839264
JNBWZCZSUIQPAC-UHFFFAOYSA-N,JNBWZCZSUIQPAC,O=C(CCn1cccc1)Nc1ccccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JNDPIEGIPHUOOL-UHFFFAOYSA-N,JNDPIEGIPHUOOL,Cc1cccnc1NC(=S)Nc1ccc(F)cc1F,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.0
JNFWHHDYBSBYJJ-UHFFFAOYSA-N,JNFWHHDYBSBYJJ,O=C(Nc1nc2c(s1)CCCC2)c1cccs1,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.2434993386268615
JNFXTLWRRQGODW-UHFFFAOYSA-N,JNFXTLWRRQGODW,O=C(NCc1cccnc1)c1ccccc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.815833330154419
JNHAKFROIIHHHS-UHFFFAOYSA-N,JNHAKFROIIHHHS,CC1=NN(C(=O)c2csc(C)c2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch3,1.0,0.0043659717775881,0.0068704490549862,0.3587123453617096
JNZJPCRGQNFNFC-UHFFFAOYSA-N,JNZJPCRGQNFNFC,COc1ccc2c3c(cccc13)C(=O)N(O)C2=O,geom_drugs,True,batch3,0.468513935804367,0.0,0.0,0.2912395000457763
JODKEDWWXCDCKD-UHFFFAOYSA-N,JODKEDWWXCDCKD,Cc1cc(C)c(C#N)c(Nc2ccccc2)n1,geom_drugs,True,batch3,0.9410965442657472,0.0,0.0,0.5897074341773987
JOHGASNAHWBVBS-UHFFFAOYSA-N,JOHGASNAHWBVBS,COc1ccccc1C(=O)Nc1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2947365939617157
JOHLXSYQNOBEBL-WQLSENKSSA-N,JOHLXSYQNOBEBL,CNC(=O)/C=C1\NC(C)(C)Cc2ccccc21,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.1962710618972778
JOMCYQADESGDAR-UHFFFAOYSA-N,JOMCYQADESGDAR,CC1CCCCN1C(=O)Nc1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0430958345532417,0.043214812874794,0.4237629175186157
JOMUDFDCKLDKIW-UHFFFAOYSA-N,JOMUDFDCKLDKIW,COc1ccc(OC)c2c1CC(C)(C)NC2=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.5968047380447388
JOPZGFLVJQSJLC-UHFFFAOYSA-N,JOPZGFLVJQSJLC,CC1(C)COC2(OC1)C(=O)Nc1ccccc12,geom_drugs,True,batch3,1.0,0.0,0.0,0.3090506792068481
JOSZBXZBTFMEPS-UHFFFAOYSA-N,JOSZBXZBTFMEPS,OC1C2CN3CN(C2)CC1(c1ccccc1)C3,geom_drugs,True,batch3,1.0,0.131184846162796,0.1503281742334365,0.0
JOVRIPGYHSRFFR-UHFFFAOYSA-N,JOVRIPGYHSRFFR,Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,0.2212852239608764,0.0,0.0,0.6623568534851074
JPABUXDNLBKOTH-UHFFFAOYSA-N,JPABUXDNLBKOTH,CC12CCC3(CO)COC(c4ccccc4O1)C2C3,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JPHOMPNOKNRQQR-UHFFFAOYSA-N,JPHOMPNOKNRQQR,FC(F)(F)c1nnc(Nc2ccc(Cl)cc2)s1,geom_drugs,True,batch3,0.6942881941795349,0.0092943022027611,0.0121015785261988,0.544488787651062
JPLCKIPJEBAINY-HJWRWDBZSA-N,JPLCKIPJEBAINY,CN1C(=O)/C(=C2\SC(N)=NC2=O)c2ccccc21,geom_drugs,True,batch3,0.5900939702987671,0.0,0.0,0.5062572360038757
JPZZUSOFXUSHBG-UHFFFAOYSA-O,JPZZUSOFXUSHBG,Cc1cc2c([NH2+]C3CCCCC3)ncnc2s1,geom_drugs,True,batch3,0.949233889579773,0.0,0.0,0.0
JQFOFZSXPBHNSU-UHFFFAOYSA-N,JQFOFZSXPBHNSU,CC1CCCCN1C(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch3,1.0,0.0190063565969467,0.0434176996350288,0.7975813150405884
JQUASIYTBVCUPH-UHFFFAOYSA-N,JQUASIYTBVCUPH,COc1ccc(Br)cc1CN1CCCCCC1,geom_drugs,True,batch3,1.0,0.0698111355304718,0.1528446525335312,0.0
JQUGQXGGDXGFKW-UHFFFAOYSA-N,JQUGQXGGDXGFKW,O=C1CC(c2cccc(Br)c2)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,1.0,0.0,0.0,0.4161848425865173
JRBMSLQIKQUXAL-UHFFFAOYSA-N,JRBMSLQIKQUXAL,CC(C)CC1(C)N=C(c2ccccc2)C(=S)N1,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.2922004759311676
JRKWEDQGUNBTEE-RMKNXTFCSA-N,JRKWEDQGUNBTEE,COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,geom_drugs,True,batch3,0.7935730814933777,0.0129814948886632,0.0460192337632179,0.8478171825408936
JSFGBENFHPGYFF-UHFFFAOYSA-N,JSFGBENFHPGYFF,CC(C)NC(=O)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.7734284996986389
JSIPAJVRNIRAKZ-UHFFFAOYSA-N,JSIPAJVRNIRAKZ,O=C1CCCc2nc3c(cc21)C(O)Oc1ccccc1-3,geom_drugs,True,batch3,1.0,0.0,0.0,0.2133145332336425
JSNNVBLCQRJOQF-UHFFFAOYSA-N,JSNNVBLCQRJOQF,Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.7171406149864197
JTHFSVJYLTYUDH-UHFFFAOYSA-N,JTHFSVJYLTYUDH,CC(=O)Nc1nc2cc3c(cc2s1)OCCO3,geom_drugs,True,batch3,0.6679243445396423,0.0,0.0,0.7037798762321472
JTIMILPRKMFOMI-UHFFFAOYSA-N,JTIMILPRKMFOMI,Nc1cc(C(F)(F)F)ccc1Nc1ccccc1,geom_drugs,True,batch3,0.9670400023460388,0.0020824684761464,0.011342316865921,0.5616862177848816
JTKHWKDNWKBRHI-UHFFFAOYSA-N,JTKHWKDNWKBRHI,CC1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O,geom_drugs,True,batch3,0.949233889579773,0.0473998300731182,0.1390204578638076,0.976329743862152
JTNAWMBIIDYPGB-UHFFFAOYSA-N,JTNAWMBIIDYPGB,FC(F)C(F)(F)C1=CC(c2cccs2)=NCCN1,geom_drugs,True,batch3,0.7198113203048706,0.0001574362395331,0.0087356092408299,0.1404959410429
JTWBZEVIQUKEPD-UHFFFAOYSA-N,JTWBZEVIQUKEPD,c1cc2c(cc1NC1CCCCCC1)OCO2,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JTYKITZXNYVOSY-UHFFFAOYSA-N,JTYKITZXNYVOSY,COc1ccccc1NC(=O)c1cccnc1,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.2859251797199249
JUARKVTXVVJVFV-UHFFFAOYSA-N,JUARKVTXVVJVFV,O=C1OC(Nc2ccc(Cl)cn2)c2ccccc21,geom_drugs,True,batch3,0.8073705434799194,0.0172682125121355,0.0481063276529312,0.6062699556350708
JURKNVYFZMSNLP-UHFFFAOYSA-O,JURKNVYFZMSNLP,C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch3,0.8195165395736694,3.390412302906043e-06,0.1370347142219543,0.0
JVUSGBZYLIGXOD-UHFFFAOYSA-N,JVUSGBZYLIGXOD,Cc1cc(C)c(C#N)c(Nc2ccccc2C)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3281852602958679
JWBOIMRXGHLCPP-UHFFFAOYSA-N,JWBOIMRXGHLCPP,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,geom_drugs,True,batch3,0.93301922082901,0.0,0.0,0.3931896388530731
JWBOIMRXGHLCPP-ZDUSSCGKSA-N,JWBOIMRXGHLCPP,Clc1ccc([C@@H](c2ccccc2Cl)C(Cl)Cl)cc1,geom_drugs,True,batch3,0.93301922082901,0.0,0.0,0.4389739334583282
JWGBOHJGWOPYCL-UHFFFAOYSA-N,JWGBOHJGWOPYCL,CC(=O)c1ccc2c(c1)Nc1ccccc1S2,geom_drugs,True,batch3,1.0,0.0,0.0,0.2863580286502838
JWIPXTDDDCERBN-OMCISZLKSA-N,JWIPXTDDDCERBN,Clc1cncc(Cl)c1N/N=C/c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5143724679946899
JWJMSIJEVAGKGU-UHFFFAOYSA-N,JWJMSIJEVAGKGU,O=S(=O)(NC1CCCC1)c1cc(F)ccc1F,geom_drugs,True,batch3,0.6022999882698059,0.0,0.0,0.7522140145301819
JWMOMMYQYRFNNJ-UHFFFAOYSA-N,JWMOMMYQYRFNNJ,Cc1cccc(-n2ccc(=O)c(C(=O)O)n2)c1,geom_drugs,True,batch3,0.8714034557342529,0.0087639298290014,0.0462993942201137,0.5013794898986816
JWMZORXHJLUUGO-UHFFFAOYSA-N,JWMZORXHJLUUGO,Cc1cc(C)cc(C(=O)Nc2cccnc2Cl)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3892057538032532
JXBPEWAUFRWNFW-UHFFFAOYSA-N,JXBPEWAUFRWNFW,Cc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.4031785130500793
JXTILESGIJLMOW-UHFFFAOYSA-O,JXTILESGIJLMOW,COc1ccc(Br)cc1C[NH2+]c1ccccc1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.8853857517242432
JYIJIIVLEOETIQ-RFPFOJJUSA-N,JYIJIIVLEOETIQ,O=C1CCCC2C3CC(CN12)[C@@H]1CCCCN1C3,geom_drugs,True,batch3,1.0,0.0845119208097457,0.0845119804143905,0.6754559278488159
JYIJIIVLEOETIQ-UHFFFAOYSA-N,JYIJIIVLEOETIQ,O=C1CCCC2C3CC(CN12)C1CCCCN1C3,geom_drugs,True,batch3,1.0,0.0845119208097457,0.0845119804143905,0.6754559278488159
JYJLUJUISXAZAF-UHFFFAOYSA-N,JYJLUJUISXAZAF,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.9097611904144288
JZJHUZQCPBHTKN-UHFFFAOYSA-N,JZJHUZQCPBHTKN,Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)[nH]n2)c1,geom_drugs,True,batch3,0.7968460321426392,0.0031639619264751,0.0102692153304815,0.2048528045415878
JZOYDXWLXDMGKM-UHFFFAOYSA-N,JZOYDXWLXDMGKM,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,geom_drugs,True,batch3,0.8235852122306824,0.0,0.0,0.0
JZPATMFUZQXJQT-ZSOIEALJSA-N,JZPATMFUZQXJQT,Cc1ccccc1/C=C1\C(=O)Nc2ccc(F)cc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JZTSSARUQNMEMO-UHFFFAOYSA-N,JZTSSARUQNMEMO,CCc1ccccc1NC(=O)c1ccoc1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
JZYVLTMFWUXSIH-UHFFFAOYSA-N,JZYVLTMFWUXSIH,Fc1ccc(-c2cc(C(F)(F)C(F)F)[nH]n2)cc1,geom_drugs,True,batch3,0.8442438840866089,0.0001141314423875,0.0104515217244625,0.0001984615810215
KAHPXJATFMUEEE-UHFFFAOYSA-O,KAHPXJATFMUEEE,C[NH+]1CCc2nc3ccc(Cl)cc3c(-c3ccccc3Cl)c2C1,geom_drugs,True,batch3,0.7554835677146912,6.853001104900613e-05,0.1426197439432144,0.1682951152324676
KAZSTFFSCROELQ-UHFFFAOYSA-N,KAZSTFFSCROELQ,c1cc2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2cn1,geom_drugs,True,batch3,1.0,8.233843982452527e-05,0.1745565086603164,0.2048092186450958
KBAFYBYYCFHCON-UHFFFAOYSA-N,KBAFYBYYCFHCON,O=C1C2CCCN2C(c2cccs2)N1c1ccccn1,geom_drugs,True,batch3,0.7457547783851624,0.0032180738635361,0.1431532055139541,0.1820838153362274
KBAIZDIRTZZBAQ-UHFFFAOYSA-N,KBAIZDIRTZZBAQ,CC1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1,geom_drugs,True,batch3,0.9192217588424684,0.0051065352745354,0.0122212152928113,0.7025362849235535
KBAOXKUYIGCMEM-UHFFFAOYSA-N,KBAOXKUYIGCMEM,CN1CCC(O)(c2ccccc2)C2CCCC21,geom_drugs,True,batch3,1.0,0.0459333099424839,0.1294298619031906,0.2852462232112884
KBDDCRNUQDKWIA-UHFFFAOYSA-N,KBDDCRNUQDKWIA,O=C(Nc1ncn[nH]1)c1c(Cl)ccc(Cl)c1Cl,geom_drugs,True,batch3,0.5560731887817383,0.0,0.0,0.5432509779930115
KBFILAATQFEGDQ-UHFFFAOYSA-N,KBFILAATQFEGDQ,O=C(Nc1ccc(Cl)cn1)c1cccc(F)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0931181162595748
KBPXLYZDSBBMMW-UHFFFAOYSA-N,KBPXLYZDSBBMMW,O=C(Cc1cccs1)NCc1ccccc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KBRGXJKXOFPNJO-UHFFFAOYSA-N,KBRGXJKXOFPNJO,CC1=C(c2ccc(C)cc2)[N+](=O)C(C)(C)N1[O-],geom_drugs,True,batch3,1.0,0.0042966506443917,0.008613271638751,0.0
KBSMSLABXMGEDK-UHFFFAOYSA-N,KBSMSLABXMGEDK,COc1ccc(Nc2c(C)cccc2C)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7032414674758911
KCBDEZMRMNIUSG-UHFFFAOYSA-N,KCBDEZMRMNIUSG,Cc1ccc(Cl)c2sc(NC(=O)C3CC3)nc12,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.5726049542427063
KCCKFLAAEZFOPE-UHFFFAOYSA-N,KCCKFLAAEZFOPE,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N,geom_drugs,True,batch3,0.6460495591163635,0.002651339629665,0.0120829641819,0.4884411692619324
KCLUBMVVJCKVBS-UHFFFAOYSA-N,KCLUBMVVJCKVBS,CCN1CCn2c3c(c4cc(C)ccc42)CCCC31,geom_drugs,True,batch3,0.8195165395736694,0.0106190685182809,0.1303225457668304,0.7753065824508667
KCOGAKJXPQIORJ-UHFFFAOYSA-N,KCOGAKJXPQIORJ,Nc1ccccc1SCc1c(Cl)cccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.1477883905172348
KCRXPALLWDDZMP-UHFFFAOYSA-N,KCRXPALLWDDZMP,Cc1cccc(NC(=S)N2CCCCCC2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5652496218681335
KCWJDWZENDHVPT-UHFFFAOYSA-N,KCWJDWZENDHVPT,O=C1Cc2ccccc2C(c2c(Cl)cccc2Cl)N1,geom_drugs,True,batch3,0.9686915278434752,0.0,0.0,0.8891280889511108
KCZUHRBFIBQTEV-UHFFFAOYSA-O,KCZUHRBFIBQTEV,COc1cc2c(cc1OC)C1(CCCC1)C[NH2+]C2C,geom_drugs,True,batch3,0.8973469734191895,0.0029223402962088,0.1313551962375641,0.2767409980297088
KDFCROJYVJQVQK-UHFFFAOYSA-N,KDFCROJYVJQVQK,O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F,geom_drugs,True,batch3,0.7980621457099915,0.013677442446351,0.0281792525202035,0.0
KDKAQQOPQDYKCS-UHFFFAOYSA-N,KDKAQQOPQDYKCS,Cc1ccccc1NC(=O)C1C2CCCCC21,geom_drugs,True,batch3,1.0,0.0,0.0,0.3958022594451904
KDNBQUPZCRVNSK-UHFFFAOYSA-N,KDNBQUPZCRVNSK,O=C1c2ccccc2C2NC(=O)C3(CCCCC3)N12,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KEFGYICFAOCNFB-UHFFFAOYSA-N,KEFGYICFAOCNFB,Cc1ccc(C)n1NC(=O)c1ccccc1Cl,geom_drugs,True,batch3,0.7336087822914124,0.0,0.0,0.5130754709243774
KEKBLSZOFATKIT-UHFFFAOYSA-N,KEKBLSZOFATKIT,CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1,geom_drugs,True,batch3,0.9970521926879884,0.0,0.0,0.5202121138572693
KEKPQDLZPKKULU-UHFFFAOYSA-N,KEKPQDLZPKKULU,O=C(c1ccc(F)cc1)N1CCN=C1c1ccccc1,geom_drugs,True,batch3,1.0,0.039040133357048,0.1088918000459671,0.2955629229545593
KEPZEVZDHSROMF-UHFFFAOYSA-N,KEPZEVZDHSROMF,Cc1sc(N)nc1C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch3,1.0,0.0,0.0,0.2247981280088424
KESXIGOGWNSOGK-UHFFFAOYSA-O,KESXIGOGWNSOGK,C[NH+](C)CCOC1c2ccccc2-c2ccccc21,geom_drugs,True,batch3,0.8017104268074036,0.0650926902890205,0.1345081925392151,0.0
KFPKILHZEVBKNN-UHFFFAOYSA-N,KFPKILHZEVBKNN,C#Cc1cccc(NC(=O)Cc2cccs2)c1,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.2962765693664551
KFUPVMCNARYHKM-UHFFFAOYSA-N,KFUPVMCNARYHKM,S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,0.520400881767273,0.0,0.0,0.6036670804023743
KFVHDNDMFSDASA-UHFFFAOYSA-N,KFVHDNDMFSDASA,ON1C2CCCCC2N(O)C1c1ccccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KFWWSDHUPLWRKI-UHFFFAOYSA-N,KFWWSDHUPLWRKI,C[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch3,1.0,0.0,0.0,0.7178846001625061
KGGIUPKJYCTCMC-UHFFFAOYSA-N,KGGIUPKJYCTCMC,O=C(NNc1c(Cl)cccc1Cl)c1cccs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KGLVKZKEMQNUEJ-UHFFFAOYSA-N,KGLVKZKEMQNUEJ,Cc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch3,1.0,0.0571710616350173,0.1847104579210281,0.6101240515708923
KGTVGOAEWDYWLH-UHFFFAOYSA-N,KGTVGOAEWDYWLH,O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5804879665374756
KHBMBTFVUHNFTA-UHFFFAOYSA-N,KHBMBTFVUHNFTA,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccncc1,geom_drugs,True,batch3,0.8199369311332703,0.0041695851832628,0.0105976145714521,0.0
KHJJAYIZQBZPRW-UHFFFAOYSA-N,KHJJAYIZQBZPRW,COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1,geom_drugs,True,batch3,1.0,0.0447612255811691,0.0466596595942974,0.6468602418899536
KHVAUIFUZBDNIQ-UHFFFAOYSA-N,KHVAUIFUZBDNIQ,Cc1ccccc1NC(=S)NCc1cccs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KHXJIMUYAWIMRC-UHFFFAOYSA-N,KHXJIMUYAWIMRC,O=S(=O)(c1cccs1)N1CCc2ccccc2C1,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.8061022758483887
KICKXEMYHMNFNX-UHFFFAOYSA-N,KICKXEMYHMNFNX,CC1=CC(C)(C)NC(=O)N1c1ccc(C)cc1,geom_drugs,True,batch3,1.0,0.0353169105947017,0.0445643290877342,0.1462277919054031
KINMECCWKMLXSW-UHFFFAOYSA-N,KINMECCWKMLXSW,C#CC(C)OC(=O)Nc1cnccc1C(F)(F)F,geom_drugs,True,batch3,0.6719930768013,0.004467234481126,0.0271011777222156,0.0
KIPRTQNWIXZVKX-UHFFFAOYSA-N,KIPRTQNWIXZVKX,FC(F)(F)c1ccc(C2NCCc3sccc32)cc1,geom_drugs,True,batch3,0.9715290665626526,0.0431297980248928,0.0908889696002006,0.1738986819982528
KJBFKFRLLIRLTK-UHFFFAOYSA-N,KJBFKFRLLIRLTK,O=C(Nc1ccccc1)N1CCCC1c1cccs1,geom_drugs,True,batch3,0.9970521926879884,0.0211226735264062,0.0422523617744445,0.0
KJDWEDCXDHPTEP-UHFFFAOYSA-N,KJDWEDCXDHPTEP,Nc1ccnc(C(F)(F)F)c1C(=O)c1ccccc1,geom_drugs,True,batch3,0.7935730814933777,0.0037529044784605,0.0110623827204108,0.7904355525970459
KJHGRSFROPLPID-UHFFFAOYSA-N,KJHGRSFROPLPID,S=C(Nc1ccccc1)Nc1ccc(Br)cc1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.0
KJITWECAJBMTAD-UHFFFAOYSA-N,KJITWECAJBMTAD,O=C1CSC(c2cccc(F)c2)N1c1ccc(O)cc1,geom_drugs,True,batch3,0.6967204213142395,0.0,0.0,0.0
KJQJURVUUIMKRO-UHFFFAOYSA-N,KJQJURVUUIMKRO,CNC(=O)CN1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.2763489186763763
KJQNTRAJCGCQSE-UHFFFAOYSA-N,KJQNTRAJCGCQSE,ONC(=Nc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch3,0.8811323046684265,0.0177274700254201,0.1809349656105041,0.0
KJXMTKNZTBVNTC-UHFFFAOYSA-N,KJXMTKNZTBVNTC,Nc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch3,0.9703129529953004,0.0034314226359128,0.012297018431127,0.5217111706733704
KKCWCZUGKXYTNF-UHFFFAOYSA-N,KKCWCZUGKXYTNF,COc1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O,geom_drugs,True,batch3,0.7457547783851624,0.0003053535183425,0.0114044025540351,0.3016084432601928
KKFXQNANRDHAHK-UHFFFAOYSA-N,KKFXQNANRDHAHK,CC(=O)N1CCN=C1SCc1cccc(Cl)c1,geom_drugs,True,batch3,1.0,0.0569587647914886,0.0890082642436027,0.3247028887271881
KKUQCSKFYZAODQ-UHFFFAOYSA-N,KKUQCSKFYZAODQ,Clc1ccccc1CSc1cn2c(n1)CCC2,geom_drugs,True,batch3,0.9808375239372252,0.1939562559127807,0.1953454762697219,0.5582685470581055
KKYFMJUEKBLGHW-UHFFFAOYSA-O,KKYFMJUEKBLGHW,CC12CC3CC(C)(C1)CC(C[NH+]1CCOCC1)(C3)C2,geom_drugs,True,batch3,1.0,0.0691306665539741,0.0713036507368087,0.9202463626861572
KLBANMXKJPIDCF-NRFANRHFSA-O,KLBANMXKJPIDCF,Cn1c2c(c3ccccc31)CC[NH+]1CCC[C@]21c1ccccc1,geom_drugs,True,batch3,0.7457547783851624,0.0787716954946518,0.1125483065843582,0.4532417356967926
KLLZENCHIRYFEH-UHFFFAOYSA-N,KLLZENCHIRYFEH,CC12CN3CN(C1)CC(c1ccccc1)(C3)C2=O,geom_drugs,True,batch3,1.0,0.072729542851448,0.1517064720392227,0.0
KLMULHKUMZKNJD-WZVUWSIYSA-N,KLMULHKUMZKNJD,C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12,geom_drugs,True,batch3,0.9711086750030518,0.0159800294786691,0.0466886311769485,0.1637942641973495
KMAVVPHOTMNZLL-UHFFFAOYSA-N,KMAVVPHOTMNZLL,c1cc2c3c(cccc3c1)NC1(CCCCC1)N2,geom_drugs,True,batch3,0.7757669687271118,0.0,0.0,0.0
KMMBFOWGSLJXFZ-UHFFFAOYSA-N,KMMBFOWGSLJXFZ,O=C(Cc1c(F)cccc1Cl)NC1=NCCS1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4822556972503662
KNGBLBDKBOVJCL-UHFFFAOYSA-N,KNGBLBDKBOVJCL,S=C1NC2(CCCCCC2)N=C1c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2634506821632385
KNPBURMDMGVYAM-UHFFFAOYSA-N,KNPBURMDMGVYAM,Cc1[nH]c2ccc(C(=O)N3CCCC3)cc2c1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KNXCLNKNFBBTHH-UHFFFAOYSA-N,KNXCLNKNFBBTHH,Cc1ccc2[nH]c(C(=O)N3CCOCC3)cc2c1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.5265557169914246
KOKFXPFIJLSBNY-WYMLVPIESA-N,KOKFXPFIJLSBNY,Cc1cs/c(=N/C(=S)Nc2ccccc2)n1C,geom_drugs,True,batch3,0.7238799929618835,0.0707187876105308,0.1013302206993103,0.3102739751338959
KOOHZTIQNWRPSE-UHFFFAOYSA-N,KOOHZTIQNWRPSE,S=C(Nc1ccccc1)Nc1cccc(Br)c1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.2394663840532302
KOTNHDSILDFHSU-UHFFFAOYSA-N,KOTNHDSILDFHSU,CC(C)(C)N1NC(=O)Nc2ccccc2C1=O,geom_drugs,True,batch3,0.6938678622245789,0.0399833284318447,0.040813211351633,0.7199886441230774
KOUZXSJKYSEQBE-XFXZXTDPSA-N,KOUZXSJKYSEQBE,O=C1Nc2ccccc2/C1=C/c1ccccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.5108588933944702
KOYPMFDJDZCEPA-UHFFFAOYSA-N,KOYPMFDJDZCEPA,Cc1ccc2c(c1)c1c(n2C)C(C(N)=O)CCC1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.0007814639247953
KPIHBFZKLAQJQR-UHFFFAOYSA-N,KPIHBFZKLAQJQR,O=C1CC(c2ccc(F)cc2)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,1.0,0.0,0.0,0.221788078546524
KPJXVODWPNPRQB-UHFFFAOYSA-N,KPJXVODWPNPRQB,O=c1[nH]c2c(s1)C(c1ccccc1)C1C3CCC(C3)C1S2,geom_drugs,True,batch3,0.2212852239608764,0.0289254337549209,0.0578520335257053,0.0
KPRULUUQVULGSG-UHFFFAOYSA-N,KPRULUUQVULGSG,O=C(Nc1cccs1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,0.9427330493927002,0.0245110262185335,0.0406672842800617,0.4523298144340515
KQEPIRKXSUIUTH-HNNXBMFYSA-N,KQEPIRKXSUIUTH,O=C1CS[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,0.6817218661308289,0.0,0.0,0.5145226120948792
KQEPIRKXSUIUTH-UHFFFAOYSA-N,KQEPIRKXSUIUTH,O=C1CSC(c2ccccc2Cl)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,0.6817218661308289,0.0,0.0,0.5145226120948792
KQKOKVATHPMBGT-UHFFFAOYSA-N,KQKOKVATHPMBGT,COc1ccccc1NC1(C#N)CCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KQOGHJUNYNFRTN-UHFFFAOYSA-N,KQOGHJUNYNFRTN,CC1(C)CC(N2CCCCC2)=CC(=[N+]2CCCCC2)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5049589276313782
KQQZSYBNSQPKFA-UHFFFAOYSA-N,KQQZSYBNSQPKFA,CCCN1C(=O)C(NC(C)=O)c2ccccc21,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.4789602756500244
KQVCPEMIEXGLFR-UHFFFAOYSA-N,KQVCPEMIEXGLFR,Cc1c(-c2cccs2)[n+](=O)c2c(n1[O-])CCC2,geom_drugs,True,batch3,0.5463443398475647,0.0913722291588783,0.1058467403054237,0.8249138593673706
KQWPYXBWZWLRMZ-UHFFFAOYSA-N,KQWPYXBWZWLRMZ,Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.372258573770523
KRDFUNCTNHRIKU-UHFFFAOYSA-N,KRDFUNCTNHRIKU,Cc1ccccc1C1NC(=O)c2ccccc2O1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2348444759845733
KRMDCWKBEZIMAB-UHFFFAOYSA-O,KRMDCWKBEZIMAB,C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.1230492070317268,0.1348066478967666,0.9354023933410645
KRRQMNKTLOKWBN-UHFFFAOYSA-N,KRRQMNKTLOKWBN,CN1c2ccccc2N(C)C1(C)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KRVMLPUDAOWOGN-UHFFFAOYSA-N,KRVMLPUDAOWOGN,COc1ccc2[nH]cc(C3=CCNCC3)c2c1,geom_drugs,True,batch3,0.8932783007621765,0.0004369783855509,0.1522647142410278,0.2019758522510528
KRVRTVYQCMLYKV-UHFFFAOYSA-N,KRVRTVYQCMLYKV,CSc1ccc(C(=S)N2CCCCCC2)cc1,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.2729241549968719
KRWGOVNOOCVRAK-UHFFFAOYSA-N,KRWGOVNOOCVRAK,Cc1ncoc1C(=O)NCc1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.270151674747467
KRWMDOOKRDVCKN-UHFFFAOYSA-N,KRWMDOOKRDVCKN,CC1CN(c2ccnc3cc(Cl)ccc23)CC(C)O1,geom_drugs,True,batch3,0.7554835677146912,0.0416568219661712,0.1656607836484909,0.0
KSFKCTVTBITYBW-UHFFFAOYSA-N,KSFKCTVTBITYBW,O=C(NC(=S)N1CCCC1)c1ccccc1Cl,geom_drugs,True,batch3,0.7076653242111206,0.0,0.0,0.2840005457401275
KSTMIUZGZUTXPS-UHFFFAOYSA-N,KSTMIUZGZUTXPS,CC1CCN(c2ccc(C(F)(F)F)cc2N)CC1,geom_drugs,True,batch3,1.0,0.0037685779388993,0.011597853153944,0.4689724743366241
KTEJXQZOPSYVJS-UHFFFAOYSA-N,KTEJXQZOPSYVJS,S=C(Nc1cccnc1)N1CCc2ccccc21,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.128870889544487
KTGDBOSVPWIRTE-UHFFFAOYSA-N,KTGDBOSVPWIRTE,Cc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O,geom_drugs,True,batch3,1.0,0.0035723866894841,0.0074824462644755,0.0961912125349044
KTMXYVWQDZLZAI-UHFFFAOYSA-N,KTMXYVWQDZLZAI,N/C(=N/O)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.1244685724377632,0.1367418318986892,0.9331875443458556
KTMZVNFEULYZQH-UHFFFAOYSA-N,KTMZVNFEULYZQH,c1cc2c(cc1-c1cnc3n1CCC3)OCCO2,geom_drugs,True,batch3,1.0,0.0019463750068098,0.193290114402771,0.10594242811203
KTRMOHGEUZMGAM-UHFFFAOYSA-O,KTRMOHGEUZMGAM,CC1(C)Cc2[nH]c3ccccc3c2C(C)(C)[NH2+]1,geom_drugs,True,batch3,1.0,0.0519840307533741,0.1057073250412941,0.0
KTZHDOBEYCEISF-UHFFFAOYSA-N,KTZHDOBEYCEISF,COc1ccc(C2=CSC3=NCCN23)cc1Cl,geom_drugs,True,batch3,1.0,0.0144259855151176,0.115910418331623,0.3864229023456573
KUHLLNGQADNYIC-UHFFFAOYSA-N,KUHLLNGQADNYIC,O=C(Nc1ccccc1C1CC1)c1cccs1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.5710986256599426
KUMMFXRVHNGDJZ-UHFFFAOYSA-N,KUMMFXRVHNGDJZ,Nc1c(N2CCCC2)c2ccccc2oc1=O,geom_drugs,True,batch3,0.6022999882698059,0.0017293102573603,0.0471526570618152,0.4228157699108124
KUUGMXCJRRKTQC-UHFFFAOYSA-N,KUUGMXCJRRKTQC,FC(F)(F)c1cccc(CN2CCCCCC2)c1,geom_drugs,True,batch3,1.0,0.015750054270029,0.0630711913108825,0.0
KUUJNADZSJUOQR-UHFFFAOYSA-N,KUUJNADZSJUOQR,CC(C)(C)C(=O)Nc1c(Cl)cccc1OC(F)(F)F,geom_drugs,True,batch3,0.5727081894874573,0.0036853235214948,0.0074338628910481,0.0
KUXGAUKKKSACNW-UHFFFAOYSA-N,KUXGAUKKKSACNW,c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21,geom_drugs,True,batch3,0.6938678622245789,0.0342438444495201,0.1704856008291244,0.0
KVEMRXCPHLKNEB-UHFFFAOYSA-N,KVEMRXCPHLKNEB,O=C(Nc1ccncc1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KVFFSJYICJDNJK-UHFFFAOYSA-N,KVFFSJYICJDNJK,O=C1CC(c2ccccc2Cl)C2=C(COC2=O)N1,geom_drugs,True,batch3,0.59416264295578,0.030740138143301,0.0477563962340354,0.457383781671524
KVFVBTRWHZAXNS-UHFFFAOYSA-N,KVFVBTRWHZAXNS,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.6381734013557434
KVMMWTKZVKMMRR-UHFFFAOYSA-O,KVMMWTKZVKMMRR,CN1CCC2(CC1)NC(=O)c1ccccc1[NH2+]2,geom_drugs,True,batch3,1.0,0.0089121852070093,0.1320716291666031,0.2302140146493911
KVVWQRFOFKASSK-UHFFFAOYSA-N,KVVWQRFOFKASSK,COC(=O)C1(c2ccc(C)cc2)CCCNC1,geom_drugs,True,batch3,1.0,0.0991891101002693,0.1029163897037506,0.8505572080612183
KVWDHTXUZHCGIO-UHFFFAOYSA-N,KVWDHTXUZHCGIO,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,geom_drugs,True,batch3,0.7935730814933777,0.000143938275869,0.1456326395273208,0.205725222826004
KVXRLJHLTJKYKB-UHFFFAOYSA-N,KVXRLJHLTJKYKB,Cc1ccc(C2=NCC(=O)Nc3ccc(Br)cc32)cc1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.3442015945911407
KWLAFRCMKAMRKK-UHFFFAOYSA-N,KWLAFRCMKAMRKK,Clc1ccc2c(N3CCOCC3)ccnc2c1,geom_drugs,True,batch3,0.6817218661308289,0.1215436682105064,0.1666746884584427,0.3069452345371246
KWLSDFLDIVPWKI-UHFFFAOYSA-N,KWLSDFLDIVPWKI,CNC(=O)C(C)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,1.0,0.0093930074945092,0.0115230036899447,0.6530547142028809
KWMAMSYWQBPZDM-JYRVWZFOSA-N,KWMAMSYWQBPZDM,O=C1Nc2ccc(Cl)cc2/C1=C/C1CC=CCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.510972797870636
KWMIYIVKXATREY-UHFFFAOYSA-N,KWMIYIVKXATREY,NC(=O)C1c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.3217866420745849
KWNZYAUOWBBMJN-UHFFFAOYSA-N,KWNZYAUOWBBMJN,Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.6264793276786804
KWPORPUTWFECTQ-UHFFFAOYSA-N,KWPORPUTWFECTQ,Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.8294695019721985
KWRPLALZCYOWQM-UHFFFAOYSA-N,KWRPLALZCYOWQM,c1ccc2c(c1)nc(N1CCCCCC1)c1ccccc12,geom_drugs,True,batch3,1.0,0.0989534631371498,0.1238950863480568,0.4885525703430176
KWZYIAJRFJVQDO-UHFFFAOYSA-N,KWZYIAJRFJVQDO,Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.4708212018013
KXFHUWSZKOXLFW-UHFFFAOYSA-N,KXFHUWSZKOXLFW,CC(N=Cc1ccccc1O)c1ccccc1,geom_drugs,True,batch3,1.0,0.0723661258816719,0.1459009200334549,0.0
KXHBHRQWAIXDRK-UHFFFAOYSA-N,KXHBHRQWAIXDRK,O=S(=O)(c1ccc(F)c(F)c1)N1CCCc2ccccc21,geom_drugs,True,batch3,0.6476860642433167,0.0,0.0,0.2001418620347976
KXOGXZAXERYOTC-UHFFFAOYSA-N,KXOGXZAXERYOTC,COc1ccc(N)c2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.1038840189576149
KXTRQYWNVBFJGJ-UHFFFAOYSA-N,KXTRQYWNVBFJGJ,CC1(C)Cc2ccccc2C(=C(C#N)C#N)N1,geom_drugs,True,batch3,0.468513935804367,0.0,0.0,0.5830411911010742
KYCIBULSMXKPMV-UHFFFAOYSA-N,KYCIBULSMXKPMV,CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.9521315097808838
KYJJHISSUPYHOC-CMDGGOBGSA-N,KYJJHISSUPYHOC,Cc1ccccc1NC(=O)/C=C/c1cccs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5507937669754028
KZEUBCUXBNEMSQ-UHFFFAOYSA-P,KZEUBCUXBNEMSQ,Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1[NH3+],geom_drugs,True,batch3,1.0,0.0186306126415729,0.1598655134439468,0.6924389600753784
KZHKTDMMHHLVCE-OVCLIPMQSA-N,KZHKTDMMHHLVCE,C/C(=N\Nc1ccc(F)cc1F)c1cccs1,geom_drugs,True,batch3,0.8701874017715454,0.0,0.0,0.9689821600914
KZPSEHDZYRELII-UHFFFAOYSA-N,KZPSEHDZYRELII,O=C1c2ccccc2C(O)N1Cc1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
KZSNBUJWVBNROD-UHFFFAOYSA-O,KZSNBUJWVBNROD,C[NH2+]CCC1Sc2ccccc2Oc2ccccc21,geom_drugs,True,batch3,0.4766512811183929,0.1448019593954086,0.1448027640581131,0.6098567843437195
KZWVXAZDZXPEBM-UHFFFAOYSA-N,KZWVXAZDZXPEBM,O=C1c2ccccc2C(O)N1c1ccc(Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4658149778842926
KZXMKHQCJVVAQG-UHFFFAOYSA-N,KZXMKHQCJVVAQG,CSC(=Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4941464960575104
LADXNUMEZZVNNG-UHFFFAOYSA-N,LADXNUMEZZVNNG,CC(=O)N1CCN=C1SCc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0320456102490425,0.0810144916176796,0.8496857285499573
LAKWJOKCQGLUKQ-UHFFFAOYSA-O,LAKWJOKCQGLUKQ,C=C1[NH+]2CCC(CC2)C1(O)c1ccc(C)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.956370174884796
LAMDOHSZMCNSRL-UHFFFAOYSA-N,LAMDOHSZMCNSRL,Cc1ccc2c(c1)C(c1ccccc1)NCC(=O)N2,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.0
LBCCNMUAQRKNEU-UHFFFAOYSA-N,LBCCNMUAQRKNEU,Fc1ccc(CN2CCCCCCC2)cc1F,geom_drugs,True,batch3,1.0,0.11560520529747,0.1213348507881164,0.7104454636573792
LBMVIGHPTTVABL-UHFFFAOYSA-N,LBMVIGHPTTVABL,O=C(Nc1ccccc1Cl)Nc1cccnc1Cl,geom_drugs,True,batch3,0.9548940062522888,0.0431015007197856,0.0431543588638305,0.5091661214828491
LBOAJIJRQPHVFH-UHFFFAOYSA-N,LBOAJIJRQPHVFH,CC1(C)Cc2c(sc3nc4n(c(=N)c23)CCC4)CO1,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.0
LBOJYSIDWZQNJS-CVEARBPZSA-O,Dizocilpine (MK-801) (protonated),C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12,labeled,True,batch0|batch3,0.9929835200309752,0.1356064826250076,0.1547791510820388,0.6167816519737244
LBOJYSIDWZQNJS-JKSUJKDBSA-O,LBOJYSIDWZQNJS,C[C@@]12[NH2+][C@@H](Cc3ccccc31)c1ccccc12,geom_drugs,True,batch3,0.9670400023460388,0.0929624140262603,0.1564943194389343,0.3376729190349579
LBOTVCGVALXEGK-UHFFFAOYSA-N,LBOTVCGVALXEGK,Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12,geom_drugs,True,batch3,0.9670400023460388,0.0020034885965287,0.0085465740412473,0.3524190187454223
LBXRLDNJEWDRBC-UHFFFAOYSA-N,LBXRLDNJEWDRBC,Cc1cccc(NC(=O)c2sc(C)nc2C)c1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.2071345150470733
LBYBSZMNUDFXEU-UHFFFAOYSA-N,LBYBSZMNUDFXEU,O=C(Nc1ccncc1)Nc1cccc(F)c1,geom_drugs,True,batch3,0.7198113203048706,0.0429078824818134,0.0439653992652893,0.3396221101284027
LBYLSTHLFWFOBR-UHFFFAOYSA-N,LBYLSTHLFWFOBR,CC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch3,0.676061749458313,0.0,0.0,0.2465397268533706
LCBZQLZZYJXLQP-UHFFFAOYSA-N,LCBZQLZZYJXLQP,O=C(c1n[nH]c2ccccc12)N1CCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.1081103384494781
LCESFZPIVFLOLG-UHFFFAOYSA-O,LCESFZPIVFLOLG,CC(=O)OC1C2CCCC1C([NH+]1CCCC1)CC2,geom_drugs,True,batch3,0.927359104156494,0.0426248610019683,0.0681240558624267,0.3039760291576385
LCOWZPIPSUYVOG-UHFFFAOYSA-N,LCOWZPIPSUYVOG,O=C(Nc1ccccc1)Nc1ccccc1Br,geom_drugs,True,batch3,0.9962564706802368,0.015038096345961,0.0431427471339702,0.2083840668201446
LCRABWZMGNEZJV-UHFFFAOYSA-N,LCRABWZMGNEZJV,Cc1cc(N2CCNCC2)nc2ccccc12,geom_drugs,True,batch3,0.8973469734191895,0.0598877519369125,0.1522088497877121,0.174982875585556
LCTZPQRFOZKZNK-UHFFFAOYSA-N,Diphemanil,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,labeled,True,batch0|batch3,1.0,0.0,0.0,0.0
LCZHFPBORGBNNM-UHFFFAOYSA-N,LCZHFPBORGBNNM,CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3,geom_drugs,True,batch3,1.0,0.0,0.0,0.5029149055480957
LDGZSWAPMYOPKW-UHFFFAOYSA-N,LDGZSWAPMYOPKW,O=C(Nc1cccc2ccccc12)N1CCOCC1,geom_drugs,True,batch3,0.9232904314994812,0.0196724738925695,0.043555911630392,0.0
LDOCMFAHAVONEI-UHFFFAOYSA-N,LDOCMFAHAVONEI,O=S(=O)(Nc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.6486420035362244
LEBAYWLUMGYWRX-UHFFFAOYSA-N,LEBAYWLUMGYWRX,O=C1CCCc2c1nc(-c1cccc(Cl)c1)n2O,geom_drugs,True,batch3,0.7457547783851624,0.0272025614976882,0.1758336126804351,0.1176152527332305
LEIVYAXGUSIDBH-UHFFFAOYSA-N,LEIVYAXGUSIDBH,CSC1=Nc2sc3c(c2C2=NCCN12)CCCC3,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.1944450438022613
LEKXGDDYFOAYFT-UHFFFAOYSA-N,LEKXGDDYFOAYFT,O=C1NC(=O)C(Nc2cccc3ccccc23)S1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.460209310054779
LELPUNBOQMOIIH-UHFFFAOYSA-O,LELPUNBOQMOIIH,c1ccc2c(c1)ncn2CC[NH+]1CCCCC1,geom_drugs,True,batch3,1.0,0.0600984916090965,0.0906086638569831,0.7991496920585632
LERBRJLVKFXYFJ-UHFFFAOYSA-N,LERBRJLVKFXYFJ,Cc1sc(N)c(C(=O)c2ccccc2Cl)c1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.4213794767856598
LEXSMDWCVADUNA-UHFFFAOYSA-N,LEXSMDWCVADUNA,Cc1occc1C(=O)NCc1ccccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.4742313027381897
LFFKHNZTXSGJLX-UHFFFAOYSA-N,LFFKHNZTXSGJLX,Cc1nc(Sc2cccn2C)c(C(F)(F)F)c(=O)[nH]1,geom_drugs,True,batch3,0.5467647314071655,0.0042235935106873,0.0115902498364448,0.7451997399330139
LFKFRELTJWUQLE-UHFFFAOYSA-N,LFKFRELTJWUQLE,CC(=O)N(Nc1ccccc1)c1ccccc1,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.0
LFUSXJTVYZRYFS-UHFFFAOYSA-N,LFUSXJTVYZRYFS,Cc1ccccc1NC(=O)c1cc[n+]([O-])cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.366721510887146
LGBRZXOTRXSRAJ-UHFFFAOYSA-N,LGBRZXOTRXSRAJ,O=C(NC1CCCCC1)c1ccccc1C(F)(F)F,geom_drugs,True,batch3,0.8017104268074036,0.0033331252634525,0.0118642309680581,0.4950498938560486
LGQCVMYAEFTEFN-QMEQOSATSA-O,LGQCVMYAEFTEFN,C=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C,geom_drugs,True,batch3,1.0,0.1124493107199668,0.114716000854969,0.0724985003471374
LGQCVMYAEFTEFN-VUOHQMJNSA-N,LGQCVMYAEFTEFN,C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C,geom_drugs,True,batch3,1.0,0.1244314908981323,0.1354425251483917,0.3927058279514313
LHDUXZJXKHLNFP-UHFFFAOYSA-N,LHDUXZJXKHLNFP,O=C1NC(C(F)(F)F)(C(F)(F)F)N=C2SC=CN12,geom_drugs,True,batch3,0.8722442388534546,0.0134228728711605,0.0191928818821907,0.717371940612793
LHNWICPLIBXOPC-UHFFFAOYSA-O,LHNWICPLIBXOPC,CC1C[NH+](C)CCC1OC(=O)c1ccccc1,geom_drugs,True,batch3,1.0,0.0801596865057945,0.0820552185177803,0.7375508546829224
LHPOUVZZNFLHER-UHFFFAOYSA-N,LHPOUVZZNFLHER,CC(C(=O)Nc1ccccn1)c1ccccc1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.6819803714752197
LHQRSHHENHJUIL-UHFFFAOYSA-N,LHQRSHHENHJUIL,Cn1c(CN2CCCC2)c(C#N)c2ccccc21,geom_drugs,True,batch3,0.8535974025726318,0.0750486850738525,0.1566788554191589,0.0
LIAKCFBDSHURGT-UHFFFAOYSA-N,LIAKCFBDSHURGT,CC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.523951530456543
LIPUUFQSVGSWDW-UHFFFAOYSA-N,LIPUUFQSVGSWDW,CC(=O)Nc1c2c(nn1-c1ccccc1)CSC2,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.2111812233924865
LISNZAYWGAKTPD-UHFFFAOYSA-N,LISNZAYWGAKTPD,NC(=O)C(F)(F)C12OC3C4C5CC(C6C5C3C61)C42,geom_drugs,True,batch3,1.0,0.0133838383480906,0.0172004830092191,0.6884844303131104
LIZJZQCYTCJLHF-UVTDQMKNSA-N,LIZJZQCYTCJLHF,O=C1Nc2ccccc2O/C1=C\c1ccccc1,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.352889209985733
LJLPQMJGTVODHW-UHFFFAOYSA-N,LJLPQMJGTVODHW,CC(=O)c1c(C)n([O-])c2ccc(C)cc2[n+]1=O,geom_drugs,True,batch3,1.0,0.0590234138071537,0.1027865186333656,0.4106137454509735
LJWXZGJFUVVMMO-UHFFFAOYSA-N,LJWXZGJFUVVMMO,Cn1c(C2CCCCC2)nc2cc(N)ccc21,geom_drugs,True,batch3,0.8714034557342529,0.0654234513640403,0.1441725045442581,0.0986959040164947
LJYOIDIEWVFQLR-UHFFFAOYSA-N,LJYOIDIEWVFQLR,CNC(=O)c1[nH]nc2c1CCc1ccccc1-2,geom_drugs,True,batch3,1.0,0.0,0.0,0.3630865216255188
LKCCJUJCNXFRCO-UHFFFAOYSA-N,LKCCJUJCNXFRCO,Cc1ccc(NC(=O)Cn2cccc2)c(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5252676606178284
LKHPEGFGVVAXOU-UHFFFAOYSA-N,LKHPEGFGVVAXOU,O=C(Nc1ccc(F)cc1)Nc1cccnc1,geom_drugs,True,batch3,0.5463443398475647,0.0378232076764106,0.0453041233122348,0.333228588104248
LKIBJWJYXBXEEB-UHFFFAOYSA-N,LKIBJWJYXBXEEB,O=C(NCc1ccccc1)c1cccc(F)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
LKMUKMVVBSRNDX-UHFFFAOYSA-N,LKMUKMVVBSRNDX,Cc1cccc(NCc2ccccc2O)c1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.6794379949569702
LKRJENMREMBWGQ-UHFFFAOYSA-N,LKRJENMREMBWGQ,O=c1[nH]c(C2CC2)nc2sc3c(c12)CCCC3,geom_drugs,True,batch3,1.0,0.0,0.0,0.967686116695404
LKTJJJNIKWTJAY-UHFFFAOYSA-O,LKTJJJNIKWTJAY,COc1ccc2c(c1)cc1n2CCN=C1N[NH3+],geom_drugs,True,batch3,1.0,0.0191974844783544,0.1157963871955871,0.2302149385213852
LLKJMRLJZNSQLY-UHFFFAOYSA-N,LLKJMRLJZNSQLY,CC(=O)Nc1ccc(NC(=O)C(F)(F)F)cc1,geom_drugs,True,batch3,0.86733478307724,0.0157653000205755,0.0280715394765138,0.4215570390224457
LLPBUXODFQZPFH-UHFFFAOYSA-N,LLPBUXODFQZPFH,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,geom_drugs,True,batch3,0.9889147877693176,0.0,0.0,0.452911227941513
LLVOYCYUTFTANQ-UHFFFAOYSA-N,LLVOYCYUTFTANQ,Cc1cc2c(c(Sc3ccccc3)n1)C(=O)OC2,geom_drugs,True,batch3,0.7935730814933777,0.0834310501813888,0.1007416397333145,0.4038729965686798
LLYDXLJCSZXBPV-UHFFFAOYSA-N,LLYDXLJCSZXBPV,CCC(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
LMJDNUBVFKYAGS-UHFFFAOYSA-N,LMJDNUBVFKYAGS,CSc1cc(-c2ccccc2)[nH]c(=O)c1C#N,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.5873132348060608
LMRNYPTZODFOFJ-UHFFFAOYSA-N,LMRNYPTZODFOFJ,CCC(C(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,0.9500746726989746,0.0034632042516022,0.0099456794559955,0.0
LMTUWFSKHGVOQE-UHFFFAOYSA-N,LMTUWFSKHGVOQE,Cc1cc(F)ccc1NC(=O)c1cnccn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4562712609767914
LNGNWDVRLUZNEK-UHFFFAOYSA-N,LNGNWDVRLUZNEK,Cc1ccc(N2C(=O)C3C=NNC3C2=O)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.1413376778364181
LNHTZWDTPVEENH-UHFFFAOYSA-N,LNHTZWDTPVEENH,CSc1ccccc1NC(=O)c1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2366130948066711
LNOLLIWZSUNSPN-UHFFFAOYSA-N,LNOLLIWZSUNSPN,CC1=[N+]([O-])C(C)(C)CC(C)(C)c2ccccc21,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.5878753662109375
LNXBOPLUVQMAIN-UHFFFAOYSA-N,LNXBOPLUVQMAIN,N#CC(C#N)=C1NC2(CCCC2)Cc2ccccc21,geom_drugs,True,batch3,0.7757669687271118,0.0,0.0,0.7599824666976929
LOHFFGQIGJKDFX-UHFFFAOYSA-N,LOHFFGQIGJKDFX,CC(C)NC(=S)Nc1cccc2cnccc12,geom_drugs,True,batch3,0.8235852122306824,0.0,0.0,0.0
LOHZJEYURJJPLG-UHFFFAOYSA-N,LOHZJEYURJJPLG,O=C1NC(c2ccccc2)=C(c2ccccc2)C1=O,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.1859710216522216
LORXGMHCFCGLEE-UHFFFAOYSA-N,LORXGMHCFCGLEE,O=c1cc(-c2ccccc2)c2c([nH]1)CCCC2,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.4094886183738708
LOVTUHYZJSFFMH-UHFFFAOYSA-N,LOVTUHYZJSFFMH,CNC(=O)c1cc2cccc(OC)c2oc1=O,geom_drugs,True,batch3,0.7676295638084412,0.0317923761904239,0.0477679632604122,0.3927033245563507
LOXWIXFBTWDIFP-UHFFFAOYSA-N,LOXWIXFBTWDIFP,O=C(Nc1cccnc1Cl)c1cccc(F)c1,geom_drugs,True,batch3,0.9548940062522888,0.0,0.0,0.6757241487503052
LOYDLLLZTLGYCE-UHFFFAOYSA-N,LOYDLLLZTLGYCE,FC(F)(F)c1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch3,1.0,0.0295557957142591,0.0641983821988105,0.5617617964744568
LOZHRRULCDUFNP-UHFFFAOYSA-N,LOZHRRULCDUFNP,CC1(C)CC(=O)C=C(Nc2ccccc2O)C1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.5978778004646301
LPGBFJNAZBWSQY-UHFFFAOYSA-N,LPGBFJNAZBWSQY,Cn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2,geom_drugs,True,batch3,0.3209904432296753,0.0,0.0,0.6749489903450012
LPJGDGPZJLDWPD-UHFFFAOYSA-O,LPJGDGPZJLDWPD,Cc1cc([NH+]2CCCCCC2)nc2ccccc12,geom_drugs,True,batch3,1.0,0.1205675303936004,0.1237856075167656,0.6709223985671997
LPMSDVVUOUVOMW-UHFFFAOYSA-N,LPMSDVVUOUVOMW,O=C1N(c2ccccc2)c2ccccc2C1(O)C(F)(F)F,geom_drugs,True,batch3,0.7198113203048706,0.002484374679625,0.0121969794854521,0.4924168586730957
LPNFNROQKIYLPG-UHFFFAOYSA-N,LPNFNROQKIYLPG,S=C(c1c[nH]c2ccccc12)N1CCOCC1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.6066796779632568
LPWUFYBASCWVCI-UHFFFAOYSA-N,LPWUFYBASCWVCI,Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1,geom_drugs,True,batch3,0.6679243445396423,0.0,0.0,0.2443525344133377
LPWXUONYIRUZDS-UHFFFAOYSA-N,LPWXUONYIRUZDS,Cc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)nc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
LQENOSZPFHFJEF-BTWWVKSVSA-N,LQENOSZPFHFJEF,CC1=CC2=NC(=O)/C(=C/c3cccs3)C(=N)N2O1,geom_drugs,True,batch3,0.8892095685005188,0.0,0.0,0.0
LQGUBLBATBMXHT-UHFFFAOYSA-N,LQGUBLBATBMXHT,Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.3573310375213623
LQHIFJGLQXULDT-UHFFFAOYSA-N,LQHIFJGLQXULDT,O=C(Nc1ccon1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch3,0.4466391503810882,0.0431353077292442,0.0433870330452919,0.4505234360694885
LQONTBXCWPVGHE-UHFFFAOYSA-N,LQONTBXCWPVGHE,C=C1c2cc(C)ccc2NC(=O)N1c1ccccc1,geom_drugs,True,batch3,1.0,0.0315571650862693,0.0431879721581935,0.3219028413295746
LQQLOHLECZYMOM-KAMYIIQDSA-N,LQQLOHLECZYMOM,CN1C=CC=C/C1=C(\C#N)c1nc2ccccc2[nH]1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.2382059246301651
LREVPCIFJWUCOR-UHFFFAOYSA-N,LREVPCIFJWUCOR,O=C(Nc1ccccc1Br)c1cc[n+]([O-])cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5847615599632263
LRUBLHAUBIRNHW-UHFFFAOYSA-N,LRUBLHAUBIRNHW,Cc1[nH]nc2c1C(c1ccccc1F)CC(=O)N2,geom_drugs,True,batch3,0.4713665246963501,0.0,0.0,0.5532044172286987
LSLDVDYVICYINH-UHFFFAOYSA-O,LSLDVDYVICYINH,C1C[NH+](CC23CC4CC(CC(C4)C2)C3)CCO1,geom_drugs,True,batch3,1.0,0.0375833734869957,0.0752639174461364,0.2998153269290924
LSMWDKIFKGLNSW-UHFFFAOYSA-N,LSMWDKIFKGLNSW,O=C(NCc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4311138391494751
LSNFXUKXVWPELG-UHFFFAOYSA-N,LSNFXUKXVWPELG,Cc1ccc(Cl)cc1NC(=O)c1ocnc1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
LTAZELVXQRKVBB-UHFFFAOYSA-N,LTAZELVXQRKVBB,CN1C(=O)CSC1=NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch3,1.0,0.0098286923021078,0.0679957866668701,0.1572217643260955
LTBKHBIPKHIHLF-UHFFFAOYSA-N,LTBKHBIPKHIHLF,NC1=NC(=Nc2ccccc2)c2ccccc21,geom_drugs,True,batch3,0.86733478307724,0.0,0.0,0.2327912449836731
LTVZYWQESUCOAC-UHFFFAOYSA-N,LTVZYWQESUCOAC,O=C1CCCC2=C1C(c1cccs1)n1ncnc1N2,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.1263682544231414
LUCTZVVMLJWEBP-UHFFFAOYSA-N,LUCTZVVMLJWEBP,NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,geom_drugs,True,batch3,0.8235852122306824,0.0010576783679425,0.011317721568048,0.2306522876024246
LUMLVGCVUNDLJG-UHFFFAOYSA-N,LUMLVGCVUNDLJG,Cn1cc(C(=O)NCc2ccc(F)cc2)cn1,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.3087301850318908
LUVYZAVODUMXMX-UHFFFAOYSA-N,LUVYZAVODUMXMX,O=C1Nc2ccc(Br)cc2C1=C1CCCCC1,geom_drugs,True,batch3,0.7709025740623474,0.0,0.0,0.6475591659545898
LVPDLFYFFHXCQY-UHFFFAOYSA-N,LVPDLFYFFHXCQY,O=C(Nc1ccccc1F)c1ccc2c(c1)OCO2,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
LVPFOOUKUCCKIN-UHFFFAOYSA-N,LVPFOOUKUCCKIN,Cc1ccc(C)c(NC(=S)c2ccccn2)c1,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.4975422322750091
LVUDIWHCHFHYEK-UHFFFAOYSA-O,LVUDIWHCHFHYEK,Brc1ccc2c(c1)C(OC1C[NH+]3CCC1CC3)c1ccccc1CS2,geom_drugs,True,batch3,1.0,0.0699665322899818,0.1548095047473907,0.2416932582855224
LWKZVAJQVNSTMR-UHFFFAOYSA-N,LWKZVAJQVNSTMR,CCCN1C(=S)c2ccccc2C1c1ccccc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.5396355390548706
LWPCHBVDMXCYNP-UHFFFAOYSA-N,LWPCHBVDMXCYNP,O=c1ccc(N=Nc2ccccc2)ccc1O,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.4451808035373688
LWQDMNUHGJFAJX-UHFFFAOYSA-N,LWQDMNUHGJFAJX,O=[n+]1cc(-c2ccccc2)n([O-])c2c1CCC2,geom_drugs,True,batch3,0.8932783007621765,0.1429291516542434,0.1737905740737915,0.8402603268623352
LWRJZRKBDFDIEU-UHFFFAOYSA-N,LWRJZRKBDFDIEU,Cc1ccc(N2Cc3ccccc3C2=S)cc1,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.2997529804706573
LWSREXGTQFTMKI-UHFFFAOYSA-N,LWSREXGTQFTMKI,OC1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NO1,geom_drugs,True,batch3,1.0,0.0026645108591765,0.0107987243682146,0.6147930026054382
LWSVUFOPFMPAIG-UHFFFAOYSA-N,LWSVUFOPFMPAIG,O=C(Nc1ccncc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,0.7198113203048706,0.021123057231307,0.0437649525701999,0.0
LWYDDCLGQDQBBL-UHFFFAOYSA-N,LWYDDCLGQDQBBL,Fc1cccc(F)c1-n1c(CN2CCCC2)csc1=S,geom_drugs,True,batch3,0.8017104268074036,0.0441747680306434,0.1313370317220688,0.2441232055425644
LWYWHWROPISHLI-UHFFFAOYSA-N,LWYWHWROPISHLI,FC(F)(F)c1ccnc(NCc2ccco2)n1,geom_drugs,True,batch3,0.8195165395736694,0.0058621694333851,0.0119781577959656,0.8319287896156311
LWYZNGZJCVEAON-OVCLIPMQSA-N,LWYZNGZJCVEAON,Cc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1,geom_drugs,True,batch3,0.6460495591163635,0.1736167818307876,0.1835479438304901,0.7175466418266296
LXANPKRCLVQAOG-NSHDSACASA-N,LXANPKRCLVQAOG,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,geom_drugs,True,batch3,0.8920621871948242,0.0191208366304636,0.0439447835087776,0.6894289255142212
LXANPKRCLVQAOG-UHFFFAOYSA-N,LXANPKRCLVQAOG,O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1,geom_drugs,True,batch3,0.8920621871948242,0.0191208366304636,0.0439447835087776,0.6894289255142212
LXFUPIYWYMKPRK-UHFFFAOYSA-N,LXFUPIYWYMKPRK,O=C1Nc2ccccc2C1=Nc1cccc(Cl)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4843023419380188
LXGDQFHGGMIMND-UHFFFAOYSA-N,LXGDQFHGGMIMND,NC(=O)c1cc(Br)cc2c3c([nH]c12)CCCC3,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.1091208010911941
LXOFDRFYSDHQTI-UHFFFAOYSA-O,LXOFDRFYSDHQTI,Fc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,0.8701874017715454,0.0242829471826553,0.049989741295576,0.6081445813179016
LXPDPGWVZGTPTC-UHFFFAOYSA-N,LXPDPGWVZGTPTC,Fc1cccc(NC(=S)N2CCc3ccccc32)c1,geom_drugs,True,batch3,0.6707769632339478,0.0,0.0,0.4226879775524139
LYIOYMUIZFUFJR-UHFFFAOYSA-N,LYIOYMUIZFUFJR,CC1=C(Sc2ccccn2)C(=O)NC(C)(C)C1,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.440220832824707
LYLRKHIYOIIEEJ-UHFFFAOYSA-N,LYLRKHIYOIIEEJ,CSc1ccccc1NC(=O)c1cnccn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.9222208261489868
LZFBSWZQNARANH-UHFFFAOYSA-N,LZFBSWZQNARANH,Oc1ccc(CN2CCCCC2)c2cccnc12,geom_drugs,True,batch3,1.0,0.031968854367733,0.0982906892895698,0.2377409487962722
LZXAQBMRNVMKJW-UHFFFAOYSA-N,LZXAQBMRNVMKJW,O=C(Cc1ccccc1Cl)Nc1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.88786381483078
MAAIWIZFBOEUJK-UHFFFAOYSA-N,MAAIWIZFBOEUJK,O=C(Nc1ccccc1C(F)(F)F)c1ccsc1,geom_drugs,True,batch3,1.0,0.0057183261960744,0.0118872849270701,0.0
MADRVGBADLFHMO-UHFFFAOYSA-N,MADRVGBADLFHMO,C1=Cc2cccc(OCC3CNCCO3)c2C1,geom_drugs,True,batch3,1.0,0.0410295650362968,0.1523856073617935,0.3079738616943359
MAHQFZCTVDFVNK-UHFFFAOYSA-N,MAHQFZCTVDFVNK,CC1=C(c2ccccc2)[N+](=O)C2(CCCC2)N1[O-],geom_drugs,True,batch3,0.7198113203048706,0.0054230312816798,0.0145953800529241,0.7432913780212402
MATVPDBTWMRCSZ-UHFFFAOYSA-N,MATVPDBTWMRCSZ,CC(Nc1ccccc1)c1cc(Cl)ccc1O,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.7915946841239929
MBILNBCBYUIXFV-UHFFFAOYSA-N,MBILNBCBYUIXFV,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)cs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MBJXBYVPWYHBLY-UHFFFAOYSA-N,MBJXBYVPWYHBLY,CN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,geom_drugs,True,batch3,0.6460495591163635,0.0161289814859628,0.0440907403826713,0.1986796557903289
MCFLFEAFWPYCGR-UHFFFAOYSA-N,MCFLFEAFWPYCGR,O=C1CCCc2c1nc(-c1ccc(F)cc1)n2O,geom_drugs,True,batch3,0.7457547783851624,0.0273932479321956,0.1781279444694519,0.1117860153317451
MCGCWNGBOJJTEP-OWBHPGMISA-N,MCGCWNGBOJJTEP,CC(C)CC12CN3CCN(CC(C3)/C1=N/O)C2,geom_drugs,True,batch3,1.0,0.0711258351802825,0.156046986579895,0.0
MCTCYCJSZVAUOX-UHFFFAOYSA-N,MCTCYCJSZVAUOX,CC(C)C(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.0
MCZZWXBYTBMLNT-UHFFFAOYSA-N,MCZZWXBYTBMLNT,O=C(c1ccc(OC(F)(F)F)cc1)c1ncc[nH]1,geom_drugs,True,batch3,0.8932783007621765,0.0018479297868907,0.0065932590514421,0.6478947401046753
MDBPFVSVLGYVCQ-UHFFFAOYSA-N,MDBPFVSVLGYVCQ,CN1CCN(C(=O)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch3,1.0,0.0600377582013607,0.0816340148448944,0.611875593662262
MDDVOSSRTNAXHJ-UHFFFAOYSA-N,MDDVOSSRTNAXHJ,COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1,geom_drugs,True,batch3,0.8932783007621765,0.0212704185396432,0.0338698029518127,0.6991046667098999
MDGLKMXWHKGENE-UHFFFAOYSA-O,MDGLKMXWHKGENE,Nc1nc([NH+]2CCCCC2)nc2ccccc12,geom_drugs,True,batch3,0.9232904314994812,0.0241962131112813,0.0483803302049636,0.7713755369186401
MDMWKXBMIDPICX-UHFFFAOYSA-N,MDMWKXBMIDPICX,O=C(Cc1cccs1)NCc1ccc(F)cc1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.1573226153850555
MDNWOSOZYLHTCG-UHFFFAOYSA-N,MDNWOSOZYLHTCG,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,geom_drugs,True,batch3,0.7595522999763489,0.0,0.0,0.3734744787216186
MDRYWYLVPVKJFE-UHFFFAOYSA-N,MDRYWYLVPVKJFE,O=S(=O)(Nc1ccncc1Cl)c1ccccc1,geom_drugs,True,batch3,0.6339035630226135,0.0,0.0,0.6474117040634155
MDVXHMPADQICQN-UHFFFAOYSA-N,MDVXHMPADQICQN,O=C1Nc2ccccc2C1=Nc1ccc(Br)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5725802779197693
MEDCLNYIYBERKO-UHFFFAOYSA-O,MEDCLNYIYBERKO,Cc1cc(C)c([NH3+])c(C#Cc2cccc(F)c2)n1,geom_drugs,True,batch3,0.8183004260063171,0.0,0.0,0.0535318255424499
MEGOIUHMPKNLSN-UHFFFAOYSA-N,MEGOIUHMPKNLSN,CN1CCCN(C(=O)c2cccc(Br)c2)CC1,geom_drugs,True,batch3,1.0,0.0258341934531927,0.1258333325386047,0.2769398391246795
MEWDLKFIQDINLZ-UHFFFAOYSA-N,MEWDLKFIQDINLZ,O=c1[nH]c(C2CCCCC2)nc2ccccc12,geom_drugs,True,batch3,0.8754721879959106,0.0,0.0,0.4755457043647766
MEXPXLPUVFBQGJ-UHFFFAOYSA-O,MEXPXLPUVFBQGJ,c1ccc(C2C[NH2+]CCc3ccccc32)cc1,geom_drugs,True,batch3,1.0,0.0756636783480644,0.139122724533081,0.517063558101654
MFOOGZWOWXURTC-UHFFFAOYSA-N,MFOOGZWOWXURTC,NC1=NC(=Nc2ccc(Cl)cc2)c2ccccc21,geom_drugs,True,batch3,0.85518878698349,0.0,0.0,0.0
MFTCDLHOSXUWJT-UHFFFAOYSA-N,MFTCDLHOSXUWJT,Cc1n[nH]c(C)c1N=Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch3,0.4985260963439941,0.0,0.0,0.0
MFTQVGDCDPWPGZ-UHFFFAOYSA-N,MFTQVGDCDPWPGZ,COc1ccc(NC(=S)c2ccncc2)cc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.3678182065486908
MGSVAWXAVKWGOR-UHFFFAOYSA-N,MGSVAWXAVKWGOR,CC1CC2=C(C(=O)O1)C(C)Nc1ccccc1N2,geom_drugs,True,batch3,0.9711086750030518,0.0162541680037975,0.0469585210084915,0.229896530508995
MGYSTJWQWHWNFM-UHFFFAOYSA-N,MGYSTJWQWHWNFM,COc1ccc(Cl)cc1NC(=O)c1ccco1,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.3407559692859649
MGZKYLXPDFPSHU-FYWRMAATSA-O,MGZKYLXPDFPSHU,O/N=C(\C[n+]1ccccc1)c1ccc(Br)cc1,geom_drugs,True,batch3,0.8454599976539612,0.1810620725154876,0.1823038458824157,0.6288405060768127
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MHLBWXVMZIFVDJ-UHFFFAOYSA-N,MHLBWXVMZIFVDJ,O=C1CN(C(=O)c2ccco2)c2ccccc2N1,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.0
MHNWGCUMEYITOR-WDZFZDKYSA-N,MHNWGCUMEYITOR,Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21,geom_drugs,True,batch3,0.4944573938846588,0.0,0.0,0.4196169078350067
MHRQBOZRJSWRDY-UHFFFAOYSA-N,MHRQBOZRJSWRDY,Cc1ccccc1NC(=S)NCc1ccco1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.0
MICTYNWYKSEEBB-FSEMZKDTSA-N,MICTYNWYKSEEBB,C[C@@H]1NC(=O)/C(=C\c2ccccc2Cl)NC1=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MINSANSNCSFRBU-UHFFFAOYSA-N,MINSANSNCSFRBU,O=C1NC2(CCCCC2)N=C1c1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MIOIKICKVVULMN-UHFFFAOYSA-N,MIOIKICKVVULMN,Nc1c(N2CCCCC2)c2ccccc2oc1=O,geom_drugs,True,batch3,0.7279486656188965,0.0016899924958124,0.0477218627929687,0.4150926768779754
MJFJKKXQDNNUJF-UHFFFAOYSA-O,MJFJKKXQDNNUJF,C[NH+]1CCCC(CC2c3ccccc3Sc3ccccc32)C1,geom_drugs,True,batch3,1.0,0.0803729891777038,0.137344017624855,0.3620954155921936
MJHKVNYPSBHJGK-PDGQHHTCSA-N,MJHKVNYPSBHJGK,C[N+](C)(C)CC/C=C1/c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.5364728569984436
MJJKQQXGJLQESS-UHFFFAOYSA-N,MJJKQQXGJLQESS,O=C1CC(O)(C(F)(F)F)Oc2c1ccc1ccccc21,geom_drugs,True,batch3,1.0,0.0027295295149087,0.0087867993861436,0.2434912621974945
MJXMNXXEJMQWDX-UHFFFAOYSA-N,MJXMNXXEJMQWDX,CC1Cc2ccccc2N1C1=CC(=O)CCC1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.5880275368690491
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MKFHVKKZYJCGRL-UHFFFAOYSA-N,MKFHVKKZYJCGRL,O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3,geom_drugs,True,batch3,0.8413913249969482,0.0,0.0,0.3709985911846161
MKGLNLRAMOEZEX-UHFFFAOYSA-N,MKGLNLRAMOEZEX,C=CCNC(=O)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MKJFCRPHEMVJAD-UHFFFAOYSA-N,MKJFCRPHEMVJAD,S=C1Nc2cc(Cl)ccc2Sc2ccccc21,geom_drugs,True,batch3,0.8292453289031982,0.0,0.0,0.0999335572123527
MKWIUUISIFXUPZ-UHFFFAOYSA-N,MKWIUUISIFXUPZ,CC(=O)Nc1ccccc1Oc1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.0
MKXZASYAUGDDCJ-UHFFFAOYSA-O,MKXZASYAUGDDCJ,COc1ccc2c(c1)C13CCCCC1C(C2)[NH+](C)CC3,geom_drugs,True,batch3,0.7716982960700989,0.0003615652676671,0.121290236711502,0.1355389952659607
MLNFMLDJGFROGH-UHFFFAOYSA-N,MLNFMLDJGFROGH,N#Cc1c(-c2ccc3c(c2)OCO3)cc[nH]c1=O,geom_drugs,True,batch3,0.6419808864593506,0.0,0.0,0.4501039683818817
MLSCDEKVQLXLII-UHFFFAOYSA-N,MLSCDEKVQLXLII,CC1CC(C)CN(C(=O)Nc2ccccc2F)C1,geom_drugs,True,batch3,1.0,0.0213093627244234,0.0428590662777423,0.0
MLVFPVIOWVSFJH-UHFFFAOYSA-N,MLVFPVIOWVSFJH,CNc1nc(Sc2ccccc2)cc(C(F)(F)F)n1,geom_drugs,True,batch3,0.8195165395736694,2.4111344828270376e-05,0.0119180772453546,0.0
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MMKGJVJYGQNASQ-UHFFFAOYSA-N,MMKGJVJYGQNASQ,CC1CCCCN1C(=S)NC(=O)c1cccs1,geom_drugs,True,batch3,0.8276538848876953,0.0,0.0,0.0
MMQXMALZEYHTJX-UHFFFAOYSA-N,MMQXMALZEYHTJX,CC(C)=C1C(=O)NN(c2cccc(Cl)c2)C1=O,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.0
MMTHLJITAYVQCX-UHFFFAOYSA-O,MMTHLJITAYVQCX,Cc1c(C(=O)N2CC[NH2+]CC2)oc2ccccc12,geom_drugs,True,batch3,1.0,0.0944092869758606,0.1519221067428589,0.3120439648628235
MMZFFPSIIQHAJA-UHFFFAOYSA-N,MMZFFPSIIQHAJA,O=C(NCc1cccc(Cl)c1)c1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MNDSOPUOAYGPGZ-UHFFFAOYSA-N,MNDSOPUOAYGPGZ,Cc1occc1C(=O)Nc1c(F)cc(F)cc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.2850165367126465
MNIXWAOXQJETKE-UHFFFAOYSA-N,MNIXWAOXQJETKE,Cc1ccc(NC(=O)Cc2ccsc2)cc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MNLOJRNXKVIWEO-UHFFFAOYSA-N,MNLOJRNXKVIWEO,O=C(Nc1ccccc1)Nc1c(F)cccc1F,geom_drugs,True,batch3,0.8689712882041931,0.0215670242905616,0.0436081551015377,0.0
MNZHDYUFCVJFHW-UHFFFAOYSA-N,MNZHDYUFCVJFHW,O=C1NC(c2ccc(Br)cc2)Nc2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.9620758295059204
MNZVCRXTLKYQGL-UHFFFAOYSA-N,MNZVCRXTLKYQGL,O=C1CC(c2ccco2)Sc2ccccc2N1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2079439610242843
MOJGKORNGQFRSS-UHFFFAOYSA-O,MOJGKORNGQFRSS,Oc1ccc2[nH]cnc2c1C[NH+]1CCCCC1,geom_drugs,True,batch3,0.9751774072647096,0.0492994040250778,0.1091345995664596,0.0
MOLYUUQPKIPDRW-UHFFFAOYSA-N,MOLYUUQPKIPDRW,CSc1ccccc1NC(=O)c1ccoc1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.6479820013046265
MOMYHGFZBDBZFM-UHFFFAOYSA-N,MOMYHGFZBDBZFM,CN(C)c1c2ccccc2nc2c(F)c(F)c(F)c(F)c12,geom_drugs,True,batch3,0.8665390610694885,0.1462839096784591,0.1526320725679397,0.6188098788261414
MOQSQIIRERDFDG-UHFFFAOYSA-N,MOQSQIIRERDFDG,Cc1ccc(NC(=O)c2ccccn2)c(Br)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MPAIHQCCOOPREO-UHFFFAOYSA-N,MPAIHQCCOOPREO,O=C(Nc1nc2ccccc2s1)C1CCCO1,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.1187980100512504
MPEOQDWRNNKKCP-UHFFFAOYSA-N,MPEOQDWRNNKKCP,CCSC(=Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch3,0.3510026037693023,0.0,0.0,0.1697277128696441
MPGSZAWAWIUJLX-UHFFFAOYSA-N,MPGSZAWAWIUJLX,Cc1ccc(Sc2ccc(N)cc2C#N)cc1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.4095015823841095
MPJGCTCFSMTLIU-UHFFFAOYSA-N,MPJGCTCFSMTLIU,CC1CN(C2=Nc3cccc4cccc2c34)CC(C)O1,geom_drugs,True,batch3,0.8276538848876953,0.0085871638730168,0.1610199511051178,0.0731457769870758
MPKCTYCUBUKBLY-UHFFFAOYSA-N,MPKCTYCUBUKBLY,Cn1c(C(O)c2ccc(Cl)cc2)nc(Cl)c1Cl,geom_drugs,True,batch3,0.9070757627487184,0.0,0.0,0.8107264041900635
MPMDIZDEKJRYPZ-UHFFFAOYSA-N,MPMDIZDEKJRYPZ,NC(=O)C1CC12c1ccccc1-c1ccccc12,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.6222679615020752
MPOQIRAADPDYIU-UHFFFAOYSA-N,MPOQIRAADPDYIU,O=C(NNc1ccccc1F)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MPRJIKVWZFIPSU-UHFFFAOYSA-N,MPRJIKVWZFIPSU,CNC(=O)c1nn(-c2ccccc2)ccc1=O,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.5857926607131958
MPUOVBFEKQXBKX-UHFFFAOYSA-N,MPUOVBFEKQXBKX,CCCCc1cc(=O)oc2cc(C)cc(O)c12,geom_drugs,True,batch3,0.9929835200309752,0.0201723929494619,0.0458776168525218,0.3058618605136871
MPWUJYHWSMZLRJ-UHFFFAOYSA-N,MPWUJYHWSMZLRJ,Cc1ccc(NC(=O)c2cccnc2)cc1C,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.3550957143306732
MQHSXBDUDDFZEO-UHFFFAOYSA-N,MQHSXBDUDDFZEO,CC(C)C1NC(=S)N(Cc2ccccc2)C1=O,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.7142189145088196
MQSASOKDPIMRFE-UHFFFAOYSA-N,MQSASOKDPIMRFE,CN=Cc1c(NC)nc2c(C)cccn2c1=O,geom_drugs,True,batch3,0.8195165395736694,0.0299162603914737,0.1382716000080108,0.5857266783714294
MQWQNPZAARADES-UHFFFAOYSA-N,MQWQNPZAARADES,Cc1ccccc1C(=O)Nc1ccc(Cl)cn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MREFUXQLNNUUNV-UHFFFAOYSA-N,MREFUXQLNNUUNV,COC(=O)c1c(-c2ccc(C)cc2)csc1N,geom_drugs,True,batch3,1.0,0.0182314570993185,0.0455105602741241,0.1488110423088073
MREPABCFVPWLHL-LZYBPNLTSA-N,MREPABCFVPWLHL,Fc1cccc(F)c1/C=N/Nc1ccccn1,geom_drugs,True,batch3,0.795209527015686,0.0,0.0,0.7221338152885437
MRSSSKCPJCQJLO-UHFFFAOYSA-N,MRSSSKCPJCQJLO,O=C1C(O)CC2c3ccccc3CC3(CCCC3)N12,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.5449986457824707
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MSNRBTQTBPTJLA-UHFFFAOYSA-N,MSNRBTQTBPTJLA,Cc1cc(C)c2sc(NC(=O)C3CC3)nc2c1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.8210924863815308
MSOKXELFIUEJIB-UHFFFAOYSA-N,MSOKXELFIUEJIB,CCOc1ccc(C(F)(F)F)cc1NC(C)=O,geom_drugs,True,batch3,0.7461751699447632,0.0052473964169621,0.0115260845050215,0.5814292430877686
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MTGUYKMVEUMQQY-UHFFFAOYSA-N,MTGUYKMVEUMQQY,FC(F)(F)C1=CC(c2ccccc2)=NCCN1,geom_drugs,True,batch3,0.9192217588424684,0.0021868743933737,0.0095775621011853,0.4553090035915375
MTGYYBOADJNISY-UHFFFAOYSA-N,MTGYYBOADJNISY,COc1ccc2nc(NC3=NCCC3)sc2c1,geom_drugs,True,batch3,0.8195165395736694,0.1708342432975769,0.1718244850635528,0.6363967061042786
MTIQOUFDGBZFRG-UHFFFAOYSA-N,MTIQOUFDGBZFRG,Fc1cc2[nH]c(=S)[nH]c2c(Br)c1N1CCSCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5348442792892456
MTRVLXNXXKNLTB-UHFFFAOYSA-N,MTRVLXNXXKNLTB,CC1(C)CC2(C)Nc3ccccc3N2C(=S)N1,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.1097700595855712
MTTRFZQQCCNCFR-UHFFFAOYSA-N,MTTRFZQQCCNCFR,CC(C)Cc1c2c([nH]c(=S)c1C#N)CCCC2,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.0
MTUZLFBKKNTLNL-UHFFFAOYSA-N,MTUZLFBKKNTLNL,CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.2634005844593048
MUADWFSXXPVRAV-UHFFFAOYSA-N,MUADWFSXXPVRAV,S=C1NC2(CCCCC2)NN1c1ccccc1,geom_drugs,True,batch3,0.8754721879959106,0.0,0.0,0.5807091593742371
MUJSOOINJUNXNQ-UHFFFAOYSA-N,MUJSOOINJUNXNQ,COc1ccccc1NC(=O)Cc1cccs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4281217157840729
MUKWJSQFTHWFJN-UHFFFAOYSA-N,MUKWJSQFTHWFJN,CSC1=NCCN1C(=O)Cc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0348448380827903,0.0823209881782531,0.7233067154884338
MUMLJJBCDLNKTP-LCYFTJDESA-N,MUMLJJBCDLNKTP,Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.6028594970703125
MUNIDLZYEUSQHK-UHFFFAOYSA-N,MUNIDLZYEUSQHK,Cc1cc(C(=O)Nc2ccc(F)cc2C)cs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4978547692298889
MUNLQFUQFAFAMP-UHFFFAOYSA-N,MUNLQFUQFAFAMP,CC1C(=O)Nc2ccccc2N1C(=O)C1CC1,geom_drugs,True,batch3,0.6979365348815918,0.0,0.0,0.1383813321590423
MUQFKVHUWFVRDB-UHFFFAOYSA-N,MUQFKVHUWFVRDB,O=C(Nc1cccnc1)Nc1ccccc1Cl,geom_drugs,True,batch3,0.5463443398475647,0.0407356135547161,0.0426052995026111,0.4734220504760742
MUXIHWSKWVKXKA-UHFFFAOYSA-N,MUXIHWSKWVKXKA,O=C(COc1ccc(F)c(Cl)c1)c1ccc[nH]1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
MVVCPEOQKNHPJR-UHFFFAOYSA-N,MVVCPEOQKNHPJR,O=C(c1cc2ccccc2cc1O)N1CCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.756778359413147
MVWHUWWTGTXJDZ-UHFFFAOYSA-N,MVWHUWWTGTXJDZ,Cc1cccc(C2NC(=O)c3ccccc3O2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7804595232009888
MWAGQRLEBNHEKW-UHFFFAOYSA-N,MWAGQRLEBNHEKW,O=C1CC2(CCCCC2)Oc2ccc(O)cc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.7551775574684143
MWDXCMRAXBNEEH-UHFFFAOYSA-N,MWDXCMRAXBNEEH,CN1c2cccc3cccc(c23)N(C)C1(C)C,geom_drugs,True,batch3,0.5763565301895142,0.0,0.0,0.3963157832622528
MWYGJDFNODCTNT-VIZOYTHASA-N,MWYGJDFNODCTNT,Cc1ccc(/C=N/Nc2ccc(F)cc2F)s1,geom_drugs,True,batch3,0.991767406463623,0.0,0.0,0.0382608771324157
MXFQXNGGKQIADV-UHFFFAOYSA-N,MXFQXNGGKQIADV,Cc1ccc(Oc2ccccc2)c(NC=O)c1,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.5025054812431335
MXJGARSROPGHIM-UHFFFAOYSA-N,MXJGARSROPGHIM,CC1CCCN(c2c3c(nc4ccccc24)CCCC3)C1,geom_drugs,True,batch3,0.6938678622245789,0.1292942762374878,0.1516156792640686,0.5415547490119934
MXLZLQZCSXGFTR-WQLSENKSSA-N,MXLZLQZCSXGFTR,Cc1ccc2c(c1)/C(=C/c1ccco1)C(=O)N2,geom_drugs,True,batch3,0.9410965442657472,0.0,0.0,0.3999966979026794
MXWXHUQEYVDWTF-UHFFFAOYSA-N,MXWXHUQEYVDWTF,Cc1ccc(Cl)cc1NC(=O)Nc1cccs1,geom_drugs,True,batch3,0.8333140015602112,0.0398467779159545,0.0422704257071018,0.44637331366539
MXYKBUGEZHESBA-UHFFFAOYSA-N,MXYKBUGEZHESBA,O=C(NC1CC1)c1ccc2c3c(cccc13)CC2,geom_drugs,True,batch3,0.6979365348815918,0.0,0.0,0.5206066370010376
MYGYHBKWPSVDIW-UHFFFAOYSA-N,MYGYHBKWPSVDIW,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccccc1Cl,geom_drugs,True,batch3,0.6205264925956726,0.0053514647297561,0.0107532432302832,0.0
MYHFRQGGHKYKJB-UHFFFAOYSA-N,MYHFRQGGHKYKJB,Cc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
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MYRZAXJJKWBAQH-UHFFFAOYSA-N,MYRZAXJJKWBAQH,CN(C)C1=NCCN1CCc1cccc(F)c1,geom_drugs,True,batch3,1.0,0.0321556963026523,0.046234592795372,0.5113731026649475
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MZPYLXKRBJRNSK-UHFFFAOYSA-N,MZPYLXKRBJRNSK,COc1cccc2c3c(c(C)nc12)CC(C)O3,geom_drugs,True,batch3,0.8195165395736694,0.0442051216959953,0.1579522788524627,0.2984103858470917
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NAOKBAGYTAYJJY-UHFFFAOYSA-O,NAOKBAGYTAYJJY,C[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.0381582640111446,0.1461451649665832,0.4085749387741089
NAQXDYZMZOAQDQ-UHFFFAOYSA-N,NAQXDYZMZOAQDQ,NC(=O)C1C(c2ccccc2)=C1c1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.7340335845947266
NAUIKHQOPHSUKM-UHFFFAOYSA-N,NAUIKHQOPHSUKM,Cc1ccc(C2NC(=O)c3ccccc3O2)cc1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.1332142651081085
NAYNCZOJDWVGEP-UHFFFAOYSA-N,NAYNCZOJDWVGEP,O=C1Nc2ccc(Br)cc2C1(O)c1ccccc1,geom_drugs,True,batch3,0.7709025740623474,0.0,0.0,0.3950170278549194
NBDOSEUNJLCDLN-UHFFFAOYSA-N,NBDOSEUNJLCDLN,Cc1cc(N)ccc1NC(=O)c1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.324567586183548
NBDZPWNUNWWNAD-UHFFFAOYSA-N,NBDZPWNUNWWNAD,Cc1ccc2c3c([nH]c2c1)C(=O)CC(C)(C)S3,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.0
NBFVHUUXPNDPDO-UHFFFAOYSA-N,NBFVHUUXPNDPDO,O=C(Nc1ccc(O)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.581203281879425
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NBVFQUYAOPQBOU-UHFFFAOYSA-N,NBVFQUYAOPQBOU,Cc1ccc(C)n1NC(=O)c1ccccc1O,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.5775590538978577
NBVKAVYMVDWKFV-UHFFFAOYSA-N,NBVKAVYMVDWKFV,Cn1cccc1C1(C(F)(F)F)NCCNC1=O,geom_drugs,True,batch3,1.0,0.0069395257160067,0.0139212002977728,0.0
NBZILZXGZSMHFY-UHFFFAOYSA-N,NBZILZXGZSMHFY,c1cnc(NC2C3CC4CC(C3)CC2C4)nc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2140036821365356
NCPIMZDJJZLMCF-UHFFFAOYSA-N,NCPIMZDJJZLMCF,CCN(C(=O)Nc1ccccc1)c1ccccc1,geom_drugs,True,batch3,1.0,0.0217497032135725,0.0435358062386512,0.0
NCYUFLGJDOLIIV-UHFFFAOYSA-N,NCYUFLGJDOLIIV,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1N,geom_drugs,True,batch3,1.0,0.0,0.0,0.8409666419029236
NDLHDOXPPFPXPT-UHFFFAOYSA-N,NDLHDOXPPFPXPT,COC(=O)c1c(-c2cccc(C)c2)csc1N,geom_drugs,True,batch3,0.9192217588424684,0.042885597795248,0.0464723445475101,0.7433979511260986
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NDSFMEYOPPFZIW-UHFFFAOYSA-N,NDSFMEYOPPFZIW,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0046864226460456,0.011249884031713,0.098658949136734
NDTTVQJRZOMEFE-UHFFFAOYSA-N,NDTTVQJRZOMEFE,c1ccc2c(c1)CCc1c-2nc2ccccc2c1N1CCOCC1,geom_drugs,True,batch3,1.0,0.0302343275398015,0.1370003968477249,0.2065584808588028
NDUXVALEWVMJDR-UHFFFAOYSA-N,NDUXVALEWVMJDR,Cc1ccccc1S(=O)(=O)Nc1cccnc1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.2844851613044739
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NDWINFPHYMTYQO-UHFFFAOYSA-N,NDWINFPHYMTYQO,CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)ccc1c32,geom_drugs,True,batch3,0.1256486922502517,0.0,0.0,0.0020955225918442
NDZFRTPFSKCECT-UHFFFAOYSA-N,NDZFRTPFSKCECT,CC(=O)CC(=O)Nc1cccc2c1CCCC2,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.0
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NEQZEVOPIKSAJP-RAXLEYEMSA-N,NEQZEVOPIKSAJP,COc1ccccc1/C=C1\C(=O)Nc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.7684624791145325
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NGJLOFCOEOHFKQ-VMPITWQZSA-N,NGJLOFCOEOHFKQ,O=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2)S1,geom_drugs,True,batch3,0.9151530861854552,0.0035502081736922,0.0111813712865114,0.3963727951049804
NGKQAKPIDAELBZ-WAPJZHGLSA-N,NGKQAKPIDAELBZ,CN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S,geom_drugs,True,batch3,0.896551251411438,0.0,0.0,0.3483028709888458
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NHDDSQVHNJZCFA-UHFFFAOYSA-N,NHDDSQVHNJZCFA,Cc1nc(Cl)c2c(n1)NC1=C(O2)C(=O)CCC1,geom_drugs,True,batch3,0.7554835677146912,0.0,0.0,0.0
NHESABHACNFJOA-UHFFFAOYSA-O,NHESABHACNFJOA,CC[NH+]1CCn2c3c(c4cc(Cl)ccc42)CCCC31,geom_drugs,True,batch3,0.85518878698349,0.0226964205503463,0.1296210289001464,0.5078639388084412
NHIGTVSETGMQLC-UHFFFAOYSA-N,NHIGTVSETGMQLC,CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1,geom_drugs,True,batch3,1.0,0.0633681863546371,0.1317338198423385,0.2434451580047607
NHNYREKBGAZJQZ-UHFFFAOYSA-N,NHNYREKBGAZJQZ,S=C1Nc2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.5258676409721375
NHXKBWDWRQKPLQ-UHFFFAOYSA-N,NHXKBWDWRQKPLQ,CC1CCc2c(nc3sc4c(c3c2N)CCCC4)C1,geom_drugs,True,batch3,0.8495286703109741,0.0401731394231319,0.1709597259759903,0.0
NHZJPYQLZMECFJ-UHFFFAOYSA-N,NHZJPYQLZMECFJ,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,geom_drugs,True,batch3,0.7692810893058777,0.0,0.0,0.4667771160602569
NIGIWYGQQJWVST-FMIVXFBMSA-N,NIGIWYGQQJWVST,O=C1/C(=C/c2ccc(O)cc2)COc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0092265717685222
NIHBGKWUSHKFSP-UHFFFAOYSA-N,NIHBGKWUSHKFSP,CNc1ccc2c3c(cccc13)C(=O)N(C)C2=O,geom_drugs,True,batch3,0.520400881767273,0.0,0.0,0.7288209795951843
NIPYHMPCDVJZQR-UHFFFAOYSA-N,NIPYHMPCDVJZQR,Fc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.9748938679695128
NIQANWYLZAOWCD-UHFFFAOYSA-N,NIQANWYLZAOWCD,O=C(Nc1ccccc1Cl)c1ccccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.234830304980278
NIROEMKUMMZZRN-UHFFFAOYSA-N,NIROEMKUMMZZRN,COc1nccc(Nc2ccccc2)c1C#N,geom_drugs,True,batch3,1.0,0.0,0.0,0.3320987820625305
NJDIEIORNWTNLS-UHFFFAOYSA-N,NJDIEIORNWTNLS,CN1CCCN(C(=O)c2c(F)cccc2Cl)CC1,geom_drugs,True,batch3,1.0,0.0968309491872787,0.1299549490213394,0.6933082938194275
NJIHDHXJLLDNCY-UHFFFAOYSA-N,NJIHDHXJLLDNCY,O=C1Cc2ccccc2C(c2ccc(Cl)cc2Cl)N1,geom_drugs,True,batch3,0.8689863085746765,0.0,0.0,0.0
NJOKLWKXDKSILB-UHFFFAOYSA-N,NJOKLWKXDKSILB,O=C(Nc1c(F)cc(F)cc1Br)c1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
NJZHEQOUHLZCOX-FTLRAWMYSA-N,NJZHEQOUHLZCOX,Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.7512869238853455
NJZHEQOUHLZCOX-WOSRLPQWSA-N,NJZHEQOUHLZCOX,Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.7512869238853455
NKLQTEVEGVFUQY-UHFFFAOYSA-N,NKLQTEVEGVFUQY,O=C(NCCc1ccccc1)c1ccccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.4721052646636963
NKLXRUAYONFDTF-KHPPLWFESA-N,NKLXRUAYONFDTF,CC/C(=C/c1sc2ccccc2[n+]1CC)SC,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
NKTAIXUWRAJQFA-UHFFFAOYSA-N,NKTAIXUWRAJQFA,CC(=O)Oc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch3,0.7935730814933777,0.0424761772155761,0.042654950171709,0.5839823484420776
NKYTYTLACSUEFK-UHFFFAOYSA-O,NKYTYTLACSUEFK,[NH3+]CCOc1ccccc1Cc1ccccc1,geom_drugs,True,batch3,1.0,0.0043679676018655,0.1561858355998993,0.381817489862442
NLDUUGHKVZWZCU-UHFFFAOYSA-N,NLDUUGHKVZWZCU,COc1ccccc1Oc1cc(F)nc(N)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2727629840373993
NLKVUWURUUEGKV-UHFFFAOYSA-N,NLKVUWURUUEGKV,CN1CC(C#N)C2(O)c3ccccc3CCC2C1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.2670692503452301
NLNATMYORVUROW-UHFFFAOYSA-N,NLNATMYORVUROW,O=C1N2c3ccccc3CCc3cccc(c32)C1(O)C(F)(F)F,geom_drugs,True,batch3,0.6719930768013,7.754219950584229e-06,0.0109305139631032,0.0
NLOAXZFZIURKOM-UHFFFAOYSA-N,NLOAXZFZIURKOM,S=C1NCCc2ccccc2C1c1ccccc1Cl,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.7882958650588989
NLPVJXFOKCOJJY-UHFFFAOYSA-N,NLPVJXFOKCOJJY,Fc1cccc(C2NN=C(c3ccccc3)S2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6993512511253357
NMPULLSOELSTKH-UHFFFAOYSA-N,NMPULLSOELSTKH,C#CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch3,1.0,0.0636567398905754,0.0639869198203086,0.0
NNBCJSIAXXSBNX-UHFFFAOYSA-N,NNBCJSIAXXSBNX,c1ccc(C2Nc3ccccc3C3OCCCC23)cc1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.0
NNEFNYGWERKTPH-UHFFFAOYSA-N,NNEFNYGWERKTPH,CCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch3,0.833734393119812,0.0039581106975674,0.0126891294494271,0.8244160413742065
NNFDXQXYZRDCQX-UHFFFAOYSA-N,NNFDXQXYZRDCQX,Cc1ccc(C)c2sc(NC(=O)C3CC3)nc12,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.0
NNFKSQCOCLHUGY-UHFFFAOYSA-N,NNFKSQCOCLHUGY,O=C(Nc1ccc(Br)cc1F)c1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
NNHBHBHICWBVRN-UHFFFAOYSA-N,NNHBHBHICWBVRN,O=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CC1,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.5276845693588257
NNJGVGOWGZPDBL-UHFFFAOYSA-N,NNJGVGOWGZPDBL,CC(Cc1ccccc1)C(=O)Nc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4642073810100555
NNPJRQAMPDAAGM-UHFFFAOYSA-N,NNPJRQAMPDAAGM,O=C(CN1CCCC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch3,1.0,0.0397218875586986,0.1090024411678314,0.0
NOCNRSXZPFJMMC-UHFFFAOYSA-N,NOCNRSXZPFJMMC,O=C(Nc1ccc(F)cc1F)c1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
NOPKFXHQVXSWBL-UHFFFAOYSA-N,NOPKFXHQVXSWBL,FC(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1,geom_drugs,True,batch3,0.8195165395736694,0.0001666245516389,0.0095949647948145,0.0947525426745414
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NPAGDVCDWIYMMC-IZPLOLCNSA-N,NPAGDVCDWIYMMC,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,geom_drugs,True,batch3,1.0,0.0,0.0,0.1529795825481414
NPCGQMDRXCHFDL-UHFFFAOYSA-N,NPCGQMDRXCHFDL,CC(C)(C)N1OC2CC1c1nc3ccccc3n1C2,geom_drugs,True,batch3,1.0,0.0336585938930511,0.1918999999761581,0.0
NPGRAIIBMVPZHD-UHFFFAOYSA-N,NPGRAIIBMVPZHD,CS(=O)(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch3,0.4985260963439941,0.0,0.0,0.0
NPYSSQZXRXNSQT-UITAMQMPSA-N,NPYSSQZXRXNSQT,Cc1cc(/C=C2\SC(=S)NC2=O)cc(C)c1O,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.0
NQBLUSDNVGJHJX-GQCTYLIASA-N,NQBLUSDNVGJHJX,O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc[nH]1,geom_drugs,True,batch3,1.0,0.0,0.0,0.8294636607170105
NQBWPHPQRWUHIW-UHFFFAOYSA-N,NQBWPHPQRWUHIW,CC(C)c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3917791843414306
NQIAHIYKUSXOLP-UHFFFAOYSA-N,NQIAHIYKUSXOLP,CCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch3,0.468513935804367,0.0,0.0,0.0
NQJJWXXEVSSCRP-UHFFFAOYSA-N,NQJJWXXEVSSCRP,O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F,geom_drugs,True,batch3,0.7721186280250549,0.0078800991177558,0.0207847543060779,0.7092353105545044
NQLQTWGITUWPBT-UHFFFAOYSA-N,NQLQTWGITUWPBT,CCCCn1c2c(c(=N)c3ccccc31)CCC2,geom_drugs,True,batch3,0.5722878575325012,0.0049323565326631,0.1527878046035766,0.0
NRCWMRBKHVZROJ-UHFFFAOYSA-N,NRCWMRBKHVZROJ,OC12CCCCC1C(c1ccccc1)NCC2,geom_drugs,True,batch3,0.8714034557342529,0.0468608736991882,0.1436738818883896,0.2380591928958892
NRFVKWMXTVMTKQ-UHFFFAOYSA-N,NRFVKWMXTVMTKQ,CCC(=O)N1CCN=C1SCc1ccccc1,geom_drugs,True,batch3,1.0,0.0761641040444374,0.0772241801023483,0.403164654970169
NSBYJLRIIOPSLH-UHFFFAOYSA-N,NSBYJLRIIOPSLH,O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc21,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.2436150461435318
NSDKIRMVHAJUHF-XNTDXEJSSA-N,NSDKIRMVHAJUHF,Cc1ccc(Oc2ccccc2/C=N/O)cc1,geom_drugs,True,batch3,1.0,0.0030755726620554,0.1439746022224426,0.0
NSLDQSFCTBXSAU-UHFFFAOYSA-N,NSLDQSFCTBXSAU,Cc1cc(C(F)(F)F)c2c(n1)sc1c(O)cc(=O)[nH]c12,geom_drugs,True,batch3,0.3988208770751953,8.077139500528574e-05,0.0109908664599061,0.0
NSQCHYBQXPMOKS-UHFFFAOYSA-N,NSQCHYBQXPMOKS,O=C(CCl)Nc1ccccc1Sc1ccccc1,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.0131052592769265
NSSDPEMRBJPBTO-UHFFFAOYSA-N,NSSDPEMRBJPBTO,CN1CCN(c2ccc3nccnc3c2)CC1,geom_drugs,True,batch3,1.0,0.0089055392891168,0.1398858428001403,0.269366055727005
NSVGOUMJUPQQKS-UHFFFAOYSA-N,NSVGOUMJUPQQKS,CC1(C)CC(=O)C=C(Nc2ccccc2F)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6236693263053894
NTACNXAPWZLEEF-UHFFFAOYSA-N,NTACNXAPWZLEEF,Cc1nc2ccc(C(=O)O)cc2c2c1CC(C)S2,geom_drugs,True,batch3,0.6679243445396423,0.080095961689949,0.1541246175765991,0.4932920932769775
NTDPONOQVIHJEB-UHFFFAOYSA-N,NTDPONOQVIHJEB,COc1ccc(C(=O)Nc2ccccc2F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4941099882125854
NTKGIURAKHGXKW-UHFFFAOYSA-N,NTKGIURAKHGXKW,CSc1ccccc1NC(=O)c1cccnc1,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.2648911476135254
NTXSPRJKBTTXPB-UHFFFAOYSA-N,NTXSPRJKBTTXPB,O=[N+]([O-])c1cnccc1Nc1cccc(F)c1,geom_drugs,True,batch3,1.0,0.0282577984035015,0.0527120269834995,0.5828952789306641
NTZKQWOJFPDJLD-UHFFFAOYSA-N,NTZKQWOJFPDJLD,O=C(c1ccncc1)C12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch3,1.0,0.0770065858960151,0.1546346396207809,0.0324135050177574
NUDBAUWWKREJBT-UHFFFAOYSA-O,NUDBAUWWKREJBT,Clc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,0.8592575192451477,0.0041014458984136,0.0496747158467769,0.214621365070343
NUFCOZJTDHUROG-UHFFFAOYSA-N,NUFCOZJTDHUROG,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C(F)(F)F,geom_drugs,True,batch3,0.6679243445396423,0.0328592397272586,0.0331077761948108,0.0
NUNSXOVYKBRABQ-UHFFFAOYSA-N,NUNSXOVYKBRABQ,CC(C(=O)NC1=NCCS1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,1.0,0.0037239463999867,0.0111773693934082,0.1824951618909835
NUTNKVRWKJUGKF-UHFFFAOYSA-N,NUTNKVRWKJUGKF,Cc1c(Cl)cccc1NC(=O)C1CCCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5546074509620667
NUXINGDXDJVEGV-UHFFFAOYSA-N,NUXINGDXDJVEGV,CN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1,geom_drugs,True,batch3,0.9589627385139464,0.0,0.0,0.6333377957344055
NUZWLKWWNNJHPT-UHFFFAOYSA-N,NUZWLKWWNNJHPT,O=C1c2c(O)cccc2Cc2cccc(O)c21,geom_drugs,True,batch3,1.0,0.0,0.0,0.9814272522926332
NVFZAIMPKZOPIH-UHFFFAOYSA-N,NVFZAIMPKZOPIH,CC1CCCCN1C(=S)NCc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
NVKAWKQGWWIWPM-ABEVXSGRSA-N,NVKAWKQGWWIWPM,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch3,1.0,0.0,0.0,0.956564962863922
NVKGJHAQGWCWDI-UHFFFAOYSA-N,NVKGJHAQGWCWDI,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,geom_drugs,True,batch3,0.520400881767273,0.0021375957876443,0.012153991498053,0.3078818321228027
NVMGTUCOAQKLLO-DLBZAZTESA-O,NVMGTUCOAQKLLO,C[NH+]1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3,geom_drugs,True,batch3,0.5763565301895142,0.117796704173088,0.1181210577487945,0.634387195110321
NVNWFMDMGZSJLR-CXUHLZMHSA-N,NVNWFMDMGZSJLR,O/N=C/c1ccccc1OCc1ccccc1F,geom_drugs,True,batch3,0.7964256405830383,0.0380643457174301,0.1473846286535263,0.5152136087417603
NVUHOIBRJLGISV-UHFFFAOYSA-N,NVUHOIBRJLGISV,CCCNC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.8235852122306824,0.0016287061152979,0.0107584223151206,0.51083904504776
NVVPMSOIFSLWPA-UHFFFAOYSA-N,NVVPMSOIFSLWPA,O=C(Nc1ccccc1Cl)OC1CCCCC1,geom_drugs,True,batch3,0.9751774072647096,0.0226265918463468,0.0452532768249511,0.0
NWAJDVMWPBESDK-UHFFFAOYSA-N,NWAJDVMWPBESDK,O=C1CCCN=C(Nc2ccc(F)c(Cl)c2)S1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.0
NWEBNKIPPPLMNS-UHFFFAOYSA-N,NWEBNKIPPPLMNS,CN(C)c1cc[n+](Cc2c(Cl)cccc2Cl)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6819031238555908
NWLFZHYCNFISPX-UHFFFAOYSA-N,NWLFZHYCNFISPX,CC12CN3CC(C)(CN(C1)C3c1cccs1)C2O,geom_drugs,True,batch3,1.0,0.0,0.0,0.4420414865016937
NWMOJBLCQMUUTA-SXGWCWSVSA-N,NWMOJBLCQMUUTA,CC1(C)Cc2c(ccc3ccccc23)/C(=C/C#N)N1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.6533979177474976
NWVNXDKZIQLBNM-UHFFFAOYSA-N,NWVNXDKZIQLBNM,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,geom_drugs,True,batch3,0.9711086750030518,0.0046993056312203,0.1506275236606598,0.3075497448444366
NWXCQMMFAILWMG-UHFFFAOYSA-N,NWXCQMMFAILWMG,O=C(NCc1ccco1)c1c(F)cccc1Cl,geom_drugs,True,batch3,0.9318031668663024,0.0,0.0,0.0
NWYOXTXLCOKUMR-UHFFFAOYSA-N,NWYOXTXLCOKUMR,O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O,geom_drugs,True,batch3,0.3688087165355682,0.0,0.0,0.5863584876060486
NWZAUKPEJKZNCA-UHFFFAOYSA-N,NWZAUKPEJKZNCA,Cc1ccccc1NC(=S)Nc1ccccn1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.5654958486557007
NXEMGEORMSAQQR-UHFFFAOYSA-N,NXEMGEORMSAQQR,CC1CCCCC1Nc1ncnc2sccc12,geom_drugs,True,batch3,1.0,0.0,0.0,0.1519080996513366
NXLJWTIDBNNMJC-UHFFFAOYSA-N,NXLJWTIDBNNMJC,CN(C)c1ccc(C(=S)N2CCCCC2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3895180821418762
NXPXTHPLHCNMOJ-UHFFFAOYSA-N,NXPXTHPLHCNMOJ,O=C1Nc2ccccc2C1=Nc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6048559546470642
NXVGCQMTCFAZBR-UHFFFAOYSA-O,NXVGCQMTCFAZBR,O=C(C[n+]1ccccc1)Nc1ccccc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.4228869974613189
NYDKCMDEOKOGOU-UHFFFAOYSA-N,NYDKCMDEOKOGOU,O=C(C1CC1)N1CCc2[nH]c3ccccc3c2C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
NYGFBJCVDKYETM-UHFFFAOYSA-N,NYGFBJCVDKYETM,Cc1cc(C)cc(Oc2ccccc2CO)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.601799488067627
NYJRVHSLOMBXHM-UHFFFAOYSA-N,NYJRVHSLOMBXHM,Cc1c(C)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-],geom_drugs,True,batch3,0.6707769632339478,0.003853250760585,0.1793995350599289,0.3731906116008758
NYNZWVCNZOWMGG-UHFFFAOYSA-O,NYNZWVCNZOWMGG,CC1(C)Cc2c(sc3c2C2=NCC[NH+]2C=N3)CS1,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.5330485105514526
NYOBKFJKAKPGJL-UHFFFAOYSA-O,NYOBKFJKAKPGJL,C=CC[n+]1c(C)csc1Nc1ccc(C)cc1,geom_drugs,True,batch3,1.0,0.1039847955107688,0.1045011281967163,0.61834716796875
NYPITPCQRZVHMH-UHFFFAOYSA-N,NYPITPCQRZVHMH,Fc1ccc(NC(=S)N2CCOCC2)c(F)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
NYZBXFRUFOCELN-UHFFFAOYSA-N,NYZBXFRUFOCELN,CC(C)(C)c1cc(C(=S)N2CCCC2)cc(C(C)(C)C)c1O,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.3121829926967621
NZCPOWKQXJUSKP-GQCTYLIASA-N,NZCPOWKQXJUSKP,O=C(/C=C/c1cccs1)c1cc(Cl)ccc1O,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.0
NZIOLOIADHBHOD-UHFFFAOYSA-N,NZIOLOIADHBHOD,O=C(Nc1ccccc1)Oc1cccc(Br)c1,geom_drugs,True,batch3,0.7935730814933777,0.020928906276822,0.0463585443794727,0.0
NZLVRVYNQYGMAB-UHFFFAOYSA-O,NZLVRVYNQYGMAB,C[NH+]1CCC(=C2c3ccccc3Sc3ccccc32)CC1,geom_drugs,True,batch3,0.927359104156494,0.0657437816262245,0.1347160637378692,0.7177851796150208
NZOXBWNGOPAGPD-UHFFFAOYSA-N,NZOXBWNGOPAGPD,O=C(NCc1ccccc1)c1ccc(F)c(F)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
NZWXOWUIMBDPNR-UHFFFAOYSA-N,NZWXOWUIMBDPNR,O=C(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1,geom_drugs,True,batch3,1.0,0.0396477542817592,0.1084871515631675,0.2986547946929931
OAAVWHUTJIJKOU-UHFFFAOYSA-N,OAAVWHUTJIJKOU,COc1cccc(C(=O)Nc2ccccc2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
OANXXTMLJZRREF-UHFFFAOYSA-N,OANXXTMLJZRREF,O=C(Nc1ccc2c(c1)CCC2)C1CCCO1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.4290793538093567
OATPKXFBVODQMQ-UHFFFAOYSA-N,OATPKXFBVODQMQ,COc1ccccc1N1CC(C)C(=O)NC1=S,geom_drugs,True,batch3,1.0,0.0,0.0,0.3749332427978515
OBMLHUPNRURLOK-XGRAFVIBSA-N,OBMLHUPNRURLOK,C[C@]12C[C@H]3S[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch3,1.0,0.0,0.0,0.962222158908844
OBQJVYAELQGLJJ-UHFFFAOYSA-N,OBQJVYAELQGLJJ,O=C(NC(=S)Nc1ccccc1)c1cccs1,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.7706807851791382
OBRGWSMLHPWHSI-UHFFFAOYSA-N,OBRGWSMLHPWHSI,Oc1cccc2ccc(N3CCOCC3)nc12,geom_drugs,True,batch3,0.9232904314994812,0.0,0.0,0.0
OBUPQLXMXQOBOC-UHFFFAOYSA-N,OBUPQLXMXQOBOC,CCCn1c2c(c(=N)c3c1CCC3)CCCC2,geom_drugs,True,batch3,0.7498234510421753,0.0047981953248381,0.1512333005666732,0.0
OBZDBNGLRZQMKD-UHFFFAOYSA-N,OBZDBNGLRZQMKD,Cc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.3918519616127014
OCBZOEJCKOSZOR-UHFFFAOYSA-N,OCBZOEJCKOSZOR,O=C(Nc1cnccn1)Nc1ccccc1Cl,geom_drugs,True,batch3,0.7814270853996277,0.0425967052578926,0.0426058992743492,0.4924513399600982
OCCFEBWVHBNQGE-UHFFFAOYSA-N,OCCFEBWVHBNQGE,Cn1nc(C(=O)NC(C)(C)C)c2ccccc21,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.4192087054252624
OCHXQKDWNREAJT-UHFFFAOYSA-N,OCHXQKDWNREAJT,Cc1ccc(C(=O)c2cc(Br)ccc2N)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6681002974510193
OCJSLYFNHADSHA-UHFFFAOYSA-N,OCJSLYFNHADSHA,Nc1nc(=S)[nH]c2c1C1(CCCC1)Cc1ccccc1-2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.5680448412895203
OCLCPTGVDIVQKO-UHFFFAOYSA-N,OCLCPTGVDIVQKO,CN1CCCCc2c1nc1c(c2N)CCCC1,geom_drugs,True,batch3,1.0,0.1518001705408096,0.1612746715545654,0.3654963076114654
ODBXCYFSKSAVDY-UHFFFAOYSA-O,ODBXCYFSKSAVDY,CC1C(=O)CC(c2ccco2)[NH2+]C1c1ccco1,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.4786573946475982
ODBZGVNPNRYIIU-UHFFFAOYSA-N,ODBZGVNPNRYIIU,CC(=O)Nc1cc(-c2ccccc2)ccc1O,geom_drugs,True,batch3,1.0,0.0,0.0,0.2592865526676178
ODCHTCODQLEAGG-UHFFFAOYSA-N,ODCHTCODQLEAGG,CCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.3734333515167236
ODDHBYXHXZCAGQ-UHFFFAOYSA-N,ODDHBYXHXZCAGQ,COC(=O)c1ccccc1Nc1ccccc1,geom_drugs,True,batch3,0.8195165395736694,0.0168431978672742,0.0469784922897815,0.6623179316520691
ODNMTXWVAZKNSM-UHFFFAOYSA-N,ODNMTXWVAZKNSM,N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCC2,geom_drugs,True,batch3,0.5970152020454407,0.0,0.0,0.3953249156475067
ODQWQRRAPPTVAG-BOPFTXTBSA-O,ODQWQRRAPPTVAG,C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21,geom_drugs,True,batch3,1.0,0.0056591276079416,0.1340379565954208,0.0
ODQWQRRAPPTVAG-GZTJUZNOSA-O,ODQWQRRAPPTVAG,C[NH+](C)CC/C=C1\c2ccccc2COc2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0618036054074764,0.1236875876784324,0.6219159960746765
ODQWQRRAPPTVAG-UHFFFAOYSA-O,ODQWQRRAPPTVAG,C[NH+](C)CCC=C1c2ccccc2COc2ccccc21,geom_drugs,True,batch3,1.0,0.0056591276079416,0.1340379565954208,0.0
ODRWNMOVHUSDRV-DHDCSXOGSA-O,ODRWNMOVHUSDRV,[NH3+]CC/C=C1/c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,0.8454599976539612,0.0001849424152169,0.1491175889968872,0.1159375756978988
ODXHPSVOSUKGKP-UHFFFAOYSA-O,ODXHPSVOSUKGKP,Fc1ccc(CNC2C[NH+]3CCC2CC3)cc1,geom_drugs,True,batch3,1.0,0.1413594931364059,0.1533636748790741,0.5544144511222839
ODXYTAROUUKKPM-UHFFFAOYSA-N,ODXYTAROUUKKPM,NC(=O)NC(c1ccccc1)c1ccccc1F,geom_drugs,True,batch3,0.8701874017715454,0.0220975112169981,0.0420372039079666,0.5863620042800903
OEORBNXVHHAFKX-UHFFFAOYSA-O,OEORBNXVHHAFKX,Cc1ccccc1C[NH+]1C2=NCCN2c2ccccc21,geom_drugs,True,batch3,0.9970521926879884,0.0040929024107754,0.0485692583024501,0.1523621827363968
OEPQOSURCWPFOJ-UHFFFAOYSA-N,OEPQOSURCWPFOJ,O=C(Nc1ccccc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,1.0,0.0006736034411005,0.0117809111252427,0.2944154739379883
OEQRGGLRXZNHAJ-UHFFFAOYSA-N,OEQRGGLRXZNHAJ,Cc1ccc2nc(C)cc(OCC(=O)O)c2c1,geom_drugs,True,batch3,0.8932783007621765,0.052515659481287,0.1573732495307922,0.0582510828971862
OERHYLCKDCINNT-UHFFFAOYSA-N,OERHYLCKDCINNT,ONC(=Nc1ccccc1Cl)c1ccccc1Cl,geom_drugs,True,batch3,0.9548940062522888,0.0313391759991645,0.1815491318702697,0.0
OEZYZXPAGAUGSX-UHFFFAOYSA-N,OEZYZXPAGAUGSX,CC1(C)CCCC2=C1CC1C(=O)N(N)C(=O)C1C2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.3051688075065613
OFKWMESPTPUKLE-UHFFFAOYSA-N,OFKWMESPTPUKLE,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCCCC1,geom_drugs,True,batch3,0.949233889579773,0.0,0.0,0.7302666306495667
OFUVWSAHCAVDLR-UHFFFAOYSA-N,OFUVWSAHCAVDLR,Cc1cccc2c3c([nH]c12)C(=O)CC(C)(C)S3,geom_drugs,True,batch3,1.0,0.0,0.0,0.3973450064659118
OGEDULZTCTXLCY-UHFFFAOYSA-O,OGEDULZTCTXLCY,c1ccc(N2CCCCC2)c([NH2+]C2=NCCC2)c1,geom_drugs,True,batch3,0.8754721879959106,0.060003038495779,0.1725094467401504,0.4307852685451507
OGGSISPUIALFIX-UHFFFAOYSA-N,OGGSISPUIALFIX,O=C(Nc1ccccc1C(F)(F)F)N1CCCCCC1,geom_drugs,True,batch3,1.0,0.0255897603929042,0.0256307832896709,0.4908830225467682
OGPBLZDHOJMBPT-UHFFFAOYSA-N,OGPBLZDHOJMBPT,Cc1ccc(-c2ccccc2NC(=O)CCl)o1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.1145051047205925
OGVRZBLIJMLYFQ-UHFFFAOYSA-N,OGVRZBLIJMLYFQ,Cc1cc(C)c2c(c1)NC(C(=O)O)C1CC=CC21,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.0
OHZVZCBIKHMPBE-UHFFFAOYSA-N,OHZVZCBIKHMPBE,CCN1CNC(=S)N(C(C)c2ccccc2)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
OIADGIDTZVRINS-UHFFFAOYSA-N,OIADGIDTZVRINS,Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1,geom_drugs,True,batch3,0.8073705434799194,0.0,0.0,0.3412821292877197
OIAFDYISGAVWKU-UHFFFAOYSA-N,OIAFDYISGAVWKU,O=C(Nc1cccc2ccccc12)C1CCCC1,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.5097086429595947
OIGHTPDWPMLMGT-UHFFFAOYSA-N,OIGHTPDWPMLMGT,c1cc2c3c(c1)c1c(n3CCNC2)CCCC1,geom_drugs,True,batch3,0.8235852122306824,0.0001031364881782,0.1480356156826019,0.2181407809257507
OIPTXZUUEKDUPJ-UHFFFAOYSA-N,OIPTXZUUEKDUPJ,CC1=CC(C)(C)NC(=S)N1c1ccc2ccccc2c1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.2642185091972351
OIUJVUKXAYFBLI-UHFFFAOYSA-N,OIUJVUKXAYFBLI,Cc1ccc2c(c1)NC(=O)c1cccnc1N2,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.4779428243637085
OIWKXHXUKUSKTC-UHFFFAOYSA-N,OIWKXHXUKUSKTC,Cn1nccc1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.8454599976539612,5.763301669503562e-05,0.0120805632323026,0.0457230694591999
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OJXDNSYFROETQC-UHFFFAOYSA-N,OJXDNSYFROETQC,S=C1NCCc2ccc(Cl)cc2C1c1ccccc1,geom_drugs,True,batch3,0.6079601049423218,0.0,0.0,0.328387588262558
OJYFWMRPMRXROS-UHFFFAOYSA-N,OJYFWMRPMRXROS,CN(C)NC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.7238799929618835,0.0007195709622465,0.0119407624006271,0.4450628161430359
OJYHXHANFBNVHK-UHFFFAOYSA-N,OJYHXHANFBNVHK,CN1/C(=C/c2cccc[n+]2C)Sc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.7397684454917908
OKDLAMMIKZVDRP-UHFFFAOYSA-N,OKDLAMMIKZVDRP,O=C1C2CCN(CC2)C1Cc1ccccc1O,geom_drugs,True,batch3,1.0,0.0,0.0,0.5050957202911377
OLBPRIYBUPDMBA-UHFFFAOYSA-N,OLBPRIYBUPDMBA,FC(F)(F)c1ccccc1NC1=NCCCS1,geom_drugs,True,batch3,0.6979365348815918,0.0053500588983297,0.0115819443017244,0.6454659700393677
OLCPVIMTGKFYJC-UHFFFAOYSA-N,OLCPVIMTGKFYJC,Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3,geom_drugs,True,batch3,0.86733478307724,0.0236608237028121,0.0478736422955989,0.3395270109176636
OLJPUMGNYIOTFM-UHFFFAOYSA-N,OLJPUMGNYIOTFM,O=C(Nc1ccncc1)c1c(Cl)cccc1Cl,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.432120531797409
OLRCZDCIVGHZRA-UHFFFAOYSA-N,OLRCZDCIVGHZRA,Cc1cc(C2(O)C(=O)Nc3ccccc32)ccc1F,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.6077920794487
OLVMPYGFMSAMBB-UHFFFAOYSA-N,OLVMPYGFMSAMBB,Cc1ccc(C(=O)c2cccc(N)c2)cc1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
OLYCVQORVZMRKY-UHFFFAOYSA-N,OLYCVQORVZMRKY,O=C(Nc1ccc(F)cc1F)N1CCCCCC1,geom_drugs,True,batch3,1.0,0.021009661257267,0.042900264263153,0.550115704536438
OMCKFLDQQYNNMS-UHFFFAOYSA-O,OMCKFLDQQYNNMS,Clc1ccc(CN2C3=NCC[NH+]3c3ccccc32)cc1Cl,geom_drugs,True,batch3,0.9946349859237672,0.0019005757058039,0.0493694432079792,0.1236391589045524
OMNLPRSJMBPUKQ-UHFFFAOYSA-N,OMNLPRSJMBPUKQ,CC(=O)C1=C(O)C(=O)N(C)C1c1ccccc1F,geom_drugs,True,batch3,0.5970152020454407,0.0,0.0,0.4554437696933746
OMPJSXOWKKYUGP-UHFFFAOYSA-N,OMPJSXOWKKYUGP,c1cncc(CNc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.6351296305656433
OMYRTCMROMLKSB-UHFFFAOYSA-N,OMYRTCMROMLKSB,FC(F)(F)c1ccc2c(c1)N1CCCC1CN2,geom_drugs,True,batch3,1.0,0.0045836241915822,0.0122656105086207,0.509455680847168
ONIGLRRZBGAFPB-UHFFFAOYSA-N,ONIGLRRZBGAFPB,CN1CCCN(C(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch3,1.0,0.0698696672916412,0.1446621567010879,0.2239391952753067
ONMQNDJMGPVZQX-UHFFFAOYSA-N,ONMQNDJMGPVZQX,S=C(Nc1cccnc1)NC1CC2CCC1C2,geom_drugs,True,batch3,0.8754721879959106,0.0,0.0,0.228149875998497
OOTIIPYEXYSBQL-UHFFFAOYSA-N,OOTIIPYEXYSBQL,CN1C2C(Br)CCCCN2c2ccc(F)cc2S1(=O)=O,geom_drugs,True,batch3,0.5710717439651489,0.0,0.0,0.1063077002763748
OOVIZGURUZHVST-ZROIWOOFSA-N,OOVIZGURUZHVST,O=C1Nc2ccccc2O/C1=C\c1ccccc1Br,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.6786074042320251
OOXZLDZAMPUCPU-UHFFFAOYSA-N,OOXZLDZAMPUCPU,O=C(Cc1ccccc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.3765677809715271
OPBHNLKZFXNZLY-UHFFFAOYSA-N,OPBHNLKZFXNZLY,O=c1[nH][nH]c2nc(C(F)(F)F)cc(C(F)(F)F)c12,geom_drugs,True,batch3,0.6205264925956726,0.0090090101584792,0.0119882076978683,0.3093868494033813
OPDVBRFXDTXMET-DQEYMECFSA-O,OPDVBRFXDTXMET,CN1CCc2c(c3c(n2C)CC[NH+](C)[C@H]3c2ccccc2F)[C@@H]1c1ccccc1F,geom_drugs,True,batch3,0.5970152020454407,0.0418393015861511,0.1366055607795715,0.7262139320373535
OPECBHGHSFBITB-UHFFFAOYSA-N,OPECBHGHSFBITB,O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
OPQKJTOYYQZONP-BGZVTZOUSA-N,OPQKJTOYYQZONP,CC(/C=C1\NC(=S)NC1=O)=C\c1ccccc1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.3883589208126068
OPZOHNKLBQDGKC-UHFFFAOYSA-N,OPZOHNKLBQDGKC,O=c1[nH]cnc2c1C1(CCCC1)Cc1ccccc1-2,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.562721848487854
OQAJXJSAWFWGSM-UHFFFAOYSA-N,OQAJXJSAWFWGSM,O=C(NC1CCCC1)c1csc2c1CCCC2,geom_drugs,True,batch3,0.9232904314994812,0.0,0.0,0.6758695244789124
OQHBHRHNSIGOFY-UHFFFAOYSA-N,OQHBHRHNSIGOFY,O=C(Nc1ccon1)c1csc2c1CCCC2,geom_drugs,True,batch3,0.6201061010360718,0.0,0.0,0.7220089435577393
OQJMAILQCVBBBU-UHFFFAOYSA-N,OQJMAILQCVBBBU,CC1CCC2C(C1)c1sc(=O)[nH]c1SC2(C)C,geom_drugs,True,batch3,0.4766512811183929,0.0002698878524824,0.0591024979948997,0.4917147755622864
OQLAAWHUAYKEBO-UHFFFAOYSA-N,OQLAAWHUAYKEBO,CC(=O)Nc1ccc2c(c1)CCc1ccccc1-2,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.5500250458717346
OQLXSWDCDYHJPM-UHFFFAOYSA-N,OQLXSWDCDYHJPM,Cc1ccc(C2=NC3(CCCC3)NC2=S)cc1,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.5478560328483582
OQPXWXNHOKPRTE-UHFFFAOYSA-N,OQPXWXNHOKPRTE,Cc1ccc2cccc(NC(=O)C(F)(F)F)c2n1,geom_drugs,True,batch3,0.8195165395736694,6.927446520421654e-05,0.0269927233457565,0.0
OQVYNPXHJJKJCS-UHFFFAOYSA-N,OQVYNPXHJJKJCS,COc1ccccc1C(=O)Nc1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
OQXXXDZZPGCHKC-UHFFFAOYSA-N,OQXXXDZZPGCHKC,CN1CCCCc2c1nc1ccccc1c2N,geom_drugs,True,batch3,0.6938678622245789,0.0214872062206268,0.1265293061733245,0.1847013980150222
OREIGNKBXRWGNP-UHFFFAOYSA-N,OREIGNKBXRWGNP,O=C1CC(c2cccc(F)c2)C2=C(CCCC2=O)N1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5348712205886841
ORJVQPIHKOARKV-OAHLLOKOSA-N,ORJVQPIHKOARKV,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,geom_drugs,True,batch3,0.6460495591163635,0.00261783413589,0.138470709323883,0.3348075151443481
ORPWCBBBYPPRIJ-UHFFFAOYSA-N,ORPWCBBBYPPRIJ,C=C1c2cc(C)c(C)cc2NC(=O)N1c1ccccc1,geom_drugs,True,batch3,1.0,0.0315538980066776,0.0431807041168212,0.3218950033187866
ORVZFBOINIDDAY-UHFFFAOYSA-N,ORVZFBOINIDDAY,Cn1ccc(=NC=C(C#N)C#N)c2ccccc21,geom_drugs,True,batch3,0.9970521926879884,0.0786361843347549,0.0806073695421218,0.6695047616958618
ORWIWDXDSPWMIL-UHFFFAOYSA-N,ORWIWDXDSPWMIL,CC(C)=Nc1ccccc1C1COC(=O)C1=N,geom_drugs,True,batch3,0.7935730814933777,0.0036588213406503,0.0460696965456008,0.3863714635372162
OSDOXTSQSIHFHD-UHFFFAOYSA-N,OSDOXTSQSIHFHD,O=C1c2ccccc2C(O)N1Cc1cccs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
OSHYRZXUHGNKMW-UHFFFAOYSA-N,OSHYRZXUHGNKMW,CCC1=NNc2cccc3c(OC)ccc1c23,geom_drugs,True,batch3,0.598231315612793,0.0,0.0,0.0
OSIPNWACISSEHG-UHFFFAOYSA-N,OSIPNWACISSEHG,O=C(NC1CCCCC1)N1CCc2ccccc21,geom_drugs,True,batch3,1.0,0.0203843116760253,0.0414216518402099,0.0
OSNIVPSEQOLUPZ-UHFFFAOYSA-N,OSNIVPSEQOLUPZ,O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
OSOJQURMIYYFAY-UHFFFAOYSA-N,OSOJQURMIYYFAY,Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1,geom_drugs,True,batch3,0.7721186280250549,0.0066807214170694,0.0079311020672321,0.3755219578742981
OSSOJMYGLLFNEL-UHFFFAOYSA-N,OSSOJMYGLLFNEL,Cc1cccc(C)c1NC(=O)N1CC=CCC1,geom_drugs,True,batch3,0.949233889579773,0.0292241610586643,0.0424390658736228,0.4897526800632477
OTFAGYBUTGLAFS-WEVVVXLNSA-N,OTFAGYBUTGLAFS,CC(=O)N1CC(=O)N/C(=C/c2cccs2)C1=O,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.1947161704301834
OTFRJPUPCOSKKS-UHFFFAOYSA-O,OTFRJPUPCOSKKS,c1ccc2c3c([nH]c2c1)C1(CCCCC1)[NH2+]CC3,geom_drugs,True,batch3,0.86733478307724,0.0286155231297016,0.1229091435670852,0.4768150150775909
OTFSLGRMDQRXQJ-UHFFFAOYSA-N,OTFSLGRMDQRXQJ,Fc1ccccc1NC(=S)Nc1ccc(Br)cc1,geom_drugs,True,batch3,0.8442438840866089,0.0,0.0,0.0
OTJFYCKFLJWCOH-UHFFFAOYSA-N,OTJFYCKFLJWCOH,NC(=O)NNC1=Nc2cccc3cccc1c23,geom_drugs,True,batch3,1.0,0.0262539107352495,0.0422738306224346,0.8003630638122559
OTRDIXZMSYKZKC-UHFFFAOYSA-N,OTRDIXZMSYKZKC,Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch3,0.7336087822914124,0.0,0.0,0.3771613240242004
OTYHHPGJORTTBO-NTCAYCPXSA-N,OTYHHPGJORTTBO,CC[n+]1c(/C=C2\C=C(C)CC(C)C2)sc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.5795560479164124
OTYHHPGJORTTBO-QINSGFPZSA-N,OTYHHPGJORTTBO,CC[n+]1c(/C=C2/C=C(C)CC(C)C2)sc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.7139443755149841
OUCFZPJFLDVIFR-UHFFFAOYSA-N,OUCFZPJFLDVIFR,c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1,geom_drugs,True,batch3,0.7238799929618835,0.0807626321911811,0.152724489569664,0.39179527759552
OUCYQOBXNHFJOF-UHFFFAOYSA-N,OUCYQOBXNHFJOF,Fc1ccc(Nc2ccnc(C(F)(F)F)c2)cc1,geom_drugs,True,batch3,0.918005645275116,5.836193304276094e-05,0.0118267750367522,0.1260947734117508
OUHVQKIJXIBYKN-UHFFFAOYSA-N,OUHVQKIJXIBYKN,O=C1NC(=S)N(c2cccc(Cl)c2)C12CCCCC2,geom_drugs,True,batch3,0.6339035630226135,0.0,0.0,0.247861698269844
OVBQZMCOZUJNCE-UHFFFAOYSA-N,OVBQZMCOZUJNCE,Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)no1,geom_drugs,True,batch3,0.845880389213562,0.0031021428294479,0.012138451449573,0.2998156547546386
OVKVVQHYQFDCIJ-UHFFFAOYSA-N,OVKVVQHYQFDCIJ,O=C1CC(C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1,geom_drugs,True,batch3,0.8232098817825317,0.0053511578589677,0.0108965653926134,0.0
OVNBKDROKHKFFR-UHFFFAOYSA-N,OVNBKDROKHKFFR,Oc1c(Cl)cc(Cl)cc1CNc1ccccn1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.9699416160583496
OVNGNPYLCJBDEM-UHFFFAOYSA-N,OVNGNPYLCJBDEM,Cc1cc(Cl)cc2sc(NC(=O)C3CC3)nc12,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.6936576962471008
OVYMFIBQWSPZGY-CMDGGOBGSA-N,OVYMFIBQWSPZGY,C/C(Nc1ccccc1C(F)(F)F)=C1/CCOC1=O,geom_drugs,True,batch3,0.7238799929618835,0.0266413632780313,0.0300279408693313,0.8767439723014832
OWADIAVQZOVZHY-UHFFFAOYSA-N,OWADIAVQZOVZHY,N#Cc1c(N)nc2c(c1N)CC(C(F)(F)F)O2,geom_drugs,True,batch3,0.8199369311332703,0.0023767044767737,0.00670698704198,0.0537882484495639
OWBQGZHQCUBQSR-UHFFFAOYSA-N,OWBQGZHQCUBQSR,CN(C)C(=S)N=Nc1[nH]c2ccccc2c1O,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.741461992263794
OWEYKIWAZBBXJK-UHFFFAOYSA-N,OWEYKIWAZBBXJK,Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,geom_drugs,True,batch3,0.6938678622245789,0.0,0.0,0.0
OWMJTTPGXIGVLB-UHFFFAOYSA-O,OWMJTTPGXIGVLB,C1CSC2(N1)C1CC3CC2CC(C1)C31[NH2+]CCS1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
OWQGBCNJLLEPCT-SQFISAMPSA-N,OWQGBCNJLLEPCT,CC(C)C/C(=N/O)c1cn(C)c2ccccc12,geom_drugs,True,batch3,0.8754721879959106,0.0989426746964454,0.1103979870676994,0.333672434091568
OXKDJKJWFSTETA-UHFFFAOYSA-N,OXKDJKJWFSTETA,Fc1ccccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.0
OXQMEYDDYYPHLX-UHFFFAOYSA-O,OXQMEYDDYYPHLX,CCCCN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch3,0.7498234510421753,0.0193221755325794,0.0497686117887496,0.521481454372406
OXRNFQWQFJHMDP-UHFFFAOYSA-N,OXRNFQWQFJHMDP,Cn1c(Nc2ccccc2)cc(=O)n(C)c1=O,geom_drugs,True,batch3,0.7976417541503906,0.0199744366109371,0.042938619852066,0.5622431039810181
OYCABAMCLOHZTE-UHFFFAOYSA-N,OYCABAMCLOHZTE,Cc1ccc(NC(=O)Cn2cccc2)cc1Cl,geom_drugs,True,batch3,0.8333140015602112,0.0,0.0,0.3589964210987091
OYIKBEGJVACNMN-UHFFFAOYSA-N,OYIKBEGJVACNMN,CCn1c(O)c(C2=NCCCC2)c2ccccc21,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.4436548352241516
OYYPEMISDIMYAE-UHFFFAOYSA-N,OYYPEMISDIMYAE,CC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.1125750243663787
OZULURZXTBOIPR-UHFFFAOYSA-N,OZULURZXTBOIPR,Cc1ccc(C(=O)NCc2ccco2)c(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0686875581741333
OZYJOQMLIVLHOG-UHFFFAOYSA-N,OZYJOQMLIVLHOG,O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12,geom_drugs,True,batch3,0.86733478307724,0.0,0.0,0.3034525513648987
OZYUPQUCAUTOBP-QXAKKESOSA-N,OZYUPQUCAUTOBP,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,geom_drugs,True,batch3,1.0,0.0948560237884521,0.1071529388427734,0.7370511293411255
PABFLIKKWKVQRL-UHFFFAOYSA-N,PABFLIKKWKVQRL,O=C(Nc1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
PACFXMXGTFKVER-UHFFFAOYSA-N,PACFXMXGTFKVER,Cc1cccc(C)c1NC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
PALZTNXUZXQEFE-UHFFFAOYSA-N,PALZTNXUZXQEFE,Cc1cc(Oc2ccc(N)cn2)cc(C)c1Cl,geom_drugs,True,batch3,0.9410965442657472,0.0,0.0,0.0
PAOSBOJQKXBGHK-UHFFFAOYSA-N,PAOSBOJQKXBGHK,CC(NC(=O)c1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
PAPUBGPSOLMXAX-UHFFFAOYSA-N,PAPUBGPSOLMXAX,COc1cccc2c1CCC(NC(C)=O)C2=O,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.0433448627591133
PBBWCTVQLIEGQY-UHFFFAOYSA-N,PBBWCTVQLIEGQY,FC(F)(F)c1ccc2c(c1)[nH]c(=S)n2C1CC1,geom_drugs,True,batch3,0.845880389213562,0.0037788627669215,0.0105493739247322,0.0554767474532127
PBDBHLSLPCKGRV-UHFFFAOYSA-N,PBDBHLSLPCKGRV,c1ccc2c(c1)NC(CN1CCOCC1)CO2,geom_drugs,True,batch3,1.0,0.0389949828386306,0.108655571937561,0.0
PBGRVHDYNFGNCB-UHFFFAOYSA-N,PBGRVHDYNFGNCB,O=C1NC2=C(C(=O)CCC2)C(c2ccccc2Cl)N1,geom_drugs,True,batch3,0.6201061010360718,0.003350511426106,0.0411100685596466,0.44312384724617
PBJUPZQSOBQERT-UHFFFAOYSA-N,PBJUPZQSOBQERT,Cc1nc2c(c3c1[nH]c1ccccc13)C(O)CC(C)(C)C2,geom_drugs,True,batch3,0.86733478307724,0.0095289461314678,0.1487643867731094,0.4974091649055481
PBNPCLVYISOWED-UHFFFAOYSA-N,PBNPCLVYISOWED,COC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,geom_drugs,True,batch3,1.0,0.0019280455308035,0.0477198995649814,0.3159563541412353
PBPGQXFBHXYTTM-UHFFFAOYSA-N,PBPGQXFBHXYTTM,Cc1ccc2sc(NC(=O)C3CC3)nc2c1C,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.0869314521551132
PBTCCFNXYGOALX-UHFFFAOYSA-N,PBTCCFNXYGOALX,Cc1cc(SC2CCOC2=O)nc2ccccc12,geom_drugs,True,batch3,0.8195165395736694,0.0448385700583457,0.0977415293455123,0.261083573102951
PCHATRZYTQEWDT-UHFFFAOYSA-N,PCHATRZYTQEWDT,Cc1cccc(CSc2[nH]c(=O)ncc2C)c1,geom_drugs,True,batch3,1.0,0.0201027337461709,0.046569038182497,0.5419777631759644
PCOHAJIZSOQBHO-UHFFFAOYSA-N,PCOHAJIZSOQBHO,O=C1COc2ccc(N3C(=O)C=CC3=O)cc2N1,geom_drugs,True,batch3,0.86733478307724,0.0,0.0,0.6182733178138733
PCUDQZBJNIWVQM-UHFFFAOYSA-N,PCUDQZBJNIWVQM,S=C(NCc1ccccc1)Nc1ccncc1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.3877383470535278
PDARUEJJHMSXHN-UHFFFAOYSA-N,PDARUEJJHMSXHN,Cc1occc1C(=O)Nc1ccc(Br)cc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.320634514093399
PDGPJGDYXRBMQB-UHFFFAOYSA-N,PDGPJGDYXRBMQB,Cc1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.8169149160385132
PDKSJTGTYOTJJK-UHFFFAOYSA-N,PDKSJTGTYOTJJK,Cc1ccc2[nH]c3c(c2c1)CN(C(C)C)CC3,geom_drugs,True,batch3,1.0,0.0081590777263045,0.1304202526807785,0.1625119298696518
PDUPXVBNXBQTQH-UHFFFAOYSA-O,PDUPXVBNXBQTQH,c1ccc2c(C[NH+]3CCCCCC3)c[nH]c2c1,geom_drugs,True,batch3,0.8454599976539612,0.0187340583652257,0.1259979456663131,0.0
PELCOUXEDBDFTE-UHFFFAOYSA-O,PELCOUXEDBDFTE,O=C(C[NH2+]c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3439279794692993
PEYOYDLJJVRUQB-UHFFFAOYSA-N,PEYOYDLJJVRUQB,COc1ccccc1N1C(=O)CC(=O)NC1=O,geom_drugs,True,batch3,1.0,0.0224136356264352,0.044939387589693,0.0
PFAOCOSDSYDGPR-UHFFFAOYSA-N,PFAOCOSDSYDGPR,C1=C2C[N+]3(CCCC3)CC2Cc2ccc3ccccc3c21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
PFIIIJQSOZINKZ-UHFFFAOYSA-N,PFIIIJQSOZINKZ,CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch3,1.0,0.0034661630634218,0.0071563483215868,0.0
PFKAJVHTQNHMGR-UHFFFAOYSA-O,PFKAJVHTQNHMGR,C=C1[NH+]2CCC(CC2)C1(O)c1ccccc1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
PFMBAXZWZPFVCJ-GIJQJNRQSA-N,PFMBAXZWZPFVCJ,FC(F)(F)c1ccccc1N/N=C/c1cccnc1,geom_drugs,True,batch3,1.0,0.005384121555835,0.0121159721165895,0.0
PFWGFPCEUUDSDE-UHFFFAOYSA-N,PFWGFPCEUUDSDE,CC12Cc3ccc4ccccc4c3C=C1C[N+](C)(C)C2,geom_drugs,True,batch3,1.0,0.0,0.0,0.9957643151283264
PGBNWWRYAOTNHC-UHFFFAOYSA-N,PGBNWWRYAOTNHC,CC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)ccc1S2,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.2973563373088836
PGCNUHPZARTKBM-UHFFFAOYSA-N,PGCNUHPZARTKBM,CC(C)(C)C1CCc2[nH]c3ccccc3c(=O)c2C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
PGKNRKPWUGXOKM-UHFFFAOYSA-N,PGKNRKPWUGXOKM,O=C1C2CC(O)CN2C(=O)N1c1ccccc1,geom_drugs,True,batch3,1.0,0.0250919722020626,0.0420874692499637,0.369997888803482
PGOHYRVPWXTGJJ-UHFFFAOYSA-N,PGOHYRVPWXTGJJ,O=c1[nH]c2c(s1)C(c1ccco1)C1C3CCC(C3)C1S2,geom_drugs,True,batch3,1.0,0.0080154025927186,0.0575041584670543,0.4067262709140777
PHBHYRFMODWSAR-UHFFFAOYSA-N,PHBHYRFMODWSAR,Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1,geom_drugs,True,batch3,0.9192217588424684,0.000189602462342,0.0112769156694412,0.1286395192146301
PHFZTRWMBRIDCU-UHFFFAOYSA-N,PHFZTRWMBRIDCU,O=C1NC2(CCCCCC2)Cc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.1494705826044082
PHGWDAICBXUJDU-SNVBAGLBSA-N,PHGWDAICBXUJDU,O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12,geom_drugs,True,batch3,0.8170993328094482,0.0004314902762416,0.1511519700288772,0.2603031098842621
PHGWDAICBXUJDU-UHFFFAOYSA-N,PHGWDAICBXUJDU,O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12,geom_drugs,True,batch3,0.8170993328094482,0.0004314902762416,0.1511519700288772,0.2603031098842621
PHGYDISVSYRXHT-UHFFFAOYSA-N,PHGYDISVSYRXHT,Cc1ccc(OC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch3,0.94516521692276,0.0450650863349437,0.0458534248173236,0.3763105273246765
PHIIJGSXHOSLKA-UHFFFAOYSA-N,PHIIJGSXHOSLKA,O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC1,geom_drugs,True,batch3,0.8442438840866089,0.0,0.0,0.6291269063949585
PHSJTRSDYRAQHG-UHFFFAOYSA-N,PHSJTRSDYRAQHG,Cc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1,geom_drugs,True,batch3,0.6719930768013,0.0176033657044172,0.1636465191841125,0.0
PHTUQLWOUWZIMZ-GZTJUZNOSA-O,PHTUQLWOUWZIMZ,C[NH+](C)CC/C=C1\c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0293271150439977,0.1114471405744552,0.5331851243972778
PHTZFBVQTCNNBO-UHFFFAOYSA-N,PHTZFBVQTCNNBO,c1ccc2c(c1)[nH]c1c(N3CCCCC3)ncnc12,geom_drugs,True,batch3,0.949233889579773,0.0,0.0,0.0
PHVGLTMQBUFIQQ-UHFFFAOYSA-O,PHVGLTMQBUFIQQ,C[NH2+]CCC=C1c2ccccc2CCc2ccccc21,geom_drugs,True,batch3,1.0,0.0245070531964302,0.1417261958122253,0.5648235082626343
PHWBOXQYWZNQIN-UHFFFAOYSA-O,PHWBOXQYWZNQIN,Clc1ccccc1C[NH+]1CCc2sccc2C1,geom_drugs,True,batch3,1.0,0.1105134710669517,0.1298904567956924,0.7605735659599304
PHZVAKSKMBVEHM-UHFFFAOYSA-N,PHZVAKSKMBVEHM,COC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,geom_drugs,True,batch3,0.8195165395736694,0.0280771683901548,0.0297140292823314,0.6243084073066711
PIGYEPVUFUUEQS-UHFFFAOYSA-N,PIGYEPVUFUUEQS,O=C1NCCN1C(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch3,1.0,0.0306974984705448,0.0448367223143577,0.6885329484939575
PIHUONJWDXRQFS-UHFFFAOYSA-N,PIHUONJWDXRQFS,CN=C(c1ccccc1)c1c(C)cccc1C,geom_drugs,True,batch3,0.6719930768013,0.0143132284283638,0.1733341515064239,0.3067685663700104
PIPQTVJDIAFCQT-UHFFFAOYSA-N,PIPQTVJDIAFCQT,O=S(=O)(Nc1cccnc1Cl)c1ccc(F)cc1,geom_drugs,True,batch3,0.6079601049423218,0.0,0.0,0.3817927539348602
PIQBOVHHCRLDSB-UHFFFAOYSA-N,PIQBOVHHCRLDSB,CC[N+]1(CC)CC2=Cc3ccccc3CC2C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.1976668238639831
PIRWIJFVABWIIV-UHFFFAOYSA-N,PIRWIJFVABWIIV,NC(=O)N1OCC2COc3ccc4ccccc4c3C21,geom_drugs,True,batch3,0.5463443398475647,0.0010564516996964,0.0428445599973201,0.3342287540435791
PJCWHWYSDUBFFR-UHFFFAOYSA-O,PJCWHWYSDUBFFR,C[NH+](C)Cc1ccccc1Cc1ccccc1,geom_drugs,True,batch3,1.0,0.0081567000597715,0.1202480345964431,0.0
PJMQDIXGYNLHIK-UHFFFAOYSA-N,PJMQDIXGYNLHIK,O=C1c2ccccc2C2(c3ccccc3)NCCCN12,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.6710435748100281
PJMQERYIKCJUIW-UHFFFAOYSA-N,PJMQERYIKCJUIW,COc1ccc2c(c1)n([O-])c1c([n+]2=O)CCC1,geom_drugs,True,batch3,1.0,0.1773109138011932,0.1773687303066253,0.1065196171402931
PJTOEBAVIIWJKY-UHFFFAOYSA-N,PJTOEBAVIIWJKY,CNc1nc(N2CCc3ccccc32)ncc1F,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.615673840045929
PJZOCOWIPWKJKD-UHFFFAOYSA-N,PJZOCOWIPWKJKD,O=S(=O)(c1ccc(Cl)cc1)N1CCc2ccccc21,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.7033971548080444
PKAJHHBFVYAMMP-XVNBXDOJSA-N,PKAJHHBFVYAMMP,O=C1NC(=S)N/C1=C/c1ccc2c(c1)OCO2,geom_drugs,True,batch3,0.9151530861854552,0.0,0.0,0.7291626930236816
PKDZXHCZOQSAJB-UHFFFAOYSA-N,PKDZXHCZOQSAJB,CN1C(=O)c2ccccc2N(C)C1c1cccc(O)c1,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.7472062706947327
PKHXKOWXJNZTIG-UHFFFAOYSA-O,PKHXKOWXJNZTIG,CC(=O)OC1(c2ccccc2)CC[NH+](C)CC1(C)C,geom_drugs,True,batch3,0.8195165395736694,0.0112547138705849,0.0679842457175254,0.394415020942688
PKPXHJXOFHCGKB-UHFFFAOYSA-N,PKPXHJXOFHCGKB,CCNC(=O)Cn1cc(C#N)c2ccccc21,geom_drugs,True,batch3,0.7498234510421753,0.0,0.0,0.0
PLHLMRVKSPSYEK-UHFFFAOYSA-N,PLHLMRVKSPSYEK,Cc1cc(C(=O)NCc2ccccc2F)cs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2071237415075302
PLLXXQKZCCYCPW-UHFFFAOYSA-N,PLLXXQKZCCYCPW,CC(C)OC(=O)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch3,0.8235852122306824,0.0209557339549064,0.0445492900907993,0.0
PLXBWHJQWKZRKG-UHFFFAOYSA-M,PLXBWHJQWKZRKG,O=c1ccc2[n+]([O-])c3ccc([O-])cc3oc-2c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6574394106864929
PMHOLNWLLZXPAH-UHFFFAOYSA-N,PMHOLNWLLZXPAH,S=C1NCCc2ccc(Cl)cc2C1c1ccccc1Cl,geom_drugs,True,batch3,0.6817218661308289,0.0,0.0,0.7290740609169006
PMOKHJAPDZULAY-UHFFFAOYSA-N,PMOKHJAPDZULAY,CN1c2ccc(Cl)cc2C(=O)NC1C1CC=CCC1,geom_drugs,True,batch3,0.9014156460762024,0.0,0.0,0.6771104335784912
PMXBAFJUCVAIOS-ZSOIEALJSA-N,PMXBAFJUCVAIOS,CC/C(C)=N\Nc1nnc(Cl)c2ccccc12,geom_drugs,True,batch3,0.7498234510421753,0.0,0.0,0.6192758083343506
PMXIYCFNJWDAGU-UHFFFAOYSA-N,PMXIYCFNJWDAGU,CN1CCn2c1nc(N1CCCCC1)nc2=O,geom_drugs,True,batch3,0.7757669687271118,0.0455699265003204,0.0475273579359054,0.6590641140937805
PMXQYLZSJZTRDF-UHFFFAOYSA-N,PMXQYLZSJZTRDF,Brc1ccc(-c2csc3[n+]2CCCCC3)cc1,geom_drugs,True,batch3,0.896551251411438,0.0,0.0,0.6159563064575195
PNJXYMQKYORAQQ-UHFFFAOYSA-N,PNJXYMQKYORAQQ,NC1=NC(=Nc2cccc(Cl)c2)c2ccccc21,geom_drugs,True,batch3,0.85518878698349,0.0,0.0,0.0
PNLBZRACFPPOFY-UHFFFAOYSA-N,PNLBZRACFPPOFY,CC(=O)c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.2023440152406692
PNNZEUNXMCNLOQ-FOWTUZBSSA-N,PNNZEUNXMCNLOQ,COc1ccc2[nH]c3c(c2c1)CCC/C3=N\N,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.4894061684608459
POECHIXSIXBYKI-UHFFFAOYSA-N,POECHIXSIXBYKI,CC(=O)Nc1cccc2c1Cc1ccccc1-2,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.0
POGXRPWJRVAECM-UHFFFAOYSA-N,POGXRPWJRVAECM,Cc1cc2c(cc1C)C(c1cc(Br)ccc1F)CC(=O)N2,geom_drugs,True,batch3,0.9970521926879884,0.0,0.0,0.5419264435768127
POIOHLGVMZIVHW-UHFFFAOYSA-N,POIOHLGVMZIVHW,CN1Cc2cccnc2N(C)Cc2cc(Cl)ccc21,geom_drugs,True,batch3,0.6817218661308289,0.0009545958600938,0.1361720860004425,0.5315812826156616
PORBEPWKQBWEGX-UHFFFAOYSA-N,PORBEPWKQBWEGX,O=C(NCCc1ccccc1)c1c(F)cccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0913837850093841
POYSSAUIZAGEPU-UHFFFAOYSA-N,POYSSAUIZAGEPU,CC1=CC(C)(C)NC(=S)N1c1cccc(C)c1,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.2509634792804718
PPCZPGGYTZMWAM-UHFFFAOYSA-N,PPCZPGGYTZMWAM,Cc1ccc2c(NC(=O)C3CC3)cccc2n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3483209609985351
PPDACQYKRIUTRC-UHFFFAOYSA-N,PPDACQYKRIUTRC,CCc1cccc2c(C(=S)N3CCCC3)c[nH]c12,geom_drugs,True,batch3,0.6501182317733765,0.0,0.0,0.5410249829292297
PPQYDKFQHSINPX-UHFFFAOYSA-N,PPQYDKFQHSINPX,O=CNC1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.4757368862628937
PPTIUJYVYBPVEZ-UHFFFAOYSA-N,PPTIUJYVYBPVEZ,Cc1nc2c(c3c1[nH]c1ccccc13)C(=O)CC(C)(C)C2,geom_drugs,True,batch3,0.7676295638084412,0.009811133146286,0.1449864953756332,0.7317380905151367
PPVWIMFCTNWERR-GDNBJRDFSA-N,PPVWIMFCTNWERR,Cc1ccc2c(c1)/C(=C/c1ccccc1C)C(=O)N2,geom_drugs,True,batch3,1.0,0.0,0.0,0.5034505724906921
PQAATMCMRBDYEJ-UHFFFAOYSA-N,PQAATMCMRBDYEJ,CC1(C)CC(=O)C=C(Nc2cccc(F)c2)C1,geom_drugs,True,batch3,0.8442438840866089,0.0,0.0,0.2026421129703521
PQDBRNHOQMVKBC-UHFFFAOYSA-N,PQDBRNHOQMVKBC,FC(F)(F)c1ccccc1CCN1CCNCC1,geom_drugs,True,batch3,1.0,0.0267697758972644,0.0918592810630798,0.0
PQDDUTMALVJANE-UHFFFAOYSA-N,PQDDUTMALVJANE,O=C(CCn1cccc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.618602991104126
PQHIYAFLKIGSLE-UHFFFAOYSA-N,PQHIYAFLKIGSLE,CSc1ccccc1NC(=O)c1csc(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6598595380783081
PQHWWRAXRWCRIG-UHFFFAOYSA-N,PQHWWRAXRWCRIG,COc1ccccc1C(=O)NCc1ccco1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0226856190711259
PQPVBXCOPBPDTC-UHFFFAOYSA-N,PQPVBXCOPBPDTC,Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1,geom_drugs,True,batch3,0.9548940062522888,0.0024464249145239,0.0115568805485963,0.5814963579177856
PQTNTLAURNVWGR-UHFFFAOYSA-N,PQTNTLAURNVWGR,CC1=Nc2ccccc2N=C(N)C1c1ccccc1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.4456803798675537
PQULAJJCGUYCIM-UHFFFAOYSA-N,PQULAJJCGUYCIM,CSc1nc2[nH]c3c(c2c2ncnn12)CCCC3,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.5194159746170044
PQYWQBHBAVCIGA-UHFFFAOYSA-N,PQYWQBHBAVCIGA,Cc1cccc(NC(=S)Nc2ccccn2)c1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.0
PRFIVCWVSORYRV-UHFFFAOYSA-N,PRFIVCWVSORYRV,CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.349660575389862
PRGHGGAVSANLLK-UHFFFAOYSA-N,PRGHGGAVSANLLK,Cc1cccc(Nc2nc(Cl)ncc2F)c1C,geom_drugs,True,batch3,1.0,0.0,0.0,0.3109292984008789
PRPKDAOJFGGIEJ-UHFFFAOYSA-N,PRPKDAOJFGGIEJ,Cn1nccc1NS(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.3064128756523132
PRXJRQGRALJKMP-UHFFFAOYSA-O,PRXJRQGRALJKMP,Cc1ccc2nc(N3CC[NH+](C)CC3)[nH]c2c1,geom_drugs,True,batch3,0.8973469734191895,0.0007997383945621,0.1437478512525558,0.1766755431890487
PSFYSACMOWUAEB-UHFFFAOYSA-N,PSFYSACMOWUAEB,Cc1ccc(OC(=S)Nc2ccccc2)c(C)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.562312662601471
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RGCLOQRSJMNSPX-UHFFFAOYSA-N,RGCLOQRSJMNSPX,O=C(Nc1cccnc1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
RGGRSXDCXFADGM-UHFFFAOYSA-N,RGGRSXDCXFADGM,CC1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1,geom_drugs,True,batch3,0.39475217461586,0.0020984825678169,0.008599130436778,0.4074723124504089
RGPDEAGGEXEMMM-UHFFFAOYSA-O,RGPDEAGGEXEMMM,C[NH+]1CCOC(c2ccccc2)c2ccccc2C1,geom_drugs,True,batch3,0.8195165395736694,0.0585089288651943,0.1362139731645584,0.6434203386306763
RGRNAQFSIRFIOV-UHFFFAOYSA-N,RGRNAQFSIRFIOV,CN1CCN(c2ncnc3ccc(Br)cc23)CC1,geom_drugs,True,batch3,0.9014156460762024,0.0901743024587631,0.1391910165548324,0.9246407747268676
RGSVXQJPSWZXOP-UHFFFAOYSA-N,RGSVXQJPSWZXOP,c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1,geom_drugs,True,batch3,0.8195165395736694,0.1228212937712669,0.1281054764986038,0.9097940325737
RHCLDRNURYJHJR-UHFFFAOYSA-N,RHCLDRNURYJHJR,S=C(Nc1ccccc1)Nc1ccccc1Br,geom_drugs,True,batch3,0.7230842709541321,0.0,0.0,0.4187812507152557
RHGVMKXGKTXKNM-UHFFFAOYSA-N,RHGVMKXGKTXKNM,Cn1cc(C(=O)NCc2ccccc2F)cn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
RHPYWFJFFJOGQW-UHFFFAOYSA-N,RHPYWFJFFJOGQW,Cc1cc(-c2ccc(Cl)cc2Cl)c(C#N)c(=O)[nH]1,geom_drugs,True,batch3,0.3250591158866882,0.0,0.0,0.8728177547454834
RHQBSFJCRQJESW-UHFFFAOYSA-N,RHQBSFJCRQJESW,Cc1cc(NC(=O)c2c(F)cccc2Cl)no1,geom_drugs,True,batch3,0.979621410369873,0.0,0.0,0.374657392501831
RHXWVLGYRAMFHP-UHFFFAOYSA-N,RHXWVLGYRAMFHP,Cc1ccccc1C1NC(=O)Cc2ccccc21,geom_drugs,True,batch3,0.7976417541503906,0.0,0.0,0.6033439636230469
RHZCAGRSRUWWDU-UHFFFAOYSA-N,RHZCAGRSRUWWDU,CC(NC(=O)C1CC12CCC2)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4862255752086639
RIAYZJVKRQJSBF-UHFFFAOYSA-N,RIAYZJVKRQJSBF,O=C(Nc1ccccc1)N1CCc2ccccc21,geom_drugs,True,batch3,0.94516521692276,0.019565001130104,0.0426337532699108,0.2430087178945541
RIEJCPXMBZAQCR-UHFFFAOYSA-N,RIEJCPXMBZAQCR,Cc1c(O)cc2n(c1=O)-c1ccccc1C2(C)C,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.9750996232032776
RIEQFZNMJXZNHL-UHFFFAOYSA-N,RIEQFZNMJXZNHL,C#CCOC(=O)Nc1cnccc1C(F)(F)F,geom_drugs,True,batch3,0.6201061010360718,0.0278948470950126,0.0282115712761878,0.6653187870979309
RINSWVRUQUGXJI-UHFFFAOYSA-N,RINSWVRUQUGXJI,CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,1.0,0.0084960339590907,0.0094498498365283,0.6824429631233215
RJEYLKMGHWEFMQ-UHFFFAOYSA-N,RJEYLKMGHWEFMQ,Nc1c2c(nc3sc4c(c13)CCCC4)CCCC2,geom_drugs,True,batch3,1.0,0.0404667295515537,0.1690223067998886,0.0
RJVODOGPAUKCCR-UHFFFAOYSA-N,RJVODOGPAUKCCR,Cc1cccc(C(=O)Nc2cccnc2Cl)c1,geom_drugs,True,batch3,0.9548940062522888,0.0,0.0,0.6861732006072998
RKERNVBCOIOPFR-QPJJXVBHSA-N,RKERNVBCOIOPFR,ClC1=C(Cl)C(Cl)=C(Cl)C1=C/C=C/c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5614914298057556
RKIKQWMBIXWDDC-UHFFFAOYSA-N,RKIKQWMBIXWDDC,O=C(NC(=O)c1ccccc1)OCC(F)(F)F,geom_drugs,True,batch3,0.845880389213562,0.0155151868239045,0.0255261361598968,0.4467253088951111
RKWKBJCBFSUJDX-UHFFFAOYSA-N,RKWKBJCBFSUJDX,COc1ccc(C(=S)Nc2ccccc2)cc1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.0258386880159378
RKYQHJLGLRHIIU-XFFZJAGNSA-N,RKYQHJLGLRHIIU,COC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,geom_drugs,True,batch3,1.0,0.0288533326238393,0.0468932203948497,0.3390149176120758
RLCXDXCCNYCGRZ-UHFFFAOYSA-N,RLCXDXCCNYCGRZ,O=C(N1CCc2[nH]c3ccccc3c2C1)C(F)(F)F,geom_drugs,True,batch3,0.9715290665626526,0.0079797813668847,0.0276148300617933,0.832935094833374
RLIFBXXCDPXVTL-UHFFFAOYSA-N,RLIFBXXCDPXVTL,N#Cc1c2c(c(-c3ccco3)[nH]c1=O)CCCC2,geom_drugs,True,batch3,0.468513935804367,0.0,0.0,0.0
RLIXVONFOXAXLN-UHFFFAOYSA-N,RLIXVONFOXAXLN,O=c1cc(NC2CCCCC2)c2ccccc2o1,geom_drugs,True,batch3,0.949233889579773,0.0111110005527734,0.0473207868635654,0.4754199981689453
RLJFTICUTYVZDG-UHFFFAOYSA-O,RLJFTICUTYVZDG,CSc1ccc2c(c1)C(N1CC[NH+](C)CC1)Cc1ccccc1S2,geom_drugs,True,batch3,0.9929835200309752,0.0449784994125366,0.103714071214199,0.4322898387908935
RLOJAFTZOANIHB-UHFFFAOYSA-N,RLOJAFTZOANIHB,Cc1ccc(O)c(-c2cc(C(F)(F)F)[nH]n2)c1,geom_drugs,True,batch3,0.7457547783851624,0.0004474579764064,0.0120208235457539,0.6363455653190613
RMMXTBMQSGEXHJ-UHFFFAOYSA-N,RMMXTBMQSGEXHJ,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,geom_drugs,True,batch3,1.0,0.0750763118267059,0.0825815126299858,0.4584039747714996
RMNPBYDOBFXBFH-UHFFFAOYSA-N,RMNPBYDOBFXBFH,CC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,geom_drugs,True,batch3,0.9455856084823608,0.0040044505149126,0.0089431377127766,0.0522887967526912
RMPHLHTWKSAGOP-UHFFFAOYSA-N,RMPHLHTWKSAGOP,Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1,geom_drugs,True,batch3,0.6205264925956726,0.0117849353700876,0.0117849363014101,0.4917419850826263
RNGGBGHMQHFNPX-UHFFFAOYSA-N,RNGGBGHMQHFNPX,O=C(Cc1ccc(F)cc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3894473910331726
RNXSCPPGHZOXFA-UHFFFAOYSA-N,RNXSCPPGHZOXFA,NC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2,geom_drugs,True,batch3,0.4944573938846588,0.0,0.0,0.0
ROEMBHZFNMLLSU-UHFFFAOYSA-N,ROEMBHZFNMLLSU,Cc1cc(C)c2nc3c(c(C(=O)O)c2c1)CCC3,geom_drugs,True,batch3,0.598231315612793,0.0210256520658731,0.1435647755861282,0.0
ROGKAMRACWLKAA-VIZOYTHASA-N,ROGKAMRACWLKAA,Cc1ccsc1/C=N/Nc1ccc(F)cc1F,geom_drugs,True,batch3,0.7964256405830383,0.0,0.0,0.5541846752166748
ROGKOAGYWALUMD-UHFFFAOYSA-O,ROGKOAGYWALUMD,Cn1cccc1C[NH2+]CCc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0379785671830177,0.1489873081445694,0.0
RONZAEMNMFQXRA-INIZCTEOSA-N,RONZAEMNMFQXRA,CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1,geom_drugs,True,batch3,0.5722878575325012,0.0035374681465327,0.1475894749164581,0.2799492180347442
RONZAEMNMFQXRA-UHFFFAOYSA-N,RONZAEMNMFQXRA,CN1CCN2c3ncccc3Cc3ccccc3C2C1,geom_drugs,True,batch3,0.6719930768013,0.0002053878270089,0.1375785917043686,0.1804952919483184
ROPKWTXXAWVJOY-UHFFFAOYSA-N,ROPKWTXXAWVJOY,Cc1cccc(Nc2nc3c(s2)CCCC3)c1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.0
ROWKHRWNMQPEIS-UHFFFAOYSA-N,ROWKHRWNMQPEIS,S=C(Nc1ccc2nsnc2c1)N1CCCC1,geom_drugs,True,batch3,0.520400881767273,0.0,0.0,0.2468923777341842
RPINYTXGRGTBJH-UHFFFAOYSA-N,RPINYTXGRGTBJH,CCCNC(=O)Cn1nc(C(F)(F)F)cc1C,geom_drugs,True,batch3,1.0,0.0053733610548079,0.0129333594813942,0.1823292225599289
RPLCPCMSCLEKRS-BPIQYHPVSA-N,RPLCPCMSCLEKRS,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC,geom_drugs,True,batch3,1.0,0.0,0.0,0.4808344841003418
RPLCPCMSCLEKRS-UHFFFAOYSA-N,RPLCPCMSCLEKRS,C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,geom_drugs,True,batch3,1.0,0.0,0.0,0.8388451337814331
RPSUUNBXYWODIB-UHFFFAOYSA-N,RPSUUNBXYWODIB,COc1cc2c(cc1OC)C(SC)=NC(C)(C)C2,geom_drugs,True,batch3,0.9711086750030518,0.006480548530817,0.120712973177433,0.3057829439640045
RPYFWWHSPMJDNM-UHFFFAOYSA-O,RPYFWWHSPMJDNM,COc1ccc2c(c1)cc1n2CC[NH+]2CCCN=C12,geom_drugs,True,batch3,1.0,0.1528935581445694,0.1587813049554824,0.3396425247192383
RQAOBTNDYPBPBV-UHFFFAOYSA-N,RQAOBTNDYPBPBV,Cc1ccc2cc(C)c(N3CCC(C)CC3)nc2c1,geom_drugs,True,batch3,1.0,0.0625043734908104,0.1472864896059036,0.0
RQLIPOSZNGLUQJ-UHFFFAOYSA-N,RQLIPOSZNGLUQJ,O=C(Nc1ccc2c(c1)OCO2)N1CCCC1,geom_drugs,True,batch3,0.7198113203048706,0.0252045486122369,0.0427038893103599,0.4288382828235626
RQXXKJZDJUYEOC-UHFFFAOYSA-N,RQXXKJZDJUYEOC,O=C(NC1(C(F)(F)F)OCCO1)c1ccc(F)cc1,geom_drugs,True,batch3,0.8718238472938538,0.0023766695521771,0.0076991845853626,0.2276437878608703
RRNBLJTXLSDAQN-UHFFFAOYSA-N,RRNBLJTXLSDAQN,O=C1CCNc2ccc(-c3ccccc3)cc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.2853870987892151
RRQBCJDYYQAJST-UHFFFAOYSA-N,RRQBCJDYYQAJST,CCN1CCN(c2nc3ccccc3s2)CC1,geom_drugs,True,batch3,1.0,0.0176682770252227,0.1302492618560791,0.2722261250019073
RRSYKKZKLHUNEZ-UHFFFAOYSA-N,RRSYKKZKLHUNEZ,FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1,geom_drugs,True,batch3,0.7980621457099915,0.0094519164413213,0.0108346315100789,0.9637930393218994
RRWANTVEMKYDHW-UHFFFAOYSA-N,RRWANTVEMKYDHW,O=C1CC(c2ccccc2)c2c(O)cc(O)cc2O1,geom_drugs,True,batch3,0.8195165395736694,0.0019797284621745,0.0433524288237094,0.2094744443893432
RSABFJRZWWKBQI-UHFFFAOYSA-N,RSABFJRZWWKBQI,Cc1c(C)c(C)c(CN2CCCC2)c(C)c1C,geom_drugs,True,batch3,0.9014156460762024,0.1536719799041748,0.159331202507019,0.4944434762001037
RSIHSRDYCUFFLA-DYKIIFRCSA-N,RSIHSRDYCUFFLA,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O,geom_drugs,True,batch3,1.0,0.0,0.0,0.9545153975486756
RSUCCTSHSZOQQS-UHFFFAOYSA-N,RSUCCTSHSZOQQS,OC1(c2cccs2)CN(c2ccccc2)C2=[N+]1CCCC2,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.2886375486850738
RTCYQRHPJZIWRK-UHFFFAOYSA-N,RTCYQRHPJZIWRK,Cc1ccc(NC(=O)c2cnccn2)c(Br)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4977617859840393
RTLIEMOQHXGJEE-UHFFFAOYSA-N,RTLIEMOQHXGJEE,N#Cc1c(F)cccc1NCc1cccnc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.8432231545448303
RTLMOYXIHOTFIH-UHFFFAOYSA-N,RTLMOYXIHOTFIH,Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch3,0.918005645275116,0.0005105878808535,0.0126905255019664,0.2411074936389923
RTPJIANPZOSOFC-UHFFFAOYSA-N,RTPJIANPZOSOFC,O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.4106980860233307
RTYKZXSWOAWXDS-UHFFFAOYSA-N,RTYKZXSWOAWXDS,CC1=CC(C)(C)NC(=S)N1c1cccc2ccccc12,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.0
RUHLUUNUEACYMX-UHFFFAOYSA-N,RUHLUUNUEACYMX,COc1ccccc1NC(=S)c1ccccc1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.5574438571929932
RUHQGRNZZQGBIG-UHFFFAOYSA-N,RUHQGRNZZQGBIG,CC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.0
RULLULHXQRMGMI-UHFFFAOYSA-N,RULLULHXQRMGMI,CCOC(=O)c1c2n(c3ccc(O)cc13)CCC2,geom_drugs,True,batch3,0.4985260963439941,0.032628808170557,0.04779988899827,0.7233951687812805
RULRBRJNTKCLLS-UHFFFAOYSA-N,RULRBRJNTKCLLS,C=CCn1c(C(CC)CC)nc2ccccc21,geom_drugs,True,batch3,0.8454599976539612,0.1421404629945755,0.1579184383153915,0.4977054595947265
RVRGKIYDOLOVIA-UHFFFAOYSA-N,RVRGKIYDOLOVIA,Cc1cccc(NC(=O)C2C3CCCCC32)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.9587498903274536
RVVOXVPZROWMFT-UHFFFAOYSA-N,RVVOXVPZROWMFT,Cc1cccc(C)c1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,0.8276538848876953,0.0,0.0,0.2709828913211822
RWMDMPWWLFFVKE-UHFFFAOYSA-N,RWMDMPWWLFFVKE,Cc1cc(Cl)c(OCCn2ccnc2)c(Br)c1,geom_drugs,True,batch3,1.0,0.0924599096179008,0.191909059882164,0.5164893269538879
RWRHFNFMKNPHAB-JYRVWZFOSA-N,RWRHFNFMKNPHAB,O=C1Nc2ccc(Br)cc2/C1=C/C1CC=CCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3682807087898254
RWVGBVDUMPFZFL-UHFFFAOYSA-N,RWVGBVDUMPFZFL,O=C1CC(c2ccccc2)CCc2sccc2N1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2595382332801819
RXFCFVUSGXCZPN-UHFFFAOYSA-N,RXFCFVUSGXCZPN,N#Cc1cc(N)ccc1Sc1ccc(Cl)cc1,geom_drugs,True,batch3,0.59416264295578,0.0,0.0,0.8175494074821472
RXYDFGCDLFMFIQ-UHFFFAOYSA-N,RXYDFGCDLFMFIQ,O=C(Nc1ccccc1)N1CCCc2ccccc21,geom_drugs,True,batch3,0.8454599976539612,0.0352559573948383,0.0367206968367099,0.3877277076244354
RYBMWOVWDBBANP-UHFFFAOYSA-N,RYBMWOVWDBBANP,Clc1ccccc1C1SCC2Nc3ccccc3CN21,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.6528735160827637
RYHKUDQNUXCKPV-UHFFFAOYSA-N,RYHKUDQNUXCKPV,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1,geom_drugs,True,batch3,0.9938242435455322,0.0,0.0,0.6827940344810486
RYKWISYLDAUBJQ-UHFFFAOYSA-N,RYKWISYLDAUBJQ,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3856042325496673
RYTWUTIPDVPQJU-UHFFFAOYSA-N,RYTWUTIPDVPQJU,CC(O)c1nc2ccccc2n1C1CCCCC1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.5415555834770203
RYUUGHLKIIULMT-UHFFFAOYSA-N,RYUUGHLKIIULMT,O=C(Nc1ccccc1C(F)(F)F)c1ccccn1,geom_drugs,True,batch3,0.5722878575325012,0.001514884410426,0.0121571375057101,0.4216915667057037
RYWAPHHYLSVHRN-UHFFFAOYSA-N,RYWAPHHYLSVHRN,O=C(NCc1ccccc1)c1cccc(Br)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
RYZBTURGBZKRKT-UHFFFAOYSA-N,RYZBTURGBZKRKT,Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Cl,geom_drugs,True,batch3,0.9070757627487184,0.0,0.0,0.6572086215019226
RYZRCDYCHWUZLX-UHFFFAOYSA-N,RYZRCDYCHWUZLX,Cc1cc(C)cc(NC(=O)c2cccnc2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
SACRLESGJIHCMH-UHFFFAOYSA-N,SACRLESGJIHCMH,COc1ccccc1Nc1nc(C)cc(C)n1,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.0
SAEIYLNGMCDNQL-UHFFFAOYSA-N,SAEIYLNGMCDNQL,CCCN1CNC(=S)N(c2cccc(C)c2)C1,geom_drugs,True,batch3,0.8754721879959106,0.0,0.0,0.2178691774606704
SAKAFVKKYGXYEN-UHFFFAOYSA-N,SAKAFVKKYGXYEN,Cc1cccc(C(=O)Nc2ccc(O)cc2)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7176283597946167
SAQGGUMGWGCEHW-UHFFFAOYSA-N,SAQGGUMGWGCEHW,O=C1c2ccccc2COc2ccc(O)cc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
SBKNNFLJGWHKMG-UHFFFAOYSA-N,SBKNNFLJGWHKMG,c1ccc(NC2=Nc3ccccc3CS2)cc1,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.0
SBLFGWABFBUIIW-UHFFFAOYSA-N,SBLFGWABFBUIIW,O=c1nccc(SCc2ccc(Cl)cc2Cl)[nH]1,geom_drugs,True,batch3,1.0,0.0014886010903865,0.0466423854231834,0.0331699475646019
SCIAMDMLNUMNAD-UHFFFAOYSA-N,SCIAMDMLNUMNAD,Oc1[nH]c2ccccc2c1C1=NCCCCC1,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.3092988431453705
SCODHAATHCJGBG-UHFFFAOYSA-N,SCODHAATHCJGBG,CNC(=O)c1c(Cl)cnn1-c1ccc(F)cc1,geom_drugs,True,batch3,0.6707769632339478,0.0,0.0,0.1969801634550094
SCPRJXKNFHBUKU-UHFFFAOYSA-N,SCPRJXKNFHBUKU,CN1CN(C)c2ccc([N+](=O)[O-])c3cccc1c23,geom_drugs,True,batch3,0.4466391503810882,0.0,0.0,0.4373921751976013
SCQVYKLRVXSLTR-UHFFFAOYSA-N,SCQVYKLRVXSLTR,CC(=NC1CC1)C1=C(O)c2ccccc2C1=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.2118618637323379
SCWDIXHHIUWDED-UHFFFAOYSA-N,SCWDIXHHIUWDED,Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2,geom_drugs,True,batch3,0.8195165395736694,0.0024351479951292,0.153899684548378,0.0
SDNZUJVGLDNXCM-UHFFFAOYSA-N,SDNZUJVGLDNXCM,Cc1nc(N)nc(OCC(F)(F)C(F)F)c1Br,geom_drugs,True,batch3,0.649322509765625,0.0024985049385577,0.0076570529490709,0.8694342970848083
SDZHBLLDERIZLY-UHFFFAOYSA-N,SDZHBLLDERIZLY,O=[N+]([O-])c1ccc(-c2csc3[n+]2CCS3)cc1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.2987724542617798
SEUMPHLDWPKWRO-UHFFFAOYSA-O,SEUMPHLDWPKWRO,CC(=O)N1c2ccccc2CCc2ccc([NH3+])cc21,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.2368728965520858
SEZGUXBRYGQGQC-UHFFFAOYSA-N,SEZGUXBRYGQGQC,CC(=O)NCc1nc2ccccc2n1C(C)C,geom_drugs,True,batch3,1.0,0.0,0.0,0.3945889472961426
SEZQLZXMGRHNEO-UHFFFAOYSA-N,SEZQLZXMGRHNEO,O=S(=O)(c1ccccc1)N1CN2CCN(C2)C1,geom_drugs,True,batch3,1.0,0.1519738584756851,0.1620605140924453,0.8821731209754944
SFFXAQKCXWVXLW-UHFFFAOYSA-N,SFFXAQKCXWVXLW,OC1=C(O)c2nc3cc(C(F)(F)F)ccc3nc21,geom_drugs,True,batch3,0.9398804306983948,0.0041214046068489,0.0102616716176271,0.2265198081731796
SFHSJIIGEYATGF-UHFFFAOYSA-N,SFHSJIIGEYATGF,CC(=Nc1ccccc1C)C1=C(O)CSC1=O,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.3721294999122619
SGGZOAMFHBBQNJ-UHFFFAOYSA-N,SGGZOAMFHBBQNJ,ON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch3,1.0,0.0095643205568194,0.0541478656232357,0.9581377506256104
SGIKZJPBBQPXKU-UHFFFAOYSA-N,SGIKZJPBBQPXKU,Nc1c2c(nc3sc4c(c13)CCCC4)CCCCCC2,geom_drugs,True,batch3,1.0,0.0542777925729751,0.1694866269826889,0.0339921303093433
SGZDFERKUQVERA-UHFFFAOYSA-N,SGZDFERKUQVERA,O=C(c1c[nH]c2ccccc12)N1CCOCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7653924822807312
SHCXGJHICMETQC-UHFFFAOYSA-N,SHCXGJHICMETQC,O=C(Cc1ccccc1)NCc1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4653072357177734
SHEJJHHIVQJUAG-UHFFFAOYSA-N,SHEJJHHIVQJUAG,CC(=O)N1CCN=C1SCc1ccc(Cl)cc1,geom_drugs,True,batch3,0.9070757627487184,0.0897172689437866,0.0900163799524307,0.6360971927642822
SHTMRQNUGGJOJF-SNAWJCMRSA-N,SHTMRQNUGGJOJF,O=C(/C=C/c1cccc(F)c1)Nc1nccs1,geom_drugs,True,batch3,0.7964256405830383,0.0,0.0,0.2490067332983017
SHZSADZRVMGPOK-UHFFFAOYSA-N,SHZSADZRVMGPOK,O=C(Nc1ccc(F)c(Cl)c1)c1cccnc1,geom_drugs,True,batch3,0.7323927283287048,0.0,0.0,0.1718634516000747
SIGJNZNVFFSVRA-UHFFFAOYSA-N,SIGJNZNVFFSVRA,Cc1c2c(nc3ccccc13)SC(C(Cl)Cl)C2,geom_drugs,True,batch3,0.7952245473861694,0.0624115914106369,0.1709016114473343,0.2759864330291748
SIRASIFDDHQDAO-UHFFFAOYSA-N,SIRASIFDDHQDAO,CC(=O)C1=C(C)NC(=O)CC1c1ccc(F)cc1,geom_drugs,True,batch3,0.8235852122306824,0.0,0.0,0.5567778944969177
SIWMMFHMHBTSQJ-UHFFFAOYSA-O,SIWMMFHMHBTSQJ,Cc1[nH]c2c(C(F)(F)F)cccc2c1CC[NH3+],geom_drugs,True,batch3,0.8936986327171326,0.0111777326092123,0.112032875418663,0.0
SIXHSLJCOHWHSM-UHFFFAOYSA-O,SIXHSLJCOHWHSM,Cc1ccc(CN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,0.9970521926879884,0.0267091747373342,0.0497127808630466,0.542129397392273
SJEHQYIHAFTLMS-UHFFFAOYSA-N,SJEHQYIHAFTLMS,O=C1Nc2ccccc2C1Cc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.519445538520813
SJFFCHWYKKXQSL-UHFFFAOYSA-N,SJFFCHWYKKXQSL,Cc1c(CBr)[n+](=O)c2c(n1[O-])C(Br)CCC2Br,geom_drugs,True,batch3,0.3988208770751953,0.1663111299276352,0.1664197742938995,0.6041459441184998
SJZXYYGWOBQVKI-UHFFFAOYSA-N,SJZXYYGWOBQVKI,CC(=O)CC(=O)Nc1ccc2ccccc2c1,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.0
SKFULNCSIUMGNL-UHFFFAOYSA-N,SKFULNCSIUMGNL,Cc1ccc(C)c(NC(=S)N2CCCCCC2)c1,geom_drugs,True,batch3,0.927359104156494,0.0,0.0,0.454805850982666
SKOLRLSBMUGVOY-GBJTYRQASA-N,SKOLRLSBMUGVOY,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,geom_drugs,True,batch3,1.0,0.1008737459778785,0.1321517378091812,0.4914155304431915
SLRCCWJSBJZJBV-TUVASFSCSA-O,SLRCCWJSBJZJBV,C1CC[NH+]2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1,geom_drugs,True,batch3,1.0,0.0357174687087535,0.0836996510624885,0.0
SLRCCWJSBJZJBV-UHFFFAOYSA-O,SLRCCWJSBJZJBV,C1CCN2CC3CC(C[NH+]4CCCCC34)C2C1,geom_drugs,True,batch3,0.953302562236786,0.0762706398963928,0.0763344168663024,0.6490561366081238
SLRCCWJSBJZJBV-ZQDZILKHSA-N,SLRCCWJSBJZJBV,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,geom_drugs,True,batch3,1.0,0.0314032435417175,0.0839969515800476,0.7191075086593628
SLZUHONXPXRHFG-UHFFFAOYSA-N,SLZUHONXPXRHFG,CCC(=O)NC(=S)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch3,0.845880389213562,0.009067989885807,0.0091012883931398,0.4215918779373169
SMJDEMQXUJTDDK-UHFFFAOYSA-N,SMJDEMQXUJTDDK,Fc1ccc(NCc2ccccc2F)cc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.2233956009149551
SMNHRBNIYSORCH-UVTDQMKNSA-N,SMNHRBNIYSORCH,Cc1ccc2c(c1)/C(=C/c1ccccc1)C(=O)N2,geom_drugs,True,batch3,0.9192217588424684,0.0,0.0,0.2157249599695205
SMUCGWAIODOUCG-UHFFFAOYSA-N,SMUCGWAIODOUCG,O=c1cc(C(F)(F)F)nc(-c2ccccc2)[nH]1,geom_drugs,True,batch3,0.7935730814933777,0.0002644165360834,0.0101166861131787,0.1791375130414962
SMZMLCNTHXBCBB-UHFFFAOYSA-N,SMZMLCNTHXBCBB,Cc1ccc(C2NC(=O)c3ccccc3N2)s1,geom_drugs,True,batch3,0.598231315612793,0.0,0.0,0.5080199837684631
SNEMDTCMHCATEI-UHFFFAOYSA-O,SNEMDTCMHCATEI,Cc1cc[n+](CC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.713342547416687
SNIMDZAKEDALAU-UHFFFAOYSA-N,SNIMDZAKEDALAU,Fc1ccc(NC(=S)Nc2cccnc2)cc1Cl,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.4043719172477722
SNKVXXRYPBRGPX-UHFFFAOYSA-N,SNKVXXRYPBRGPX,Cc1ccsc1C(=O)N1CC(=O)Nc2ccccc21,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.0
SNNBVGRDRGGJFH-UHFFFAOYSA-N,SNNBVGRDRGGJFH,CNCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch3,0.9074961543083192,0.0206606872379779,0.0878663212060928,0.2032162994146347
SNYDNMJCUTVTPY-UHFFFAOYSA-N,SNYDNMJCUTVTPY,CN=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.7198113203048706,0.0105843674391508,0.0885345041751861,0.0950953885912895
SNZUAMJDPKNTCJ-UHFFFAOYSA-N,SNZUAMJDPKNTCJ,Cc1ccc2c(c1)C1C3CCC(C3)C1S(=O)N2,geom_drugs,True,batch3,0.8714034557342529,0.0,0.0,0.0159739535301923
SOBHBGAYEDVFJW-UHFFFAOYSA-N,SOBHBGAYEDVFJW,O=S(=O)(c1cccc2cccc(Cl)c12)N1CCCC1,geom_drugs,True,batch3,0.9849061965942384,0.0,0.0,0.0
SOHUAWQEVZMBOG-UHFFFAOYSA-N,SOHUAWQEVZMBOG,CC1(C)Cc2ccccc2C(Nn2cnnc2)=N1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.3276208639144897
SOLYWHCJVJWXIT-UHFFFAOYSA-O,SOLYWHCJVJWXIT,CCCCN1C2=NCCC[NH+]2c2cc(C)c(C)cc21,geom_drugs,True,batch3,0.9711086750030518,0.0150893535465002,0.0483411587774753,0.3004658818244934
SOPAHYKHHSLSLX-UHFFFAOYSA-N,SOPAHYKHHSLSLX,Cc1ccccc1NC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.0
SOTUJVFSOJALPO-UHFFFAOYSA-O,SOTUJVFSOJALPO,O=C1CN=C([NH2+]c2ccccc2F)N1c1ccccc1,geom_drugs,True,batch3,0.7704821825027466,0.0109968651086092,0.0470591820776462,0.2409887760877609
SOUKKKCMEOLENT-UHFFFAOYSA-N,SOUKKKCMEOLENT,S=C(NCc1ccccn1)Nc1ccccc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.4815171360969543
SPCLRIAZWZKWNU-UHFFFAOYSA-N,SPCLRIAZWZKWNU,Cc1ccc(C)c(C2(O)CC(C)N(C)CC2C)c1,geom_drugs,True,batch3,1.0,0.0966483727097511,0.1061019748449325,0.0
SPXSPOSYQMJSMI-UHFFFAOYSA-N,SPXSPOSYQMJSMI,COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.0
SPYXHVFCXBPTET-UHFFFAOYSA-N,SPYXHVFCXBPTET,C=CCNC(=O)c1c(C(F)(F)F)nn(C)c1Cl,geom_drugs,True,batch3,0.5341983437538147,0.0015526029746979,0.0128857977688312,0.2403694689273834
SQIYZBNATIFUHF-UHFFFAOYSA-N,SQIYZBNATIFUHF,CCN1c2ccccc2S(=O)(=O)c2ccccc21,geom_drugs,True,batch3,0.5463443398475647,0.0,0.0,0.4821427762508392
SQXMSOITIAZIOP-UHFFFAOYSA-N,SQXMSOITIAZIOP,O=C1N=c2ccccc2=C1c1sc(=O)[nH]c1O,geom_drugs,True,batch3,0.8373226523399353,0.0212629754096269,0.0581718981266021,0.0
SQZJQOZPSMPXOM-UHFFFAOYSA-N,SQZJQOZPSMPXOM,FC(F)(F)c1cnc(Sc2ncn[nH]2)c(Cl)c1,geom_drugs,True,batch3,0.8061544299125671,0.0078978147357702,0.0113710146397352,0.4849544763565063
SRKGQOMPUYHFAP-UHFFFAOYSA-N,SRKGQOMPUYHFAP,C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3,geom_drugs,True,batch3,0.6460495591163635,0.0,0.0,0.2716309130191803
SRMOWRGHSFUUDT-UHFFFAOYSA-N,SRMOWRGHSFUUDT,CNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,geom_drugs,True,batch3,0.8701874017715454,0.0,0.0,0.4552809298038482
SRSOPFHQIAZPOL-UHFFFAOYSA-N,SRSOPFHQIAZPOL,O=C1c2ccccc2C(=O)N1Nc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6176658868789673
SRZDVYZVEYALFB-UHFFFAOYSA-N,SRZDVYZVEYALFB,O=C1CC(c2ccccc2)=Nc2ccccc2N1,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.3056955337524414
SSRPOTWODWIGHO-UHFFFAOYSA-O,SSRPOTWODWIGHO,CC1C[NH+](C)C(C)(C)CC1(O)c1ccccc1,geom_drugs,True,batch3,1.0,0.0620163194835186,0.1139709278941154,0.2837787270545959
SSVYQKVUSXFNFY-UHFFFAOYSA-O,SSVYQKVUSXFNFY,CC12CCCC[NH+]1CCCc1c2[nH]c2ccccc12,geom_drugs,True,batch3,0.8932783007621765,0.0014736148295924,0.1114816442131996,0.1630241274833679
SSXVGKVTOJMWQE-UHFFFAOYSA-N,SSXVGKVTOJMWQE,O=C(Nc1ccccc1C(F)(F)F)c1cccnc1,geom_drugs,True,batch3,0.5463443398475647,0.001493364572525,0.0122269093990325,0.3751774728298187
SSZBXNLMXDTDKL-UHFFFAOYSA-N,SSZBXNLMXDTDKL,O=C(Nc1ccc(Br)cc1Cl)N1CCOCC1,geom_drugs,True,batch3,1.0,0.0200743805617094,0.0431113839149475,0.0
STBFRYOMWBQZCF-UHFFFAOYSA-N,STBFRYOMWBQZCF,OCCNc1c2c(nc3ccccc13)CCCC2,geom_drugs,True,batch3,0.2772408723831177,6.554884294018848e-06,0.1511146873235702,0.0968433916568756
STHWVJYLUPJENK-UHFFFAOYSA-N,STHWVJYLUPJENK,CNC(=O)c1c(Br)cnn1-c1ccc(C)cc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.6693447828292847
STIVOUPKKBQHFS-UHFFFAOYSA-N,STIVOUPKKBQHFS,O=C1NC(c2ccc(Cl)cc2)=COc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.4534720182418823
STMXDGLZXDOVJG-UHFFFAOYSA-N,STMXDGLZXDOVJG,O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.681437611579895
STNUVBKFXRNDDS-UHFFFAOYSA-N,STNUVBKFXRNDDS,O=C1CC(c2ccc(F)cc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3873949646949768
SUHPZGRFOCEHTL-UHFFFAOYSA-N,SUHPZGRFOCEHTL,O=C(c1ccccc1)C1NC1c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
SUIZRDJCBVPASY-UHFFFAOYSA-O,SUIZRDJCBVPASY,CN1CC[NH+](CCc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch3,1.0,0.0166468136012554,0.1361778825521469,0.2849853038787842
SULCUNWTESHQHZ-UHFFFAOYSA-N,SULCUNWTESHQHZ,O=C(C#Cc1ccccc1)Nc1cccc(F)c1,geom_drugs,True,batch3,0.7935730814933777,0.0457141883671283,0.0467309542000293,0.6528517007827759
SUQHPWHGWMUOJD-UHFFFAOYSA-N,SUQHPWHGWMUOJD,O=C1NC(c2cccc(Cl)c2)Oc2ccccc21,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.816079318523407
SVFXPTLYMIXFRX-XJKSGUPXSA-O,SVFXPTLYMIXFRX,C[NH2+][C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,geom_drugs,True,batch3,1.0,0.0017339853802695,0.149689108133316,0.0918615385890007
SVTDYSXXLJYUTM-UHFFFAOYSA-N,SVTDYSXXLJYUTM,CNc1cccc2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
SVZJHCAXCIVKGK-UHFFFAOYSA-N,SVZJHCAXCIVKGK,NC(=O)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.6364919543266296
SWAJPHCXKPCPQZ-UHFFFAOYSA-N,SWAJPHCXKPCPQZ,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.929864466190338
SWBRAZBBBQLMAI-UHFFFAOYSA-N,SWBRAZBBBQLMAI,Cc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2283098995685577
SWKHKEBWLGTDBU-SNAWJCMRSA-N,SWKHKEBWLGTDBU,Nc1nccc(/C=C/c2c(F)cccc2Cl)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2683998644351959
SWXULQVATPAJON-UHFFFAOYSA-N,SWXULQVATPAJON,O=C(Nc1nccs1)c1csc2c1CCCC2,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.6813139915466309
SXAIOMBBQSGXRC-UHFFFAOYSA-N,SXAIOMBBQSGXRC,CCOC(=O)CNc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,1.0,0.0127274161204695,0.0273009706288576,0.7439901828765869
SXBNAILUCUXUFL-RAXLEYEMSA-N,SXBNAILUCUXUFL,CC1(C)CC2CC(C)(CN2/C=C2/CCCCC2=O)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
SXHJFACKRQUEPO-KHPPLWFESA-N,SXHJFACKRQUEPO,CCC1=C/C(=C/N(C)c2ccccc2)C(=O)S1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.0
SXOUOZZQWKGWDU-UHFFFAOYSA-N,SXOUOZZQWKGWDU,O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.6157132387161255
SXPGKJBGNRWPBT-UHFFFAOYSA-N,SXPGKJBGNRWPBT,Cc1cc(N2CCCCC2)nc2c(C)cccc12,geom_drugs,True,batch3,0.8754721879959106,0.0918941497802734,0.0990345329046249,0.4399510025978088
SXPRPSIWSHFDTE-UHFFFAOYSA-N,SXPRPSIWSHFDTE,COC(=O)C(F)(F)Sc1c(C)[nH]c2ccccc12,geom_drugs,True,batch3,0.9468017220497132,0.0049789799377322,0.0345789790153503,0.9867098927497864
SXPSZIHEWFTLEQ-UHFFFAOYSA-N,SXPSZIHEWFTLEQ,Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.7187564969062805
SXZQBHIETAQNHQ-UHFFFAOYSA-O,SXZQBHIETAQNHQ,Cc1cc(C)nc([NH2+]c2ccc(Cl)cc2C)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.226776584982872
SYJOJINJYYDHFL-UHFFFAOYSA-N,SYJOJINJYYDHFL,CC(Cl)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,0.9946349859237672,0.0085377981886267,0.010804058983922,0.6044169068336487
SYKYJFCQOJCHQL-UHFFFAOYSA-N,SYKYJFCQOJCHQL,Cc1nc(N)c(C#N)c(-c2cccnc2)c1C,geom_drugs,True,batch3,0.6719930768013,0.0,0.0,0.2814096212387085
SYORFDLAKRSGMU-JPCFUAGBSA-N,SYORFDLAKRSGMU,NC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,0.7956299185752869,0.0012777295196428,0.0414146929979324,0.1537491828203201
SYVAXBZGMNXKSU-UHFFFAOYSA-N,SYVAXBZGMNXKSU,C[N+]1=C2CCCCCN2C(O)(c2ccccc2)C1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.2044271230697631
SYWOYULYYTYSIU-UHFFFAOYSA-N,SYWOYULYYTYSIU,Fc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.7512151598930359
SYXCGDBAJXDIOY-UHFFFAOYSA-N,SYXCGDBAJXDIOY,CCCN1c2cccc3cccc(c23)S1(=O)=O,geom_drugs,True,batch3,0.7238799929618835,0.0,0.0,0.2984687387943268
SZBYGOAKJVWDOK-UHFFFAOYSA-N,SZBYGOAKJVWDOK,CN(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O,geom_drugs,True,batch3,1.0,0.0314652509987354,0.1385763734579086,0.2940126657485962
SZDKEIKBDDMERI-UHFFFAOYSA-N,SZDKEIKBDDMERI,O=C(C1=NNCC1c1ccc(Cl)cc1)C1CO1,geom_drugs,True,batch3,1.0,0.0,0.0,0.053587507456541
SZWJOMFGHPFQSN-UHFFFAOYSA-N,SZWJOMFGHPFQSN,CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCCC2)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
SZWQTUDQCUAWBA-UHFFFAOYSA-N,SZWQTUDQCUAWBA,OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1,geom_drugs,True,batch3,0.7076653242111206,0.0,0.0,0.6013361215591431
SZZBRBACJAEQMR-UHFFFAOYSA-N,SZZBRBACJAEQMR,O=C1C2CCC(C(O)C2)N1Cc1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
TUALWOICWDRQRR-UHFFFAOYSA-N,TUALWOICWDRQRR,CCC1CC[N+]2(C)CCC3=C(CCC3)C2(C)C1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
TUKFFPXAFXRQFV-FMIVXFBMSA-N,TUKFFPXAFXRQFV,N#C/C(=C\c1ccc[nH]1)C(=O)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.532045841217041
TUUPIYGCLBCPAD-UHFFFAOYSA-O,TUUPIYGCLBCPAD,Cc1ccccc1CN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch3,0.9970521926879884,0.0047355839051306,0.0492753162980079,0.2194862514734268
TUVIAGYMVDLDJA-UHFFFAOYSA-N,TUVIAGYMVDLDJA,O=C1N=c2ccccc2=C1c1[nH]c(=S)[nH]c1O,geom_drugs,True,batch3,0.8413913249969482,0.0,0.0,0.3736914396286011
TUVQGMVEYGDMKL-UHFFFAOYSA-N,TUVQGMVEYGDMKL,Cc1nc2c(F)c(F)c(C(F)(F)F)c(F)c2[nH]1,geom_drugs,True,batch0|batch3,0.8941190242767334,0.0057796803303062,0.0120592294260859,0.7374939918518066
TUYCVEKDAWBSEH-UHFFFAOYSA-N,TUYCVEKDAWBSEH,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)c(C)o1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7015801072120667
TUZNSVHPQINMJX-UHFFFAOYSA-N,TUZNSVHPQINMJX,Cc1ccnc(NS(=O)(=O)c2ccccc2)c1,geom_drugs,True,batch3,0.9670400023460388,0.0,0.0,0.3653275072574615
TVADPXIRRHRBCI-UHFFFAOYSA-N,TVADPXIRRHRBCI,Cc1occc1C(=O)Nc1c(Cl)cccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.4927669465541839
TVBVWQBKHMVVAE-SFQUDFHCSA-N,TVBVWQBKHMVVAE,Fc1ccc2c(c1)/C(=N/Nc1ccccn1)CCS2,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.3481471240520477
TVVGMYAKARPYAQ-UHFFFAOYSA-N,TVVGMYAKARPYAQ,N=c1sc2c(n1Cc1ccccc1)CCCC2,geom_drugs,True,batch3,0.8454599976539612,0.0985267534852027,0.1307423412799835,0.3637017607688904
TVVMJJUFHKECTJ-UHFFFAOYSA-N,TVVMJJUFHKECTJ,O=C(Nc1cccc2c1CCCC2)c1ccccc1F,geom_drugs,True,batch3,0.8701874017715454,0.0,0.0,0.300626665353775
TVVVIJDMLMSZOM-UHFFFAOYSA-N,TVVVIJDMLMSZOM,O=C(Oc1ccc[nH]c1=O)c1cccc(Cl)c1,geom_drugs,True,batch3,0.8932783007621765,0.0206758957356214,0.0475373715162277,0.0
TVXDSWUMDVVFSL-XYOKQWHBSA-N,TVXDSWUMDVVFSL,O=C1Nc2ccccc2S/C1=C/c1cccs1,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.3360933661460876
TXDUTHBFYKGSAH-UHFFFAOYSA-N,TXDUTHBFYKGSAH,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.0830754712224006
TXFLAQKJWVFTOH-UHFFFAOYSA-N,TXFLAQKJWVFTOH,CC1CCCN(c2nc3ccsc3c(=O)s2)C1,geom_drugs,True,batch3,1.0,0.0969114750623703,0.1016366854310035,0.465245634317398
TXFUBWVBNGSLEH-UHFFFAOYSA-N,TXFUBWVBNGSLEH,c1nc2n(n1)C1=C(CCCC1)C1(CCCCC1)N2,geom_drugs,True,batch3,0.3728773891925812,0.0,0.0,0.0
TXSZKHYGGCIDOC-UHFFFAOYSA-N,TXSZKHYGGCIDOC,Cc1[nH]ccc(=O)c1OCc1c(F)cccc1Cl,geom_drugs,True,batch3,1.0,0.0,0.0,0.3568032681941986
TXTIDJPQKINVND-UHFFFAOYSA-N,TXTIDJPQKINVND,c1sc2[n+](c1C13CC4CC(CC(C4)C1)C3)CCS2,geom_drugs,True,batch3,1.0,0.0,0.0,0.28160560131073
TXTLCPGTCAUVNV-UHFFFAOYSA-N,TXTLCPGTCAUVNV,Nc1nc(C23CC4CC(CC(Cl)(C4)C2)C3)cs1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3983705341815948
TXVPEBSUCSHOGV-UHFFFAOYSA-N,TXVPEBSUCSHOGV,CCCNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,0.5763565301895142,0.014664732851088,0.0423632189631462,0.1509809345006942
TYAUOGRXDRZGRE-UHFFFAOYSA-N,TYAUOGRXDRZGRE,CN(C)C(=O)NC1c2ccccc2-c2ccccc21,geom_drugs,True,batch3,0.6501182317733765,0.020891623571515,0.0432975254952907,0.0
TYBRNGGSYFYIRM-UHFFFAOYSA-N,TYBRNGGSYFYIRM,CCc1ccccc1N1C(=O)CC(=O)NC1=O,geom_drugs,True,batch3,1.0,0.0153963714838027,0.042956780642271,0.2732821702957153
TYLKKIDXIOTCFK-UHFFFAOYSA-N,TYLKKIDXIOTCFK,Cc1cc(O)c(NC(=O)c2ccco2)cc1C,geom_drugs,True,batch3,0.8413913249969482,0.0,0.0,0.474372386932373
TYOXWPZCTSTNCC-UHFFFAOYSA-O,TYOXWPZCTSTNCC,Clc1cccc(CN2C3=NCCC[NH+]3c3ccccc32)c1,geom_drugs,True,batch3,0.93301922082901,0.0019048991380259,0.0505323372781276,0.1194414049386978
TYRNBNMNHGWMJA-UHFFFAOYSA-N,TYRNBNMNHGWMJA,Cc1ccc(NC(=O)c2cccc(Cl)c2)nc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
TYYYIRBPKNFFHA-BENRWUELSA-N,TYYYIRBPKNFFHA,O=C1CCCC/C1=C/NCc1ccc(F)cc1,geom_drugs,True,batch3,0.9698926210403442,0.1273829787969589,0.1596746444702148,0.3976329565048218
TZAYJUOYUXAKGJ-UHFFFAOYSA-N,TZAYJUOYUXAKGJ,CC12CN3CC(C)(CN(C1)C3c1ccc(F)cc1)C2,geom_drugs,True,batch3,0.995836079120636,0.1127815097570419,0.1551181524991989,0.463251382112503
TZDQYMKTCZPXLX-UHFFFAOYSA-N,TZDQYMKTCZPXLX,ClC1(Cl)CC1Cn1c(C2CC2)nc2ccccc21,geom_drugs,True,batch3,0.7457547783851624,0.1653918772935867,0.1658960580825805,0.4821663200855255
TZDXWCXPMMMYIQ-XYOKQWHBSA-N,TZDXWCXPMMMYIQ,O=C1NC(=S)N/C1=C/c1ccc2ccccc2c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.4272262454032898
TZEJXCIGVMTMDY-UHFFFAOYSA-N,TZEJXCIGVMTMDY,Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,geom_drugs,True,batch3,1.0,0.0038480279035866,0.0093168132007122,0.0
TZOWCMSWQPGHQA-UHFFFAOYSA-N,TZOWCMSWQPGHQA,CC(=O)Nc1nn(C)c2nc3ccc(C)cc3cc12,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
UAFVYCBWJBEHFW-UHFFFAOYSA-O,UAFVYCBWJBEHFW,C[NH+](C)CCC1Sc2ccccc2Oc2ccccc21,geom_drugs,True,batch3,0.6541869640350342,0.0568322576582431,0.1252065151929855,0.0
UAHGNXFYLAJDIN-UHFFFAOYSA-N,UAHGNXFYLAJDIN,O=C(C=Cc1ccccc1)c1ccc(O)cc1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.0
UAJZOQAQALXJRJ-UHFFFAOYSA-N,UAJZOQAQALXJRJ,Nn1c(C2CCC2)nc2cc(Cl)ccc2c1=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
UANNCZVAVVEVCB-UHFFFAOYSA-N,UANNCZVAVVEVCB,CNc1ccc(Br)cc1C(O)c1ccccc1,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.8062505722045898
UAPYXBUBSURWBO-UHFFFAOYSA-N,UAPYXBUBSURWBO,Cc1ccc(-n2cc(C(C)(C)C)[nH]c2=S)cc1,geom_drugs,True,batch3,0.8454599976539612,0.0,0.0,0.6362828612327576
UAUJDKBNVRSJBD-UHFFFAOYSA-O,UAUJDKBNVRSJBD,C[NH+](C)CC(c1ccccc1)c1ccccc1,geom_drugs,True,batch3,0.9711086750030518,0.0082430439069867,0.131531149148941,0.0
UBFNLANNIJYXTN-UHFFFAOYSA-N,UBFNLANNIJYXTN,CC(=Nc1ccccc1)C1=C(O)CCCC1=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.9538856148719788
UBOUJZVCVJWNGL-UHFFFAOYSA-N,UBOUJZVCVJWNGL,CCC(C)Cn1c(C(C)C)nc2ccccc21,geom_drugs,True,batch3,0.7935730814933777,0.0535074658691883,0.1507696360349655,0.0
UBPDRMUBUKZJMM-UHFFFAOYSA-N,UBPDRMUBUKZJMM,CC1(C)CN(C(=S)Nc2ccc(F)cc2F)C1=O,geom_drugs,True,batch3,1.0,0.0,0.0,0.3430377840995788
UBWLQIWFVGUHBI-UHFFFAOYSA-N,UBWLQIWFVGUHBI,Cn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.4109898209571838
UCNWRYKLGQCBPK-UHFFFAOYSA-N,UCNWRYKLGQCBPK,CSc1ccccc1NC(=O)c1ccccn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6731247901916504
UDFQNHBUDAPXLK-JLHYYAGUSA-N,UDFQNHBUDAPXLK,Cc1ccc(N/C=C2\CCCCC2=O)c(C)c1,geom_drugs,True,batch3,1.0,0.073326826095581,0.150744155049324,0.9522334933280944
UDHFCFSYQUQJLF-UHFFFAOYSA-N,UDHFCFSYQUQJLF,CCCNC(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch3,1.0,0.0244390219449996,0.0279001146554946,0.6385661363601685
UDQILIFIYSJMCU-UHFFFAOYSA-O,UDQILIFIYSJMCU,Cc1ccc(C[NH2+]C(C)c2ccccc2)cc1,geom_drugs,True,batch3,1.0,0.147258847951889,0.1492843031883239,0.6654431819915771
UDVYIQVABLPQMT-UHFFFAOYSA-N,UDVYIQVABLPQMT,CCC(C)C12CN3CCN(CC(C)(C3)C1O)C2,geom_drugs,True,batch3,1.0,0.1259438544511795,0.1307998597621917,0.2057139575481414
UDXLBWATOSGLQT-UHFFFAOYSA-N,UDXLBWATOSGLQT,O=c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(Cl)[nH]1,geom_drugs,True,batch3,0.9767688512802124,0.0070744068361818,0.0120124677196145,0.6266620755195618
UEQUQVLFIPOEMF-UHFFFAOYSA-O,UEQUQVLFIPOEMF,CN1CC[NH+]2c3ccccc3Cc3ccccc3C2C1,geom_drugs,True,batch3,0.6460495591163635,0.0008186067570932,0.1466687172651291,0.0
UETYSSIXKKSCFG-UHFFFAOYSA-N,UETYSSIXKKSCFG,CN(C(=O)Nc1ccccc1)C1CCCCC1,geom_drugs,True,batch3,1.0,0.0195738896727561,0.0426306165754795,0.0
UFKTZIXVYHGAES-WDBKCZKBSA-N,UFKTZIXVYHGAES,CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,geom_drugs,True,batch3,1.0,0.062362365424633,0.1277296841144561,0.2164400964975357
UFLOGXMJFGAFPU-UHFFFAOYSA-N,UFLOGXMJFGAFPU,O=C1CCCC2=C1C(c1ccccc1)NC(=S)N2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.0
UFVDYITXJBCPMW-UHFFFAOYSA-N,UFVDYITXJBCPMW,N=C1CCC(=N)c2c1c(O)c1ccccc1c2O,geom_drugs,True,batch3,0.59416264295578,0.0,0.0,0.9002454280853271
UGFGDRANRAQQKT-UHFFFAOYSA-N,UGFGDRANRAQQKT,O=C(Nc1ccccc1O)c1ccccc1O,geom_drugs,True,batch3,0.9410965442657472,0.0,0.0,0.0
UGJNROSGGLULBP-UHFFFAOYSA-N,UGJNROSGGLULBP,Cc1ccc(CC(=O)Nc2ccncc2)cc1,geom_drugs,True,batch3,0.9970521926879884,0.0,0.0,0.5995990037918091
UGLONCRORZRLCR-FOWTUZBSSA-N,UGLONCRORZRLCR,C/C(=N\Nc1ccccc1C)c1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
UGMOURHXPFNHEE-UHFFFAOYSA-N,UGMOURHXPFNHEE,CN1CCN(C2OC(=O)c3ccccc32)CC1,geom_drugs,True,batch3,1.0,0.0403938218951225,0.0846592634916305,0.0
UGRZMQQFHKXTLU-UHFFFAOYSA-N,UGRZMQQFHKXTLU,O=C(Nc1ccc2c(c1)CCC2)c1cccc(F)c1,geom_drugs,True,batch3,0.9711086750030518,0.0,0.0,0.2355038076639175
UGSVUZQFISKBES-UHFFFAOYSA-N,UGSVUZQFISKBES,CC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21,geom_drugs,True,batch3,0.8199369311332703,0.0062831998802721,0.0110848918557167,0.3704764544963836
UGTAPLMVTQXQCM-UHFFFAOYSA-N,UGTAPLMVTQXQCM,O=[n+]1c2c(n([O-])c3cc(Cl)ccc31)CCCC2,geom_drugs,True,batch3,0.6079601049423218,0.0113620506599545,0.165584847331047,0.0
UHBOBJVSGUYSJN-UHFFFAOYSA-N,UHBOBJVSGUYSJN,Cc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,0.8195165395736694,0.0253442414104938,0.0291366782039403,0.0
UHQUVLUBUXSBBY-UHFFFAOYSA-N,UHQUVLUBUXSBBY,O=C(Nc1ccc(F)c(F)c1)c1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
UHRBDHPBCHWWAG-LJQANCHMSA-N,UHRBDHPBCHWWAG,CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(O)ccc1O2,geom_drugs,True,batch3,1.0,0.0,0.0,0.128796100616455
UHRBDHPBCHWWAG-UHFFFAOYSA-N,UHRBDHPBCHWWAG,CN1c2ccccc2C(C)(C)C12C=Cc1cc(O)ccc1O2,geom_drugs,True,batch3,1.0,0.0,0.0,0.7798923850059509
UIARFHIUIZVHPH-UHFFFAOYSA-N,UIARFHIUIZVHPH,ONC(=Nc1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,0.85518878698349,0.0176854096353054,0.1809813380241394,0.0
UIGDVTRFYLZIMA-UHFFFAOYSA-N,UIGDVTRFYLZIMA,O=C(NCc1ccccc1F)c1ccncc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2864493727684021
UJBFGXZADOGCDH-UHFFFAOYSA-N,UJBFGXZADOGCDH,O=C(Nc1cccc2ncccc12)C(Cl)(Cl)Cl,geom_drugs,True,batch3,0.7571350932121277,0.0,0.0,0.0
UJHBLSGKRDPGGZ-UHFFFAOYSA-N,UJHBLSGKRDPGGZ,C=CCSC1=Nc2sccc2C2=NC(=O)CN12,geom_drugs,True,batch3,0.4507078230381012,0.0413073264062404,0.0543860085308551,0.6239091753959656
UJJHDDJMKONPHZ-UHFFFAOYSA-O,UJJHDDJMKONPHZ,CC1CC2(CCCCC2)[NH2+]c2ccc3ccccc3c21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
UJQXZVLPQFZFJK-UHFFFAOYSA-N,UJQXZVLPQFZFJK,Cc1c2c(nc3ccccc13)CCC(C(C)(C)C)C2,geom_drugs,True,batch3,1.0,0.096625804901123,0.15285125374794,0.5215686559677124
UJRISZMDRIFQMH-UHFFFAOYSA-N,UJRISZMDRIFQMH,CNP1(NC)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,geom_drugs,True,batch3,0.2995360195636749,0.0479635521769523,0.049709215760231,0.5615056157112122
UJRSOTQEMKMWCD-UHFFFAOYSA-N,UJRSOTQEMKMWCD,Nc1nc(-c2cc3c(cc2Cl)OCCO3)cs1,geom_drugs,True,batch3,0.85518878698349,0.0,0.0,0.7772625684738159
UJSHBYQGQRPVNO-LLVKDONJSA-N,UJSHBYQGQRPVNO,CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1O,geom_drugs,True,batch3,1.0,0.0239115860313177,0.0480322130024433,0.7065186500549316
UJSHBYQGQRPVNO-UHFFFAOYSA-N,UJSHBYQGQRPVNO,CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O,geom_drugs,True,batch3,1.0,0.0239115860313177,0.0480322130024433,0.7065186500549316
UJTMRWGFAMDHQD-UHFFFAOYSA-N,UJTMRWGFAMDHQD,CC1(C)CCC(=O)C=C1Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch3,0.8495286703109741,0.0415362901985645,0.1467237472534179,0.2960951328277588
UJULROCCVRBGLM-UHFFFAOYSA-N,UJULROCCVRBGLM,Cc1cc(C2CC(=O)Nc3ccccc3S2)c(C)s1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5127882361412048
UJVLROJREVNNDO-UHFFFAOYSA-N,UJVLROJREVNNDO,CC1(C)CSC(=S)N1S(=O)(=O)c1ccccc1,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.1892299205064773
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VBHDECYADVHORN-UHFFFAOYSA-N,VBHDECYADVHORN,CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3,geom_drugs,True,batch3,0.59416264295578,0.0,0.0,0.5832242965698242
VBKLNLNPAJFRBR-UHFFFAOYSA-N,VBKLNLNPAJFRBR,O=C(NCc1ccc(F)cc1)c1cccnc1,geom_drugs,True,batch3,0.9929835200309752,0.0,0.0,0.0
VBOJGMYOTLQJGW-UHFFFAOYSA-N,VBOJGMYOTLQJGW,Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1O,geom_drugs,True,batch3,1.0,0.0,0.0,0.5754814147949219
VBWWTSFJJGQXRB-UHFFFAOYSA-N,VBWWTSFJJGQXRB,C=CCn1c(CC(C)(C)C)nc2ccccc21,geom_drugs,True,batch3,0.8195165395736694,0.1479311436414718,0.1660264879465103,0.4918320775032043
VCCUOIXZHXDHNI-UHFFFAOYSA-N,VCCUOIXZHXDHNI,Cc1cccc2c1CC(C)(C)NC2=C(C#N)C#N,geom_drugs,True,batch3,0.468513935804367,0.0,0.0,0.0
VCHVNZIIEOKWBA-UHFFFAOYSA-N,VCHVNZIIEOKWBA,Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)no1,geom_drugs,True,batch3,0.9289505481719972,0.0,0.0,0.6758031249046326
VCJGCFMRAFRJNE-UHFFFAOYSA-N,VCJGCFMRAFRJNE,FC(F)(F)c1cc(N2CCNCC2)c2ccccc2n1,geom_drugs,True,batch3,0.8495286703109741,0.0459890738129615,0.0931440219283104,0.0
VCRYPZHLSGMRQY-UHFFFAOYSA-N,VCRYPZHLSGMRQY,Nc1c2c(nc3sc4c(c13)CCCCC4)CCCC2,geom_drugs,True,batch3,0.8714034557342529,0.0586066618561744,0.1716326028108596,0.0416784770786762
VCWPYQBUIFTEFT-UHFFFAOYSA-N,VCWPYQBUIFTEFT,O=C(CSc1ccccn1)Nc1ccccc1F,geom_drugs,True,batch3,0.7716982960700989,0.0,0.0,0.7849129438400269
VCXTVZQCWGYYDA-UHFFFAOYSA-N,VCXTVZQCWGYYDA,CSc1ccccc1NC(=O)c1ccc(Cl)s1,geom_drugs,True,batch3,1.0,0.0,0.0,0.1496490836143493
VCZDSIYBQKXBQV-UHFFFAOYSA-N,VCZDSIYBQKXBQV,CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2,geom_drugs,True,batch3,0.8195165395736694,0.0,0.0,0.3448647856712341
VDDDGPNCRVQPPU-UHFFFAOYSA-N,VDDDGPNCRVQPPU,CN(N)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,geom_drugs,True,batch3,0.6460495591163635,0.0006971835973672,0.010067818686366,0.290165364742279
VDTDFVAFDHZFAK-UHFFFAOYSA-N,VDTDFVAFDHZFAK,Fc1cc(Br)ccc1NC(=S)Nc1ccccc1,geom_drugs,True,batch3,0.8475168943405151,0.0,0.0,0.0
VDVNAWMSFFMKDT-UHFFFAOYSA-N,VDVNAWMSFFMKDT,NNC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch3,0.9410965442657472,0.0,0.0,0.0
VEAUGEBKCBFOFE-UHFFFAOYSA-N,VEAUGEBKCBFOFE,Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.7445800304412842
VEHORJYPKNVWKA-UHFFFAOYSA-N,VEHORJYPKNVWKA,CC(C)(C)NC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,0.7020052075386047,0.0140037909150123,0.0424949415028095,0.1830722987651825
VETXZXVRMVCCNU-UHFFFAOYSA-N,VETXZXVRMVCCNU,C[n+]1cc(-c2ccccc2)n2c1CCCCC2,geom_drugs,True,batch3,0.94516521692276,0.0,0.0,0.6213222146034241
VEURDHASKSZBOL-UHFFFAOYSA-N,VEURDHASKSZBOL,O=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,1.0,0.0132271582260727,0.0435459949076175,0.0212057642638683
VEZNUKVMXCLWMM-UHFFFAOYSA-N,VEZNUKVMXCLWMM,Cc1ccc(Sc2ncccc2C(=O)O)cc1,geom_drugs,True,batch3,1.0,0.127580314874649,0.1785110682249069,0.3312055766582489
VFBYIWGNEQPFKZ-UHFFFAOYSA-N,VFBYIWGNEQPFKZ,Nc1ccccc1-c1nnc2n1CCCCC2,geom_drugs,True,batch3,1.0,0.0,0.0,0.7963629961013794
VFDIGQLCUZEPFS-UHFFFAOYSA-N,VFDIGQLCUZEPFS,COc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch3,0.9711086750030518,0.0599984526634216,0.1858696341514587,0.5894603133201599
VFJHMYJEVSOKEC-UHFFFAOYSA-N,VFJHMYJEVSOKEC,Cc1ccc(NC(=O)Nc2cccs2)c(Cl)c1,geom_drugs,True,batch3,0.9070757627487184,0.0208287835121154,0.0430716834962368,0.0
VFLJMXAJZZTHFU-UHFFFAOYSA-N,VFLJMXAJZZTHFU,S=C(NCc1ccccc1)NCc1ccco1,geom_drugs,True,batch3,0.8973469734191895,0.0,0.0,0.4832632541656494
VFPVODBYIHGLOT-UHFFFAOYSA-N,VFPVODBYIHGLOT,O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCC1,geom_drugs,True,batch3,1.0,0.0022438678424805,0.0114368675276637,0.3593054711818695
VFTXXPDSXZVEAD-UHFFFAOYSA-N,VFTXXPDSXZVEAD,c1ccc(-c2ccc(C3CCCN3)cc2)cc1,geom_drugs,True,batch3,1.0,0.1530759930610656,0.1537799090147018,0.8076266646385193
VFUJTCKUAPVJPD-UHFFFAOYSA-N,VFUJTCKUAPVJPD,Cn1c(-c2ccccc2)c[n+]2c1CCCCC2,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
VFVXHWZFYQGIQT-UHFFFAOYSA-N,VFVXHWZFYQGIQT,Cc1c(CC=C(Cl)Cl)c(=O)[nH]c2c(C)cccc12,geom_drugs,True,batch3,0.8430428504943848,0.0,0.0,0.176973670721054
VGBPPDQNGDRDDL-UHFFFAOYSA-N,VGBPPDQNGDRDDL,CSC(=Nc1ccc(Cl)cc1)N[n+]1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5628951191902161
VGDGJJWTJDNGFZ-UHFFFAOYSA-N,VGDGJJWTJDNGFZ,O=C(Cc1ccc(Cl)cc1)Nc1ccccn1,geom_drugs,True,batch3,0.9808375239372252,0.0,0.0,0.3771018087863922
VGGIPCOTCBCUBE-UHFFFAOYSA-N,VGGIPCOTCBCUBE,O=C(Nc1c2ccccc2nc2ccccc12)C(Cl)(Cl)Cl,geom_drugs,True,batch3,0.4361446499824524,0.0,0.0,0.2777163386344909
VGIAIOZJXQPRJP-UHFFFAOYSA-N,VGIAIOZJXQPRJP,Cc1ccccc1CNC(=O)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
VGKDLMBJGBXTGI-SJCJKPOMSA-O,VGKDLMBJGBXTGI,C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,geom_drugs,True,batch3,0.8949297666549683,0.0599079616367816,0.1428072899580001,0.4050085544586181
VGKDLMBJGBXTGI-SJKOYZFVSA-N,VGKDLMBJGBXTGI,CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,geom_drugs,True,batch3,1.0,0.107416845858097,0.140127807855606,0.6981452107429504
VGKDLMBJGBXTGI-UHFFFAOYSA-O,VGKDLMBJGBXTGI,C[NH2+]C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,geom_drugs,True,batch3,0.8949297666549683,0.0599079616367816,0.1428072899580001,0.4050085544586181
VGRNSVUSFJEXLM-UHFFFAOYSA-N,VGRNSVUSFJEXLM,O=C(Cc1ccccc1)NCc1cccnc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
VGYNIOSTZKBKNR-UHFFFAOYSA-N,VGYNIOSTZKBKNR,Cc1cccc(C)c1NC(=O)c1cnccn1,geom_drugs,True,batch3,0.7198113203048706,0.0,0.0,0.0
VGZBFFWHTDUILW-UHFFFAOYSA-N,VGZBFFWHTDUILW,FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1,geom_drugs,True,batch3,0.8714034557342529,0.0001318091963184,0.0089082084596157,0.1341320872306823
VHCWRPWRDICZKI-NVNXTCNLSA-N,VHCWRPWRDICZKI,C/C(=N/Nc1ccc(F)cc1)c1ccc(Cl)s1,geom_drugs,True,batch3,0.6339035630226135,0.0,0.0,0.0
VHDWOGYOEMMUHA-UHFFFAOYSA-N,VHDWOGYOEMMUHA,Cc1cnc(C(=O)Nc2ccc(F)c(F)c2)cn1,geom_drugs,True,batch3,0.9151530861854552,0.0,0.0,0.0
VHOLDVWNAVAZQQ-UHFFFAOYSA-N,VHOLDVWNAVAZQQ,O=C1c2ccccc2C2(c3ccccc3)NCCN12,geom_drugs,True,batch3,0.7935730814933777,0.1112707629799842,0.1590330749750137,0.5788038969039917
VHUHKOXOHOLDSZ-UHFFFAOYSA-N,VHUHKOXOHOLDSZ,Cc1ccc(CSc2[nH]c(=O)ncc2C)cc1,geom_drugs,True,batch3,0.9970521926879884,0.0002865471178665,0.0465857796370983,0.0
VHYCMJJCSBOKKQ-UHFFFAOYSA-N,VHYCMJJCSBOKKQ,FC(F)(F)C1=CC(c2ccc(Br)cc2)=NCCN1,geom_drugs,True,batch3,1.0,0.0002070570772048,0.0087142400443553,0.1756351888179779
VHZJVYSRENXYLA-UHFFFAOYSA-N,VHZJVYSRENXYLA,COc1cc(Cl)c(C)cc1Nc1ncccn1,geom_drugs,True,batch3,1.0,0.0,0.0,0.9982056617736816
VIDFDVRAHGVDSJ-UHFFFAOYSA-N,VIDFDVRAHGVDSJ,Cc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5344730019569397
VIRPPWOXGYLSSI-UHFFFAOYSA-N,VIRPPWOXGYLSSI,CC(NC(=O)c1ccccc1F)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
VITKMXPVZUWSEJ-UHFFFAOYSA-N,VITKMXPVZUWSEJ,[O-][n+]1c2c(nc3c1-c1ccccc1C3O)CCCC2,geom_drugs,True,batch3,1.0,0.0,0.0,0.6354631185531616
VIWZECRAKPJMGM-UHFFFAOYSA-N,VIWZECRAKPJMGM,O=C1CN(C(=O)c2ccccc2)c2ccccc2N1,geom_drugs,True,batch3,0.8932783007621765,0.0,0.0,0.6767879724502563
VJEYXGVMFJVREE-UHFFFAOYSA-N,VJEYXGVMFJVREE,Cc1cccc(C)c1N=C1C(=O)Nc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.4953454732894897
VJQXVQDZXSRKKR-UHFFFAOYSA-N,VJQXVQDZXSRKKR,O=C(Nc1ccc(F)c(Cl)c1)N1CCCCCC1,geom_drugs,True,batch3,1.0,0.0186797399073839,0.0425114333629608,0.0
VJYIFHVNPXXRNM-SNAWJCMRSA-N,VJYIFHVNPXXRNM,Nc1nccc(/C=C/c2c(Cl)cccc2Cl)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2321706265211105
VKAGEVMRXFAYGN-UHFFFAOYSA-O,VKAGEVMRXFAYGN,Fc1ccc(NC(=S)[NH2+]c2cccnc2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3954182863235473
VKCKAEAIIBQLJX-UHFFFAOYSA-O,VKCKAEAIIBQLJX,C[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,geom_drugs,True,batch3,1.0,0.0263152476400136,0.062752366065979,0.0
VKJNUFQMYDAIGK-UHFFFAOYSA-N,VKJNUFQMYDAIGK,CC(=O)N1CCN=C1SCc1ccc(Br)cc1,geom_drugs,True,batch3,0.9224947094917296,0.0886196792125701,0.0886399745941162,0.6781719326972961
VKKUIMMYFHBJIG-UHFFFAOYSA-N,VKKUIMMYFHBJIG,CN1CCN(C2=CC(=O)OC23CCCCC3)CC1,geom_drugs,True,batch3,1.0,0.076432429254055,0.0854457020759582,0.788435697555542
VKOQRJMVCYMJCP-UHFFFAOYSA-N,VKOQRJMVCYMJCP,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnn1,geom_drugs,True,batch3,0.86733478307724,0.0004856614687014,0.0123623311519622,0.2204955518245697
VKQGKOSWTAPJPJ-UHFFFAOYSA-N,VKQGKOSWTAPJPJ,C=CCC1Cc2c(Br)cccc2C(CC=C)N1,geom_drugs,True,batch3,0.676061749458313,0.1142366677522659,0.1180198937654495,0.716231644153595
VKWXAKYBRFHZQC-UHFFFAOYSA-N,VKWXAKYBRFHZQC,O=S(=O)(c1cccs1)N1CCc2ccccc21,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
VKXWUFXMJCHNGG-UHFFFAOYSA-N,VKXWUFXMJCHNGG,CC1CCCCC12NC(=S)N(c1ccccc1)N2,geom_drugs,True,batch3,0.9751774072647096,0.0,0.0,0.7910986542701721
VLBULEGEZPKUMX-UHFFFAOYSA-N,VLBULEGEZPKUMX,O=C(Nc1ccncc1)c1c(F)cccc1F,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
VLCLVWUAZTVFBV-UHFFFAOYSA-N,VLCLVWUAZTVFBV,Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1Cl,geom_drugs,True,batch3,0.5467647314071655,0.0088353548198938,0.0114301312714815,0.3211435377597809
VLKBTYIEMXMZDV-UHFFFAOYSA-N,VLKBTYIEMXMZDV,Cc1ccccc1N=C1Nc2ccccc2CS1,geom_drugs,True,batch3,1.0,0.0,0.0,0.6412623524665833
VMHVKYKHUFJZBI-UHFFFAOYSA-N,VMHVKYKHUFJZBI,Cc1ccsc1C1Nc2ccccc2C(=O)N1O,geom_drugs,True,batch3,0.5722878575325012,0.0,0.0,0.1537436544895172
VMWDBIOAPUWRNL-UHFFFAOYSA-N,VMWDBIOAPUWRNL,Cc1cc2c(cc1C)CN(c1ccccc1)C2,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
VMWNQDUVQKEIOC-UHFFFAOYSA-O,VMWNQDUVQKEIOC,C[NH+]1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3,geom_drugs,True,batch3,0.86733478307724,0.0213050786405801,0.1421986371278762,0.5433533191680908
VMWNQDUVQKEIOC-ZDUSSCGKSA-O,VMWNQDUVQKEIOC,C[NH+]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3,geom_drugs,True,batch3,0.9410965442657472,0.0064433082006871,0.1439538598060608,0.3156100511550903
VMWPHBAIOWWYLP-UHFFFAOYSA-N,VMWPHBAIOWWYLP,Clc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch3,0.9751774072647096,0.1619337052106857,0.1852227747440338,0.4968907833099365
VNKDDFRRCCZWOU-UHFFFAOYSA-N,VNKDDFRRCCZWOU,Oc1ccc2ccccc2c1CN1CCOCC1,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.8167755603790283
VNMFLSUEYXEXKE-UHFFFAOYSA-N,VNMFLSUEYXEXKE,O=C1CC(c2ccsc2)c2cc3c(cc2N1)OCCO3,geom_drugs,True,batch3,1.0,0.0,0.0,0.4170334935188293
VNRQQOWKTNBCAE-UHFFFAOYSA-N,VNRQQOWKTNBCAE,Cc1csc(NC(=O)c2cccc(C)c2C)n1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5649248361587524
VNYIRMCDZIGSSK-UHFFFAOYSA-N,VNYIRMCDZIGSSK,Fc1cccc(C2NC(=S)NC3=C2N2CCC3CC2)c1,geom_drugs,True,batch3,0.8495286703109741,0.0,0.0,0.7483407855033875
VOECJRQTKLYAPR-UHFFFAOYSA-N,VOECJRQTKLYAPR,CC(Nc1ncccc1C#N)c1ccccc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.5072458982467651
VOLSXVZVBJLBST-UHFFFAOYSA-N,VOLSXVZVBJLBST,S=C(NC12CC3CC(CC(C3)C1)C2)N1CCCC1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2177992314100265
VORLTYMMXXXFAP-UHFFFAOYSA-N,VORLTYMMXXXFAP,Cn1c2c(c3cc([N+](=O)[O-])ccc31)CCCC2,geom_drugs,True,batch3,0.6679243445396423,0.0,0.0,0.0
VOXZDWNPVJITMN-ZBRFXRBCSA-N,VOXZDWNPVJITMN,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,geom_drugs,True,batch3,1.0,0.0,0.0,0.3995509743690491
VOZPNPFLXSUMIB-UHFFFAOYSA-N,VOZPNPFLXSUMIB,O=S(=O)(c1cccs1)N1CCCc2ccccc21,geom_drugs,True,batch3,0.598231315612793,0.0,0.0,0.0
VPBLOJFGPORKQA-UHFFFAOYSA-N,Carmantadine,O=C(O)C1CCN1C12CC3CC(CC(C3)C1)C2,labeled,True,batch0|batch3,1.0,0.118112176656723,0.1190342977643013,0.5987002849578857
VQAHKSDVLUMPQC-UHFFFAOYSA-N,VQAHKSDVLUMPQC,Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)cn1,geom_drugs,True,batch3,0.9151530861854552,0.0,0.0,0.0
VQFFETHTMKZSKT-UHFFFAOYSA-N,VQFFETHTMKZSKT,CN1CCN(Cc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch3,0.8535974025726318,0.0032978218514472,0.0528787076473236,0.0
VQPJWSZWDZNVOJ-UHFFFAOYSA-N,VQPJWSZWDZNVOJ,O=C(O)C1Nc2c(O)cccc2C2C=CCC12,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.3420219719409942
VQTGKBAJYPPULX-UHFFFAOYSA-N,VQTGKBAJYPPULX,CCCCn1c2c(c(=N)c3c1CCC3)CCC2,geom_drugs,True,batch3,0.598231315612793,0.0075790965929627,0.162808358669281,0.2381353378295898
VQYOWZJUFOFYJJ-UHFFFAOYSA-N,VQYOWZJUFOFYJJ,c1ccc2c3c(c(CN4CCCC4)cc2c1)COC3,geom_drugs,True,batch3,0.86733478307724,0.09525828063488,0.1442378759384155,0.6320199370384216
VRBFGTYCCJRGFM-UHFFFAOYSA-N,VRBFGTYCCJRGFM,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,geom_drugs,True,batch3,0.7692810893058777,0.0112536149099469,0.0431194044649601,0.2857639491558075
VRFGGUCITZBUFC-UHFFFAOYSA-N,VRFGGUCITZBUFC,S=C(Nc1ccc2nccnc2c1)N1CCCC1,geom_drugs,True,batch3,0.7935730814933777,0.0,0.0,0.3874615728855133
VRFRWUMANFLDDC-UHFFFAOYSA-N,VRFRWUMANFLDDC,COc1cccc2c1C(=O)CC2NC(=O)C(F)(F)F,geom_drugs,True,batch3,0.9711086750030518,0.0004172296903561,0.0281855296343565,0.0070175351575016
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ZYGWFTGHRLCDGP-UHFFFAOYSA-N,ZYGWFTGHRLCDGP,NNc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,geom_drugs,True,batch3,0.5467647314071655,0.0104897366836667,0.0106025421991944,0.6890041828155518
ZYHPAHDJDNOOHD-UHFFFAOYSA-N,ZYHPAHDJDNOOHD,Oc1ccc(Cl)cc1C=Nc1ccccc1Br,geom_drugs,True,batch3,1.0,0.0,0.0,0.8008410334587097
ZYJWOSADBXOSQG-UHFFFAOYSA-N,ZYJWOSADBXOSQG,O=C(Nc1ccncc1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,0.6201061010360718,0.0212659817188978,0.0433342009782791,0.0
ZYVXIADCOFAZAY-UHFFFAOYSA-N,ZYVXIADCOFAZAY,Cc1ccccc1N1C(=O)c2ccccc2C1O,geom_drugs,True,batch3,1.0,0.0,0.0,0.0
ZYWATYHMAHIDIH-UHFFFAOYSA-N,ZYWATYHMAHIDIH,CNC(=O)N1c2ccccc2NC(=O)CC1C,geom_drugs,True,batch3,0.5722878575325012,0.0122815500944852,0.0426098965108394,0.4233085215091705
ZZBWSNKBZKPGAK-UHFFFAOYSA-N,ZZBWSNKBZKPGAK,Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O,geom_drugs,True,batch3,0.9410965442657472,0.0,0.0,0.4317494332790375
ZZGDHLONRSGMOB-UHFFFAOYSA-N,ZZGDHLONRSGMOB,Cc1ccccc1NC(=O)Nc1ccccc1Br,geom_drugs,True,batch3,0.8714034557342529,0.0422119796276092,0.0428710617125034,0.4301155805587768
ZZHQDSWFSXCCDJ-UHFFFAOYSA-N,ZZHQDSWFSXCCDJ,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1)C2,geom_drugs,True,batch3,1.0,0.0221266765147447,0.1193626075983047,0.0
ZZJYIKPMDIWRSN-HWBMXIPRSA-O,ZZJYIKPMDIWRSN,CC(C)(C)[C@]1(O)CC[NH+]2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,geom_drugs,True,batch3,1.0,0.1358216106891632,0.1367372721433639,0.7929155230522156
ZZLQGKUTUGIQNL-UHFFFAOYSA-N,ZZLQGKUTUGIQNL,Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,geom_drugs,True,batch3,0.7457547783851624,0.0,0.0,0.5107257962226868
ZZRIRLOTVWEOQO-UHFFFAOYSA-N,ZZRIRLOTVWEOQO,Cc1cccc(NC(=O)c2ccc(Cl)nc2)n1,geom_drugs,True,batch3,0.9151530861854552,0.0,0.0,0.0
ZZROCLXZUPWPLB-GZTJUZNOSA-N,ZZROCLXZUPWPLB,CCn1c2ccccc2c2cc(/C(C)=N/O)ccc21,geom_drugs,True,batch3,0.8195165395736694,0.0747696012258529,0.1821652501821518,0.0
ZZSCWBQWLHDVTP-UHFFFAOYSA-N,ZZSCWBQWLHDVTP,Cc1cc(NC(=O)c2cc(F)c(F)cc2Cl)no1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3583163619041443
ZZUBHVMHNVYXRR-UHFFFAOYSA-N,ZZUBHVMHNVYXRR,Oc1ccc(C2=Cc3ccc(O)cc3OC2)cc1,geom_drugs,True,batch3,1.0,0.0,0.0,0.2737997770309448
ZZVSTWVVMYTUJI-UHFFFAOYSA-N,ZZVSTWVVMYTUJI,O=C(Nc1cccc2c1[nH]c1ccccc12)C(F)(F)F,geom_drugs,True,batch3,0.6205264925956726,0.0126456376165151,0.0280831307172775,0.0
ZZVXVMRMJNDKKA-UHFFFAOYSA-N,ZZVXVMRMJNDKKA,O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12,geom_drugs,True,batch3,0.7676295638084412,0.0,0.0,0.2666852474212646
ZZWGPROUKMWALT-OQLLNIDSSA-N,ZZWGPROUKMWALT,Cc1ccc(Oc2ncccc2/C=N/O)cc1,geom_drugs,True,batch3,0.9192217588424684,0.0128781544044613,0.1435872614383697,0.3875260651111603
ZZZMZKNXBCZATI-UHFFFAOYSA-N,ZZZMZKNXBCZATI,O=C1CN(C(=S)Nc2ccccc2Cl)CCN1,geom_drugs,True,batch3,1.0,0.0,0.0,0.3200759589672088
AACAEFJUSSVLPI-UHFFFAOYSA-N,AACAEFJUSSVLPI,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(O)c1,geom_drugs,True,batch2,1.0,0.00256227562204,0.0115840677171945,0.5439218878746033
AADCDMQTJNYOSS-LBPRGKRZSA-O,AADCDMQTJNYOSS,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O,geom_drugs,True,batch2,1.0,0.0619168169796466,0.1305820196866989,0.1449962705373764
AHYYNNWYBJNWPG-UHFFFAOYSA-N,AHYYNNWYBJNWPG,O=[N+]([O-])c1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4268180429935455
AIARMSZYEHULPA-UHFFFAOYSA-N,AIARMSZYEHULPA,Cc1ccc(N2CN(CCC3=CCCCC3)CNC2=S)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3963489234447479
AICYLZXDRQQSPP-UHFFFAOYSA-O,AICYLZXDRQQSPP,C=CCOc1ccc(C[NH2+]Cc2cccnc2)cc1OCC,geom_drugs,True,batch2,1.0,0.073552131652832,0.1499920785427093,0.4245844185352325
AIDQJTGMUOXNPX-UHFFFAOYSA-N,AIDQJTGMUOXNPX,COc1ccc(NC(=O)CN2CCc3ccccc3C2)c(OC)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7609354257583618
AIFPBXPFZZSEOC-UHFFFAOYSA-N,AIFPBXPFZZSEOC,NC(=O)c1oc2ccccc2c1NC(=O)CN1CCCCC1,geom_drugs,True,batch2,0.7676295638084412,0.0303123351186513,0.0987231731414794,0.6569591164588928
AIJBVQPEQXKJFG-UHFFFAOYSA-N,AIJBVQPEQXKJFG,COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
AIKZERFDVSHASF-UHFFFAOYSA-N,AIKZERFDVSHASF,Cc1[nH]c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2c1C,geom_drugs,True,batch2,1.0,0.0186490193009376,0.1375628113746643,0.0
AIMMNOJYPGPOOG-UHFFFAOYSA-N,AIMMNOJYPGPOOG,Nc1nc(NCC2CCCO2)nc(NCC2CCCO2)c1[N+](=O)[O-],geom_drugs,True,batch2,0.676061749458313,0.0005972363869659,0.056106474250555,0.063459388911724
AIMPLYCZMJVFPW-UHFFFAOYSA-N,AIMPLYCZMJVFPW,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCOCC1,geom_drugs,True,batch2,1.0,0.0642311573028564,0.1310809105634689,0.2415785789489746
AINVUHXHKFLIQM-UHFFFAOYSA-N,AINVUHXHKFLIQM,O=C(NCCN1CCOCC1)c1ccccc1Oc1ccccc1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.2533513605594635
AIRTUKCRWWAWJD-UHFFFAOYSA-O,AIRTUKCRWWAWJD,CCN(CC)CC(=O)Nc1cc([NH+](C)C)nc2ccccc12,geom_drugs,True,batch2,0.6938678622245789,0.0016584058757871,0.0983552411198616,0.0195959229022264
AIUCUIILWJWUTQ-UHFFFAOYSA-N,AIUCUIILWJWUTQ,O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch2,1.0,0.0610085949301719,0.0830646529793739,0.6110239028930664
AIVBIMLPKQJCSA-UHFFFAOYSA-N,AIVBIMLPKQJCSA,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccn1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.7224122285842896
AIXLBYYCNAGIEU-UHFFFAOYSA-N,AIXLBYYCNAGIEU,CCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1,geom_drugs,True,batch2,1.0,4.507302946876735e-05,0.0443223118782043,0.0
AIYOGAHHKKTAAV-VXLYETTFSA-N,AIYOGAHHKKTAAV,Fc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)cc1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.4862461686134338
AIYSNOAATXHFRO-ZROIWOOFSA-N,AIYSNOAATXHFRO,NC1=NC(=O)/C(=C/c2cccc(-c3ccc(S(N)(=O)=O)cc3)c2)S1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2149309962987899
AJARTUOIGCEMGP-UHFFFAOYSA-N,AJARTUOIGCEMGP,CC(C)(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,geom_drugs,True,batch2,1.0,0.012388284318149,0.0524699874222278,0.8935421705245972
AJBRGTNOAPZBPH-MDZDMXLPSA-N,AJBRGTNOAPZBPH,NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5165873765945435
AJBWQWDJFIRUNT-UHFFFAOYSA-N,AJBWQWDJFIRUNT,CC(C)n1cc(/C(N)=N/O)c(=O)n(Cc2ccccc2)c1=O,geom_drugs,True,batch2,0.8454599976539612,0.0291525572538375,0.0755301713943481,0.556097686290741
AJCHUNHYHLURST-UHFFFAOYSA-N,AJCHUNHYHLURST,O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(O)cc1,geom_drugs,True,batch2,1.0,0.1318823099136352,0.1340416073799133,0.6561402678489685
AJDJFWFYAFPYBY-UHFFFAOYSA-N,AJDJFWFYAFPYBY,CN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch2,0.6979365348815918,0.0,0.0,0.5863575339317322
AJGNIXQAFVRBAW-PBHICJAKSA-N,AJGNIXQAFVRBAW,N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccc(Br)cc2)C1(C#N)C#N,geom_drugs,True,batch2,0.649322509765625,0.0,0.0,0.7336991429328918
AJGRXCORJUCTII-UHFFFAOYSA-N,AJGRXCORJUCTII,CSc1ncccc1C(=O)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0864058136940002,0.1287343800067901,0.4275972545146942
AJKLTOXJWZAGFC-UHFFFAOYSA-N,AJKLTOXJWZAGFC,CCNc1nc(NC(C)(C)C)nc(SC(C(C)=O)C(C)=O)n1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.2649906575679779
AJMAIBOMZGOQKJ-UHFFFAOYSA-N,AJMAIBOMZGOQKJ,CCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
AJNJVWGYJMZHRW-UHFFFAOYSA-N,AJNJVWGYJMZHRW,O=C(CN1CCCCCC1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch2,0.833734393119812,0.0218624398112297,0.0442592538893222,0.1308021694421768
AJSXKTMPEQNQES-CVCOPPNTSA-N,AJSXKTMPEQNQES,CN(C)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O,geom_drugs,True,batch2,0.8714034557342529,0.0008254710701294,0.1406072080135345,0.0491414330899715
AJUSSBWBBDZUPX-UHFFFAOYSA-N,AJUSSBWBBDZUPX,Cc1nn(CCC#N)c(N)c1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21,geom_drugs,True,batch2,0.8908610939979553,0.0,0.0,0.1335671544075012
AJVSSGNKSYTTHY-UHFFFAOYSA-N,AJVSSGNKSYTTHY,COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,geom_drugs,True,batch2,1.0,0.0610174238681793,0.1444950997829437,0.5921340584754944
AJVWNWKMKOEJSP-UHFFFAOYSA-N,AJVWNWKMKOEJSP,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,geom_drugs,True,batch2,1.0,0.0750528126955032,0.116640880703926,0.8867171406745911
AJXJRICBQFSJJZ-UHFFFAOYSA-N,AJXJRICBQFSJJZ,Cc1ccc(CSC2=Nc3sccc3C3=NC(=O)CN23)cc1,geom_drugs,True,batch2,0.4944573938846588,0.0073954155668616,0.0538758151233196,0.2968848347663879
AJXKDMVUTLCKPR-UHFFFAOYSA-N,AJXKDMVUTLCKPR,O=C(Nc1cc(Cl)cc(Cl)c1)C(c1ccccc1)N1CCCCC1,geom_drugs,True,batch2,0.9014156460762024,0.0308503881096839,0.0988495200872421,0.0
AKJUBTFFJQNMQZ-UHFFFAOYSA-N,AKJUBTFFJQNMQZ,O=C(O)c1cc(NCc2ccc(F)cc2)ccc1N1CCOCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8143483996391296
AKKSUUAPTQRECG-UHFFFAOYSA-N,AKKSUUAPTQRECG,O=C(NC(=S)Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1,geom_drugs,True,batch2,0.9151530861854552,0.0,0.0,0.838593602180481
AKLSBHBNXOFVTL-UHFFFAOYSA-N,AKLSBHBNXOFVTL,CC1Cc2ccccc2N1C(=O)CSc1nc(N)cc(=O)[nH]1,geom_drugs,True,batch2,1.0,0.0,0.0,0.508289098739624
AKMKGSBWOLMTFY-UHFFFAOYSA-N,AKMKGSBWOLMTFY,Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.5469439625740051
AKMOKQKZJMTWSX-UHFFFAOYSA-N,AKMOKQKZJMTWSX,CC(C)(C)NC(=O)NC(=O)CN1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0117139713838696,0.0796657279133796,0.1959999799728393
AKNANHFIDAISPZ-RCCKNPSSSA-N,AKNANHFIDAISPZ,COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(C)c(C)c2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.5171211361885071
AKNBMTLPQVUEPW-UHFFFAOYSA-N,AKNBMTLPQVUEPW,COCCN(CCOC)Cc1cc(=O)oc2cc3c(cc12)CCC3,geom_drugs,True,batch2,1.0,0.0507747866213321,0.0609201751649379,0.4819309711456299
AKNCYVKXABJZHH-UHFFFAOYSA-N,AKNCYVKXABJZHH,O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccs1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3538768887519836
AKPPGHUNDPTBMX-UHFFFAOYSA-N,AKPPGHUNDPTBMX,CCN1C(=O)C2CCCCN2c2ccc(C(=O)NCCOC)cc21,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.0
AKSLKFUICFVMBE-UHFFFAOYSA-N,AKSLKFUICFVMBE,CN(C)CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,geom_drugs,True,batch2,1.0,0.0025410314556211,0.1366220712661743,0.0
AKSOQEGASORDKK-UHFFFAOYSA-O,AKSOQEGASORDKK,CCC(=O)Nc1sc2c(c1C(N)=O)CC[NH+](Cc1ccccc1)C2,geom_drugs,True,batch2,1.0,0.0707332864403724,0.1510108113288879,0.0
AKWHZMCHGZLRJT-UHFFFAOYSA-N,AKWHZMCHGZLRJT,O=P(CCN1CCCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,0.6979365348815918,0.0772124975919723,0.0956813842058181,0.6414564847946167
AKXMXZBIFOJBPI-UHFFFAOYSA-N,AKXMXZBIFOJBPI,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,geom_drugs,True,batch2,1.0,0.0799037665128707,0.0889601036906242,0.6111109852790833
AKYGOEVGMSSOLO-UHFFFAOYSA-N,AKYGOEVGMSSOLO,COc1ccccc1NC(=S)NNC(=O)c1cc(C)n(C)n1,geom_drugs,True,batch2,0.6679243445396423,0.0,0.0,0.8678962588310242
ALBKRSDVIHCTDC-UHFFFAOYSA-N,ALBKRSDVIHCTDC,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch2,1.0,0.0524883531033992,0.1415016502141952,0.3173372149467468
ALCCOAQLOCWUPS-UHFFFAOYSA-O,ALCCOAQLOCWUPS,O=C(NCC[NH2+]CCO)c1c(O)c2cccc3c2n(c1=O)CCC3,geom_drugs,True,batch2,0.8932783007621765,0.1211343482136726,0.1438749730587005,0.7753969430923462
ALDHXMYCWAIJGB-ZHZULCJRSA-N,ALDHXMYCWAIJGB,NNC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.6339035630226135,0.0,0.0,0.2706823348999023
ALDSDAIKNKWZLV-UHFFFAOYSA-N,ALDSDAIKNKWZLV,CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC(C)(C)C,geom_drugs,True,batch2,0.7814270853996277,0.0042054303921759,0.1033447161316871,0.0
ALERHQZDTZAZKN-UHFFFAOYSA-N,ALERHQZDTZAZKN,O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)c(Cl)c1,geom_drugs,True,batch2,1.0,0.1350459307432174,0.135113313794136,0.7357943058013916
ALIVYXMWXKJRRK-UHFFFAOYSA-N,ALIVYXMWXKJRRK,COc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1,geom_drugs,True,batch2,1.0,0.1229590326547622,0.1366915553808212,0.7585465908050537
ALKSLVZJNZGOMN-UHFFFAOYSA-N,ALKSLVZJNZGOMN,Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch2,0.949233889579773,0.0254305191338062,0.0445694141089916,0.336270272731781
ALLNCBRRCOFRHF-UHFFFAOYSA-N,ALLNCBRRCOFRHF,Clc1nc(NCCN2CCOCC2)nc(NCc2ccccc2)n1,geom_drugs,True,batch2,0.8932783007621765,0.0192967616021633,0.1472996324300766,0.2886735796928406
ALQCDKBKKNSDMG-UHFFFAOYSA-N,ALQCDKBKKNSDMG,O=C(Cc1ccccc1[N+](=O)[O-])NCCCN1CCOCC1,geom_drugs,True,batch2,1.0,0.0176218263804912,0.1244239509105682,0.1958282738924026
ALRGNTIVEUSRRL-UHFFFAOYSA-N,ALRGNTIVEUSRRL,Cc1cccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.8983976244926453
ALSNWIVWTGYOCE-UHFFFAOYSA-N,ALSNWIVWTGYOCE,Cc1cc(Br)ccc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0924599319696426,0.0941356569528579,0.7074636816978455
ALTXFSRSHBYPCL-UHFFFAOYSA-N,ALTXFSRSHBYPCL,COCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,geom_drugs,True,batch2,1.0,0.0577300116419792,0.1406096816062927,0.2957772314548492
ALUAWMIKIFEMQG-UHFFFAOYSA-O,ALUAWMIKIFEMQG,C[NH+](C)CCOc1ccc2c(c1)Sc1ccccc1CC2=O,geom_drugs,True,batch2,1.0,0.1147235408425331,0.1407830417156219,0.4534506201744079
ALYSEPMVWFCZKH-UHFFFAOYSA-N,ALYSEPMVWFCZKH,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Br)cc1,geom_drugs,True,batch2,0.949233889579773,0.0839060544967651,0.1274216026067733,0.3938732743263244
AMBPIKSQPHQYTQ-UHFFFAOYSA-N,AMBPIKSQPHQYTQ,COc1ccccc1N1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0292508844286203,0.1343829780817031,0.0
AMBRSBURGNRVOV-UHFFFAOYSA-N,AMBRSBURGNRVOV,CN(C)CCCNC(=S)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch2,1.0,0.0713379085063934,0.1660278588533401,0.0
AMEOHHNHJQAZNI-XBXARRHUSA-N,AMEOHHNHJQAZNI,O=C(c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,0.949233889579773,0.0885427147150039,0.1071857661008834,0.5105319619178772
AMGDLCZLNMBXEA-UHFFFAOYSA-N,AMGDLCZLNMBXEA,COCC(C)N=C1NN=C(c2ccc(NC(C)=O)cc2)CS1,geom_drugs,True,batch2,0.8932783007621765,0.0604382678866386,0.1145698055624961,0.5239025950431824
AMHCYPSCUUSKRO-LZYBPNLTSA-N,AMHCYPSCUUSKRO,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/NCCO,geom_drugs,True,batch2,0.9929835200309752,0.0204269979149103,0.0420578643679618,0.7459284067153931
AMHDMNUWSHUTLS-UHFFFAOYSA-N,AMHDMNUWSHUTLS,Cc1cccc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0128079252317547
AMHVISILGFPWNE-UHFFFAOYSA-N,AMHVISILGFPWNE,O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
AMHVJLFJKKQDCM-UHFFFAOYSA-N,AMHVJLFJKKQDCM,COCc1c(C#N)c(NCCc2ccccc2)nc(C)c1[N+](=O)[O-],geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
AMJLPOOQDHBZPR-UHFFFAOYSA-O,AMJLPOOQDHBZPR,COc1ccc2c(c1)C(C1CC[NH+](C)CC1)Oc1ccccc1S2,geom_drugs,True,batch2,0.7935730814933777,0.0294258333742618,0.1342993825674057,0.654559850692749
AMLASYVMHLFSQE-UHFFFAOYSA-N,AMLASYVMHLFSQE,CCc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1,geom_drugs,True,batch2,0.94516521692276,0.0072287735529243,0.0447639599442482,0.960268497467041
AMLCNIMBPGKJHH-UHFFFAOYSA-N,AMLCNIMBPGKJHH,Cc1cc(C)nc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7234117984771729
AMLPRIYOXKCPCV-UHFFFAOYSA-N,AMLPRIYOXKCPCV,C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21,geom_drugs,True,batch2,0.9970521926879884,0.0433951690793037,0.0967975929379463,0.0
AMNFPRKGDZATTO-UHFFFAOYSA-N,AMNFPRKGDZATTO,N/C(=N\OC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.6201061010360718,3.193956581526436e-05,0.0426386669278144,0.0772428661584854
AMOOVLSHIXLLFK-UHFFFAOYSA-N,AMOOVLSHIXLLFK,COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.157209888100624
AMORGMKKSNTPCK-UHFFFAOYSA-N,AMORGMKKSNTPCK,Cc1ccc(NC(=O)NCC(c2ccccc2)N(C)C)cc1,geom_drugs,True,batch2,0.9970521926879884,0.0218495596200227,0.076602004468441,0.0
AMPDMRCJIODYTI-UHFFFAOYSA-O,AMPDMRCJIODYTI,CCc1nc([NH2+]CC2CCCO2)c2oc3ccccc3c2n1,geom_drugs,True,batch2,0.8413913249969482,0.0,0.0,0.343975692987442
AMPVOUMCXYCMAI-UHFFFAOYSA-N,AMPVOUMCXYCMAI,COc1cccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1,geom_drugs,True,batch2,1.0,0.0355444811284542,0.0810300856828689,0.0
AMQUKMMEHWTNIV-UHFFFAOYSA-N,AMQUKMMEHWTNIV,Cc1cc2nc(/N=C(\N)NC(=O)C(C)C)nc(C)c2cc1C,geom_drugs,True,batch2,0.8454599976539612,0.021652577444911,0.0434388928115367,0.4758770167827606
AMRRSEQMPXIWPA-UHFFFAOYSA-N,AMRRSEQMPXIWPA,CCCCn1c(O)c(C(C)=NCCN2CCOCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,0.9970521926879884,0.0156002426519989,0.0426455736160278,0.2808231115341186
AMSLSGRRPQDLLZ-UHFFFAOYSA-O,AMSLSGRRPQDLLZ,OC(c1ccc(F)cc1)C(c1ccccc1)[NH+]1CCOCC1,geom_drugs,True,batch2,0.7964256405830383,0.0,0.0,0.7737568020820618
AMZDXYMVLUSNAP-UHFFFAOYSA-N,AMZDXYMVLUSNAP,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Cl)c1,geom_drugs,True,batch2,1.0,0.062917523086071,0.1267662793397903,0.0
AMZORTHDRNMFTE-UHFFFAOYSA-N,AMZORTHDRNMFTE,CCOc1ccc(NC2OCC(O)C(O)C2O)c([N+](=O)[O-])c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
ANAOIPQAWFKTSG-UHFFFAOYSA-N,ANAOIPQAWFKTSG,COc1cccc(C2N=C(c3ccccc3C)NO2)c1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.1844643950462341
ANCIYSVAHZBPLI-ATVHPVEESA-N,ANCIYSVAHZBPLI,CN(C)c1ccc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3410133719444275
ANDZPQWJOWTPMK-UHFFFAOYSA-N,ANDZPQWJOWTPMK,Cc1cccc(OCC2CCCN(Cc3nc(C4CC4)no3)C2)c1,geom_drugs,True,batch2,0.9014156460762024,0.0605183988809585,0.1238976791501045,0.2290283143520355
ANGKOCUUWGHLCE-PKOBYXMFSA-N,ANGKOCUUWGHLCE,C[N+]1(C)CC[C@H](OC(=O)[C@@](O)(c2ccccc2)C2CCCC2)C1,geom_drugs,True,batch2,1.0,0.0205990802496671,0.046971034258604,0.2912375032901764
ANGUYRQKNMEYQC-UHFFFAOYSA-N,ANGUYRQKNMEYQC,CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3079328238964081
ANGVEPFEISKGIC-UHFFFAOYSA-N,ANGVEPFEISKGIC,CN(Cc1ccc(Br)cc1)CC(O)COc1cccc(Br)c1,geom_drugs,True,batch2,1.0,0.021296976134181,0.1316430419683456,0.2733904719352722
ANHCGXPONAGNRS-UHFFFAOYSA-N,ANHCGXPONAGNRS,Cc1cccc(OCC(O)CN2CC3(C)CC2CC(C)(C)C3)c1,geom_drugs,True,batch2,1.0,0.0308717247098684,0.0936954170465469,0.3220971822738647
ANHZFWMMEHONEN-UHFFFAOYSA-N,ANHZFWMMEHONEN,S=C(NCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2470716834068298
ANJDTJVGOTZACW-UHFFFAOYSA-N,ANJDTJVGOTZACW,N=C1C(c2ccccc2)=C(O)CN1c1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.5170800089836121
ANKMOSXNTXJOHZ-UHFFFAOYSA-N,ANKMOSXNTXJOHZ,O=C(COc1ccccc1Cl)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2348647713661193
ANLIMUMINJIMNC-UHFFFAOYSA-N,ANLIMUMINJIMNC,COc1ccc(CCN(C)C(=S)Nc2cccc(C)c2)cc1OC,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.0
ANLJYUKVTULJNV-UHFFFAOYSA-N,ANLJYUKVTULJNV,Cc1ccnc(N2CCCC(C(=O)Nc3ccc(C)c(C)c3)C2)n1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.4229053258895874
ANLZHCFUERYHGD-UHFFFAOYSA-N,ANLZHCFUERYHGD,NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.2362763583660125
ANPBQRLTTXYNDB-UHFFFAOYSA-N,ANPBQRLTTXYNDB,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1F,geom_drugs,True,batch2,0.8661187291145325,0.0,0.0,0.398406982421875
ANTBFVQNFHSECY-UHFFFAOYSA-O,ANTBFVQNFHSECY,O=C(COc1ccc(Br)cc1)N1CC[NH+](Cc2ccncc2)CC1,geom_drugs,True,batch2,1.0,0.0364892333745956,0.1447194516658783,0.313046395778656
ANWGELFMPTZVER-UHFFFAOYSA-N,ANWGELFMPTZVER,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccco1,geom_drugs,True,batch2,0.8199369311332703,0.0033057229593396,0.0112125715240836,0.8476447463035583
ANYPJMIYSNPMPB-LPYMAVHISA-N,ANYPJMIYSNPMPB,C/C(=N\Nc1cc(N2CCCCC2)nc(C)n1)c1ccc(Br)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4356011748313904
AOBFFOFZEQSMNS-UHFFFAOYSA-N,AOBFFOFZEQSMNS,O=C(NCCN1CCOCC1)c1cc(=O)[nH]c2ccc(Br)cc12,geom_drugs,True,batch2,0.9014156460762024,0.0,0.0,0.4235534071922302
AOHDVPPKHMBOEK-AWEZNQCLSA-N,AOHDVPPKHMBOEK,NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1,geom_drugs,True,batch2,1.0,0.0854577869176864,0.1018213629722595,0.5712842345237732
AOIZTFHFMFILKX-UHFFFAOYSA-N,AOIZTFHFMFILKX,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1,geom_drugs,True,batch2,0.9670400023460388,0.0,0.0,0.0
AOJGIRBRVQFSSB-UHFFFAOYSA-N,AOJGIRBRVQFSSB,CN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1,geom_drugs,True,batch2,1.0,0.0219290535897016,0.0871455818414688,0.0
AOJLBVCPTWUHNV-UHFFFAOYSA-N,AOJLBVCPTWUHNV,N/C(CS(=O)(=O)c1ccccn1)=N\OC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.6719930768013,0.0003725617134477,0.0489913411438465,0.0
AOKAWQZXCFGIEJ-UHFFFAOYSA-N,AOKAWQZXCFGIEJ,CCc1cccc(NC(=S)N(CCOC)C(C)c2ccco2)c1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.444863885641098
AOLFEVCPUHDWDH-QJUDHZBZSA-O,AOLFEVCPUHDWDH,[NH3+]/C(=N\N=C/c1ccc(F)cc1)N/N=C\c1ccc(F)cc1,geom_drugs,True,batch2,0.7704821825027466,0.0326116271317005,0.0437490008771419,0.5338019132614136
AOMCRLDHQBEALM-UHFFFAOYSA-N,AOMCRLDHQBEALM,N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2,geom_drugs,True,batch2,1.0,0.0247710738331079,0.0443860627710819,0.3635839819908142
AONWBQYJROPGGV-UHFFFAOYSA-O,AONWBQYJROPGGV,COc1ccc(C(C(=O)OC(C)C[NH+](C)C)c2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0282472260296344,0.0739483833312988,0.0
AONWKZLKWQYGAS-UHFFFAOYSA-N,AONWKZLKWQYGAS,N#CCCN(Cc1cccnc1)C(=S)NC1CC2C=CC1C2,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.0790829211473465
AOPMQYFRYJEINB-UHFFFAOYSA-N,AOPMQYFRYJEINB,CCN1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1,geom_drugs,True,batch2,1.0,0.0807574540376663,0.0807658061385154,0.5636417865753174
AOPXEMVTRDRQPY-UHFFFAOYSA-N,AOPXEMVTRDRQPY,O=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.0
AOQKFTLGBUPGNR-UHFFFAOYSA-N,AOQKFTLGBUPGNR,CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.2896248698234558
AOSUBLAVBQWAMH-UHFFFAOYSA-N,AOSUBLAVBQWAMH,c1cncc(C(c2nnnn2C2CCCCC2)N2CCCCC2)c1,geom_drugs,True,batch2,1.0,0.1326093673706054,0.1327892988920211,0.8993958234786987
AOTLSYHIAFULIU-UHFFFAOYSA-N,AOTLSYHIAFULIU,N#Cc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0801011472940445,0.1252234876155853,0.3636503517627716
AOVLQDUIYZEDHL-UHFFFAOYSA-N,AOVLQDUIYZEDHL,Cc1c(Cl)cccc1NC(=O)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
AOWZKTAGLHAXBR-DEDYPNTBSA-N,AOWZKTAGLHAXBR,Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.1328492015600204,0.134255900979042,0.7130758166313171
AOYBGADSRWIDOE-UHFFFAOYSA-N,AOYBGADSRWIDOE,COc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1O)NCC2,geom_drugs,True,batch2,0.5463443398475647,0.004348233807832,0.1442388892173767,0.0
AOYJILHCQKZGMN-UHFFFAOYSA-N,AOYJILHCQKZGMN,Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.088364265859127
AOYWEYCGFMQFKX-UHFFFAOYSA-N,AOYWEYCGFMQFKX,c1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1,geom_drugs,True,batch2,1.0,0.019975172355771,0.1245587319135665,0.0
APAXEAKJMNJJLO-UHFFFAOYSA-N,APAXEAKJMNJJLO,CCN(CC)C(=O)C1CCCN(Cc2ccc(F)c(F)c2)C1,geom_drugs,True,batch2,1.0,0.0879278779029846,0.1183117106556892,0.9193060994148254
APDGEIPZDPBAGB-UHFFFAOYSA-N,APDGEIPZDPBAGB,COC(=O)c1sc(N)c(C(=O)OC)c1Cn1ncc(Cl)c(Cl)c1=O,geom_drugs,True,batch2,0.0,1.755092125677038e-05,0.0470416769385337,0.0246795322746038
APIPENOFULMXFA-UHFFFAOYSA-N,APIPENOFULMXFA,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F,geom_drugs,True,batch2,1.0,0.0,0.0,0.3049133718013763
APLDNAXBEDLBDA-UHFFFAOYSA-N,APLDNAXBEDLBDA,CCN1CCCC(Sc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)C1,geom_drugs,True,batch2,0.9751774072647096,0.0399403199553489,0.0800294652581214,0.0
APLGOPMDXTVZMI-UHFFFAOYSA-N,APLGOPMDXTVZMI,COCCCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.753450334072113
APMCMVDSNNTFQR-UHFFFAOYSA-N,APMCMVDSNNTFQR,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7717804908752441
APMZAKSQAWPHHT-UHFFFAOYSA-N,APMZAKSQAWPHHT,Cc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br,geom_drugs,True,batch2,0.974381685256958,0.0425820685923099,0.0933803394436836,0.3342983424663543
APNRXQYMFAHRFU-XDJHFCHBSA-N,APNRXQYMFAHRFU,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc(O)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5679376125335693
APRHKGIDSADXNO-UHFFFAOYSA-N,APRHKGIDSADXNO,O=C(c1cccnc1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
APSFEFOXJCUHPN-FNCQTZNRSA-N,APSFEFOXJCUHPN,NC(=O)CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1,geom_drugs,True,batch2,1.0,0.0830323174595832,0.0972895696759224,0.5594747066497803
APSMRPWKIJJWLP-UHFFFAOYSA-N,APSMRPWKIJJWLP,Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1C(=O)CC(C)C2,geom_drugs,True,batch2,1.0,0.0080281216651201,0.0098602967336773,0.544550895690918
APSOMBILXZWHQR-OWBHPGMISA-N,APSOMBILXZWHQR,N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3153831958770752
APSOMBILXZWHQR-WYMLVPIESA-N,APSOMBILXZWHQR,N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.3914539515972137
APWHYIPFRFZGGK-UHFFFAOYSA-N,APWHYIPFRFZGGK,Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,geom_drugs,True,batch2,1.0,0.10761758685112,0.1076259016990661,0.6033146381378174
APWMOWABPJKXTE-CAPFRKAQSA-N,APWMOWABPJKXTE,COc1cc2c(cc1OC)C1C/C(=N\O)C(CC(C)C)CN1CC2,geom_drugs,True,batch2,1.0,0.08070058375597,0.1254066675901413,0.536833643913269
APWRRECMLDGNQA-UHFFFAOYSA-N,APWRRECMLDGNQA,COc1c(C)cc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.4509738683700561
APXDXQYAJLYREW-UHFFFAOYSA-N,APXDXQYAJLYREW,COCCNC(=O)COc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6501526236534119
APXZOCUGSISNJL-UHFFFAOYSA-N,APXZOCUGSISNJL,Cc1ccc2c(C)c(C(=O)NCCN3CCCC(O)C3)oc2c1C,geom_drugs,True,batch2,1.0,0.0850453451275825,0.1317201405763626,0.8556758761405945
AQAGQKVIWNPDQI-UHFFFAOYSA-N,AQAGQKVIWNPDQI,CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.1941906064748764
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AQKZEEVMXFZKIY-DJKKODMXSA-N,AQKZEEVMXFZKIY,Cc1cccc(C)c1NC(=S)N/N=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch2,0.8689863085746765,0.0,0.0,0.0
AQMJQNVIYVALTQ-UHFFFAOYSA-N,AQMJQNVIYVALTQ,COc1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2606351673603058
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AQQVKLDOOSEYSC-UHFFFAOYSA-N,AQQVKLDOOSEYSC,COc1ccc(C2=NCC(=S)Nc3ccc(Cl)cc32)cc1Cl,geom_drugs,True,batch2,0.8333140015602112,0.0,0.0,0.8722121119499207
AQTIQNPHRVACPN-UHFFFAOYSA-N,AQTIQNPHRVACPN,CCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.2555903792381286
AQTPJCPHKJCIRX-UHFFFAOYSA-N,AQTPJCPHKJCIRX,OC(COC(c1ccccc1)c1ccccc1)CN1CCCCC1,geom_drugs,True,batch2,0.8454599976539612,0.0002466560690663,0.129994049668312,0.185782328248024
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AQVCRCLGQLNNOZ-RQZCQDPDSA-N,AQVCRCLGQLNNOZ,O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=N/N1CCOCC1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.0
AQXAIQHRLUPYLV-UHFFFAOYSA-N,AQXAIQHRLUPYLV,CCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5771414637565613
AQXTYYASUILMSH-UHFFFAOYSA-N,AQXTYYASUILMSH,CCOC(=O)NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,geom_drugs,True,batch2,1.0,0.0124303121119737,0.0442688390612602,0.8693399429321289
AQZOIOYKHMLLNV-UHFFFAOYSA-N,AQZOIOYKHMLLNV,NC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,geom_drugs,True,batch2,1.0,0.0606609992682933,0.1215344965457916,0.0
ARFVZRUNLOYXPA-UHFFFAOYSA-O,ARFVZRUNLOYXPA,Cc1c(Cl)cccc1NC(=O)CCN1CC[NH+](CCO)CC1,geom_drugs,True,batch2,1.0,0.0196820199489593,0.1264561861753463,0.243825688958168
ARHUQTPRUKXVDG-UHFFFAOYSA-N,ARHUQTPRUKXVDG,N/C(CSc1ccc(Cl)cc1)=N\S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.520839273929596
ARIGVURYRMAIFM-UHFFFAOYSA-N,ARIGVURYRMAIFM,Cc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)c(C)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
ARPHMXMCCZACNG-UHFFFAOYSA-N,ARPHMXMCCZACNG,Cc1ccc(NC(=S)NC2CCSc3ccccc32)cc1C,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.0
ARTFBZDKQJHNGF-UHFFFAOYSA-N,ARTFBZDKQJHNGF,Cc1cc(C(=O)NNc2c(Cl)cccc2Cl)n(C(C)(C)C)n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3896971642971039
ASEAWSYVNYEBTQ-UHFFFAOYSA-N,ASEAWSYVNYEBTQ,CSc1ccccc1C(=O)C1CCCN(Cc2ccn[nH]2)C1,geom_drugs,True,batch2,1.0,0.1349405795335769,0.1402301341295242,0.6738172769546509
ASFBERBASNXFQG-DEDYPNTBSA-N,ASFBERBASNXFQG,COc1ccc(OC)c(/C=N/NC(=S)NCCc2ccccc2)c1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.5984340906143188
ASFGNNUHCFDVOM-UHFFFAOYSA-N,ASFGNNUHCFDVOM,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.1328767389059066,0.143236443400383,0.5028243660926819
ASFQZUKBYFITHP-RYVZHVEOSA-N,ASFQZUKBYFITHP,CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,geom_drugs,True,batch2,0.39475217461586,0.0,0.0,0.0
ASGYLGLHJVMQSD-UHFFFAOYSA-N,ASGYLGLHJVMQSD,CC1CN(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)CC(C)O1,geom_drugs,True,batch2,0.8811323046684265,0.0,0.0,0.7548177242279053
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ASURSYIPBIIUED-UHFFFAOYSA-O,ASURSYIPBIIUED,CC(C)C[NH2+]CC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch2,0.7798356413841248,0.1059291958808898,0.118909902870655,0.7243503928184509
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ATECQNVCCVLUKJ-UHFFFAOYSA-O,ATECQNVCCVLUKJ,C[NH+]1CCC(OC(=O)COc2ccc(C(C)(C)C)cc2)CC1,geom_drugs,True,batch2,1.0,0.0374014005064964,0.082364484667778,0.0
ATEWHUKSFRTPJG-UHFFFAOYSA-N,ATEWHUKSFRTPJG,O=C(NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccn1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1879444569349289
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ATIQLYCTMQTITL-UHFFFAOYSA-N,ATIQLYCTMQTITL,NS(=O)(=O)c1ccc(CCNC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.789849579334259
ATIVCGWHOKFOCL-UHFFFAOYSA-N,ATIVCGWHOKFOCL,O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)cc1,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.51315838098526
ATKYHVZXULZCIR-UHFFFAOYSA-N,ATKYHVZXULZCIR,OCCN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,geom_drugs,True,batch2,1.0,0.0952462181448936,0.1409526914358139,0.9340644478797911
ATMAFVHDJOILER-UHFFFAOYSA-N,ATMAFVHDJOILER,Cc1c(C(=O)O/N=C(\N)c2ccccn2)cccc1[N+](=O)[O-],geom_drugs,True,batch2,0.9151530861854552,0.0249348226934671,0.0449379384517669,0.6473986506462097
ATPBJMLEALQKOP-UHFFFAOYSA-N,ATPBJMLEALQKOP,Cc1ccc(NC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0559990555047988
ATRRHNVBCIXOJN-UHFFFAOYSA-N,ATRRHNVBCIXOJN,COc1ccccc1N(O)C1CC(=O)N(c2ccc(F)cc2)C1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.4320439100265503
ATRZMNWPVCYNHP-UHFFFAOYSA-N,ATRZMNWPVCYNHP,O=C(CN1CCCCC1)NCCNC(=O)CN1CCCCC1,geom_drugs,True,batch2,0.8017104268074036,0.0806358307600021,0.12318005412817,0.6282541155815125
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ATTLEYLKIDJNPW-UHFFFAOYSA-O,ATTLEYLKIDJNPW,CCOc1c(Br)cc(C[NH2+]C2CCCCCCC2)cc1OC,geom_drugs,True,batch2,1.0,0.0909314677119255,0.1242112442851066,0.36857670545578
AUABABGHDVXRNT-UHFFFAOYSA-N,AUABABGHDVXRNT,CCN(CC)CCCNC(=O)Cn1ncn2cccc2c1=O,geom_drugs,True,batch2,0.9232904314994812,0.016081316396594,0.0939333885908126,0.4052726626396179
AUCDUOPKHXIVNR-UHFFFAOYSA-N,AUCDUOPKHXIVNR,OC(CNCc1ccc2c(c1)OCO2)COc1ccccc1,geom_drugs,True,batch2,0.9711086750030518,0.0144990682601928,0.1263768970966339,0.0
AUFCNIZMJPYWDN-UHFFFAOYSA-N,AUFCNIZMJPYWDN,CN(CCO)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0045065791346132,0.0104045029729604,0.3129257261753082
AUFKHNWJZLGLEL-UHFFFAOYSA-N,AUFKHNWJZLGLEL,CN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3287718594074249
AUGSQSUZSQAKGI-UHFFFAOYSA-N,AUGSQSUZSQAKGI,CCn1c(C)c(C)c2cc(C(=O)NCCN3CCOCC3)ccc21,geom_drugs,True,batch2,1.0,0.0405768454074859,0.13129623234272,0.084865391254425
AUIFGNSEBLDJPR-UHFFFAOYSA-N,AUIFGNSEBLDJPR,COc1cccc(C(C)NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.200176864862442
AUIUIASGISLNMX-UHFFFAOYSA-N,AUIUIASGISLNMX,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1273841112852096,0.1296993345022201,0.5841118693351746
AUIVUOZPRHBJBL-UHFFFAOYSA-N,AUIVUOZPRHBJBL,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,geom_drugs,True,batch2,0.8413913249969482,0.0,0.0,0.1563638895750045
AUIXSRCNKFUMFR-UHFFFAOYSA-N,AUIXSRCNKFUMFR,CCOC(=O)c1ccc(NC(=S)NN2CCN(C)CC2)cc1,geom_drugs,True,batch2,1.0,0.0828496813774108,0.082959845662117,0.5654447674751282
AUKVZJDZUISANR-UHFFFAOYSA-O,AUKVZJDZUISANR,CC1C[NH+](CCOc2cccc(Oc3ccccc3)c2)CC(C)O1,geom_drugs,True,batch2,1.0,0.0872982293367385,0.1251539438962936,0.3838438391685486
AUQXYIJTBHWRPR-UHFFFAOYSA-N,AUQXYIJTBHWRPR,CCN(CC)C(=O)C1CCCN(Cc2nc(-c3cccs3)no2)C1,geom_drugs,True,batch2,0.6460495591163635,0.0262236315757036,0.1381813734769821,0.2915375828742981
AUSJWSQEKKHMAL-UHFFFAOYSA-N,AUSJWSQEKKHMAL,CC1(C)Cc2nc3sc(C(=O)NCCO)c(N)c3cc2CO1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5997212529182434
AUSXQTVJSKTVIH-UHFFFAOYSA-N,AUSXQTVJSKTVIH,CC(C)CCN1CCN(Cc2nc3ccccc3s2)CC1CCO,geom_drugs,True,batch2,1.0,0.034447107464075,0.1256688982248306,0.3377076685428619
AUSZIBBUZHVDLH-UHFFFAOYSA-O,AUSZIBBUZHVDLH,OC(CN1C2=NCC[NH+]2c2ccccc21)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.8973469734191895,0.0114279147237539,0.0505351461470127,0.3470210433006286
AUUJHYBGUQEKAX-UHFFFAOYSA-N,AUUJHYBGUQEKAX,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NC(C)C)cc12,geom_drugs,True,batch2,1.0,0.0,0.0,0.6315240859985352
AUVHGHHJONYERF-UHFFFAOYSA-N,AUVHGHHJONYERF,O=c1cc(CSc2nnc(NC3CCCCC3)s2)nc2sccn12,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.0
AUWMAOQAGKAHLI-UHFFFAOYSA-N,AUWMAOQAGKAHLI,CCCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,geom_drugs,True,batch2,0.7498234510421753,0.0,0.0,0.3877695798873901
AUXCHYJDVJZEPG-UHFFFAOYSA-N,AUXCHYJDVJZEPG,c1cc2c(cc1C1CCCCC1)c1c3n2CCNC3CCC1,geom_drugs,True,batch2,1.0,0.0086264265701174,0.1574184745550155,0.7781333923339844
AVADFJITWUUBEP-UHFFFAOYSA-N,AVADFJITWUUBEP,O=C(CN1CCOCC1)NCCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.2027378678321838
AVBAFXWFTJKTHL-UHFFFAOYSA-N,AVBAFXWFTJKTHL,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.2818175852298736
AVCFCIONZNYWDA-UHFFFAOYSA-N,AVCFCIONZNYWDA,O=C(Nc1ccc(F)cc1)C(NC1CCCCC1)c1ccccc1,geom_drugs,True,batch2,0.8276538848876953,0.109413705766201,0.1160172894597053,0.7255522012710571
AVDBYILHJWJVHU-UHFFFAOYSA-N,AVDBYILHJWJVHU,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O,geom_drugs,True,batch2,0.5722878575325012,0.0,0.0,0.3749721050262451
AVFGUWZHRCOPMQ-UHFFFAOYSA-N,AVFGUWZHRCOPMQ,COc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.3511625230312347
AVKBIHOERYAKPW-UHFFFAOYSA-N,AVKBIHOERYAKPW,COc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0084582902491092,0.1273264288902282,0.0589083097875118
AVKUERGKIZMTKX-NJBDSQKTSA-M,AVKUERGKIZMTKX,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],geom_drugs,True,batch2,1.0,0.0,0.0,0.0
AVKUERGKIZMTKX-NJBDSQKTSA-N,AVKUERGKIZMTKX,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
AVKUERGKIZMTKX-UHFFFAOYSA-M,AVKUERGKIZMTKX,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)[O-],geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.0
AVLKQJXYLBZMPQ-PJQLUOCWSA-N,AVLKQJXYLBZMPQ,COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1O,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.8771663308143616
AVNVKUZOZVKUSC-UHFFFAOYSA-N,AVNVKUZOZVKUSC,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(OC)c1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.1689357906579971
AVOANIFJYDXWKE-UHFFFAOYSA-N,AVOANIFJYDXWKE,COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Br)o2)c1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.6348230242729187
AVOHPWHGCOAMEF-UHFFFAOYSA-N,AVOHPWHGCOAMEF,CCCC(O)(c1ccc(OC)cc1)C(CN(C)C)c1ccccc1,geom_drugs,True,batch2,0.8714034557342529,0.0059208464808762,0.1300247311592102,0.0103838006034493
AVOKZYQEAMWHBY-UHFFFAOYSA-N,AVOKZYQEAMWHBY,O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc(O)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.9136636257171632
AVOWKMJIPWMROS-UHFFFAOYSA-N,AVOWKMJIPWMROS,O=C(CCc1ccccn1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5973937511444092
AVQMBSVAIMKNJK-UHFFFAOYSA-N,AVQMBSVAIMKNJK,COc1cc(Br)c(CNCCc2ccc3c(c2)OCO3)cc1OC,geom_drugs,True,batch2,1.0,0.06892741471529,0.1385450214147567,0.0
AVRMPIHQDJCJJH-UHFFFAOYSA-N,AVRMPIHQDJCJJH,Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1,geom_drugs,True,batch2,1.0,0.0224228370934724,0.0450368225574493,0.0
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AVUYQFVOFWNSSH-UYRXBGFRSA-N,AVUYQFVOFWNSSH,COc1ccc(CNC(=S)N/N=C(/C)c2ccccc2)cc1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.5415253043174744
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AWFFSMIFQFAWIB-UHFFFAOYSA-N,AWFFSMIFQFAWIB,CN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,geom_drugs,True,batch2,0.927359104156494,0.0010440794285386,0.1389054656028747,0.0
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AWLAVUPHQVCYJT-UHFFFAOYSA-N,AWLAVUPHQVCYJT,CCn1c(=O)c2cc(C(=O)NCCN(C)C)sc2c2ccccc21,geom_drugs,True,batch2,0.949233889579773,0.1185344159603118,0.1527356803417205,0.4396006166934967
AWNUQFSUQMLYIE-UHFFFAOYSA-N,AWNUQFSUQMLYIE,COc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,geom_drugs,True,batch2,1.0,0.1015320122241973,0.1345956027507782,0.7281521558761597
AWPDVLXZHUFYBN-UHFFFAOYSA-O,AWPDVLXZHUFYBN,COc1ccc(C[NH2+]C(C)C2COc3ccccc3O2)c(OC)c1,geom_drugs,True,batch2,1.0,0.0199906639754772,0.1367677003145218,0.0
AWRCFPCUTJOIKR-UHFFFAOYSA-N,AWRCFPCUTJOIKR,O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4032545089721679
AWTIHXFFIIEHNK-UHFFFAOYSA-O,AWTIHXFFIIEHNK,Clc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)c(Cl)c1,geom_drugs,True,batch2,0.8211680054664612,0.0138887427747249,0.0488463602960109,0.505710244178772
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AWVKCDSFHOLILN-UHFFFAOYSA-N,AWVKCDSFHOLILN,O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1520436853170395
AWZGVVBGVKKUCT-UHFFFAOYSA-N,AWZGVVBGVKKUCT,CN(C)CCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,geom_drugs,True,batch2,0.9970521926879884,0.0408879332244396,0.0820928364992141,0.0
AXINRORZJNPDMX-UHFFFAOYSA-N,AXINRORZJNPDMX,CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccn1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.6435665488243103
AXIYCFYPYAVROC-UHFFFAOYSA-N,AXIYCFYPYAVROC,COc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0002047458983724,0.0454691089689731,0.0
AXLAIGJGNKHDPO-UHFFFAOYSA-N,AXLAIGJGNKHDPO,CCn1ccnc1CN1CCN(CC=C(C)C)C(CCO)C1,geom_drugs,True,batch2,1.0,0.0686878859996795,0.1461336016654968,0.997505247592926
AXNAZCFSQXGZQI-UHFFFAOYSA-N,AXNAZCFSQXGZQI,O=C(NC(=S)Nc1ccccc1C(=O)O)c1cncc(Br)c1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.5647802352905273
AXNGJCOYCMDPQG-UHFFFAOYSA-N,AXNGJCOYCMDPQG,OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0062968581914901,0.07498749345541,0.0
AXRFHVSJXDUWGD-UHFFFAOYSA-O,AXRFHVSJXDUWGD,COc1ccccc1N1CC[NH+](Cc2cccc(Br)c2)CC1,geom_drugs,True,batch2,1.0,0.1081745699048042,0.1403188109397888,0.9078639149665833
AXXGPBCMNOEILO-UHFFFAOYSA-N,AXXGPBCMNOEILO,O=C(c1ccc(F)c(F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch2,1.0,0.0037400792352855,0.1901389062404632,0.2362642735242843
AYBBFNQHHRWYQA-UHFFFAOYSA-N,AYBBFNQHHRWYQA,COC(=O)c1ccccc1NCC(=O)c1ccc(OC)cc1,geom_drugs,True,batch2,1.0,0.0004533512110356,0.0473666451871395,0.1284506022930145
AYBTYSCPHUKXCY-UHFFFAOYSA-N,AYBTYSCPHUKXCY,CC1CCCCC1Nc1nc2ccc(Cl)cc2n2cnnc12,geom_drugs,True,batch2,1.0,0.0,0.0,0.5994631052017212
AYBYPRNGUZVMQV-UHFFFAOYSA-N,AYBYPRNGUZVMQV,CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,1.0,0.0917483195662498,0.1362920552492141,0.6460253596305847
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AYDWZDJSUNISDD-UHFFFAOYSA-N,AYDWZDJSUNISDD,CN(C)c1cccc(C(=O)NC2CCCc3ccccc32)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2413562536239624
AYFBNDIGWZMZRY-UHFFFAOYSA-N,AYFBNDIGWZMZRY,CCCc1cn(S(=O)(=O)c2ccc(OC)cc2OC)nc1N,geom_drugs,True,batch2,0.6501182317733765,0.0,0.0,0.2831088304519653
AYFUQSCVEADART-UHFFFAOYSA-O,AYFUQSCVEADART,O=C(NCCN1CC[NH+](c2ccccc2)CC1)c1cccc(Cl)c1,geom_drugs,True,batch2,1.0,0.0301931444555521,0.123130016028881,0.1341321319341659
AYIGQELYMYXZRR-UHFFFAOYSA-N,AYIGQELYMYXZRR,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NCC(C)C,geom_drugs,True,batch2,0.8240056037902832,0.012276797555387,0.0123226623982191,0.7810688614845276
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AYSGMRHNDVCLPJ-UHFFFAOYSA-O,AYSGMRHNDVCLPJ,Cc1ccc(C[NH+]2CCN(C(=O)c3ccncc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0566969364881515,0.141976848244667,0.0
AYWZQZYWYUQDMV-UHFFFAOYSA-N,AYWZQZYWYUQDMV,CN(C)CCNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21,geom_drugs,True,batch2,1.0,0.1380243301391601,0.138093501329422,0.364158421754837
AYYPQRMTCMCFSL-UHFFFAOYSA-N,AYYPQRMTCMCFSL,N#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7359932661056519
AYYSVBIYOZSNGC-UHFFFAOYSA-N,AYYSVBIYOZSNGC,Nc1nc(N)c(N=Nc2ccc(SCC(=O)O)cc2)c(=O)[nH]1,geom_drugs,True,batch2,0.5422756671905518,0.0,0.0,0.0
AZBNAGGNLZHEDV-UHFFFAOYSA-P,AZBNAGGNLZHEDV,O/N=C/c1cccc[n+]1CCCCCC[n+]1ccccc1/C=N/O,geom_drugs,True,batch2,1.0,0.0766103491187095,0.1427033990621566,0.9078927636146544
AZCGPYGJRIQRDE-UHFFFAOYSA-N,AZCGPYGJRIQRDE,Cc1nn(C)c(C)c1CN(Cc1nc(CCC(C)C)no1)C(C)C,geom_drugs,True,batch2,1.0,0.1076841726899147,0.1253582835197448,0.5437521934509277
AZFQVQKMJIYNSN-UHFFFAOYSA-O,AZFQVQKMJIYNSN,CC(C)[NH+]1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1,geom_drugs,True,batch2,1.0,0.1330952644348144,0.1336190551519394,0.877246081829071
AZIFLKKAEAXHHW-UHFFFAOYSA-O,AZIFLKKAEAXHHW,C[NH+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1,geom_drugs,True,batch2,0.9410965442657472,0.0928161069750785,0.09320068359375,0.0
AZKWOWCGFKBCNZ-UHFFFAOYSA-N,AZKWOWCGFKBCNZ,COc1cc(CNn2cnnc2)ccc1OCC(=O)NC(C)(C)C,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.6827820539474487
AZMFMMOPPPALAQ-UDWIEESQSA-N,AZMFMMOPPPALAQ,CC1(C)Cc2ccccc2C(N/N=C/c2cccc(F)c2)=N1,geom_drugs,True,batch2,1.0,0.0211892668157815,0.104388803243637,0.0
AZNCPCJYSLBFHV-UHFFFAOYSA-N,AZNCPCJYSLBFHV,CCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)C(C)C,geom_drugs,True,batch2,0.8413913249969482,0.0130334263667464,0.0474421121180057,0.5963782668113708
AZQPFEWEYUIBOB-UHFFFAOYSA-N,AZQPFEWEYUIBOB,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccccc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.5191036462783813
AZSCCUYSCQAZFI-UHFFFAOYSA-N,AZSCCUYSCQAZFI,COc1ccccc1Nc1ccc(C(=O)NC2CCCCC2)cn1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1804321110248565
AZWURYSNVASDSZ-UHFFFAOYSA-N,AZWURYSNVASDSZ,CSCc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5358665585517883
AZYBPQSWPOOMFP-UHFFFAOYSA-N,AZYBPQSWPOOMFP,CN(C)CCCSc1nc(-c2ccccc2)nc2c1CCC2,geom_drugs,True,batch2,0.86733478307724,0.0015360488323494,0.1342944651842117,0.0
AZZVKKCELDLMPY-UHFFFAOYSA-N,AZZVKKCELDLMPY,CCOc1ccc2[nH]c3c(NCCN(CC)CC)ncnc3c2c1,geom_drugs,True,batch2,1.0,0.0150986444205045,0.0933557897806167,0.3583727777004242
BAACYPRKJXEXEE-QGOAFFKASA-N,BAACYPRKJXEXEE,CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.2327506840229034
BADFGEMQWQLWKG-UHFFFAOYSA-N,BADFGEMQWQLWKG,CSc1cccc(CN2CCCC(CNC(=O)c3ccco3)C2)c1,geom_drugs,True,batch2,1.0,0.0239453613758087,0.1375369876623153,0.0
BADSCWFHJCUJTF-UHFFFAOYSA-O,BADSCWFHJCUJTF,OC(C[NH2+]CC1COc2ccccc2O1)COc1ccc(Cl)cc1,geom_drugs,True,batch2,1.0,0.1239262223243713,0.1256759166717529,0.6304734945297241
BAELLRWCJJOBFS-UHFFFAOYSA-N,BAELLRWCJJOBFS,Cc1cc(C)cc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.0
BAFWMUGYCDOMKF-UHFFFAOYSA-N,BAFWMUGYCDOMKF,O=C(O)C1Nc2c(C(=O)N3CCOCC3)cccc2C2C=CCC12,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.0
BAGOULQZYKWFAB-PKNBQFBNSA-N,BAGOULQZYKWFAB,COc1cc(N/C=C2\CC(=O)NC(C)=C2C#N)cc(OC)c1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
BAHWXLHTUVXXKN-UHFFFAOYSA-N,BAHWXLHTUVXXKN,CN(Cc1ccccc1)C1=CC(=[N+]2CCCC2)CC(C)(C)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
BALICKPKMLGATH-VCHYOVAHSA-N,BALICKPKMLGATH,O=[N+]([O-])c1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.0
CBOFLGIANBSBCN-UHFFFAOYSA-O,CBOFLGIANBSBCN,CN1CC[NH+](C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1,geom_drugs,True,batch2,0.86733478307724,3.623143857112154e-05,0.1442546546459198,0.1614608317613601
CBRMMKRVHFTYGY-UHFFFAOYSA-O,CBRMMKRVHFTYGY,Cc1cccc(OCC(=O)N2CC[NH+](Cc3ccncc3)CC2)c1,geom_drugs,True,batch2,1.0,0.0876211524009704,0.1405308246612548,0.6594653129577637
CBUIVCYBJOKTCZ-UHFFFAOYSA-N,CBUIVCYBJOKTCZ,CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N,geom_drugs,True,batch2,0.6022999882698059,0.0445486530661582,0.0445761494338512,0.4748005270957947
CBURKUOQISWBOD-UHFFFAOYSA-O,CBURKUOQISWBOD,COc1ccc2[nH]c3c(c2c1)CC[NH2+]C3C1CC=C(C)CC1,geom_drugs,True,batch2,1.0,0.0326682813465595,0.1281981319189071,0.0
CCGRVBUPSPJKGA-UHFFFAOYSA-N,CCGRVBUPSPJKGA,COC(=O)Cc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1,geom_drugs,True,batch2,1.0,4.833826096728444e-05,0.0461311936378479,0.477167010307312
CCGXEYHNENSIRR-UHFFFAOYSA-N,CCGXEYHNENSIRR,CC1Cc2ccccc2N1CC(=O)NC(=O)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0025051874108612,0.043518841266632,0.163958340883255
CCGZJDDMHMBMDT-UHFFFAOYSA-N,CCGZJDDMHMBMDT,CN(C)CCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,geom_drugs,True,batch2,0.3031843304634094,0.0339506454765796,0.143384039402008,0.0
CCHABXUCPJKJAL-SFHVURJKSA-N,CCHABXUCPJKJAL,CC(C)C[C@@H](CO)N1CCN(Cc2cccc(C#N)c2)CCC1=O,geom_drugs,True,batch2,1.0,0.0483372397720813,0.129696249961853,0.0
CCKHOZLCLWMZDK-UHFFFAOYSA-N,CCKHOZLCLWMZDK,Cc1cccc(C(C)C)c1NC(=O)CN(C)Cc1cccc(F)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
CCLRJKSBLKRJFN-UHFFFAOYSA-N,CCLRJKSBLKRJFN,CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,geom_drugs,True,batch2,0.9711086750030518,0.1316312402486801,0.1316440850496292,0.7418390512466431
CCQWOIXWKAQARO-XYOKQWHBSA-N,CCQWOIXWKAQARO,CCN(CC)C(=O)C1CCCN(C/C=C/c2ccccc2)C1,geom_drugs,True,batch2,1.0,0.1312361806631088,0.1344954818487167,0.8863673806190491
CCRQIVPKRVZJGE-UHFFFAOYSA-N,CCRQIVPKRVZJGE,CCN1CCN(C(=O)C(C)Nc2cc(Cl)c(OC)cc2OC)CC1,geom_drugs,True,batch2,1.0,0.1221270859241485,0.1313205659389495,0.557604968547821
CCYGGZAWASCWBM-UHFFFAOYSA-N,CCYGGZAWASCWBM,COc1ccc(CN2CCN(CC3CC3)CC2CCO)c(C)c1C,geom_drugs,True,batch2,1.0,0.0022728510666638,0.1270348876714706,0.1297556459903717
CDAJAHLLZBNYGW-UHFFFAOYSA-N,CDAJAHLLZBNYGW,COc1ccc(C(c2c(C)[nH]n(C(N)=S)c2=O)C(C#N)C#N)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4179959595203399
CDCXMGYOUSISGK-UHFFFAOYSA-N,CDCXMGYOUSISGK,CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(C)c2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.3621935248374939
CDDBUVWBAJKCFP-UHFFFAOYSA-N,CDDBUVWBAJKCFP,CC(Cc1ccccc1)NC(=O)Cc1ccc(N(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4294956922531128
CDDHGLJZRCNWHS-UHFFFAOYSA-N,CDDHGLJZRCNWHS,COc1cccc(C2(O)CCN(Cc3ccncc3)CC2)c1,geom_drugs,True,batch2,1.0,0.1459169834852218,0.1460211724042892,0.9314358234405518
CDESFTSRAZNPBO-UHFFFAOYSA-N,CDESFTSRAZNPBO,CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,geom_drugs,True,batch2,1.0,0.0777331665158271,0.1398683190345764,0.7014910578727722
CDGFTOARGCEWKI-IYOUNJFTSA-N,CDGFTOARGCEWKI,COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(=O)C3,geom_drugs,True,batch2,0.9711086750030518,0.060508869588375,0.1214780062437057,0.0
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CDLXJHORIARGIH-UHFFFAOYSA-N,CDLXJHORIARGIH,O=C(Nc1ccc(N2CCCCC2)cc1)c1cncc(Br)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.28581103682518
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CFOPUQZLIFOWEG-UHFFFAOYSA-N,CFOPUQZLIFOWEG,CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1,geom_drugs,True,batch2,1.0,0.0086809257045388,0.0422906130552291,0.4131961464881897
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CJDRUOGAGYHKKD-RQBLFBSQSA-N,CJDRUOGAGYHKKD,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O,geom_drugs,True,batch2,1.0,0.1413340717554092,0.1455465704202652,0.6963907480239868
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CJHKLIXWKCUJHP-UHFFFAOYSA-N,CJHKLIXWKCUJHP,CN1C(=O)C2(NC(=O)c3ccccc3N2C)c2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.5136888027191162
CJHSQMBDTOUFKU-UHFFFAOYSA-N,CJHSQMBDTOUFKU,CC(C)CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,0.7457547783851624,0.0314202457666397,0.0434406884014606,0.304562360048294
CJIZCXLRPUKRBJ-UHFFFAOYSA-N,CJIZCXLRPUKRBJ,COC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,geom_drugs,True,batch2,0.94516521692276,0.0193764884024858,0.0460952073335647,0.8142126798629761
CJKSMIXGEGEQGJ-UHFFFAOYSA-N,CJKSMIXGEGEQGJ,Cc1ccc(C2C(C(N)=S)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1,geom_drugs,True,batch2,0.8714034557342529,0.0014122604625299,0.1262331306934356,0.0
CJLHZQGCGMYBNT-UHFFFAOYSA-N,CJLHZQGCGMYBNT,COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1OC,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.226357489824295
CJMADAJQMPNXQR-UHFFFAOYSA-N,CJMADAJQMPNXQR,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
CJMPKOBKQIVARG-CPNJWEJPSA-N,CJMPKOBKQIVARG,C=CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OC,geom_drugs,True,batch2,0.8454599976539612,0.0169280376285314,0.0954101979732513,0.0
CJMRQBGPUKCMHJ-UHFFFAOYSA-N,CJMRQBGPUKCMHJ,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1CCc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2770969271659851
CJMWJEAXXMAONJ-UHFFFAOYSA-N,CJMWJEAXXMAONJ,CN1C(=O)CC(N2CCC(c3nc4ccccc4s3)CC2)C1=O,geom_drugs,True,batch2,1.0,0.0207938086241483,0.1246262565255165,0.0
CJNLYKHDVGHATF-UHFFFAOYSA-N,CJNLYKHDVGHATF,CC(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,geom_drugs,True,batch2,0.8973469734191895,0.0299272555857896,0.1303711086511612,0.0
CJNQRSYYHLQVEF-UHFFFAOYSA-N,CJNQRSYYHLQVEF,COc1ccc(OC)c(NC(=S)NCCCN2CCOCC2)c1,geom_drugs,True,batch2,1.0,0.0386670269072055,0.1105677559971809,0.8425586819648743
CJOFXWAVKWHTFT-UHFFFAOYSA-N,CJOFXWAVKWHTFT,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch2,0.9455856084823608,0.0305897779762744,0.1089947372674942,0.2420659810304641
CJOFXWAVKWHTFT-XSFVSMFZSA-O,CJOFXWAVKWHTFT,COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch2,0.9455856084823608,0.0305897779762744,0.1089947372674942,0.2420659810304641
CJONOVRLBIHLIM-UHFFFAOYSA-N,CJONOVRLBIHLIM,CC1(C)Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7651095986366272
CJOWVGDYVAIVBQ-UHFFFAOYSA-O,CJOWVGDYVAIVBQ,C[NH+](C)CCCN(C(=O)c1ccco1)c1nc2c(F)cccc2s1,geom_drugs,True,batch2,0.7445386648178101,8.940029147197492e-06,0.1423133462667465,0.0
CJPCMJVZJRKGGB-UHFFFAOYSA-N,CJPCMJVZJRKGGB,CC(=O)NCC(=O)NNC1CC(=O)N(c2cccc(Cl)c2)C1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.6196691393852234
CJPFOTNAEMUSQY-UHFFFAOYSA-N,CJPFOTNAEMUSQY,S=C(NCCc1ccccc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.2367482036352157
CJUMSMMWZFHYSW-UHFFFAOYSA-N,CJUMSMMWZFHYSW,CCN(CC)CCCOC(=O)C1(c2ccccc2)CCCC1,geom_drugs,True,batch2,1.0,0.0611603632569313,0.07432871311903,0.5745876431465149
CJVBJJZJIGTCKJ-UHFFFAOYSA-N,CJVBJJZJIGTCKJ,O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch2,0.9305870532989502,0.0118081998080015,0.0118264434859156,0.736125111579895
CJWMBOGVBOVVMS-UHFFFAOYSA-N,CJWMBOGVBOVVMS,CN1CCC(=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,geom_drugs,True,batch2,0.8073705434799194,0.0005505997105501,0.1386830508708953,0.976864218711853
CJXLVJDKLNNNIU-UHFFFAOYSA-N,CJXLVJDKLNNNIU,CN(C)c1ccc(C(=O)NCCCSc2ccccc2)cc1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.1724636107683181
CJYFVJFHTCQQSE-BQYQJAHWSA-N,CJYFVJFHTCQQSE,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)CC1,geom_drugs,True,batch2,0.8276538848876953,0.0,0.0,0.3081984519958496
CJYUHGVORHXDDH-UHFFFAOYSA-N,CJYUHGVORHXDDH,COC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,geom_drugs,True,batch2,1.0,0.0719239115715026,0.0762389078736305,0.7999630570411682
CKBUUYNZCZQIKU-UHFFFAOYSA-N,CKBUUYNZCZQIKU,O=C(Nc1ccc(Cl)cc1)OC(CN1CCCCC1)C(F)(F)F,geom_drugs,True,batch2,0.9974725842475892,0.0229771621525287,0.0496661029756069,0.5570535063743591
CKDRIMCQYYURDN-UHFFFAOYSA-N,CKDRIMCQYYURDN,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch2,0.953302562236786,0.0290577504783868,0.0761813074350357,0.0
CKDSNYBMKOKIRU-UHFFFAOYSA-N,CKDSNYBMKOKIRU,O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccccc1F,geom_drugs,True,batch2,0.9220743179321288,0.0,0.0,0.2454405575990677
CKEIFXSNZGOKPW-UHFFFAOYSA-N,CKEIFXSNZGOKPW,CCC1C(=NO)C(CC)C(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch2,1.0,0.0282322652637958,0.1361197531223297,0.2642167806625366
CKEVQJNBTZDXDZ-UHFFFAOYSA-N,CKEVQJNBTZDXDZ,O=C(c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,1.0,0.1250558346509933,0.1255010813474655,0.6072575449943542
CKFPJEAXCARGJQ-UHFFFAOYSA-N,CKFPJEAXCARGJQ,CSc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,geom_drugs,True,batch2,1.0,0.0768044516444206,0.1282217055559158,0.4496810436248779
CKFRQCMJSIAWOM-UHFFFAOYSA-O,CKFRQCMJSIAWOM,OCCN1CC[NH+](CC(O)COCCOc2ccc(Br)cc2)CC1,geom_drugs,True,batch2,0.9792460799217224,0.1107537150382995,0.1273387521505355,0.7377278804779053
CKGPAOLBXWGICA-LDADJPATSA-N,CKGPAOLBXWGICA,COc1ccc(NC(=O)O/N=C/c2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,0.949233889579773,0.000908063375391,0.045630183070898,0.1320450901985168
CKJURQPLBQMSJF-UHFFFAOYSA-O,CKJURQPLBQMSJF,Cc1cccc(C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c1,geom_drugs,True,batch2,1.0,0.1117861717939376,0.1275227665901184,0.9350282549858092
CKKFILVPGNKZMM-UHFFFAOYSA-N,CKKFILVPGNKZMM,COc1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2456997781991958
CKKIENQBJWELKK-UHFFFAOYSA-N,CKKIENQBJWELKK,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1C,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.4177859127521515
CKKLZEFQXNNZED-LJQANCHMSA-N,CKKLZEFQXNNZED,CCCCCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.017405342310667,0.035946074873209,0.0
CKLLQGPXGIKQDN-UHFFFAOYSA-N,CKLLQGPXGIKQDN,N/C(=N\OC(=O)CCCC(=O)O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,0.6719930768013,0.0012796119553968,0.0271121487021446,0.0
CKNSYPMYJIIGLO-UHFFFAOYSA-N,CKNSYPMYJIIGLO,CCCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1,geom_drugs,True,batch2,0.9192217588424684,0.0634938701987266,0.1158215627074241,0.467075765132904
CKOHDAKTFUNGGJ-KZZPEHCYSA-N,CKOHDAKTFUNGGJ,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCC(C)C)[C@H]3CC12,geom_drugs,True,batch2,1.0,0.0525263473391532,0.091369517147541,0.3993930220603943
CKOQMISYMJEEDT-UHFFFAOYSA-N,CKOQMISYMJEEDT,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(C)cc2)n1,geom_drugs,True,batch2,0.8454599976539612,2.7948301067226566e-05,0.0432600267231464,0.0
CKQIOEBVWGELGN-UHFFFAOYSA-N,CKQIOEBVWGELGN,CCN(CC)CCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,geom_drugs,True,batch2,1.0,0.062223982065916,0.1297390311956405,0.0
CKRMQYHBRMOFPX-UHFFFAOYSA-N,CKRMQYHBRMOFPX,Cc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1,geom_drugs,True,batch2,1.0,0.1230526715517044,0.124363012611866,0.4498349130153656
CKXMFNMWIIFQLD-MHWRWJLKSA-N,CKXMFNMWIIFQLD,Cc1ccc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)o1,geom_drugs,True,batch2,0.59416264295578,0.0,0.0,0.215880662202835
CKYDUMAKNUMGNZ-UHFFFAOYSA-N,CKYDUMAKNUMGNZ,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,geom_drugs,True,batch2,0.9192217588424684,0.004036343190819,0.0523833855986595,0.0
CKZCWPIAIASRSW-UHFFFAOYSA-N,CKZCWPIAIASRSW,Cc1ccccc1-n1c(=O)cc(NCC2CCCO2)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0181478932499885,0.0442972108721733,0.0410799868404865
CLABUDOXONDKMD-UHFFFAOYSA-N,CLABUDOXONDKMD,CC(C)c1ccc(NC(=S)NNc2ccc(Cl)c(C(=O)O)c2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2974875867366791
CLBLKMZGYXJFIP-UHFFFAOYSA-N,CLBLKMZGYXJFIP,FC(F)Oc1ccc(NC(=S)NCc2ccccc2)cc1Cl,geom_drugs,True,batch2,0.8827687501907349,0.0048652817495167,0.0076204133220016,0.7518123388290405
CLEKDUYIPQKABN-UHFFFAOYSA-N,CLEKDUYIPQKABN,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccco1,geom_drugs,True,batch2,0.94516521692276,0.0124420542269945,0.044734600931406,0.3809724450111389
CLJIJIFISDTYTN-UHFFFAOYSA-N,CLJIJIFISDTYTN,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,geom_drugs,True,batch2,0.8961308598518372,0.0,0.0,0.2374637871980667
CLKHAOBENXLRAU-QGZVFWFLSA-N,CLKHAOBENXLRAU,CCCC[C@@H]1CNC(=S)N1CCc1cccc2ccccc12,geom_drugs,True,batch2,1.0,0.0,0.0,0.29404217004776
CLKIYRCBOURAQD-UHFFFAOYSA-N,CLKIYRCBOURAQD,CN(CC(=O)NC1CCCc2ccccc21)C1CCCCC1,geom_drugs,True,batch2,1.0,0.0290890987962484,0.0975457727909088,0.0
CLKZQDXXVOOXTH-UHFFFAOYSA-N,CLKZQDXXVOOXTH,O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,geom_drugs,True,batch2,0.8235852122306824,1.691869147180114e-05,0.0124892871826887,0.502612829208374
CLKZQJVBFYJDQJ-UHFFFAOYSA-N,CLKZQJVBFYJDQJ,CN1CCc2nc(SCc3ccccc3Br)c(C#N)cc2C1,geom_drugs,True,batch2,0.9970521926879884,0.0762348026037216,0.1462522000074386,0.7415224313735962
CLNLJBXCSNSBRR-UHFFFAOYSA-N,CLNLJBXCSNSBRR,Oc1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0178796593099832,0.1397263258695602,0.2037853896617889
CLNNWMIGAJRIJS-UHFFFAOYSA-N,CLNNWMIGAJRIJS,NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,geom_drugs,True,batch2,0.8195165395736694,0.0014123271685093,0.0822669938206672,0.0498913750052452
CLOAJTSRYRJHKK-UHFFFAOYSA-N,CLOAJTSRYRJHKK,C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,geom_drugs,True,batch2,1.0,0.0087701603770256,0.109221875667572,0.4418784081935882
CLQFBMFANQZQAW-UHFFFAOYSA-N,CLQFBMFANQZQAW,Cc1ccccc1S(=O)(=O)NNC(=O)C(=O)NNc1ccccn1,geom_drugs,True,batch2,0.8195165395736694,0.0447698682546615,0.0459898859262466,0.7072427272796631
CLXACTSDNPOFJP-UHFFFAOYSA-N,CLXACTSDNPOFJP,CC1CCCC(C)N1C(=O)CSc1nc2ncnc(N)c2[nH]1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
CMBKOHYFPKHKGK-UHFFFAOYSA-N,CMBKOHYFPKHKGK,S=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2692239582538605
CMCHQEWVBRLPGJ-UHFFFAOYSA-N,CMCHQEWVBRLPGJ,CCN(C(=S)Nc1ccc(OC(F)F)cc1)C1CCCCC1,geom_drugs,True,batch2,0.7473912835121155,0.0024539998266845,0.0053651263006031,0.1721900105476379
CMEKODSTGXFTTR-UHFFFAOYSA-N,CMEKODSTGXFTTR,COC(=O)C(NC(C)=O)(Nc1nc2ccc(C)cc2s1)C(F)(F)F,geom_drugs,True,batch2,0.8932783007621765,0.0138156153261661,0.0263040289282798,0.3779747188091278
CMHHMUWAYWTMGS-UHFFFAOYSA-O,CMHHMUWAYWTMGS,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1[NH3+],geom_drugs,True,batch2,1.0,0.0118605131283402,0.0731546804308891,0.9680052399635316
CMLZXVGYIUYILQ-UHFFFAOYSA-N,CMLZXVGYIUYILQ,O=C(CN1CCOCC1)Nc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7018185257911682
CMPQWJBFLCVOLK-UHFFFAOYSA-N,CMPQWJBFLCVOLK,CCCCOc1ccc(C(C)(O)CCN2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0253331121057271,0.1216617301106453,0.0
CMPXQKHOCSYUJE-UHFFFAOYSA-N,CMPXQKHOCSYUJE,N/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,geom_drugs,True,batch2,1.0,0.0400390811264514,0.0483755432069301,0.3022025525569916
CMQGCYNSXFGVNR-UHFFFAOYSA-N,CMQGCYNSXFGVNR,Cn1c(CN2CCCC2)nc2cc(NC(=O)c3ccco3)ccc21,geom_drugs,True,batch2,1.0,0.141049787402153,0.1505916565656662,0.6153454184532166
CMRZIZXFAXBMRS-UHFFFAOYSA-N,CMRZIZXFAXBMRS,c1cncc(C2CCCCN2Cc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,1.0,0.1026828214526176,0.1089845523238182,0.4902457296848297
CMSGFZCQFRAWEX-UHFFFAOYSA-N,CMSGFZCQFRAWEX,COC(=O)c1ccc2c(c1)NC(=O)C(N(CC(C)C)CC(C)C)S2,geom_drugs,True,batch2,0.7457547783851624,0.0352001003921031,0.0489883199334144,0.3659892678260803
CMYAZMXYVDLQHR-UHFFFAOYSA-N,CMYAZMXYVDLQHR,COC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1,geom_drugs,True,batch2,0.9548940062522888,0.0067310910671949,0.0467576086521148,0.6576512455940247
CMZPZHFYNMSOMQ-UHFFFAOYSA-N,CMZPZHFYNMSOMQ,S=C(NCC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5950883030891418
CNANDDIGDUABJF-UHFFFAOYSA-N,CNANDDIGDUABJF,Cn1cc(CC(=O)NCCCN2CCCC2)c2ccccc21,geom_drugs,True,batch2,1.0,0.0648322701454162,0.132384568452835,0.1310915946960449
CNBFEFLOBYVRIK-UHFFFAOYSA-N,CNBFEFLOBYVRIK,Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1,geom_drugs,True,batch2,1.0,0.0144163342192769,0.1495645344257354,0.0
CNDSKHYFTTZFHX-UHFFFAOYSA-N,CNDSKHYFTTZFHX,CCCCN(CCCC)CC(O)CN1C(=O)NC(C)(C)C1=O,geom_drugs,True,batch2,0.8754721879959106,0.0595113895833492,0.0595346465706825,0.0
CNIGRVREYTWKRC-UHFFFAOYSA-N,CNIGRVREYTWKRC,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2C)c1,geom_drugs,True,batch2,0.7457547783851624,0.0211827680468559,0.0471664443612098,0.2908031046390533
CNJVYJYZILDVQT-UHFFFAOYSA-O,CNJVYJYZILDVQT,COc1cc(CNCC[NH+](C)C)c(Br)cc1OC1CCCC1,geom_drugs,True,batch2,1.0,0.126149296760559,0.1387396156787872,0.5611520409584045
CNKKPRAAYPZGRJ-UHFFFAOYSA-N,CNKKPRAAYPZGRJ,COCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,geom_drugs,True,batch2,0.6241747736930847,0.0148270837962627,0.054567527025938,0.3519373536109924
CNMBHJFVNCBAPN-UHFFFAOYSA-O,CNMBHJFVNCBAPN,CCOc1ccccc1CN1CCC([NH+]2CCOCC2)CC1,geom_drugs,True,batch2,1.0,0.0557126067578792,0.1202856078743934,0.9485416412353516
CNQIVIZEBHUGMV-UHFFFAOYSA-N,CNQIVIZEBHUGMV,COc1nc(Nc2cccc(C)c2)nc(N2CCCCC2)n1,geom_drugs,True,batch2,0.8495286703109741,0.0368727669119834,0.0467906780540943,0.3723590970039367
CNQUKOJNLRDQBY-UHFFFAOYSA-N,CNQUKOJNLRDQBY,CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.3900180757045746
CNRAIZKPBXFGHK-UHFFFAOYSA-N,CNRAIZKPBXFGHK,COc1cc(CNC2CCCCC2OC)cc(OC)c1OC,geom_drugs,True,batch2,1.0,0.0637084171175956,0.1415458768606186,0.0
CNSGTWZSUDOORU-UHFFFAOYSA-N,CNSGTWZSUDOORU,O=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,0.8413913249969482,0.0,0.0,0.6551334261894226
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CZFJDFXSANIESH-UHFFFAOYSA-N,CZFJDFXSANIESH,Nc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1,geom_drugs,True,batch2,0.4206956624984741,0.0,0.0,0.4143796265125274
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CZJQOHGRBRUYOP-UHFFFAOYSA-N,CZJQOHGRBRUYOP,COc1cccc(C2CCCN2Cc2nc(CCC(C)C)no2)c1,geom_drugs,True,batch2,1.0,0.0224788542836904,0.1205827668309211,0.0
CZLWUFZQTCVKEE-UHFFFAOYSA-N,CZLWUFZQTCVKEE,CC(NCC(O)COc1ccccc1)C1COc2ccccc2O1,geom_drugs,True,batch2,1.0,0.0255168806761503,0.1284867823123932,0.0
CZLZGLVXYFSFJQ-UHFFFAOYSA-N,CZLZGLVXYFSFJQ,Cc1c(NC(=S)NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.0231396965682506
CZPKYQONXSXVEL-UHFFFAOYSA-N,CZPKYQONXSXVEL,COc1ccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)cc1,geom_drugs,True,batch2,1.0,0.0683094263076782,0.142494723200798,0.5223763585090637
CZSZWIWQQIRQRU-UHFFFAOYSA-N,CZSZWIWQQIRQRU,CCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,geom_drugs,True,batch2,1.0,0.0377574637532234,0.1287971138954162,0.414821594953537
CZTXMNVYVFPXOZ-UHFFFAOYSA-N,CZTXMNVYVFPXOZ,Cc1ccccc1NC(=O)C(=O)NCCCN1CCOCC1,geom_drugs,True,batch2,0.8454599976539612,0.0177118517458438,0.067315936088562,0.2077576965093612
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CZUYVTIUFCKFLQ-UHFFFAOYSA-N,CZUYVTIUFCKFLQ,CC1=NC(=O)C(N=Nc2cccc(O)c2)N1c1ccccc1,geom_drugs,True,batch2,0.5463443398475647,2.1763711629319005e-05,0.1849976778030395,0.1265901029109954
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CZYMHGWYHILMFZ-UHFFFAOYSA-N,CZYMHGWYHILMFZ,CC1CC(C)CN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)C1,geom_drugs,True,batch2,1.0,0.0568763725459575,0.1162529811263084,0.8845258355140686
CZYZZIIBEYJQNT-IBGZPJMESA-N,CZYZZIIBEYJQNT,CC(C)C[C@@H](CO)N1CCN(CCCc2ccccc2)CCC1=O,geom_drugs,True,batch2,1.0,0.0692393407225608,0.0856979116797447,0.8280847072601318
DABGHGJLVZKYCJ-UHFFFAOYSA-N,DABGHGJLVZKYCJ,N#Cc1ccccc1NC(=O)CNc1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch2,0.833734393119812,0.0041326992213726,0.0122633958235383,0.7812626361846924
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DABOHXVIMFMYHO-UHFFFAOYSA-N,DABOHXVIMFMYHO,CCOC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N,geom_drugs,True,batch2,0.9670400023460388,0.0304978433996438,0.0441226735711097,0.3595339655876159
DABYACYEBJAZDI-UHFFFAOYSA-N,DABYACYEBJAZDI,CC(=O)N1CCC(N2CCCC(C(=O)c3cccc(Cl)c3)C2)CC1,geom_drugs,True,batch2,1.0,0.085044614970684,0.0954699143767356,0.7879990935325623
DACOWPQTBNSSGQ-UHFFFAOYSA-N,DACOWPQTBNSSGQ,O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1,geom_drugs,True,batch2,0.9849061965942384,0.0,0.0,0.0
DADOBSYRAHZLLW-UHFFFAOYSA-N,DADOBSYRAHZLLW,CCCc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,1.0,0.0,0.0,0.3535945117473602
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DAFNWPDRSMFIDA-IZZDOVSWSA-N,DAFNWPDRSMFIDA,Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.8081173896789551
DAJDMRZCODRJLG-UHFFFAOYSA-N,DAJDMRZCODRJLG,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21,geom_drugs,True,batch2,1.0,0.0766979455947876,0.0767911970615387,0.4429539740085602
DAKYRIUIGYQQFY-UHFFFAOYSA-N,DAKYRIUIGYQQFY,CCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21,geom_drugs,True,batch2,1.0,0.0,0.0,0.3377584218978882
DALFSXOGIRDIEK-UHFFFAOYSA-N,DALFSXOGIRDIEK,CC(C)OCCCNc1ncc2c(n1)CC(c1cccs1)CC2=O,geom_drugs,True,batch2,0.927359104156494,0.0,0.0,0.4004550576210022
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DAOVDIVTXXWJGB-UHFFFAOYSA-O,DAOVDIVTXXWJGB,CNCC(=O)N1CC[NH+](c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0386797860264778,0.0841642394661903,0.0340915955603122
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DATKXJJKVWMEFE-GOSISDBHSA-N,DATKXJJKVWMEFE,CC(C)[C@H]1CN(C)CCN1Cc1cn(C)nc1-c1cccc(Cl)c1,geom_drugs,True,batch2,0.8073705434799194,0.0904115736484527,0.1010294407606124,0.89884352684021
DAXNQXUJJPOCCF-YBFXNURJSA-N,DAXNQXUJJPOCCF,CCNc1nc(NCC)nc(N/N=C/c2ccc(N(C)C)cc2)n1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.4529167115688324
DAYGMQZFKGEJHM-UHFFFAOYSA-N,DAYGMQZFKGEJHM,CN(C)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,geom_drugs,True,batch2,0.9192217588424684,0.0213873572647571,0.0474094077944755,0.0
DAYLYXGTFXGDOM-UHFFFAOYSA-N,DAYLYXGTFXGDOM,COc1ccc(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.8341192007064819
DBBPRENTQXUXRM-UHFFFAOYSA-N,DBBPRENTQXUXRM,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1334029287099838
DBCFFYPSQVSGNR-UHFFFAOYSA-N,DBCFFYPSQVSGNR,Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.0
DBEOMZGGGVXFHZ-UHFFFAOYSA-N,DBEOMZGGGVXFHZ,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5846168398857117
DBFWFFOOWIGBFY-UHFFFAOYSA-N,DBFWFFOOWIGBFY,O=C(CSCc1ccccc1)NNC(=S)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.4125430285930633
DBKPOXHCFHJRSA-UHFFFAOYSA-N,DBKPOXHCFHJRSA,COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1OC,geom_drugs,True,batch2,0.949233889579773,0.0567216761410236,0.0700556635856628,0.4999255537986755
DBLBNXRGLQJJDG-UHFFFAOYSA-N,DBLBNXRGLQJJDG,Fc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2710303962230682
DBMSCJKEWSQOIA-UHFFFAOYSA-N,DBMSCJKEWSQOIA,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCC1)C(=O)CO2,geom_drugs,True,batch2,1.0,0.0489971227943897,0.1268511116504669,0.9051888585090636
DBOXAOCFSWUQRC-UHFFFAOYSA-O,DBOXAOCFSWUQRC,COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3972947001457214
DBTNATRUUIBRRF-UHFFFAOYSA-N,DBTNATRUUIBRRF,CCCCSc1nc(C)cc(NC(=S)Nc2ccc(OC)cc2)n1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.1518660336732864
DBUAJLPJJLNVRX-UHFFFAOYSA-N,DBUAJLPJJLNVRX,CNP(=O)(Oc1ccccc1)OC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,1.0,0.0241880062967538,0.0276340413838624,0.4474948346614837
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DBWUKIMJRWRTSX-UHFFFAOYSA-N,DBWUKIMJRWRTSX,CC(C)CN1CCN(Cc2ccccc2C(F)(F)F)CC1CCO,geom_drugs,True,batch2,1.0,0.0178232882171869,0.0394816063344478,0.0539370849728584
DBWZSMKWALMPGA-UHFFFAOYSA-N,DBWZSMKWALMPGA,S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1030317470431327
DBXLEYQEESQUFP-CPNJWEJPSA-N,DBXLEYQEESQUFP,COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.201430857181549
DCAKBHFKBVUUKW-UHFFFAOYSA-N,DCAKBHFKBVUUKW,COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)c(C)c1,geom_drugs,True,batch2,1.0,0.0271642990410327,0.1072213575243949,0.0
DCAZMIOQKYPICU-UHFFFAOYSA-N,DCAZMIOQKYPICU,C=CCN1CCN(C(=O)c2cc3c(s2)CCC(CC)C3)CC1,geom_drugs,True,batch2,1.0,0.1211844235658645,0.1331300586462021,0.4561835825443268
DCEUDSZCDCVNKN-UHFFFAOYSA-N,DCEUDSZCDCVNKN,COc1cccc(N2C(=O)C3CCCN3C2c2cccs2)c1,geom_drugs,True,batch2,0.9711086750030518,0.001313166343607,0.1474241912364959,0.1218827813863754
DCJKJXAFXYOWLL-UHFFFAOYSA-N,DCJKJXAFXYOWLL,Cc1[nH]c2ccc(C(=O)NCCN3CCOCC3)cc2c1C,geom_drugs,True,batch2,1.0,0.0463502518832683,0.1399935185909271,0.0
DCLASPXQWRYGQK-UHFFFAOYSA-N,DCLASPXQWRYGQK,CSc1cccc(N/C(=N/S(=O)(=O)c2ccccc2)NN)c1,geom_drugs,True,batch2,0.7716982960700989,0.0010780920274555,0.1518391072750091,0.0
DCLQMJMGZHPDRY-UHFFFAOYSA-N,DCLQMJMGZHPDRY,Cc1ccc2oc(C(=O)N3CCN(CCO)CC3)c(C)c2c1,geom_drugs,True,batch2,1.0,0.0960112884640693,0.1157637014985084,0.3770188391208648
DCNWNKJGIHKMCU-UHFFFAOYSA-N,DCNWNKJGIHKMCU,CN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch2,0.9220743179321288,0.0,0.0,0.0
DCOSOCIFYJDVQE-UHFFFAOYSA-N,DCOSOCIFYJDVQE,CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1OCC,geom_drugs,True,batch2,1.0,0.1283173710107803,0.128942996263504,0.6642993688583374
DCQLGJARRHVZIE-PDGQHHTCSA-N,DCQLGJARRHVZIE,COc1ccc(/C(=C\Nc2ccc(C)c(C)c2)C(C)=O)cc1OC,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.9459055066108704
DCRDNMUOOIZERA-UHFFFAOYSA-O,DCRDNMUOOIZERA,CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch2,1.0,0.014308345504105,0.1336168050765991,0.2905053496360779
DCWMEZNRQOBYJB-KJXRKRIBSA-N,DCWMEZNRQOBYJB,CC(/C=N/NC(=O)Cn1nnc(N)n1)=C\c1ccc(C(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2422798126935959
DCYQNEWXJCGFSI-UHFFFAOYSA-N,DCYQNEWXJCGFSI,CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccco3)c2CO1,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.7497381567955017
DCZIXOHFCAHNKD-UHFFFAOYSA-O,DCZIXOHFCAHNKD,Clc1cccc2c1Sc1ccccc1CC2N1CC[NH2+]CC1,geom_drugs,True,batch2,0.9192217588424684,0.0083675505593419,0.1063087955117225,0.0
DDAPRYGZQUYYOW-UHFFFAOYSA-N,DDAPRYGZQUYYOW,CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCC2,geom_drugs,True,batch2,0.7457547783851624,0.0354235880076885,0.0673810690641403,0.342364490032196
DDARIBBPPDSUHZ-LICLKQGHSA-N,DDARIBBPPDSUHZ,Cc1cc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.0
DDCLWACPWVVWHT-UHFFFAOYSA-N,DDCLWACPWVVWHT,COC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(F)c2)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0416206382215023,0.0467958785593509,0.7162417769432068
DDCXDFCSGZSAMR-UHFFFAOYSA-O,DDCXDFCSGZSAMR,COc1cc(OC)cc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1,geom_drugs,True,batch2,1.0,0.0578733384609222,0.115842118859291,0.0
DDEZSCOGXYTSKY-UHFFFAOYSA-N,DDEZSCOGXYTSKY,Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccccc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.0
DDFOKSBIRZCFHF-UHFFFAOYSA-N,DDFOKSBIRZCFHF,OCc1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,geom_drugs,True,batch2,0.8714034557342529,0.0039004618301987,0.009640104137361,0.603462815284729
DDGUCBCVEHBVFL-UHFFFAOYSA-N,DDGUCBCVEHBVFL,Cc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1O,geom_drugs,True,batch2,0.7457547783851624,7.12270921212621e-05,0.0118527738377451,0.3031608164310455
DDKGUFSNWAOROB-UHFFFAOYSA-N,DDKGUFSNWAOROB,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0948454141616821,0.0985338166356086,0.7167299389839172
DDLAXRQZESSNJW-UHFFFAOYSA-N,DDLAXRQZESSNJW,Cc1occc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.452872484922409
DDLCWFOEDHGEDE-UHFFFAOYSA-N,DDLCWFOEDHGEDE,CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2568135261535644
DDLZLOKCJHBUHD-UJZLGWIISA-N,DDLZLOKCJHBUHD,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N/O,geom_drugs,True,batch2,0.7709025740623474,0.0064796605147421,0.17203089594841,0.0767625272274017
DDLZLOKCJHBUHD-WAVHTBQISA-N,DDLZLOKCJHBUHD,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O,geom_drugs,True,batch2,0.6971408128738403,0.0021502315066754,0.1822155565023422,0.0213054660707712
DDNJBOPCKTYBIL-YMVOSSCXSA-N,DDNJBOPCKTYBIL,CCCC[C@@H]1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.4494848847389221
DDNQJKAWFFVVKF-UHFFFAOYSA-N,DDNQJKAWFFVVKF,CCN=C1NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.6099625825881958
DDOXIGPRAKULBX-UHFFFAOYSA-N,DDOXIGPRAKULBX,O=C(NCCCN1CCOCC1)c1sc2cc(F)ccc2c1Cl,geom_drugs,True,batch2,1.0,0.0080836424604058,0.12466811388731,0.0967955440282821
DDRQYFIWVCPQSJ-UHFFFAOYSA-N,DDRQYFIWVCPQSJ,CCCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4250704944133758
DDRZOYPCABIDOL-UHFFFAOYSA-N,DDRZOYPCABIDOL,CC1=CC(c2ccccc2)n2nc(NC(=O)CCC(=O)O)nc2N1,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.0
DDSVXYULRLRKFN-UHFFFAOYSA-N,DDSVXYULRLRKFN,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2)CC1,geom_drugs,True,batch2,0.6979365348815918,0.0438375584781169,0.1352796852588653,0.6176142692565918
DDSZTCDLYPIRAN-UHFFFAOYSA-N,DDSZTCDLYPIRAN,CC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)NN,geom_drugs,True,batch2,0.7490277290344238,0.0184595696628093,0.1520371288061142,0.0
DDTIZZYMZTWWOH-UHFFFAOYSA-N,DDTIZZYMZTWWOH,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC1CCCC1,geom_drugs,True,batch2,0.94516521692276,0.0412980951368808,0.0415040664374828,0.5650212168693542
DDTWRCSYRWXUMB-UHFFFAOYSA-N,DDTWRCSYRWXUMB,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1F,geom_drugs,True,batch2,0.8442438840866089,0.0047557926736772,0.0473318137228488,0.3357735276222229
DDUHHVSVZVKCPO-WOJGMQOQSA-N,DDUHHVSVZVKCPO,O=C(CN1CCOCC1)N/N=C/c1c(O)ccc2ccccc12,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.6236408352851868
DDUKEKZWGVKFLZ-UHFFFAOYSA-N,DDUKEKZWGVKFLZ,CCOCc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1,geom_drugs,True,batch2,0.1734669655561447,0.0,0.0,0.0
DDUUDDUFATZRQQ-UHFFFAOYSA-N,DDUUDDUFATZRQQ,CCOc1ccc(NC(=S)Nc2ccccc2C2CC2)cc1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.1728589981794357
DDVUMDPCZWBYRA-UHFFFAOYSA-N,DDVUMDPCZWBYRA,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1,geom_drugs,True,batch2,1.0,0.0350881032645702,0.0738680735230445,0.0
DDVUZUDVWMZRBI-UHFFFAOYSA-N,DDVUZUDVWMZRBI,CCN(CC)CCC#CC(O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch2,0.9751774072647096,0.0015981389442458,0.1236537545919418,0.2282822132110595
DDWTUHATLIIVDQ-FRKPEAEDSA-N,DDWTUHATLIIVDQ,O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,geom_drugs,True,batch2,0.9151530861854552,0.0518675483763217,0.0518787615001201,0.4892227053642273
DEAMRLYRCANQMK-UHFFFAOYSA-N,DEAMRLYRCANQMK,CC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,geom_drugs,True,batch2,0.94516521692276,0.1115573197603225,0.138765349984169,0.7567720413208008
DEDFOAOBUCKIBL-UHFFFAOYSA-N,DEDFOAOBUCKIBL,COc1ccccc1C(C)NCC(=O)NCc1ccc(C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2337682694196701
DEGIBWQHOTVXHO-UHFFFAOYSA-N,DEGIBWQHOTVXHO,CC(C)CCN1CCC(n2nccc2NC(=O)C2CCOC2)CC1,geom_drugs,True,batch2,1.0,0.0366715490818023,0.0979473739862442,0.7258402705192566
DEHKMJUSBPDGQE-UHFFFAOYSA-N,DEHKMJUSBPDGQE,CSc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,geom_drugs,True,batch2,0.953302562236786,0.0342639461159706,0.0951911434531211,0.0
DEHQHCLVODCJNO-UHFFFAOYSA-O,DEHQHCLVODCJNO,CCOC(=O)C1CC[NH+](CC(O)COCc2ccccc2)CC1,geom_drugs,True,batch2,0.953302562236786,0.0730216056108474,0.0730492323637008,0.500069260597229
DEIIDUAOXMFROQ-UHFFFAOYSA-N,DEIIDUAOXMFROQ,CCN(Cc1nc(-c2cccc(Cl)c2)no1)CC1CCCO1,geom_drugs,True,batch2,1.0,0.0430816784501075,0.1362097710371017,0.0
DEIZXTGKXXFXFL-UHFFFAOYSA-N,DEIZXTGKXXFXFL,COc1ccccc1N1CCN(Cc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch2,1.0,0.1344992071390152,0.1413461565971374,0.7282271385192871
DEJNNAROGRRGFG-UHFFFAOYSA-N,DEJNNAROGRRGFG,CCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1,geom_drugs,True,batch2,0.6201061010360718,0.0015319894300773,0.0466198250651359,0.1466531455516815
DESKQVSDJBADCD-UHFFFAOYSA-N,DESKQVSDJBADCD,CCOC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,0.8413913249969482,0.0440842397511005,0.0473389513790607,0.6262367367744446
DEVIHGRDRYFCPT-GZTJUZNOSA-N,DEVIHGRDRYFCPT,COCCNC(=S)N/N=C(\C)CCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.7020052075386047,0.0,0.0,0.2552523612976074
DEVLNMLXLDBYGS-UHFFFAOYSA-N,DEVLNMLXLDBYGS,CN1CCSc2ccc(C(=O)NCc3cccc(Br)c3)cc21,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.2763901948928833
DEXMJDFRHYJXCM-UHFFFAOYSA-N,DEXMJDFRHYJXCM,O=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1,geom_drugs,True,batch2,0.8333140015602112,0.0,0.0,0.0
DFBIICMBLVCUCO-UHFFFAOYSA-N,DFBIICMBLVCUCO,CCOC(=O)c1ccc(NC(=S)NCC(O)c2ccccc2)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0416881628334522,0.0463440865278244,0.6960126161575317
DFCSYAVULDGMRQ-XMHGGMMESA-N,DFCSYAVULDGMRQ,CNC(=S)N/N=C1\CC(c2ccccc2)Oc2ccccc21,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.506339967250824
DFDNENYNQFSLEZ-UHFFFAOYSA-N,DFDNENYNQFSLEZ,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1,geom_drugs,True,batch2,0.7198113203048706,0.0457224734127521,0.0480516143143177,0.4510933458805084
DFEKTQJALPKHPK-UHFFFAOYSA-N,DFEKTQJALPKHPK,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,1.0,0.0048125376924872,0.0666505992412567,0.0
DFELPKDQYCAPPM-UHFFFAOYSA-O,DFELPKDQYCAPPM,C=CCOc1ccc(Cl)cc1CNCCC[NH+]1CCOCC1,geom_drugs,True,batch2,0.953302562236786,0.0258745718747377,0.1370994001626968,0.0
DFFHNAMBAZHZOK-UHFFFAOYSA-N,DFFHNAMBAZHZOK,CC1CCCC(NC(=O)COC(=O)c2ccc(N(C)C)cc2)C1C,geom_drugs,True,batch2,0.9232904314994812,0.0420636907219886,0.0473610982298851,0.4352745115756988
DFGHHFFLULKYJW-UHFFFAOYSA-N,DFGHHFFLULKYJW,CCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1,geom_drugs,True,batch2,0.927359104156494,0.0,0.0,0.0
DFHGIYSWMLLZGP-UHFFFAOYSA-N,DFHGIYSWMLLZGP,C=CCn1c(O)c(C(C)=Nc2ccc(N(C)C)cc2)c(=O)[nH]c1=O,geom_drugs,True,batch2,0.9929835200309752,0.0140097895637154,0.0428353957831859,0.1936278790235519
DFIBLPWNKGOUGB-UHFFFAOYSA-N,DFIBLPWNKGOUGB,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1CC=CCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3887690305709839
DFMQSVXTJVZZLZ-UHFFFAOYSA-N,DFMQSVXTJVZZLZ,CCn1cc(C(=S)N2CCC(C(N)=O)CC2)c2ccccc21,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.1895502358675003
DFOXLRSUYMANKR-UHFFFAOYSA-N,DFOXLRSUYMANKR,CC(=O)N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1,geom_drugs,True,batch2,0.7554835677146912,0.0053951647132635,0.0953326001763343,0.0
DFRVNZJVUMPULM-LICLKQGHSA-N,DFRVNZJVUMPULM,COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,0.2472286969423294,7.963505595398601e-06,0.027928726747632,0.0
DFSIBYDUUHDGLK-UHFFFAOYSA-N,DFSIBYDUUHDGLK,Cc1ccc(NC(=O)C(C)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3027614057064056
DFTFUAZRCCGEOV-UHFFFAOYSA-O,DFTFUAZRCCGEOV,COc1ccc(C[NH2+]CCNC(=O)c2cccs2)cc1OC,geom_drugs,True,batch2,0.949233889579773,0.0368584655225276,0.1437983363866806,0.0
DFUNAFNFAOIQED-UHFFFAOYSA-N,DFUNAFNFAOIQED,CSc1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.149278238415718
DFXKVQWSDKQWIC-UHFFFAOYSA-N,DFXKVQWSDKQWIC,COc1ccc(N2CCCC2)c(NC(=O)COc2ccccc2)c1,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.3318152725696563
DGCUDDLKLPZPBZ-UHFFFAOYSA-N,DGCUDDLKLPZPBZ,CC(C)(C)c1noc2c1C(c1cccnc1)C(C#N)=C(N)N2,geom_drugs,True,batch2,0.598231315612793,0.0,0.0,0.5177798271179199
DGCZRGXXRVTDTM-UHFFFAOYSA-N,DGCZRGXXRVTDTM,COc1cc(C2N(C)C(=O)c3ccccc3N2C)ccc1O,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.5748419761657715
DGDPIUHYQDINOZ-UHFFFAOYSA-N,DGDPIUHYQDINOZ,COc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.1220533847808837,0.122832141816616,0.6492226719856262
DGFIBNXWOXGZGH-UHFFFAOYSA-N,DGFIBNXWOXGZGH,Cc1ccc(NC2CCCN(C(=O)C3CCCC3)C2)cc1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
DGGFCYMBRFFMSV-UHFFFAOYSA-N,DGGFCYMBRFFMSV,Cc1nc2sc(C(c3cccc(F)c3)N3CCCCC3)c(O)n2n1,geom_drugs,True,batch2,0.6719930768013,0.1295415461063385,0.1375382244586944,0.948620617389679
DGGGZZNYEXULJS-CAOOACKPSA-N,DGGGZZNYEXULJS,CCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.0
DGGYTHGYVXUWNV-UHFFFAOYSA-N,DGGYTHGYVXUWNV,CCc1c(C)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.6187412738800049
DGIULGMGZWHBSC-UHFFFAOYSA-N,DGIULGMGZWHBSC,CC1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2730351388454437
DGJAVMBYZVZEAL-UHFFFAOYSA-N,DGJAVMBYZVZEAL,COC(=O)c1ccc(OCC(O)CN(CCO)CCO)cc1,geom_drugs,True,batch2,0.9970521926879884,0.028962044045329,0.0628502890467643,0.0
DGJZZOKUSFMNMH-UHFFFAOYSA-N,DGJZZOKUSFMNMH,COc1cc(Cl)c(S(=O)(=O)NCCN2CCOCC2)cc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.6737537384033203
DGKRHVWAFCMQPU-UHFFFAOYSA-N,DGKRHVWAFCMQPU,O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CC2)c[nH]1,geom_drugs,True,batch2,0.8454599976539612,0.0016402283217757,0.130124345421791,0.0
DGOYFIDOIXRNRT-UHFFFAOYSA-N,DGOYFIDOIXRNRT,CCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O,geom_drugs,True,batch2,0.8454599976539612,0.0015483918832615,0.0447268038988113,0.1638580709695816
DGTSXRPKAIYORB-HTXNQAPBSA-N,DGTSXRPKAIYORB,CC1CN(C/C(=N\O)C23CC4CC(CC(C4)C2)C3)CC(C)O1,geom_drugs,True,batch2,1.0,0.1101300045847892,0.1830056011676788,0.5740205645561218
DGVVEBKDGWVKIA-UHFFFAOYSA-N,DGVVEBKDGWVKIA,COCCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
DGXRPHUJCIQPAT-UHFFFAOYSA-N,DGXRPHUJCIQPAT,CCOC(=O)c1[nH]cc(-c2ccccc2)c1N1CCOCC1,geom_drugs,True,batch2,0.8195165395736694,0.0036493458319455,0.0451322197914123,0.6019174456596375
DGZHDCOAURPHLR-UHFFFAOYSA-N,DGZHDCOAURPHLR,CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1,geom_drugs,True,batch2,1.0,0.0767243653535842,0.0767334997653961,0.5692786574363708
DHEWUXZIQZOUPI-UHFFFAOYSA-N,DHEWUXZIQZOUPI,COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccncc2)c1,geom_drugs,True,batch2,0.8413913249969482,0.0482020005583763,0.0482058003544807,0.485789030790329
DHHGZVYUCARAFR-OUKQBFOZSA-N,DHHGZVYUCARAFR,Cc1ccccc1/C=C/C12NC(=O)CN1c1ccccc1C2(C)C,geom_drugs,True,batch2,1.0,0.0,0.0,0.559787929058075
DHHNIMNDKODRPF-UHFFFAOYSA-O,DHHNIMNDKODRPF,COc1cc(COCC(O)C[NH+]2CCOCC2)cc(OC)c1OC,geom_drugs,True,batch2,1.0,0.0406422838568687,0.1078754588961601,0.0
DHINARXJUHIUTC-UHFFFAOYSA-N,DHINARXJUHIUTC,CCn1nc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1C,geom_drugs,True,batch2,0.6501182317733765,0.0,0.0,0.1879503279924392
DHODRICJAWWBRG-UHFFFAOYSA-N,DHODRICJAWWBRG,Cc1cc(C(C)c2ccccc2)c(O)c(CN2CCOCC2)c1C,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.7578291296958923
DHOWIUDKAWCXFP-UHFFFAOYSA-N,DHOWIUDKAWCXFP,Cc1ccc(C(=O)C2CN(C)CC2C(=O)c2ccc(C)cc2)cc1,geom_drugs,True,batch2,1.0,0.0616131201386451,0.1343906968832016,0.635465681552887
DHRDDRIHTXQAJH-UHFFFAOYSA-N,DHRDDRIHTXQAJH,CCN1CCN(C(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)CC1,geom_drugs,True,batch2,1.0,0.0029548550955951,0.1268751770257949,0.1420536637306213
DHSUYTOATWAVLW-RXOUDOFYSA-N,DHSUYTOATWAVLW,CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)O,geom_drugs,True,batch2,0.8754721879959106,0.1530648916959762,0.1534491926431656,0.4399308562278747
DHSUYTOATWAVLW-WFVMDLQDSA-N,DHSUYTOATWAVLW,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,geom_drugs,True,batch2,0.8017104268074036,0.1511425822973251,0.1512090563774109,0.6561223268508911
DHTMATZGAZRBJP-UHFFFAOYSA-N,DHTMATZGAZRBJP,Cc1ccc(CN2CCN(C(=O)CCc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1229993179440498,0.1369650661945343,0.7139815092086792
DHXIGPMOFAFMES-UHFFFAOYSA-N,DHXIGPMOFAFMES,CC1=C(C(N)=O)C(c2ccccc2F)n2nc(CCCO)nc2N1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.4868462383747101
DHXSBIDLCWKDPQ-UHFFFAOYSA-N,DHXSBIDLCWKDPQ,CCN(CCNC(=O)Nc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0198337566107511,0.0418997965753078,0.5237816572189331
DHXVEOJIDJUIEQ-UHFFFAOYSA-N,DHXVEOJIDJUIEQ,N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2O)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0358800292015075
DIAQKSHFXBKNPI-UHFFFAOYSA-N,DIAQKSHFXBKNPI,CN(C)c1nc(NCc2ccccc2)nc(SCC(N)=O)n1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.3707520961761474
DIGKFLUHLAOROL-UHFFFAOYSA-N,DIGKFLUHLAOROL,CN(C)c1ccc(C(CNC(=O)c2cccs2)N(C)C)cc1,geom_drugs,True,batch2,1.0,0.1426242738962173,0.1428119838237762,0.6811986565589905
DIJNOOIJWNLANI-UHFFFAOYSA-N,DIJNOOIJWNLANI,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCOCC1,geom_drugs,True,batch2,0.8932783007621765,0.0111368438228964,0.0463254153728485,0.3054298460483551
DINSINZNUWRYTA-UHFFFAOYSA-N,DINSINZNUWRYTA,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2O)CC1,geom_drugs,True,batch2,1.0,0.0878038480877876,0.1300961673259735,0.3755887746810913
DIPBIKKKLNWSEW-UHFFFAOYSA-N,DIPBIKKKLNWSEW,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccn2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,0.7935730814933777,0.0399870164692401,0.0538530424237251,0.4027973413467407
DIPRJQOYKSPXDD-UHFFFAOYSA-N,DIPRJQOYKSPXDD,O=[N+]([O-])c1ccc(N2CCN(Cc3ccncc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1264430433511734,0.1418102383613586,0.7463002800941467
DIPSEAFNDRHTHL-UHFFFAOYSA-N,DIPSEAFNDRHTHL,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCOCC3)cc21,geom_drugs,True,batch2,0.468513935804367,0.0,0.0,0.5332064032554626
DIQXSQBRJVYNJI-UHFFFAOYSA-N,DIQXSQBRJVYNJI,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1,geom_drugs,True,batch2,0.9711086750030518,0.0369786024093627,0.040014412254095,0.3861254751682281
DISFOFHRXVIELB-UHFFFAOYSA-N,DISFOFHRXVIELB,COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1O,geom_drugs,True,batch2,1.0,0.0,0.0,0.4030203819274902
DIXHZOQDZWHDET-UHFFFAOYSA-N,DIXHZOQDZWHDET,Cc1ccc(C2=NNC(C(O)C(O)C(O)C(O)CO)S2)cc1,geom_drugs,True,batch2,0.9670400023460388,0.0,0.0,0.1438587009906768
DJBARJXKFZWMOY-UHFFFAOYSA-N,DJBARJXKFZWMOY,C=CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,1.0,0.006862764712423,0.0119945891201496,0.6392606496810913
DJDMRVXDWZOFSB-UHFFFAOYSA-N,DJDMRVXDWZOFSB,O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.291964441537857
DJDQRHHPFUJFGF-UHFFFAOYSA-N,DJDQRHHPFUJFGF,CCOc1ccc(NC(=O)CCN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8783302307128906
DJDVPDRDTFFCDM-UHFFFAOYSA-N,DJDVPDRDTFFCDM,O=C(CN1CCOc2ccccc21)NCc1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2206858694553375
DJEWTHPWHALYFT-UHFFFAOYSA-N,DJEWTHPWHALYFT,CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,geom_drugs,True,batch2,0.6719930768013,0.1418386548757553,0.1418413966894149,0.4009680449962616
DJFHXCQDOPXQJX-UHFFFAOYSA-N,DJFHXCQDOPXQJX,Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN(C)C)CC2,geom_drugs,True,batch2,0.6460495591163635,0.0066422568634152,0.0760691240429878,0.4238863587379455
DJKJVWJQAVGLHJ-YPMHNXCESA-N,DJKJVWJQAVGLHJ,Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1,geom_drugs,True,batch2,1.0,0.0001457832549931,0.1078060865402221,0.6559309363365173
DJQPANGAHQCECF-UHFFFAOYSA-N,DJQPANGAHQCECF,CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(C#N)s1,geom_drugs,True,batch2,1.0,0.030289364978671,0.0506785325706005,0.5192286372184753
DJQQMCZKZUCDHE-UHFFFAOYSA-N,DJQQMCZKZUCDHE,COc1ccc(OC)c(NC(=S)NCCN2CCOCC2)c1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.0
DJTPXVULNONQRD-UHFFFAOYSA-N,DJTPXVULNONQRD,N/C(=N/O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1,geom_drugs,True,batch2,0.8495286703109741,0.0006137873861007,0.1283089369535446,0.0316965654492378
DJTSRFHJMSSTSS-UHFFFAOYSA-O,DJTSRFHJMSSTSS,OC(COc1c(F)cc(Br)cc1F)C[NH+]1CCc2ccccc2C1,geom_drugs,True,batch2,1.0,0.1096068024635315,0.1221521869301796,0.5136765837669373
DJUFVMOZLWPIIP-UHFFFAOYSA-N,DJUFVMOZLWPIIP,Cc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1C,geom_drugs,True,batch2,1.0,0.0235913023352623,0.0469130873680114,0.6191267371177673
DJUHCNIOYKAEKS-UHFFFAOYSA-N,DJUHCNIOYKAEKS,O=C1C2CCCN2C(c2ccc(Cl)cc2)N1c1ccccn1,geom_drugs,True,batch2,0.7336087822914124,0.1437836438417434,0.1449378728866577,0.7497726678848267
DJWRJDGOSLAKAG-UHFFFAOYSA-N,DJWRJDGOSLAKAG,Cc1ccccc1C(=O)NC(=S)NCC(=O)c1ccccc1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.2107841372489929
DJWSPPLIMRUHDU-LBPRGKRZSA-O,DJWSPPLIMRUHDU,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N([NH3+])CC(=O)N21,geom_drugs,True,batch2,0.86733478307724,0.0,0.0,0.1789515316486358
DJXRUZNCINQKPH-PTNGSMBKSA-N,DJXRUZNCINQKPH,COc1ccc(/C=C2\N=C(c3ccccc3)NNC2=O)cc1,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.308305561542511
DJYNISJHTBZJKX-UHFFFAOYSA-N,DJYNISJHTBZJKX,O=C(Nc1cccc(Cl)c1)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.3746110498905182
DKAXCXMOXXOTKQ-UHFFFAOYSA-N,DKAXCXMOXXOTKQ,S=C(Nc1ccccc1Oc1ccccc1)NC1CCCC1,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.262769877910614
DKCSDHNRKBEQHY-UHFFFAOYSA-N,DKCSDHNRKBEQHY,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(C)s2)C1,geom_drugs,True,batch2,0.8754721879959106,0.0918191969394683,0.1045989394187927,0.5054910778999329
DKCVZWQRTVXRGB-UHFFFAOYSA-N,DKCVZWQRTVXRGB,CCN(CC)c1nc(C)c(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)s1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.517626941204071
DKFDCHYVRSKAQJ-UHFFFAOYSA-N,DKFDCHYVRSKAQJ,Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.4772689640522003
DKFMYTUWVPWBLF-UHFFFAOYSA-N,DKFMYTUWVPWBLF,O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
DKJCDZLSNIOTLE-UHFFFAOYSA-N,DKJCDZLSNIOTLE,COc1ccccc1CNC(=O)CN(C)Cc1ccc(SC)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1402311325073242
DKKXIGYOCFLWSS-UHFFFAOYSA-N,DKKXIGYOCFLWSS,CCCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,1.0,0.0178525876253843,0.0530653893947601,0.1902084499597549
DKLSLEXXMKHUHL-UHFFFAOYSA-N,DKLSLEXXMKHUHL,C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2OC)n1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.2378116250038147
DKMHMWBVBCASKE-UHFFFAOYSA-O,DKMHMWBVBCASKE,COc1cccc(C[NH+]2CCC(C(=O)N3CCC(C)CC3)CC2)c1,geom_drugs,True,batch2,1.0,0.1028971821069717,0.1300836652517318,0.4305196702480316
DKODWWWXNVZULB-UONOGXRCSA-N,DKODWWWXNVZULB,N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccsc2)[C@H]2COCC=C12,geom_drugs,True,batch2,0.3728773891925812,0.0,0.0,0.1547708362340927
DKRCUFUCLBTBDH-UHFFFAOYSA-N,DKRCUFUCLBTBDH,O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(Br)cc1,geom_drugs,True,batch2,0.9751774072647096,0.0167386326938867,0.0990467742085456,0.0
DKTLINJHZYTANH-UHFFFAOYSA-N,DKTLINJHZYTANH,CC(C)CN1CCN(Cc2cccc3cccnc23)CC1CCO,geom_drugs,True,batch2,1.0,0.050606794655323,0.121484600007534,0.1359397172927856
DKUBBFRXGFQXFP-UHFFFAOYSA-N,DKUBBFRXGFQXFP,COc1ccc(CN(C)CC(=O)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,1.0,0.1137194111943245,0.1191407814621925,0.5044919848442078
DKUXDICLAGEQET-UHFFFAOYSA-N,DKUXDICLAGEQET,Cc1cc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])cc1C,geom_drugs,True,batch2,0.3469339311122894,0.0,0.0,0.0
DKWIBALOEWHKTG-UHFFFAOYSA-O,DKWIBALOEWHKTG,OCC[NH+](CCO)CC(O)Cn1c2ccccc2c2ccccc21,geom_drugs,True,batch2,0.8795408606529236,0.1026550456881523,0.1291639804840088,0.1270002126693725
DKXWGEJLERNXJL-UHFFFAOYSA-N,DKXWGEJLERNXJL,CCCC1=C(C(=O)OCC)C(c2ccco2)C(C#N)=C(N)O1,geom_drugs,True,batch2,0.5422756671905518,0.0246166680008173,0.0474740304052829,0.6610920429229736
DKYAQMJDJVNJCH-UHFFFAOYSA-O,DKYAQMJDJVNJCH,CCC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Cl)nn2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.340911716222763
DKYPMUVYJDVIAD-UHFFFAOYSA-N,DKYPMUVYJDVIAD,O=c1c2cc(F)ccc2[nH]c(=S)n1CCCN1CCOCC1,geom_drugs,True,batch2,1.0,0.1000311896204948,0.1312176585197448,0.8503167629241943
DKYQNXVTHXTNJP-UHFFFAOYSA-N,DKYQNXVTHXTNJP,Cc1ccccc1C(=O)NC(=S)N(C)CCc1ccccn1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.2925328612327575
DKYWNOCPDXGMIP-UHFFFAOYSA-N,DKYWNOCPDXGMIP,NS(=O)(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.0
DLAVOLMRESVKFN-UHFFFAOYSA-N,DLAVOLMRESVKFN,CCc1cccc(C)c1NC(=S)N1CCCCC1c1cccnc1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.3329587578773498
DLETVWZIMQKSRP-UHFFFAOYSA-N,DLETVWZIMQKSRP,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0027649973053485,0.1325400173664093,0.0
DLHANEPQCKBCFI-UHFFFAOYSA-N,DLHANEPQCKBCFI,O=C(CCC1CCN(Cc2ccccc2Cl)CC1)NC1CC1,geom_drugs,True,batch2,1.0,0.0681372061371803,0.1366033852100372,0.0
DLIMQMFEKLIBNI-UHFFFAOYSA-O,DLIMQMFEKLIBNI,CCN(CC)CC[NH+]1CCn2c3c(c4cc(C)ccc42)CCCC31,geom_drugs,True,batch2,1.0,0.1057176068425178,0.1074604839086532,0.6070914268493652
DLJABJIMQXRAGE-UHFFFAOYSA-N,DLJABJIMQXRAGE,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1Br,geom_drugs,True,batch2,0.8487329483032227,0.0,0.0,0.3110679388046264
DLKPJVHDHSJTNE-UHFFFAOYSA-N,DLKPJVHDHSJTNE,COCCCN(C(=S)Nc1cccc(Cl)c1)C(C)c1ccncc1,geom_drugs,True,batch2,0.927359104156494,0.0,0.0,0.475929856300354
DLKWQLBJRDEHDN-UHFFFAOYSA-N,DLKWQLBJRDEHDN,CC(=O)Nc1ccc(NC(=O)CN2CCCC(C)C2)c(Cl)c1,geom_drugs,True,batch2,0.85518878698349,0.0662233904004097,0.0908814072608947,0.5624719858169556
DLKYYKCXGYDUHW-UHFFFAOYSA-N,DLKYYKCXGYDUHW,CCc1nnc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)s1,geom_drugs,True,batch2,1.0,0.0937244892120361,0.1257940530776977,0.4234358370304107
DLNNPIBRKXGQJO-UHFFFAOYSA-N,DLNNPIBRKXGQJO,Cc1ccccc1CCNC(=O)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4333130717277527
DLNVOOZGDOEQHZ-CAPFRKAQSA-N,DLNVOOZGDOEQHZ,CC(=O)/C(=N\Nc1cccc(C)c1)C(=S)Nc1ccccc1,geom_drugs,True,batch2,0.6979365348815918,0.0,0.0,0.0
DLQKITNVXLVJOA-UHFFFAOYSA-O,DLQKITNVXLVJOA,Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CC[NH+](C)CC2)c1C,geom_drugs,True,batch2,0.9792460799217224,0.0388154834508895,0.1328884959220886,0.8328059911727905
DLSBUQPZQQUCMO-UHFFFAOYSA-O,DLSBUQPZQQUCMO,O=C(C[NH2+]Cc1ccccc1)NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch2,1.0,0.0545338578522205,0.1461656242609024,0.4229363799095154
DLUIAEYYQAKCEL-UHFFFAOYSA-N,DLUIAEYYQAKCEL,COc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.3074258863925934
DLUSHUOUCXORQQ-UHFFFAOYSA-N,DLUSHUOUCXORQQ,CCOc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2200731635093689
FMFVWJWZRXZWQT-UHFFFAOYSA-N,FMFVWJWZRXZWQT,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.4513162076473236
FMLAYTGETSAEDD-UHFFFAOYSA-N,FMLAYTGETSAEDD,CC(C)(CSc1nncn1N)NS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8156634569168091
FMLUAKSJMUPACD-XYOKQWHBSA-N,FMLUAKSJMUPACD,O=C1NC(=S)N/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.7457547783851624,0.0013639909448102,0.1080165952444076,0.3486588895320892
FMLZAWVULLUWJZ-UHFFFAOYSA-N,FMLZAWVULLUWJZ,COCc1cc(=O)[nH]c(/N=C(\N)Nc2c(F)cccc2F)n1,geom_drugs,True,batch2,0.6719930768013,0.0,0.0,0.1959664970636367
FMNDGZLUOKVKKK-UHFFFAOYSA-O,FMNDGZLUOKVKKK,CCOC(=O)C([NH3+])CSC1CC(=O)N(c2ccc(OC)cc2)C1=O,geom_drugs,True,batch2,1.0,0.0005668120575137,0.0449289120733737,0.1206482499837875
FMNNHWMRDFJLSD-UHFFFAOYSA-N,FMNNHWMRDFJLSD,O=C(c1ccccc1)N1CCN(CC#CC2(O)CCCCC2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1700194329023361
FMNRIZRBSYZAJO-UHFFFAOYSA-N,FMNRIZRBSYZAJO,CCOC(=O)c1cnc(SCC(=O)Nc2nc(C)c(C)s2)nc1N,geom_drugs,True,batch2,0.6679243445396423,0.0400082729756832,0.0471789427101612,0.7532111406326294
FMOLFXQEBYPNDX-UHFFFAOYSA-N,FMOLFXQEBYPNDX,Cc1cc(C)c2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1,geom_drugs,True,batch2,1.0,0.1540062576532364,0.172852337360382,0.5552328824996948
FMQLZMBQLMHZLP-UHFFFAOYSA-N,FMQLZMBQLMHZLP,COc1ccc(OC)c(N/C(N)=N/c2nc(C)cc(C)n2)c1,geom_drugs,True,batch2,0.6979365348815918,0.0,0.0,0.0
FMQMNOCXDFKACZ-UHFFFAOYSA-N,FMQMNOCXDFKACZ,Cc1cc(O)c(CN2CCN(c3ccccc3)CC2)cc1C,geom_drugs,True,batch2,1.0,0.1335738450288772,0.1400497555732727,0.3060847222805023
FMSVNJWEDDJFCV-WBMJQRKESA-N,FMSVNJWEDDJFCV,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccco1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3417974412441253
FMYWSDMFFLZXRQ-LDADJPATSA-N,FMYWSDMFFLZXRQ,COc1cc(N/C=C(\C(C)=O)c2ccccc2)cc(OC)c1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.0860801115632057
FNBPTAPLLAZPCA-UHFFFAOYSA-N,FNBPTAPLLAZPCA,CCCCN(C)C(=S)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2424578219652176
FNDDDNOJWPQCBZ-ZDUSSCGKSA-N,FNDDDNOJWPQCBZ,CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,geom_drugs,True,batch2,1.0,0.0395811535418033,0.0461332723498344,0.6163130402565002
FNEJQEBATASNNC-UTVFFRKMSA-N,FNEJQEBATASNNC,N=C1/C(=C\c2coc3ccc(O)cc3c2=O)C(=O)N=C2SC=CN12,geom_drugs,True,batch2,1.0,0.0,0.0,0.6931552290916443
FNHBKSGFXNXDLJ-UHFFFAOYSA-N,FNHBKSGFXNXDLJ,Oc1ccccc1CN1CCCC(N2CCc3ccccc3C2)C1,geom_drugs,True,batch2,1.0,0.0455606617033481,0.1400098204612732,0.3385873436927795
FNICAFNVQCPFDE-UHFFFAOYSA-N,FNICAFNVQCPFDE,CC(C)c1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.4782977402210235
FNJSNHDAJOXDGA-UHFFFAOYSA-N,FNJSNHDAJOXDGA,OCCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1,geom_drugs,True,batch2,0.9014156460762024,0.0,0.0,0.7481378316879272
FNKHNBXJOKKZGR-UHFFFAOYSA-N,FNKHNBXJOKKZGR,COc1ccc(CN2CCC(Cc3ccccc3)CC2)c(C)c1C,geom_drugs,True,batch2,1.0,0.1148449778556823,0.1255152076482772,0.7421721816062927
FNLMDTDEIGYCKU-UHFFFAOYSA-N,FNLMDTDEIGYCKU,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.520400881767273,0.0,0.0,0.3724848330020904
FNMLNEMTPXXWQJ-UHFFFAOYSA-N,FNMLNEMTPXXWQJ,CN(C)CCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1,geom_drugs,True,batch2,0.9751774072647096,0.1222442314028739,0.1392637938261032,0.681520938873291
FNMWNPWNORJRBW-UHFFFAOYSA-N,FNMWNPWNORJRBW,O=C(NNc1nccc(C(F)(F)F)n1)Nc1cccc(Cl)c1,geom_drugs,True,batch2,0.8892095685005188,0.0252904016524553,0.0273720435798168,0.8605844974517822
FNPLGUOFZNEWCZ-UHFFFAOYSA-N,FNPLGUOFZNEWCZ,CCCN(CCC)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7510175704956055
FNPUYOVZKMKXSP-UHFFFAOYSA-N,FNPUYOVZKMKXSP,Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O,geom_drugs,True,batch2,0.9929835200309752,0.035262893885374,0.0844487845897674,0.0
FNRZBOJFRDVEOG-PXNMLYILSA-N,FNRZBOJFRDVEOG,CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)O)c1csc(N)n1,geom_drugs,True,batch2,0.9970521926879884,0.0229986831545829,0.0464740470051765,0.0
FNVWMJUDHJWJJQ-UHFFFAOYSA-N,FNVWMJUDHJWJJQ,CN(Cc1cn(C)nc1-c1cccc(Cl)c1)C1CCOCC1,geom_drugs,True,batch2,0.8333140015602112,0.0016885875957086,0.0961336195468902,0.2338961958885193
FNWHIVKHHPRKDH-UHFFFAOYSA-N,FNWHIVKHHPRKDH,CCCCNC(NCCCC)=C(S(=O)(=O)CC)S(=O)(=O)CC,geom_drugs,True,batch2,0.7020052075386047,0.0,0.0,0.5219681859016418
FNWQADSOYBNCTI-UHFFFAOYSA-N,FNWQADSOYBNCTI,Nc1nc(NCc2ccco2)nc(N2CCCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.026110066100955,0.0527170412242412,0.0
FNWVYHYOJUGYRN-UHFFFAOYSA-N,FNWVYHYOJUGYRN,CCC(C)NC(=O)C1CCCN(c2nc(C)cc(OC)n2)C1,geom_drugs,True,batch2,0.9751774072647096,0.0,0.0,0.7678397297859192
FNXHVYLDAVUDRW-UHFFFAOYSA-N,FNXHVYLDAVUDRW,O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(O)cc1O,geom_drugs,True,batch2,1.0,0.0,0.0,0.4818460047245025
FNZSXLBRCNKAPY-UHFFFAOYSA-N,FNZSXLBRCNKAPY,CNC(=S)N(CCCn1ccnc1)Cc1c(F)cccc1Cl,geom_drugs,True,batch2,0.7498234510421753,0.1038762927055358,0.1927990466356277,0.9095189571380616
FODPYHULBQFFFJ-WDYCEAGBSA-N,FODPYHULBQFFFJ,CCC[C@H](CN[C@@H](CNC)[C@H](C)O)NCCc1ccc(OC)cc1,geom_drugs,True,batch2,1.0,0.0083119617775082,0.1104393228888511,0.0
FOGHUQXOINFYBB-UHFFFAOYSA-N,FOGHUQXOINFYBB,CCn1ncc(NC(=S)NCCc2ccccc2)c1C(N)=O,geom_drugs,True,batch2,0.6719930768013,0.0,0.0,0.1420606076717376
FOICDFLCFWTYPY-UHFFFAOYSA-O,FOICDFLCFWTYPY,Cc1ccc(Cl)cc1N1CC[NH+](CC(O)COC(C)C)CC1,geom_drugs,True,batch2,1.0,0.0268966816365718,0.1170988455414772,0.0
FOLAJRNPXSXJSK-RQZCQDPDSA-N,FOLAJRNPXSXJSK,CC/C(=N\NC(=O)Nc1nonc1N)c1ccc(OC)c(OC)c1,geom_drugs,True,batch2,1.0,0.0005805864930152,0.0325011387467384,0.2844357490539551
FOMQQZFCNFLKIW-UHFFFAOYSA-N,FOMQQZFCNFLKIW,Cc1cccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c1C,geom_drugs,True,batch2,0.9711086750030518,0.0348036661744117,0.1295425295829773,0.7258093357086182
FOPAARCVOOUFKZ-UHFFFAOYSA-N,FOPAARCVOOUFKZ,COc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.0
FOPVQBVOYPXPLU-UHFFFAOYSA-N,FOPVQBVOYPXPLU,CN(CCc1nc2ccc(Cl)cc2[nH]1)Cc1nc(CC2CC2)no1,geom_drugs,True,batch2,0.9751774072647096,0.0983817055821418,0.1288830190896988,0.624291718006134
FORFCNAFUWTYPN-HYARGMPZSA-O,FORFCNAFUWTYPN,C[NH+]1CCN(/N=C/c2c3ccccc3c(Cl)c3ccccc23)CC1,geom_drugs,True,batch2,0.927359104156494,0.1049255058169364,0.1415177136659622,0.5424840450286865
FORQKQOWBXTKAS-UHFFFAOYSA-N,FORQKQOWBXTKAS,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2C1CC1,geom_drugs,True,batch2,1.0,0.0531785599887371,0.1218964159488678,0.1764010936021804
FOSBDBKWQJNOPG-UHFFFAOYSA-N,FOSBDBKWQJNOPG,CCN(C(=O)CSc1nc(N)cc(N)n1)C1CCS(=O)(=O)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
FOSILCCZOQUSSZ-XDHOZWIPSA-N,FOSILCCZOQUSSZ,Cc1cccc(NC(=S)N/N=C/C(C)c2ccccc2)c1C,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.0
FOWFSMMJTRKOJL-UHFFFAOYSA-N,FOWFSMMJTRKOJL,Nc1c(NCCCN2CCOCC2)c2ccccc2oc1=O,geom_drugs,True,batch2,1.0,0.0284359119832515,0.0734009146690368,0.0
FOWSNFKJHDEAHG-UHFFFAOYSA-N,FOWSNFKJHDEAHG,Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1Cl,geom_drugs,True,batch2,1.0,0.003523901104927,0.1539555490016937,0.0
FOYOIWNKPGCFIE-UHFFFAOYSA-N,FOYOIWNKPGCFIE,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCC3)ccc21,geom_drugs,True,batch2,1.0,0.0107993353158235,0.1337615698575973,0.2511838376522064
FPDMRJZACKFKTP-UHFFFAOYSA-N,FPDMRJZACKFKTP,COc1ccc(CCN=C(N)NS(=O)(=O)c2cccs2)cc1OC,geom_drugs,True,batch2,0.5722878575325012,0.0,0.0,0.0
FPDMXLIDOJCXGJ-PXLXIMEGSA-N,FPDMXLIDOJCXGJ,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3893553912639618
FPDWKSDUHWWBCL-UHFFFAOYSA-O,FPDWKSDUHWWBCL,Cc1ccccc1C(O)(Cc1ccccc1)C1C[NH+]2CCC1CC2,geom_drugs,True,batch2,1.0,0.0489767789840698,0.1509120166301727,0.8420141935348511
FPEJLRXAFSOLOG-QHHAFSJGSA-N,FPEJLRXAFSOLOG,CNc1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.4827955663204193
FPIKUQZNKFCULG-UHFFFAOYSA-N,FPIKUQZNKFCULG,CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1,geom_drugs,True,batch2,0.8211530447006226,0.0,0.0,0.7794457674026489
FPOJNXYBFPHMSF-XSFVSMFZSA-N,FPOJNXYBFPHMSF,Clc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,0.9751774072647096,0.0309435166418552,0.1388431042432785,0.0
FPQIRLAHUWZINC-UHFFFAOYSA-N,FPQIRLAHUWZINC,CN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CCCC2=O,geom_drugs,True,batch2,0.7445386648178101,0.0,0.0,0.4936170876026153
FPQMWKLIZGKXSQ-UHFFFAOYSA-N,FPQMWKLIZGKXSQ,CCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.3250375092029571
FPSAUIPGRMZFIX-KRWDZBQOSA-N,FPSAUIPGRMZFIX,CC(C)C[C@@H](CO)N1CCN(Cc2ccccc2)CCC1=O,geom_drugs,True,batch2,1.0,0.1156657487154007,0.1193119436502456,0.6219629645347595
FPTNOAVHYADGRJ-UHFFFAOYSA-N,FPTNOAVHYADGRJ,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccnc1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.2560643553733825
FPTUCFRNRGCGOG-UHFFFAOYSA-O,FPTUCFRNRGCGOG,O=C(C[NH+]1CCOCC1)Nc1c2c(nc3c1CCC3)CCC2,geom_drugs,True,batch2,1.0,0.0001006173770292,0.1902361959218979,0.0449491664767265
FPUQPGSEJRDRMP-XYOKQWHBSA-N,FPUQPGSEJRDRMP,CNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-],geom_drugs,True,batch2,0.9151530861854552,0.0,0.0,0.3529289662837982
FPVBGMRDDZLHFB-UHFFFAOYSA-N,FPVBGMRDDZLHFB,Cn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.8165808320045471
FPVUQGJENNYUHU-UHFFFAOYSA-N,FPVUQGJENNYUHU,CCCCn1c(O)c(C(C)=NCCCN(CC)CC)c(=O)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0434398129582405,0.0782319903373718,0.4063006937503814
FPWCSKYRBFILLH-UHFFFAOYSA-N,FPWCSKYRBFILLH,Nc1nc(CN2CCCCCC2)nc(Nc2ccccc2)n1,geom_drugs,True,batch2,0.7198113203048706,0.0041905622929334,0.1263700574636459,0.0
FPWGGTZNLQQSQH-UHFFFAOYSA-N,FPWGGTZNLQQSQH,CCOC(=O)c1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1,geom_drugs,True,batch2,0.8973469734191895,0.0220147259533405,0.0472825914621353,0.569707989692688
FQDOFDZMBRWBRP-UHFFFAOYSA-N,FQDOFDZMBRWBRP,O=C1CCCc2nc(N3CCN(Cc4ccccc4)CC3)ncc21,geom_drugs,True,batch2,1.0,0.1081303432583808,0.1403867900371551,0.36158487200737
FQHOEIMAVGDPET-UHFFFAOYSA-N,FQHOEIMAVGDPET,CCOC(=O)N1CCN(CC(=O)c2ccc(O)cc2O)CC1,geom_drugs,True,batch2,1.0,0.0078957909718155,0.0458141714334487,0.2095798850059509
FQIDYNXWMIMEMA-XMHGGMMESA-N,FQIDYNXWMIMEMA,COc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])cc1,geom_drugs,True,batch2,0.9151530861854552,0.0,0.0,0.4447408616542816
FQJSUNDICFQRTC-UHFFFAOYSA-N,FQJSUNDICFQRTC,Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0576424971222877,0.1265366822481155,0.0
FQMHTZXPVLIGAN-UHFFFAOYSA-N,FQMHTZXPVLIGAN,Fc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.1914788782596588
FQMOJCYACXVCKC-UHFFFAOYSA-N,FQMOJCYACXVCKC,COc1ccccc1Nc1nc(NCC(C)C)nc(N)c1[N+](=O)[O-],geom_drugs,True,batch2,0.9929835200309752,0.0423434413969516,0.0426813252270221,0.5550318360328674
FQNONIJFFAEDNK-UHFFFAOYSA-N,FQNONIJFFAEDNK,O=C(C[N+]12CCC(CC1)C(CO)C2)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.661626935005188
FQOZTQPYGDCDIK-UHFFFAOYSA-N,FQOZTQPYGDCDIK,Cn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1,geom_drugs,True,batch2,0.8973469734191895,0.1316356062889099,0.1325019150972366,0.9298585057258606
FQQSWJTVOBOWCS-UHFFFAOYSA-N,FQQSWJTVOBOWCS,C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OCC,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.3747925162315368
FQSSLTJMEOYBMA-UHFFFAOYSA-N,FQSSLTJMEOYBMA,COc1cc(OC)c2c(c1)S(=O)(=O)C(c1ccccc1)=C2N,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.2263107299804687
FQUYYBAWMSLRFZ-RQZCQDPDSA-N,FQUYYBAWMSLRFZ,COC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C,geom_drugs,True,batch2,0.8454599976539612,2.327144284208771e-05,0.0458905920386314,0.1227485686540603
FQWMFLSBHOZDAB-UHFFFAOYSA-N,FQWMFLSBHOZDAB,CC(C)=CCN1CCNC(=O)C1CC(=O)NCc1nc(C)c(C)s1,geom_drugs,True,batch2,0.86733478307724,0.0371836274862289,0.1393432170152664,0.3584031462669372
FQWYZLYUAHEXFV-NFOMZHRRSA-N,FQWYZLYUAHEXFV,CC(C)OCC(O)CN1CC2C[C@@H](C1)Cn1c2cccc1=O,geom_drugs,True,batch2,0.8795408606529236,0.0135889602825045,0.1311893910169601,0.2667906284332275
FQYREURHZKTELY-UHFFFAOYSA-O,FQYREURHZKTELY,CN(C)S(=O)(=O)c1cccc(NC(=O)C[NH2+]Cc2ccccn2)c1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.1405503153800964
FRAJUEUFFIWCSY-UHFFFAOYSA-N,FRAJUEUFFIWCSY,O=C(CC1NCCNC1=O)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.060285560786724,0.1498719006776809,0.2011265009641647
FRAVPKGKOUNVSD-UHFFFAOYSA-N,FRAVPKGKOUNVSD,CC(C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCCC1,geom_drugs,True,batch2,1.0,0.1157191693782806,0.138714462518692,0.8674209713935852
FRBBRTZSUHKCCB-UHFFFAOYSA-N,FRBBRTZSUHKCCB,CN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,geom_drugs,True,batch2,1.0,0.1214293390512466,0.1390523612499237,0.6945566534996033
FRDKJMCFDIEXLF-UHFFFAOYSA-N,FRDKJMCFDIEXLF,NC(=O)C1CCN(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3272776901721954
FREFSOFNVOFSET-PKNBQFBNSA-N,FREFSOFNVOFSET,C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C(=O)O)cc1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
FRFFHGBERKKNNH-UHFFFAOYSA-N,FRFFHGBERKKNNH,CCCCNC(=S)N1CCn2cccc2C1c1ccccc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.2412719130516052
FRGFCZYAPCUCGG-UHFFFAOYSA-O,FRGFCZYAPCUCGG,CC(C)(C)NC(=O)COc1ccc(C[NH2+]Cc2ccccn2)cc1,geom_drugs,True,batch2,0.94516521692276,0.1241364106535911,0.15230193734169,0.937498152256012
FRIIXXSFULMALB-UHFFFAOYSA-N,FRIIXXSFULMALB,O=S(=O)(CC(CN1CCCCC1)N1CCCCC1)c1ccccc1,geom_drugs,True,batch2,0.9792460799217224,0.0094755440950393,0.0981982201337814,0.0995530039072036
FRJNADGQNLMKMU-UHFFFAOYSA-N,FRJNADGQNLMKMU,Cc1ccccc1C(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.2928555309772491
FRPCKTMDUPTDTP-UHFFFAOYSA-N,FRPCKTMDUPTDTP,OC1(c2ccc(Br)cc2)CN(c2ccccc2)C2=[N+]1CCS2,geom_drugs,True,batch2,0.8746764659881592,0.0023750262334942,0.0616935119032859,0.0609925389289855
FRQYGZGFTQKREU-VIZOYTHASA-O,FRQYGZGFTQKREU,COc1ccc(/C=N/Nc2nnc(C)n2[NH3+])cc1OC(C)=O,geom_drugs,True,batch2,0.7198113203048706,0.0283918157219886,0.0425430424511432,0.6653534173965454
FRRADMUJMLHDED-UHFFFAOYSA-N,FRRADMUJMLHDED,C=CCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,geom_drugs,True,batch2,0.9711086750030518,0.0191487278789281,0.1079221218824386,0.0
FRRWUUVFTQGBDJ-UHFFFAOYSA-N,FRRWUUVFTQGBDJ,Cc1cc(Cl)ccc1NC(=S)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0667784810066223,0.1346113979816436,0.0
FRUFJKKPSRHSHX-UHFFFAOYSA-N,FRUFJKKPSRHSHX,O=C(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(O)cc1O,geom_drugs,True,batch2,1.0,0.0,0.0,0.5329535007476807
FRUXRPWKBWGSKB-UHFFFAOYSA-N,FRUXRPWKBWGSKB,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
FRYZFXTXCUFHBO-UHFFFAOYSA-N,FRYZFXTXCUFHBO,COc1cc(OC)cc(C(=O)NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.2067623436450958
FSAFRCNYUVBZLK-UHFFFAOYSA-N,FSAFRCNYUVBZLK,CCc1cc(C(=O)OC)c(NC(=O)CC2NCCNC2=O)s1,geom_drugs,True,batch2,0.6719930768013,0.0070585156790912,0.1095780059695243,0.0
FSHQFBZJQKUFSY-UHFFFAOYSA-N,FSHQFBZJQKUFSY,O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCOCC2)[nH]1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.3728349208831787
FSNRQCJVVLNRHY-UHFFFAOYSA-O,FSNRQCJVVLNRHY,O=C(C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1,geom_drugs,True,batch2,1.0,0.1318525671958923,0.1379663795232772,0.3646744787693023
FSRBVJHOSUMFQA-UHFFFAOYSA-O,FSRBVJHOSUMFQA,Cc1cccc(C[NH+]2CCCC(C(=O)N3CCCCC3)C2)c1,geom_drugs,True,batch2,1.0,0.0160517655313015,0.1361400038003921,0.0734268575906753
FSRZQVBKGFMZNG-UHFFFAOYSA-N,FSRZQVBKGFMZNG,S=C(NC1CC2CCC1C2)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.3045093715190887
FSSMNMJYMDGYBK-UHFFFAOYSA-N,FSSMNMJYMDGYBK,CCCCNc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.177801102399826
FSTWYAXJPYDRBV-UHFFFAOYSA-N,FSTWYAXJPYDRBV,Cc1ccc2c(=O)c(CN3CCCCCC3)c(C)[nH]c2c1C,geom_drugs,True,batch2,1.0,0.0164127629250288,0.038274310529232,0.0
FSVMCDLIEBONRV-GOSISDBHSA-N,FSVMCDLIEBONRV,CC(C)(C)CN1CCNC[C@H]1Cc1cccc2ccccc12,geom_drugs,True,batch2,1.0,0.0010755063267424,0.1425391286611557,0.0
FSXSHPXIVMFPOJ-UHFFFAOYSA-O,FSXSHPXIVMFPOJ,COc1cccc(C[NH+]2CCN(C(=O)c3ccco3)CC2)c1,geom_drugs,True,batch2,1.0,0.1208491548895835,0.1360131502151489,0.5240190029144287
FSZYTUWZCVMYGD-UHFFFAOYSA-N,FSZYTUWZCVMYGD,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1CCc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
FTECPQPNOZGHIP-UHFFFAOYSA-N,FTECPQPNOZGHIP,COCC1CCCN(Cc2cn[nH]c2-c2cc3ccccc3o2)C1,geom_drugs,True,batch2,0.9192217588424684,0.0027438083197921,0.125535175204277,0.0
FTFQJIHTGAJLTO-UHFFFAOYSA-N,FTFQJIHTGAJLTO,CC1CCN(Cc2c(C(=O)O)nnn2-c2nonc2N)CC1,geom_drugs,True,batch2,0.4206956624984741,0.0087564634159207,0.1320624500513076,0.0137042244896292
FTNDDDBPZLMNHS-UHFFFAOYSA-N,FTNDDDBPZLMNHS,Cc1cccc(NC(=S)NNC(=S)NCc2ccccc2)c1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
FTOJRUCGDZBCQV-UHFFFAOYSA-N,FTOJRUCGDZBCQV,c1cncc(C(c2nnnn2C2CCCC2)N2CCCC2)c1,geom_drugs,True,batch2,0.949233889579773,0.0400452353060245,0.1435366868972778,0.1490257978439331
FTSWBFLFFYJFSB-UHFFFAOYSA-O,FTSWBFLFFYJFSB,CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N1CC[NH+](C)CC1,geom_drugs,True,batch2,0.9905663132667542,0.0320408307015895,0.0829315856099128,0.6588127017021179
FTTZVUUWVKTDRK-UHFFFAOYSA-O,FTTZVUUWVKTDRK,O=C(C1CCC[NH+](Cc2ccc(F)cc2)C1)N1CCCCC1,geom_drugs,True,batch2,1.0,0.133106842637062,0.1347641050815582,0.5729349255561829
FTVQIRKWWNOSJN-UHFFFAOYSA-N,FTVQIRKWWNOSJN,O=C(NC1C2CCCC1CN(C1CC1)C2)c1ccc(Cl)cc1,geom_drugs,True,batch2,1.0,0.0664320066571235,0.0679186135530471,0.6019524931907654
FTWGCUYRUQHUKP-UHFFFAOYSA-N,FTWGCUYRUQHUKP,CCOC(=O)N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1,geom_drugs,True,batch2,1.0,0.0029292644467204,0.0433967784047126,0.1662930399179458
FTXHIWXQEQZCKC-UHFFFAOYSA-N,FTXHIWXQEQZCKC,COc1ccc(CN2CCN(c3ccccc3F)CC2)c(OC)c1,geom_drugs,True,batch2,1.0,0.1144534721970558,0.1154209300875663,0.6367194056510925
FUIHHMORQOEWCP-UHFFFAOYSA-N,FUIHHMORQOEWCP,CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3564050495624542
FULAEIXJHHYJQB-KNTRCKAVSA-N,FULAEIXJHHYJQB,C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccco1,geom_drugs,True,batch2,1.0,0.0740668848156929,0.1429605931043625,0.3462736904621124
FUPIXWKXEKNCSC-UHFFFAOYSA-N,FUPIXWKXEKNCSC,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,geom_drugs,True,batch2,0.8454599976539612,0.0249866358935832,0.047136440873146,0.6251913905143738
FUUDJZSCPFEYRE-UHFFFAOYSA-N,FUUDJZSCPFEYRE,CCOC(=O)C(NC(=O)CC(C)C)(Nc1cc(C)on1)C(F)(F)F,geom_drugs,True,batch2,0.5463443398475647,0.0152286663651466,0.0262790136039257,0.4018850922584533
FUWFPSBMQILPQH-HNNXBMFYSA-N,FUWFPSBMQILPQH,COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NN)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0353500768542289,0.043239988386631,0.3971947133541107
FUWJLLMBPIVROU-SFHVURJKSA-N,FUWJLLMBPIVROU,CC(C)C[C@H]1CN=C(N(C)C)N1CCCCc1ccccc1,geom_drugs,True,batch2,1.0,0.0400482229888439,0.0400903783738613,0.5075017213821411
FVABUMKGVYCADC-UHFFFAOYSA-N,FVABUMKGVYCADC,NC(=O)C1CCN(C(=O)CN2CCCc3ccccc32)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
FVFRURDAEAIGGF-UHFFFAOYSA-N,FVFRURDAEAIGGF,Oc1ccc(C=Nc2ccc(N3CCOCC3)cc2)c(O)c1,geom_drugs,True,batch2,1.0,0.1111051589250564,0.1216735690832138,0.7372691631317139
FVFVMOHRRPOOMK-UHFFFAOYSA-N,FVFVMOHRRPOOMK,CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)cc12,geom_drugs,True,batch2,0.9014156460762024,0.0429721474647522,0.0798548758029937,0.3231905400753021
FVGBVZPZELYCND-UHFFFAOYSA-N,FVGBVZPZELYCND,CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C,geom_drugs,True,batch2,0.8714034557342529,0.0075689209625124,0.0968067124485969,0.1344047039747238
FVLMPRHVNJXADJ-UHFFFAOYSA-N,FVLMPRHVNJXADJ,COc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4496932029724121
FVNNYBWGXRDHNG-UHFFFAOYSA-N,FVNNYBWGXRDHNG,COCc1cc(C)nc2sc(C(=O)N3CCCCC3)c(N)c12,geom_drugs,True,batch2,1.0,0.0,0.0,0.2946978807449341
FVNXUDNXRWMPSG-UHFFFAOYSA-N,FVNXUDNXRWMPSG,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1,geom_drugs,True,batch2,1.0,0.0371665991842746,0.1187965124845504,0.1920952945947647
FVXDMCLIXYBLHJ-UHFFFAOYSA-N,FVXDMCLIXYBLHJ,COc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0047478778287768,0.0876203328371048,0.0
FVXZEIOBVBIUHA-UHFFFAOYSA-O,FVXZEIOBVBIUHA,CC1CC[NH+](CCOc2ccccc2-c2ccccc2)CC1,geom_drugs,True,batch2,0.9792460799217224,0.1161580309271812,0.119552731513977,0.4610221087932586
FWBZVRDQSZPTTO-UHFFFAOYSA-N,FWBZVRDQSZPTTO,CCn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1,geom_drugs,True,batch2,0.8754721879959106,0.127228245139122,0.1294766813516616,0.5843244194984436
FWCXWRNANHZFAU-UHFFFAOYSA-N,FWCXWRNANHZFAU,CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O,geom_drugs,True,batch2,1.0,0.0589712411165237,0.1198360472917556,0.0446005053818225
FWEZGKIGXSIFTI-GZTJUZNOSA-N,FWEZGKIGXSIFTI,C=CCn1c(O)c(/C(C)=N/N2CCCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0402726680040359,0.0429122075438499,0.6231131553649902
FWMLSXBSPIIDFE-UHFFFAOYSA-N,FWMLSXBSPIIDFE,CC(C)CCSc1cc(NCCO)c([N+](=O)[O-])c2nonc12,geom_drugs,True,batch2,0.9014156460762024,0.0053920499049127,0.0533098094165325,0.3200492262840271
FWMMJXAXTDSXGW-UHFFFAOYSA-N,FWMMJXAXTDSXGW,Fc1ccc(N=C2NN=C(c3cc(F)ccc3F)CS2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.9619364738464355
FWSCBLCZMLOYER-UHFFFAOYSA-N,FWSCBLCZMLOYER,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,geom_drugs,True,batch2,0.8754721879959106,0.0,0.0,0.3382501304149627
FWSZKWIFPQBSHK-UHFFFAOYSA-N,FWSZKWIFPQBSHK,c1ccc(C(c2nnnn2C2CCCC2)N2CCCCCC2)nc1,geom_drugs,True,batch2,0.8754721879959106,0.1161512434482574,0.1169228255748748,0.7241454124450684
FWTINNJZDBUYSY-UHFFFAOYSA-N,FWTINNJZDBUYSY,COc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1,geom_drugs,True,batch2,0.7457547783851624,0.0087308268994092,0.0873319283127784,0.4157134294509887
FWUPWBJHMSKKIU-UHFFFAOYSA-N,FWUPWBJHMSKKIU,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cnc[nH]2)CC1,geom_drugs,True,batch2,0.7498234510421753,0.0,0.0,0.3273109197616577
FWZFIRRSDKNWBE-REZTVBANSA-N,FWZFIRRSDKNWBE,CCOC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(OC)c2)nc1C,geom_drugs,True,batch2,0.8154478669166565,0.0086834458634257,0.044332318007946,0.2849343717098236
FXAAXYFTTPOBPH-UHFFFAOYSA-N,FXAAXYFTTPOBPH,CN(C)c1ccc(C(CNC(=O)c2ccco2)N2CCCC2)cc1,geom_drugs,True,batch2,1.0,0.030454147607088,0.1385121941566467,0.0
FXDMDBVSJALYPJ-FBMGVBCBSA-N,FXDMDBVSJALYPJ,COc1ccc(N/N=C(/Oc2ccc([N+](=O)[O-])cc2)C(C)=O)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1828623861074447
FXEXJPWSNQIZHC-UHFFFAOYSA-N,FXEXJPWSNQIZHC,CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)s1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0825414061546325
FXHKSDYHDCSYSK-UHFFFAOYSA-N,FXHKSDYHDCSYSK,Cc1ccc(C)c(N2CCN(C(=S)NC3CCCCC3)CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4262481927871704
FXJAEQYVUIYOGT-UHFFFAOYSA-O,FXJAEQYVUIYOGT,COCC[NH2+]CCCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch2,0.6282434463500977,0.0424658060073852,0.1407309770584106,0.0
FXJLTTMMLBWKDB-UHFFFAOYSA-N,FXJLTTMMLBWKDB,Fc1ccccc1CN1CCCN(C(=S)Nc2cccc(Cl)c2)C1,geom_drugs,True,batch2,1.0,0.0608145929872989,0.1418564021587371,0.0
FXJRWTYEBRFESL-UHFFFAOYSA-N,FXJRWTYEBRFESL,O=C(c1cccnc1NCc1ccccc1)N1CCOCC1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.0
FXLMJOJNRSLCFI-UHFFFAOYSA-N,FXLMJOJNRSLCFI,CC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.297029048204422
FXMJOLASLFXALA-UHFFFAOYSA-N,FXMJOLASLFXALA,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,geom_drugs,True,batch2,1.0,0.0182238426059484,0.134568378329277,0.4060660898685455
FXPIJJAIQMWGQQ-UHFFFAOYSA-N,FXPIJJAIQMWGQQ,O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccccc1,geom_drugs,True,batch2,0.6201061010360718,0.0095001496374607,0.1191574707627296,0.0
FXQBJGLZBHSROX-UHFFFAOYSA-N,FXQBJGLZBHSROX,Cc1ccccc1NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.4025907814502716
FXQQNYZQTADODM-UHFFFAOYSA-N,FXQQNYZQTADODM,O=C(NC(=O)c1ccccc1)OCC1CCCN2CCCCC12,geom_drugs,True,batch2,1.0,0.0275235977023839,0.0740496441721916,0.0
FXQRYZNCQKECNT-UHFFFAOYSA-N,FXQRYZNCQKECNT,COc1ccc(O)c(CN2CCCC(C(=O)c3sccc3C)C2)c1,geom_drugs,True,batch2,1.0,0.1365577280521392,0.1374308168888092,0.6465956568717957
FXQSPBGOYOZCPZ-UHFFFAOYSA-N,FXQSPBGOYOZCPZ,CCC(Oc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.1114956736564636,0.1365382373332977,0.4041385650634765
FXRXVYFGNAXCPP-UHFFFAOYSA-N,FXRXVYFGNAXCPP,Cn1c(N)c(C(=O)COc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,geom_drugs,True,batch2,0.9686915278434752,0.0074698128737509,0.0419726818799972,0.5751924514770508
FXSDYUXIDOAUCM-UHFFFAOYSA-N,FXSDYUXIDOAUCM,N/C(=N\OC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.6201061010360718,0.0001659467816352,0.0449077561497688,0.0
FXSVNCBUPHSAAE-UHFFFAOYSA-N,FXSVNCBUPHSAAE,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)cc2)N1,geom_drugs,True,batch2,0.8333140015602112,0.0,0.0,0.0
FXTYSFLXNCTLMF-UHFFFAOYSA-N,FXTYSFLXNCTLMF,Cc1ccc(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0001038340415107,0.0438467934727668,0.0287458375096321
FXWAORWTZYSEBU-UHFFFAOYSA-N,FXWAORWTZYSEBU,CN(C)c1nc(SCc2ccccc2Cl)nc2c1CCCC2,geom_drugs,True,batch2,0.9070757627487184,0.0913535803556442,0.1034147664904594,0.4892932474613189
FXWZXAMYPOULGR-UHFFFAOYSA-N,FXWZXAMYPOULGR,CN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2,geom_drugs,True,batch2,0.93301922082901,0.0272123347967863,0.1038936823606491,0.0
FXXVGPJUFBEBEC-UHFFFAOYSA-N,FXXVGPJUFBEBEC,CC(C)N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.159391313791275
FXYUFCNBXPWDEU-UHFFFAOYSA-N,FXYUFCNBXPWDEU,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccn1,geom_drugs,True,batch2,0.8932783007621765,0.0182063318789005,0.0451097935438156,0.0
FXZFKGDBRDZYRV-UHFFFAOYSA-N,FXZFKGDBRDZYRV,FC(F)(F)c1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,geom_drugs,True,batch2,1.0,0.0080559542402625,0.010870462283492,0.549006462097168
FYAJFNNIDSCACB-UHFFFAOYSA-O,FYAJFNNIDSCACB,Cc1ccc(OCC(=O)N2CC[NH+](Cc3cccnc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1268895864486694,0.1329449415206909,0.9400395154953004
FYCKFNSMDWLAEQ-UHFFFAOYSA-N,FYCKFNSMDWLAEQ,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cncc(Br)c1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.7232111692428589
FYCYBNNFOJAZJQ-UHFFFAOYSA-N,FYCYBNNFOJAZJQ,CN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7101473212242126
FYDVTIGGGKTQHE-UHFFFAOYSA-N,FYDVTIGGGKTQHE,O=C(NCC(c1cccnc1)N1CCOCC1)NC1CCCCC1,geom_drugs,True,batch2,0.7716982960700989,0.0015874523669481,0.0428319722414016,0.2434554100036621
FYDXTSDJPHQUMZ-UHFFFAOYSA-N,FYDXTSDJPHQUMZ,CC1(C)Cc2ccccc2C(NNC(=O)c2ccccn2)=N1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.2446338087320327
FYEKBVDGRTWTGQ-UHFFFAOYSA-N,FYEKBVDGRTWTGQ,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3480846881866455
FYFMMYDSPMPQTP-UHFFFAOYSA-N,FYFMMYDSPMPQTP,Cc1cccc(C)c1NC(=S)NCCSc1ccc(Cl)cc1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.1652304381132125
FYFRKLHNAOOZII-UHFFFAOYSA-O,FYFRKLHNAOOZII,O=C(C1CCC[NH+](Cc2ccccc2F)C1)N1CCCCC1,geom_drugs,True,batch2,1.0,0.040225725620985,0.1402082741260528,0.0
FYGREZKTJIXWIH-UHFFFAOYSA-N,FYGREZKTJIXWIH,OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccc(F)c1,geom_drugs,True,batch2,1.0,0.1025113388895988,0.1258830726146698,0.3150557279586792
FYHJPPHHIBKPHB-UHFFFAOYSA-N,FYHJPPHHIBKPHB,Cc1cccc(OCCNC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.7869092226028442
FYIHYQLXQZFXTR-UHFFFAOYSA-N,FYIHYQLXQZFXTR,CC(C)CCN(C)C1CCN(C(=O)Nc2c(F)cccc2F)CC1,geom_drugs,True,batch2,1.0,0.0587444379925727,0.0725020244717598,0.9296126961708068
FYIZGUYXUWGGRN-UHFFFAOYSA-N,FYIZGUYXUWGGRN,CCC1CCCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.0
FYIZVHHLHNVTLQ-RGEXLXHISA-N,FYIZVHHLHNVTLQ,CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccn1,geom_drugs,True,batch2,0.6979365348815918,0.0542658418416976,0.1457762271165847,0.0
FYJMPRCYFCWMCU-UHFFFAOYSA-N,FYJMPRCYFCWMCU,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)C(C)(C)C,geom_drugs,True,batch2,0.7757669687271118,0.0214935149997472,0.0481091476976871,0.0
FYJNZHPFVLWURE-CAPFRKAQSA-N,FYJNZHPFVLWURE,CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCCCC1,geom_drugs,True,batch2,1.0,0.0195952244102954,0.0457246638834476,0.0
FYKHBBWYNPHTRP-UHFFFAOYSA-N,FYKHBBWYNPHTRP,O=C(CC1Nc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
FYKHMVHCYSCVJG-UHFFFAOYSA-N,FYKHMVHCYSCVJG,C=C(C)c1cccc(C(C)(C)NC(=O)NCCN(CC)CC)c1,geom_drugs,True,batch2,1.0,0.0309331603348255,0.0744124501943588,0.6693792939186096
FYKSUAVLSLEKNU-UHFFFAOYSA-N,FYKSUAVLSLEKNU,COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1,geom_drugs,True,batch2,0.9192217588424684,0.0225421637296676,0.0450925417244434,0.0
FYLUKCVCKGVMPZ-UHFFFAOYSA-N,FYLUKCVCKGVMPZ,O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,geom_drugs,True,batch2,0.7198113203048706,0.0146465804427862,0.1254284977912902,0.2446262091398239
FYOQYIXESROLGZ-UHFFFAOYSA-N,FYOQYIXESROLGZ,CN1CCC(N(C)C(=S)Nc2ccc(SC(F)F)cc2)CC1,geom_drugs,True,batch2,1.0,0.116716668009758,0.1417134553194046,0.8930138349533081
FYTYNQBPEZIVJX-GZTJUZNOSA-N,FYTYNQBPEZIVJX,O=S1(=O)N=C(N(CCO)/N=C/c2ccncc2)c2ccccc21,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.0
FYXJNIGRTLZKGK-UHFFFAOYSA-O,FYXJNIGRTLZKGK,CSc1ccc(OC2CC[NH+](Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0186343565583229,0.1448769271373748,0.0
FYZDPCXQOMLROI-UHFFFAOYSA-N,FYZDPCXQOMLROI,CCn1cc(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc21,geom_drugs,True,batch2,1.0,0.057927019894123,0.1160059124231338,0.1245448812842369
FYZKTBZTLDBJBM-UHFFFAOYSA-N,FYZKTBZTLDBJBM,Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.4405677318572998
FZACXQZFKOSSKN-UHFFFAOYSA-N,FZACXQZFKOSSKN,CCCOP(=O)(OCCC)C1(Nc2ccc(C)cc2)CCCCC1,geom_drugs,True,batch2,0.7976417541503906,0.0015142196789383,0.0308012757450342,0.2800069451332092
FZAFKFPNETYCFL-UHFFFAOYSA-N,FZAFKFPNETYCFL,CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1N,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.6402455568313599
FZCGIRNYLGVUGK-UHFFFAOYSA-N,FZCGIRNYLGVUGK,CC(C(=O)N1CCN(C)CC1)N1C(=O)c2ccccc2C1=O,geom_drugs,True,batch2,1.0,0.0380624122917652,0.1448986828327179,0.7292701005935669
FZCHILGWCTZSJZ-UHFFFAOYSA-O,FZCHILGWCTZSJZ,CC1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch2,1.0,0.0364835262298584,0.1189965084195137,0.0429414249956607
FZCWTWSCBMTFPT-UHFFFAOYSA-N,FZCWTWSCBMTFPT,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cc(Br)ccc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.4625175595283508
FZFOPZBSSGNNEB-UHFFFAOYSA-N,FZFOPZBSSGNNEB,C=CCn1c(O)c(C(C)=NCCN2CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,0.7198113203048706,0.0131538091227412,0.0724702104926109,0.0
FZGRXTVTOMMHAH-UHFFFAOYSA-N,FZGRXTVTOMMHAH,COC(=O)c1sccc1NC(=S)Nc1cc(C)ccc1OC,geom_drugs,True,batch2,0.6979365348815918,2.061447730739019e-06,0.0464437082409858,0.0
FZGWAYRIGMHCRR-UHFFFAOYSA-N,FZGWAYRIGMHCRR,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC)n1,geom_drugs,True,batch2,0.6938678622245789,0.0022278514225035,0.0472305975854396,0.2337324917316436
FZJRGVBAIKUEGS-UHFFFAOYSA-N,FZJRGVBAIKUEGS,COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccoc1,geom_drugs,True,batch2,0.9970521926879884,0.0237848963588476,0.0839365795254707,0.2332862168550491
FZNVACKUQNNXCV-UHFFFAOYSA-N,FZNVACKUQNNXCV,CC1CCCCN1CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,geom_drugs,True,batch2,0.8973469734191895,0.0326988361775875,0.0663629174232482,0.0
FZQYLHARHNRWSR-UHFFFAOYSA-N,FZQYLHARHNRWSR,Clc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2,geom_drugs,True,batch2,0.9548940062522888,0.0,0.0,0.2892155051231384
FZRMCIRAEKFIGO-UHFFFAOYSA-N,FZRMCIRAEKFIGO,Cc1cc(C)c(O)c(NC(=S)NC(=O)Cc2ccccc2)c1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.0
FZUQKJXVPLEVDN-UHFFFAOYSA-N,FZUQKJXVPLEVDN,Cc1ccc(C(=O)NC(NCc2ccccc2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.3432423770427704
FZXACDJFYNZVBL-UHFFFAOYSA-N,FZXACDJFYNZVBL,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1,geom_drugs,True,batch2,0.8235852122306824,0.001947340904735,0.1151802092790603,0.0353927090764045
GAEDELVKKHGNDT-UHFFFAOYSA-N,GAEDELVKKHGNDT,O=C(CN1CCOCC1)Nc1ccccc1Sc1ccc(Cl)cc1,geom_drugs,True,batch2,0.9548940062522888,0.0,0.0,0.6197247505187988
GAEYHGFYHXRLLR-UHFFFAOYSA-N,GAEYHGFYHXRLLR,COc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.5548083782196045
GAGMVBNVXIKREK-UHFFFAOYSA-N,GAGMVBNVXIKREK,CCCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.6659821271896362
GAIBEXYPWQHFBN-UHFFFAOYSA-N,GAIBEXYPWQHFBN,O=[N+]([O-])c1c(NCCO)cc(N2CCCCC2)c2nonc12,geom_drugs,True,batch2,0.8754721879959106,0.0179540403187274,0.0516739748418331,0.7791326642036438
GAKCBJCFHBDGKB-UHFFFAOYSA-O,GAKCBJCFHBDGKB,CC1(C)CC([NH+](CCc2ccccc2)Cc2ccccc2)CCO1,geom_drugs,True,batch2,1.0,0.112255223095417,0.1124000027775764,0.6215154528617859
GAKFKKUTHKEDDT-UHFFFAOYSA-N,GAKFKKUTHKEDDT,Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,geom_drugs,True,batch2,0.9751774072647096,0.0199540983885526,0.1333191990852356,0.2030379623174667
GAOQRGXWQHQIHL-UHFFFAOYSA-O,GAOQRGXWQHQIHL,COc1ccc2ccccc2c1CNCC[NH+]1CCOCC1,geom_drugs,True,batch2,0.9929835200309752,0.0675519108772277,0.1337600350379943,0.4408155977725982
GAPXCKFDPIHPLY-JTQLQIEISA-O,GAPXCKFDPIHPLY,C[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)[NH3+])nn1,geom_drugs,True,batch2,1.0,0.0772492811083793,0.1053171828389167,0.3849365413188934
GARRORWWYRTQDA-UHFFFAOYSA-N,GARRORWWYRTQDA,COc1cc(NC(=S)N2CCCCC2C)cc(OC)c1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.3135207295417785
GASMLERTNCQZBV-UHFFFAOYSA-O,GASMLERTNCQZBV,Cc1ccc(C)c(N2CCN(CC[NH+]3CCCCC3)CC2)c1,geom_drugs,True,batch2,1.0,0.1159910932183265,0.118034191429615,0.6900779604911804
GASUZZGMDXMSFJ-UHFFFAOYSA-N,GASUZZGMDXMSFJ,c1ccc(N2CCN(Cc3cnc(N4CCOCC4)s3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1211350634694099,0.1385743468999862,0.7506287693977356
GASXTRAPCWRQAH-UHFFFAOYSA-N,GASXTRAPCWRQAH,CCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2315320819616317
GATDIJHMIZJTKV-UHFFFAOYSA-N,GATDIJHMIZJTKV,CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.0
GAUVTANYBPNLLZ-XDHOZWIPSA-N,GAUVTANYBPNLLZ,CC(C)(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7386286854743958
GAYYQWIDKZEVLM-UHFFFAOYSA-N,GAYYQWIDKZEVLM,CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1,geom_drugs,True,batch2,1.0,0.0087829120457172,0.1544773429632187,0.0
GAZRFUBNVCVHEV-UHFFFAOYSA-N,GAZRFUBNVCVHEV,Cc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)O)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0513512156903743
GBBLTMNYIAPFOL-UHFFFAOYSA-O,GBBLTMNYIAPFOL,CC([NH2+]CC1COc2ccccc2O1)C(=O)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4589236378669739
GBCZXAVNHUOSQP-UHFFFAOYSA-N,GBCZXAVNHUOSQP,Cc1cc(C)c2c(n1)sc1c(N3CCN(CCO)CC3)ncnc12,geom_drugs,True,batch2,0.9751774072647096,0.0387857072055339,0.1191341355443,0.8113338351249695
GBDLUGDZKHILOD-MOSHPQCFSA-N,GBDLUGDZKHILOD,C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.2872727215290069
GBFSFYSCDBSPJY-UHFFFAOYSA-N,GBFSFYSCDBSPJY,O=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.7122101783752441
GBIFHYUCWCYBLY-UHFFFAOYSA-N,GBIFHYUCWCYBLY,CCOC(=O)c1cnc2cc(F)c(F)cc2c1N1CCN(C)CC1,geom_drugs,True,batch2,0.8170843124389648,0.0185590852051973,0.0844228118658065,0.4814604818820953
GBMPGUYPAGBEAV-LICLKQGHSA-N,GBMPGUYPAGBEAV,COc1cc(/C(C)=N/NC(=S)NC(C)C)cc(OC)c1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.3821997344493866
GBOHJUQDELAZTL-UHFFFAOYSA-N,GBOHJUQDELAZTL,CN(C)c1ccc(C2N(C)C(=O)c3ccccc3N2C)cc1,geom_drugs,True,batch2,1.0,0.0571416243910789,0.1270244866609573,0.0678031146526336
GBOMJGJESBMUBL-UHFFFAOYSA-O,GBOMJGJESBMUBL,OC(c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)C1CCCC[NH2+]1,geom_drugs,True,batch2,0.8495286703109741,0.076075479388237,0.0850747600197792,0.4204682111740112
GBOXRLPNNFCFHS-UHFFFAOYSA-N,GBOXRLPNNFCFHS,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccc(Cl)cc2)cc1C,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.6810962557792664
GBSKPTZPLQAXKO-UHFFFAOYSA-N,GBSKPTZPLQAXKO,O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.5700930953025818
GBWZKWXAMNEFFC-UHFFFAOYSA-O,GBWZKWXAMNEFFC,CCCCCSc1cc(O)c(C(C[NH2+]C)C(C)C)cc1OC,geom_drugs,True,batch2,1.0,0.0135225309059023,0.1444113701581955,0.0
GBZKQZZTZXLOFG-UHFFFAOYSA-N,GBZKQZZTZXLOFG,CCOc1cc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)cc1Cl,geom_drugs,True,batch2,0.9589627385139464,0.0974333733320236,0.110312134027481,0.5805867314338684
GCBNHXWNEWVMBQ-UHFFFAOYSA-N,GCBNHXWNEWVMBQ,CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.3311873376369476
GCCBUYICDHCAMT-UHFFFAOYSA-N,GCCBUYICDHCAMT,Cc1ccccc1C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
GCDGOKUEFLWBAT-UHFFFAOYSA-O,GCDGOKUEFLWBAT,O=C1CN=C([NH2+]c2cccc(C(F)(F)F)c2)N1C1CCCC1,geom_drugs,True,batch2,0.8754721879959106,0.0032329226378351,0.0347651354968547,0.0119175296276807
GCGMLBYPUYKAJU-UHFFFAOYSA-N,GCGMLBYPUYKAJU,Cc1ccc2c(C(=O)CN3CC(C)CC(C)C3)c(C)[nH]c2c1,geom_drugs,True,batch2,1.0,0.0385070443153381,0.1365493088960647,0.0
GCIPCQNZRKQFJN-UHFFFAOYSA-O,GCIPCQNZRKQFJN,O=C(CN1C2=NCC[NH+]2c2ccccc21)c1ccc(Br)cc1,geom_drugs,True,batch2,0.9224947094917296,0.0161100383847951,0.0499648563563823,0.3520650863647461
GCLAASLSAIINIF-SAPNQHFASA-N,GCLAASLSAIINIF,N#CC(C#N)=C/C(C#N)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3460457921028137
GCODKRONMMOXPJ-UHFFFAOYSA-N,GCODKRONMMOXPJ,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,geom_drugs,True,batch2,0.7676295638084412,1.975769009732176e-06,0.0480192191898822,0.0
GCPUSCUQUWESST-UHFFFAOYSA-N,GCPUSCUQUWESST,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc2C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7009731531143188
GCRXGEMRISJXQX-UHFFFAOYSA-N,GCRXGEMRISJXQX,CCCOC1CCCN(Cc2cn(C)nc2-c2ccccc2F)C1,geom_drugs,True,batch2,1.0,0.0405903495848178,0.1279830038547516,0.0
GCSJHFTXUYLBSB-UHFFFAOYSA-N,GCSJHFTXUYLBSB,O=C1CC(NCc2ccccc2F)C(=O)N1c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
GCYLOSBHOCQBTH-UHFFFAOYSA-N,GCYLOSBHOCQBTH,Cc1cccc(N=C2NN=C(c3ccccc3F)CS2)c1C,geom_drugs,True,batch2,0.9439491033554076,0.1152029931545257,0.1190643161535263,0.5228203535079956
GCYPOLJMUIRBDS-UHFFFAOYSA-N,GCYPOLJMUIRBDS,CCc1ccc2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1,geom_drugs,True,batch2,1.0,0.045732844620943,0.1266112178564071,0.0
GCYYTBFDBWGEKX-WDZFZDKYSA-N,GCYYTBFDBWGEKX,CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(N)=NC1=O,geom_drugs,True,batch2,0.5682191252708435,0.0016511640278622,0.0453993007540702,0.3759832978248596
GDBNSLWPOCNRLO-RELWKKBWSA-N,GDBNSLWPOCNRLO,Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1ccc(F)cc1)CCC2,geom_drugs,True,batch2,0.9410965442657472,0.0,0.0,0.3458494246006012
GDECUEKBKQJNIF-UHFFFAOYSA-N,GDECUEKBKQJNIF,Cc1ccc(NC(=S)NNC(=O)c2ccccc2O)c(C)c1,geom_drugs,True,batch2,0.7416861057281494,0.0,0.0,0.8393185138702393
GDGLGEQNEGYESW-UHFFFAOYSA-N,GDGLGEQNEGYESW,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,geom_drugs,True,batch2,0.676061749458313,0.0044003785587847,0.054660614579916,0.2583853304386139
GDJBOBHRRBPJPD-UHFFFAOYSA-N,GDJBOBHRRBPJPD,CC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0027155040297657,0.1337224096059799,0.0
GDKCAAWSNQLXNX-UHFFFAOYSA-N,GDKCAAWSNQLXNX,Cc1cc(NC2CCCCC2)nc(NCc2ccccc2)n1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.4011870324611664
GDLIGKIOYRNHDA-UHFFFAOYSA-O,GDLIGKIOYRNHDA,CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,geom_drugs,True,batch2,0.8535974025726318,0.0907559096813201,0.1407835185527801,0.8772189021110535
GDLYESHVJHYNEC-CIAFOILYSA-N,GDLYESHVJHYNEC,Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,0.9970521926879884,0.1321046203374862,0.1362974494695663,0.7274088263511658
GDMIJDZZTCVIPW-UHFFFAOYSA-N,GDMIJDZZTCVIPW,O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0091364551335573,0.1332261264324188,0.1002994179725647
GDNIOFUCYNICDJ-UHFFFAOYSA-N,GDNIOFUCYNICDJ,CSCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1,geom_drugs,True,batch2,1.0,0.0164527911692857,0.1204163655638694,0.2465934604406356
GDRYSJVBGVKDKN-UHFFFAOYSA-N,GDRYSJVBGVKDKN,CN(C)CCCNC(=O)CC(c1ccccc1)c1ccccc1O,geom_drugs,True,batch2,1.0,0.1354836970567703,0.137894332408905,0.5534282922744751
GDTAMLHDEHESCG-UHFFFAOYSA-N,GDTAMLHDEHESCG,CC(=O)Nc1cccc(N/C(N)=N/c2nc(C)cc(C)n2)c1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.029148006811738
GDULYWQJTPDQKS-FRKPEAEDSA-N,GDULYWQJTPDQKS,CNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.4173416495323181
GDWAATRVTDFZJP-UHFFFAOYSA-N,GDWAATRVTDFZJP,COc1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1,geom_drugs,True,batch2,0.7716982960700989,4.11471955885645e-05,0.0507857128977775,0.3204889595508575
GDXFUVLRYKRSIQ-UHFFFAOYSA-N,GDXFUVLRYKRSIQ,CCC(=O)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2001891136169433
GDZFYLJPBLDKOU-RMKNXTFCSA-N,GDZFYLJPBLDKOU,COc1ccc(/C=C/C(=O)NC(=S)NCC2CCCO2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.7481133341789246
GECGJEGOIUQLGS-UHFFFAOYSA-N,GECGJEGOIUQLGS,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc(Br)ccc1Cl,geom_drugs,True,batch2,1.0,0.0970847010612487,0.1420305222272873,0.9500145316123962
GECJJLLXFQZEGD-UHFFFAOYSA-N,GECJJLLXFQZEGD,COc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1OC,geom_drugs,True,batch2,0.94516521692276,0.0221154000610113,0.0450614504516124,0.0
GECYRADSXYZERF-UHFFFAOYSA-N,GECYRADSXYZERF,OCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.1909288167953491
GEEMOHKKRDWXNU-UHFFFAOYSA-N,GEEMOHKKRDWXNU,CC(=O)Nc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.7072104811668396
GEEWVEUUFRCQEK-UHFFFAOYSA-N,GEEWVEUUFRCQEK,CCC1(c2ccccc2)NC(=S)N(c2cccc(C)c2C)N1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.0944506153464317
GEGMMRMICSJTHI-UHFFFAOYSA-N,GEGMMRMICSJTHI,CCOC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C,geom_drugs,True,batch2,0.7279486656188965,0.0229252055287361,0.0849270969629287,0.2647147178649902
GEGYFCFGPDHYCO-UHFFFAOYSA-N,GEGYFCFGPDHYCO,O=C(c1c(F)cccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0046958979219198,0.1389843672513961,0.1059456095099449
GEHAMAGTWMETHT-UHFFFAOYSA-N,GEHAMAGTWMETHT,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.4466585516929626
GELQSVSBFNOPKO-WMZJFQQLSA-N,GELQSVSBFNOPKO,COCCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S,geom_drugs,True,batch2,0.6241747736930847,0.0,0.0,0.366520881652832
GEMVZPHXNBBWMU-RCCKNPSSSA-N,GEMVZPHXNBBWMU,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.6230911612510681
GENCPWXJGXUIOZ-UHFFFAOYSA-N,GENCPWXJGXUIOZ,O=C(Nc1ccc(F)cc1)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch2,0.949233889579773,0.0257894247770309,0.0426553823053836,0.300300270318985
GEODLOCLSVYMAH-UHFFFAOYSA-N,GEODLOCLSVYMAH,CCOCCCNC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.2886490225791931
GEPDNRHBPMKRSY-PFHNUVSISA-N,GEPDNRHBPMKRSY,CC1=CSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3)C(=N)N12,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.5493984818458557
GEPVKIMZGROPKJ-DHZHZOJOSA-N,GEPVKIMZGROPKJ,C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(OC)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.5431177616119385
GERPWQVNLLHBOO-UHFFFAOYSA-N,GERPWQVNLLHBOO,COc1ccc(NC(=S)NCc2ccccc2Cl)c(OC)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.574411153793335
GEVRVCBYCRVMLP-UHFFFAOYSA-N,GEVRVCBYCRVMLP,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1,geom_drugs,True,batch2,1.0,0.0231782086193561,0.0985252112150192,0.0
GEXQSVJTIOAQTN-UHFFFAOYSA-N,GEXQSVJTIOAQTN,CN(NC(=O)c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,1.0,0.0123669756576418,0.0127848675474524,0.7763262391090393
GFBBEJWSQGQSEB-UHFFFAOYSA-N,GFBBEJWSQGQSEB,Cc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,geom_drugs,True,batch2,1.0,0.0031860363669693,0.1215752586722374,0.0
GFBOTTQGSQLMPM-UHFFFAOYSA-N,GFBOTTQGSQLMPM,S=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2847356796264648
GFEAQWUSIZRJEB-UHFFFAOYSA-O,GFEAQWUSIZRJEB,CCOc1ccc(OCC(O)C[NH+]2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,1.0,0.0106615992262959,0.1398059874773025,0.2624276578426361
GFHWGLZCBJSBAL-QPJJXVBHSA-N,GFHWGLZCBJSBAL,COc1ccc(/C=C/C(=O)c2cc3c(cc2N)OCO3)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
GFJAXVWEWHNGEF-UHFFFAOYSA-N,GFJAXVWEWHNGEF,NC(=O)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch2,0.6679243445396423,0.0170149356126785,0.0458498001098632,0.8646379113197327
GFJGWBGVLQJDFB-UHFFFAOYSA-N,GFJGWBGVLQJDFB,O=c1[nH]c(N2CCN(c3ccccc3)CC2)nc2c1CCC2,geom_drugs,True,batch2,1.0,0.0,0.0,0.372459352016449
GOAPNQZJEWYVEH-UHFFFAOYSA-N,GOAPNQZJEWYVEH,NC(CCCCCP(=O)(c1ccccc1)c1ccccc1)C(=O)O,geom_drugs,True,batch2,0.9014156460762024,0.1387856155633926,0.1482083052396774,0.2214948236942291
GOBGNVRQFPLWEE-UHFFFAOYSA-N,GOBGNVRQFPLWEE,COc1ccc(CNC(=O)CN(C)Cc2ccc(SC)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0772497728466987
GOCMETWPMPECCN-UHFFFAOYSA-O,GOCMETWPMPECCN,c1ccc(-c2ccccc2OCCCC[NH+]2CCCCCC2)cc1,geom_drugs,True,batch2,0.8195165395736694,0.0646457076072692,0.1163159608840942,0.8567935228347778
GODJDYSJSRKVEO-UHFFFAOYSA-N,GODJDYSJSRKVEO,CCN(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(C)C,geom_drugs,True,batch2,1.0,0.0,0.0,0.6790509819984436
GOEMGAFJFRBGGG-UHFFFAOYSA-O,GOEMGAFJFRBGGG,CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1,geom_drugs,True,batch2,1.0,0.076590821146965,0.1264944523572921,0.5846332907676697
GOFABEGNOJDTOE-UHFFFAOYSA-N,GOFABEGNOJDTOE,CCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.2682570815086365
GOGQIAVGOBOFOQ-UHFFFAOYSA-N,GOGQIAVGOBOFOQ,OC(COCc1cccs1)CN1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0319076441228389,0.1037432104349136,0.0
GOGRYXZITYMYQP-UHFFFAOYSA-O,GOGRYXZITYMYQP,c1ccc(-c2ccccc2OCCOCCN2CC[NH2+]CC2)cc1,geom_drugs,True,batch2,1.0,0.1148661151528358,0.1528592407703399,0.6038448810577393
GOGXRCKGYWLSGH-MDZDMXLPSA-N,GOGXRCKGYWLSGH,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
GOHMJSRTRMQFNI-UHFFFAOYSA-N,GOHMJSRTRMQFNI,O=C1CC(C(=O)Nc2ccc(F)c(Cl)c2)N=C(N2CCCCC2)N1,geom_drugs,True,batch2,0.7323927283287048,0.0,0.0,0.1674674898386001
GOIRILTYCHBWTA-UHFFFAOYSA-N,GOIRILTYCHBWTA,CC1(C)NC(=O)N(CC(O)CNC23CC4CC(CC(C4)C2)C3)C1=O,geom_drugs,True,batch2,0.9014156460762024,0.0825884267687797,0.0856157019734382,0.0
GOJANQILHWLMMS-UHFFFAOYSA-O,GOJANQILHWLMMS,CC1CC[NH+](CC(O)COC2CC(C)CCC2C(C)C)CC1,geom_drugs,True,batch2,1.0,0.0395684689283371,0.1066527292132377,0.0
GOMVVNFFLAEYBO-UHFFFAOYSA-N,GOMVVNFFLAEYBO,CCOC(=O)C(NCCc1ccccc1F)(NC(C)=O)C(F)(F)F,geom_drugs,True,batch2,0.9220743179321288,0.0047849551774561,0.0288829933851957,0.3459092676639557
GOMXOOBWXAXNNW-UHFFFAOYSA-N,GOMXOOBWXAXNNW,CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.7691525816917419
GONSDUOKIWUVBQ-UHFFFAOYSA-N,GONSDUOKIWUVBQ,CCN1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,geom_drugs,True,batch2,1.0,0.1088679730892181,0.1266483068466186,0.7782617211341858
GOOGNNJDJPBQBT-RQZCQDPDSA-N,GOOGNNJDJPBQBT,COc1cc(/C=N/NC(=S)NC2CC3CCC2C3)ccc1O,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.5662420392036438
GORSRZQECPDYEL-UHFFFAOYSA-O,GORSRZQECPDYEL,COc1ccc(OCCOCC(O)C[NH+]2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0930795893073082,0.1285347640514373,0.8234999179840088
GORYSNULXHXGCZ-UDWIEESQSA-N,GORYSNULXHXGCZ,CCCCCOc1ccc(Br)cc1/C(C)=N/NC1=NCCN1,geom_drugs,True,batch2,0.896551251411438,6.225198740139604e-05,0.0445259921252727,0.0
GOVQDJGMGYRYDZ-UHFFFAOYSA-N,GOVQDJGMGYRYDZ,Cc1cccc(Cl)c1NNC(=O)Nc1c([N+](=O)[O-])c(C)nn1C,geom_drugs,True,batch2,0.598231315612793,0.0229123700410127,0.048617772758007,0.2935316860675812
GOVSEPMGKUNAPT-MDZDMXLPSA-N,GOVSEPMGKUNAPT,C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2ccccc2Cl)o1,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.0
GOYDAAIMPZHDCU-CPNJWEJPSA-N,GOYDAAIMPZHDCU,CCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1,geom_drugs,True,batch2,0.86733478307724,0.0,0.0,0.9225489497184752
GOYGFMIHLKTKFD-UHFFFAOYSA-N,GOYGFMIHLKTKFD,CCOc1ccccc1NC(=S)N1CCCc2ccccc21,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.1760431230068206
GOYRIMSLTRVNGY-UHFFFAOYSA-N,GOYRIMSLTRVNGY,S=C(Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch2,1.0,0.1174217835068702,0.1177912950515747,0.0
GOZYRNYYGBYTPV-LFIBNONCSA-N,GOZYRNYYGBYTPV,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.0
GPDICJNIZMOBQW-UHFFFAOYSA-N,GPDICJNIZMOBQW,CC(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,0.8973469734191895,0.1251153796911239,0.1414426118135452,0.8784304261207581
GPGOBHNXOJZYLA-UHFFFAOYSA-N,GPGOBHNXOJZYLA,CC(C)(CO)NCc1ccccc1OCC(=O)Nc1ccccc1,geom_drugs,True,batch2,0.7976417541503906,0.0074695190414786,0.0997708290815353,0.0031629542354494
GPGTUHFDGMJMMN-UHFFFAOYSA-O,GPGTUHFDGMJMMN,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CC[NH+](C)CC1,geom_drugs,True,batch2,1.0,0.0298608168959617,0.0600115396082401,0.0
GPGWGTNBTXZUPV-UHFFFAOYSA-N,GPGWGTNBTXZUPV,CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,geom_drugs,True,batch2,1.0,0.0749926269054412,0.0862073674798011,0.3902730643749237
GPHVZLQVSOUYKD-UHFFFAOYSA-N,GPHVZLQVSOUYKD,Cc1cccc(NCC(=O)NNC(=S)Nc2ccccc2)c1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.5028005242347717
GPNCRUMEQSTZJC-CAPFRKAQSA-N,GPNCRUMEQSTZJC,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(F)cc1)C2,geom_drugs,True,batch2,1.0,0.0729959607124328,0.1373757719993591,0.9290072917938232
GPRNGWLUVNVWHD-UHFFFAOYSA-N,GPRNGWLUVNVWHD,CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C,geom_drugs,True,batch2,0.6501182317733765,0.0400319583714008,0.046567153185606,0.5171604156494141
GPSRTHRZQOONCJ-UHFFFAOYSA-N,GPSRTHRZQOONCJ,COc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1061153039336204,0.1292048096656799,0.4589841067790985
GPUNBVSXFWAYQC-UHFFFAOYSA-N,GPUNBVSXFWAYQC,CCOCCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1245729997754097
GPZIYJGKLROXKP-UHFFFAOYSA-N,GPZIYJGKLROXKP,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,geom_drugs,True,batch2,0.9410965442657472,0.0,0.0,0.991313338279724
GQAHDJSGLJVWPS-UHFFFAOYSA-N,GQAHDJSGLJVWPS,Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cccs2)ccc1Cl,geom_drugs,True,batch2,0.9808375239372252,0.0,0.0,0.4150730669498443
GQFUYSHWMLTFPZ-UHFFFAOYSA-N,GQFUYSHWMLTFPZ,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.2094716131687164
GQJNFXXFTZTBLZ-UHFFFAOYSA-O,GQJNFXXFTZTBLZ,OC(C[NH2+]C1CCCc2ccccc21)COc1c(Cl)cccc1Cl,geom_drugs,True,batch2,1.0,0.0135197732597589,0.1073305308818817,0.0
GQJPXFDHAKFIDG-KPKJPENVSA-N,GQJPXFDHAKFIDG,COc1ccc(/C(N)=N/OC(=O)/C=C/c2ccccc2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0082175806164741,0.0458332858979702,0.4979116320610046
GQLALWXRNCEAEI-UHFFFAOYSA-N,GQLALWXRNCEAEI,CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.1416566371917724
GUCWFLKUIVDOTI-UHFFFAOYSA-N,GUCWFLKUIVDOTI,CCC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch2,0.8470965027809143,0.0319227986037731,0.0516302622854709,0.3339363038539886
GUDVQJXODNJRIJ-CALCHBBNSA-O,GUDVQJXODNJRIJ,C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)[NH2+]1,geom_drugs,True,batch2,1.0,0.0845159664750099,0.1277171969413757,0.7423877716064453
GUFZIHGTOANXTK-UHFFFAOYSA-O,GUFZIHGTOANXTK,CCN(CC)CCC[NH2+]CC(=O)Nc1ccc(OC)c(Cl)c1,geom_drugs,True,batch2,0.9970521926879884,0.0462093837559223,0.1332014352083206,0.2995012402534485
GUGPYLPNNMTUHI-UHFFFAOYSA-N,GUGPYLPNNMTUHI,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,geom_drugs,True,batch2,0.7676295638084412,0.0,0.0,0.0
GUHCWPAQANNICY-UHFFFAOYSA-N,GUHCWPAQANNICY,CCNc1nc(Oc2c(Cl)cccc2Cl)cc(C(F)(F)F)n1,geom_drugs,True,batch2,1.0,0.0002506842138245,0.0118351336568593,0.1395626962184906
GUJRSXAPGDDABA-NSHDSACASA-O,GUJRSXAPGDDABA,CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,geom_drugs,True,batch2,0.953302562236786,0.0486123114824295,0.1246066093444824,0.0
GUKVCKWRSCBKDA-UHFFFAOYSA-N,GUKVCKWRSCBKDA,CCOC(=O)N1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1,geom_drugs,True,batch2,1.0,0.009417250752449,0.0449847839772701,0.3109529018402099
GULQDIGCAOVCEH-UHFFFAOYSA-N,GULQDIGCAOVCEH,Cc1ccc(Nc2nc(Cl)nc(NC3CCCCC3)n2)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.137275755405426
GUMQOTKFTONCKX-UHFFFAOYSA-N,GUMQOTKFTONCKX,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,geom_drugs,True,batch2,0.9014156460762024,0.0,0.0,0.3942446708679199
GUNCRVBMEANRFI-UHFFFAOYSA-N,GUNCRVBMEANRFI,CCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch2,0.8276538848876953,0.0032062898389995,0.0125462869182229,0.6784476041793823
GUOBUCYMINOGNV-GOSISDBHSA-N,GUOBUCYMINOGNV,S=C1NC[C@H](c2ccccc2)N1CCCCC1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4578875601291656
GUOSOPFOVFOUAQ-UHFFFAOYSA-N,GUOSOPFOVFOUAQ,CCc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O,geom_drugs,True,batch2,1.0,0.1202126964926719,0.1354625225067138,0.7289684414863586
GURFEJXMHQFUDX-NBVRZTHBSA-N,GURFEJXMHQFUDX,O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3687482476234436
GURGQBQXFIGFML-UHFFFAOYSA-N,GURGQBQXFIGFML,CC(=O)Nc1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0309839490801095,0.0461873896420002,0.3533479869365692
GURMGIOPAOSVHN-UHFFFAOYSA-N,GURMGIOPAOSVHN,COc1ccccc1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0094575267285108,0.1388647705316543,0.1732825636863708
GUSVFDAJWCEEOF-UHFFFAOYSA-N,GUSVFDAJWCEEOF,O=C(NCCN1CCOCC1)C(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.300622284412384
GUVUHTMVVFVFMD-UHFFFAOYSA-N,GUVUHTMVVFVFMD,CN(CC(=O)NCc1ccc(F)cc1)Cc1ccc(Br)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
GUWAKMINTJJVIB-UHFFFAOYSA-N,GUWAKMINTJJVIB,CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N,geom_drugs,True,batch2,0.7445386648178101,4.064692257088609e-05,0.0436712615191936,0.0
GUXNQYPBCOCOQE-OWBHPGMISA-N,GUXNQYPBCOCOQE,CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(OC)cc21,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.5505396723747253
GUYGERJMIZAHJW-AERZKKPOSA-N,GUYGERJMIZAHJW,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccccc1C(F)(F)F,geom_drugs,True,batch2,0.8718238472938538,0.0010930753778666,0.0103452308103442,0.0
GVASVTRINDKDAH-UHFFFAOYSA-N,GVASVTRINDKDAH,CCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,geom_drugs,True,batch2,0.94516521692276,0.1313726603984832,0.1399821043014526,0.4878685772418976
GVEHFRJJZJPJEI-UHFFFAOYSA-N,GVEHFRJJZJPJEI,COc1cc(C(=O)NC(=S)NCc2ccco2)cc(OC)c1OC,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.077924944460392
GVFPEPDLOMZJOH-UHFFFAOYSA-N,GVFPEPDLOMZJOH,Cc1cc(C)nc(/N=C(\N)Nc2ccc(C)c([N+](=O)[O-])c2)n1,geom_drugs,True,batch2,0.6719930768013,0.0192645695060491,0.0450915358960628,0.5276235342025757
GVKYUWAZDGNSMI-UHFFFAOYSA-N,GVKYUWAZDGNSMI,Cc1cc(C)nc(/N=C(\NC(=O)C(C)(C)C)Nc2ccccc2)n1,geom_drugs,True,batch2,0.7716982960700989,0.0203953422605991,0.0421158485114574,0.3298662304878235
GVNOSYYZDLGDHX-UHFFFAOYSA-N,GVNOSYYZDLGDHX,O=C1CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CCN1,geom_drugs,True,batch2,0.7238799929618835,0.0044955238699913,0.0471710301935672,0.332309752702713
GVONEXCQCPEQNQ-UHFFFAOYSA-N,GVONEXCQCPEQNQ,C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)OCC,geom_drugs,True,batch2,0.9711086750030518,0.0137098599225282,0.0445221103727817,0.3291118443012237
GVPMEJDOHTYMEW-UHFFFAOYSA-N,GVPMEJDOHTYMEW,CCCN1C2CCCC1CC(NC(=O)c1cccc(Cl)c1)C2,geom_drugs,True,batch2,1.0,0.0081295799463987,0.0909158661961555,0.0
GVRBUCUPANHIAQ-UHFFFAOYSA-N,GVRBUCUPANHIAQ,CCN(CC)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,geom_drugs,True,batch2,0.8195165395736694,0.0301471389830112,0.1097404137253761,0.4790591895580292
GVVIDCHBANDFPM-UHFFFAOYSA-N,GVVIDCHBANDFPM,CCN(CC)c1ccc(N=Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,geom_drugs,True,batch2,0.6679243445396423,0.03558349609375,0.0419275686144828,0.5950316190719604
GWLRDSXEAJOUHI-UHFFFAOYSA-N,GWLRDSXEAJOUHI,Cn1c2c(c(=O)n(C)c1=O)NC1(N2)C(=O)Nc2ccccc21,geom_drugs,True,batch2,0.7676295638084412,0.0011622227029874,0.0452753864228725,0.3985482454299927
GWMVOJKOCSNOJL-UHFFFAOYSA-N,GWMVOJKOCSNOJL,CCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1,geom_drugs,True,batch2,0.8495286703109741,0.0319888181984424,0.0429922267794609,0.3122430443763733
GXHHYNSSIHHJHD-UHFFFAOYSA-N,GXHHYNSSIHHJHD,O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1cccnc1,geom_drugs,True,batch2,0.5682191252708435,0.0,0.0,0.3788706362247467
GXKIHWMMQAFNLJ-UHFFFAOYSA-N,GXKIHWMMQAFNLJ,Cc1sc(NC(=O)c2ccco2)c(CN2CCCCC2)c1C,geom_drugs,True,batch2,1.0,0.1330977231264114,0.1335856467485427,0.5328615307807922
GXLDVUUHPNMKGP-UHFFFAOYSA-N,GXLDVUUHPNMKGP,COCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,1.0,0.1182575896382331,0.1460711359977722,0.5253949165344238
GXZTYQUEABMZSU-UHFFFAOYSA-N,GXZTYQUEABMZSU,Cc1cc(N(CCO)CCO)ccc1N=Nc1cc(F)ccc1F,geom_drugs,True,batch2,1.0,0.0,0.0,0.0180343687534332
GYANLPFLRDPZDK-UHFFFAOYSA-N,GYANLPFLRDPZDK,COc1ccccc1N1CCN(Cc2c(F)cccc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0699026510119438,0.1427062302827835,0.0
GYBHSJDARJTSAO-UHFFFAOYSA-N,GYBHSJDARJTSAO,CC1(C)CC2(CC(C)(C)N1)OC(=O)N1CCc3ccccc3C12C,geom_drugs,True,batch2,0.5463443398475647,0.0061901714652776,0.0834309756755828,0.7541361451148987
GYBXAGDWMCJZJK-UHFFFAOYSA-N,GYBXAGDWMCJZJK,CCN(CC)CCCCN1c2ccccc2Oc2ccc(Cl)cc21,geom_drugs,True,batch2,1.0,0.0490374974906444,0.0981548056006431,0.0
GYBZOYBUEVPXNR-UHFFFAOYSA-N,GYBZOYBUEVPXNR,CN(C)c1cccc(C(=O)NNC(=O)NC2CCCCC2)c1,geom_drugs,True,batch2,0.86733478307724,0.0430191084742546,0.0430196523666381,0.4847371578216553
GYHFMHWWJHIHEW-UHFFFAOYSA-N,GYHFMHWWJHIHEW,O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)o3)CC2)cc1,geom_drugs,True,batch2,1.0,0.098478615283966,0.1354144066572189,0.3930462598800659
GYKKBFWURFTCIN-UHFFFAOYSA-N,GYKKBFWURFTCIN,CCCCCCCCCC[n+]1cccc2c3ccccc3ccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.539094865322113
GYLBFNOJMLTPTF-UHFFFAOYSA-O,GYLBFNOJMLTPTF,COC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c1,geom_drugs,True,batch2,1.0,0.0149213401600718,0.0270309541374444,0.4165480136871338
GYLSGLQQOWKZHD-UHFFFAOYSA-N,GYLSGLQQOWKZHD,CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2,geom_drugs,True,batch2,0.6979365348815918,0.0195223540067672,0.0224316231906414,0.7419573664665222
GYNOJTHAPXYBHX-UHFFFAOYSA-N,GYNOJTHAPXYBHX,O=C(Nc1ccccc1N1CCCC1)c1cccc(Cl)c1Cl,geom_drugs,True,batch2,0.7692810893058777,0.0,0.0,0.3532387018203735
GYPCODDYZJFILL-LCYFTJDESA-N,GYPCODDYZJFILL,COc1ccccc1/C=C1\NC(=S)N(CC2CCCO2)C1=O,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.2643744051456451
GYSDXOFEWCSTAV-UHFFFAOYSA-N,GYSDXOFEWCSTAV,O=C(Nc1ccc(F)cc1)c1cccnc1N1CCCCC1,geom_drugs,True,batch2,0.8701874017715454,0.0,0.0,0.3388376235961914
GYVBTQCCLGXEQO-UHFFFAOYSA-N,GYVBTQCCLGXEQO,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCCC1,geom_drugs,True,batch2,1.0,0.0601484701037406,0.1302227079868316,0.2418201118707656
GYZCAXDKPHVTRN-UHFFFAOYSA-N,GYZCAXDKPHVTRN,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1,geom_drugs,True,batch2,0.7676295638084412,0.0002084487350657,0.04704549908638,0.5148698687553406
GYZVSZRBAATHFB-UHFFFAOYSA-N,GYZVSZRBAATHFB,O=C(Nc1ccc(N2CCCC2)cc1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.3816794753074646
GZAGAPOMOKIMDM-CSKARUKUSA-N,GZAGAPOMOKIMDM,Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccccc2)c1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.0139160100370645
GZANWKKCKFWEGF-UHFFFAOYSA-N,GZANWKKCKFWEGF,CCN1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0630563721060752,0.126732662320137,0.5990658402442932
GZAQONOPJLTZTC-VOTSOKGWSA-N,GZAQONOPJLTZTC,Cc1cc(N2CCN(C(=O)/C=C/C(=O)O)CC2)c2ccccc2n1,geom_drugs,True,batch2,0.9751774072647096,0.0001221915154019,0.158778429031372,0.1510873287916183
GZCBPCGRCGQXFC-UHFFFAOYSA-N,GZCBPCGRCGQXFC,CC1CN(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC(C)O1,geom_drugs,True,batch2,1.0,0.0200850218534469,0.0473039560019969,0.0
GZCVGXUZKBNWBN-UHFFFAOYSA-N,GZCVGXUZKBNWBN,CC1CCCCC1NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,geom_drugs,True,batch2,1.0,0.0,0.0,0.3422849476337433
GZFBOMZAQBAFPC-UHFFFAOYSA-O,GZFBOMZAQBAFPC,COc1cc(C[NH2+]CCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,1.0,0.0965597033500671,0.1525738686323166,0.3545319437980652
HCTYMYLIYVGJHL-CGOBSMCZSA-N,HCTYMYLIYVGJHL,CCCCNC(=S)N(C)/N=C/c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch2,0.8017104268074036,0.0,0.0,0.0912592932581901
HDKJDEMEEAAECW-UHFFFAOYSA-N,HDKJDEMEEAAECW,Nc1nc(NCC(=O)O)nc(NC2CCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,0.8017104268074036,0.004044746980071,0.0535982921719551,0.2117138355970382
HDOZVRUNCMBHFH-UHFFFAOYSA-N,HDOZVRUNCMBHFH,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch2,0.9014156460762024,0.0494970083236694,0.1336143463850021,0.0519785434007644
HDPKAIMJSCKPJW-UHFFFAOYSA-O,HDPKAIMJSCKPJW,O=C(NCC(c1cccs1)[NH+]1CCOCC1)c1ccc(Cl)s1,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.0808174833655357
HDPRCSYTSRPGLU-UHFFFAOYSA-N,HDPRCSYTSRPGLU,CN1CCCC1CCNc1ccc2c(=O)c3ccccc3oc2c1,geom_drugs,True,batch2,1.0,0.0426451340317726,0.0815212279558181,0.4952985346317291
HDRKLLZZTGGXBO-UHFFFAOYSA-N,HDRKLLZZTGGXBO,O=C(CCC1CCN(Cc2ccccc2O)CC1)NC1CC1,geom_drugs,True,batch2,1.0,0.0976667776703834,0.0987356752157211,0.6023985147476196
HDWCVVQXUFELFN-UHFFFAOYSA-O,HDWCVVQXUFELFN,CN(C)c1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,geom_drugs,True,batch2,1.0,0.0007060968200676,0.0117437010630965,0.2531745731830597
HDXHTMRMDSYHKZ-UHFFFAOYSA-N,HDXHTMRMDSYHKZ,CCOC(=O)c1sc2nc3c(cc2c1N)COC(C(C)C)C3,geom_drugs,True,batch2,1.0,0.0002673823037184,0.0465428791940212,0.1382113695144653
HDXRFIMXLOBKRF-UHFFFAOYSA-O,HDXRFIMXLOBKRF,Cc1cc2nc(C3CCN(C(=S)[NH2+]CC(C)C)CC3)[nH]c2cc1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.0816636681556701
HDYCWCBCHFNBTQ-UHFFFAOYSA-N,HDYCWCBCHFNBTQ,S=C(NCCCN1CCOCC1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0912557914853096,0.1283755600452423,0.9794812202453612
HDYWRAMWUIRGAH-UHFFFAOYSA-N,HDYWRAMWUIRGAH,C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2,geom_drugs,True,batch2,0.676061749458313,0.0692583918571472,0.1406544744968414,0.0
HEBNAYZDCNQROW-UHFFFAOYSA-N,HEBNAYZDCNQROW,CC(NCC1COc2ccccc2O1)C1COc2ccccc2O1,geom_drugs,True,batch2,0.949233889579773,0.0156887397170066,0.1022791638970375,0.2131739556789398
HEBPYSVMBGABRS-UHFFFAOYSA-N,HEBPYSVMBGABRS,COc1ccc(NC(=S)NNC(=O)c2ccco2)c(OC)c1,geom_drugs,True,batch2,0.8195165395736694,0.0113711319863796,0.0469509847462177,0.2037069052457809
HEEAETKHWXZSSM-UHFFFAOYSA-N,HEEAETKHWXZSSM,COc1ccccc1C1=NNC(=NCc2ccccc2)SC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
HEHXSQYXUWZJIL-CPNJWEJPSA-N,HEHXSQYXUWZJIL,CCN(CC)c1ccc(/C=N/NC(=O)c2ccccn2)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.0
HEIAFELOAHACED-UHFFFAOYSA-O,HEIAFELOAHACED,O=C(c1cccs1)N1CC[NH+](CCCc2ccccc2)CC1,geom_drugs,True,batch2,0.949233889579773,0.0232507865875959,0.1254497021436691,0.1663043051958084
HEIQUICBMLVKRZ-UHFFFAOYSA-O,HEIQUICBMLVKRZ,CC1C[NH+](CC(O)COc2ccccc2C(C)(C)C)CC(C)O1,geom_drugs,True,batch2,0.8795408606529236,0.0,0.0,0.0
HEIRQJHDFYXJON-UHFFFAOYSA-N,HEIRQJHDFYXJON,O=[N+]([O-])c1ccc(N2CCCC2)cc1NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4356164932250976
HEJYDCLMVPYVQC-UHFFFAOYSA-N,HEJYDCLMVPYVQC,O=C(CCn1c(=O)oc2ccccc21)NCCN1CCOCC1,geom_drugs,True,batch2,1.0,0.0772529765963554,0.0786372050642967,0.5896007418632507
HELCSESNNDZLFM-UHFFFAOYSA-N,HELCSESNNDZLFM,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8573758602142334
HEMSUNYVNAQAIP-UHFFFAOYSA-N,HEMSUNYVNAQAIP,O=C(NCc1ccccc1)c1cccnc1N1CCOCC1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.2611897587776184
HEMZSSJKQWROBJ-UHFFFAOYSA-N,HEMZSSJKQWROBJ,COc1ccc(C2=NOC(C(=O)NCCN3CCOCC3)C2)cc1,geom_drugs,True,batch2,0.9929835200309752,0.0146621828898787,0.1158118769526481,0.0
HENJOABPYIXRJA-UHFFFAOYSA-N,HENJOABPYIXRJA,O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccco1,geom_drugs,True,batch2,0.9711086750030518,0.0721755176782608,0.1444825381040573,0.2930077314376831
HENNNNYYTVSMEH-UHFFFAOYSA-N,HENNNNYYTVSMEH,CC(=O)c1cccc(CN2CCN(CC(C)C)C(CCO)C2)c1,geom_drugs,True,batch2,1.0,0.0279569141566753,0.0864293500781059,0.1709213703870773
HEOAYOJFWWSGBM-UHFFFAOYSA-O,HEOAYOJFWWSGBM,c1ccc(-c2ccccc2OCCC[NH+]2CCCCCC2)cc1,geom_drugs,True,batch2,0.8932783007621765,0.0898158550262451,0.1156941354274749,0.8131400346755981
HEPTVPLZGLYIDF-UHFFFAOYSA-N,HEPTVPLZGLYIDF,O=C(CNC(=S)NC(=O)c1ccccc1Br)c1ccccc1,geom_drugs,True,batch2,0.9962564706802368,0.0,0.0,0.656315803527832
HERJJANLULEEHY-UHFFFAOYSA-N,HERJJANLULEEHY,CCCCn1c(O)c(C(C)=NCCN2CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,0.9970521926879884,0.0305793415755033,0.0811984464526176,0.0
HEULRMMFXLYWJT-UHFFFAOYSA-N,HEULRMMFXLYWJT,Cc1ccc(NC(=S)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
HEUQRPLODPGAAR-UHFFFAOYSA-N,HEUQRPLODPGAAR,O=S(=O)(NC1CCCCC1NCc1ccco1)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.8495286703109741,0.0392035022377967,0.1021176278591156,0.0
HFAFFKANHPJHCW-UHFFFAOYSA-N,HFAFFKANHPJHCW,O=[N+]([O-])c1ccc(C2NS(=O)(=O)N=C3CCCCCN32)cc1,geom_drugs,True,batch2,0.8017104268074036,0.1217427253723144,0.1713339239358902,0.447108507156372
HFAWBSXRZUDLSR-UHFFFAOYSA-N,HFAWBSXRZUDLSR,Cc1cc(C)c2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,geom_drugs,True,batch2,1.0,0.0253850892186164,0.055496472865343,0.0
HFECGJUKVOVOJL-XSFVSMFZSA-N,HFECGJUKVOVOJL,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(O)cc2)cc1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.344352662563324
HFEKSIAWANDSHK-UHFFFAOYSA-N,HFEKSIAWANDSHK,CCNc1nc(SCCOc2ccccc2)nc(N(C)C)n1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.2715134918689728
HFEQTENZBXONEC-UHFFFAOYSA-N,HFEQTENZBXONEC,CCCN(CCC)CC(O)Cn1c2ccccc2c2ccccc21,geom_drugs,True,batch2,1.0,0.0321146063506603,0.0702530890703201,0.0
HFGGCZHJOIVDRT-GDNBJRDFSA-N,HFGGCZHJOIVDRT,N#Cc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1,geom_drugs,True,batch2,0.7935730814933777,0.1279839873313903,0.1941305249929428,0.5766801238059998
HGMHOFLXGOOWRI-UHFFFAOYSA-N,HGMHOFLXGOOWRI,CCC1CCCCN1CC(=O)c1c(C)[nH]c2cc(C)ccc12,geom_drugs,True,batch2,1.0,0.1112181842327117,0.1360536515712738,0.7919919490814209
HGMIYBAZNFHVQE-UHFFFAOYSA-N,HGMIYBAZNFHVQE,CCOc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1F,geom_drugs,True,batch2,1.0,0.0913393497467041,0.1212717965245246,0.3251042664051056
HICDIXCPXTXYDT-UHFFFAOYSA-N,HICDIXCPXTXYDT,FC(F)(F)c1ccccc1NC(=S)NN=C1CCCCCC1,geom_drugs,True,batch2,0.9014156460762024,0.0003385963209439,0.0117713380604982,0.4449996948242187
HICUZMVGUXLIAN-UHFFFAOYSA-N,HICUZMVGUXLIAN,CCCN1C2CCCC1CC(NC(=O)c1cccc([N+](=O)[O-])c1)C2,geom_drugs,True,batch2,1.0,0.0874432325363159,0.0887557864189148,0.6727982759475708
HIEOLCFWYJVLFW-UHFFFAOYSA-N,HIEOLCFWYJVLFW,CC(C)c1ccc(NC2CCCN(C(=O)CC3CCCC3)C2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
HIFUXKJUQAFAJU-UHFFFAOYSA-O,HIFUXKJUQAFAJU,Cc1ccc(CN2CC[NH+](Cc3ccccc3F)CC2)cc1,geom_drugs,True,batch2,1.0,0.0842939168214798,0.1296414732933044,0.36258465051651
HIGCHVZJHGVARA-XNTDXEJSSA-N,HIGCHVZJHGVARA,C/C(CCC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.0
HIGMQFBAGGGECD-UHFFFAOYSA-O,HIGMQFBAGGGECD,CC[NH+](CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch2,1.0,0.0316573642194271,0.0813201144337654,0.0
HIHLYOHDJQCISQ-UHFFFAOYSA-N,HIHLYOHDJQCISQ,C=CCNC(=S)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.0369859673082828
HIHQXJPAYXNYGV-UHFFFAOYSA-N,HIHQXJPAYXNYGV,CCSc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(C)o1,geom_drugs,True,batch2,0.6719930768013,0.0,0.0,0.6650030016899109
HITPZRKXMGJIPL-MDZDMXLPSA-N,HITPZRKXMGJIPL,CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.5848628878593445
HITUVXZYKUKEPQ-UHFFFAOYSA-N,HITUVXZYKUKEPQ,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN1CCCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3665484488010406
HIWZFNBWDQSGOQ-UHFFFAOYSA-O,HIWZFNBWDQSGOQ,CC[NH+](CC)CCOC(=O)c1c(C)oc2ccc(OC)cc12,geom_drugs,True,batch2,1.0,0.0388453751802444,0.0791046172380447,0.6255581974983215
HIXBRALZYPDXBM-UHFFFAOYSA-N,HIXBRALZYPDXBM,OCC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.2874528169631958
HIXITYNFFXCAKX-UHFFFAOYSA-N,HIXITYNFFXCAKX,COc1ccc(C(O)(CCN2CCOCC2)c2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0035937246866524,0.104796826839447,0.2222566604614257
HIXMLAOMOWYBAW-UHFFFAOYSA-N,HIXMLAOMOWYBAW,O=C(NC(C(=O)c1ccccc1)N1CCCCC1)c1ccccc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.039506260305643
HIYNHSYASMYYPP-UHFFFAOYSA-N,HIYNHSYASMYYPP,CCCCn1nnnc1NCc1ccc(N2CCCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6283125877380371
HIZKBVJHZSOTLT-UHFFFAOYSA-N,HIZKBVJHZSOTLT,O=C(NN1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.786858081817627
HIZMHZJVBVKXFK-UHFFFAOYSA-N,HIZMHZJVBVKXFK,Nc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.0
HJCHWUNTOVHOFC-UHFFFAOYSA-N,HJCHWUNTOVHOFC,Cc1cc(C)c(NC(=O)CCCN2CCN(C)CC2)c(C)c1,geom_drugs,True,batch2,1.0,0.0575757324695587,0.1420481204986572,0.5930748581886292
HJEJFNWWUNIBLV-HMMYKYKNSA-N,HJEJFNWWUNIBLV,C/C(=N\NC(=O)c1ccccc1)c1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7846101522445679
HJFXLLDTHKAWLC-UHFFFAOYSA-N,HJFXLLDTHKAWLC,CCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,geom_drugs,True,batch2,0.9929835200309752,0.0400386676192283,0.0475976578891277,0.6425336599349976
HJGDEHOGKDNHRY-UHFFFAOYSA-N,HJGDEHOGKDNHRY,CN1C(=O)CC(N2CCC(C(N)=O)(N3CCCCC3)CC2)C1=O,geom_drugs,True,batch2,1.0,0.0553607568144798,0.0667923539876937,0.5028278231620789
HJHREIVXNSLCQG-UHFFFAOYSA-N,HJHREIVXNSLCQG,CCOc1ccc2[nH]c(C)c(CN3CCN(CC)CC3)c(=O)c2c1,geom_drugs,True,batch2,1.0,0.1017210930585861,0.1318342983722686,0.6158035397529602
HJIPNYHJZRQCIQ-UHFFFAOYSA-N,HJIPNYHJZRQCIQ,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
HJKCPMKJPILODA-UHFFFAOYSA-N,HJKCPMKJPILODA,CCC1C(=O)NCCN1Cc1nc(-c2ccc(C)s2)oc1C,geom_drugs,True,batch2,0.8714034557342529,0.1177676916122436,0.1277649253606796,0.8655790686607361
HJKVKJIUEPNLHI-UHFFFAOYSA-N,HJKVKJIUEPNLHI,CC(C)CC1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.4192945063114166
HJLKJTHYIKXTNX-UHFFFAOYSA-N,HJLKJTHYIKXTNX,O=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1,geom_drugs,True,batch2,0.8973469734191895,0.0230751801282167,0.1088859364390373,0.2739557325839996
HJLQDQMWVYCMCF-UHFFFAOYSA-N,HJLQDQMWVYCMCF,N#CC1=C(N)OC2=C(C(=O)CCC2)C1CCc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
HJMCTKUDSUZMQO-UHFFFAOYSA-N,HJMCTKUDSUZMQO,Cc1cccc(C)c1NC(=O)CC(NCc1ccco1)C(=O)O,geom_drugs,True,batch2,0.8973469734191895,0.0309567358344793,0.1423862427473068,0.3785155415534973
HJOOBEFXFAZJNR-UHFFFAOYSA-N,HJOOBEFXFAZJNR,CN(Cc1nc(Cc2cccc(F)c2)no1)CC1CCOCC1,geom_drugs,True,batch2,1.0,0.1361216157674789,0.1383722722530365,0.5980010032653809
HJQHTLAEPSKXQJ-UHFFFAOYSA-N,HJQHTLAEPSKXQJ,O=C(O)C(Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0,0.0,0.9698309302330016
HJRRHPQXXWIXOM-UHFFFAOYSA-N,HJRRHPQXXWIXOM,N=C1c2ccccc2CN1NC(=O)CC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,1.0,0.1468176394701004,0.1737403720617294,0.759699821472168
HJRXUPVKRJWYPO-UHFFFAOYSA-N,HJRXUPVKRJWYPO,CCN1CCCC1Cn1cnc2c([nH]c3cc(OC)ccc32)c1=O,geom_drugs,True,batch2,1.0,0.1164488866925239,0.1463932245969772,0.5302329659461975
HJSCLBBTNDGTOZ-QPJJXVBHSA-N,HJSCLBBTNDGTOZ,Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1,geom_drugs,True,batch2,0.6719930768013,0.0,0.0,0.4642468392848968
HJSKHLNCDVQKAX-UHFFFAOYSA-N,HJSKHLNCDVQKAX,COc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.6561020016670227
HJUSYPHCYYEJDP-UHFFFAOYSA-N,HJUSYPHCYYEJDP,COCCN(C(=S)Nc1cc(C)ccc1C)C(C)c1cccnc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.4105783700942993
HJUUUGDRRUIJBR-CPNJWEJPSA-N,HJUUUGDRRUIJBR,CCCCCC1CC1C(=O)N/N=C/c1ccc(N(C)C)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.4147761464118957
HJWKHHJSEVMOKI-UHFFFAOYSA-N,HJWKHHJSEVMOKI,CC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.1018408611416816
HJXLUSSJVGFKAU-UHFFFAOYSA-N,HJXLUSSJVGFKAU,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)n(C)n1,geom_drugs,True,batch2,0.9849061965942384,0.0706671699881553,0.1417314261198043,0.2354044914245605
HJXOFAKZYDRKCL-UHFFFAOYSA-N,HJXOFAKZYDRKCL,O=C(NC1CC2CCCC(C1)N2C(=S)Nc1ccccc1)C1CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6120063662528992
HJYZZLGIVFRMBI-UHFFFAOYSA-O,HJYZZLGIVFRMBI,Cc1cccc2cc(C#N)c(SCC[NH+]3CCCCC3)nc12,geom_drugs,True,batch2,1.0,0.0019931208807975,0.1399511098861694,0.0
HJZGPTVNPWCNHA-UHFFFAOYSA-N,HJZGPTVNPWCNHA,CC(C)N1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,1.0,0.0267526097595691,0.0732262805104255,0.9608991146087646
HKCHGIXSRUTEDU-UHFFFAOYSA-N,HKCHGIXSRUTEDU,O=C(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
HKFMACJXWOCHAM-UHFFFAOYSA-N,HKFMACJXWOCHAM,CC(C)CC(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch2,0.676061749458313,0.0,0.0,0.3003040552139282
HKFOBKHXPHNEOD-UHFFFAOYSA-N,HKFOBKHXPHNEOD,Cc1cc(C)cc(NCc2cc3c(cc2[N+](=O)[O-])OCO3)c1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.669015645980835
HKFVGXGSQFZZDY-UHFFFAOYSA-N,HKFVGXGSQFZZDY,NS(=O)(=O)c1ccc(CCNc2ccccc2[N+](=O)[O-])cc1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.3709577918052673
HKGIWXJLRXGZLY-UHFFFAOYSA-N,HKGIWXJLRXGZLY,Cc1c(C(=O)NC(=S)Nc2cccnc2)cccc1[N+](=O)[O-],geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.2849037647247314
HKJRMOGVNNTONV-UHFFFAOYSA-N,HKJRMOGVNNTONV,COc1cccc(NC(=O)CN2CCc3ccccc3C2)c1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.0
HKKJZAZBBRQYEK-UHFFFAOYSA-N,HKKJZAZBBRQYEK,Cc1c(Cl)cccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,1.0,0.0097750574350357,0.0108386967331171,0.6634606122970581
HKNVXYDHMZZSGS-UHFFFAOYSA-N,HKNVXYDHMZZSGS,O=C(NCc1ccccc1)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.3426603972911834
HKOILBCQRPQYMT-UHFFFAOYSA-N,HKOILBCQRPQYMT,CCN(CC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4448869228363037
HKRIRQZBPUMRDO-UHFFFAOYSA-N,HKRIRQZBPUMRDO,Cc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1Br,geom_drugs,True,batch2,0.8787451386451721,0.0,0.0,0.0
HKTCWSWENKTXLV-UHFFFAOYSA-N,HKTCWSWENKTXLV,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl,geom_drugs,True,batch2,1.0,0.0813151001930236,0.1362470686435699,0.6511361002922058
HKWJVYODLRVFQB-UHFFFAOYSA-N,HKWJVYODLRVFQB,N#Cc1cc(C#N)c(SCC(=O)NCC2CCCO2)nc1N,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.4597087204456329
HKZBLWIFCZADHE-UHFFFAOYSA-N,HKZBLWIFCZADHE,CC(C)=CCN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,geom_drugs,True,batch2,1.0,0.005721450317651,0.1283431649208068,0.0
HLBRHTFSMMEHPK-UHFFFAOYSA-N,HLBRHTFSMMEHPK,CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1,geom_drugs,True,batch2,0.8754721879959106,0.0424436889588832,0.1389990597963333,0.0
HLCDMZNVBJQEFI-UHFFFAOYSA-O,HLCDMZNVBJQEFI,CCCOc1ccc2nc(C)c(CCC)c(SC(=N)[NH3+])c2c1,geom_drugs,True,batch2,1.0,0.0979165434837341,0.1453657001256942,0.7565581798553467
HLCSEJKHTHKPSZ-UHFFFAOYSA-N,HLCSEJKHTHKPSZ,CCOC(=O)Cc1[nH]nc2c1C(C1C=CCCC1)C(C#N)=C(N)O2,geom_drugs,True,batch2,0.6241747736930847,0.0182129237800836,0.041947279125452,0.6963666081428528
HLFGOFXINHLIBE-UHFFFAOYSA-N,HLFGOFXINHLIBE,N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1,geom_drugs,True,batch2,0.85518878698349,0.0190242603421211,0.0472777970135211,0.0
HLGBCSKWGZGQJA-UHFFFAOYSA-N,HLGBCSKWGZGQJA,O=S(=O)(Cc1ccccc1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2261045724153518
HLGVKBFWWKJZNN-UHFFFAOYSA-N,HLGVKBFWWKJZNN,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,geom_drugs,True,batch2,1.0,0.0136641059070825,0.0868217125535011,0.1988093256950378
HLHWFRAOSSKVMM-UHFFFAOYSA-N,HLHWFRAOSSKVMM,COc1cc(C(=O)O/N=C(\N)c2ccncc2)cc(OC)c1OC,geom_drugs,True,batch2,0.7676295638084412,0.072364792227745,0.0999921038746833,0.3786689043045044
HLIKMPYBPSBSSF-UHFFFAOYSA-O,HLIKMPYBPSBSSF,COc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1OC,geom_drugs,True,batch2,1.0,0.0415035486221313,0.1293935626745224,0.0
HLINZDDCEAFZGB-UHFFFAOYSA-N,HLINZDDCEAFZGB,CCC(C)N=C1Sc2nc3ccc(C)cc3cc2CN1CCOC,geom_drugs,True,batch2,1.0,0.0225964523851871,0.0817160531878471,0.3283838629722595
HLKWJRAMINOCQH-UHFFFAOYSA-N,HLKWJRAMINOCQH,CCc1c(C)sc(NC(=S)Nc2cccnc2)c1C(=O)OC,geom_drugs,True,batch2,0.6201061010360718,7.24182536941953e-05,0.0468158200383186,0.0751531198620796
HLNDVSRRVIOSDC-UHFFFAOYSA-N,HLNDVSRRVIOSDC,CCCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1387998312711715
HLNPLOGXQLSRBL-ZRDIBKRKSA-N,HLNPLOGXQLSRBL,C/C(N)=C(/C#N)C(=O)COC(=O)COc1ccc(Cl)cc1C,geom_drugs,True,batch2,0.6719930768013,0.043353833258152,0.0433768667280674,0.6773896217346191
HLOOUMPHESVHAN-UHFFFAOYSA-O,HLOOUMPHESVHAN,OCCN1CCN(C(=S)[NH2+]c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,1.0,0.0357350185513496,0.0588358975946903,0.6348068118095398
HRCVQBCIZRAPLS-UHFFFAOYSA-N,HRCVQBCIZRAPLS,CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,geom_drugs,True,batch2,0.6979365348815918,0.0,0.0,0.5880112648010254
HRDNTRCDDBJJSC-UHFFFAOYSA-N,HRDNTRCDDBJJSC,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1C(C)C,geom_drugs,True,batch2,1.0,0.0030942137818783,0.0874190032482147,0.2847420871257782
HRECKFXDNBLVNK-UHFFFAOYSA-N,HRECKFXDNBLVNK,CCN(CCO)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
HREGNJSBSZZDHT-UHFFFAOYSA-N,HREGNJSBSZZDHT,CN(C)S(=O)(=O)c1cccc(NC(=S)NCc2ccco2)c1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.0
HRFDBSYTMSLANE-UHFFFAOYSA-N,HRFDBSYTMSLANE,CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)N(C)C1CCN(C)CC1,geom_drugs,True,batch2,1.0,0.1136733815073967,0.1389484107494354,0.3421846032142639
HRFUJFXTUJVSIE-UHFFFAOYSA-N,HRFUJFXTUJVSIE,O=C1OCC(CO)(CO)N=C1NNc1ccccc1[N+](=O)[O-],geom_drugs,True,batch2,0.6201061010360718,0.029836468398571,0.0984968468546867,0.212143063545227
HRJJJRHAWVSTIC-UHFFFAOYSA-N,HRJJJRHAWVSTIC,NNC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7751760482788086
HRJKIETVGTXDQL-UHFFFAOYSA-N,HRJKIETVGTXDQL,CCCCOc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.166288286447525
HRKJPXBXOKWMRX-UHFFFAOYSA-N,HRKJPXBXOKWMRX,Nc1cccc2c1C(=O)N(C(=O)c1cccc(Cl)c1Cl)C2=O,geom_drugs,True,batch2,0.9168045520782472,0.0,0.0,0.0
HRLXLJKVPAVREE-UHFFFAOYSA-O,HRLXLJKVPAVREE,Cc1nc2c3cc(Cl)ccc3n(CC[NH+]3CCCCC3)c2s1,geom_drugs,True,batch2,0.953302562236786,0.0960103496909141,0.0993940457701683,0.4338589310646057
HRRVXHDUCMWQLA-UHFFFAOYSA-N,HRRVXHDUCMWQLA,Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.560813844203949
HRSBUDQDZCRYCG-UHFFFAOYSA-N,HRSBUDQDZCRYCG,COc1ccc(CC(=O)NNC(=S)NC(=O)c2cccnc2)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.3541384041309356
HRVKEYMNMMLMRU-UHFFFAOYSA-N,HRVKEYMNMMLMRU,Cc1cccc(/C(N)=N/OC(=O)CCCc2ccccc2)c1,geom_drugs,True,batch2,0.7716982960700989,0.0001674497325439,0.0431891269981861,0.0178031995892524
HRWZLSGNASCXOO-UHFFFAOYSA-O,HRWZLSGNASCXOO,C[NH+](C)CCCN(C(=O)c1ccco1)c1nc2ccc(Cl)cc2s1,geom_drugs,True,batch2,0.7716982960700989,0.0197373982518911,0.1371987164020538,0.496766597032547
HRWZXJJYEKWYGK-UHFFFAOYSA-N,HRWZXJJYEKWYGK,NC(=O)c1ccc(NC(=O)CNCc2ccccc2Cl)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.5889674425125122
HRXFKGFAASAQSY-UHFFFAOYSA-N,HRXFKGFAASAQSY,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc([N+](=O)[O-])o1,geom_drugs,True,batch2,0.4206956624984741,0.0242916643619537,0.0513618998229503,0.0
HSEAINOXYUZJRJ-UHFFFAOYSA-N,HSEAINOXYUZJRJ,Cc1cc2nnc(SCC(=O)N3CCCCCC3)n2c(N)n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7437834739685059
HSHGBMFDEQKSKG-PFHXIJNMSA-O,HSHGBMFDEQKSKG,Cc1ccc2cc(/C=N/NC(=O)[C@@H]3CCC[NH2+]3)c(Cl)nc2c1,geom_drugs,True,batch2,0.7554835677146912,0.0819212645292282,0.1365913152694702,0.5061026811599731
HSIBHLNGBRKVEA-UHFFFAOYSA-N,HSIBHLNGBRKVEA,CCCN(CCC)Cc1c(C(=O)OCC)nnn1-c1nonc1N,geom_drugs,True,batch2,0.7238799929618835,0.0281997434794902,0.068729467689991,0.2493550926446914
HSIPLJUPFIEVMQ-UHFFFAOYSA-N,HSIPLJUPFIEVMQ,Cc1ccc(N2C(=S)N(C(=O)c3ccccc3)CC2O)cc1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.0
HSNPUHXGLVDAAL-UHFFFAOYSA-N,HSNPUHXGLVDAAL,N#Cc1c(NCCCO)nc(-c2ccco2)c2c1CCCC2,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.0
HSOJTAOVWXJBPA-UHFFFAOYSA-N,HSOJTAOVWXJBPA,CC1CCN(CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1,geom_drugs,True,batch2,1.0,0.0460867434740066,0.0841761752963066,0.3569643497467041
HSOJWICESYHYSM-UHFFFAOYSA-N,HSOJWICESYHYSM,O=C(CCN1CCCCC1c1cccnc1)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0039488230831921,0.1047446578741073,0.0
HSUZCJBKRXUKKI-UHFFFAOYSA-N,HSUZCJBKRXUKKI,CCN1CCCC1Cn1cnc2c([nH]c3cccc(Cl)c32)c1=O,geom_drugs,True,batch2,1.0,0.0667867809534072,0.1419802606105804,0.1914605498313903
HSVMLVFEKDULOI-UHFFFAOYSA-N,HSVMLVFEKDULOI,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(C)c1,geom_drugs,True,batch2,0.9711086750030518,0.0012323216069489,0.011964900419116,0.6364139914512634
HSXGMYSYAOOYPM-UHFFFAOYSA-N,HSXGMYSYAOOYPM,Cc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,geom_drugs,True,batch2,1.0,0.0788816064596176,0.0920107364654541,0.5169134140014648
HSYCMGWPPRTNKH-UHFFFAOYSA-N,HSYCMGWPPRTNKH,CNC(=O)COC(=O)NCCC1CCN(c2cccc(C)n2)CC1,geom_drugs,True,batch2,1.0,0.0515440069139003,0.0836019068956375,0.8705570697784424
HSYIRQBEOMLGQY-UHFFFAOYSA-N,HSYIRQBEOMLGQY,CCN1CCN(C(=O)c2cc(=O)c3cc(C)ccc3o2)CC1,geom_drugs,True,batch2,1.0,0.0140563147142529,0.1307339817285537,0.8177101016044617
HSYNSYPASKNBOH-UHFFFAOYSA-N,HSYNSYPASKNBOH,CCN1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3)o2)CC1,geom_drugs,True,batch2,1.0,0.108631707727909,0.134159505367279,0.6877363324165344
HSYSJASKYAXAMU-UHFFFAOYSA-N,HSYSJASKYAXAMU,O=C(Nc1cccnc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
HSZKTDQSQSWPCV-IFRROFPPSA-N,HSZKTDQSQSWPCV,COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1O,geom_drugs,True,batch2,0.7461751699447632,0.0107614696025848,0.0117846215143799,0.3651354908943176
HTARQTYEBUSCTQ-UHFFFAOYSA-N,HTARQTYEBUSCTQ,CCOC(=O)CC(=O)CSc1ncc(C(=O)OCC)c(N)n1,geom_drugs,True,batch2,0.86733478307724,0.0214735902845859,0.046270478516817,0.0
HTCDBGQRFYGWGB-UHFFFAOYSA-N,HTCDBGQRFYGWGB,O=S(=O)(NC1CCCCC1N1CCC(O)CC1)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.6339035630226135,0.0404764339327812,0.1092307791113853,0.4404345452785492
HTCXOWDCVVSXNB-UHFFFAOYSA-N,HTCXOWDCVVSXNB,ON1C2CCCCC2N(O)C1c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch2,0.7956299185752869,0.0,0.0,0.9639010429382324
HTEVUIFIPQXZPI-UHFFFAOYSA-N,HTEVUIFIPQXZPI,CCCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,geom_drugs,True,batch2,0.9410965442657472,0.0,0.0,0.5071818232536316
HTIJSHDEAFZJCF-UHFFFAOYSA-O,HTIJSHDEAFZJCF,CC(C)(C)c1ccc(-c2csc(N[NH2+]C3=NCCCCC3)n2)cc1,geom_drugs,True,batch2,1.0,0.0054083173163235,0.1590287685394287,0.1757777482271194
HTINYGJUDBUCFN-UHFFFAOYSA-N,HTINYGJUDBUCFN,COc1cc(C)c(CNc2ccc(OC)c(OC)c2)cc1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.1654450595378875
HTMFZKRSIQONFZ-UHFFFAOYSA-N,HTMFZKRSIQONFZ,O=C(CCn1cnnn1)NC1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch2,1.0,0.1296150237321853,0.1307632029056549,0.6026274561882019
HTMPOPZDCKLWDK-UHFFFAOYSA-O,HTMPOPZDCKLWDK,CC([NH2+]Cc1ccccc1C(F)(F)F)C(O)c1ccccc1,geom_drugs,True,batch2,1.0,0.0362591780722141,0.0760649889707565,0.0
HTMYDRATGWUHEP-UHFFFAOYSA-O,HTMYDRATGWUHEP,OCCN(CCO)CC(O)C[NH+](c1ccccc1)c1ccccc1,geom_drugs,True,batch2,0.8714034557342529,0.0008619236759841,0.101851649582386,0.0
HTNZFSOKMZMQTM-UHFFFAOYSA-O,HTNZFSOKMZMQTM,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC[NH+](C)C)cc1,geom_drugs,True,batch2,1.0,0.0003302768745925,0.1395725309848785,0.0
HVUDMFVFFKHEQP-UHFFFAOYSA-N,HVUDMFVFFKHEQP,Cc1ccccc1C(=O)NC1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch2,1.0,0.1398978531360626,0.140318676829338,0.5448482036590576
HVUSCPODFBEQJZ-UHFFFAOYSA-O,HVUSCPODFBEQJZ,CC12CCC(C(=O)N(CC(O)C[NH+]3CCCCCC3)C1=O)C2(C)C,geom_drugs,True,batch2,1.0,0.0580048114061355,0.0611577779054641,0.5980411767959595
HVVXBSVAIPJESK-UHFFFAOYSA-N,HVVXBSVAIPJESK,CC(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0848892927169799,0.1259024441242218,0.4046521186828613
HVWCSLREAAORCW-UHFFFAOYSA-N,HVWCSLREAAORCW,COc1cc(NC(=S)NCCCN2CCOCC2)c(OC)cc1Cl,geom_drugs,True,batch2,1.0,0.087531991302967,0.1181014776229858,0.4210710227489471
HVWSWVLRDDKKDR-UHFFFAOYSA-O,HVWSWVLRDDKKDR,CN(C)c1cc(NC(=O)C[NH+]2CCCC2)c2ccccc2n1,geom_drugs,True,batch2,1.0,0.0547102056443691,0.1423935294151306,0.0
HVYNFUNWUJTEIA-UHFFFAOYSA-N,HVYNFUNWUJTEIA,COc1ccc(NC(=S)N2CCc3ccccc32)cc1OC,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.2582713961601257
HWEULVNWMJACHM-UHFFFAOYSA-N,HWEULVNWMJACHM,CCOC(=O)CN1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,geom_drugs,True,batch2,1.0,9.38192315516062e-05,0.0738120898604393,0.0
HWFYFSNVLANFJX-UHFFFAOYSA-N,HWFYFSNVLANFJX,COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
HWHFEJQLGMXDPF-UHFFFAOYSA-N,HWHFEJQLGMXDPF,O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch2,1.0,0.1014592126011848,0.1017938032746315,0.5901892781257629
HWHPLXMPDFDEHU-CPNJWEJPSA-N,HWHPLXMPDFDEHU,C/C(CC(=O)NCCN1CCOCC1)=N\NC(=O)c1ccncc1,geom_drugs,True,batch2,0.94516521692276,0.0207084454596042,0.1260601282119751,0.6420689225196838
HWKROQUZSKPIKQ-MRXNPFEDSA-O,HWKROQUZSKPIKQ,CC1CCN(CC[C@H]2CCC[NH+]2S(=O)(=O)c2cccc(O)c2)CC1,geom_drugs,True,batch2,1.0,0.0894634500145912,0.1242331564426422,0.5715821385383606
HWMPEXNQLRDKOT-UHFFFAOYSA-N,HWMPEXNQLRDKOT,CC1(C)Cc2ccccc2C(NNC(=O)c2cccnc2)=N1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.3980424702167511
HWRAWYGCOWASEC-UHFFFAOYSA-N,HWRAWYGCOWASEC,CC1OC(Nc2ccc(OC(F)(F)F)cc2)C(O)C(O)C1O,geom_drugs,True,batch2,1.0,0.0079042967408895,0.0085464362055063,0.6990160346031189
HWUBDYLSBCBIEV-UHFFFAOYSA-N,HWUBDYLSBCBIEV,COc1cc(CN2CCCN(C)CC2)c([N+](=O)[O-])cc1OC,geom_drugs,True,batch2,1.0,0.0342855118215084,0.1400202065706253,0.0
HWVFVHDGSBAWOW-UHFFFAOYSA-N,HWVFVHDGSBAWOW,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.9296428561210632
HWVIQRRKUPKQBD-UHFFFAOYSA-N,HWVIQRRKUPKQBD,CCOC(=O)c1[nH]c2ccc(C)cc2c1N=CN(CC)CC,geom_drugs,True,batch2,0.8195165395736694,0.0462212041020393,0.0872274115681648,0.3113684952259063
HXBXSQSAZNYHCQ-UHFFFAOYSA-N,HXBXSQSAZNYHCQ,CCc1c(C)sc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)c1C#N,geom_drugs,True,batch2,0.8714034557342529,0.0043643149547278,0.0248310603201389,0.3556359708309173
HXFPAKGMNBNTBT-UHFFFAOYSA-O,HXFPAKGMNBNTBT,CC([NH2+]CC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0168416760861873,0.1160938665270805,0.0
HXGHHMVEEJLYLB-UHFFFAOYSA-N,HXGHHMVEEJLYLB,CCCC(NC(=S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
HXGOVOUPMOAEHF-UHFFFAOYSA-N,HXGOVOUPMOAEHF,Fc1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2365428805351257
HXKCQCXVJJIJLN-UHFFFAOYSA-N,HXKCQCXVJJIJLN,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1C=CCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3913350999355316
HXKNLFRSCIHHAD-UHFFFAOYSA-N,HXKNLFRSCIHHAD,O=C(c1ccc(Cl)cc1)C(CN1CCCC1)c1ccccc1,geom_drugs,True,batch2,0.8973469734191895,0.0991453230381012,0.1190568134188652,0.463164746761322
HXNIOASGZNEFKP-UHFFFAOYSA-N,HXNIOASGZNEFKP,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,geom_drugs,True,batch2,0.6857905387878418,0.0,0.0,0.0
HXOQPDBCIZUPLU-UHFFFAOYSA-N,HXOQPDBCIZUPLU,CC(C)(C)c1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5156406760215759
HXPZIFSWLLXYFM-UHFFFAOYSA-N,HXPZIFSWLLXYFM,Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.2604368031024933
HXQOWRHOMDDCSS-UHFFFAOYSA-N,HXQOWRHOMDDCSS,CC1=CC(C)(C)NC(=S)N1c1cccc2cc(S(=O)(=O)O)ccc12,geom_drugs,True,batch2,0.520400881767273,0.0,0.0,0.4819036424160003
HXRGOBKCUCYMOX-UHFFFAOYSA-N,HXRGOBKCUCYMOX,CCn1cc(CCC(=O)NCCN2CCOCC2)c2ccccc21,geom_drugs,True,batch2,1.0,0.0453428700566291,0.1382224857807159,0.1518988907337188
HXRJELCRGDMZQB-UFFVCSGVSA-N,HXRJELCRGDMZQB,CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1,geom_drugs,True,batch2,0.9698926210403442,0.0,0.0,0.3829597234725952
HXTUIQQJNPPULL-UHFFFAOYSA-N,HXTUIQQJNPPULL,COC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0400132983922958,0.108547493815422,0.0
HXUICTWMWMKWSJ-UHFFFAOYSA-N,HXUICTWMWMKWSJ,CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O,geom_drugs,True,batch2,1.0,0.1087086722254753,0.109805129468441,0.3839878141880035
HXVYFQPQCWTLBN-UHFFFAOYSA-N,HXVYFQPQCWTLBN,C=CCc1ccc(OCCOCCNCCOC)c(OC)c1,geom_drugs,True,batch2,1.0,0.1137881502509117,0.1363031715154647,0.7691187262535095
HXWMJCVKQZTZNF-UHFFFAOYSA-N,HXWMJCVKQZTZNF,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1F,geom_drugs,True,batch2,1.0,0.0890663638710975,0.1244130954146385,0.3854085803031921
HXWUHNOLJOYJSW-UHFFFAOYSA-N,HXWUHNOLJOYJSW,CCOC(=O)C1(CCOC)CCN(Cc2ccncc2)CC1,geom_drugs,True,batch2,1.0,0.0260043572634458,0.0812096446752548,0.2474965155124664
HXZWYBBHOKXVIN-UHFFFAOYSA-N,HXZWYBBHOKXVIN,O=C(Nc1cccc(F)c1)c1cccnc1N1CCOCC1,geom_drugs,True,batch2,0.8183004260063171,0.0,0.0,0.3399081528186798
HXZZKTRUJKHCJT-UHFFFAOYSA-N,HXZZKTRUJKHCJT,O=C(Cn1cnc2ccccc21)NCCCN1CCOCC1,geom_drugs,True,batch2,0.94516521692276,0.0010395237477496,0.1245441809296608,0.0
HYBMZZFBUHWONT-UHFFFAOYSA-N,HYBMZZFBUHWONT,CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO,geom_drugs,True,batch2,1.0,0.0,0.0,0.7564328908920288
HYELSROIZDFATA-NTUHNPAUSA-N,HYELSROIZDFATA,NC(=O)CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
IDHGEPCDBZJWTM-UHFFFAOYSA-N,IDHGEPCDBZJWTM,S=C(Nc1ccccc1Cl)N1CCCC(c2ccccc2)=N1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.2059695720672607
IDMZMCJIJIJDQE-UHFFFAOYSA-N,IDMZMCJIJIJDQE,COc1cccc(NC(=O)C(NC2CCCC2)c2ccccc2)c1,geom_drugs,True,batch2,0.7716982960700989,0.039772804826498,0.1309078186750412,0.3746774792671203
IDOCAFDEDCINIC-UHFFFAOYSA-O,IDOCAFDEDCINIC,COc1ccc(C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1,geom_drugs,True,batch2,0.949233889579773,0.1103399693965911,0.1398604214191436,0.5118477940559387
IDQSLXPWVRGAEJ-UHFFFAOYSA-N,IDQSLXPWVRGAEJ,CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,geom_drugs,True,batch2,1.0,0.0248544048517942,0.1141180619597435,0.9423274397850036
IDQYDMZUGLSWKW-UHFFFAOYSA-N,IDQYDMZUGLSWKW,CCNc1nc(SC(C)C(=O)Nc2ccccc2)nc(N(C)C)n1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.6329107880592346
IDSJCUTUFIJKLA-UHFFFAOYSA-N,IDSJCUTUFIJKLA,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(C)C2)c1,geom_drugs,True,batch2,0.7457547783851624,0.021290548145771,0.0481172129511833,0.2614427208900451
IDSRCVYHOIRABQ-UHFFFAOYSA-N,IDSRCVYHOIRABQ,Nc1nnc(SCC(=O)OCC(=O)Nc2ccccc2F)s1,geom_drugs,True,batch2,0.4466391503810882,0.0451744645833969,0.0467750914394855,0.3692622184753418
IDTAFJDKZFOCOY-UHFFFAOYSA-N,IDTAFJDKZFOCOY,NC(=O)CN1CCOCCOCCOCCOCCOCC1,geom_drugs,True,batch2,0.5244695544242859,0.0752868130803108,0.1074877902865409,0.4521994590759277
IDTDOIBQZXCQIN-UHFFFAOYSA-N,IDTDOIBQZXCQIN,Cc1ccc(NC(=O)C(c2ccc(Cl)cc2)N2CCOCC2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.1617066860198974
IDTQCNLPWMYNNQ-UHFFFAOYSA-N,IDTQCNLPWMYNNQ,CCC(NC(=S)NCc1ccc(F)cc1)c1ccc(C(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.168936625123024
IDUTZPOBTCPWKT-UHFFFAOYSA-N,IDUTZPOBTCPWKT,COc1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1,geom_drugs,True,batch2,0.7721186280250549,0.0104773603379726,0.0249813217669725,0.9811275005340576
IDYBEJSFHUJABT-UHFFFAOYSA-N,IDYBEJSFHUJABT,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CN1CCOCC1,geom_drugs,True,batch2,0.9751774072647096,0.0439520739018917,0.0450057089328765,0.6271528601646423
IDYDMROROFLLRI-UHFFFAOYSA-O,IDYDMROROFLLRI,Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1C,geom_drugs,True,batch2,1.0,0.1057808771729469,0.1361443847417831,0.6285607814788818
IEBSMYXHBGUZAM-UHFFFAOYSA-N,IEBSMYXHBGUZAM,CN(C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,1.0,0.0720373541116714,0.1124219596385955,0.3726020753383636
IEJNSGVYJIOYRR-UHFFFAOYSA-N,IEJNSGVYJIOYRR,CCOc1ccc(C2Sc3ccccc3NC3=C2C(=O)OC3)cc1,geom_drugs,True,batch2,0.8235852122306824,0.0034624761901795,0.046443436294794,0.344601035118103
IELRCRVJYMJVIW-UHFFFAOYSA-O,IELRCRVJYMJVIW,COc1ccc(C[NH+]2CCCC(C(=O)N3CCCC3)C2)cc1,geom_drugs,True,batch2,1.0,0.1292111426591873,0.142192006111145,0.4461903274059295
IESPSMKGNBHIGL-UHFFFAOYSA-N,IESPSMKGNBHIGL,CCc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.5198186039924622
IESPXOJBGIZSPC-NXVVXOECSA-N,IESPXOJBGIZSPC,CN1CCN(C/C(=C2/N=C(c3ccccc3)OC2=O)N(C)C)CC1,geom_drugs,True,batch2,1.0,0.0410036221146583,0.0829284489154815,0.2766783833503723
IESWMFRLFQDMQM-UHFFFAOYSA-O,IESWMFRLFQDMQM,COc1ccc(C2N=C(N)N=C(N)[NH+]2c2ccccc2)cc1OC,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.5154324173927307
IEXAGVMLVUVKQB-UHFFFAOYSA-N,IEXAGVMLVUVKQB,NS(=O)(=O)c1ccccc1NC(=S)Nc1ccccc1S(N)(=O)=O,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.0
IEXVJACTIFDGKO-UHFFFAOYSA-N,IEXVJACTIFDGKO,O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0609172396361827,0.1459273546934127,0.0
IEYYHPDRNFTJJI-UHFFFAOYSA-N,IEYYHPDRNFTJJI,N#CNC(=Nc1ccccc1)SCc1ccc(C(=O)O)cc1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.0397757142782211
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IFAFCECVQPUVJH-UHFFFAOYSA-N,IFAFCECVQPUVJH,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(C)CC1,geom_drugs,True,batch2,0.927359104156494,0.1226349100470542,0.1226377189159393,0.5845352411270142
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IFDGOEYBKUBECO-UHFFFAOYSA-N,IFDGOEYBKUBECO,COc1ccc(C2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
IFDHPVUYHKWBBF-UHFFFAOYSA-N,IFDHPVUYHKWBBF,CCCN1C(=O)c2ccccc2NC1c1ccc(O)c(OCC)c1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.1591464877128601
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IFJCCPHFKOCIFW-UHFFFAOYSA-N,IFJCCPHFKOCIFW,CNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccs1,geom_drugs,True,batch2,0.8811323046684265,0.0,0.0,0.0
IFJRSAFWRBMUOI-UHFFFAOYSA-N,IFJRSAFWRBMUOI,CCC(Oc1ccccc1)C(=O)NCCCN1CCOCC1,geom_drugs,True,batch2,1.0,0.0260993372648954,0.1335212737321853,0.0
IFKLAQQSCNILHL-QHAWAJNXSA-N,IFKLAQQSCNILHL,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,geom_drugs,True,batch2,1.0,0.1037710383534431,0.1107292398810386,0.7565885782241821
IFMJBHPQPAUJRR-UHFFFAOYSA-N,IFMJBHPQPAUJRR,CCOC(=O)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0004128464788664,0.0472164377570152,0.171429768204689
IFNHLOQJJALAGF-UHFFFAOYSA-N,IFNHLOQJJALAGF,Cc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1,geom_drugs,True,batch2,1.0,0.1455563604831695,0.1455676406621933,0.3351418077945709
IFNZQRRLTADPGF-UHFFFAOYSA-N,IFNZQRRLTADPGF,CCNS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
IFOPSBBKUCWPSA-UHFFFAOYSA-N,IFOPSBBKUCWPSA,O=C(CN1CCCCC1)Nc1ccccc1Oc1ccccc1,geom_drugs,True,batch2,0.8932783007621765,0.0217895284295082,0.0995295792818069,0.5459138751029968
IFQGGAHTPJSUOS-UHFFFAOYSA-N,IFQGGAHTPJSUOS,Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.3405658304691314
IFROUXZTWMUQPG-UHFFFAOYSA-N,IFROUXZTWMUQPG,CSc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1,geom_drugs,True,batch2,1.0,0.0680327266454696,0.1270950436592102,0.5082123279571533
IFSWCUVROCICDI-UHFFFAOYSA-N,IFSWCUVROCICDI,CN1CCC(CNC(=O)Nc2ccccc2)(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0459271818399429,0.0782255753874778,0.5796548128128052
IFTHHVIKAXMTQT-XMHGGMMESA-N,IFTHHVIKAXMTQT,O=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0593945905566215,0.1349172294139862,0.307270348072052
IFTMJNPGJMLAFH-UHFFFAOYSA-N,IFTMJNPGJMLAFH,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCCCC1,geom_drugs,True,batch2,0.8714034557342529,0.0425771176815032,0.068153791129589,0.4829145073890686
IFUYBZODTUOOKR-UHFFFAOYSA-O,IFUYBZODTUOOKR,CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OC,geom_drugs,True,batch2,1.0,0.0349999964237213,0.155206874012947,0.0
IFZHSFXLDNNMOM-UHFFFAOYSA-N,IFZHSFXLDNNMOM,COc1ccc(CN2CCN(c3ncccn3)CC2)c(C)c1C,geom_drugs,True,batch2,1.0,0.0267205573618412,0.0825259163975715,0.0
IGBHXTQLGVRFFX-UHFFFAOYSA-N,IGBHXTQLGVRFFX,O=C(Nc1ccc2c(c1)CN(Cc1ccco1)CC2)C1CCCO1,geom_drugs,True,batch2,1.0,0.1438793838024139,0.1441075950860977,0.3800587058067322
IGCFWHRVLUAMOM-UHFFFAOYSA-N,IGCFWHRVLUAMOM,COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C)cs1)C(F)(F)F,geom_drugs,True,batch2,0.47258260846138,0.00185970030725,0.0247939601540565,0.1944089233875274
IGEFMKNAQJPRFA-YBFXNURJSA-N,IGEFMKNAQJPRFA,COc1cc(/C=N/Nc2ccccn2)ccc1OCC(C)C,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.0
IGFDWKFTWISJQF-UHFFFAOYSA-N,IGFDWKFTWISJQF,CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccccc1Cl,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.1335280090570449
IGFITIBRCPPFTB-UHFFFAOYSA-N,IGFITIBRCPPFTB,CCOC(=O)c1sc2nc(C)nc(NC3CCC(O)CC3)c2c1C,geom_drugs,True,batch2,0.94516521692276,0.0209896825253963,0.0477812252938747,0.6090613007545471
IGIZMOMXCYQAAX-UHFFFAOYSA-N,IGIZMOMXCYQAAX,Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21,geom_drugs,True,batch2,1.0,0.0,0.0,0.7169731259346008
IGJSJSQDHSUTAK-VCHYOVAHSA-N,IGJSJSQDHSUTAK,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(F)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
IGOJKWAEYOPVQD-UHFFFAOYSA-N,IGOJKWAEYOPVQD,CC(C)=CCN1CCN(Cc2ccc3nsnc3c2)CC1CCO,geom_drugs,True,batch2,1.0,0.0798051431775093,0.1390429884195327,0.6241807341575623
IGTLUDLAIIJCHP-UHFFFAOYSA-N,IGTLUDLAIIJCHP,CCOC(=O)N1CCc2c(sc3nc(SC(C)C)n(N)c(=O)c23)C1,geom_drugs,True,batch2,0.9192217588424684,0.0417685583233833,0.0445103719830513,0.6852163672447205
IGTSQBLWOUAGOA-UHFFFAOYSA-N,IGTSQBLWOUAGOA,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2CC1C,geom_drugs,True,batch2,1.0,0.118637628853321,0.1310469955205917,0.8535683155059814
IGUGITXZXOZVEI-UHFFFAOYSA-N,IGUGITXZXOZVEI,O=C(NC(=S)NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.94516521692276,0.1139907464385032,0.135050967335701,0.4655267000198364
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IGVGRNICLSNTAA-UHFFFAOYSA-N,IGVGRNICLSNTAA,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,geom_drugs,True,batch2,1.0,0.0535677038133144,0.0535709671676158,0.4777047038078308
IGVPPRFLTFDATE-UHFFFAOYSA-N,IGVPPRFLTFDATE,CCCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,geom_drugs,True,batch2,0.8535974025726318,1.3755601457887678e-06,0.0467844791710376,0.0
ITSIPQHOTOMCRU-UHFFFAOYSA-N,ITSIPQHOTOMCRU,CCOc1ccccc1N1CN(C2CCCCC2)CNC1=S,geom_drugs,True,batch2,1.0,0.0,0.0,0.4136693775653839
ITVDYLHXQXSRMF-UHFFFAOYSA-N,ITVDYLHXQXSRMF,CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,geom_drugs,True,batch2,0.9711086750030518,0.024991936981678,0.0447078719735145,0.473258912563324
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ITYFHHUQFCMESC-OQLLNIDSSA-N,ITYFHHUQFCMESC,COc1ccccc1N/C=C1/Sc2cc(Cl)ccc2NC1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.6869583129882812
ITYVQBODKFOESK-UHFFFAOYSA-N,ITYVQBODKFOESK,CC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1,geom_drugs,True,batch2,0.9232904314994812,0.0317662470042705,0.123758427798748,0.0
IUFFLARXVMCHAA-UHFFFAOYSA-N,IUFFLARXVMCHAA,COC(=O)CN(C)C(=O)CC1C(=O)NCCN1CC(C)(C)C,geom_drugs,True,batch2,0.8495286703109741,0.0301500912755727,0.0660589262843132,0.6101722121238708
IUFNRUQKRBKPFP-UHFFFAOYSA-N,IUFNRUQKRBKPFP,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1,geom_drugs,True,batch2,0.953302562236786,0.0877748355269432,0.1100509166717529,0.326983630657196
IUGHYWZTMURKAN-DEDYPNTBSA-N,IUGHYWZTMURKAN,Cc1ccc(C)c(/C=N/NC(=S)NCCc2ccccc2)c1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.7055509090423584
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IUHWGWXSXUCYMP-UHFFFAOYSA-N,IUHWGWXSXUCYMP,Cc1ccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(Cl)c1,geom_drugs,True,batch2,1.0,0.0248999986797571,0.0460539162158966,0.4995446801185608
IUKYQHIEPAGFLF-UHFFFAOYSA-N,IUKYQHIEPAGFLF,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,geom_drugs,True,batch2,1.0,9.769865573616698e-05,0.1845197081565857,0.0
IULBNVXXQDEHIA-UHFFFAOYSA-N,IULBNVXXQDEHIA,Cc1cc(C)cc(NC(=O)CN2CCc3ccccc3C2)c1,geom_drugs,True,batch2,0.8973469734191895,0.0076978695578873,0.1514443457126617,0.0
IULMBDJZTBAWQT-UHFFFAOYSA-N,IULMBDJZTBAWQT,CC(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1N,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.7229399681091309
IUMPKKHXRMESGY-UHFFFAOYSA-N,IUMPKKHXRMESGY,O=C(CN1CCCCC1)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch2,0.8195165395736694,4.96453358209692e-05,0.1258968114852905,0.2539768517017364
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IUQGATGMKRAERC-UHFFFAOYSA-N,IUQGATGMKRAERC,O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCCC1,geom_drugs,True,batch2,1.0,0.0834997147321701,0.1363190561532974,0.6163377165794373
IUQYLYYXKZJRJM-MQPNBRSBSA-N,IUQYLYYXKZJRJM,CC1(C)C(CC2OCC(CN3CCCCC3)O2)[C@H]2CC[C@@H]1C2,geom_drugs,True,batch2,1.0,0.0171468444168567,0.1276159286499023,0.1578313410282135
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IUWNVIZFFAAYND-UHFFFAOYSA-N,IUWNVIZFFAAYND,CCCC(=O)NC(=S)Nc1nc(-c2ccc(OC)cc2)cs1,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.5084332227706909
IUXPMIPMLASIDI-UHFFFAOYSA-N,IUXPMIPMLASIDI,Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)NCC1CCCO1,geom_drugs,True,batch2,0.7709025740623474,0.0,0.0,0.2907776832580566
IVBBPUCRCSFDLZ-UHFFFAOYSA-N,IVBBPUCRCSFDLZ,COc1ccc(NC2CS(=O)(=O)CC2NCc2ccccc2)cc1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.0345160253345966
IVHIPLRGVAMLTG-UHFFFAOYSA-N,IVHIPLRGVAMLTG,Cc1occc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
IVICYBOWSBXURO-UHFFFAOYSA-N,IVICYBOWSBXURO,CCNc1nc(NC(C)(C)C)nc(N(CC)n2cnnc2)n1,geom_drugs,True,batch2,0.5504130125045776,0.0,0.0,0.1886078119277954
IVJSEOQGXQYGDY-UHFFFAOYSA-N,IVJSEOQGXQYGDY,Cn1cc(CNCCN2CCCCC2=O)c(-c2cccc(Cl)c2)n1,geom_drugs,True,batch2,1.0,0.0822144746780395,0.1361108869314193,0.3095601201057434
IVKKTHHOCWGGHX-UHFFFAOYSA-N,IVKKTHHOCWGGHX,Cc1ccc(Cl)cc1NC(=S)N1CCC(c2ccccc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2030589133501052
IVLHCENRXRAXEK-UHFFFAOYSA-N,IVLHCENRXRAXEK,CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.7687068581581116
IVMYVAWIWOCGTR-UHFFFAOYSA-N,IVMYVAWIWOCGTR,Cc1cccc(NC(=S)NCCc2ccc3c(c2)OCCO3)c1C,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.14813132584095
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IVQOFBKHQCTVQV-UHFFFAOYSA-O,IVQOFBKHQCTVQV,CC[NH+](CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0271005984395742,0.0799699872732162,0.1488880366086959
IVRGLVBQTOAEGU-UHFFFAOYSA-O,IVRGLVBQTOAEGU,Cc1ccc(S(=O)(=O)N2CCC(N3CC[NH+](C)CC3)CC2)cc1Cl,geom_drugs,True,batch2,1.0,0.1031844913959503,0.1163288131356239,0.5644207000732422
IVUNHUYTLCBANJ-UHFFFAOYSA-N,IVUNHUYTLCBANJ,COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2292749136686325
IVVLDNNTNMUFHJ-UHFFFAOYSA-N,IVVLDNNTNMUFHJ,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.290269672870636
IVZMEVTZCNEYMJ-UHFFFAOYSA-O,IVZMEVTZCNEYMJ,Cc1nc2c3cc(F)ccc3n(CC[NH+]3CCCCC3)c2s1,geom_drugs,True,batch2,0.927359104156494,0.1155652478337287,0.1158387288451194,0.520118236541748
IWDXXTGTBGEVLM-KPSZGOFPSA-N,IWDXXTGTBGEVLM,Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O,geom_drugs,True,batch2,0.7716982960700989,0.0747290775179863,0.1555176675319671,0.0
IWELQSHVPXXCIO-UHFFFAOYSA-N,IWELQSHVPXXCIO,CN(C)C1(CNC(=O)Nc2ccc(Cl)c(Cl)c2)CCCCC1,geom_drugs,True,batch2,1.0,0.0199258960783481,0.0730506628751754,0.8815372586250305
IWGBPRQEMFHACJ-UHFFFAOYSA-N,IWGBPRQEMFHACJ,O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCCC2,geom_drugs,True,batch2,1.0,0.0572589077055454,0.1750381588935852,0.7722647786140442
IWHNJFYYLFNRIG-UHFFFAOYSA-N,IWHNJFYYLFNRIG,COc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1,geom_drugs,True,batch2,0.8932783007621765,0.0356382466852664,0.0459487698972225,0.686055600643158
IWIHIAPXZKRZJV-UHFFFAOYSA-N,IWIHIAPXZKRZJV,CC(C)(C)c1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.3864375948905945
IWJCPXSOMVMPTO-MKMNVTDBSA-N,IWJCPXSOMVMPTO,CCOC(=O)CC(=O)N/N=C/c1c(N)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch2,0.6241747736930847,0.0385555475950241,0.0428622178733348,0.4806179404258728
IWJZMWXXLWXWNA-UHFFFAOYSA-N,IWJZMWXXLWXWNA,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1,geom_drugs,True,batch2,0.9751774072647096,0.0248103644698858,0.0452896915376186,0.4568231701850891
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JBZJSTRRKVRICQ-ZZXKWVIFSA-N,JBZJSTRRKVRICQ,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cnccn1,geom_drugs,True,batch2,0.6679243445396423,0.0,0.0,0.244132399559021
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JCIQEOGHFVAJAJ-UHFFFAOYSA-N,JCIQEOGHFVAJAJ,Cc1c(C(=O)NCCN2CCCC(O)C2)oc2c(F)cccc12,geom_drugs,True,batch2,1.0,0.0502004325389862,0.1452093422412872,0.0
JCJIUUMGVATHPI-UHFFFAOYSA-N,JCJIUUMGVATHPI,COc1ccc(Br)cc1S(=O)(=O)NCCCN1CCOCC1,geom_drugs,True,batch2,1.0,0.107563816010952,0.1167188137769699,0.8728535175323486
JCJYZOLORQHTDS-UHFFFAOYSA-N,JCJYZOLORQHTDS,CCOC(=O)c1c(C)n(C)c2ccc(OCCN(C)C)cc12,geom_drugs,True,batch2,1.0,0.0366902016103267,0.085804209113121,0.1546251326799392
JCLZWUALAGMGNG-UHFFFAOYSA-N,JCLZWUALAGMGNG,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.3788529336452484
JCNBXSCMTYCJSD-UHFFFAOYSA-N,JCNBXSCMTYCJSD,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccn1,geom_drugs,True,batch2,0.8454599976539612,0.0176574382930994,0.043912623077631,0.0754069536924362
JCPIWTOZSRDACY-UHFFFAOYSA-N,JCPIWTOZSRDACY,COc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3310993015766144
JCRRRLPOWKNTDW-UHFFFAOYSA-N,JCRRRLPOWKNTDW,CCCCCc1c(C)nc(N2CCc3ccccc32)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.7907646894454956
JCTOPHRZYRAFTP-UHFFFAOYSA-N,JCTOPHRZYRAFTP,Clc1ccc(CN=C(Nc2ccccc2)NC2CCCCC2)cc1,geom_drugs,True,batch2,0.8592575192451477,0.0299879740923643,0.0461067147552967,0.3656550347805023
JCUFETFRAJGEOW-CMDGGOBGSA-N,JCUFETFRAJGEOW,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)Cc1cccs1,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.7050060629844666
JCUQLBFYUSWHNG-UHFFFAOYSA-N,JCUQLBFYUSWHNG,N#CC1=C(S)N(c2ccc(F)cc2)C(c2ccco2)NC1=O,geom_drugs,True,batch2,0.2950469851493835,0.0,0.0,0.0
JCXXGEORUOJXTQ-UHFFFAOYSA-N,JCXXGEORUOJXTQ,Cc1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1,geom_drugs,True,batch2,1.0,0.0292576216161251,0.1106819808483123,0.0
JCZPTOPPTOWQOQ-UHFFFAOYSA-N,JCZPTOPPTOWQOQ,O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.014679635874927,0.1380548179149627,0.2445067018270492
JCZYFHHWNCHRGK-UHFFFAOYSA-N,JCZYFHHWNCHRGK,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1,geom_drugs,True,batch2,0.9670400023460388,0.0,0.0,0.4892856478691101
JDASVOYLBUGEDX-UHFFFAOYSA-N,JDASVOYLBUGEDX,O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccs1,geom_drugs,True,batch2,1.0,0.0550425797700881,0.118243895471096,0.0
JDBFIVBYRGNWOL-UHFFFAOYSA-N,JDBFIVBYRGNWOL,Cc1ccc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cn2)cc1,geom_drugs,True,batch2,0.8892095685005188,0.0251536928117275,0.0292984321713447,0.4547423720359802
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JDCLNWJYLXPUTD-UHFFFAOYSA-N,JDCLNWJYLXPUTD,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(F)cc1,geom_drugs,True,batch2,0.6679243445396423,0.0,0.0,0.2069567292928695
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JDJXVIDQGFMBLJ-UHFFFAOYSA-O,JDJXVIDQGFMBLJ,CCOCCC[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch2,0.9192217588424684,0.0337727703154087,0.0839208588004112,0.733540415763855
JDLRDFZOHFQIOF-UHFFFAOYSA-N,JDLRDFZOHFQIOF,CCCC(=O)NC(Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.7721186280250549,0.0051823514513671,0.0116845518350601,0.602252721786499
JDLSRXWHEBFHNC-UHFFFAOYSA-N,JDLSRXWHEBFHNC,CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch2,0.9232904314994812,0.0012721355305984,0.0290474407374858,0.0
JDMKKOYOYDCFQV-LDADJPATSA-N,JDMKKOYOYDCFQV,CCOC(=O)CCCc1ccc(/C(C)=N/NC(=S)NC)cc1,geom_drugs,True,batch2,1.0,0.0220121815800666,0.0429968386888504,0.6235758662223816
JDOQGFBLNVPFOA-UHFFFAOYSA-N,JDOQGFBLNVPFOA,O=C(CN1CCN(c2ccccc2F)CC1)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.1171223148703575,0.1386553943157196,0.415904551744461
JDQOVMAMOOVZBM-UHFFFAOYSA-N,JDQOVMAMOOVZBM,CCCCN(C)CCCNC(=O)CC1Oc2ccccc2NC1=O,geom_drugs,True,batch2,0.94516521692276,0.0034641975071281,0.1359060853719711,0.1302439123392105
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JDSLZGVSHXLKQO-UHFFFAOYSA-N,JDSLZGVSHXLKQO,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccco2)CC1,geom_drugs,True,batch2,0.5722878575325012,0.0068320771679282,0.1320782452821731,0.2368619889020919
JDSMDRJDIMAIHD-UHFFFAOYSA-N,JDSMDRJDIMAIHD,COc1ccc2c(c1)C1=C(CC2)C(c2ccc(C)cc2)NC(=S)N1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5928764343261719
JDSOCLFZVCMCRY-UHFFFAOYSA-O,JDSOCLFZVCMCRY,COc1ccc(OC)c(NC(=O)CC[NH+]2CCC(C)CC2)c1,geom_drugs,True,batch2,0.7716982960700989,0.0001880999770946,0.1034347862005233,0.0278408546000719
JDTZAGLGBRRCJT-UHFFFAOYSA-N,JDTZAGLGBRRCJT,CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CCC(O)C3,geom_drugs,True,batch2,0.9670400023460388,0.0153389815241098,0.0473435297608375,0.2735439538955688
JDUCMBYBGXMHJY-UHFFFAOYSA-N,JDUCMBYBGXMHJY,CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccs2)CC1,geom_drugs,True,batch2,0.5463443398475647,0.0208750218152999,0.1274308711290359,0.517120897769928
JDXTYWIAQLDZER-UHFFFAOYSA-N,JDXTYWIAQLDZER,COc1ccccc1Nc1nc(N)nc(CN2CCCCCC2)n1,geom_drugs,True,batch2,1.0,0.0566458627581596,0.130683347582817,0.67393958568573
JDYCICJALHBSHQ-UHFFFAOYSA-O,JDYCICJALHBSHQ,CC(C[NH+]1CCCCC1)OC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch2,1.0,0.0706274881958961,0.0709776431322097,0.5394060015678406
JDYXFMUXYCXJMQ-UHFFFAOYSA-N,JDYXFMUXYCXJMQ,COc1ccc(NC(=S)N2CCCCC2c2cccnc2)cc1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.1272192299365997
JDZUVFBVAMBPEP-UHFFFAOYSA-N,JDZUVFBVAMBPEP,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
JEBDQPSYGBYXBQ-QGOAFFKASA-N,JEBDQPSYGBYXBQ,CN1CCN(/C=N/c2c(C#N)cnn2-c2ccccc2)CC1,geom_drugs,True,batch2,0.7798356413841248,0.0660334825515747,0.1458636224269867,0.0
JEBNHROQOLOTBV-UHFFFAOYSA-N,JEBNHROQOLOTBV,COc1ccccc1N1CCN(Cc2cccc(OC)c2O)CC1,geom_drugs,True,batch2,1.0,0.1172479018568992,0.1211724802851677,0.6793698072433472
JECCPFFOZKIMAO-UHFFFAOYSA-N,JECCPFFOZKIMAO,Cc1cc(OCC(=O)NC2CCN(C)CC2)ccc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.1300299018621444,0.1346852630376815,0.7411868572235107
JEDOKSRNJYCYSV-UHFFFAOYSA-N,JEDOKSRNJYCYSV,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
JEEPBTWHGGAFCL-UHFFFAOYSA-O,JEEPBTWHGGAFCL,COc1ccc(C[NH2+]CCc2ccc(Cl)cc2)c(OC)c1OC,geom_drugs,True,batch2,1.0,0.137285366654396,0.1469739079475402,0.5628050565719604
JEFNDTXEEJIKII-UHFFFAOYSA-N,JEFNDTXEEJIKII,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0612978413701057,0.1373745650053024,0.0
JEIGLUDPIDMVLU-UHFFFAOYSA-N,JEIGLUDPIDMVLU,CCc1c(C)sc(NC(=S)NC(C)C2CCCO2)c1C(=O)OC,geom_drugs,True,batch2,0.8754721879959106,0.0162862762808799,0.0479360371828079,0.5843403935432434
JEKLRUHIAPGZEG-UHFFFAOYSA-N,JEKLRUHIAPGZEG,Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1,geom_drugs,True,batch2,1.0,0.1243108287453651,0.1304223388433456,0.8503976464271545
JELXXKVFQGTPND-UHFFFAOYSA-N,JELXXKVFQGTPND,COc1cc(C(=O)NC(=S)Nc2nccs2)cc(OC)c1OC,geom_drugs,True,batch2,0.3469339311122894,0.0,0.0,0.1055857241153717
JEMTWDLGKLDSJI-UHFFFAOYSA-N,JEMTWDLGKLDSJI,O=C(CN1CCN(c2ncccn2)CC1)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0342662818729877,0.1306642442941665,0.1359985619783401
JENDXUQVOYTXAD-UHFFFAOYSA-N,JENDXUQVOYTXAD,Cc1cccc(NCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C,geom_drugs,True,batch2,1.0,0.0001560627715662,0.043843425810337,0.0805680751800537
JEOAQTNLXBCMAF-UHFFFAOYSA-N,JEOAQTNLXBCMAF,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)c(Cl)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
JERFSNBUZIQBCL-UHFFFAOYSA-N,JERFSNBUZIQBCL,COc1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1,geom_drugs,True,batch2,1.0,0.0328075774013996,0.1057760640978813,0.9739647507667542
JESAYHKOBLPFKF-UHFFFAOYSA-N,JESAYHKOBLPFKF,CCCCC(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.543444812297821
JESXXJDWYDIVFK-UHFFFAOYSA-N,JESXXJDWYDIVFK,O=[N+]([O-])c1ccc(C(O)CNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.0
JETNPWIMHULIBO-UHFFFAOYSA-N,JETNPWIMHULIBO,O=C(CCc1ccccc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.1378638595342636,0.1379372924566269,0.7406071424484253
JEUJJWQYXKPAKN-UZYVYHOESA-N,JEUJJWQYXKPAKN,COC(=O)/C(=N/Nc1ccc(C)cc1)N1CCCc2ccccc21,geom_drugs,True,batch2,0.7716982960700989,0.0045526986941695,0.0476808995008468,0.2941491901874542
JEWJHTTZILLULZ-UHFFFAOYSA-N,JEWJHTTZILLULZ,O=C1c2ccccc2C(=O)c2c1cccc2N(CCO)CCO,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.3798406720161438
JEWNHEWDQGXKSB-UHFFFAOYSA-N,JEWNHEWDQGXKSB,c1ccc(Oc2cccc(OCCCCN3CCCC3)c2)cc1,geom_drugs,True,batch2,1.0,0.0089695826172828,0.0890481621026992,0.2110339105129242
JEXNGXDZDIAILR-UHFFFAOYSA-O,JEXNGXDZDIAILR,CCOc1cccc(C[NH2+]CCO)c1OCc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,0.9686915278434752,0.0454328805208206,0.1464245170354843,0.3364919126033783
JEYRGHGYBAVUFD-UHFFFAOYSA-N,JEYRGHGYBAVUFD,CC1CCCCN1CCCNc1c(C=O)c(=O)[nH]c2ccccc12,geom_drugs,True,batch2,1.0,0.0382610037922859,0.1194589734077453,0.790643572807312
JFCDMGGMCUKHST-UHFFFAOYSA-N,JFCDMGGMCUKHST,Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1,geom_drugs,True,batch2,1.0,0.0166582502424716,0.095955342054367,0.0
JFCSHXMHEAGXLU-UHFFFAOYSA-N,JFCSHXMHEAGXLU,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNC(=O)C(N)=O,geom_drugs,True,batch2,0.8235852122306824,1.5077044963618391e-06,0.0463177412748336,0.0523240603506565
JFDYZSOIOOLMNI-OMCISZLKSA-N,JFDYZSOIOOLMNI,CN(C)/C=N/c1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1,geom_drugs,True,batch2,0.7416861057281494,0.0043518133461475,0.0111004123464226,0.4908253848552704
JFFYBEQHEOZHTD-NBVRZTHBSA-N,JFFYBEQHEOZHTD,CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCS(=O)(=O)C1,geom_drugs,True,batch2,0.7336087822914124,0.0013331354130059,0.0350882485508918,0.079023577272892
JFIBVDBTCDTBRH-REZTVBANSA-N,JFIBVDBTCDTBRH,CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch2,1.0,0.1060784235596656,0.1182429939508438,0.9256531000137328
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JNJQPGQRNYZXRG-UHFFFAOYSA-N,JNJQPGQRNYZXRG,CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.595607340335846
JNLRHJSRCGDGQG-UHFFFAOYSA-N,JNLRHJSRCGDGQG,Cc1nc(C(F)(F)F)c(C(=O)N/N=C(\N)c2cccnc2)s1,geom_drugs,True,batch2,0.6942881941795349,0.0462048351764678,0.092433713376522,0.0
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JOXSFRTWDJVKNF-YUZLPWPTSA-O,JOXSFRTWDJVKNF,CC(O)[C@@H](C(=O)N1CCNCC1)n1cc(CCCC[NH3+])nn1,geom_drugs,True,batch2,1.0,0.0734527111053466,0.1497707366943359,0.0
JOZRJGRRCAZKBP-UHFFFAOYSA-N,JOZRJGRRCAZKBP,CCN1CCN(C(C(=O)NC2CCCC2)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,0.8333140015602112,0.021799286827445,0.1288450807332992,0.0
JPDKWVZBUPZJDP-UHFFFAOYSA-N,JPDKWVZBUPZJDP,CCCCNc1ccc(C(=O)Nc2cccc(C)n2)cc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0,0.0,0.3561300933361053
JPGFOPYWBGFBLX-UHFFFAOYSA-N,JPGFOPYWBGFBLX,Cc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2384540885686874
JPJHQIMXDXGPMZ-UHFFFAOYSA-N,JPJHQIMXDXGPMZ,O=C(Cc1ccc(F)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch2,1.0,0.0049068205989897,0.1852712482213974,0.29405477643013
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JPQSTVBJNUOSSC-UHFFFAOYSA-N,JPQSTVBJNUOSSC,CN(C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,geom_drugs,True,batch2,1.0,0.0665296539664268,0.1126459538936615,0.2716594040393829
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JPURAYRMIBQZRY-UHFFFAOYSA-O,JPURAYRMIBQZRY,Cc1ccccc1C(OCC[NH+](C(C)C)C(C)C)c1ccccc1,geom_drugs,True,batch2,1.0,0.0053594280034303,0.0884745717048645,0.4705825448036194
JPUUTYUDSJWQEF-PEZBUJJGSA-N,JPUUTYUDSJWQEF,N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/S)Nc1ccccc1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.2989363968372345
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JWYJYJWDFHHNRC-ZFQGXMPGSA-N,JWYJYJWDFHHNRC,CN(C)c1ccc(N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6101589202880859
KUTWZXZBMQCIMM-UHFFFAOYSA-N,KUTWZXZBMQCIMM,FC(F)(F)c1ccc2c(c1)NP(=S)(N1CCOCC1)c1nccn1-2,geom_drugs,True,batch2,0.7461751699447632,0.0591389052569866,0.0767905563116073,0.450766772031784
KUUDCXGUWLYZPK-UHFFFAOYSA-N,KUUDCXGUWLYZPK,CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,geom_drugs,True,batch2,1.0,0.0009400843409821,0.1756169348955154,0.2895231544971466
KUWCUCUJPXRTBK-UHFFFAOYSA-N,KUWCUCUJPXRTBK,Cc1ccc(NC2c3ncccc3C(=O)N2C2CCCCC2)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.3076927363872528
LKBRXLLEVKIBLH-UHFFFAOYSA-N,LKBRXLLEVKIBLH,CCc1[nH]nc(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
LKCZVVICHYTTFG-UHFFFAOYSA-N,LKCZVVICHYTTFG,CCOc1ccccc1NC(=O)C1CC(=O)n2ncnc2N1,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.1123396977782249
LKECPCGNMHWOHY-UHFFFAOYSA-O,LKECPCGNMHWOHY,CCC(C([NH3+])=NCCc1ccc(OC)c(OC)c1)c1ccccc1,geom_drugs,True,batch2,1.0,0.1102371141314506,0.1374702453613281,0.5312885046005249
LKESMAAVRLRSPF-UHFFFAOYSA-N,LKESMAAVRLRSPF,O=C(CC1CCCC1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
LKFMODNHNRMNJU-UHFFFAOYSA-N,LKFMODNHNRMNJU,Cc1cccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.3816379606723785
LKLOFDVJENKKDX-UHFFFAOYSA-N,LKLOFDVJENKKDX,O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.3460651636123657
LKSAZHYQFHXVBD-UHFFFAOYSA-O,LKSAZHYQFHXVBD,CC(C)(C)c1ccc(OCC(=O)NCC[NH+]2CCCC2)cc1,geom_drugs,True,batch2,1.0,0.0268353801220655,0.1106031537055969,0.3852995932102203
LKSVCIZTFNRRMT-RQZCQDPDSA-N,LKSVCIZTFNRRMT,COc1cccc(/C=N/NC(=S)NCc2ccco2)c1OC,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.0
LKVLOUPJJQVJHS-UHFFFAOYSA-N,LKVLOUPJJQVJHS,COc1ccc(N2C(=O)CC(NNC(=O)c3ccco3)C2=O)cc1,geom_drugs,True,batch2,0.9192217588424684,0.0016553531168028,0.0447300225496292,0.0
LKWCJCYQYFZSQT-UHFFFAOYSA-N,LKWCJCYQYFZSQT,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3789184093475342
LLAWTBLIBJUONA-UHFFFAOYSA-O,LLAWTBLIBJUONA,OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1C[NH+]2CCC1CC2,geom_drugs,True,batch2,1.0,0.0756185203790664,0.152213841676712,0.0
LLKNJUWGIBHQFW-UHFFFAOYSA-N,LLKNJUWGIBHQFW,O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0114390412345528,0.1413938701152801,0.2002370357513427
LLLBEKZVWWQWAQ-UHFFFAOYSA-N,LLLBEKZVWWQWAQ,COCc1cc(CN2CCN(C)CC2)c(O)c2ncccc12,geom_drugs,True,batch2,1.0,0.1247351542115211,0.1247701495885849,0.0
LLNUVHJGJJANEG-UHFFFAOYSA-N,LLNUVHJGJJANEG,N/C(=N\OC(=O)CCC1CCCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.6201061010360718,0.0029183668084442,0.0436605550348758,0.4703674018383026
LLPGQOJUSXJAJH-XBXARRHUSA-O,LLPGQOJUSXJAJH,O=C(c1ccco1)N1CC[NH+](C/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.1238802224397659,0.1311493664979934,0.5947509407997131
LLPXRNHIXGARPK-UHFFFAOYSA-N,LLPXRNHIXGARPK,CCOc1ccccc1NC(=S)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3033798336982727
LLWBZGOISSXWHX-UHFFFAOYSA-N,LLWBZGOISSXWHX,Cc1ccc(NC(=S)NNC(=O)C2CC2c2ccc(C)cc2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.4209112226963043
LLXNZOXXRXBPLI-UHFFFAOYSA-N,LLXNZOXXRXBPLI,CCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0338270887732505,0.118371695280075,0.0
LLXVBUCFZAKJMD-UHFFFAOYSA-N,LLXVBUCFZAKJMD,Cc1ccc(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1C,geom_drugs,True,batch2,0.6241747736930847,0.0218971166759729,0.0438164360821247,0.0
LMBJMGRJFVFATD-VAWYXSNFSA-N,LMBJMGRJFVFATD,O=C(/C=C/c1ccccc1)NC(=S)NNS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.1219338998198509
LMBROFMDQOXBNM-UHFFFAOYSA-N,LMBROFMDQOXBNM,O=C(CN1CCN(c2cccc(Cl)n2)CC1)N1CC(O)CO1,geom_drugs,True,batch2,1.0,0.0600252039730548,0.0771989822387695,0.8839926719665527
LMERAXUOVUHKGC-UHFFFAOYSA-N,LMERAXUOVUHKGC,CCOC(=O)c1cc(C#N)c(N2CCCNCC2)nc1C(F)(F)F,geom_drugs,True,batch2,0.9715290665626526,0.0215115807950496,0.0797541067004203,0.1520823538303375
LMGIGNXABOUWPF-UHFFFAOYSA-N,LMGIGNXABOUWPF,CCOC(CNc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C)OCC,geom_drugs,True,batch2,0.7238799929618835,0.0209254045039415,0.0465107634663581,0.0
LMKKHCNOZUYZJB-UHFFFAOYSA-N,LMKKHCNOZUYZJB,COC(=O)c1sc(S(=O)(=O)NCCCN(C)C)c(C(=O)OC)c1C,geom_drugs,True,batch2,0.6801304221153259,0.0142933279275894,0.0706724897027015,0.0
LMLXCQUPUNFYRB-UHFFFAOYSA-O,LMLXCQUPUNFYRB,CC(C(=O)NCC1(c2ccccc2)CCOCC1)[NH+]1CCOCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
LMOJKIYTTKVIHC-XDHOZWIPSA-N,LMOJKIYTTKVIHC,CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5609737038612366
LMPYIFVYUWGIHC-UHFFFAOYSA-N,LMPYIFVYUWGIHC,O=C(NC1CCCCC1)c1ccc(CNc2ccccc2)o1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6438965201377869
LMTDGZRXGIDDOY-UHFFFAOYSA-N,LMTDGZRXGIDDOY,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.3664354383945465
LMUVRXJUPIHWKA-UHFFFAOYSA-N,LMUVRXJUPIHWKA,CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1,geom_drugs,True,batch2,1.0,0.0157753285020589,0.0474776029586792,0.1887502819299698
LMWLXPZXZTZSNA-UHFFFAOYSA-N,LMWLXPZXZTZSNA,O=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0100474953651428,0.0411518327891826,0.2874982059001922
LNBAWWJKTKKANZ-UHFFFAOYSA-N,LNBAWWJKTKKANZ,Cc1ccc(C23CC4CC(CC(NC(=O)NN)(C4)C2)C3)cc1,geom_drugs,True,batch2,1.0,0.0019846551585942,0.0396259240806102,0.3488167524337768
LNBVFVNCNKZBRN-UHFFFAOYSA-N,LNBVFVNCNKZBRN,CCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,geom_drugs,True,batch2,0.7020052075386047,0.0187668297439813,0.0860383287072181,0.2322205752134323
LNCUXAQLYCWHBZ-UHFFFAOYSA-N,LNCUXAQLYCWHBZ,CN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,geom_drugs,True,batch2,1.0,0.1171604618430137,0.1388040035963058,0.6407977342605591
LNEFWEVPXMONGI-UHFFFAOYSA-N,LNEFWEVPXMONGI,NC(=O)C1(N2CCCCC2)CCN(C(=O)NC2CCCCC2)CC1,geom_drugs,True,batch2,1.0,0.0245599970221519,0.0504001788794994,0.9064877033233644
LNEPHJDEGGSBDP-UHFFFAOYSA-N,LNEPHJDEGGSBDP,O=C(NCCNc1ccccc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.3819722235202789
LNEZRLXAIAJLMI-UHFFFAOYSA-N,LNEZRLXAIAJLMI,C=CCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,geom_drugs,True,batch2,1.0,0.0201955158263444,0.0467670708894729,0.0
LNGLAVNYIGVDPC-UHFFFAOYSA-N,LNGLAVNYIGVDPC,Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,geom_drugs,True,batch2,0.7076653242111206,0.0,0.0,0.2846575975418091
LNIVKEZMQMFOIO-UHFFFAOYSA-N,LNIVKEZMQMFOIO,CN1CCC(OC(=O)c2cc3cc(Br)ccc3oc2=O)CC1,geom_drugs,True,batch2,1.0,0.0390774980187416,0.0701925531029701,0.4141477644443512
LNODDWDJEMYDND-UHFFFAOYSA-N,LNODDWDJEMYDND,Cc1cc(C)c(S(=O)(=O)NCCCN2CCOCC2)cc1Br,geom_drugs,True,batch2,1.0,0.0179772768169641,0.1057594791054725,0.0
LNQHVRCKKKMURC-UHFFFAOYSA-N,LNQHVRCKKKMURC,CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1,geom_drugs,True,batch2,0.8495286703109741,0.0212819129228591,0.0492334179580211,0.0
LNRVLZVUMSYSLA-UHFFFAOYSA-N,LNRVLZVUMSYSLA,Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(C)c1=O,geom_drugs,True,batch2,0.9410965442657472,0.018302408978343,0.0449453145265579,0.2098112255334854
LNTHMGXCMJVKFO-VCHYOVAHSA-N,LNTHMGXCMJVKFO,CCOC(=O)C/C(C)=N/NC(=O)CNc1cccc(Cl)c1C,geom_drugs,True,batch2,0.8852009773254395,0.0,0.0,0.166411891579628
LNWNSZQYKALKJS-UHFFFAOYSA-N,LNWNSZQYKALKJS,CCCCCCCCS(=O)c1sc2nc3c(cc2c1N)CCCC3,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.1919228136539459
LNYMJMGDLOPINF-BQYQJAHWSA-N,LNYMJMGDLOPINF,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.2043672651052475
LNYPMXZONAVEOY-UHFFFAOYSA-O,LNYPMXZONAVEOY,CCc1ccccc1[NH2+]C1=NCC(=O)N1Cc1ccc(OC)cc1,geom_drugs,True,batch2,1.0,0.0191387794911861,0.0460926331579685,0.2766900360584259
LNZPLJSDAXOPFX-UHFFFAOYSA-N,LNZPLJSDAXOPFX,CCn1c(C)c(C(C)=O)c(N2CCC(C(N)=O)CC2)nc1=S,geom_drugs,True,batch2,1.0,0.0,0.0,0.4387486279010772
LOAVLVYGYCOWPU-UHFFFAOYSA-N,LOAVLVYGYCOWPU,CCOC(=O)c1ccc(-n2ncc(C(=O)OCC)c2N)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0404565595090389,0.0467467345297336,0.4892195761203766
LOCIGFDPZFJXFT-UHFFFAOYSA-O,LOCIGFDPZFJXFT,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCC[NH+](C)C)cc12,geom_drugs,True,batch2,1.0,0.0511661656200885,0.1033230647444725,0.0
LOCVBHFHSSMDTC-UHFFFAOYSA-N,LOCVBHFHSSMDTC,CC(C)N1CCN(Cc2cccn2-c2cccnc2)CC1CCO,geom_drugs,True,batch2,0.7457547783851624,0.0617755018174648,0.0981327667832374,0.4808526635169983
LOENJXIMEGQTNI-UHFFFAOYSA-N,LOENJXIMEGQTNI,COc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccnc1,geom_drugs,True,batch2,0.9151530861854552,0.0,0.0,0.507295548915863
LOLYAWJJLWNGPU-UHFFFAOYSA-N,LOLYAWJJLWNGPU,COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C)CC1,geom_drugs,True,batch2,1.0,2.001365646719933e-05,0.142104685306549,0.0
LOQMXCXHODKEKF-UHFFFAOYSA-O,LOQMXCXHODKEKF,COC(=O)c1c(NC(C)=O)sc2c1CC[NH+](Cc1ccccc1)C2,geom_drugs,True,batch2,1.0,0.0049223620444536,0.0878528878092765,0.1953386217355728
LOSCDTRQVBWMKQ-UHFFFAOYSA-N,LOSCDTRQVBWMKQ,CC(C)CCN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,geom_drugs,True,batch2,0.9711086750030518,0.0297456290572881,0.1278197318315506,0.3624476194381714
LOUPRKONTZGTKE-AFHBHXEDSA-N,LOUPRKONTZGTKE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,0.7757669687271118,0.1114278435707092,0.1159825176000595,0.7482927441596985
LOUPRKONTZGTKE-LHHVKLHASA-O,LOUPRKONTZGTKE,C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,0.7457547783851624,0.0025556930340826,0.144835963845253,0.0595384128391742
LOUPRKONTZGTKE-UHFFFAOYSA-O,LOUPRKONTZGTKE,C=CC1C[NH+]2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,1.0,0.1368086189031601,0.1438076347112655,0.6759371161460876
LOUPRKONTZGTKE-VOMFEXJBSA-N,LOUPRKONTZGTKE,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,1.0,0.0308863390237092,0.1444302350282669,0.0
LOUPRKONTZGTKE-WZBLMQSHSA-O,LOUPRKONTZGTKE,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,1.0,0.0308863390237092,0.1444302350282669,0.0
LOUPRKONTZGTKE-ZHEWUBEISA-O,LOUPRKONTZGTKE,C=C[C@@H]1C[NH+]2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,1.0,0.0638622194528579,0.1367579698562622,0.1930208355188369
LOWAPHXTKWFKIU-UHFFFAOYSA-N,LOWAPHXTKWFKIU,Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)o1,geom_drugs,True,batch2,1.0,0.0132593475282192,0.0439780764281749,0.2202285081148147
LOZMAUVVWDBWMB-UHFFFAOYSA-N,LOZMAUVVWDBWMB,Cc1ccccc1-c1ccc(CN2CCN(C)C(CCO)C2)cc1,geom_drugs,True,batch2,1.0,0.0626024529337883,0.1375792473554611,0.0
LOZNUSRYBQAASV-UHFFFAOYSA-N,LOZNUSRYBQAASV,Cc1c(Cl)cccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,geom_drugs,True,batch2,0.8333140015602112,0.0059971734881401,0.1336476951837539,0.0
LPDLXMOYYAIUBL-UHFFFAOYSA-N,LPDLXMOYYAIUBL,O=C(Nc1cc(Cl)cc(Cl)c1)C(NCCO)c1ccccc1,geom_drugs,True,batch2,0.3988208770751953,0.0584255009889602,0.1253178119659423,0.3060832321643829
LPFGWSRDJVSZKN-UHFFFAOYSA-O,LPFGWSRDJVSZKN,CCCC[NH2+]Cc1cc(Br)c(OCc2cccs2)c(OC)c1,geom_drugs,True,batch2,1.0,0.0003205428947694,0.1355831623077392,0.0
LPLHISIAAPYRSG-UHFFFAOYSA-N,LPLHISIAAPYRSG,CC(C)Oc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1924731880426406
LPOLGRFDIFKGEE-UHFFFAOYSA-N,LPOLGRFDIFKGEE,CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,geom_drugs,True,batch2,1.0,0.0194253847002983,0.0812083333730697,0.0
LPPWHJXJKQPRQL-UHFFFAOYSA-O,LPPWHJXJKQPRQL,CN(C)S(=O)(=O)c1ccc(C(=O)OC2CCC[NH+](C)C2)cc1,geom_drugs,True,batch2,1.0,0.0411400832235813,0.0844495221972465,0.0
LPWAULMQYSGMEX-UHFFFAOYSA-N,LPWAULMQYSGMEX,S=C(NC1CCCCC1)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3839103877544403
LPWFEDGLJDFTSH-MDWZMJQESA-N,LPWFEDGLJDFTSH,O=C1OC(/C(=C\Nc2cc(Cl)ccc2O)[N+](=O)[O-])c2ccccc21,geom_drugs,True,batch2,0.8333140015602112,0.0185773503035306,0.0568419396877288,0.4598472416400909
LPXYGVAQIOTYKW-UHFFFAOYSA-N,LPXYGVAQIOTYKW,CN1/C(=C\C=[N+](C)c2ccccc2)C(C)(C)c2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.598925769329071
LPYJMGCDGWUASB-UHFFFAOYSA-N,LPYJMGCDGWUASB,CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.3613934814929962
LQATXTUALLIZHD-UHFFFAOYSA-N,LQATXTUALLIZHD,COc1ccc(NC2CCCN(C(=O)CCN3CCCO3)C2)cc1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.059502575546503
LQAVGONZGDEMMY-UHFFFAOYSA-N,LQAVGONZGDEMMY,NNC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0245302319526672,0.0619722008705139,0.6921625137329102
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LVASCWIMLIKXLA-CABCVRRESA-N,LVASCWIMLIKXLA,O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,geom_drugs,True,batch2,1.0,0.0085860919207334,0.1487833708524704,0.0
LVDVVBGFVFGWHY-UHFFFAOYSA-N,LVDVVBGFVFGWHY,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,geom_drugs,True,batch2,0.8714034557342529,0.03100904263556,0.0490891858935356,0.5002619028091431
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LVGGFOXOVWQYJG-UHFFFAOYSA-N,LVGGFOXOVWQYJG,O=C(c1ccc(F)cc1)C1CCN(C(=S)NCC2CCCO2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7046768069267273
LVGPCKYLFFFSIU-UHFFFAOYSA-O,LVGPCKYLFFFSIU,COc1cccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1,geom_drugs,True,batch2,1.0,0.0097506130114197,0.093242309987545,0.1312152594327926
LVHTUQSUYMWMGX-UHFFFAOYSA-O,LVHTUQSUYMWMGX,CC(=O)OC1(Cc2ccccc2)C[NH+]2CCC1c1ccccc12,geom_drugs,True,batch2,1.0,0.0304265785962343,0.0873637571930885,0.0
LVKJCTLMQYHIII-UHFFFAOYSA-N,LVKJCTLMQYHIII,NS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.6587444543838501
LVKPSJYPXBVNCF-UHFFFAOYSA-N,LVKPSJYPXBVNCF,CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(N)ccc21,geom_drugs,True,batch2,0.7676295638084412,0.0,0.0,0.743830680847168
LVLWIIQGCKVQCF-UHFFFAOYSA-N,LVLWIIQGCKVQCF,Nc1cccc2c1C(=O)N(C(=O)c1cc(Br)ccc1Cl)C2=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.3433936834335327
LVNZMKRPSOCWKE-UHFFFAOYSA-O,LVNZMKRPSOCWKE,COCCOCC(O)CN1CC[NH+](c2ccc(C)cc2)CC1,geom_drugs,True,batch2,1.0,0.0975963845849037,0.1111745312809944,0.756803572177887
LVOGOCJFCUYRJW-UHFFFAOYSA-N,LVOGOCJFCUYRJW,CCN(CC)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.0616193078458309
LVQRDBUVPTWWCF-LICLKQGHSA-N,LVQRDBUVPTWWCF,O=C(CNc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.7562921047210693
LVRAITWSCKVRDF-UHFFFAOYSA-N,LVRAITWSCKVRDF,Cc1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.3394547402858734
LVRGXZZAWTVKTA-UHFFFAOYSA-N,LVRGXZZAWTVKTA,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.0
LVRJAAYFABGRLJ-UHFFFAOYSA-N,LVRJAAYFABGRLJ,Cc1nc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1,geom_drugs,True,batch2,0.845880389213562,0.027647266164422,0.0279778148978948,0.4550845921039581
LVRJYOIKHPLLSZ-UHFFFAOYSA-N,LVRJYOIKHPLLSZ,O=CN(CCN(C=O)CN1CCCCC1)CN1CCCCC1,geom_drugs,True,batch2,1.0,0.0665733143687248,0.1382473558187484,0.0
LVSJROUQVIAFST-UHFFFAOYSA-O,LVSJROUQVIAFST,CC[NH+](CC)CCOc1nc(C)nc2c1oc1ccccc12,geom_drugs,True,batch2,0.86733478307724,0.0774239972233772,0.1175063028931617,0.7918587923049927
LVUNXLQSNWTIHG-UHFFFAOYSA-N,LVUNXLQSNWTIHG,Cc1ccc(C2CC3CCC(C2)N3Cc2ccccc2F)cc1,geom_drugs,True,batch2,1.0,0.1322945058345794,0.1324513554573059,0.6875821352005005
LVVVWJLQYOQHGY-UHFFFAOYSA-N,LVVVWJLQYOQHGY,Cc1ccc(/C(N)=N/OC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch2,0.94516521692276,0.0215006452053785,0.0471569783985614,0.0
LVWDGRHUAJXZKL-UDWIEESQSA-N,LVWDGRHUAJXZKL,C/C(=N\NC(=S)Nc1ccccc1)C1Cc2ccccc2C(=O)O1,geom_drugs,True,batch2,1.0,0.0199038181453943,0.0425788946449756,0.6170437335968018
LVYDELZFKNPPPV-UHFFFAOYSA-N,LVYDELZFKNPPPV,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.4567014873027801
LVYXOTFOSSEBLW-UHFFFAOYSA-N,LVYXOTFOSSEBLW,CC(=O)c1ccc(N2CCN(C(=S)NCCCN(C)C)CC2)cc1,geom_drugs,True,batch2,1.0,0.0003844301390927,0.1407417804002761,0.0
LWAKHHWPJTVHFQ-UHFFFAOYSA-N,LWAKHHWPJTVHFQ,COc1ccc(NC2CCCN(C(=O)CCn3cccn3)C2)cc1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.5632967948913574
LWARZHCBOZLZEI-UHFFFAOYSA-N,LWARZHCBOZLZEI,CC1Cc2ccccc2N1CC(=O)Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.5115908980369568
LWBZVRUFDRCWEP-UHFFFAOYSA-N,LWBZVRUFDRCWEP,CN1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1,geom_drugs,True,batch2,1.0,0.0476822443306446,0.138092502951622,0.1988245844841003
LWDQYUXLCIKSPU-IBGZPJMESA-N,LWDQYUXLCIKSPU,S=C1NC[C@H](Cc2cccc3ccccc23)N1CC1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
LWDTUJMKPIIVAQ-UHFFFAOYSA-N,LWDTUJMKPIIVAQ,OCCN(CC#CCn1c2ccccc2c2ccccc21)CCO,geom_drugs,True,batch2,1.0,0.0,0.0,0.7543073296546936
LWFKHQKALBEEOQ-UHFFFAOYSA-N,LWFKHQKALBEEOQ,N=C(N)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O,geom_drugs,True,batch2,0.949233889579773,0.035784013569355,0.0422603972256183,0.3797259032726288
LWHZXHXWPGGLJN-UHFFFAOYSA-N,LWHZXHXWPGGLJN,Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C,geom_drugs,True,batch2,0.86733478307724,0.0,0.0,0.2044545114040374
LWICIUXSYAKXRD-UHFFFAOYSA-N,LWICIUXSYAKXRD,CCCOc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7862154841423035
LWIFXZQVDGGALR-UHFFFAOYSA-N,LWIFXZQVDGGALR,COCCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,geom_drugs,True,batch2,0.676061749458313,0.0047653098590672,0.0545106269419193,0.3467674553394317
LWJCPHYISVLVAT-UHFFFAOYSA-N,LWJCPHYISVLVAT,O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.103765919804573,0.1446403712034225,0.5861233472824097
LWJFMESFTFRMBE-UHFFFAOYSA-N,LWJFMESFTFRMBE,O=C(COc1ccccc1)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.0
LWJGQEMCXCVVPG-KRWDZBQOSA-N,LWJGQEMCXCVVPG,CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(Cc2ccccc2)CCC1=O,geom_drugs,True,batch2,1.0,0.0535664856433868,0.1204680278897285,0.0
LWLKKOVCOWEYDI-UHFFFAOYSA-N,LWLKKOVCOWEYDI,CC(C)(C)c1cc(CN(CCO)CCO)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch2,0.676061749458313,0.0357751995325088,0.120422825217247,0.0
LWLSVCFJVFVSIP-UHFFFAOYSA-N,LWLSVCFJVFVSIP,CCn1c(O)c(C=NCCN2CCOCC2)c(=O)n(CC)c1=S,geom_drugs,True,batch2,1.0,0.0,0.0,0.371753454208374
LWLUTXFFXVFYMD-UHFFFAOYSA-N,LWLUTXFFXVFYMD,Cc1ccccc1CN(C)C(C)C(=O)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0174326840788126
LWLWWVULVLBARG-UHFFFAOYSA-N,LWLWWVULVLBARG,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,0.6079601049423218,0.0040694745257496,0.0471752323210239,0.5341439843177795
LWPXJPFOEPMIRG-UHFFFAOYSA-N,LWPXJPFOEPMIRG,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,0.8454599976539612,0.0188515167683362,0.1528120636940002,0.4697953462600708
LWQDKRRUELJQKU-UHFFFAOYSA-N,LWQDKRRUELJQKU,OC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCS2,geom_drugs,True,batch2,0.8454599976539612,0.0123598342761397,0.0570940636098384,0.2120339423418045
LWQIGAPFPHBXGY-UHFFFAOYSA-N,LWQIGAPFPHBXGY,COc1ccccc1NC(=S)NNC(=O)c1ccc(O)cc1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.4842830896377563
LWQWUEGBUXNATO-UHFFFAOYSA-O,LWQWUEGBUXNATO,CN1CC[NH+](CC(O)Cn2c3ccccc3c3ccccc32)CC1,geom_drugs,True,batch2,0.953302562236786,0.1051990017294883,0.1240336075425148,0.0
LWQZLAMXGZTLMM-UHFFFAOYSA-N,LWQZLAMXGZTLMM,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.2418770492076873
LWSCMNNJVIMFRK-UHFFFAOYSA-N,LWSCMNNJVIMFRK,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1sccc1C,geom_drugs,True,batch2,0.8454599976539612,0.0236576199531555,0.0476320646703243,0.6391834020614624
LWTNLTMWHJQZKP-UHFFFAOYSA-N,LWTNLTMWHJQZKP,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccncc1,geom_drugs,True,batch2,1.0,0.0196870975196361,0.0455026775598526,0.0
LWUHBOOSZNTMQV-UHFFFAOYSA-N,LWUHBOOSZNTMQV,CCCCOc1ccc(C(=O)CCNC(C(=O)O)C(C)CC)cc1,geom_drugs,True,batch2,1.0,0.0009656650363467,0.1176190748810768,0.0
LWULRPYIMPIYQD-UHFFFAOYSA-N,LWULRPYIMPIYQD,COc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1Cl,geom_drugs,True,batch2,1.0,0.1139808148145675,0.1140474677085876,0.4976237416267395
LXBBJJVRKTVACG-UHFFFAOYSA-N,LXBBJJVRKTVACG,O=C(NCCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5706620812416077
LXBHCGHRFHYMCH-UHFFFAOYSA-N,LXBHCGHRFHYMCH,CC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.0
LXDNBRNGJNBVTQ-UHFFFAOYSA-N,LXDNBRNGJNBVTQ,COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1OC,geom_drugs,True,batch2,0.9929835200309752,0.0216463133692741,0.0437611676752567,0.0
LXHMJWPLIBKDMA-UHFFFAOYSA-N,LXHMJWPLIBKDMA,O=C(Cn1c(NCCO)nc2ccccc21)NCC(F)(F)F,geom_drugs,True,batch2,0.8195165395736694,0.016365485265851,0.0279204063117504,0.5604628920555115
LXKYCQKMBZUNJK-UHFFFAOYSA-N,LXKYCQKMBZUNJK,COc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
LXMLOIRSOZXBQO-UHFFFAOYSA-N,LXMLOIRSOZXBQO,CN(CCOc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch2,0.8211530447006226,0.0037213354371488,0.0041427933610975,0.3497772812843323
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LXTSJPKCJLEAOK-UHFFFAOYSA-N,LXTSJPKCJLEAOK,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.0
LXUAVIPUGDDUJH-UHFFFAOYSA-N,LXUAVIPUGDDUJH,CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCC3,geom_drugs,True,batch2,0.7935730814933777,0.0202903971076011,0.0460375435650348,0.0
LXVGVXNRKSJPEM-UHFFFAOYSA-N,LXVGVXNRKSJPEM,CC(C)C1C(=O)CC(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch2,0.9711086750030518,0.1175203993916511,0.1206080541014671,0.5855993032455444
LXVIRNFYZXYNHX-UHFFFAOYSA-N,LXVIRNFYZXYNHX,CCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch2,0.5998677611351013,0.0046072299592196,0.0212321653962135,0.1891887187957763
LXXWKTMDVBORIZ-UHFFFAOYSA-O,LXXWKTMDVBORIZ,CN1CC[NH+](C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1,geom_drugs,True,batch2,0.85518878698349,0.000162292344612,0.1451771706342697,0.3563227951526642
LXYNZMQDKYMLAO-ZRDIBKRKSA-N,LXYNZMQDKYMLAO,N#C/C(=C\Nc1ccc2c(c1)OCCO2)C(=O)NCc1ccco1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.4736650586128235
LXZNLIFWDLPZFL-YRNVUSSQSA-N,LXZNLIFWDLPZFL,C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.7524783611297607
LYAYWBUMVXVDBT-UHFFFAOYSA-N,LYAYWBUMVXVDBT,CCN(CC)CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,geom_drugs,True,batch2,0.949233889579773,0.1163056269288063,0.1246044188737869,0.911469578742981
LYDAVIJQUKFNLJ-UHFFFAOYSA-N,LYDAVIJQUKFNLJ,CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)[nH]c1=O,geom_drugs,True,batch2,0.8154478669166565,0.0061895051039755,0.0429806858301162,0.240239679813385
LYDVKJBWLIXPBX-UHFFFAOYSA-N,LYDVKJBWLIXPBX,Cc1sc(NC(=O)c2ccccc2)c(C(=O)NCCN(C)C)c1C,geom_drugs,True,batch2,0.6460495591163635,0.0027526491321623,0.1323807388544082,0.2480581551790237
LYGAAHYMZHBKOM-UHFFFAOYSA-N,LYGAAHYMZHBKOM,Cc1ccc(OCCCCNC(C)c2ccccc2)c(C)c1,geom_drugs,True,batch2,1.0,0.0240675508975982,0.1287352591753006,0.0
LYJLSUIDABKXMN-UHFFFAOYSA-N,LYJLSUIDABKXMN,CCC(C)c1ccc(NC(=S)NCCn2cc(Br)cn2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4290654361248016
LYMUIDLYMAQRQI-UHFFFAOYSA-N,LYMUIDLYMAQRQI,CCNC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.4899337589740753
LYPDZWFWTRSAIS-UHFFFAOYSA-N,LYPDZWFWTRSAIS,CC1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0439624562859535,0.1166157126426696,0.789854884147644
LYUMDQDEDRWPLW-UHFFFAOYSA-N,LYUMDQDEDRWPLW,CC(=O)CC(=O)NC(=NC1CCCCC1)Nc1nc(C)cc(C)n1,geom_drugs,True,batch2,0.6979365348815918,0.0,0.0,0.1265844851732254
LYZKDCURNVNBDU-UHFFFAOYSA-N,LYZKDCURNVNBDU,CCOC(=O)c1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1,geom_drugs,True,batch2,0.9192217588424684,0.0205699373036623,0.0472650490701198,0.2771353721618652
LZAXPYOBKSJSEX-GOSISDBHSA-N,LZAXPYOBKSJSEX,Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.2399709075689315
LZAXPYOBKSJSEX-UHFFFAOYSA-N,LZAXPYOBKSJSEX,Cc1ccc2c(c1)C(=O)C1(O)CCN(c3ccccc3)C1=N2,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.759815514087677
LZCIARZHVVZNSI-UHFFFAOYSA-O,LZCIARZHVVZNSI,COc1ccccc1N1CC[NH+](CC(=O)NCC2CCCO2)CC1,geom_drugs,True,batch2,1.0,0.0471594259142875,0.1067310720682144,0.1885170638561248
LZEULCHUBYKXLE-UHFFFAOYSA-N,LZEULCHUBYKXLE,CC(C)(C)NC(=O)CN1CCC(O)(c2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,1.0,0.0055539645254611,0.1130796149373054,0.0
LZJRNLRASBVRRX-UHFFFAOYSA-N,LZJRNLRASBVRRX,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,geom_drugs,True,batch2,0.3510026037693023,0.0221222005784511,0.1390520334243774,0.2322994768619537
LZJRNLRASBVRRX-ZDUSSCGKSA-N,LZJRNLRASBVRRX,COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C,geom_drugs,True,batch2,0.3510026037693023,0.0221222005784511,0.1390520334243774,0.2322994768619537
LZKVLHITYWKZIF-KRWDZBQOSA-N,LZKVLHITYWKZIF,Fc1cccc(CCN2C(=S)NC[C@@H]2CC2CCCCC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
LZMDCELROPNDKX-DHZHZOJOSA-N,LZMDCELROPNDKX,CCN(CC)c1ccc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc1,geom_drugs,True,batch2,1.0,0.0355104841291904,0.0740968436002731,0.0
LZNQHGXFPQXMQZ-UHFFFAOYSA-N,LZNQHGXFPQXMQZ,CCCc1c(C)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.1138713806867599
LZPGPIQYAOWLOD-UHFFFAOYSA-N,LZPGPIQYAOWLOD,CCOC(=O)c1c(NC(=S)Nc2ccccc2C)sc2c1CCC2,geom_drugs,True,batch2,0.7716982960700989,0.0003252247697673,0.0458047688007354,0.1125267893075943
LZPUEEFKHIIGDZ-UHFFFAOYSA-N,LZPUEEFKHIIGDZ,CN(C)C(CNC(=S)Nc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch2,1.0,0.0087649738416075,0.1221136674284935,0.0
LZRXPVLBGAWMLU-UHFFFAOYSA-N,LZRXPVLBGAWMLU,CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1425438970327377
LZXNLEXDEHQBQT-UHFFFAOYSA-N,LZXNLEXDEHQBQT,CC1CN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC(C)O1,geom_drugs,True,batch2,0.7295401096343994,0.010396484285593,0.0732665583491325,0.236437976360321
LZYKIDFTMVRJCK-UHFFFAOYSA-N,LZYKIDFTMVRJCK,N#Cc1c(N)nc(SC2CCCCC2=O)c(C#N)c1-c1ccco1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
LZZLEHQPBMSDDZ-UHFFFAOYSA-N,LZZLEHQPBMSDDZ,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21,geom_drugs,True,batch2,0.6448334455490112,0.0036260101478546,0.0220817886292934,0.309076726436615
MABSQKAHKUSDJJ-UHFFFAOYSA-O,MABSQKAHKUSDJJ,COc1ccc(COCC(O)C[NH+]2CCOCC2)cc1OC,geom_drugs,True,batch2,1.0,0.1036494225263595,0.1042043641209602,0.6319024562835693
MADGHSNUPLFXPL-UHFFFAOYSA-N,MADGHSNUPLFXPL,CC(C)CCN1CCN(Cc2ccc3nsnc3c2)CC1CCO,geom_drugs,True,batch2,0.9711086750030518,0.0521954856812953,0.13514244556427,0.0
MAHAVLUAFFSGDV-UHFFFAOYSA-N,MAHAVLUAFFSGDV,CC(C)N1CCN(Cc2ccccc2-c2ccco2)CC1CCO,geom_drugs,True,batch2,1.0,0.0194863192737102,0.1005082726478576,0.1554644703865051
MAHAWAMCLJLSEV-UHFFFAOYSA-N,MAHAWAMCLJLSEV,CCOC(=O)N1CCN(c2c(NCc3cccs3)c(=O)c2=O)CC1,geom_drugs,True,batch2,0.7935730814933777,2.463754071868607e-06,0.0448435358703136,0.0
MALVIEOGKXUMBJ-UHFFFAOYSA-N,MALVIEOGKXUMBJ,CC[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch2,1.0,0.00813181232661,0.1278968602418899,0.1191637814044952
MAMRNDKHIIHTEX-UHFFFAOYSA-N,MAMRNDKHIIHTEX,COCC(C)n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.6150439381599426
MAOBXWUUCAZSJJ-UHFFFAOYSA-N,MAOBXWUUCAZSJJ,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,geom_drugs,True,batch2,0.94516521692276,0.0130780162289738,0.1161714792251586,0.0
MARUODJKUDGCJJ-UHFFFAOYSA-N,MARUODJKUDGCJJ,COc1ccc(-c2nc(N3CCC(C)CC3)[nH]c(=O)c2C#N)cc1,geom_drugs,True,batch2,0.9751774072647096,0.0,0.0,0.4312934279441833
MAVOZPJIXPYZGF-UHFFFAOYSA-N,MAVOZPJIXPYZGF,COc1ccc(CC2(CO)CCN(Cc3ccncc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0355807617306709,0.144139677286148,0.0
MBCIKLANSDAENL-UHFFFAOYSA-N,MBCIKLANSDAENL,Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0605834238231182,0.1443280428647995,0.0
MBCWRIQQZQGSLH-UHFFFAOYSA-N,MBCWRIQQZQGSLH,O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4387940466403961
MBCXFSWKYQOLQH-UHFFFAOYSA-N,MBCXFSWKYQOLQH,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2973691523075104
MBFDHHKTIBKZNR-UHFFFAOYSA-O,MBFDHHKTIBKZNR,c1ccc(C(OCCN2CC[NH2+]CC2)c2ccccc2)cc1,geom_drugs,True,batch2,0.7716982960700989,6.26739056315273e-05,0.1503985822200775,0.0
MBGSMOUVBQVGNH-UHFFFAOYSA-N,MBGSMOUVBQVGNH,CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch2,0.6241747736930847,0.0010436385637149,0.0429399199783802,0.157357707619667
MBKTVCARNRQDBQ-UHFFFAOYSA-N,MBKTVCARNRQDBQ,Cn1cccc1C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.0
MBMJQKOVFIPRDH-UHFFFAOYSA-N,MBMJQKOVFIPRDH,CCNC(=S)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,geom_drugs,True,batch2,0.953302562236786,0.0898455753922462,0.0993214324116706,0.5045896172523499
MBRXEOWIRYGQIH-UHFFFAOYSA-N,MBRXEOWIRYGQIH,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1,geom_drugs,True,batch2,0.9014156460762024,0.0001176931109512,0.1350520700216293,0.0
MBSXNOVOZXJLHZ-UHFFFAOYSA-N,MBSXNOVOZXJLHZ,CCc1ccccc1NC(=O)C1CCCN(c2nccc(C)n2)C1,geom_drugs,True,batch2,0.7498234510421753,0.0,0.0,0.0338364019989967
MBTNKZFHRMPONA-UHFFFAOYSA-N,MBTNKZFHRMPONA,O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch2,0.949233889579773,0.0132134286686778,0.0424188636243343,0.2967594861984253
MBTUAQMXFMRTDV-UZYVYHOESA-N,MBTUAQMXFMRTDV,COC(=O)/C(=N/Nc1cccc(C)c1)N1CCCc2ccccc21,geom_drugs,True,batch2,0.7976417541503906,0.0010445589432492,0.0471631847321987,0.0
MBWGFSRYJBLOSB-UHFFFAOYSA-N,MBWGFSRYJBLOSB,CCc1sc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1C,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.3228343427181244
MBWMKKSHOGJMGA-UHFFFAOYSA-N,MBWMKKSHOGJMGA,Cc1ccc(C(C)C)c(OCC(=O)NC2CCN(C)CC2)c1,geom_drugs,True,batch2,1.0,0.1362955719232559,0.1376478821039199,0.4561786651611328
MBXPATKMEOQCMQ-UHFFFAOYSA-N,MBXPATKMEOQCMQ,CC(C)Oc1ccc(CCNC(=O)CC2C(=O)NCCN2C)cc1,geom_drugs,True,batch2,1.0,0.009962267242372,0.140041708946228,0.0526458546519279
MBYDLAPKIMBAJI-NVNXTCNLSA-N,MBYDLAPKIMBAJI,CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(C)cc1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.6771339178085327
MBZWWIZQGZFLOT-UHFFFAOYSA-N,MBZWWIZQGZFLOT,N#CC1=C(S)N(c2ccc(Cl)cc2)C2(CCCCC2)NC1=O,geom_drugs,True,batch2,0.6079601049423218,0.0,0.0,0.4628692865371704
MCCCVWFADSQLAH-UHFFFAOYSA-N,MCCCVWFADSQLAH,COc1ccccc1C(=O)Nc1ccc(CN2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.1238308772444725,0.1317745447158813,0.6710526943206787
MKFMLVWKOZGXFL-UHFFFAOYSA-N,MKFMLVWKOZGXFL,O=S(=O)(CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.037983551621437,0.1333202421665191,0.0
MKGIJYSPNRXIQI-UHFFFAOYSA-N,MKGIJYSPNRXIQI,CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2nc(CCCO)nc2N1,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.806071400642395
MRZPUHWOCOJGFJ-UHFFFAOYSA-O,MRZPUHWOCOJGFJ,CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch2,1.0,0.0066640470176935,0.1083017438650131,0.2166986763477325
MSBLBAKADLJWQI-UHFFFAOYSA-N,MSBLBAKADLJWQI,O=C(NCCCN1CCOCC1)c1cc(-c2cccc(O)c2)on1,geom_drugs,True,batch2,0.94516521692276,0.0862526521086692,0.1272240579128265,0.5455318689346313
MSBXQIKBVSRMRB-FLIBITNWSA-N,MSBXQIKBVSRMRB,COc1ccc(/C=C2\SC(=O)N(CCc3nnc(N)s3)C2=O)cc1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.2740306258201599
MSFNFFYSKMPWAH-UHFFFAOYSA-N,MSFNFFYSKMPWAH,COC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2,geom_drugs,True,batch2,0.7457547783851624,0.034264713525772,0.0387118905782699,0.4510987401008606
MSHCIYRCQOHSLO-UHFFFAOYSA-N,MSHCIYRCQOHSLO,O=C(NC1CCN(c2ncccn2)CC1)c1ccccc1F,geom_drugs,True,batch2,0.9751774072647096,0.0,0.0,0.8130028247833252
MSHMGIVYOUMUBT-UHFFFAOYSA-N,MSHMGIVYOUMUBT,COC(=O)c1ccc2[nH]c(C)c(CN3CCCC3)c(=O)c2c1,geom_drugs,True,batch2,0.9670400023460388,0.034703642129898,0.0807799845933914,0.715112566947937
MSIDXFQYDPOFTD-UHFFFAOYSA-N,MSIDXFQYDPOFTD,Cc1ccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c2c1,geom_drugs,True,batch2,1.0,0.0361347757279872,0.1256028264760971,0.0
MSIHBCSZLYZUMT-UHFFFAOYSA-N,MSIHBCSZLYZUMT,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.1367834359407425
MSOPOOPVNYZACV-UHFFFAOYSA-N,MSOPOOPVNYZACV,N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCCC2,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.4055660963058471
MSQMSFZBKHWHKW-UHFFFAOYSA-N,MSQMSFZBKHWHKW,O=C1CCCC2=C1C(c1cccnc1)Nc1ccccc1N2,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.190782219171524
MSUKWTIJCGOBAD-UHFFFAOYSA-N,MSUKWTIJCGOBAD,O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1cccs1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2536157667636871
MSZDSTOAKXVQCK-UHFFFAOYSA-N,MSZDSTOAKXVQCK,COc1cccc(CNC(=O)C2CCN(c3cnccn3)CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
MSZOTFGJKQSETK-FBMGVBCBSA-O,MSZOTFGJKQSETK,C/C(=C\c1ccccc1)C[NH+]1CCC(C(=O)N2CCCCC2)CC1,geom_drugs,True,batch2,1.0,0.1142737343907356,0.1194629147648811,0.6262420415878296
MSZVPRVICYHAEH-UHFFFAOYSA-O,MSZVPRVICYHAEH,CCC(C)[NH+]1CCCCC1C(=O)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch2,1.0,0.0393225587904453,0.089460052549839,0.6969625353813171
MTAQOUFKTSAFTA-UHFFFAOYSA-N,MTAQOUFKTSAFTA,C=CCC1(Cl)C(=O)C(Cl)=C(N2CCN(C)CC2)C1(OC)OC,geom_drugs,True,batch2,0.8276538848876953,0.0641282349824905,0.1437122076749801,0.0
MTBNPFXAPPCARC-UHFFFAOYSA-N,MTBNPFXAPPCARC,CCOC(=O)c1sc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3,geom_drugs,True,batch2,0.9670400023460388,0.0200893320143222,0.0469359010457992,0.6247945427894592
MTCQSHONQUVLPE-UHFFFAOYSA-N,MTCQSHONQUVLPE,COc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.5623582005500793
MTJBUZCNVULVSR-UHFFFAOYSA-O,MTJBUZCNVULVSR,CCc1ccccc1NC(=O)C[NH+]1CCC(NC(=O)COC)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8507535457611084
MTNJZCYGMLHWAY-UHFFFAOYSA-N,MTNJZCYGMLHWAY,CN(C)C(CNC(=O)Nc1cccc(Cl)c1)c1cccnc1,geom_drugs,True,batch2,0.8714034557342529,0.0396393053233623,0.079447329044342,0.0
MTNOVHZFXLRZKJ-UHFFFAOYSA-N,MTNOVHZFXLRZKJ,COc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.1188408881425857,0.1188777387142181,0.6881670951843262
MTPWGSFRTDJEFJ-UHFFFAOYSA-N,MTPWGSFRTDJEFJ,O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0147295240312814,0.1404271721839904,0.0
MTROIGXNHBRXPK-UHFFFAOYSA-N,MTROIGXNHBRXPK,OCC1CCCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6740671992301941
MTTKTWXJJTWGAO-UHFFFAOYSA-N,MTTKTWXJJTWGAO,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccco1)C2=O,geom_drugs,True,batch2,0.8973469734191895,0.0539856776595115,0.1537484526634216,0.1421303302049636
MTULERJINJLZOA-UHFFFAOYSA-N,MTULERJINJLZOA,CCOC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(C)OC3,geom_drugs,True,batch2,0.9670400023460388,0.0207982379943132,0.0470920838415622,0.6016721129417419
MTYVGABJFDXAGR-UHFFFAOYSA-N,MTYVGABJFDXAGR,CCC(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,geom_drugs,True,batch2,1.0,0.1186867579817771,0.1201675087213516,0.6445923447608948
MUBLVRDCZSXMPI-UHFFFAOYSA-O,MUBLVRDCZSXMPI,Cc1ccsc1C[NH+]1CCC(C(=O)NCc2ccccc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0435627400875091,0.0917874947190284,0.0
MUDDVHOMTPFFFN-UHFFFAOYSA-O,MUDDVHOMTPFFFN,O=C(CNCc1ccco1)Nc1ccc([NH+]2CCCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0965617299079895,0.1397297233343124,0.713358998298645
MUDRVGIGKNSODE-UHFFFAOYSA-N,MUDRVGIGKNSODE,N#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12,geom_drugs,True,batch2,0.6501182317733765,0.0,0.0,0.8549824953079224
MUGVAGINEMPZRJ-UHFFFAOYSA-O,MUGVAGINEMPZRJ,CCCS(=O)(=O)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,1.0,0.040337361395359,0.1236446574330329,0.0
MUGYDDVBSUJQOX-UHFFFAOYSA-N,MUGYDDVBSUJQOX,O=C(COc1ccc(Br)cc1Cl)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch2,0.9841104745864868,0.0,0.0,0.0
MUHBZXWIFFRFDF-PXNMLYILSA-N,MUHBZXWIFFRFDF,Cc1ccc(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1,geom_drugs,True,batch2,0.8235852122306824,0.0060789328999817,0.0519688166677951,0.9796491265296936
MUODJIXOHLXKDE-UHFFFAOYSA-N,MUODJIXOHLXKDE,CCNc1nc(NCC)nc(SCCOC(=O)c2ccccc2)n1,geom_drugs,True,batch2,0.8195165395736694,0.0084268357604742,0.0475362837314605,0.9493483901023864
MUUWOXGLZLOSIV-UHFFFAOYSA-N,MUUWOXGLZLOSIV,CN(CCOc1ccccc1)CC(O)COCc1ccccc1F,geom_drugs,True,batch2,1.0,0.007805794943124,0.0942175164818763,0.0
MUVDHQOACGCKFM-UHFFFAOYSA-N,MUVDHQOACGCKFM,COc1ccc(C)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1,geom_drugs,True,batch2,0.7279486656188965,0.0,0.0,0.0
MUVUJRGEJMJUIA-UHFFFAOYSA-N,MUVUJRGEJMJUIA,CCNc1nc(NC(C)CC)nc(Oc2ccc(=O)[nH]n2)n1,geom_drugs,True,batch2,0.5682191252708435,0.0410036779940128,0.0416811369359493,0.5927702784538269
MUZYQEYOOJEQDO-UHFFFAOYSA-N,MUZYQEYOOJEQDO,COc1ccc(NC(=O)CN2CCC(C)CC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,0.8714034557342529,0.1162598729133606,0.1248776987195015,0.3171080648899078
MVDYHLLNMWSHLF-UHFFFAOYSA-N,MVDYHLLNMWSHLF,CC(O)CCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.0
MVHCNXGBUJPGBG-UHFFFAOYSA-N,MVHCNXGBUJPGBG,Cc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0978569760918617,0.1333581209182739,0.6999307870864868
MVHLJUGWXBEORK-FYJGNVAPSA-O,MVHLJUGWXBEORK,C[N+](C)(C)CC(=O)N/N=C/c1c2ccccc2cc2ccccc12,geom_drugs,True,batch2,0.8535974025726318,0.0,0.0,0.1760181635618209
MVJXXNZOXRYWIH-LZYBPNLTSA-N,MVJXXNZOXRYWIH,CNC(=O)N(O)C1N(/N=C/c2cccnc2)C(=S)SC1(C)C,geom_drugs,True,batch2,0.5722878575325012,0.0008717069867998,0.0422680526971817,0.0918919295072555
MVMQESMQSYOVGV-UHFFFAOYSA-N,MVMQESMQSYOVGV,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,geom_drugs,True,batch2,1.0,0.000442538090283,0.1334439218044281,0.0
MVOHETXWYAQBNN-UHFFFAOYSA-N,MVOHETXWYAQBNN,CC1(C)Cc2c(c(N3CCOCC3)nc3snc(N)c23)CO1,geom_drugs,True,batch2,0.4944573938846588,0.0,0.0,0.2007538229227066
MVPCNOUXPUVTFY-UHFFFAOYSA-N,MVPCNOUXPUVTFY,Cc1c(Cl)cccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
MVQCFTNGQZWSCJ-UHFFFAOYSA-N,MVQCFTNGQZWSCJ,CC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch2,0.6955043077468872,0.0,0.0,0.4146275818347931
MVRBEGGWIUWYER-UHFFFAOYSA-N,MVRBEGGWIUWYER,CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c[nH]1,geom_drugs,True,batch2,1.0,0.0690408423542976,0.1093455478549003,0.5406231880187988
MVVKCVKGFBKBRI-UHFFFAOYSA-N,MVVKCVKGFBKBRI,Cc1ccc(C)c(NC(=S)NCc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7429827451705933
MWAUQHLNXGQFJC-UHFFFAOYSA-O,MWAUQHLNXGQFJC,Clc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1Cl,geom_drugs,True,batch2,0.9946349859237672,0.0018817496020346,0.0504215806722641,0.1275650113821029
MWBBCOXGBPZONI-UHFFFAOYSA-N,MWBBCOXGBPZONI,COc1cccc(CN(C)CC(=O)NC(=O)NCc2ccco2)c1,geom_drugs,True,batch2,0.949233889579773,6.543844210682437e-05,0.0435026288032531,0.0
MWCKTMHFLWUHMI-UHFFFAOYSA-O,MWCKTMHFLWUHMI,COc1cccc(C[NH+](C)CC(O)COc2cc(Cl)ccc2Cl)c1,geom_drugs,True,batch2,0.949233889579773,0.0410343334078788,0.1276784986257553,0.0
MWCMHYVNKZANHZ-UHFFFAOYSA-N,MWCMHYVNKZANHZ,O=C(COc1ccccc1)NCC1(N2CCCCC2)CCCCC1,geom_drugs,True,batch2,0.8973469734191895,0.0034071863628923,0.117241270840168,0.1085949838161468
MWCWBAUCUVGEDP-UHFFFAOYSA-O,MWCWBAUCUVGEDP,O=C(c1ccccc1)c1ccc(OCCC[NH+]2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0315621234476566,0.1138254329562187,0.2031739950180053
MWGNRNUQIJDUBT-UHFFFAOYSA-O,MWGNRNUQIJDUBT,CCOC(=O)C1CC[NH+](CCCSc2ccc(C)cc2)CC1,geom_drugs,True,batch2,1.0,0.0473936311900615,0.0782359689474105,0.8331964612007141
MWIURXZTDKTKFN-UHFFFAOYSA-N,MWIURXZTDKTKFN,O=C(CN1CCCc2ccccc21)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.3155989348888397
MWJWDTJRFYHACU-UHFFFAOYSA-N,MWJWDTJRFYHACU,CC(C)(C)c1ccc(NC(=S)NCCc2ccccn2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1501080989837646
MWKOPWFJYCNEMT-UHFFFAOYSA-N,MWKOPWFJYCNEMT,CC12CCC(C(=O)NNc3ccccc3)(C(=O)C1=O)C2(C)C,geom_drugs,True,batch2,1.0,0.0,0.0,0.3219465017318725
MWLNXCATBQOBEM-UHFFFAOYSA-N,MWLNXCATBQOBEM,COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1OC,geom_drugs,True,batch2,0.8195165395736694,0.1032687947154045,0.1251268684864044,0.9402746558189392
MWOBDCMWTKXZNU-UHFFFAOYSA-N,MWOBDCMWTKXZNU,Nc1nc(SCC(=O)NCCCO)nc2sc3c(c12)CCC3,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.0
MWOZOSPUWHZPLU-UHFFFAOYSA-N,MWOZOSPUWHZPLU,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(OC)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7128587365150452
MWPYAYQWMTWWTC-UHFFFAOYSA-N,MWPYAYQWMTWWTC,CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CCC2,geom_drugs,True,batch2,0.6719930768013,0.0,0.0,0.0898249074816703
MWSNPCFFVHDJAF-UHFFFAOYSA-N,MWSNPCFFVHDJAF,CC(C)CCN1CCN(Cc2nc3c(s2)CCCC3)CC1CCO,geom_drugs,True,batch2,1.0,0.0102759152650833,0.1334696859121322,0.2412578910589218
MWSWWEJOYHZNOA-CPNJWEJPSA-N,MWSWWEJOYHZNOA,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccco1,geom_drugs,True,batch2,1.0,0.0164640750735998,0.1287173330783844,0.0
MWSZKVGNCOPHEV-UHFFFAOYSA-N,MWSZKVGNCOPHEV,Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1,geom_drugs,True,batch2,1.0,0.0196836721152067,0.044178120791912,0.0
MWTPCPRKXVJBQQ-UHFFFAOYSA-N,MWTPCPRKXVJBQQ,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1,geom_drugs,True,batch2,0.7198113203048706,0.0241553653031587,0.0436430126428604,0.363063782453537
MWUIMBMCANNBGA-UHFFFAOYSA-N,MWUIMBMCANNBGA,CCCCC(=O)Nc1cc(OCC)c(NC(=S)NC)cc1OCC,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.0
MWXLRVWATSVVLI-UHFFFAOYSA-N,MWXLRVWATSVVLI,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(CC)CC,geom_drugs,True,batch2,0.9014156460762024,0.0696080029010772,0.0697762966156005,0.5886808633804321
MXAVGRBCNKFZPB-UHFFFAOYSA-N,MXAVGRBCNKFZPB,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1cccnc1,geom_drugs,True,batch2,0.8973469734191895,0.0021968835499137,0.1324329823255539,0.2441325634717941
MXAWWWLKTMPTOC-UHFFFAOYSA-N,MXAWWWLKTMPTOC,CN1CCc2nc3sc(C(=O)NC(C)(C)C)c(N)c3cc2C1,geom_drugs,True,batch2,1.0,0.1018548682332038,0.1432143449783325,0.6605749726295471
MXBNOXVVADBBNM-UHFFFAOYSA-O,MXBNOXVVADBBNM,COc1ccc(C[NH2+]C2CCCc3ccccc32)cc1OC,geom_drugs,True,batch2,1.0,0.1285557746887207,0.1311405897140503,0.615385115146637
MXGKYZLVOLYDGS-UHFFFAOYSA-N,MXGKYZLVOLYDGS,Cc1cccc(NC2=C(Cl)C(=O)OC2NC(=O)c2ccccc2)c1,geom_drugs,True,batch2,1.0,0.01452705450356,0.045957688242197,0.4670982658863067
MXOBYRJTTRONIV-UHFFFAOYSA-O,MXOBYRJTTRONIV,Cc1ccc2c(c1)c(C)c(C)n2CC(O)C[NH+]1CCOCC1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
MXUDKLRFYNOHHW-UHFFFAOYSA-N,MXUDKLRFYNOHHW,COc1ccc(N2CCN(CC(=O)Nc3nc(C)cs3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1240500062704086,0.1257844865322113,0.5379467010498047
MXVWIOVKTCDWPA-UHFFFAOYSA-N,MXVWIOVKTCDWPA,COc1ccc(C(=O)O/N=C(\N)Cc2cccs2)cc1OC,geom_drugs,True,batch2,0.9670400023460388,0.0374641269445419,0.0478042028844356,0.1109243035316467
MXWDSZWTBOCWBK-UHFFFAOYSA-N,MXWDSZWTBOCWBK,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
MYAIDYCNLTUAQH-UHFFFAOYSA-N,MYAIDYCNLTUAQH,CCN(C(C)=O)c1nc(CSc2nnc(NC(C)C)s2)cs1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.3182640373706817
MYASWCGVHYNIQU-UHFFFAOYSA-O,MYASWCGVHYNIQU,CCN1CCCC1C[NH2+]Cc1cc(OC)c(OC)c(OC)c1,geom_drugs,True,batch2,1.0,0.0738904401659965,0.147853597998619,0.0
MYCRIBRZFAXQDT-UHFFFAOYSA-N,MYCRIBRZFAXQDT,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.2075359523296356
MYCZMPJQZOSEFK-UHFFFAOYSA-O,MYCZMPJQZOSEFK,Cc1cccc(OCC(O)C[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch2,0.9970521926879884,0.1165692135691642,0.1197836101055145,0.8615284562110901
MYEOACLALNDWBH-XOPDNANZSA-N,MYEOACLALNDWBH,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(CC)CO)[C@H]3CC12,geom_drugs,True,batch2,1.0,0.0778354406356811,0.0904853865504264,0.5834147930145264
MYJYNGIQDJFHMW-GDNBJRDFSA-N,MYJYNGIQDJFHMW,COc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)ccc1O,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.7885494232177734
MYMDEOZVGRYQND-UHFFFAOYSA-O,MYMDEOZVGRYQND,c1ccc(-c2ccc(OCCC[NH2+]C3CCCC3)cc2)cc1,geom_drugs,True,batch2,1.0,0.0133295152336359,0.1461322456598281,0.0
MYNIKCMGSZIZQP-UHFFFAOYSA-O,MYNIKCMGSZIZQP,COc1cc(C[NH2+]C2CCCc3ccccc32)cc(OC)c1OC,geom_drugs,True,batch2,1.0,0.060861736536026,0.1303141266107559,0.0
MYOAFEBHIMLHPU-UHFFFAOYSA-N,MYOAFEBHIMLHPU,CCOC(=O)C(C(=O)c1ccccc1)C1CC(C)NC(=S)N1,geom_drugs,True,batch2,0.94516521692276,0.01397664565593,0.045691430568695,0.1370240300893783
MYOMSSVIKOOHLM-UHFFFAOYSA-N,MYOMSSVIKOOHLM,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,geom_drugs,True,batch2,1.0,0.0913214907050132,0.1356768906116485,0.3664888739585876
MYRWAYRWPCFSRY-WIYYLYMNSA-N,MYRWAYRWPCFSRY,CNC[C@@H](C)NC[C@@H](Cc1ccccc1)NCCc1ccccc1,geom_drugs,True,batch2,1.0,0.0366697274148464,0.1352598518133163,0.2171472609043121
MYRYEHQHXYLMED-UHFFFAOYSA-N,MYRYEHQHXYLMED,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCCCC2)CC1,geom_drugs,True,batch2,1.0,0.0232136622071266,0.0630335658788681,0.8362603187561035
MYSWGUAQZAJSOK-UHFFFAOYSA-O,MYSWGUAQZAJSOK,O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,geom_drugs,True,batch2,1.0,0.0526777915656566,0.1518492400646209,0.0
MYTRQYCYPXKAQI-UHFFFAOYSA-N,MYTRQYCYPXKAQI,CCNC(=S)NNC(=O)c1cc(CC(C)C)nc2ccccc12,geom_drugs,True,batch2,0.424764335155487,0.0,0.0,0.2465178221464157
MYUQNASXBBODRG-UHFFFAOYSA-N,MYUQNASXBBODRG,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6367470622062683
MYYKONKSMIJGBU-LDADJPATSA-N,MYYKONKSMIJGBU,CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)c(O)c1,geom_drugs,True,batch2,0.8413913249969482,0.0,0.0,0.975152313709259
MYZDSOYSODXKHU-UHFFFAOYSA-N,MYZDSOYSODXKHU,O=C(c1ccc2c(c1)OCO2)N1CCNc2ccccc2C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8041718602180481
MYZYVHYBPIOXCQ-UHFFFAOYSA-N,MYZYVHYBPIOXCQ,Cc1ccc(C(c2sc3ncnn3c2O)N2CCC(C)CC2)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0308434963226318,0.1386000663042068,0.0
MZARBBXWEPWNRA-UHFFFAOYSA-N,MZARBBXWEPWNRA,CC(C(=O)O/N=C(\N)c1cccnc1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.94516521692276,0.0195960588753223,0.0466446913778781,0.0
MZECNBQXBCFDJN-UHFFFAOYSA-N,MZECNBQXBCFDJN,CC(C)(C)NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1,geom_drugs,True,batch2,0.9232904314994812,0.0045281872153282,0.0432221107184886,0.1969572901725769
MZEXDLWWLVOXMC-UHFFFAOYSA-N,MZEXDLWWLVOXMC,O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2342340350151062
MZFNLDNFJPDTDR-DHZHZOJOSA-N,MZFNLDNFJPDTDR,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(NC(N)=O)cc1,geom_drugs,True,batch2,0.9670400023460388,0.0302021037787199,0.0445055104792118,0.6852342486381531
MZFWKCFDTIUADH-UHFFFAOYSA-N,MZFWKCFDTIUADH,CCOc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1,geom_drugs,True,batch2,0.978450357913971,0.0594095028936862,0.135161355137825,0.0
MZFYTSHAKNPBIR-UHFFFAOYSA-N,MZFYTSHAKNPBIR,O=C(NCC(=O)N1CCC(N2CCCCC2)CC1)C1CCCCC1,geom_drugs,True,batch2,1.0,0.0142888501286506,0.1132974848151207,0.2450927346944809
MZGDYPYPJYRXIN-UHFFFAOYSA-N,MZGDYPYPJYRXIN,Cc1cc(NCCCN(C)C)n2c(nc3ccccc32)c1C#N,geom_drugs,True,batch2,0.6938678622245789,6.372945790644735e-05,0.138755589723587,0.0
MZHJDIIALSJEHS-FMIVXFBMSA-N,MZHJDIIALSJEHS,CN(C(=S)NC(=O)/C=C/c1ccc(F)cc1)C1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1359832882881164
MZHRIEHYGIGWNY-UHFFFAOYSA-N,MZHRIEHYGIGWNY,Fc1cccc(F)c1CN1CCN(c2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,1.0,0.1332941055297851,0.1431643664836883,0.7274869084358215
MZIMLQVEPVPJHW-LICLKQGHSA-N,MZIMLQVEPVPJHW,COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.5736113786697388
MZONKCXQSXGSCC-UHFFFAOYSA-N,MZONKCXQSXGSCC,CC1CCCC(C)N1NC(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch2,0.873039960861206,0.0468348786234855,0.0544747710227966,0.8104408383369446
MZPHBLOUELJFPN-UHFFFAOYSA-O,MZPHBLOUELJFPN,FC(F)(F)c1ccc(N2CCOCC2)c([NH2+]C2=NCCCCC2)c1,geom_drugs,True,batch2,0.845880389213562,0.0382046289741992,0.0948259904980659,0.1864715069532394
MZPMDVCEFFLUOO-UHFFFAOYSA-O,MZPMDVCEFFLUOO,CC[NH+](CC#CCC(O)(c1ccccc1)c1ccccc1)C(C)C,geom_drugs,True,batch2,1.0,0.0582428015768528,0.1177610158920288,0.0426065772771835
MZRLTHQLKKLCSS-UHFFFAOYSA-O,MZRLTHQLKKLCSS,COc1ccc(CN2C(=O)CN=C2[NH2+]c2ccc(C)cc2C)cc1,geom_drugs,True,batch2,1.0,0.0341768413782119,0.046166930347681,0.3532743155956268
MZSXGKOSUWHBMT-UHFFFAOYSA-N,MZSXGKOSUWHBMT,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.6201061010360718,0.0024381671100854,0.0474272370338439,0.4058581590652466
MZUCGUFYHJDMIU-UHFFFAOYSA-N,MZUCGUFYHJDMIU,CC(=O)NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.2480106502771377
MZUGOPKOENUTFX-XNTDXEJSSA-N,MZUGOPKOENUTFX,CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O,geom_drugs,True,batch2,0.7445386648178101,0.1639477759599685,0.1644522845745086,0.6608138084411621
MZVDBDZUJDCBSC-LICLKQGHSA-N,MZVDBDZUJDCBSC,CN(C)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N(C)C)n1,geom_drugs,True,batch2,0.9070757627487184,0.000643192732241,0.0477151311933994,0.0
MZWFZPWOMBYKKZ-PKNBQFBNSA-N,MZWFZPWOMBYKKZ,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2)s1,geom_drugs,True,batch2,0.5682191252708435,0.0,0.0,0.0
MZWRNXQPXJJJSO-UHFFFAOYSA-N,MZWRNXQPXJJJSO,CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CS1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0469993837177753
MZXQZQFSQQBJOG-UHFFFAOYSA-N,MZXQZQFSQQBJOG,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5173628330230713
MZZHJYYTODDKDF-UHFFFAOYSA-N,MZZHJYYTODDKDF,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0073818871751427,0.0542967319488525,0.3005841970443725
MZZSQPIRVIUDFP-UHFFFAOYSA-N,MZZSQPIRVIUDFP,O=C(NC1CCCCC1)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0099981017410755,0.0426605939865112,0.2158578336238861
NACNNHVAISEEKJ-UHFFFAOYSA-O,NACNNHVAISEEKJ,CCOc1ccc([NH2+]C2=NCC(=O)N2Cc2cccs2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0036348882131278,0.0459321029484272,0.1025756746530532
NADHHEKDSYZLQN-UHFFFAOYSA-N,NADHHEKDSYZLQN,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cncc(Br)c1,geom_drugs,True,batch2,0.6817218661308289,0.0,0.0,0.1493120044469833
NAEMRRRYBSQVFH-UHFFFAOYSA-N,NAEMRRRYBSQVFH,O=C(NNc1ccc([N+](=O)[O-])cc1)C1CC1c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
NAEPNAFHUFJAQM-UHFFFAOYSA-N,NAEPNAFHUFJAQM,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0395146384835243
NAINWHJYNPJNMV-UHFFFAOYSA-N,NAINWHJYNPJNMV,Cc1cccc(OCC(=O)N2CCC(N3CCOCC3)CC2)c1,geom_drugs,True,batch2,1.0,0.0045538353733718,0.0808504447340965,0.0
NAKPTCJEUFGRFS-UHFFFAOYSA-N,NAKPTCJEUFGRFS,c1ccc2sc(NC3=NCN(C4CCCCCC4)CN3)nc2c1,geom_drugs,True,batch2,1.0,0.0041226739995181,0.041983887553215,0.0550424754619598
NARHAGIVSFTMIG-UHFFFAOYSA-O,NARHAGIVSFTMIG,CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)[NH+](C)C,geom_drugs,True,batch2,0.9192217588424684,0.085580289363861,0.1349894404411316,0.7544466257095337
NASQCRQPULOMCM-FLIBITNWSA-N,NASQCRQPULOMCM,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)NN)cc1OC,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.3391623497009277
NAUILPVDRCGUNI-UHFFFAOYSA-N,NAUILPVDRCGUNI,COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,geom_drugs,True,batch2,0.9014156460762024,0.124317742884159,0.1323524415493011,0.4588621854782104
NAUNIWOZOCONJY-UHFFFAOYSA-N,NAUNIWOZOCONJY,S=C(NCc1ccco1)N1CCC(c2nc3ccccc3o2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.220635250210762
NAVSQDYWJRVZRQ-UHFFFAOYSA-N,NAVSQDYWJRVZRQ,CCN1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,geom_drugs,True,batch2,0.9792460799217224,0.030233884230256,0.0823460519313812,0.0
NAWFAHJZVQYELZ-UHFFFAOYSA-N,NAWFAHJZVQYELZ,CC(=O)c1cccc(NC(=O)C(C)N2CCc3ccccc3C2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0690077990293502
NAWRTAFSXVAZIX-UHFFFAOYSA-N,NAWRTAFSXVAZIX,CCOC(=O)c1ccc(NC(=S)NCCCN2CCCCC2)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0649362877011299,0.0726281702518463,0.7622067332267761
NAWUVGVTDMMZCQ-UHFFFAOYSA-N,NAWUVGVTDMMZCQ,COc1cc(Nc2ccccc2Cl)c([N+](=O)[O-])nc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0436418168246746,0.0503578372299671,0.3003939092159271
NAZMQEVBLHJZJN-UHFFFAOYSA-N,NAZMQEVBLHJZJN,Cc1sc(NC(=O)CSc2nc(N)cc(N)n2)c(C#N)c1C,geom_drugs,True,batch2,0.520400881767273,0.0,0.0,0.1655140668153762
NBAPZTQKBHEQEF-UHFFFAOYSA-N,NBAPZTQKBHEQEF,CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,geom_drugs,True,batch2,0.94516521692276,0.0204961821436882,0.1493519842624664,0.5740348100662231
NBCOXONDCOLSMW-UHFFFAOYSA-N,NBCOXONDCOLSMW,CCN(CC)CCN1CNC(=S)N(c2ccccc2OC)C1,geom_drugs,True,batch2,1.0,0.0628206506371498,0.1269837021827697,0.0699660331010818
NBCPNQGOYNJJFV-UHFFFAOYSA-N,NBCPNQGOYNJJFV,COc1cccc(C(=O)C2CCCN(C3CCOCC3)C2)c1,geom_drugs,True,batch2,1.0,0.0203531142324209,0.095017597079277,0.0
NBIVRGLKGOPAIK-UHFFFAOYSA-N,NBIVRGLKGOPAIK,CN(C)CCNC(=O)c1nn(C)c2c1CCc1ccccc1-2,geom_drugs,True,batch2,1.0,0.0420076213777065,0.1091074645519256,0.2868472039699554
NBJBXFLLQSQLPV-UHFFFAOYSA-N,NBJBXFLLQSQLPV,COc1ccc(CCC(C)NCc2ccc(C(F)(F)F)cc2)cc1,geom_drugs,True,batch2,1.0,0.0019340481376275,0.0842520967125892,0.0
NBJVCTQBIHIHGE-UHFFFAOYSA-N,NBJVCTQBIHIHGE,CC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.4675540924072265
NBPNAMVUWVUGLJ-UHFFFAOYSA-N,NBPNAMVUWVUGLJ,O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0190050285309553,0.1431804746389389,0.0
NBQUAKXLTFLOAI-UHFFFAOYSA-N,NBQUAKXLTFLOAI,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1,geom_drugs,True,batch2,1.0,0.1473202109336853,0.1524619460105896,0.3932477831840515
NBRKDVRDARBNRM-UHFFFAOYSA-N,NBRKDVRDARBNRM,CCCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2601918578147888
NBWKMXREYMZDEI-UHFFFAOYSA-N,NBWKMXREYMZDEI,CCOC(=O)C1CCN(Cc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch2,0.953302562236786,0.0432304553687572,0.0488261990249156,0.5061672925949097
NBYVHZCBQXBVFZ-UHFFFAOYSA-N,NBYVHZCBQXBVFZ,CC(NCc1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,0.8973469734191895,0.0147152468562126,0.1053678318858146,0.0
NBZALXVSQHNHAD-UHFFFAOYSA-N,NBZALXVSQHNHAD,Nc1cccc(C(=O)NCCNC(=O)c2cccc(N)c2)c1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.7267658114433289
NBZBKNQATXSMDF-UHFFFAOYSA-N,NBZBKNQATXSMDF,CCCCCCn1c(=O)[nH]c2nc3cc(N)c(C)cc3nc2c1=O,geom_drugs,True,batch2,0.94516521692276,0.0416442826390266,0.04489216953516,0.7891343832015991
NCCREFDYOVYRJL-UHFFFAOYSA-N,NCCREFDYOVYRJL,Cc1ccc(NC2CCCN(C(=O)Cc3nonc3C)C2)cc1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.1859000772237777
NCHZLYXRPCLWNK-UHFFFAOYSA-N,NCHZLYXRPCLWNK,O=C(Nc1ccccc1N1CCOCC1)c1csc2c1CCCC2,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.0
NCICFNVNQYOTNT-UHFFFAOYSA-N,NCICFNVNQYOTNT,Cn1c(NNC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O,geom_drugs,True,batch2,0.6241747736930847,0.0219774972647428,0.0440046489238739,0.0
NCJJLRANBARYRC-UHFFFAOYSA-O,NCJJLRANBARYRC,CCc1ccc(OCCOCC(O)C[NH2+]C2CCCC2)cc1,geom_drugs,True,batch2,1.0,0.0023950554896146,0.1422696709632873,0.0
NCKYQEWGHOIVAA-UHFFFAOYSA-N,NCKYQEWGHOIVAA,O=C(Nc1ccccc1N1CCCC1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.3893862068653106
NCLYBYYGNAYUJB-UHFFFAOYSA-N,NCLYBYYGNAYUJB,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.5072292685508728
NCPHHYWEMBBLFI-UHFFFAOYSA-N,NCPHHYWEMBBLFI,CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,geom_drugs,True,batch2,0.753892183303833,0.0,0.0,0.3598659932613373
NCPKQIBFJUKLNI-UHFFFAOYSA-N,NCPKQIBFJUKLNI,O=C(CN1CCN(c2ccccn2)CC1)NCCc1ccccc1,geom_drugs,True,batch2,0.9751774072647096,0.06183298304677,0.131358116865158,0.3088796734809875
NCPOCSSDFMPHIS-UHFFFAOYSA-N,NCPOCSSDFMPHIS,CN(C(=O)c1ccncc1)C1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch2,1.0,0.017900638282299,0.1348553150892257,0.0
NCUODXILFTXELX-UHFFFAOYSA-O,NCUODXILFTXELX,O=C(C[NH+]1CCSC1=NCc1ccccc1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0662879571318626,0.0899760127067565,0.4370854198932647
NDAPSSVOIVJURB-VXLYETTFSA-N,NDAPSSVOIVJURB,Fc1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.6063550710678101
NDDAHWYSQHTHNT-JTQLQIEISA-N,NDDAHWYSQHTHNT,C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,geom_drugs,True,batch2,0.6557783484458923,0.0,0.0,0.3411999940872192
NDDAHWYSQHTHNT-UHFFFAOYSA-N,NDDAHWYSQHTHNT,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,geom_drugs,True,batch2,0.6557783484458923,0.0,0.0,0.3411999940872192
NDDSZOUTLURYTL-UHFFFAOYSA-N,NDDSZOUTLURYTL,CCOc1cc(CNc2ccc3c(c2)CCC3)ccc1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
NDESNAGGEMBXFS-UHFFFAOYSA-O,NDESNAGGEMBXFS,Cc1ccc(OCCCC[NH+]2CCCC(C)C2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,1.0,0.0374342091381549,0.0818838328123092,0.0505090020596981
NDHQXIIVAUUZKN-UHFFFAOYSA-N,NDHQXIIVAUUZKN,COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(OC)c1,geom_drugs,True,batch2,1.0,0.158184066414833,0.1618558466434478,0.7673813104629517
NDJUDXUDSBCCCO-UHFFFAOYSA-N,NDJUDXUDSBCCCO,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCOCC3)cc12,geom_drugs,True,batch2,1.0,0.0857139974832534,0.1190780624747276,0.6702582240104675
NDLABIRJJDRIQU-SRZZPIQSSA-N,NDLABIRJJDRIQU,O=C(CN1CCCc2ccccc21)N/N=C/c1ccc(F)cc1F,geom_drugs,True,batch2,0.9208582043647766,0.0,0.0,0.1669265478849411
NDMWZLKZJLVEAZ-UHFFFAOYSA-N,NDMWZLKZJLVEAZ,Cn1cc(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)cn1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
NDNLOGFEEIBEMS-UHFFFAOYSA-N,NDNLOGFEEIBEMS,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch2,0.9410965442657472,0.0273662433028221,0.0278909057378768,0.513218104839325
NDQMXJGIRLZKDY-GVXVVHGQSA-O,NDQMXJGIRLZKDY,CC[C@H](C)[C@@H](C(=O)N1CCNCC1)n1cc([C@@H]([NH3+])CO)nn1,geom_drugs,True,batch2,1.0,0.0533341169357299,0.150952473282814,0.0
NDSKNSYQFVBUKC-UHFFFAOYSA-N,NDSKNSYQFVBUKC,CCCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,geom_drugs,True,batch2,0.8754721879959106,0.0860785916447639,0.0909283384680748,0.6938083171844482
NDTLIXTXZSLPIO-UHFFFAOYSA-N,NDTLIXTXZSLPIO,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,geom_drugs,True,batch2,1.0,0.1161499395966529,0.1202939674258232,0.611264705657959
NDVOXAWNJXIRLQ-UHFFFAOYSA-N,NDVOXAWNJXIRLQ,CCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch2,1.0,0.0021302453242242,0.046468798071146,0.5008302927017212
NDZBJQPEBQEDNN-UHFFFAOYSA-N,NDZBJQPEBQEDNN,CCCCCCCC(O)CC(CC1CCCCC1)C(=O)NN,geom_drugs,True,batch2,1.0,0.0,0.0,0.1357695758342743
NEAUFXJUOGPPIH-UHFFFAOYSA-N,NEAUFXJUOGPPIH,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1Cl,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.3299090564250946
NEBPCHVKKHQZPO-UHFFFAOYSA-N,NEBPCHVKKHQZPO,OCCC1CN(CC2CC2)CCN1Cc1ccc(F)c(F)c1,geom_drugs,True,batch2,1.0,0.0076626455411314,0.1226800456643104,0.0
NEECBCIDWXRODK-UHFFFAOYSA-N,NEECBCIDWXRODK,CCOC(=O)c1c(C)[nH]c(C2=NNC(=NC3CC3)SC2)c1C,geom_drugs,True,batch2,0.9192217588424684,0.0017528148600831,0.0466554015874862,0.3024992346763611
NEFKVRDLCZFKED-UHFFFAOYSA-N,NEFKVRDLCZFKED,CCN(CC)c1cc(C)c2cc(NC(=O)CNC(C)=O)ccc2n1,geom_drugs,True,batch2,0.9192217588424684,0.0066453968174755,0.1186149343848228,0.3793636858463287
NEMGRZFTLSKBAP-LBPRGKRZSA-O,NEMGRZFTLSKBAP,C[C@H]([NH2+]Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.3943062126636505
NEOSSPVSHVYLME-UHFFFAOYSA-N,NEOSSPVSHVYLME,CC(=O)c1cccc(CN2CCN(CC=C(C)C)C(CCO)C2)c1,geom_drugs,True,batch2,1.0,0.1135043799877166,0.1381160318851471,0.5919618606567383
NERJZUSCPGEKKA-UHFFFAOYSA-N,NERJZUSCPGEKKA,O=C(CCC(=O)c1cccs1)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.0
NERMGOLFRVSVAQ-UHFFFAOYSA-N,NERMGOLFRVSVAQ,CC(C)OC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N,geom_drugs,True,batch2,0.7457547783851624,0.0273789130151271,0.0437576696276664,0.564636766910553
NESZUUSZWXHIBH-UHFFFAOYSA-N,NESZUUSZWXHIBH,COc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1OC,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.0
NEUSVAOJNUQRTM-UHFFFAOYSA-N,NEUSVAOJNUQRTM,CCCCCCCCCCCCCCCC[n+]1ccccc1,geom_drugs,True,batch2,0.8754721879959106,0.0,0.0,0.0
NEWYVECYIRUPJC-UHFFFAOYSA-N,NEWYVECYIRUPJC,CC(=O)c1ccc(N2CCN(CC(O)c3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6518269181251526
NEYKIJZWZYMNKF-JXMROGBWSA-N,NEYKIJZWZYMNKF,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.695443332195282
NEYNGVZPWCJUMP-XBXARRHUSA-O,NEYNGVZPWCJUMP,C/C=C/c1ccc(OCCCCN2CC[NH+](CC)CC2)c(OC)c1,geom_drugs,True,batch2,1.0,0.1269960254430771,0.1308464109897613,0.7592186331748962
NEZRLPMMZSHZIU-UHFFFAOYSA-N,NEZRLPMMZSHZIU,Cc1cccc(C)c1NC(=O)CN(C)c1ccc(C(F)(F)F)cn1,geom_drugs,True,batch2,1.0,0.0041208756156265,0.0113094309344887,0.4972252249717712
NFBDXWPADNGGCZ-UHFFFAOYSA-N,NFBDXWPADNGGCZ,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccc(Cl)cc1,geom_drugs,True,batch2,0.7935730814933777,0.019240628927946,0.0485497191548347,0.5926817655563354
NFDRPXJGHKJRLJ-UHFFFAOYSA-N,NFDRPXJGHKJRLJ,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,geom_drugs,True,batch2,0.4766512811183929,0.0012904715258628,0.1199119389057159,0.0858325436711311
NFEWLSJQKKWJHM-UHFFFAOYSA-N,NFEWLSJQKKWJHM,O=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2,geom_drugs,True,batch2,0.8235852122306824,1.68878187878363e-07,0.0495012514293193,0.3274143636226654
NFFDKGBHPMHXAA-UHFFFAOYSA-N,NFFDKGBHPMHXAA,Cc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3)C2)n1,geom_drugs,True,batch2,0.7076653242111206,0.0,0.0,0.5574788451194763
NFGUWEKKKKXKOM-PXLXIMEGSA-N,NFGUWEKKKKXKOM,C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0713151320815086,0.1328953355550766,0.3533206284046173
NFKBCJKYYLOKHN-UHFFFAOYSA-N,NFKBCJKYYLOKHN,CC(=O)N1CC2(NC(=O)c3ccccc3N2)c2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
NFMFEJZSGDREAX-UHFFFAOYSA-N,NFMFEJZSGDREAX,COc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c(OC)c1,geom_drugs,True,batch2,1.0,0.042018037289381,0.1510369777679443,0.4684912264347076
NFPHDSCYIDUVIT-UHFFFAOYSA-N,NFPHDSCYIDUVIT,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(Br)ccc1Cl,geom_drugs,True,batch2,1.0,0.0917180627584457,0.14166060090065,0.9302810430526732
NFSMEYMZCSXINM-UHFFFAOYSA-N,NFSMEYMZCSXINM,COc1ccc(-c2cc(C#N)nc(N3CCNCC3)n2)cc1,geom_drugs,True,batch2,0.94516521692276,0.0005206772475503,0.1539368033409118,0.6619247198104858
NFYYATWFXNPTRM-QJICHLCESA-N,NFYYATWFXNPTRM,C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32,geom_drugs,True,batch2,0.6938678622245789,0.0008654557168483,0.1264977306127548,0.3534997105598449
NFYZZXXTHXRSJI-UHFFFAOYSA-N,NFYZZXXTHXRSJI,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.5579740405082703
NFZCLBTZYVJDML-UHFFFAOYSA-N,NFZCLBTZYVJDML,O=C(CN1CCCCC1)N1c2ccccc2CCc2ccccc21,geom_drugs,True,batch2,0.9014156460762024,0.044713769108057,0.1175899505615234,0.0
NGADTXDJANFHPR-UHFFFAOYSA-N,NGADTXDJANFHPR,Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1C,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.4946913421154022
NGBFQHCMQULJNZ-UHFFFAOYSA-N,NGBFQHCMQULJNZ,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.0
NGDCVXNXMXTBTC-UHFFFAOYSA-N,NGDCVXNXMXTBTC,Cc1cc(C)cc(NC(=O)C2CCN(c3nccs3)CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5799435377120972
NGJTVXIBVGPTKY-XSFVSMFZSA-N,NGJTVXIBVGPTKY,Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0305756721645593,0.1302164793014526,0.1251217573881149
NGLHEMSPEZEPLJ-UHFFFAOYSA-N,NGLHEMSPEZEPLJ,Cc1cc(SCC(=O)NN=C2CCN(C(C)C)CC2)c(C)cc1Br,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.0
NGLRNUNKVSWXJC-UHFFFAOYSA-N,NGLRNUNKVSWXJC,Cc1ccc(C2=NN(C(=O)CNCCO)C(c3cccs3)C2)cc1,geom_drugs,True,batch2,1.0,0.0081083234399557,0.1308483779430389,0.0
NGPUMDFMDVHJTF-XMHGGMMESA-N,NGPUMDFMDVHJTF,CC(C)(C)c1ccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4216221868991852
NGQAIKFRTLKGBS-UHFFFAOYSA-O,NGQAIKFRTLKGBS,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2ccsc2)CC1,geom_drugs,True,batch2,0.9232904314994812,0.1370186060667038,0.1373111754655838,0.5033588409423828
NGSOHACVLXMUCO-UHFFFAOYSA-N,NGSOHACVLXMUCO,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(OC)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.6591793894767761
NGTHSYDHCFTZHM-UHFFFAOYSA-N,NGTHSYDHCFTZHM,COc1ccccc1N1CCN(C2CC(=O)N(C)C2=O)CC1,geom_drugs,True,batch2,0.9014156460762024,0.0522732064127922,0.1293575912714004,0.0
NGTIGGLDTVHXJM-UHFFFAOYSA-N,NGTIGGLDTVHXJM,CC(C)(C)C1CCC2(CC1)Nc1cccc3cccc(c13)N2,geom_drugs,True,batch2,1.0,0.0,0.0,0.5784885883331299
NGZZPFOJYLVPKJ-UHFFFAOYSA-N,NGZZPFOJYLVPKJ,O=C(NCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl,geom_drugs,True,batch2,1.0,0.0830250009894371,0.1036954596638679,0.3360333740711212
NHAMYHXRNZPFDZ-UHFFFAOYSA-N,NHAMYHXRNZPFDZ,Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0167510900646448,0.0496876873075962,0.385206937789917
NHBVVFWBZKXRFM-UHFFFAOYSA-N,NHBVVFWBZKXRFM,OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0929432660341262,0.0967016220092773,0.3049175441265106
NHDFWJZTWPNQNJ-UHFFFAOYSA-O,NHDFWJZTWPNQNJ,OCC[NH+](CCO)CC(O)COCCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,1.0,0.0773396119475364,0.0892837420105934,0.5553309321403503
NHGOPUUUGHBRSD-LDADJPATSA-N,NHGOPUUUGHBRSD,C=C(C)CNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.6896921992301941
NHLONAYRLFLAQD-UHFFFAOYSA-N,NHLONAYRLFLAQD,Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3cc(C)on3)sc2n1,geom_drugs,True,batch2,0.5463443398475647,2.201327106376993e-06,0.0113397892564535,0.1214213818311691
NHNXQSZGTZWFIW-UHFFFAOYSA-N,NHNXQSZGTZWFIW,CCNc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1,geom_drugs,True,batch2,0.9427480697631836,8.25189272291027e-05,0.0119534907862544,0.1206528097391128
NHOJPYNZTXRVNF-UHFFFAOYSA-N,NHOJPYNZTXRVNF,Nc1nc2ccc(C(=O)NCCOC(=O)C3CCCCC3)cc2s1,geom_drugs,True,batch2,0.6679243445396423,0.0020539630204439,0.0462625622749328,0.6293007731437683
NHPGADRSDBMPHX-UHFFFAOYSA-N,NHPGADRSDBMPHX,O=C(Nc1ccccc1N1CCCCC1)c1cccc(Cl)c1,geom_drugs,True,batch2,0.7336087822914124,0.0,0.0,0.3104832470417022
NHXUUHQBQCYVAY-UHFFFAOYSA-O,NHXUUHQBQCYVAY,O=C(CN1C2=NCC[NH+]2c2ccccc21)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.8454599976539612,0.0028258962556719,0.0499940663576126,0.2205105274915695
NHYNJGLOYJMKJH-UHFFFAOYSA-N,NHYNJGLOYJMKJH,Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CCCCC1,geom_drugs,True,batch2,0.8754721879959106,0.0,0.0,0.3009034991264343
NHZBQJDEXLJZPQ-UHFFFAOYSA-O,NHZBQJDEXLJZPQ,COc1cc(C[NH+]2CCC(C)CC2)ccc1OCc1ccccc1,geom_drugs,True,batch2,1.0,0.0704294666647911,0.1180318221449852,0.8512139916419983
NICHJVDQFWARSF-UHFFFAOYSA-N,NICHJVDQFWARSF,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,geom_drugs,True,batch2,0.6460495591163635,0.0003272191097494,0.0446545183658599,0.0
NICWIFFDVCKZGG-UHFFFAOYSA-N,NICWIFFDVCKZGG,CCNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.7076653242111206,0.0,0.0,0.2137583643198013
NIGJPTCHWRQBHJ-UHFFFAOYSA-O,NIGJPTCHWRQBHJ,CCOC(=O)C1CCC[NH+](CCC(=O)Nc2cc(C)ccc2C)C1,geom_drugs,True,batch2,1.0,0.0435229912400245,0.085258737206459,0.3919412493705749
NIPUPOUEGOSAAO-OWOJBTEDSA-N,NIPUPOUEGOSAAO,Oc1cc(CNC(=S)/C=C/c2cc(O)c(O)c(Br)c2)cc(O)c1O,geom_drugs,True,batch2,1.0,0.0,0.0,0.1690520346164703
NITFWLKPVKKRHZ-UHFFFAOYSA-N,NITFWLKPVKKRHZ,O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCCCC1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.2783520221710205
NITXILIYZADBDB-GOSISDBHSA-N,NITXILIYZADBDB,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1,geom_drugs,True,batch2,1.0,0.0043440558947622,0.0446965396404266,0.1748011708259582
NITXILIYZADBDB-SFHVURJKSA-N,NITXILIYZADBDB,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1,geom_drugs,True,batch2,0.9970521926879884,0.0281988102942705,0.0444940105080604,0.6625084280967712
NIYGHLFZKWUHJC-UHFFFAOYSA-N,NIYGHLFZKWUHJC,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1CCCC1,geom_drugs,True,batch2,1.0,0.0116571281105279,0.0441813170909881,0.2400698810815811
NIYQTWPDFVNTLC-UHFFFAOYSA-N,NIYQTWPDFVNTLC,O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.8973469734191895,0.0214316044002771,0.0459324568510055,0.0
NJBRCEYVYCSGRP-UHFFFAOYSA-N,NJBRCEYVYCSGRP,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NCCN)n2)cc1,geom_drugs,True,batch2,0.8413913249969482,0.0083881607279181,0.1630607396364212,0.1929057091474533
NJCAKELJHNGMBR-UHFFFAOYSA-N,NJCAKELJHNGMBR,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0993888229131698,0.1105385944247245,0.8606662750244141
NJEFZJLRKRWAHK-LBPRGKRZSA-N,NJEFZJLRKRWAHK,NC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2Cl)no1,geom_drugs,True,batch2,1.0,0.0300670694559812,0.118232287466526,0.2791830599308014
NJGFDHQBEXHXPZ-UHFFFAOYSA-N,NJGFDHQBEXHXPZ,COc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1,geom_drugs,True,batch2,1.0,0.0599072016775608,0.1368048042058944,0.7971193194389343
NJGYKWVVSHWJLC-UHFFFAOYSA-N,NJGYKWVVSHWJLC,CCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCC,geom_drugs,True,batch2,1.0,0.0,0.0,0.3082372546195984
NJHGBSAICIYFRC-UHFFFAOYSA-N,NJHGBSAICIYFRC,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0666963681578636
NJHXMJNYZDCUGW-KAMYIIQDSA-N,NJHXMJNYZDCUGW,O=C1/C(=C/c2ccccc2)NC(=S)N1CCCn1ccnc1,geom_drugs,True,batch2,0.8973469734191895,0.1913521289825439,0.1937300413846969,0.8346283435821533
NJJZSOGGXHHVNO-VLGSPTGOSA-N,NJJZSOGGXHHVNO,CC1=CS/C(=C(/C#N)C(=O)NCc2ccco2)N1c1ccccc1,geom_drugs,True,batch2,0.86733478307724,0.0,0.0,0.0
NJLGZVPQXPZQFS-UHFFFAOYSA-N,NJLGZVPQXPZQFS,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1cccnc1,geom_drugs,True,batch2,0.5463443398475647,3.895919689966831e-06,0.1466804593801498,0.0
NJNXEQZYMFOLLB-UHFFFAOYSA-N,NJNXEQZYMFOLLB,CC1CCCC(NC(=S)Nc2ccc(SC(F)F)cc2)C1C,geom_drugs,True,batch2,0.7704821825027466,0.0,0.0,0.5895406603813171
NJQVMMGRZUNSCI-UHFFFAOYSA-N,NJQVMMGRZUNSCI,CC(C)CC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.0
NJRVSPYIBGUOCS-UHFFFAOYSA-N,NJRVSPYIBGUOCS,Cc1cc(C)nc(/N=C(\N)Nc2ccc(OCCC(C)C)cc2)n1,geom_drugs,True,batch2,1.0,0.0321437455713748,0.0440882034599781,0.4836199879646301
NJTZRESWTZTRPX-UHFFFAOYSA-N,NJTZRESWTZTRPX,Cc1cc(C)c(C)c(S(=O)(=O)NCCN2CCOCC2)c1C,geom_drugs,True,batch2,0.7798356413841248,0.0,0.0,0.4495795369148254
NJURGPKKWIJLMG-UHFFFAOYSA-N,NJURGPKKWIJLMG,COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)cc(OC)c1,geom_drugs,True,batch2,1.0,0.1382165700197219,0.1416922807693481,0.6552428007125854
NJWBFGWEGFZQPI-UHFFFAOYSA-N,NJWBFGWEGFZQPI,N/C(=N\OC(=O)c1ccccc1F)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,0.6201061010360718,0.0033045038580894,0.048290479928255,0.5669291019439697
NJZWRVOHAWZMCW-UHFFFAOYSA-N,NJZWRVOHAWZMCW,S=C(NCc1ccco1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1635222882032394
NKBBUUNAVOMVER-INIZCTEOSA-N,NKBBUUNAVOMVER,COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)NCC2,geom_drugs,True,batch2,0.94516521692276,0.0495562814176082,0.1359456032514572,0.2209857106208801
NKBBUUNAVOMVER-UHFFFAOYSA-N,NKBBUUNAVOMVER,COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)NCC2,geom_drugs,True,batch2,0.94516521692276,0.131772831082344,0.1391900926828384,0.4546757936477661
NKERTIBVESTPFT-UHFFFAOYSA-N,NKERTIBVESTPFT,CSc1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C(C)=O,geom_drugs,True,batch2,1.0,0.0613619424402713,0.1394849568605423,0.99931001663208
NKETVSNWDVDZFI-UHFFFAOYSA-N,NKETVSNWDVDZFI,CCN(CC1COc2ccccc2O1)C(=S)NC1CC2CCC1C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.1714317500591278
NKGHPSGMQBDRGQ-UHFFFAOYSA-N,NKGHPSGMQBDRGQ,CCOc1ccc(Nc2nc(CC(=O)OC)cc(=O)[nH]2)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0087571190670132,0.0423227474093437,0.4992561638355255
NKGPQCKQPBCEIH-UHFFFAOYSA-N,NKGPQCKQPBCEIH,C=C(C)CNC(=S)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch2,0.6501182317733765,0.0,0.0,0.588167667388916
NKIITIVYWXGABX-UHFFFAOYSA-N,NKIITIVYWXGABX,COc1ccccc1C1CCN(Cc2ccc(C)cc2)CC1,geom_drugs,True,batch2,1.0,0.1257701963186264,0.1314243376255035,0.6463102102279663
NKKNWVXKSZKAHO-UHFFFAOYSA-N,NKKNWVXKSZKAHO,O=C(CCc1ccncc1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5995898842811584
NKLBRRASKVTKIJ-UHFFFAOYSA-O,NKLBRRASKVTKIJ,C[NH+](CCOC(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1,geom_drugs,True,batch2,1.0,0.0425025448203086,0.0860313475131988,0.0
NKLGHVMBNHXNNG-FQEVSTJZSA-N,NKLGHVMBNHXNNG,Oc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1,geom_drugs,True,batch2,0.9970521926879884,0.059327807277441,0.1507980525493621,0.3781813383102417
NKLGHVMBNHXNNG-HXUWFJFHSA-N,NKLGHVMBNHXNNG,Oc1ccc(C[C@@H]2CNCCN2CCCCC2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.1357803046703338,0.1475074142217636,0.630436360836029
NKNMHYWYHRTWCN-UHFFFAOYSA-N,NKNMHYWYHRTWCN,COC(=O)CCC(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,geom_drugs,True,batch2,0.8454599976539612,0.0201825704425573,0.0438144169747829,0.0
NKRBLHPWVSJWBV-UHFFFAOYSA-N,NKRBLHPWVSJWBV,Cc1cccc(CCNC(=O)C2CCCN(c3cnccn3)C2)c1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0577989891171455
NKRZKHUJLKKVKC-UHFFFAOYSA-N,NKRZKHUJLKKVKC,CCCC#CCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch2,1.0,0.042111687362194,0.1100154668092727,0.0
NKSHZWHMKGRDEP-UHFFFAOYSA-N,NKSHZWHMKGRDEP,CCc1ccc(-c2nc(CN3CCCC(C(=O)O)C3)c(C)o2)cc1,geom_drugs,True,batch2,1.0,0.1205552518367767,0.1338015049695968,0.8022205233573914
NKTVEIOKRCFGBI-UHFFFAOYSA-N,NKTVEIOKRCFGBI,CN(C)CC1CCCCC1OC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1,geom_drugs,True,batch2,1.0,0.0708075240254402,0.0809890255331993,0.5157339572906494
NKTXGFKBAKGWTK-UHFFFAOYSA-O,NKTXGFKBAKGWTK,COc1ccc(OCCCC[NH+](C)Cc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.037096057087183,0.1347816586494445,0.0
NKWQKUFXMMJQHI-UHFFFAOYSA-N,NKWQKUFXMMJQHI,CC(C)C(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.6535141468048096
NKZWAUXPSDPBMX-UHFFFAOYSA-N,NKZWAUXPSDPBMX,O=C(NC(C(=O)c1ccccc1)N1CCCCCC1)c1ccco1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.0955768525600433
NLCOQMMLXJBPFU-UHFFFAOYSA-N,NLCOQMMLXJBPFU,O=C(CCN1CCOCC1)NNC(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch2,0.8495286703109741,0.0338829755783081,0.0434344746172428,0.3338677287101745
OAXVLVAYDHVLJI-UHFFFAOYSA-N,OAXVLVAYDHVLJI,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)nc1,geom_drugs,True,batch2,0.6857905387878418,0.0,0.0,0.243480697274208
OYCJQUVRJNGLKX-UHFFFAOYSA-N,OYCJQUVRJNGLKX,COc1cccc(NC(=O)C(c2ccccc2)N2CCCCC2)c1,geom_drugs,True,batch2,1.0,0.0803970247507095,0.1165246590971946,0.4054989814758301
OYDRDBFQHXTWNQ-UHFFFAOYSA-N,OYDRDBFQHXTWNQ,CC(C)c1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n[nH]1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2568791210651397
OYGQNZSBCYBWDD-UHFFFAOYSA-N,OYGQNZSBCYBWDD,CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,geom_drugs,True,batch2,1.0,0.1037789061665535,0.1381643414497375,0.3816673755645752
OYILQPNEWGSQHK-UHFFFAOYSA-N,OYILQPNEWGSQHK,CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)CCC3)CC1,geom_drugs,True,batch2,0.8017104268074036,0.1053977087140083,0.1063235104084014,0.5992807149887085
OYLJDKZZHNKQAX-UHFFFAOYSA-N,OYLJDKZZHNKQAX,CCCc1ccc(OCc2ccc(C(=O)NN)o2)c(OC)c1,geom_drugs,True,batch2,1.0,0.0439359694719314,0.0439360402524471,0.7531838417053223
OYMHAPWTYNOOOP-UHFFFAOYSA-N,OYMHAPWTYNOOOP,CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccc(Br)cc1,geom_drugs,True,batch2,0.1515921652317047,0.0130118485540151,0.0315212421119213,0.2189849615097046
OYOQIJPHFVGZAX-UHFFFAOYSA-N,OYOQIJPHFVGZAX,CN1C2CCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2,geom_drugs,True,batch2,1.0,0.0689785629510879,0.1240612342953682,0.7892218232154846
OYRHOCSGNKHCRS-UHFFFAOYSA-N,OYRHOCSGNKHCRS,CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2C)C1,geom_drugs,True,batch2,0.8333140015602112,0.0021908460184931,0.0433968231081962,0.4584696292877197
OYSCHVIBYPFAIX-UHFFFAOYSA-N,OYSCHVIBYPFAIX,O=C1CCN(Cc2ccccc2)CCN1CCOc1ccccc1,geom_drugs,True,batch2,1.0,0.1088917925953865,0.1238318681716919,0.7307093143463135
OYSIKABTKLFMDM-VOTSOKGWSA-N,OYSIKABTKLFMDM,O=C(/C=C/c1ccccc1)NC(N1CCOCC1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.1707559525966644
OYTMJMGKJHXVGJ-UHFFFAOYSA-N,OYTMJMGKJHXVGJ,O=C(c1ccc(Br)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,0.9232904314994812,0.0865700617432594,0.1403698474168777,0.4176967144012451
OYTPWRCGKXGOBJ-UHFFFAOYSA-O,OYTPWRCGKXGOBJ,CCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.49817955493927
OYYIDMYCYILPNZ-UHFFFAOYSA-N,OYYIDMYCYILPNZ,COC(=O)c1cc(NC(=O)CSc2nnc(N)s2)ccc1Cl,geom_drugs,True,batch2,0.4466391503810882,0.0022450436372309,0.0469001643359661,0.5398954749107361
OYZJLCWNBCGNBL-UHFFFAOYSA-N,OYZJLCWNBCGNBL,O=C(Cc1c(F)cccc1Cl)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.1124909520149231
OZDKLSXJLYJSQW-UHFFFAOYSA-N,OZDKLSXJLYJSQW,Cc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1C,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.0
OZEFPPKPFJGKSL-UHFFFAOYSA-N,OZEFPPKPFJGKSL,COc1cccc(OC)c1C(=O)O/N=C(\N)c1ccncc1,geom_drugs,True,batch2,1.0,0.0171542856842279,0.0458146929740905,0.1371728181838989
OZGSOKDOBADRDJ-UHFFFAOYSA-N,OZGSOKDOBADRDJ,O=[N+]([O-])c1ccc(N2CCCCC2)c(Cl)c1N1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3187697231769562
OZJAFRKWWJNGFI-UHFFFAOYSA-N,OZJAFRKWWJNGFI,CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch2,1.0,0.0069065643474459,0.1273267120122909,0.2725056111812591
OZJSIZWZVYVUQC-UHFFFAOYSA-N,OZJSIZWZVYVUQC,S=C(Nc1ccccc1)N1CCN(C(=S)Nc2ccccc2)CC1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.4122026562690735
OZKNLHUHDSYABU-UHFFFAOYSA-O,OZKNLHUHDSYABU,O=C(C[NH2+]CCc1ccccc1)N1CCc2ccccc2C1,geom_drugs,True,batch2,1.0,0.0527821667492389,0.1411002576351165,0.0
OZLINPQJPZYEMP-UHFFFAOYSA-N,OZLINPQJPZYEMP,CCC(C)(C)n1nnnc1C(CC(C)C)N1CCC(C(N)=O)CC1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.9357467889785768
OZMZBFYVNNVZIM-GHRIWEEISA-N,OZMZBFYVNNVZIM,C/C(=C\c1ccccc1)CN1CCN(C(C)C)C(CCO)C1,geom_drugs,True,batch2,1.0,0.0322979390621185,0.1376563906669616,0.0
OZOKUTKRMHAFKF-UHFFFAOYSA-N,OZOKUTKRMHAFKF,Cc1cc(C)c(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)o1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8036084771156311
OZRQIATWUAJNHF-UHFFFAOYSA-N,OZRQIATWUAJNHF,CCN(CC)S(=O)(=O)c1cccc(NC2=NCCCCC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6704785227775574
OZRQMWIPQPVTRT-UHFFFAOYSA-N,OZRQMWIPQPVTRT,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,geom_drugs,True,batch2,0.9232904314994812,0.0018246353138238,0.0437805242836475,0.1888400763273239
OZWRNLUDQVRONC-UHFFFAOYSA-N,OZWRNLUDQVRONC,OCC1(CCc2ccccc2)CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0801106989383697,0.1326607763767242,0.5764809250831604
OZXJRYIPSBLOOT-UHFFFAOYSA-N,OZXJRYIPSBLOOT,COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CCOCC1,geom_drugs,True,batch2,0.7676295638084412,0.0057041486725211,0.0465457364916801,0.2364310026168823
OZZIJTXTYXPEJY-UHFFFAOYSA-O,OZZIJTXTYXPEJY,CCCCCCCc1c(O)nc(SCC[NH+]2CCOCC2)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0227354113012552,0.1218174844980239,0.3015697300434112
PABJGQHFHNANMW-UHFFFAOYSA-N,PABJGQHFHNANMW,S=C1NCN(CCc2ccccc2)CN1Cc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1587600708007812
PADVCUJHQUFPMP-UHFFFAOYSA-N,PADVCUJHQUFPMP,O=C(c1ccccc1)N1CCN(CCc2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.1046720221638679,0.1048774942755699,0.787351131439209
PADWIGXECYZADR-UHFFFAOYSA-N,PADWIGXECYZADR,Cc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1,geom_drugs,True,batch2,0.9929835200309752,0.0361034795641899,0.0434947684407234,0.0
PAIOUHGNWUEYKC-UHFFFAOYSA-N,PAIOUHGNWUEYKC,OCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,geom_drugs,True,batch2,1.0,0.0218483377248048,0.1260295361280441,0.0
PAJAFJXPYSPZBO-UHFFFAOYSA-N,PAJAFJXPYSPZBO,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(Cl)cc1,geom_drugs,True,batch2,1.0,0.0109447073191404,0.0429596602916717,0.641731858253479
PAKQAHNCXZCIGZ-UHFFFAOYSA-N,PAKQAHNCXZCIGZ,O=[N+]([O-])c1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PALAJFUMXSBILM-UHFFFAOYSA-N,PALAJFUMXSBILM,O=S(=O)(c1ccccc1)N1CCC(N2CCCCCC2)CC1,geom_drugs,True,batch2,1.0,0.0869506672024726,0.1063073351979255,0.5237871408462524
PALXEUVWNGHGKV-UHFFFAOYSA-N,PALXEUVWNGHGKV,Oc1cc2c(cc1C(c1ccc(Cl)c(Cl)c1)N1CCCC1)OCO2,geom_drugs,True,batch2,0.7676295638084412,0.002663014922291,0.132371187210083,0.0
PAOOBIYLRVXJOM-UHFFFAOYSA-N,PAOOBIYLRVXJOM,Cc1ccnc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)c1,geom_drugs,True,batch2,1.0,0.0483947657048702,0.0970413163304328,0.0
PAPGUHQDPFIYQU-UHFFFAOYSA-O,PAPGUHQDPFIYQU,O=C(C1CCC[NH+](Cc2ccc(Cl)cc2)C1)N1CCCCC1,geom_drugs,True,batch2,1.0,0.0388418659567832,0.137037456035614,0.0
PARMKERRNYZWEM-UHFFFAOYSA-N,PARMKERRNYZWEM,COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1OC,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.0
PATDWCYBNWFRDO-UHFFFAOYSA-N,PATDWCYBNWFRDO,CN(C)CCN=Cc1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0225661825388669,0.0737733766436576,0.1368065923452377
PATGJBRXGOWEMN-UHFFFAOYSA-N,PATGJBRXGOWEMN,Fc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.0
PAVUUPCGSDKDRN-UHFFFAOYSA-N,PAVUUPCGSDKDRN,Fc1ccc(CN2CCN3CCCC3C2C2CCCCC2)cc1F,geom_drugs,True,batch2,0.8989834189414978,0.0218426212668418,0.1343441754579544,0.2168865799903869
PAWJOLDYSVNDLF-UHFFFAOYSA-N,PAWJOLDYSVNDLF,CCCCCCOc1ccc(CN2CCN(CC)CC2)cc1,geom_drugs,True,batch2,1.0,0.1284448653459549,0.1346947848796844,0.685596764087677
PAZAYSWJIZATQD-UHFFFAOYSA-N,PAZAYSWJIZATQD,COc1ccc(CC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.0
PBAUFUVAPZRWLA-UHFFFAOYSA-N,PBAUFUVAPZRWLA,CC(C(=O)Nc1cccc(C#N)c1)N(C)CCOc1ccccc1,geom_drugs,True,batch2,1.0,0.0176133979111909,0.1311070621013641,0.0
PBBAGHKMIHSPJP-VQLDENSZSA-N,PBBAGHKMIHSPJP,CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)Cn1nnnc1N,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PBBNFPFIUACSDL-UHFFFAOYSA-N,PBBNFPFIUACSDL,CCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1,geom_drugs,True,batch2,0.8535974025726318,0.0771275758743286,0.080810971558094,0.0
PBBWYCAMPRXCHF-UHFFFAOYSA-O,PBBWYCAMPRXCHF,COc1ccc(-c2csc(N[NH2+]C3=NCCCCC3)n2)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0527187101542949,0.1634843349456787,0.4723993241786957
PBBXBCYFLZBTIC-UHFFFAOYSA-N,PBBXBCYFLZBTIC,C=CCNC(=S)N1CCC(C(=O)c2ccc(OC)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1390995979309082
PBDIMGYCWCHOGE-UHFFFAOYSA-O,PBDIMGYCWCHOGE,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)[NH2+]C3CC3)cc2)CC1,geom_drugs,True,batch2,0.9970521926879884,0.0521247312426567,0.1202250346541404,0.0
PBEBCFQXCNGADO-UHFFFAOYSA-N,PBEBCFQXCNGADO,Cc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C2CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3678324520587921
PBFQITVDCZVKMR-UHFFFAOYSA-N,PBFQITVDCZVKMR,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)NC1CCCC1,geom_drugs,True,batch2,1.0,0.0332834050059318,0.0914712995290756,0.2732400894165039
PBFRGEGTZRVYPI-UHFFFAOYSA-N,PBFRGEGTZRVYPI,Cc1ccc(CNC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PBFYXGZMUFFNNM-UHFFFAOYSA-N,PBFYXGZMUFFNNM,COc1ccc(OC)c2c(C)cc(N3CCCCCC3)nc12,geom_drugs,True,batch2,1.0,0.0728402286767959,0.1176900342106819,0.3165886700153351
PBIDASPWDOYNKT-LPYMAVHISA-N,PBIDASPWDOYNKT,N#CC1=CN(Cc2ccccc2)C=C(/C=N/Nc2ccccc2)C1,geom_drugs,True,batch2,0.6719930768013,0.0,0.0,0.8078073263168335
PBIHNXAJBLOCMX-UHFFFAOYSA-N,PBIHNXAJBLOCMX,Cc1ccc(Cl)cc1NC(=S)NCCCSC1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4677492976188659
PBJHOGNIQFLWPL-UHFFFAOYSA-N,PBJHOGNIQFLWPL,Cc1ccnc(N2CCCC(C(=O)NCc3cccs3)C2)n1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.0
PBKMOQKLVMSLBX-UHFFFAOYSA-N,PBKMOQKLVMSLBX,CN(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PBLKYWYSALBZSA-UHFFFAOYSA-N,PBLKYWYSALBZSA,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cccc(OC)c1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
PBLSLAYXBLOYBO-UHFFFAOYSA-N,PBLSLAYXBLOYBO,COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CCCC1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.2227280437946319
PBMKKGSVSNVDKN-UHFFFAOYSA-N,PBMKKGSVSNVDKN,O=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
PBNJGMAIWKFONB-UHFFFAOYSA-N,PBNJGMAIWKFONB,COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccc(F)cc1,geom_drugs,True,batch2,0.7445386648178101,0.0151404971256852,0.0465888231992721,0.5692836046218872
PBPLMXZTKKHCIJ-UHFFFAOYSA-O,PBPLMXZTKKHCIJ,CCOc1ccc(Cl)cc1C[NH2+]CCCSc1nc(C)cc(C)n1,geom_drugs,True,batch2,0.9929835200309752,0.0423831231892108,0.1386347115039825,0.0
PBQOMWDSAYDUSJ-UHFFFAOYSA-N,PBQOMWDSAYDUSJ,COc1cccc(C(=O)C2CCCN(Cc3ccc(F)cc3)C2)c1,geom_drugs,True,batch2,1.0,0.0500888377428054,0.1430351883172989,0.0
PBUKUBONNQAXMX-UHFFFAOYSA-O,PBUKUBONNQAXMX,CCOC(=O)c1cnc2c(Cl)cccc2c1NCC[NH+](C)C,geom_drugs,True,batch2,0.8292453289031982,0.0392603799700737,0.0824890881776809,0.4755445718765259
PBYDVOJPMHDHHT-UHFFFAOYSA-N,PBYDVOJPMHDHHT,CC1(NC(=S)Nc2ccc3ccccc3c2)CCS(=O)(=O)C1,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.4640544950962066
PBYUVGZTMHHJAK-UHFFFAOYSA-N,PBYUVGZTMHHJAK,O=C(CN1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0906144827604293,0.0953250527381897,0.5393295288085938
PBZFNQKIGGFCMA-UHFFFAOYSA-N,PBZFNQKIGGFCMA,CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,geom_drugs,True,batch2,1.0,0.1335633397102356,0.1339680850505828,0.6253824830055237
PCDJYWDCDHAQKE-FNORWQNLSA-N,PCDJYWDCDHAQKE,O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccn1,geom_drugs,True,batch2,0.9686915278434752,0.0,0.0,0.1342124938964843
PCFYVQPMXRBNFB-UHFFFAOYSA-N,PCFYVQPMXRBNFB,Cc1ccccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,geom_drugs,True,batch2,0.9480178356170654,0.0488765649497509,0.1449955105781555,0.0
PCKGDQQDSSOEMM-UHFFFAOYSA-N,PCKGDQQDSSOEMM,O=[N+]([O-])c1ccc(N2CCN(CCOCCO)CC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,1.0,0.1228957399725914,0.127581238746643,0.7274866104125977
PCLFLMXZOWJNHB-UHFFFAOYSA-N,PCLFLMXZOWJNHB,Cc1nc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.5807807445526123
PCLHKGUXLPVCAI-UDWIEESQSA-N,PCLHKGUXLPVCAI,N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccsc1,geom_drugs,True,batch2,0.7676295638084412,0.000576352875214,0.0116389887407422,0.4227872192859649
PCLJRUFFIAQPFH-UHFFFAOYSA-N,PCLJRUFFIAQPFH,OCCC1CN(Cc2ccon2)CCN1Cc1ccccc1,geom_drugs,True,batch2,1.0,0.0385258682072162,0.1164877414703369,0.0
PCNBTDSMRUMXKS-UHFFFAOYSA-N,PCNBTDSMRUMXKS,COc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)c(OC)c1,geom_drugs,True,batch2,0.94516521692276,0.0390764661133289,0.0406871661543846,0.3490663766860962
PCNZNIVBYSJFKW-UHFFFAOYSA-N,PCNZNIVBYSJFKW,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch2,1.0,0.1249261870980262,0.124948039650917,0.5649430751800537
PCOBBVZJEWWZFR-UHFFFAOYSA-O,PCOBBVZJEWWZFR,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1[NH3+],geom_drugs,True,batch2,0.8932783007621765,0.0403567254543304,0.0448053628206253,0.6753950119018555
PCPGFUCJDSXMAF-UHFFFAOYSA-N,PCPGFUCJDSXMAF,O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(F)cc1,geom_drugs,True,batch2,0.9751774072647096,0.0,0.0,0.5858421921730042
PCPIXIZIQACFDK-UHFFFAOYSA-N,PCPIXIZIQACFDK,CCCCCCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.1100239530205726
PCQZHJBMIAHXRZ-BJMVGYQFSA-N,PCQZHJBMIAHXRZ,CCOc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)ccc1O,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.0
PCRMKKMKFBAEKN-UHFFFAOYSA-N,PCRMKKMKFBAEKN,CCN(CC)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch2,0.8495286703109741,0.0063621080480515,0.1135298535227775,0.2077236920595169
PCSZMBNFDRKOBH-UHFFFAOYSA-N,PCSZMBNFDRKOBH,Cc1ccc2c(c1)c1cccc3c1n2CCN3CCC(N)=O,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.0
PCTRYMLLRKWXGF-UHFFFAOYSA-O,PCTRYMLLRKWXGF,CCCC[NH2+]c1c(C(=O)OCC)c(C)nc2c1cnn2CC,geom_drugs,True,batch2,0.7457547783851624,0.0058911060914397,0.0433403439819812,0.4016692340373993
PCTYBBRBVZHYJH-UHFFFAOYSA-N,PCTYBBRBVZHYJH,CCCCCC(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5720798969268799
PCWIIXOPLHDBSJ-UHFFFAOYSA-N,PCWIIXOPLHDBSJ,COCCN(C(=S)Nc1ccccc1C)C(C)c1ccco1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.41902956366539
PCWMEJCLLUUVOT-UHFFFAOYSA-N,PCWMEJCLLUUVOT,CNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch2,0.6979365348815918,0.0,0.0,0.4279875755310058
PCYOBDVYBZDLGQ-UHFFFAOYSA-N,PCYOBDVYBZDLGQ,O=C(CN1CCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0415614694356918,0.1451461315155029,0.8753209114074707
PDFNQFKOWIQHLD-UHFFFAOYSA-N,PDFNQFKOWIQHLD,c1ccc(CN2CCC3(CC2)Nc2ccccc2CO3)cc1,geom_drugs,True,batch2,1.0,0.1344572007656097,0.1367207467555999,0.7860219478607178
PDGOQJHRISOWIS-CSKARUKUSA-N,PDGOQJHRISOWIS,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.0
PDGWLXMAHRVODU-UHFFFAOYSA-N,PDGWLXMAHRVODU,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C#Cc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6122815608978271
PDIQWISRAALROZ-UHFFFAOYSA-O,PDIQWISRAALROZ,COc1ccc(C[NH2+]Cc2cccc(OC)c2OC)cc1Br,geom_drugs,True,batch2,1.0,0.10254917293787,0.1221199855208396,0.6345974802970886
PDKLWPSFFQESMQ-UHFFFAOYSA-N,PDKLWPSFFQESMQ,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,geom_drugs,True,batch2,0.7676295638084412,0.0,0.0,0.8088338971138
PDLFBOJFVSJZHB-HMMYKYKNSA-N,PDLFBOJFVSJZHB,Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0764278993010521,0.1380664408206939,0.331716388463974
PDLUASJINXEMLY-UHFFFAOYSA-N,PDLUASJINXEMLY,Cc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)n[nH]1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1140232682228088
PDMHICMFOPITJO-UHFFFAOYSA-N,PDMHICMFOPITJO,Cc1cc(C)cc(NC(=O)Nc2ccccc2N2CCCCC2)c1,geom_drugs,True,batch2,0.8973469734191895,0.0095294257625937,0.0433556959033012,0.2020369321107864
PDNQEQLPPGCQPW-UHFFFAOYSA-N,PDNQEQLPPGCQPW,O=C(NNc1ccccc1)C(CCO)C(=O)NNc1ccccc1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.3962829709053039
PDNZQQNYZWNULD-WOJGMQOQSA-N,PDNZQQNYZWNULD,CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1,geom_drugs,True,batch2,1.0,0.1341544091701507,0.1341727077960968,0.7169924974441528
PDOHPXFQSLXGKB-MKMNVTDBSA-N,PDOHPXFQSLXGKB,COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc(OC)c1O,geom_drugs,True,batch2,0.6460495591163635,0.0465559661388397,0.0475522242486476,0.4434414207935333
PDOOHGJKJOJDBE-UHFFFAOYSA-N,PDOOHGJKJOJDBE,CN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1,geom_drugs,True,batch2,1.0,0.110114000737667,0.1346107423305511,0.4302973449230194
PDPJCNBRQBVQGQ-UHFFFAOYSA-N,PDPJCNBRQBVQGQ,O=C(NC1CCN(Cc2ccccc2)CC1)c1c(F)cccc1F,geom_drugs,True,batch2,1.0,0.0791414529085159,0.1172337681055069,0.5837895274162292
PDTAZOCERJJOKM-UHFFFAOYSA-N,PDTAZOCERJJOKM,C=CCN(CC=C)Cc1c(C)[nH]c2c(C)c(C)ccc2c1=O,geom_drugs,True,batch2,1.0,0.0427821241319179,0.0922342613339424,0.0
PDVHJMJFGRFDBY-UHFFFAOYSA-N,PDVHJMJFGRFDBY,N/C(=N\OC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.6201061010360718,0.0021590925753116,0.0463278330862522,0.6822963356971741
PDVJTRHIVRRMOT-UHFFFAOYSA-N,PDVJTRHIVRRMOT,N#Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0145280910655856,0.0647590607404708,0.372875839471817
PDWYZDGUWZRHTB-UHFFFAOYSA-N,PDWYZDGUWZRHTB,COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.8144236207008362
PDYFVULYMMSZNY-UHFFFAOYSA-N,PDYFVULYMMSZNY,CN1CCN(C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,1.0,0.0313120670616626,0.0635543912649154,0.0
PDYSEFFJGYJEDY-UHFFFAOYSA-N,PDYSEFFJGYJEDY,Cc1cc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Br,geom_drugs,True,batch2,1.0,0.0,0.0,0.2422550618648529
PDZNUYPGXCZLNO-UHFFFAOYSA-N,PDZNUYPGXCZLNO,N#CC1=C(S)N(c2ccc(F)cc2)C2(CCCCC2)NC1=O,geom_drugs,True,batch2,0.5970152020454407,0.0,0.0,0.6734970211982727
PEBCCOUHSYFYRR-UHFFFAOYSA-N,PEBCCOUHSYFYRR,CC(C)c1ccccc1N=C1SCCN1C1CCS(=O)(=O)C1,geom_drugs,True,batch2,0.8017104268074036,0.0562611073255538,0.0857177898287773,0.3418671488761902
PECMYVLJPLAFKN-UHFFFAOYSA-N,PECMYVLJPLAFKN,CC(C(=O)NCC1CCCCC1)N(C)Cc1ccc(Cl)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PEDWTSPDIWXPOU-UHFFFAOYSA-N,PEDWTSPDIWXPOU,COc1ccc(NC2=NCC(Cc3ccc(Br)cc3)S2)cc1,geom_drugs,True,batch2,1.0,0.0587370060384273,0.1190067008137703,0.0
PEFBDWNRLGOSPE-UHFFFAOYSA-N,PEFBDWNRLGOSPE,Cc1ccc(N(c2ncnc(N)c2[N+](=O)[O-])C2CCCCC2)cc1,geom_drugs,True,batch2,0.8714034557342529,0.036711685359478,0.0525131672620773,0.5426684617996216
PEGBPTHNDSZBQP-UHFFFAOYSA-N,PEGBPTHNDSZBQP,CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCCC3)C1,geom_drugs,True,batch2,1.0,0.0541770048439502,0.1209941655397415,0.2303150743246078
PEKLBBLTPDWNAA-UHFFFAOYSA-N,PEKLBBLTPDWNAA,COc1cccc(N2C(=O)CC(NNC(=O)c3cccs3)C2=O)c1,geom_drugs,True,batch2,0.8932783007621765,0.0,0.0,0.0
PEKUDMBLQRHYFI-UHFFFAOYSA-N,PEKUDMBLQRHYFI,CCOc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch2,0.9751774072647096,0.0,0.0,0.5082626938819885
PEKWLLJAECDNDK-UHFFFAOYSA-N,PEKWLLJAECDNDK,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cc(Cl)cc(Cl)c1,geom_drugs,True,batch2,0.7433376312255859,0.0177874863147735,0.0435265377163887,0.3372335433959961
PELOEQDOYIGWOO-UHFFFAOYSA-N,PELOEQDOYIGWOO,COc1cccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])c1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.5763859152793884
PEMFJPKNRUCSFH-UHFFFAOYSA-N,PEMFJPKNRUCSFH,Cc1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.0
PEMMICOLBWLJSH-UHFFFAOYSA-N,PEMMICOLBWLJSH,C=CCNC(=S)NNC(=O)C(CCCC)CC(O)COCC(C)C,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.490159809589386
PENRCLWAKGETBX-UHFFFAOYSA-O,PENRCLWAKGETBX,C[NH+](C)CCCN(C(=O)c1ccco1)c1nc2ccc(Br)cc2s1,geom_drugs,True,batch2,0.7716982960700989,0.0003003410529345,0.1390931010246276,0.1549901664257049
PEOVEFUTTKNYHF-UHFFFAOYSA-N,PEOVEFUTTKNYHF,CSC1=NC(NCCCO)c2c(sc3c2CC(C)(C)OC3)N1,geom_drugs,True,batch2,0.9232904314994812,0.0154821826145052,0.1360736489295959,0.3050458431243896
PERKQRIVWKEKQF-UHFFFAOYSA-N,PERKQRIVWKEKQF,Cn1c2c(c(=O)n(C)c1=O)CN(CCN1CCNCC1)CN2,geom_drugs,True,batch2,1.0,0.0486633963882923,0.1062768250703811,0.0
PESXSTASGYSYLF-UHFFFAOYSA-N,PESXSTASGYSYLF,CC(C)N(C)Cc1nnnn1CC(=O)N(C)Cc1cccc(Cl)c1,geom_drugs,True,batch2,1.0,0.05739551410079,0.1208967342972755,0.1991211771965026
PEXRCWHIPZNXAH-UHFFFAOYSA-N,PEXRCWHIPZNXAH,Cn1cc(CC(=O)NCCN2CCOCC2)c2ccccc21,geom_drugs,True,batch2,1.0,0.0233327653259038,0.0920220389962196,0.9089778065681458
PEZPMAYDXJQYRV-UHFFFAOYSA-O,PEZPMAYDXJQYRV,NCCNc1ccc(NCC[NH3+])c2c1C(=O)c1ccncc1C2=O,geom_drugs,True,batch2,0.520400881767273,0.004054416436702,0.1396660059690475,0.2704398036003113
PFALCCNINAPKLZ-UHFFFAOYSA-N,PFALCCNINAPKLZ,COc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0007312258821912,0.1367207765579223,0.2047411203384399
PFCARVIFJNRSDH-UHFFFAOYSA-N,PFCARVIFJNRSDH,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1248717010021209,0.1282917708158493,0.5707609057426453
PFDOMIHOTPTBDC-UHFFFAOYSA-O,PFDOMIHOTPTBDC,COc1ccccc1COCC(O)C[NH+]1CCCCC1CO,geom_drugs,True,batch2,1.0,0.1154647320508956,0.1261556297540664,0.6748851537704468
PFENFDGYVLAFBR-UHFFFAOYSA-O,PFENFDGYVLAFBR,CCOC(=O)c1c(N)sc2c1CC[NH+](Cc1ccccc1)C2,geom_drugs,True,batch2,1.0,0.0249111428856849,0.087728351354599,0.3147790133953094
PFFUBHFIRMDASU-UHFFFAOYSA-N,PFFUBHFIRMDASU,CC(CNC(=O)c1ccc(-c2ccccc2)cc1)CN(C)C,geom_drugs,True,batch2,1.0,0.0343949235975742,0.1379527151584625,0.0
PFHTZKMKDNHSOG-UHFFFAOYSA-N,PFHTZKMKDNHSOG,CNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.333077996969223
PFIGCXLRAWKJBQ-UHFFFAOYSA-N,PFIGCXLRAWKJBQ,COc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0977355912327766
PFKNKSUTUCWPSC-UHFFFAOYSA-N,PFKNKSUTUCWPSC,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(C)C)cc1,geom_drugs,True,batch2,0.8195165395736694,0.0227628909051418,0.0648768171668052,0.0
PFNGDDGMMBUOKF-UHFFFAOYSA-N,PFNGDDGMMBUOKF,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,geom_drugs,True,batch2,1.0,0.0017375270836055,0.0730639621615409,0.2411727011203766
PFNYRSXPOORDMA-UHFFFAOYSA-N,PFNYRSXPOORDMA,N/C(=N\OC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccncc1,geom_drugs,True,batch2,0.7716982960700989,0.0313656292855739,0.046491727232933,0.3332597017288208
PFPIHGXINPSFSQ-UHFFFAOYSA-N,PFPIHGXINPSFSQ,CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,geom_drugs,True,batch2,1.0,0.1200112700462341,0.1204464510083198,0.4227474927902221
PFPORCXOCGBIOO-MYFVLZFPSA-N,PFPORCXOCGBIOO,CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1,geom_drugs,True,batch2,0.6979365348815918,0.0,0.0,0.532421886920929
PFPORCXOCGBIOO-UHFFFAOYSA-N,PFPORCXOCGBIOO,CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1,geom_drugs,True,batch2,0.5722878575325012,0.0,0.0,0.7588610053062439
PFRXJEDCOMKDBZ-UHFFFAOYSA-N,PFRXJEDCOMKDBZ,CCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,1.0,0.001888929400593,0.0465458109974861,0.5879731178283691
PFYVONRGUIIHOU-UHFFFAOYSA-N,PFYVONRGUIIHOU,CCn1cc(CN2CCN(C)C(CCO)C2)c2ccccc21,geom_drugs,True,batch2,1.0,0.136301502585411,0.1363086700439453,0.4796372354030609
PGBIHVUBAREEGJ-UHFFFAOYSA-N,PGBIHVUBAREEGJ,CN(NC(=O)c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.1912684887647628
PGEUPHCPTIVPMT-UHFFFAOYSA-N,PGEUPHCPTIVPMT,S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.1635863631963729
PGJASAYGTAHNBI-UHFFFAOYSA-N,PGJASAYGTAHNBI,O=C(NCCNC1CCN(Cc2ccccc2)CC1)c1cccs1,geom_drugs,True,batch2,1.0,0.0156749803572893,0.0960883051156997,0.0
PGLWMWSPUUOAMJ-UHFFFAOYSA-N,PGLWMWSPUUOAMJ,CC1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.0
PGMHSTPSDGMBHS-UHFFFAOYSA-N,PGMHSTPSDGMBHS,COc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,geom_drugs,True,batch2,1.0,0.0429656133055686,0.1858128756284713,0.6657886505126953
PGQUAIGZSLCGHZ-UHFFFAOYSA-N,PGQUAIGZSLCGHZ,CC1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5577753186225891
PGRXTAWOUHFOEW-UHFFFAOYSA-O,PGRXTAWOUHFOEW,COc1ccc(CN2C(=O)CN=C2[NH2+]c2cc(C)ccc2C)cc1,geom_drugs,True,batch2,1.0,0.0197355914860963,0.046647123992443,0.2682170271873474
PGUZBJZWWCSVFU-OTNCPAORSA-N,PGUZBJZWWCSVFU,CON/C=C(\C=Nc1ccccc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,0.833734393119812,0.0078312940895557,0.012625640258193,0.3101853430271148
PHEGRILWIARXIP-UHFFFAOYSA-N,PHEGRILWIARXIP,CC(=O)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1,geom_drugs,True,batch2,1.0,0.0556919574737548,0.1140644252300262,0.0
PHEKNLFVOLMIKW-QPSGOUHRSA-N,PHEKNLFVOLMIKW,CN(C)/C=N/c1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1,geom_drugs,True,batch2,0.9289505481719972,0.0277288276702165,0.0606893673539161,0.691085696220398
PHHLYNIUZKJDFR-UHFFFAOYSA-N,PHHLYNIUZKJDFR,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(Cl)c1Cl,geom_drugs,True,batch2,0.7952245473861694,0.0186596047133207,0.0412887819111347,0.5746139883995056
PHKGKIJYKOSSCR-UHFFFAOYSA-O,PHKGKIJYKOSSCR,CCCCCCOc1ccc(N2C(=O)CC(SCC[NH3+])C2=O)cc1,geom_drugs,True,batch2,1.0,0.0673519670963287,0.1614491045475006,0.6122398972511292
PHKZSVQUEDQOOI-UHFFFAOYSA-N,PHKZSVQUEDQOOI,Nc1cc(N)cc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3837867677211761
PHMYFGQJEZNORV-UHFFFAOYSA-N,PHMYFGQJEZNORV,CN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CCCC2=O,geom_drugs,True,batch2,0.8227894902229309,0.0,0.0,0.0
PHNFGKNEABHJPK-UHFFFAOYSA-N,PHNFGKNEABHJPK,CCOC(=O)c1ccc(NC(=S)NCCc2ccccc2F)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0170686021447181,0.0476330779492855,0.1582633554935455
PHSZHZSCLXMSJC-UHFFFAOYSA-N,PHSZHZSCLXMSJC,Nc1nc(NCC(=O)O)nc(N2CCCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0530629828572273,0.0530703552067279,0.4884723722934723
PHUNHSXROCDOLH-UHFFFAOYSA-N,PHUNHSXROCDOLH,Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1C,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
PHVDAIORHFPGQX-UHFFFAOYSA-N,PHVDAIORHFPGQX,Cc1cc(NC(=O)CN2CCC(O)(c3cccc(F)c3)CC2)no1,geom_drugs,True,batch2,1.0,0.0987527221441268,0.1181908994913101,0.9371166825294496
PHWVFBMAYVHVPQ-UHFFFAOYSA-N,PHWVFBMAYVHVPQ,O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch2,1.0,0.0314076766371727,0.1289276182651519,0.0
PHZMLRPCLYFJLD-UHFFFAOYSA-N,PHZMLRPCLYFJLD,COc1ccccc1-c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.2448005080223083
PHZNVZQXTLLUPY-UHFFFAOYSA-N,PHZNVZQXTLLUPY,COCCCNC(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.2598442733287811
PHZXRTSKKZLQKC-UHFFFAOYSA-N,PHZXRTSKKZLQKC,CN(C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0745805278420448,0.0751429870724678,0.5692504048347473
PIAXJFQBSMIWLR-UHFFFAOYSA-N,PIAXJFQBSMIWLR,Nc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-],geom_drugs,True,batch2,0.9929835200309752,0.0193612165749073,0.0476499795913696,0.0288950223475694
PIDSSJXYDRPMFC-UHFFFAOYSA-N,PIDSSJXYDRPMFC,O=C(c1ccco1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,0.9232904314994812,0.0101492423564195,0.0619832426309585,0.4019777476787567
PIIMDINTTDAQQE-UHFFFAOYSA-O,PIIMDINTTDAQQE,Clc1ccc(OCCCC[NH+]2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,1.0,0.0229578651487827,0.1311624199151992,0.0
PIIUPWCGTSCLSW-UHFFFAOYSA-N,PIIUPWCGTSCLSW,CC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.615460991859436
PIKNGVJZUILGDT-UHFFFAOYSA-N,PIKNGVJZUILGDT,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PIMYSBWAQQENMR-UHFFFAOYSA-N,PIMYSBWAQQENMR,Cc1nnc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)s1,geom_drugs,True,batch2,0.5463443398475647,0.0160195045173168,0.0516649149358272,0.5581673383712769
PINAWXPROPBDBN-UHFFFAOYSA-N,PINAWXPROPBDBN,C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2,geom_drugs,True,batch2,0.7716982960700989,0.0059571121819317,0.0463661774992942,0.1450308412313461
PIONSLKGVXUVDT-UHFFFAOYSA-O,PIONSLKGVXUVDT,O=S(=O)(c1ccc(F)cc1)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch2,1.0,0.0360919572412967,0.1062050610780716,0.0
PIPAJLPNWZMYQA-RYTJFDOTSA-N,Methylatropine nitrate,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,labeled,True,batch0|batch2,1.0,0.0326363667845726,0.0441862717270851,0.4399218261241913
PIPAJLPNWZMYQA-UHFFFAOYSA-N,PIPAJLPNWZMYQA,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,geom_drugs,True,batch2,1.0,0.0410535037517547,0.0457349568605423,0.3480795323848724
PIPAJLPNWZMYQA-WFVVYAPDSA-N,PIPAJLPNWZMYQA,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,geom_drugs,True,batch2,1.0,0.0302710179239511,0.0459865033626556,0.62744140625
PIPBPNUAAOGTCA-UHFFFAOYSA-N,PIPBPNUAAOGTCA,CCCN1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1,geom_drugs,True,batch2,0.9751774072647096,0.064550369977951,0.1309552788734436,0.1103935241699218
PIQPPZIADQBYNC-UHFFFAOYSA-N,PIQPPZIADQBYNC,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4674540162086487
PIRAZAGTGLMJDK-UHFFFAOYSA-N,PIRAZAGTGLMJDK,CCC(C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1,geom_drugs,True,batch2,1.0,0.0221831556409597,0.1202509552240371,0.0
PIVFVYHJMFUBPM-UHFFFAOYSA-N,PIVFVYHJMFUBPM,CCOC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,geom_drugs,True,batch2,0.9220743179321288,0.0013321336591616,0.0431056097149848,0.2350445240736007
PIWGBIFSPGSXQO-UHFFFAOYSA-O,PIWGBIFSPGSXQO,CC1CCN(CC(=O)Nc2ccc([NH+]3CCCCCC3)cc2)CC1,geom_drugs,True,batch2,1.0,0.0456981994211673,0.091517336666584,0.5312333703041077
PIWNUPZBJFRMIY-UHFFFAOYSA-N,PIWNUPZBJFRMIY,O=C(CN1CCOCC1)NCCNS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,0.953302562236786,0.0,0.0,0.132057175040245
PJAMRTSMBXZGCY-UHFFFAOYSA-N,PJAMRTSMBXZGCY,Cn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21,geom_drugs,True,batch2,0.9711086750030518,0.096058003604412,0.1300813257694244,0.7118935585021973
PJJAUJKDOPWQDR-UHFFFAOYSA-N,PJJAUJKDOPWQDR,CCC(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PJOZXWARRPIHPM-UHFFFAOYSA-N,PJOZXWARRPIHPM,COc1ccc(OC)c(S(=O)(=O)N2CCN3CCCC3C2)c1,geom_drugs,True,batch2,0.953302562236786,0.0930343121290206,0.1419179737567901,0.8631757497787476
PJPPJJNKGPZZRO-UHFFFAOYSA-N,PJPPJJNKGPZZRO,O=C(CN1C(=O)COc2ccccc21)NCCN1CCCC1,geom_drugs,True,batch2,1.0,0.1386946141719818,0.1389071494340896,0.5372374653816223
PJQJDLUIIPVZRU-UHFFFAOYSA-N,PJQJDLUIIPVZRU,Fc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1,geom_drugs,True,batch2,0.8211530447006226,0.0048599382862448,0.0049003791064023,0.3745033740997314
PJRBIUKCMMJUOL-UHFFFAOYSA-N,PJRBIUKCMMJUOL,Cc1ccc(O)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PJSTUIZLMYTBTM-DHZHZOJOSA-N,PJSTUIZLMYTBTM,O=C(/C=C/c1ccccc1)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.1407218426465988,0.1430046409368515,0.4663967192173004
PJWHWXPUWHBNRU-UHFFFAOYSA-N,PJWHWXPUWHBNRU,CC(C(c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-],geom_drugs,True,batch2,0.6201061010360718,0.0104946885257959,0.0439364872872829,0.9019758105278016
PJWYNIUPIPOBMF-UHFFFAOYSA-N,PJWYNIUPIPOBMF,COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.284623920917511
PJYRYVJULUFHMD-UHFFFAOYSA-O,PJYRYVJULUFHMD,OC(COCc1cccs1)CN1CC[NH+](c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,1.0,0.093919463455677,0.1104510650038719,0.765934407711029
PJYTUHQZUFFQLZ-UHFFFAOYSA-O,PJYTUHQZUFFQLZ,Cc1ccc(C)c(C(=O)CN2C3=NCCC[NH+]3c3ccccc32)c1,geom_drugs,True,batch2,1.0,0.0020830377470701,0.047805268317461,0.1747253835201263
PKADYRONFOJIFK-UHFFFAOYSA-N,PKADYRONFOJIFK,COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.5646806955337524
PKAIJGXARQUEAV-UHFFFAOYSA-N,PKAIJGXARQUEAV,O=C(Cc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.121065616607666,0.1389705091714859,0.9147387146949768
PKBVRCYCEXZQOA-UHFFFAOYSA-O,PKBVRCYCEXZQOA,COc1cc(C(=O)NCC[NH+]2CCCC2)cc(OC)c1OC,geom_drugs,True,batch2,1.0,0.0317326672375202,0.1399521976709365,0.8985111713409424
PKCORTFBEQEALM-UHFFFAOYSA-N,PKCORTFBEQEALM,CN(C)S(=O)(=O)c1cccc(NC(=S)NC2CCCCC2)c1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
PKEHLSAURISJRP-UHFFFAOYSA-N,PKEHLSAURISJRP,N/C(=N\OC(=O)COc1ccccc1Cl)c1ccc(Cl)cc1,geom_drugs,True,batch2,1.0,0.0411774776875972,0.0467363037168979,0.0402354598045349
PKILJLBAEIAUAF-UHFFFAOYSA-N,PKILJLBAEIAUAF,CCS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch2,0.8535974025726318,1.3889778529119212e-05,0.1639281064271927,0.0
PKIXCYYYKYEXOY-UHFFFAOYSA-N,PKIXCYYYKYEXOY,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1,geom_drugs,True,batch2,0.6817218661308289,0.0,0.0,0.2544358968734741
PKLFGDBGUNXASS-UHFFFAOYSA-N,PKLFGDBGUNXASS,COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.316819816827774
PKNFTRYZNWKASG-UHFFFAOYSA-O,PKNFTRYZNWKASG,CCc1ccc(OCCCC[NH+](C)Cc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.101355992257595,0.1415896713733673,0.5516490936279297
PKNMGNVMKCLCTL-UHFFFAOYSA-N,PKNMGNVMKCLCTL,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccco2)CC1,geom_drugs,True,batch2,0.7198113203048706,0.0020518261007964,0.1347021460533142,0.0279036629945039
PKNUEDARTUTGLI-UHFFFAOYSA-N,PKNUEDARTUTGLI,CC1CCN(c2nnc(N3CCC(C)CC3)c3ccccc23)CC1,geom_drugs,True,batch2,1.0,0.0112638296559453,0.0976376831531524,0.1916394084692001
PKOLGWMPCNWXLU-UHFFFAOYSA-N,PKOLGWMPCNWXLU,Cc1ccsc1-c1nc(CN(C)C(C2CC2)C2CC2)c(C)o1,geom_drugs,True,batch2,0.8932783007621765,0.0508234091103076,0.1418752521276474,0.3437822163105011
PKQFZNMZWKOVRZ-UHFFFAOYSA-N,PKQFZNMZWKOVRZ,COC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c[nH]1,geom_drugs,True,batch2,0.949233889579773,0.0227562375366687,0.063047781586647,0.7624955773353577
PKQXZEBBMUPTPF-UHFFFAOYSA-N,PKQXZEBBMUPTPF,CN(C)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F,geom_drugs,True,batch2,0.8454599976539612,0.0378669314086437,0.0626824721693992,0.6047424077987671
PKSJCVCCSZSDHK-UHFFFAOYSA-N,PKSJCVCCSZSDHK,CCC(O)CNc1nc(SC)nc2sc3c(c12)CCN(C)C3,geom_drugs,True,batch2,0.676061749458313,0.0571052022278308,0.1452092975378036,0.0
PKSLHFCJUAFEKU-UHFFFAOYSA-N,PKSLHFCJUAFEKU,COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnnn1C,geom_drugs,True,batch2,0.4466391503810882,0.0467612408101558,0.0467769503593444,0.7222641110420227
PKTGVFUDJKNDAG-VIZOYTHASA-N,PKTGVFUDJKNDAG,NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.4638122022151947
PKXCNXYVQNXMJX-UHFFFAOYSA-N,PKXCNXYVQNXMJX,CCCS(=O)(=O)n1nc(-c2ccc(OC)cc2OC)cc1N,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.378834456205368
PKYJCWPNSOOWDJ-UHFFFAOYSA-O,PKYJCWPNSOOWDJ,CC(=O)c1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PLFGRBPWZRSCHW-UHFFFAOYSA-N,PLFGRBPWZRSCHW,COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1O,geom_drugs,True,batch2,1.0,0.0730621814727783,0.1476288437843322,0.4884811043739319
PLHAHOKYJUCUBH-UHFFFAOYSA-N,PLHAHOKYJUCUBH,Cc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,0.9192217588424684,0.0297754518687725,0.0490686409175396,0.3754191100597381
PLKWEVUMSNPOQP-BZQJJPTISA-N,PLKWEVUMSNPOQP,C#CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,geom_drugs,True,batch2,1.0,0.0307719446718692,0.0467435345053672,0.7067478895187378
PLMNCKIJMKXVSM-UHFFFAOYSA-N,PLMNCKIJMKXVSM,Cc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.3330035209655761
PLPCLAOEGGMJPZ-UHFFFAOYSA-N,PLPCLAOEGGMJPZ,CCCC(C)NC(=O)CSc1nc(-c2ccccc2)cn1N,geom_drugs,True,batch2,0.927359104156494,0.0,0.0,0.1446557641029358
PLRUFJPPMTZOML-UHFFFAOYSA-N,PLRUFJPPMTZOML,O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCCC2,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.0
PLSAMUQDFADICC-UHFFFAOYSA-N,PLSAMUQDFADICC,CCNc1nc(NCc2ccccc2)nc(SCC(N)=O)n1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.3061339259147644
PLTDUXXHYQOSGF-UHFFFAOYSA-N,PLTDUXXHYQOSGF,CC(C)c1ccc(NC(=S)NNC(=O)c2cccnc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PLUVEORYWCKIHC-UHFFFAOYSA-N,PLUVEORYWCKIHC,CCc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,geom_drugs,True,batch2,1.0,0.0220301654189825,0.1280050724744796,0.4160120785236358
PLVZPXQDJZJWLW-UHFFFAOYSA-N,PLVZPXQDJZJWLW,CS(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,1.0,0.0223964191973209,0.1311216205358505,0.0
PLWCFMWYVHEBMD-UHFFFAOYSA-N,PLWCFMWYVHEBMD,Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1,geom_drugs,True,batch2,0.8195165395736694,0.0015291793970391,0.1366047710180282,0.4625522494316101
PLYDPSBFHBWKOI-UHFFFAOYSA-N,PLYDPSBFHBWKOI,Cc1nn(C)c(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
PLZATTPCONYGHF-UHFFFAOYSA-N,PLZATTPCONYGHF,COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1,geom_drugs,True,batch2,1.0,0.007308701518923,0.0708852633833885,0.0
PMBFDFNYRHHPFJ-UHFFFAOYSA-N,PMBFDFNYRHHPFJ,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c(C)o1,geom_drugs,True,batch2,1.0,0.0146347880363464,0.127880647778511,0.1474885642528534
PMBKITOFUPVZRX-UHFFFAOYSA-N,PMBKITOFUPVZRX,CCC1CCCCN1CC(C)(C)NS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,1.0,0.0407923199236393,0.1241335496306419,0.257911205291748
PMCQJXAADVRAQY-UHFFFAOYSA-O,PMCQJXAADVRAQY,COC(=O)c1ccc(OCCCC[NH+](C)Cc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.050769168883562,0.0836277082562446,0.4106643199920654
PMDNDGJFOFHLCJ-UHFFFAOYSA-N,PMDNDGJFOFHLCJ,Cc1ccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0919123664498329,0.0990784987807273,0.957253634929657
PMEHWZFCKXIFSV-UHFFFAOYSA-N,PMEHWZFCKXIFSV,Cc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,geom_drugs,True,batch2,1.0,0.0003828059125225,0.1835860162973404,0.0
PMFFOAKEJDQVMG-UHFFFAOYSA-N,PMFFOAKEJDQVMG,COC(=O)C(NC(=O)c1ccccc1)(Nc1nccs1)C(F)(F)F,geom_drugs,True,batch2,0.7226638793945312,0.0017837021732702,0.0263483691960573,0.1833306401968002
PMRHWLZPQVBMDA-XDHOZWIPSA-N,PMRHWLZPQVBMDA,Cc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)o1,geom_drugs,True,batch2,1.0,0.0301718916743993,0.1327589750289917,0.1868704259395599
PMRKFRFDZLLUHF-GZTJUZNOSA-N,PMRKFRFDZLLUHF,CC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,0.7198113203048706,0.0421560853719711,0.0435157567262649,0.4522671401500702
PMSFYEBPIBXFAM-QGMBQPNBSA-N,PMSFYEBPIBXFAM,CC/C(C)=N/Nc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch2,0.7676295638084412,0.0,0.0,0.3967962563037872
PMSOMNNQJZCLEV-UHFFFAOYSA-N,PMSOMNNQJZCLEV,Nc1nonc1-c1nc2ccccc2n1CC(=O)NC1CCCC1,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.3356669247150421
PMUBPCAHYRLYBT-UHFFFAOYSA-N,PMUBPCAHYRLYBT,CC1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3297761976718902
PMZQGQSTVUSAED-UHFFFAOYSA-N,PMZQGQSTVUSAED,CN(C)CCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O,geom_drugs,True,batch2,1.0,0.0408158339560031,0.0817405804991722,0.0
PMZYELKWWVNYCK-UHFFFAOYSA-N,PMZYELKWWVNYCK,CCCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.1316739171743393
PNEFFBLLDPIINJ-UHFFFAOYSA-O,PNEFFBLLDPIINJ,C[NH+](C)CCN(C(=O)C1=COCCO1)c1nc2ccc(Cl)cc2s1,geom_drugs,True,batch2,1.0,0.0829972028732299,0.1397621929645538,0.6770262122154236
PNEJUAWZCCLRSJ-UHFFFAOYSA-N,PNEJUAWZCCLRSJ,COc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5417819619178772
PNIGNJADFNQPCZ-UHFFFAOYSA-N,PNIGNJADFNQPCZ,Cc1ccccc1C(=O)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.3968052566051483
PNJFUMIHCZPRCG-UHFFFAOYSA-N,PNJFUMIHCZPRCG,CC(C)Oc1cccc(C(=O)C2CCCN(C3CCOCC3)C2)c1,geom_drugs,True,batch2,1.0,0.0857737958431243,0.0888154432177543,0.5283036828041077
PNJIZAARSJFIJX-VQHVLOKHSA-N,PNJIZAARSJFIJX,CCNc1ccc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.2942769825458526
PNLBNWNLELQWQX-UHFFFAOYSA-N,PNLBNWNLELQWQX,COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC,geom_drugs,True,batch2,0.3469339311122894,0.0,0.0,0.2590924203395843
PNQCPIOPGWASOW-UHFFFAOYSA-N,PNQCPIOPGWASOW,N/C(=N\OC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1,geom_drugs,True,batch2,1.0,0.0435046143829822,0.0435049906373024,0.4762927293777466
PNTFSYPTVODFOR-UHFFFAOYSA-N,PNTFSYPTVODFOR,O=C(O)CCCNc1ccc([N+](=O)[O-])c(NCCCC(=O)O)n1,geom_drugs,True,batch2,0.5244695544242859,0.0051664961501955,0.0530552566051483,0.3976550996303558
PNTHFXOWJLZFBP-UHFFFAOYSA-N,PNTHFXOWJLZFBP,CCOC(=O)C1CCN(Cc2oc(CO)cc(=O)c2O)CC1,geom_drugs,True,batch2,1.0,0.03813386708498,0.0865262970328331,0.0
PNTTYTFEXVOBKE-UHFFFAOYSA-N,PNTTYTFEXVOBKE,COc1ccc2[nH]cc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c2c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PNUMRTFMOWKRRT-UHFFFAOYSA-N,PNUMRTFMOWKRRT,CCCN1CCC(N2CCN(c3ccccc3OC)CC2)CC1,geom_drugs,True,batch2,1.0,0.0292829237878322,0.113000102341175,0.2206983566284179
PNUUMNMNQPEBBR-UHFFFAOYSA-N,PNUUMNMNQPEBBR,O=C(NCCN1CCOCC1)c1cc2ccccc2oc1=O,geom_drugs,True,batch2,1.0,0.0340930260717868,0.0873587653040885,0.0
PNWANAPQVIFWRQ-IBGZPJMESA-N,PNWANAPQVIFWRQ,Oc1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.1068313717842102,0.149784505367279,0.505303680896759
PNWANAPQVIFWRQ-LJQANCHMSA-N,PNWANAPQVIFWRQ,Oc1ccc(C[C@@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0090064378455281,0.1214000955224037,0.1111596450209617
PNWMQQKQDQGVLS-UHFFFAOYSA-N,PNWMQQKQDQGVLS,OC(CN1CCN(c2ccccc2Cl)CC1)c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PNYCZIXWKNKHFO-UHFFFAOYSA-N,PNYCZIXWKNKHFO,CCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-],geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
PNZDGYGQGGIIRP-WOJGMQOQSA-N,PNZDGYGQGGIIRP,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C,geom_drugs,True,batch2,1.0,0.0714605525135994,0.0886587426066398,0.8881235718727112
POAXCXKNVAVZQP-PQEZBVRXSA-N,POAXCXKNVAVZQP,COc1ccc(NCC(=O)N/N=C/C=C\c2ccccc2)cc1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
POBMZBFWGBUDPK-UHFFFAOYSA-N,POBMZBFWGBUDPK,O=C1CCCCN1CCC(=O)N1CCCC(Nc2ccccc2)C1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.052135095000267
POCCWDXEMQOTQF-UHFFFAOYSA-O,POCCWDXEMQOTQF,COc1ccc(Br)cc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1,geom_drugs,True,batch2,1.0,0.1287170797586441,0.1424142122268676,0.4458509087562561
POCRBDYXSXNIKI-UHFFFAOYSA-N,POCRBDYXSXNIKI,COc1cccc(CN2CCN(Cc3ccon3)CC2CCO)c1,geom_drugs,True,batch2,1.0,0.0460614971816539,0.1150755509734153,0.0
POEJNBCTRBLOCD-UHFFFAOYSA-N,POEJNBCTRBLOCD,Cc1ccc(-c2cc(C(F)F)nc(NCC3CCCO3)n2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
POGWPEBLHVDLIE-UHFFFAOYSA-N,POGWPEBLHVDLIE,O=C1CC(N(O)c2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.8310180902481079
POISWBUJONFAHJ-VXLYETTFSA-N,POISWBUJONFAHJ,CCOC(=O)/C(C)=N/Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,geom_drugs,True,batch2,0.94516521692276,2.2424415874411352e-05,0.0453821495175361,0.0
PONSHDDSJATREK-UHFFFAOYSA-N,PONSHDDSJATREK,CC(CCc1ccccc1)NC(=O)CN1CCSc2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
POOIUUYFRGBPBS-UHFFFAOYSA-N,POOIUUYFRGBPBS,N#CC(C#N)=Cc1ccc(-c2ccc(S(=O)(=O)N=C(N)N)cc2)o1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.5355839133262634
PORKINHGDKZPQZ-UHFFFAOYSA-N,PORKINHGDKZPQZ,CCN(CC)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0095607228577137
PORWVOMZVPCLCA-UHFFFAOYSA-O,PORWVOMZVPCLCA,OCCN1CC[NH+](CC(O)COc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,0.8795408606529236,0.0530569739639759,0.098077118396759,0.0
POSCETJONNOEJC-UHFFFAOYSA-N,POSCETJONNOEJC,CN1N=C(c2ccc(F)c(F)c2)CSC1=NCc1ccccc1,geom_drugs,True,batch2,1.0,0.04613783583045,0.1012232080101966,0.0
POSNGDLBTYORSA-UHFFFAOYSA-N,POSNGDLBTYORSA,Cc1c(Cl)cccc1NC(=O)CCN1CCC(C(N)=O)CC1,geom_drugs,True,batch2,1.0,0.0617919825017452,0.1239805966615676,0.1061856374144554
POTJZGUSBNKKTG-UHFFFAOYSA-N,POTJZGUSBNKKTG,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,geom_drugs,True,batch2,0.9410965442657472,0.0,0.0,0.170945331454277
POVUFKZWIFBOOV-UHFFFAOYSA-N,POVUFKZWIFBOOV,CC1Cc2ccccc2N1C(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch2,1.0,0.1044574454426765,0.1310700923204422,0.5333849787712097
POWGFLURHYGMQK-UHFFFAOYSA-N,POWGFLURHYGMQK,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6644134521484375
POWHYXYHDZNKLQ-UHFFFAOYSA-N,POWHYXYHDZNKLQ,CC1CCN(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)CC1,geom_drugs,True,batch2,1.0,0.0262463018298149,0.0440332554280757,0.5397087335586548
POYQWZQRLXLHRL-UHFFFAOYSA-N,POYQWZQRLXLHRL,COC(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.051605898886919,0.0746625661849975,0.4627733528614044
POZSDOMOSSHYLS-UHFFFAOYSA-N,POZSDOMOSSHYLS,COC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(C)C)c2c1N,geom_drugs,True,batch2,0.6282434463500977,5.0249633204657584e-05,0.0481152981519699,0.0
PPANOPSHRGASNI-UHFFFAOYSA-N,PPANOPSHRGASNI,Cc1ccccc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.9670400023460388,0.0188094489276409,0.0481391474604606,0.0
PPAVDIXJQINVHU-UHFFFAOYSA-N,PPAVDIXJQINVHU,CCCCN(C)C(=O)c1nc2ccccn2c1CNC1CCC1,geom_drugs,True,batch2,1.0,0.0079476628452539,0.1370882987976074,0.0
PPAWWNLXCKGWES-UHFFFAOYSA-N,PPAWWNLXCKGWES,COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.2433311492204666
PPBBWBWEKMLMHL-UHFFFAOYSA-N,PPBBWBWEKMLMHL,CCN(CC)c1ccc(C=Nc2ccc(C#N)cc2)c(O)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4693594872951507
PPBJWIWNHCYDBJ-UHFFFAOYSA-N,PPBJWIWNHCYDBJ,O=c1oc2ccccc2c(N2CCCCC2)c1CN1CCCC1,geom_drugs,True,batch2,0.8495286703109741,0.0405566319823265,0.0811153352260589,0.0
PPFNPANBWYSGCR-UHFFFAOYSA-N,PPFNPANBWYSGCR,CCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6021834015846252
PPFVANTUCBVZTB-UHFFFAOYSA-N,PPFVANTUCBVZTB,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4930905997753143
PPGODFBSZQYZCY-UHFFFAOYSA-N,PPGODFBSZQYZCY,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccco1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4408054947853088
PPIYTGBVCIRTTE-UDWIEESQSA-N,PPIYTGBVCIRTTE,COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2769667208194732
PPPIWWASDORZEQ-UHFFFAOYSA-N,PPPIWWASDORZEQ,CCN(CC)CCNC(=O)CCc1n[nH]c(=O)c2ccccc12,geom_drugs,True,batch2,1.0,0.0191565658897161,0.1199740394949913,0.0795031413435936
PPQCANWQAHTDLB-UHFFFAOYSA-N,PPQCANWQAHTDLB,Cc1ccc(-n2nc(C(=O)NN)c(C)c(C#N)c2=O)cc1Cl,geom_drugs,True,batch2,0.8333140015602112,0.0,0.0,0.6687791347503662
PPSHNPBLICUCOZ-INIZCTEOSA-N,PPSHNPBLICUCOZ,CCCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.002641006372869,0.1141011714935302,0.0
PPTIHCQMSGXQEA-UHFFFAOYSA-O,PPTIHCQMSGXQEA,COc1cc(C[NH2+]CCc2ccccc2)ccc1OCC(N)=O,geom_drugs,True,batch2,0.9711086750030518,0.1520360708236694,0.1521928459405899,0.6376296877861023
PPULNSMIPKYJFS-UHFFFAOYSA-N,PPULNSMIPKYJFS,C=CCNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,geom_drugs,True,batch2,1.0,0.1367129981517791,0.148193746805191,0.8509385585784912
PPVHJHDKNGAAMB-UHFFFAOYSA-N,PPVHJHDKNGAAMB,CC(C)c1ccc(NC2CCCN(C(=O)c3ccsc3)C2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8507237434387207
PPVNFNIYYYHIRJ-UHFFFAOYSA-N,PPVNFNIYYYHIRJ,Oc1cccc(C(=S)N2CCC(Cc3ccccc3)CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0696412399411201
PPWIFGLOSBOYQC-UHFFFAOYSA-N,PPWIFGLOSBOYQC,N/C(=N\OC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,0.6201061010360718,0.0019304804736748,0.0472034066915512,0.6646312475204468
PPXDDSODTJMVDB-UHFFFAOYSA-N,PPXDDSODTJMVDB,CN1C(=S)SC(N(O)C(=O)Nc2cccc3ccccc23)C1(C)C,geom_drugs,True,batch2,0.8495286703109741,0.0424889810383319,0.0431538522243499,0.4659675061702728
PPXSJACRWDMLRP-UHFFFAOYSA-N,PPXSJACRWDMLRP,COC(=O)C1=C(C)N(C)C(=S)NC1c1cc(OC)ccc1OC,geom_drugs,True,batch2,0.6241747736930847,0.0269932094961404,0.0431772135198116,0.5856598615646362
PPYHEDHGZOLTTA-UHFFFAOYSA-N,PPYHEDHGZOLTTA,Cc1ccc(NC(=S)NC2CCCCC2)cc1S(=O)(=O)N(C)C,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.3707215785980224
PPYOTVUPXFKOLY-UHFFFAOYSA-N,PPYOTVUPXFKOLY,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PPYRAKLBPWFDLU-UHFFFAOYSA-N,PPYRAKLBPWFDLU,COC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc(C)c1C,geom_drugs,True,batch2,0.6201061010360718,0.0143920462578535,0.0455579832196235,0.4092358350753784
PPYWMUJUBCIVKS-LGMDPLHJSA-N,PPYWMUJUBCIVKS,CN1/C(=C\C(=S)Nc2ccccc2)C(C)(C)c2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PQAVHWXDEXXRKK-UHFFFAOYSA-N,PQAVHWXDEXXRKK,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc(Br)cc1,geom_drugs,True,batch2,0.7457547783851624,0.0002009887102758,0.047065544873476,0.0
PQCBOAUDHMHJNI-UHFFFAOYSA-N,PQCBOAUDHMHJNI,COc1ccc(COCC(O)CN2CCC(C(N)=O)CC2)cc1,geom_drugs,True,batch2,1.0,0.0247269067913293,0.0997109860181808,0.275975614786148
PQDIRPOQPUNFOI-UHFFFAOYSA-N,PQDIRPOQPUNFOI,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(N)n2)s1,geom_drugs,True,batch2,0.59416264295578,0.0385890528559684,0.0414856374263763,0.0
PQDXZFSCGCGOFN-UHFFFAOYSA-N,PQDXZFSCGCGOFN,CC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2631097137928009
PQDZDZXLHZWHPH-UHFFFAOYSA-N,PQDZDZXLHZWHPH,CCc1cc(CN2CCOCC2)c(NC(=O)c2ccccc2)s1,geom_drugs,True,batch2,0.8754721879959106,0.0,0.0,0.1123378127813339
PQEPVQJRYDRCKI-UHFFFAOYSA-N,PQEPVQJRYDRCKI,O=C(c1ccc2c(c1)OCO2)C1CCCN(CC2CCCCC2)C1,geom_drugs,True,batch2,1.0,0.1022988855838775,0.1024353727698326,0.5673701763153076
PQFFTNWUDRLYRF-PKNBQFBNSA-N,PQFFTNWUDRLYRF,CCOC(=O)C1CCN(/C=C2\C(=O)NC(=S)N(CC)C2=O)CC1,geom_drugs,True,batch2,1.0,0.0123975789174437,0.0447543784976005,0.4196960031986236
PQFQEJOMXRPARS-UHFFFAOYSA-N,PQFQEJOMXRPARS,COc1cccc(CNC(=O)C2CCCN(c3cnccn3)C2)c1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.8205769062042236
PQFYRVWGPJEZFF-UHFFFAOYSA-N,PQFYRVWGPJEZFF,CC1CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0560752786695957,0.1281617581844329,0.0
PQIOIMOIVPLXEB-UHFFFAOYSA-O,PQIOIMOIVPLXEB,O=C(c1ccco1)N1CC[NH+](CCOc2ccc(F)cc2)CC1,geom_drugs,True,batch2,1.0,0.1230271905660629,0.1241661757230758,0.8296563029289246
PQISBQDPSTULBA-UHFFFAOYSA-N,PQISBQDPSTULBA,Cc1occc1-c1nnc(SCC(=O)N(C)CCC#N)n1N,geom_drugs,True,batch2,0.6979365348815918,0.0,0.0,0.6057903170585632
PQIWIPXHWKNYKE-LICLKQGHSA-N,PQIWIPXHWKNYKE,C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(O)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.8257272839546204
PQJMIASCHOHKBU-UHFFFAOYSA-O,PQJMIASCHOHKBU,COc1ccc(CN2CC[NH+](Cc3ccccc3OC)CC2)cc1,geom_drugs,True,batch2,1.0,0.0116846328601241,0.0956419706344604,0.1079413071274757
PQJPHELBDBOEIA-UHFFFAOYSA-N,PQJPHELBDBOEIA,CCN1C(=O)CC(N2CCN(CC(=O)NC(C)C)CC2)C1=O,geom_drugs,True,batch2,1.0,0.0758708193898201,0.09184280782938,0.4953638017177582
PQLKLZBORRMNKP-UHFFFAOYSA-N,PQLKLZBORRMNKP,CN1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1,geom_drugs,True,batch2,0.949233889579773,0.0411101207137107,0.0904018655419349,0.0
PQODLJDZJMJONR-UHFFFAOYSA-N,PQODLJDZJMJONR,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(F)cc1F,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.0
PQOIANZRFSDJSS-UHFFFAOYSA-N,PQOIANZRFSDJSS,COc1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PQQYSVDAJVEREZ-UHFFFAOYSA-N,PQQYSVDAJVEREZ,Cc1csc(CN(C)C(=O)C2CCC(=O)N(CCN(C)C)C2)n1,geom_drugs,True,batch2,1.0,0.0088223656639456,0.1088180914521217,0.1899210065603256
PQSJWVGENCUNJD-UHFFFAOYSA-N,PQSJWVGENCUNJD,CN1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1,geom_drugs,True,batch2,1.0,0.0548050925135612,0.0552961304783821,0.0
PQTWBPWWGMFWCZ-UHFFFAOYSA-O,PQTWBPWWGMFWCZ,O=C(c1cccc(F)c1)N1CCC([NH+]2CCCCCC2)CC1,geom_drugs,True,batch2,1.0,0.0142835900187492,0.1103658676147461,0.0
PQUKIXAKDBOLFX-UHFFFAOYSA-N,PQUKIXAKDBOLFX,CN1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1,geom_drugs,True,batch2,0.8535974025726318,0.0550581626594066,0.1374527215957641,0.0
PQUPNCWNSVVOQA-UHFFFAOYSA-O,PQUPNCWNSVVOQA,O=C(CN1C2=NCCC[NH+]2c2ccccc21)c1ccc(Br)s1,geom_drugs,True,batch2,0.8227894902229309,0.002375763375312,0.0493906810879707,0.1733402907848358
PQXDANXVAMTBSF-UHFFFAOYSA-N,PQXDANXVAMTBSF,Cc1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.4856482744216919
PQZUAEJOVNQYGQ-UHFFFAOYSA-N,PQZUAEJOVNQYGQ,CCOc1nc(NCCO)nc(NCCC2=CCCCC2)n1,geom_drugs,True,batch2,1.0,0.0013928792905062,0.047153640538454,0.056612841784954
PRCIMBVAYNNLIB-CPNJWEJPSA-N,PRCIMBVAYNNLIB,C=C(C)CNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.697903037071228
PRCKJEVXOWIEPF-UHFFFAOYSA-N,PRCKJEVXOWIEPF,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,0.86733478307724,0.0,0.0,0.5350064039230347
PRDJXTKRRPZPCN-UHFFFAOYSA-N,PRDJXTKRRPZPCN,CCN(CC1COc2ccccc2O1)C(=S)NCCCN(C)C,geom_drugs,True,batch2,1.0,0.1080604568123817,0.1419485360383987,0.676089882850647
PRDQETVZSGJCKK-UHFFFAOYSA-N,PRDQETVZSGJCKK,Cc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1C,geom_drugs,True,batch2,1.0,0.0224913135170936,0.042960412800312,0.5010592341423035
PREAXUKGCQUJBJ-UHFFFAOYSA-O,PREAXUKGCQUJBJ,Brc1ccc(OCc2ccccc2)c(C[NH2+]CC2CCCO2)c1,geom_drugs,True,batch2,1.0,0.0074098771438002,0.1461375057697296,0.0
PRHATROIFVWIAH-UHFFFAOYSA-O,PRHATROIFVWIAH,CCOC(=O)C1CC[NH+](CCC(=O)Nc2cccc(C)c2)CC1,geom_drugs,True,batch2,0.953302562236786,0.0773672759532928,0.0775011926889419,0.4378847777843475
PRHPUPZVWXCHHI-UHFFFAOYSA-N,PRHPUPZVWXCHHI,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,geom_drugs,True,batch2,0.649322509765625,0.0071032531559467,0.1315154135227203,0.237127736210823
PRHUPQFGFQHUJY-UHFFFAOYSA-N,PRHUPQFGFQHUJY,COCc1[nH]nc2c1C(c1ccc(OC)cc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.0
PRIDGCFOJJHHCP-UHFFFAOYSA-O,PRIDGCFOJJHHCP,CC1CCC([NH+]2CCN(C(=O)c3ccccc3F)CC2)CC1,geom_drugs,True,batch2,1.0,0.1165880188345909,0.1283985525369644,0.5120557546615601
PRIZAWVZOZNDTR-UHFFFAOYSA-N,PRIZAWVZOZNDTR,O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Cl,geom_drugs,True,batch2,0.7076653242111206,0.0,0.0,0.2680197358131408
PRKUXXGENAEQDX-UHFFFAOYSA-N,PRKUXXGENAEQDX,Oc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3317810297012329
PRLQMJJWUYWCRM-UHFFFAOYSA-N,PRLQMJJWUYWCRM,CSc1cccc(NC(=S)N2CCC(N(C)C(C)C)CC2)c1,geom_drugs,True,batch2,1.0,0.116352379322052,0.1163576394319534,0.5629212856292725
PRMCSCZPRQSPGJ-UHFFFAOYSA-N,PRMCSCZPRQSPGJ,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(F)cc1,geom_drugs,True,batch2,0.8961308598518372,0.0021210794802755,0.0442125648260116,0.4076970517635345
PRMOGLAGGQDDNK-UHFFFAOYSA-N,PRMOGLAGGQDDNK,CCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,1.0,0.0356266200542449,0.0839326977729797,0.2392455488443374
PRNZEVLFVWJHQZ-UHFFFAOYSA-N,PRNZEVLFVWJHQZ,CC(C)Oc1ccc(CNCC2(O)CCOC(C)(C)C2)cc1,geom_drugs,True,batch2,1.0,0.0118109649047255,0.1274780929088592,0.1182117015123367
PRQBRKQUPBQXIS-UHFFFAOYSA-N,PRQBRKQUPBQXIS,CCCCN(C)Cc1c(C)[nH]c2ccc(OCC)cc2c1=O,geom_drugs,True,batch2,1.0,0.1094712540507316,0.1161615550518035,0.7426109910011292
PRROOBQCFPNXIZ-UHFFFAOYSA-N,PRROOBQCFPNXIZ,CC1CN(c2nnc(NC(=O)c3ccccc3)s2)CC(C)O1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.3685737550258636
PRRXUXHKGRMPDN-UHFFFAOYSA-N,PRRXUXHKGRMPDN,Nc1ccccc1OCCOCCOCCOc1ccccc1N,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PRTMXUMLGYLWPX-UHFFFAOYSA-N,PRTMXUMLGYLWPX,Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.0
PRTVZBSXVPCHNJ-UHFFFAOYSA-N,PRTVZBSXVPCHNJ,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1Br,geom_drugs,True,batch2,0.7968460321426392,0.0,0.0,0.0
PRXHANOJNVGVGC-UHFFFAOYSA-N,PRXHANOJNVGVGC,CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.260672390460968
PRZSZMKRCIACBY-UHFFFAOYSA-N,PRZSZMKRCIACBY,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccon2)CC1,geom_drugs,True,batch2,1.0,0.0152483033016324,0.0845273733139038,0.2101554274559021
PSAZXDUYLKEHQA-NDENLUEZSA-N,PSAZXDUYLKEHQA,C/C(CCC1CC(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1,geom_drugs,True,batch2,0.8195165395736694,0.005662081297487,0.0437504313886165,0.992573857307434
PSCXELSJQDUZAO-UHFFFAOYSA-N,PSCXELSJQDUZAO,Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0806132480502128,0.0857774093747139,0.8408717513084412
PSDQNQNJLHZTHK-UHFFFAOYSA-N,PSDQNQNJLHZTHK,O=C1OC(NC(=O)c2ccccc2)C(N2CCOCC2)=C1Cl,geom_drugs,True,batch2,0.8195165395736694,0.0019045829540118,0.0477153062820434,0.2607071995735168
PSIVBTHRRPRTQV-UHFFFAOYSA-N,PSIVBTHRRPRTQV,CC(c1ccccc1)N1CNc2c(c(=O)n(C)c(=O)n2C)C1,geom_drugs,True,batch2,1.0,0.0058513013646006,0.0760156065225601,0.0
PSNXKGWYODJQCA-UHFFFAOYSA-N,PSNXKGWYODJQCA,Cc1cc(N)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2612738907337188
PSRYBZDEEXBKMI-UHFFFAOYSA-N,PSRYBZDEEXBKMI,COc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,geom_drugs,True,batch2,0.8961308598518372,0.0,0.0,0.5015885233879089
PSTIOJFSAOTWCU-UHFFFAOYSA-N,PSTIOJFSAOTWCU,OCCC1CN(Cc2ccc3nsnc3c2)CCN1C1CCCC1,geom_drugs,True,batch2,0.8973469734191895,0.0230474416166543,0.112368106842041,0.2246094495058059
PSVISFOBXPVRLK-UHFFFAOYSA-N,PSVISFOBXPVRLK,Cc1cc(NC(=O)CN2CCN(c3ccccn3)CC2)ccc1Br,geom_drugs,True,batch2,1.0,0.091288611292839,0.0972471237182617,0.322960764169693
PSVVXFCWXIVLTM-UHFFFAOYSA-N,PSVVXFCWXIVLTM,O=C(CN1CCc2ccccc21)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.1752244383096695
PSVZCRAAAHBJED-UHFFFAOYSA-N,PSVZCRAAAHBJED,CC(C)CN1CCN(Cc2cccc3nccnc23)CC1CCO,geom_drugs,True,batch2,1.0,0.036349844187498,0.1158361956477165,0.0
PTDHMHUEFRGOAU-UHFFFAOYSA-O,PTDHMHUEFRGOAU,O=C(CN1CC[NH+](c2ncccn2)CC1)NCCC1=CCCCC1,geom_drugs,True,batch2,1.0,0.0922850221395492,0.126769870519638,0.3549432456493377
PTERKYMSIYGEGY-UHFFFAOYSA-N,PTERKYMSIYGEGY,CC(CCc1ccccc1)NC(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch2,1.0,0.0030466073658317,0.1060778871178627,0.0
PTGXAUBQBSGPKF-UHFFFAOYSA-O,PTGXAUBQBSGPKF,CC(CCc1ccccc1)[NH2+]C(C)C(O)c1ccc(O)cc1,geom_drugs,True,batch2,1.0,0.0336023084819316,0.1218622699379921,0.0
PTHJAJWSGGLIBE-UHFFFAOYSA-N,PTHJAJWSGGLIBE,Cc1ccc(C)c(C(C)NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4464592635631561
PTIIBZDTRPVUJW-HMMYKYKNSA-N,PTIIBZDTRPVUJW,COc1ccccc1N1CCN(/N=C(\C)c2ccc(O)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6871612071990967
PTMQJVFXFXBFAS-UHFFFAOYSA-N,PTMQJVFXFXBFAS,CCC1(C)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21,geom_drugs,True,batch2,0.4985260963439941,0.0,0.0,0.4174528419971466
PTOSPUUWDPHCMF-UHFFFAOYSA-N,PTOSPUUWDPHCMF,Cc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2766666412353515
PUBYRFPEZCWRRW-UHFFFAOYSA-N,PUBYRFPEZCWRRW,COc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1,geom_drugs,True,batch2,0.9410965442657472,0.0,0.0,0.1319501250982284
PUEOIABWKNCWND-UHFFFAOYSA-N,PUEOIABWKNCWND,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1Cl,geom_drugs,True,batch2,1.0,0.0203716587275266,0.0434931628406047,0.6860579252243042
PUFRDHDYLJQRJN-UHFFFAOYSA-O,PUFRDHDYLJQRJN,OC(C#CC[NH+]1CCOCC1)(c1ccccc1)C1CCCC1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.0
PUGTXQFAVFVOOI-UHFFFAOYSA-N,PUGTXQFAVFVOOI,CCn1c(N2CCN(S(=O)(=O)CC)CC2)nc2ccccc21,geom_drugs,True,batch2,0.8535974025726318,0.0068159722723066,0.0482531487941741,0.1075428873300552
PUGWOLVWGHNOPN-UHFFFAOYSA-N,PUGWOLVWGHNOPN,CCOc1ccc(NC(=S)N(CCOC)C(C)c2ccco2)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.3098887503147125
PUHTZCALJKETCU-UHFFFAOYSA-N,PUHTZCALJKETCU,COc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.3863302171230316
PUIBJWFDZPNEMM-UHFFFAOYSA-O,PUIBJWFDZPNEMM,NS(=O)(=O)c1ccc(CC[NH2+]CC#Cc2ccccc2)cc1,geom_drugs,True,batch2,0.9711086750030518,0.1084016412496566,0.147375226020813,0.4326141476631164
PUKRBRHXTDIWEJ-UHFFFAOYSA-N,PUKRBRHXTDIWEJ,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.3314847350120544
PUMKUBDFETUMHR-UHFFFAOYSA-N,PUMKUBDFETUMHR,COc1nc(NC2CCCCC2)nc(N2CCCCCC2)n1,geom_drugs,True,batch2,0.9751774072647096,0.0328690186142921,0.0467092357575893,0.3728117644786834
PUMPWWKXUBDVCO-UHFFFAOYSA-N,PUMPWWKXUBDVCO,CC1(C)OC(=O)C(=CNNc2c(Cl)cc(Cl)cc2Cl)C(=O)O1,geom_drugs,True,batch2,0.93301922082901,0.025103248655796,0.0476099140942096,0.4265589416027069
PUMSPUNCRYXTSF-UHFFFAOYSA-N,PUMSPUNCRYXTSF,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.642946183681488
PUNDKAALCDHWFT-UHFFFAOYSA-N,PUNDKAALCDHWFT,CC(C)(C)N(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch2,0.5970152020454407,0.0,0.0,0.2655321955680847
PURGNTBPZPRXAE-UHFFFAOYSA-N,PURGNTBPZPRXAE,CC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
PUROQGMUQKPLAF-UHFFFAOYSA-N,PUROQGMUQKPLAF,CCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1Br,geom_drugs,True,batch2,1.0,0.0,0.0,0.616982102394104
PUSAIAKNQUSGOL-UHFFFAOYSA-N,PUSAIAKNQUSGOL,Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.9288317561149596
PUUKJMCLIVFFIY-UHFFFAOYSA-N,PUUKJMCLIVFFIY,CN1CCC(N(C)C(=O)c2cc(=O)c3ccccc3o2)CC1,geom_drugs,True,batch2,1.0,0.0323191173374652,0.1386042684316635,0.0
PUVRDNDTIPMURD-UHFFFAOYSA-N,PUVRDNDTIPMURD,CCN(CC1COc2ccccc2O1)C(=S)Nc1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1884472668170929
PUWBYRYCTCLZNB-YQLNASGTSA-N,PUWBYRYCTCLZNB,Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1cccs1,geom_drugs,True,batch2,1.0,0.0040634283795952,0.0119458427652716,0.3886145949363708
PUWMLRCVOXXELS-UHFFFAOYSA-N,PUWMLRCVOXXELS,Oc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0876502022147178
PVAPGFSGANFBLO-UHFFFAOYSA-N,PVAPGFSGANFBLO,COc1cc2c(cc1OC)C(c1ccccc1Cl)N(C)CC2,geom_drugs,True,batch2,0.8973469734191895,0.0113406628370285,0.1211628019809722,0.3565162122249603
PVGHQKCMTFEVPJ-UHFFFAOYSA-N,PVGHQKCMTFEVPJ,CCN(CC)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch2,1.0,0.1229639127850532,0.1244537085294723,0.7851759195327759
PVLKBZCVYHPRKC-UHFFFAOYSA-N,PVLKBZCVYHPRKC,Cc1c(NC(=S)NCc2ccc(F)cc2)cccc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0,0.0,0.0466243624687194
PVLVDXARLIFVPR-SHOYQAJCSA-N,PVLVDXARLIFVPR,N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=N)N1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1589542925357818
PVMDJOVYGCDIPX-UHFFFAOYSA-N,PVMDJOVYGCDIPX,O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,0.8430428504943848,0.0,0.0,0.4170685708522796
PVMKFXMDGGVESK-UHFFFAOYSA-N,PVMKFXMDGGVESK,Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc(F)cc1)CN2,geom_drugs,True,batch2,1.0,0.0293247140944004,0.0867668241262435,0.3702753484249115
PVOCIDFYAGNVGJ-UHFFFAOYSA-N,PVOCIDFYAGNVGJ,CCN(CC)CCNC(=O)C(C)c1nn(C)c(=O)c2ccccc12,geom_drugs,True,batch2,1.0,0.0816559195518493,0.1198233440518379,0.6356247663497925
PVQNUWLXIZMTEN-UHFFFAOYSA-N,PVQNUWLXIZMTEN,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.2664023637771606
PVRGDLAYHXRZFR-UHFFFAOYSA-N,PVRGDLAYHXRZFR,CCCc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12,geom_drugs,True,batch2,0.8495286703109741,0.0258282981812953,0.0792446509003639,0.2925497889518738
PVSHQHZHTSCVJJ-UHFFFAOYSA-N,PVSHQHZHTSCVJJ,COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC,geom_drugs,True,batch2,0.2212852239608764,0.0,0.0,0.7869613170623779
PVTJLEVGBWKJFS-UHFFFAOYSA-N,PVTJLEVGBWKJFS,COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.3197242319583893
PVUUAFFHDGPECU-UHFFFAOYSA-N,PVUUAFFHDGPECU,CC(C)NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,geom_drugs,True,batch2,0.7976417541503906,0.003332270309329,0.0085924034938216,0.5428325533866882
PVVIPBBIOQSCIW-UHFFFAOYSA-N,PVVIPBBIOQSCIW,Cc1scc(C(=O)NNC(=S)NC(C)c2ccccc2)c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.4483494162559509
PVWIJNQCLGKHBY-UHFFFAOYSA-N,PVWIJNQCLGKHBY,COc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.0
PVXFDMFLZZZFCR-UHFFFAOYSA-N,PVXFDMFLZZZFCR,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F,geom_drugs,True,batch2,0.7676295638084412,0.0015054014511406,0.0080245081335306,0.607191801071167
PVZPWCWIMKDEEN-UHFFFAOYSA-N,PVZPWCWIMKDEEN,CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.7620866298675537
PVZXCUIJCQVKLT-UHFFFAOYSA-N,PVZXCUIJCQVKLT,O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCOCC1,geom_drugs,True,batch2,1.0,0.0944442972540855,0.0946644023060798,0.6423815488815308
PWBNTCCKXJIKHG-UHFFFAOYSA-N,PWBNTCCKXJIKHG,Cc1ccc(C(=O)NC(=S)NNC(=O)CCN2CCOCC2)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0114388111978769,0.1391980350017547,0.1550503820180893
PWCZINXPDHUFKO-UHFFFAOYSA-N,PWCZINXPDHUFKO,Cc1cc(Cl)ccc1OCCCC(=O)NC1CCN(C)CC1,geom_drugs,True,batch2,1.0,0.0115328859537839,0.1344235986471176,0.0
PWDQZICGAYHNGI-UHFFFAOYSA-N,PWDQZICGAYHNGI,COc1cc(C)c(NC(=O)C(=S)NCCc2ccccc2)cc1C,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.246359571814537
PWENANKAYCLIHR-UHFFFAOYSA-N,PWENANKAYCLIHR,CC(C)N(C)Cc1nnnn1CC(=O)N(C)Cc1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0329995565116405,0.1152766048908233,0.0
PWFVWAUQDPSDQD-UHFFFAOYSA-N,PWFVWAUQDPSDQD,C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1ccco1,geom_drugs,True,batch2,0.5504130125045776,0.0,0.0,0.0139751359820365
PWGGCQUHKBRDNY-UHFFFAOYSA-N,PWGGCQUHKBRDNY,CN(C)c1ccc(C(=O)NNC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch2,0.7198113203048706,0.0368610173463821,0.0444515980780124,0.6144052147865295
PWGMDYMERXYELF-UHFFFAOYSA-N,PWGMDYMERXYELF,Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1C,geom_drugs,True,batch2,0.9232904314994812,0.0001031632273225,0.1525721549987793,0.0
PWNGRPVOEVQJBF-UHFFFAOYSA-N,PWNGRPVOEVQJBF,CCN=C(NCC)SC1CC(=O)N(c2cccc(OCC)c2)C1=O,geom_drugs,True,batch2,1.0,0.0991575792431831,0.1098697930574417,0.5858213901519775
PWOINBCDSXSSCD-UHFFFAOYSA-N,PWOINBCDSXSSCD,Cc1onc(C(=O)NN)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,0.9074961543083192,0.0085467835888266,0.0114309703931212,0.6519660949707031
PWQWNNCELSLHDD-UHFFFAOYSA-O,PWQWNNCELSLHDD,COc1ccc(C)cc1NC(=O)CC[NH+]1CC(C)OC(C)C1,geom_drugs,True,batch2,0.9970521926879884,0.0964097380638122,0.1060017943382263,0.7150576710700989
PWRMMGYGLMKLTP-UHFFFAOYSA-N,PWRMMGYGLMKLTP,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.4596841931343078
PWUVMNOALDAPDY-UKTHLTGXSA-N,PWUVMNOALDAPDY,CN1/C(=C/C(=S)NC(=O)C2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.3429417312145233
PWVNCBNUNMABHD-UHFFFAOYSA-N,PWVNCBNUNMABHD,CC(=O)NC1C2CN3CCN(C2)CC1(Cc1ccccc1)C3,geom_drugs,True,batch2,1.0,0.0526344999670982,0.1325424909591674,0.5006284713745117
PWXOYEXDANQRIV-UHFFFAOYSA-N,PWXOYEXDANQRIV,Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.500619113445282
PXAHVWVNRPPMBT-UHFFFAOYSA-N,PXAHVWVNRPPMBT,CCCc1[nH]nc2c1C(c1cc(OC)ccc1F)C(C#N)=C(N)O2,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.5534325242042542
PXDNWAMAPJYBRF-RAXLEYEMSA-N,PXDNWAMAPJYBRF,N#C/C(=C/Nc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.991767406463623,0.0,0.0,0.0
PXDYSWGYXBLZMD-UHFFFAOYSA-N,PXDYSWGYXBLZMD,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cc1,geom_drugs,True,batch2,0.8413913249969482,0.015875095501542,0.0475015491247177,0.2537733614444732
PXEKNMFEECUOSQ-UHFFFAOYSA-N,PXEKNMFEECUOSQ,CCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1,geom_drugs,True,batch2,1.0,0.0742333978414535,0.079626977443695,0.6942629814147949
PXEQUANSDVZCJY-CXUHLZMHSA-N,PXEQUANSDVZCJY,CC1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8216174244880676
PXGOZNXSLUBEBF-UHFFFAOYSA-N,PXGOZNXSLUBEBF,Cc1cccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1,geom_drugs,True,batch2,1.0,0.0162522010505199,0.0479863509535789,0.7736755013465881
PXHHYTJPZZGXLL-UHFFFAOYSA-N,PXHHYTJPZZGXLL,C=CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4321928918361664
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PXOSRXIRTZFHEM-UHFFFAOYSA-O,PXOSRXIRTZFHEM,c1ccc(COc2ccc(OCCCC[NH+]3CCCC3)cc2)cc1,geom_drugs,True,batch2,1.0,0.0665849670767784,0.1434692591428756,0.6183775067329407
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PXVZAMYRIVDFQH-UHFFFAOYSA-N,PXVZAMYRIVDFQH,CC(C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1CCO,geom_drugs,True,batch2,1.0,0.0265142247080802,0.0595206879079341,0.6022274494171143
PXWKKEYMYCPCOK-UHFFFAOYSA-N,PXWKKEYMYCPCOK,Cc1ccoc1C(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-],geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.1281756609678268
PXWKXGGIPRMMAL-UHFFFAOYSA-N,PXWKXGGIPRMMAL,COc1ccc(C2NC(=S)NC3=C2CCCC3=C2SCCS2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6050124168395996
PXWSXSHHXVUQLD-UHFFFAOYSA-N,PXWSXSHHXVUQLD,CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccncc1,geom_drugs,True,batch2,0.7935730814933777,0.0003663341922219,0.0470369942486286,0.0
PXWYGMRHDFSWCD-UHFFFAOYSA-N,PXWYGMRHDFSWCD,CCOC(=O)c1cnc2c(cnn2C)c1NCCC(O)C(F)(F)F,geom_drugs,True,batch2,0.8454599976539612,0.0008103887666948,0.0245273932814598,0.1799642592668533
PYBDINXDOCCXQO-GIJQJNRQSA-N,PYBDINXDOCCXQO,CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(OC)c2)n1,geom_drugs,True,batch2,0.7676295638084412,0.0,0.0,0.5135418176651001
PYCYGSLVVOXJHQ-UHFFFAOYSA-N,PYCYGSLVVOXJHQ,COc1ccc2c(c1OC)C(=O)OC2Nc1ncccc1C,geom_drugs,True,batch2,1.0,0.0564324185252189,0.1137156337499618,0.0
PYDLGAVMODRLLW-JYRVWZFOSA-N,PYDLGAVMODRLLW,CS(=O)(=O)Nc1ccc(-c2ccc(/C=C3\SC(N)=NC3=O)o2)cc1,geom_drugs,True,batch2,0.5682191252708435,0.0,0.0,0.0
PYEBXBDLDDUNBN-UHFFFAOYSA-N,PYEBXBDLDDUNBN,COc1cc2c(cc1OC)C(C)N(C(=S)Nc1ccccc1)CC2,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.4240105748176574
PYEQUFKIQYLXNI-SFHVURJKSA-N,PYEQUFKIQYLXNI,CCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1,geom_drugs,True,batch2,1.0,0.0300973076373338,0.1130461022257804,0.4546933770179748
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PYLBGKORTKMTSH-UHFFFAOYSA-N,PYLBGKORTKMTSH,CC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O,geom_drugs,True,batch2,1.0,0.121710680425167,0.1366905272006988,0.610957682132721
PYLKIUBYVAMNEF-UHFFFAOYSA-N,PYLKIUBYVAMNEF,CCCCN(CC)c1nc(N)c2c(N)nc(OCC)cc2c1C#N,geom_drugs,True,batch2,1.0,0.0,0.0,0.2683485150337219
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PYQFFGPAMRFKPT-UHFFFAOYSA-N,PYQFFGPAMRFKPT,O=C(CN1CCN(c2ccccn2)CC1)NCc1cccs1,geom_drugs,True,batch2,1.0,0.0397686101496219,0.1115770563483238,0.2954868376255035
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PZBCKTIMSCNDIQ-UHFFFAOYSA-N,PZBCKTIMSCNDIQ,CN(C)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch2,1.0,0.0351315885782241,0.1267222911119461,0.0
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PZGXMBASLWHTCY-UHFFFAOYSA-N,PZGXMBASLWHTCY,O=C(CNCc1ccc(F)cc1)Nc1ccccc1[N+](=O)[O-],geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.5513977408409119
PZNPLXPJIYDQTM-UHFFFAOYSA-N,PZNPLXPJIYDQTM,COc1ccc2[nH]c(C(=O)NCCN3CCCCC3)cc2c1,geom_drugs,True,batch2,0.9192217588424684,0.1050282046198844,0.1325510889291763,0.8021812438964844
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QTKRLZDSHXZXNP-IIYDPXPESA-N,QTKRLZDSHXZXNP,O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2,geom_drugs,True,batch2,0.94516521692276,0.054105956107378,0.1442428529262542,0.0
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QUTMYLGTZDYNQZ-UHFFFAOYSA-N,QUTMYLGTZDYNQZ,OCCN1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1,geom_drugs,True,batch2,1.0,0.0470763184130191,0.1255717575550079,0.4656099379062652
QUTSVJYDOORMON-UHFFFAOYSA-N,QUTSVJYDOORMON,CCN1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1,geom_drugs,True,batch2,1.0,0.1247335597872734,0.1257563680410385,0.3349044620990753
QUYOJFWOZZATII-UHFFFAOYSA-N,QUYOJFWOZZATII,CCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6540307402610779
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QZQNKCMJGANEKZ-UHFFFAOYSA-N,QZQNKCMJGANEKZ,CCCC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,geom_drugs,True,batch2,0.7238799929618835,1.095610514312284e-05,0.0421982482075691,0.0
QZSBCABCLOOGTI-ZVBGSRNCSA-N,QZSBCABCLOOGTI,C[N+](C)(C)c1ccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1628967076539993
QZTNFEXLVDIXEF-BRSBDYLESA-N,QZTNFEXLVDIXEF,O=C(CCCO)CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O,geom_drugs,True,batch2,1.0,0.1394903361797332,0.1539415866136551,0.44846972823143
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QZTXSZGIMRGIHN-UHFFFAOYSA-O,QZTXSZGIMRGIHN,COc1cccc(C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)c1,geom_drugs,True,batch2,1.0,0.1132713481783866,0.1351896375417709,0.475454717874527
QZVQWLDMPTXMFN-UHFFFAOYSA-N,QZVQWLDMPTXMFN,O=C1CN2C(=Nc3ccc(Cl)cc3C2c2ccccc2)CN1,geom_drugs,True,batch2,0.7336087822914124,0.0548519752919673,0.1592526137828827,0.2923609614372253
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RACRPBNIJVJILH-UHFFFAOYSA-N,RACRPBNIJVJILH,CN(C)C(CN=C1NS(=O)(=O)c2ccccc21)c1ccco1,geom_drugs,True,batch2,0.9751774072647096,0.0436656810343265,0.1052567735314369,0.0
RAFBPMGEDSOFDA-UHFFFAOYSA-N,RAFBPMGEDSOFDA,S=C(Nc1cccnc1)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4605766832828522
RAJKIANAHBUIFA-RGVLZGJSSA-N,RAJKIANAHBUIFA,COC(=O)c1ccc(/C=N/NC(=O)CNc2cccc(C)c2)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0479039438068866,0.0484682545065879,0.7601731419563293
RAKCBZUMAAKLNL-UHFFFAOYSA-O,RAKCBZUMAAKLNL,CCOc1ccccc1C[NH2+]CCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.9711086750030518,0.0228268653154373,0.1331651508808136,0.2956412732601166
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RALYRWANBIGJKG-UHFFFAOYSA-N,RALYRWANBIGJKG,CC(C)CCOc1ccc(C(=O)CCNC(C)C(=O)O)cc1,geom_drugs,True,batch2,1.0,0.1099637597799301,0.131327748298645,0.760971188545227
RAMCIAMKCIOPKA-LDADJPATSA-N,RAMCIAMKCIOPKA,O=C(CN1CCOCC1)N/N=C/c1cccc2ccccc12,geom_drugs,True,batch2,0.8017104268074036,0.0,0.0,0.0
RAOLABNVTATTLS-UHFFFAOYSA-N,RAOLABNVTATTLS,Nc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3060124218463897
RAPSJUMZFUHTDD-UHFFFAOYSA-N,RAPSJUMZFUHTDD,O=C(NC(=S)NNC(=O)c1cnccn1)c1ccc(F)cc1,geom_drugs,True,batch2,0.5422756671905518,0.0,0.0,0.2950351536273956
RATLBBVRAPDCBK-UHFFFAOYSA-N,RATLBBVRAPDCBK,CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1C1CC1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.2143951803445816
RATWLAHEWSHNKS-UHFFFAOYSA-N,RATWLAHEWSHNKS,CCn1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)cn1,geom_drugs,True,batch2,0.9849061965942384,0.0474956631660461,0.1418987065553665,0.0
RAWHSNLAWGRMQI-UHFFFAOYSA-N,RAWHSNLAWGRMQI,CC1(C)CC(=O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,geom_drugs,True,batch2,0.9192217588424684,0.0013429515529423,0.107484646141529,0.12714783847332
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RBGCGOVAQFWWJE-OBGWFSINSA-N,RBGCGOVAQFWWJE,Cc1ccccc1N/C(SCc1cccc(Br)c1)=C(/C#N)C(N)=O,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.3055590093135834
RBGIFSAQHMILLC-UHFFFAOYSA-N,RBGIFSAQHMILLC,CN(C)C(CNC(=O)Cc1cccc(C(F)(F)F)c1)c1ccco1,geom_drugs,True,batch2,1.0,0.0253170896321535,0.0520420409739017,0.6499212384223938
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RBHVRUQWYXSOIH-UHFFFAOYSA-N,RBHVRUQWYXSOIH,S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4975252449512481
RBIKBCMUVKQJHW-UHFFFAOYSA-O,RBIKBCMUVKQJHW,O=C(CNCC1CCCCC1)Nc1ccc([NH+]2CCCCC2)cc1,geom_drugs,True,batch2,0.9970521926879884,0.0743316188454628,0.1260989904403686,0.4236855804920196
RBIZGRHTTSFDPW-UHFFFAOYSA-N,RBIZGRHTTSFDPW,CN1CCC(C2(O)c3ccccc3CSc3sccc32)CC1,geom_drugs,True,batch2,0.9014156460762024,0.0770635977387428,0.1356855779886245,0.2240324914455413
RBKLBFGNTPRCLY-UHFFFAOYSA-N,RBKLBFGNTPRCLY,O=C(NNC(=S)NCc1ccccc1)c1ccc(OC(F)F)cc1,geom_drugs,True,batch2,0.8211530447006226,0.0048258458264172,0.0059335520491003,0.8080410957336426
RBNWQPAPYMXHBT-UHFFFAOYSA-N,RBNWQPAPYMXHBT,S=C(NCc1ccco1)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.344224601984024
RBOZTPBFOKENOB-UHFFFAOYSA-N,RBOZTPBFOKENOB,CCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1,geom_drugs,True,batch2,1.0,0.0219760499894619,0.1119351983070373,0.0
RBPCOBANNCRIGB-UHFFFAOYSA-N,RBPCOBANNCRIGB,CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.4304604232311249
RBPQKTVIWRPCBS-UHFFFAOYSA-N,RBPQKTVIWRPCBS,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccccc1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.6073064208030701
RBTZPKMTYLQNNY-UHFFFAOYSA-N,RBTZPKMTYLQNNY,Cc1cc(C)cc(NC(=O)Oc2ccccc2N2CCCCC2)c1,geom_drugs,True,batch2,0.9970521926879884,0.0109322657808661,0.0411838330328464,0.0
RBVMJKCDLYQNES-YOTIAXBGSA-N,RBVMJKCDLYQNES,CC(/C=C/c1ccco1)=N/NC(=O)CNc1ccccc1C,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.3118185400962829
RBXFMMUEXDBWDD-UHFFFAOYSA-N,RBXFMMUEXDBWDD,COc1ccc2[nH]cc(C(=O)CN3CCCC(C)(C)C3)c2c1,geom_drugs,True,batch2,1.0,0.0368830896914005,0.0945542305707931,0.80711829662323
RBXMSAUXWFTAFL-UHFFFAOYSA-N,RBXMSAUXWFTAFL,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)C1,geom_drugs,True,batch2,0.7076653242111206,0.0104165915399789,0.132671058177948,0.4685788452625274
RBXRGENTOVGZCS-UHFFFAOYSA-N,RBXRGENTOVGZCS,COc1ccc(NC(=O)C(NCC(C)C)c2ccccc2)cc1Cl,geom_drugs,True,batch2,0.8333140015602112,0.0067348978482186,0.1069399490952491,0.0
RBYGUFHTZJFRDC-UHFFFAOYSA-N,RBYGUFHTZJFRDC,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C)CC1,geom_drugs,True,batch2,1.0,0.1283539980649948,0.1405369639396667,0.7599464058876038
RBZZGNUOXWZPBL-UHFFFAOYSA-O,RBZZGNUOXWZPBL,Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,geom_drugs,True,batch2,0.6979365348815918,0.0063927858136594,0.1365902423858642,0.6386427283287048
RCAXOGAKRIRKAQ-UHFFFAOYSA-N,RCAXOGAKRIRKAQ,O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1cccc(CO)c1,geom_drugs,True,batch2,0.8706077933311462,0.0,0.0,0.1378867775201797
RCCOZGPWENYAKD-VQHVLOKHSA-N,RCCOZGPWENYAKD,CCNc1ccccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.8455941677093506
RCEXDMSLKSDCNR-UHFFFAOYSA-O,RCEXDMSLKSDCNR,CCOC(=O)C([NH3+])CSC1CC(=O)N(CCc2ccccc2)C1=O,geom_drugs,True,batch2,1.0,0.0131339412182569,0.0404931306838989,0.4874707460403442
RCIHSUJVBOIIDR-UHFFFAOYSA-N,RCIHSUJVBOIIDR,CC(C(=O)NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,1.0,0.0791593119502067,0.1278195530176162,0.2294343411922454
RCIZVLCKZKNWCL-UHFFFAOYSA-N,RCIZVLCKZKNWCL,O=C(NC(=S)NCc1ccccc1)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch2,0.7676295638084412,0.0,0.0,0.6144878268241882
RCJPUSOUOAULCR-UHFFFAOYSA-N,RCJPUSOUOAULCR,COc1ccccc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch2,0.6201061010360718,0.0002816367486957,0.042309608310461,0.4845892488956451
RCLFLJSSFWROMF-UHFFFAOYSA-N,RCLFLJSSFWROMF,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.2437648028135299
RCPSBCNJFQYDLM-UHFFFAOYSA-O,RCPSBCNJFQYDLM,Cc1ccc(C(C)C)c(OCCC[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch2,1.0,0.0347985550761222,0.1450357586145401,0.0
RCPZMLIOKSOKKV-UHFFFAOYSA-N,RCPZMLIOKSOKKV,Cc1cccc(OCc2nc(C#N)c(NCCN(C)C)o2)c1,geom_drugs,True,batch2,0.8973469734191895,0.0021078246645629,0.1065522581338882,0.0470910370349884
RCRSUUKSJLBIGR-UHFFFAOYSA-N,RCRSUUKSJLBIGR,CC(NC(=S)NCCCN1CCOCC1)C1CC2CCC1C2,geom_drugs,True,batch2,1.0,0.0839622840285301,0.0988452956080436,0.3576859831809997
RCXHMFFBNAHDOE-UHFFFAOYSA-N,RCXHMFFBNAHDOE,CCN1CCCC1CNC(=O)c1cc2cc(OC)c(OC)cc2[nH]1,geom_drugs,True,batch2,1.0,0.0715136677026748,0.1443268656730651,0.0
RCYYEBDCLOMNBE-UHFFFAOYSA-N,RCYYEBDCLOMNBE,CCc1c(C)nc(N)n2c(SCC(=O)N3CCCC(C)C3)nnc12,geom_drugs,True,batch2,1.0,0.0,0.0,0.5004727840423584
RCZHPWCGDAVGHT-UHFFFAOYSA-N,RCZHPWCGDAVGHT,O=C(CCN1CCc2ccccc2C1)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch2,1.0,0.1306829452514648,0.1367213577032089,0.8807494044303894
RCZNHSGISWOTDW-UHFFFAOYSA-N,RCZNHSGISWOTDW,Cc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.696075439453125
RDADONJNEDTZDM-UHFFFAOYSA-O,RDADONJNEDTZDM,CC(C)(CNS(=O)(=O)c1ccc2c(c1)OCCO2)[NH+]1CCOCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4027134776115417
RDAMITSUPFEENV-UHFFFAOYSA-N,RDAMITSUPFEENV,CCOC(=O)N1CCC(NCCNC(=O)c2cccs2)CC1,geom_drugs,True,batch2,0.953302562236786,0.0866076722741127,0.0902257040143013,0.3888876438140869
RDAVZBBEHBWAJU-UHFFFAOYSA-N,RDAVZBBEHBWAJU,Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch2,1.0,0.1224642544984817,0.1281249374151229,0.4319232702255249
RDBGRPXIQXRPBJ-UHFFFAOYSA-N,RDBGRPXIQXRPBJ,CC(C)(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.9548940062522888,0.0466642379760742,0.0953397005796432,0.4883067011833191
RDGCEKNWNLUOHF-UHFFFAOYSA-N,RDGCEKNWNLUOHF,Cc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch2,1.0,0.0725949928164482,0.1022829264402389,0.3401733040809631
RDHSGYGWVJJQLA-UHFFFAOYSA-O,RDHSGYGWVJJQLA,COc1ccc(S(=O)(=O)N2CC[NH+](C3CC4CCC3C4)CC2)cc1,geom_drugs,True,batch2,1.0,0.0331622324883937,0.1320183128118515,0.245270237326622
RDLHLPXIDOQCOT-UHFFFAOYSA-N,RDLHLPXIDOQCOT,CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,geom_drugs,True,batch2,0.9232904314994812,0.0029686824418604,0.1230518668889999,0.1388750523328781
RDLPRIJTWMTJTH-UHFFFAOYSA-N,RDLPRIJTWMTJTH,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0148654701188206
RDLPVSKMFDYCOR-MHSSMOFYSA-N,RDLPVSKMFDYCOR,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)C2SC1,geom_drugs,True,batch2,0.8454599976539612,0.0678342208266258,0.1417796164751052,0.6424079537391663
RDLPVSKMFDYCOR-UEKVPHQBSA-N,RDLPVSKMFDYCOR,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,geom_drugs,True,batch2,1.0,0.137060597538948,0.1497879028320312,0.8066463470458984
RDLPVSKMFDYCOR-UHFFFAOYSA-N,RDLPVSKMFDYCOR,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,geom_drugs,True,batch2,0.8454599976539612,0.0678342208266258,0.1417796164751052,0.6424079537391663
RDMAZQLEECSFMF-UHFFFAOYSA-N,RDMAZQLEECSFMF,CC1CCN(c2ccc3nnc(CCC(=O)NC(C)C)n3n2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6593929529190063
RDNWJKJQHDSESZ-UHFFFAOYSA-N,RDNWJKJQHDSESZ,CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)NC(=S)N1,geom_drugs,True,batch2,0.86733478307724,0.0,0.0,0.398689717054367
RDTKMURVAJGERR-UHFFFAOYSA-N,RDTKMURVAJGERR,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
RDTSHXFZGDCQFM-UHFFFAOYSA-N,RDTSHXFZGDCQFM,N/C(=N\OC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,0.6201061010360718,0.0051640435121953,0.0461679548025131,0.5737593770027161
REAGPUZKAWDPPL-UHFFFAOYSA-N,REAGPUZKAWDPPL,C=CCn1c(SCCN2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,1.0,0.0390212051570415,0.0784457176923751,0.0
REAPZAKDUSEOSX-UHFFFAOYSA-N,REAPZAKDUSEOSX,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0007888058316893,0.1242890879511833,0.1185021102428436
REBDERWHPLOIJQ-UHFFFAOYSA-N,REBDERWHPLOIJQ,COc1cccc(C2=NNC(=NCc3ccccc3)SC2)c1,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.955544650554657
REFQRQKUKTWIFL-UHFFFAOYSA-O,REFQRQKUKTWIFL,COc1cc(C)ccc1OCCCC[NH+]1CC(C)OC(C)C1,geom_drugs,True,batch2,1.0,0.0212885346263647,0.1234884113073349,0.2578196823596954
REHGUUIGBUBNNA-UHFFFAOYSA-N,REHGUUIGBUBNNA,NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
REHKMTKLKGINOV-UHFFFAOYSA-N,REHKMTKLKGINOV,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1294825673103332,0.1313803941011428,0.590497612953186
REHMQQADKYVDHV-VXLYETTFSA-N,REHMQQADKYVDHV,CNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8953330516815186
REKZREGUTSIEOZ-UHFFFAOYSA-N,REKZREGUTSIEOZ,COc1ccc(NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,geom_drugs,True,batch2,0.86733478307724,0.0,0.0,0.941480040550232
RELJWXRMRSZCTN-UHFFFAOYSA-N,RELJWXRMRSZCTN,Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1,geom_drugs,True,batch2,1.0,0.0414758436381816,0.0437740348279476,0.4006007313728332
RELYLOXDCLSWTQ-UHFFFAOYSA-N,RELYLOXDCLSWTQ,CC(C)(C)C1CCC(N2CCN(c3ccccc3)CC2)CC1,geom_drugs,True,batch2,1.0,0.0640625059604644,0.0771745666861534,0.4319540858268738
REQFRMWYNRMKSZ-UHFFFAOYSA-N,REQFRMWYNRMKSZ,COc1ccc(C(=O)NC(=S)NCCN2CCOCC2)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.1761829853057861
RERIJPPESJNIGQ-MDZDMXLPSA-N,RERIJPPESJNIGQ,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1,geom_drugs,True,batch2,0.7498234510421753,0.0,0.0,0.0123158218339085
REVOZCGJKCUAST-UHFFFAOYSA-N,REVOZCGJKCUAST,COc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
RFARKCRPSYYBOT-UHFFFAOYSA-N,RFARKCRPSYYBOT,CC1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6709433197975159
RFAVZMIYSKIJAD-UHFFFAOYSA-N,RFAVZMIYSKIJAD,CCc1ccc(NC2=NC(C(=O)c3ccccc3)CC(=O)N2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4343505799770355
RFFSQGPYUQWLHK-UHFFFAOYSA-N,RFFSQGPYUQWLHK,O=C(CC1CCCC1)N1CCCC(Nc2cccc(F)c2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8892217874526978
RFGHURDMUJCLHK-UHFFFAOYSA-N,RFGHURDMUJCLHK,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0092604476958513,0.0651355236768722,0.1238836944103241
RFGVMSMYKRYONH-UHFFFAOYSA-N,RFGVMSMYKRYONH,O=[N+]([O-])c1ccc(CN2CCN(c3ncccn3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1161257848143577,0.1359954923391342,0.4369581341743469
RFICDTUWEKXGIT-UHFFFAOYSA-O,RFICDTUWEKXGIT,Cc1cccc(CN2CCC([NH+]3CC(C)OC(C)C3)CC2)c1,geom_drugs,True,batch2,1.0,0.1159145310521125,0.1160286590456962,0.3385567367076874
RFLMDZCYHCLEGJ-UHFFFAOYSA-N,RFLMDZCYHCLEGJ,CCN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch2,1.0,0.0156207885593175,0.1242373436689376,0.3870926201343536
RFMYFXPTGJOZNB-UHFFFAOYSA-N,RFMYFXPTGJOZNB,CCN(CC)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.1806021630764007
RFNOLKHNVFDWAD-UHFFFAOYSA-N,RFNOLKHNVFDWAD,CCOCCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0,0.0,0.5732345581054688
RFPORNYMJCWMJS-UHFFFAOYSA-N,RFPORNYMJCWMJS,CC(C)c1ccccc1OCCNC(=S)NC(=O)c1cccnc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2521089017391205
RFPPJDMWKOEHNR-UHFFFAOYSA-N,RFPPJDMWKOEHNR,Cc1ccccc1CC1(CO)CCCN(Cc2ccccc2Cl)C1,geom_drugs,True,batch2,1.0,0.1150221675634384,0.1157742142677307,0.4401118457317352
RFTOLOSECVVYHS-PKNBQFBNSA-N,RFTOLOSECVVYHS,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2)cc1OC,geom_drugs,True,batch2,1.0,0.0,0.0,0.1745013445615768
RFTWGDGBJJMPDA-UHFFFAOYSA-N,RFTWGDGBJJMPDA,Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12,geom_drugs,True,batch2,0.7935730814933777,0.0676555261015892,0.0844436883926391,0.3276869058609009
RFTYOTCQYFISSA-UHFFFAOYSA-N,RFTYOTCQYFISSA,CCOC(=O)C(=NCCCN(C)C)NNc1ccc(Br)cc1,geom_drugs,True,batch2,1.0,0.0312662534415721,0.0807973742485046,0.7130392789840698
RFUDUKNTHZWRHH-UHFFFAOYSA-N,RFUDUKNTHZWRHH,CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3278943598270416
RFWNAIHPSFALJL-UHFFFAOYSA-N,RFWNAIHPSFALJL,Cc1cccc(C)c1NC(=S)NC(=O)CCc1ccccc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.3650997579097748
RFWZESUMWJKKRN-UHFFFAOYSA-O,RFWZESUMWJKKRN,Cc1ccccc1N1CC[NH+](CCc2nnc3n2CCCC3)CC1,geom_drugs,True,batch2,1.0,0.086324356496334,0.1052185520529747,0.4984930157661438
RGCINACDJOGPAJ-UHFFFAOYSA-N,RGCINACDJOGPAJ,OCCC1CN(Cc2nc3ccccc3[nH]2)CCN1C1CCCC1,geom_drugs,True,batch2,0.9711086750030518,0.0197867602109909,0.1131801456212997,0.0
RGELYJOQVZPREK-UHFFFAOYSA-N,RGELYJOQVZPREK,Cc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-],geom_drugs,True,batch2,0.6501182317733765,0.0253373607993125,0.0543193891644477,0.0
RGEUPYOVGJGCEF-UHFFFAOYSA-N,RGEUPYOVGJGCEF,CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)C(C)C2C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1933386176824569
RGFFXXFDZKRXEE-UHFFFAOYSA-N,RGFFXXFDZKRXEE,CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1,geom_drugs,True,batch2,0.6679243445396423,0.0,0.0,0.7417016625404358
RGMLPLCSNQEKLO-UHFFFAOYSA-N,RGMLPLCSNQEKLO,CC(C)CCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2,geom_drugs,True,batch2,1.0,0.0038976683281362,0.1429742574691772,0.3160032629966736
RGMPZENULCXXCI-UHFFFAOYSA-N,RGMPZENULCXXCI,Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1,geom_drugs,True,batch2,1.0,0.0918849185109138,0.1187716871500015,0.5004913210868835
RGNDVAVSFOQRDN-UHFFFAOYSA-N,RGNDVAVSFOQRDN,CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1cccnc1,geom_drugs,True,batch2,0.7238799929618835,0.0,0.0,0.4735216200351715
RHCFNTITLQSYKP-UHFFFAOYSA-N,RHCFNTITLQSYKP,CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6806434392929077
SDUAFRIOSFCUSC-LICLKQGHSA-N,SDUAFRIOSFCUSC,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/N1CCCCCC1,geom_drugs,True,batch2,1.0,0.015661584213376,0.0432424135506153,0.2442145496606826
SDWMHFRLYBCUOT-UHFFFAOYSA-N,SDWMHFRLYBCUOT,CN(C)CCNC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,geom_drugs,True,batch2,0.9014156460762024,0.0794676914811134,0.1391806304454803,0.9380902647972108
SDYGKGDJQJEEOM-UHFFFAOYSA-N,SDYGKGDJQJEEOM,COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SDYKVPDVLMSCES-UHFFFAOYSA-N,SDYKVPDVLMSCES,Cc1ccccc1OCC1Cc2c(nc(N)c(C#N)c2N)O1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5543857216835022
SDYXNBZAEHUNJL-UHFFFAOYSA-N,SDYXNBZAEHUNJL,CC1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1,geom_drugs,True,batch2,1.0,0.097586303949356,0.1248686909675598,0.9436832070350648
SDZVYGFKAVRKEX-UHFFFAOYSA-N,SDZVYGFKAVRKEX,O=C(NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch2,0.9970521926879884,0.1073654443025589,0.127460092306137,0.5676771998405457
SEBMTIQKRHYNIT-UHFFFAOYSA-O,SEBMTIQKRHYNIT,C[NH+]1CCC(=C2c3ccccc3CCc3cccnc32)CC1,geom_drugs,True,batch2,0.8754721879959106,0.0455390848219394,0.1394302994012832,0.0
SEFNTVLUXLAZLP-UHFFFAOYSA-N,SEFNTVLUXLAZLP,Cc1nn(CC(=O)NNC(=S)Nc2ccccc2)c(C)c1[N+](=O)[O-],geom_drugs,True,batch2,0.6979365348815918,0.0499266982078552,0.0546692907810211,0.0
SEKVKQCZTWXZKR-UHFFFAOYSA-N,SEKVKQCZTWXZKR,Cc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1,geom_drugs,True,batch2,0.2950469851493835,0.0,0.0,0.0
SELFRKXEGISOOF-UHFFFAOYSA-N,SELFRKXEGISOOF,O=C(Nc1ccnn1C1CCN(CC(O)CO)CC1)C1CCCC1,geom_drugs,True,batch2,1.0,0.0402848571538925,0.0947703048586845,0.6398425698280334
SEONXVBLGCGMKL-UHFFFAOYSA-N,SEONXVBLGCGMKL,CCC(=O)NCCCNc1nc2c(C)cccc2cc1C#N,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.139156311750412
SEOZFCANPOPHDT-UHFFFAOYSA-N,SEOZFCANPOPHDT,COC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0392569415271282,0.0468828082084655,0.6389439702033997
SEQLVUQDZYEKJB-UHFFFAOYSA-O,SEQLVUQDZYEKJB,CCN1CC[NH+](c2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)CC1,geom_drugs,True,batch2,0.85518878698349,0.0048122904263436,0.1278951615095138,0.596030056476593
SERDUVKJMOXJLH-UHFFFAOYSA-N,SERDUVKJMOXJLH,Cc1nnc(SCc2cc(=O)[nH]c(N3CCN(C)CC3)n2)s1,geom_drugs,True,batch2,0.9970521926879884,0.030568553134799,0.1391689777374267,0.3125154376029968
SERHTTSLBVGRBY-UHFFFAOYSA-O,SERHTTSLBVGRBY,CCCC1(CCC)CCC2(CCN(CCC[NH+](CC)CC)C2)CC1,geom_drugs,True,batch2,1.0,0.0317181125283241,0.1239448189735412,0.0
SESBBJCQFFBCAQ-UHFFFAOYSA-O,SESBBJCQFFBCAQ,CCN1CC[NH+](CCCOc2ccccc2-c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0944505482912063,0.1271459460258484,0.7800894975662231
SEUFBHGLOPINDD-UHFFFAOYSA-N,SEUFBHGLOPINDD,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.1598382592201233
SEWBIHQFHZCAJE-FPLPWBNLSA-N,SEWBIHQFHZCAJE,CCOC(=O)NC(=O)/C(C#N)=C\Nc1sccc1C(=O)OC,geom_drugs,True,batch2,0.6460495591163635,0.0344725400209426,0.0449926443397998,0.4759286046028137
SEZBPXGYGXVRJL-UHFFFAOYSA-N,SEZBPXGYGXVRJL,CCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,1.0,0.1442776918411255,0.1445623785257339,0.5473529100418091
SEZGQWZDAFYNQP-UHFFFAOYSA-N,SEZGQWZDAFYNQP,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1C,geom_drugs,True,batch2,0.8973469734191895,0.0007231986965052,0.0131589993834495,0.6636736989021301
SFCMHKMQHYHCNL-UHFFFAOYSA-N,SFCMHKMQHYHCNL,COc1cccc(OC)c1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.1160434111952781,0.1317980289459228,0.746104896068573
SFCXZTUIPCMBFB-UHFFFAOYSA-N,SFCXZTUIPCMBFB,CCCCN1C2CCCC1CC(NC(=O)c1cccc(OC)c1)C2,geom_drugs,True,batch2,1.0,0.0094744181260466,0.0896958634257316,0.0
SFDKOQRAGKIKDM-UHFFFAOYSA-N,SFDKOQRAGKIKDM,O=C1CC(c2ccco2)CC(O)=C1C=NCC1CCNCC1,geom_drugs,True,batch2,1.0,0.0067684217356145,0.1509411036968231,0.0
SFESIDZANJVUFM-BMRADRMJSA-N,SFESIDZANJVUFM,C/C(NCC(C)(C)CN(C)C)=C(/C#N)C(=O)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.0108348745852708,0.1328465640544891,0.0
SFHKWMHJVSCOSC-UHFFFAOYSA-N,SFHKWMHJVSCOSC,CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12,geom_drugs,True,batch2,1.0,0.0358676500618457,0.0837624296545982,0.045068621635437
SFIMTXZDOHOFBX-LICLKQGHSA-N,SFIMTXZDOHOFBX,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1cccc(O)c1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.6821508407592773
SFMPLSNCCXLXBZ-UHFFFAOYSA-N,SFMPLSNCCXLXBZ,CCOC(=O)C(=NCC1CCCO1)NNc1ccccc1Cl,geom_drugs,True,batch2,0.4985260963439941,0.0226217303425073,0.0478756837546825,0.0
SFPGZDPYGDUIHI-UHFFFAOYSA-N,SFPGZDPYGDUIHI,NNC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,geom_drugs,True,batch2,0.9070757627487184,0.0,0.0,0.7040975093841553
SFPQSSSTQGCBGA-UHFFFAOYSA-N,SFPQSSSTQGCBGA,CCC(Oc1ccc(C)c(C)c1)C(=O)N1CCCN(C)CC1,geom_drugs,True,batch2,1.0,0.0461912378668785,0.1270577162504196,0.3032404482364654
SFQVTUOMCALBRI-UHFFFAOYSA-N,SFQVTUOMCALBRI,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccco1,geom_drugs,True,batch2,1.0,0.000549764605239,0.0490558221936225,0.0
SFTJKODHKSNAJC-UHFFFAOYSA-N,SFTJKODHKSNAJC,COc1ccc(C)cc1S(=O)(=O)N1CCCC(N2CCOCC2)C1,geom_drugs,True,batch2,0.8795408606529236,0.0475563891232013,0.121754489839077,0.0
SFVIAFSNNSZBGM-UHFFFAOYSA-N,SFVIAFSNNSZBGM,CCC(Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O,geom_drugs,True,batch2,0.818720817565918,0.0,0.0,0.3782458305358886
SFWQXHRHHWAJCJ-RGVLZGJSSA-N,SFWQXHRHHWAJCJ,Cc1ccc2cc(/C=N/NC(=O)CN3CCCCC3)c(Cl)nc2c1,geom_drugs,True,batch2,0.9030070900917052,0.0135806249454617,0.0965398177504539,0.1448803395032882
SFYJFEZQKFPAKI-UHFFFAOYSA-N,SFYJFEZQKFPAKI,C#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1,geom_drugs,True,batch2,1.0,0.0145216789096593,0.1283867061138153,0.1370369642972946
SGDZVSUORVKUAJ-UHFFFAOYSA-N,SGDZVSUORVKUAJ,CCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)[nH]c1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SGKKPTPWLFVGJO-UHFFFAOYSA-N,SGKKPTPWLFVGJO,CCc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SGOAHANFJXQBPY-UHFFFAOYSA-N,SGOAHANFJXQBPY,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O,geom_drugs,True,batch2,0.8973469734191895,2.653048613865394e-05,0.1389659345149994,0.0
SGOGXMBPRJTMNR-UHFFFAOYSA-N,SGOGXMBPRJTMNR,CC1CCN(c2ccc(C(=O)NCCc3ccccc3)cn2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.024520881474018
SGQLVCLFOJRZFW-UHFFFAOYSA-N,SGQLVCLFOJRZFW,CCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.361301451921463
SGRVSXHWILOLAL-SFQUDFHCSA-N,SGRVSXHWILOLAL,CCCCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.3159376978874206
SGUAFYQXFOLMHL-ACJLOTCBSA-N,SGUAFYQXFOLMHL,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,geom_drugs,True,batch2,1.0,0.1219225376844406,0.1310660690069198,0.4673759341239929
SGUAFYQXFOLMHL-UHFFFAOYSA-O,SGUAFYQXFOLMHL,CC(CCc1ccccc1)[NH2+]CC(O)c1ccc(O)c(C(N)=O)c1,geom_drugs,True,batch2,1.0,0.1219225376844406,0.1310660690069198,0.4673759341239929
SGUHZUVXDMJNKC-UHFFFAOYSA-N,SGUHZUVXDMJNKC,CN(C)c1ccc(NC(=O)C(=O)NCCOc2ccccc2)cc1,geom_drugs,True,batch2,0.9232904314994812,0.0047975615598261,0.0470826961100101,0.171590119600296
SGVHJFOABXRLMK-UHFFFAOYSA-N,SGVHJFOABXRLMK,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,geom_drugs,True,batch2,0.9670400023460388,0.0,0.0,0.0
SGXGTRPHFIFQHW-UHFFFAOYSA-N,SGXGTRPHFIFQHW,Cn1c(NNC(=O)CCC2CCCCC2)cc(=O)n(C)c1=O,geom_drugs,True,batch2,0.6241747736930847,0.0219520255923271,0.0444440767168998,0.0
SGZVABHFIJQLJO-UHFFFAOYSA-N,SGZVABHFIJQLJO,CCNc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1,geom_drugs,True,batch2,0.6938678622245789,0.0186726991087198,0.0388293117284774,0.0
SHBMMHXXUIDWTC-UHFFFAOYSA-N,SHBMMHXXUIDWTC,COC1=C(Nc2ccc(C)cc2)C(=O)c2ccccc2C1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.4460838437080383
SHBVMORRRJEXOD-UHFFFAOYSA-N,SHBVMORRRJEXOD,NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12,geom_drugs,True,batch2,1.0,0.0,0.0,0.3357564210891723
SHGKQKIAWWNAOX-UHFFFAOYSA-N,SHGKQKIAWWNAOX,CC1c2cccn2CCN1CC(O)COCc1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SHKBBBXOYIZASD-UHFFFAOYSA-N,SHKBBBXOYIZASD,COc1ccc(/C(N)=N/OC(=O)Cc2ccc(C)cc2)cc1OC,geom_drugs,True,batch2,0.9711086750030518,0.0440877117216587,0.0444484576582908,0.5557606816291809
SHKTXBZSDRLGHP-UHFFFAOYSA-N,SHKTXBZSDRLGHP,Cc1cccc(N2CCN(Cc3nc(C4CC4)no3)CC2)n1,geom_drugs,True,batch2,1.0,0.0650046840310096,0.1261047571897506,0.5974118709564209
SHRDBBJQYMVDPX-SAPNQHFASA-N,SHRDBBJQYMVDPX,CCOC(=O)/C(C(=Nc1ccccc1)Nc1ccccc1)=C(\C)O,geom_drugs,True,batch2,0.6979365348815918,0.0235836058855056,0.0471678227186203,0.0
SHRQPWFWJRKQKS-UHFFFAOYSA-N,SHRQPWFWJRKQKS,COc1ccc(Cl)cc1NC(=S)NCCc1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4237524569034576
SHSJGSMFBFYJJT-UHFFFAOYSA-N,SHSJGSMFBFYJJT,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(SCC)oc1C,geom_drugs,True,batch2,0.6719930768013,0.0008278625900857,0.0470657087862491,0.0257788263261318
SHZMPDKQARDFJQ-UHFFFAOYSA-O,SHZMPDKQARDFJQ,O=C(C1CCC[NH+](Cc2ccccc2Br)C1)N1CCCCC1,geom_drugs,True,batch2,1.0,0.1374976336956024,0.1398354321718216,0.5647979974746704
SIHXQHBGFVHAIS-HMMYKYKNSA-N,SIHXQHBGFVHAIS,C(=N\c1nc2ccccc2n1CCN1CCCCC1)/c1cccs1,geom_drugs,True,batch2,0.7457547783851624,0.0330599434673786,0.0814817920327186,0.3106594681739807
SIJDXSNGWRWXTL-UHFFFAOYSA-N,SIJDXSNGWRWXTL,Cc1occc1C(=O)NNC(=S)Nc1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.0
SIJSNQPTOYRNHF-UHFFFAOYSA-N,SIJSNQPTOYRNHF,COc1ccc(Cl)cc1C(=O)NNC(=S)NC1CCCCC1,geom_drugs,True,batch2,0.8195165395736694,0.0,0.0,0.7687385678291321
SILLFJYUSYEXKG-DHZHZOJOSA-O,SILLFJYUSYEXKG,COc1ccc(/C=C/C(=O)OC(C)C[NH+]2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0487166568636894,0.0806312188506126,0.385731041431427
SIOFYFUOAOHZLE-UHFFFAOYSA-N,SIOFYFUOAOHZLE,CCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SIOHYIWEEKQNQO-LBPRGKRZSA-O,SIOHYIWEEKQNQO,CC(C)C[C@H]([NH3+])c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1,geom_drugs,True,batch2,0.8454599976539612,0.0899296477437019,0.1265269964933395,0.4051161706447601
SIOXAIFBIWDBNA-WJDWOHSUSA-N,SIOXAIFBIWDBNA,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1F)NCC2,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SIPWQEPKQVWJSU-UHFFFAOYSA-N,SIPWQEPKQVWJSU,Cc1cc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch2,1.0,0.1107465997338295,0.131555750966072,0.4979579448699951
SIRWLIBZIRZLJA-UHFFFAOYSA-N,SIRWLIBZIRZLJA,CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SIUHSHBNYSDNGN-UHFFFAOYSA-N,SIUHSHBNYSDNGN,CCOCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.628158688545227
SIVCCINPPNYVHP-UHFFFAOYSA-N,SIVCCINPPNYVHP,FC(F)(F)c1cccc(NC(=S)NCCc2ccccn2)c1,geom_drugs,True,batch2,0.7976417541503906,1.860730378666631e-07,0.0128795532509684,0.3105590939521789
SIWTVBLUOYZGRE-UHFFFAOYSA-N,SIWTVBLUOYZGRE,Cc1cc(C)cc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5943484902381897
SIYWCBMVUCXJEO-UHFFFAOYSA-N,SIYWCBMVUCXJEO,Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0513619519770145,0.1282764375209808,0.0
SIZXEYYCKOOFIH-UHFFFAOYSA-N,SIZXEYYCKOOFIH,OCCC1CN(CCCn2cccn2)CCN1Cc1ccccc1,geom_drugs,True,batch2,1.0,0.0397973842918872,0.1154934167861938,0.0
SJCMXDBERDEFQU-UHFFFAOYSA-N,SJCMXDBERDEFQU,COc1ccc(NC(=O)CNc2cccc(C#N)c2)cc1Cl,geom_drugs,True,batch2,0.8333140015602112,0.0,0.0,0.4079577028751373
SJDLZZWDHJYHSG-UHFFFAOYSA-N,SJDLZZWDHJYHSG,CCn1c(=O)cc(SCC(=O)N2CCN(C)CC2)c2ccccc21,geom_drugs,True,batch2,1.0,0.1178891882300376,0.1344130933284759,0.4244225025177002
SJDZSJFEYDEEBA-UHFFFAOYSA-O,SJDZSJFEYDEEBA,CC1=CC(C)(C)N(C(=O)C[NH2+]C2CCCCC2)c2cc(C)ccc21,geom_drugs,True,batch2,0.927359104156494,0.1254090219736099,0.1315606534481048,0.7075974345207214
SJMBNLLHJPEHNV-UHFFFAOYSA-N,SJMBNLLHJPEHNV,CC12CNCC(C)(CN(C(c3ccccc3)c3ccccc3)C1)C2,geom_drugs,True,batch2,0.8454599976539612,0.0060624973848462,0.1167144104838371,0.3441987037658691
SJNHPVYRIWRBDY-UHFFFAOYSA-N,SJNHPVYRIWRBDY,CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1,geom_drugs,True,batch2,0.6719930768013,0.0200589038431644,0.0467625744640827,0.0
SJPGVNZOOKEKJM-UHFFFAOYSA-N,SJPGVNZOOKEKJM,COc1cc(CNCCNC(=O)c2cccs2)cc(OC)c1OC,geom_drugs,True,batch2,0.8714034557342529,0.1231480613350868,0.1363591849803924,0.5473862290382385
SJSSFUMSAFMFNM-NSHDSACASA-N,SJSSFUMSAFMFNM,NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O,geom_drugs,True,batch2,1.0,0.0210335738956928,0.0446523390710353,0.0
SJUDUXAHWIDCRO-UHFFFAOYSA-N,SJUDUXAHWIDCRO,CCN1CCCC1CNC(=O)CN1C(=O)COc2ccc(C)cc21,geom_drugs,True,batch2,1.0,0.0622028708457946,0.1305012255907058,0.2761430740356445
SJXKOSOSNRUTAX-UHFFFAOYSA-N,SJXKOSOSNRUTAX,S=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch2,0.94516521692276,0.008724546059966,0.1381909102201461,0.0
SKCMQMFLHAPYTL-UHFFFAOYSA-N,SKCMQMFLHAPYTL,NNC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.0
SKFFVTDFZRLOAP-UHFFFAOYSA-N,SKFFVTDFZRLOAP,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1,geom_drugs,True,batch2,0.520400881767273,0.0,0.0,0.0
SKFNQKMRLQLJNG-UHFFFAOYSA-N,SKFNQKMRLQLJNG,CCC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0696586444973945
SKGMDYGVFXGBIS-UHFFFAOYSA-N,SKGMDYGVFXGBIS,C=CCOc1c(CNc2ccc(C(=O)O)cc2)cccc1OC,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.472808688879013
SKHUSYJUUFUCRA-UHFFFAOYSA-N,SKHUSYJUUFUCRA,N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CCCC=C12,geom_drugs,True,batch2,0.47258260846138,0.0,0.0,0.0636867359280586
SKJJFXPZPKUGCG-UHFFFAOYSA-N,SKJJFXPZPKUGCG,CC(=O)Nc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch2,0.8413913249969482,0.1530265063047409,0.1536083817481994,0.4798541665077209
SKJLXRJWQHETDB-QINSGFPZSA-N,SKJLXRJWQHETDB,CCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(C)c2)NC1=S,geom_drugs,True,batch2,1.0,0.0,0.0,0.1907169967889785
SKLPSJNAAPCITC-UHFFFAOYSA-O,SKLPSJNAAPCITC,FC(F)(F)c1ccccc1CN1CC[NH+](C2CCCCCC2)CC1,geom_drugs,True,batch2,1.0,0.0139073384925723,0.0389942526817321,0.3520640432834625
SKNKECQOIDIDTG-UHFFFAOYSA-N,SKNKECQOIDIDTG,NC(CSS(=O)(=O)O)=NCCC12CC3CC(CC(O)(C3)C1)C2,geom_drugs,True,batch2,1.0,0.0618761926889419,0.1535563319921493,0.1777293235063552
SKPGCJMFWXHAAB-UHFFFAOYSA-N,SKPGCJMFWXHAAB,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0354854352772235,0.0732369050383567,0.0
SKPODZBJACVECH-UHFFFAOYSA-N,SKPODZBJACVECH,COc1ccccc1-c1cc(C(=O)NCCN2CCOCC2)no1,geom_drugs,True,batch2,0.8714034557342529,0.1307713985443115,0.1442916095256805,0.6421207189559937
SKQGDIRHJLTTRC-UHFFFAOYSA-N,SKQGDIRHJLTTRC,Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.8362387418746948
SKQNKZCDWJARGK-CYVLTUHYSA-N,SKQNKZCDWJARGK,CCCCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.0
SKRJFINWCFYLSL-UHFFFAOYSA-N,SKRJFINWCFYLSL,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1CCCCC1,geom_drugs,True,batch2,0.5722878575325012,0.0,0.0,0.057336039841175
SKSWMFRZTAWWKO-YBFXNURJSA-N,SKSWMFRZTAWWKO,O=C(CN1CCCCCCC1)N/N=C/c1ccc(F)cc1F,geom_drugs,True,batch2,0.9208582043647766,0.0082938317209482,0.0791371688246727,0.2366841286420822
SKTHCPBVBGSUEW-UHFFFAOYSA-N,SKTHCPBVBGSUEW,O=C(O)c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1,geom_drugs,True,batch2,0.8754721879959106,0.0126220481470227,0.0650717690587043,0.7083138823509216
SKWQYBPXQMMELA-UHFFFAOYSA-N,SKWQYBPXQMMELA,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.3411223590373993
SKXRQQHMQZVUIB-UHFFFAOYSA-N,SKXRQQHMQZVUIB,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.2952392101287842
SKXUNMJQQZYQJJ-UHFFFAOYSA-O,SKXUNMJQQZYQJJ,Cc1ccccc1OCC(=O)OC(C)CN1CC[NH+](C)CC1,geom_drugs,True,batch2,0.9970521926879884,0.0713494569063186,0.073340967297554,0.7475165724754333
SKYQKBKRQSMUEN-UHFFFAOYSA-O,SKYQKBKRQSMUEN,CN(CCO)CC(O)C[NH+](c1ccccc1)c1ccccc1,geom_drugs,True,batch2,0.8454599976539612,0.0249013416469097,0.09687390178442,0.4502121210098266
SKYSQMLWQSQGRR-UHFFFAOYSA-N,SKYSQMLWQSQGRR,COc1ccc(C)cc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.6705880761146545
SKZOZLFDNIMQMW-UHFFFAOYSA-N,SKZOZLFDNIMQMW,CC1(C)Cc2ccccc2C(=NC(Cc2ccccc2)C(=O)O)N1,geom_drugs,True,batch2,0.9711086750030518,0.1380474269390106,0.1434733122587204,0.7495279312133789
SLABZIVVNANDMK-UHFFFAOYSA-N,SLABZIVVNANDMK,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccco1,geom_drugs,True,batch2,0.59416264295578,0.0,0.0,0.0
SLDJIZYGAIUIKI-UHFFFAOYSA-N,SLDJIZYGAIUIKI,O=S(=O)(c1ccc(Cl)cc1)N1CCN(CCc2ccncc2)CC1,geom_drugs,True,batch2,1.0,0.003000053577125,0.1749691665172577,0.0
SLEKJWUWRHCCCD-UHFFFAOYSA-N,SLEKJWUWRHCCCD,COc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1387974470853805
SLEZNJBEJMDVKQ-UHFFFAOYSA-N,SLEZNJBEJMDVKQ,CCCN1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch2,1.0,0.0360103473067283,0.0755398645997047,0.9124000072479248
SLFGIOIONGJGRT-UHFFFAOYSA-N,SLFGIOIONGJGRT,CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,geom_drugs,True,batch2,0.59416264295578,0.0327462963759899,0.0906849578022956,0.4630087316036224
SLFJWBYSKUDTQA-UHFFFAOYSA-N,SLFJWBYSKUDTQA,CCOC(=O)NC1(Nc2ccc(Cl)cn2)Oc2ccccc2O1,geom_drugs,True,batch2,0.6938678622245789,0.009088204242289,0.0296782851219177,0.239243134856224
SLGBYCYQQULCMK-UHFFFAOYSA-N,SLGBYCYQQULCMK,O=S(=O)(NC1CCCCC1Nc1ccccc1)c1ccccc1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.0
SLJFDIKVPQXXPP-UHFFFAOYSA-N,SLJFDIKVPQXXPP,COc1ccccc1NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.4250918328762054
SLMBOBUURXHRJS-UHFFFAOYSA-N,SLMBOBUURXHRJS,CC(C)c1ccc(NC(=S)N(C)CCc2ccccn2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3736965954303741
SLNMDCZGLGUNRF-UHFFFAOYSA-O,SLNMDCZGLGUNRF,CCC(=O)OC1(C#CCOc2ccc(OC)cc2)CC[NH+](C)CC1,geom_drugs,True,batch2,0.9970521926879884,0.0057228324003517,0.0822226256132125,0.4974572360515594
SLSKJGYNIJRFDV-UHFFFAOYSA-N,SLSKJGYNIJRFDV,CN(NC(=O)COc1ccccc1)C1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.6460837125778198
SLSQFPHWCRRUQU-UHFFFAOYSA-N,SLSQFPHWCRRUQU,CCc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3836117386817932
SLSZBZFKIKJGBE-UHFFFAOYSA-N,SLSZBZFKIKJGBE,Cc1cc(C)nc(/N=C(\N)Nc2ccc3c(c2)OCCO3)n1,geom_drugs,True,batch2,0.6979365348815918,0.0075039295479655,0.0434980951249599,0.2042335271835327
SLUZGJXTGTZSEH-UHFFFAOYSA-N,SLUZGJXTGTZSEH,Cc1cc(C)cc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)c1,geom_drugs,True,batch2,0.7721186280250549,0.0120060062035918,0.0250039938837289,0.0
SLVLAQMLGDFJHS-UHFFFAOYSA-N,SLVLAQMLGDFJHS,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccccc1Cl,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.023171754553914
SLVSXPGULVQAJS-WOJGMQOQSA-N,SLVSXPGULVQAJS,CCOC(=O)c1c(C)c(/C=N/Nc2ccccc2)n(C)c1C,geom_drugs,True,batch2,1.0,0.0025893233250826,0.0467411130666732,0.5334867835044861
SMBFJXLFNSYFMQ-UHFFFAOYSA-N,SMBFJXLFNSYFMQ,Cc1nonc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.6454887986183167
SMBUPPMKJAIWDJ-UHFFFAOYSA-O,SMBUPPMKJAIWDJ,NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2C(=O)O)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.9565038084983826
SMCRTHWPOSSCKG-UHFFFAOYSA-N,SMCRTHWPOSSCKG,CCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NCC2,geom_drugs,True,batch2,1.0,0.0190929155796766,0.1463039815425872,0.3977250754833221
SMEVRPRDZYLEDV-UHFFFAOYSA-N,SMEVRPRDZYLEDV,CCOC(=O)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch2,0.7279486656188965,1.731462084819668e-09,0.0474273860454559,0.0
SMJMNZUWMTYTII-UHFFFAOYSA-N,SMJMNZUWMTYTII,O=C(NCC1CCCO1)c1cccnc1NCc1ccc(F)cc1,geom_drugs,True,batch2,0.8701874017715454,0.0,0.0,0.5924766063690186
SMLYTUXSARWMRU-UHFFFAOYSA-N,SMLYTUXSARWMRU,N/C(=N\OC(=O)Oc1ccccc1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,0.8195165395736694,0.0220602508634328,0.0446472913026809,0.0
SMPFSTYFGAMXRA-FNORWQNLSA-N,SMPFSTYFGAMXRA,Cc1cc(C)cc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1,geom_drugs,True,batch2,0.6724134087562561,0.0053444313816726,0.0124757615849375,0.6241224408149719
SMPXBGMSYNGXDF-UHFFFAOYSA-N,SMPXBGMSYNGXDF,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SMQQJKWZAAYCDV-UHFFFAOYSA-N,SMQQJKWZAAYCDV,Fc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1,geom_drugs,True,batch2,1.0,0.1383962631225586,0.1384511888027191,0.684445321559906
SMSNVVCEJBBPAZ-UHFFFAOYSA-N,SMSNVVCEJBBPAZ,COc1ccccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SMWKYXQWMUYNMC-UHFFFAOYSA-N,SMWKYXQWMUYNMC,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1F,geom_drugs,True,batch2,0.8223690986633301,0.0,0.0,0.1692644655704498
SNGZYDWWLUKFQC-UHFFFAOYSA-N,SNGZYDWWLUKFQC,CCOc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0758062079548835
SNISWYBJZCJQIY-UHFFFAOYSA-N,SNISWYBJZCJQIY,CN1CCOc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.4078206419944763
SNJGUULXTCXKFR-UHFFFAOYSA-N,SNJGUULXTCXKFR,O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0408918038010597,0.0822574123740196,0.0
SNKXUMLGRFCBME-UHFFFAOYSA-N,SNKXUMLGRFCBME,O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,1.0,0.1244681030511856,0.1420454829931259,0.5313150882720947
SNQXWEDASGPDRO-UHFFFAOYSA-O,SNQXWEDASGPDRO,COc1cc(C[NH2+]Cc2ccccc2)c(Br)cc1OC1CCCC1,geom_drugs,True,batch2,0.7976417541503906,0.0195230450481176,0.1592414826154709,0.0
SNTXEDZIOQLSFR-UHFFFAOYSA-N,SNTXEDZIOQLSFR,CCc1cc2c(CN3CCN(C)CC3)cc(=O)oc2cc1O,geom_drugs,True,batch2,0.9192217588424684,0.0106254443526268,0.0749927386641502,0.2467653453350067
SNUZTWREULEGHD-UHFFFAOYSA-N,SNUZTWREULEGHD,Cc1c(NC(=S)Nc2ccccc2C(F)(F)F)cccc1[N+](=O)[O-],geom_drugs,True,batch2,0.7457547783851624,0.0018192047718912,0.0124564198777079,0.5884135961532593
SNXVPJBBYSEJTR-ZHACJKMWSA-N,SNXVPJBBYSEJTR,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1,geom_drugs,True,batch2,0.94516521692276,0.0459053218364715,0.0461915843188762,0.530015230178833
SNYNBBQCWAIENR-UHFFFAOYSA-N,SNYNBBQCWAIENR,O=C(NC(=S)NC1CCCCCCCCCCC1)c1cccnc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8686467409133911
SNZLNDOMNMJIPH-UHFFFAOYSA-N,SNZLNDOMNMJIPH,COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.0
SODFWAHNAQBQBK-UHFFFAOYSA-O,SODFWAHNAQBQBK,CCC[NH+](CCC)C(C)C(=O)NCC1(c2ccccc2)CCCC1,geom_drugs,True,batch2,1.0,0.0888520777225494,0.1047341972589492,0.4542588293552398
SODNHZYMOYNEKW-UHFFFAOYSA-O,SODNHZYMOYNEKW,O=C1C2CC[NH+](CC2)C1Cc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch2,1.0,0.1459562331438064,0.1460417509078979,0.8391069173812866
SOEFCTBDVHRGON-KRWDZBQOSA-N,SOEFCTBDVHRGON,CCCCCCCN1CCC(=O)N([C@H](CO)CC(C)C)CC1,geom_drugs,True,batch2,1.0,0.0746630951762199,0.0939023271203041,0.0
SOEFWXCQAOGOAY-UHFFFAOYSA-N,SOEFWXCQAOGOAY,CCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2,geom_drugs,True,batch2,0.468513935804367,0.0,0.0,0.3631874620914459
SOGFJQLZLRYRKC-UHFFFAOYSA-N,SOGFJQLZLRYRKC,CN1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,geom_drugs,True,batch2,1.0,0.0848879590630531,0.0855938643217086,0.8015820980072021
SOGVLVLJMVAFPR-UHFFFAOYSA-N,SOGVLVLJMVAFPR,Cc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12,geom_drugs,True,batch2,0.6201061010360718,0.0001287523773498,0.0116605516523122,0.1760107427835464
SONJVEWBAAHKRQ-UHFFFAOYSA-N,SONJVEWBAAHKRQ,CC1(C)CC(=O)C=C(Nc2ccc(OCC(F)(F)C(F)F)cc2)C1,geom_drugs,True,batch2,1.0,0.0078511107712984,0.0079579493030905,0.7486590147018433
SOQVNWICLDOCBW-UHFFFAOYSA-N,SOQVNWICLDOCBW,Nc1nc(NCCOCCO)nc(NC2CCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,0.6501182317733765,0.0026988724712282,0.0543867163360118,0.2214454561471939
SORSMGLEZNKSED-UHFFFAOYSA-O,SORSMGLEZNKSED,C[NH+](C)CCCNC(=O)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch2,0.8276538848876953,0.0372276566922664,0.0833451375365257,0.0
STBGDOHMANXPQI-UHFFFAOYSA-N,STBGDOHMANXPQI,COC(=O)CN1C(=S)N(C)C(=O)C1CC(=O)Nc1ccccc1,geom_drugs,True,batch2,1.0,0.0002229248639196,0.0413731895387172,0.0139846485108137
SXNLWWSZNPDTEX-UHFFFAOYSA-O,SXNLWWSZNPDTEX,COc1cc(C)ccc1OCCCC[NH2+]Cc1ccccc1,geom_drugs,True,batch2,1.0,0.1359729915857315,0.1378850191831588,0.6868621706962585
SXTBZZMSMZDYHJ-UHFFFAOYSA-N,SXTBZZMSMZDYHJ,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,1.0,0.1051221936941146,0.1457694172859192,0.9489665627479552
SXTJYJWTABLXIS-UHFFFAOYSA-N,SXTJYJWTABLXIS,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccco1,geom_drugs,True,batch2,0.520400881767273,0.0,0.0,0.0953799858689308
SXVANKZQAUVDKG-UHFFFAOYSA-N,SXVANKZQAUVDKG,CCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,1.0,0.0263569094240665,0.1298189163208007,0.0
SXWZAVQPSKTIOC-UHFFFAOYSA-N,SXWZAVQPSKTIOC,CC(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3432870805263519
SYABEILRJCUMSV-CIAFOILYSA-N,SYABEILRJCUMSV,C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2Cl)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.3765610456466675
SYDIJNIPVCIVBT-UHFFFAOYSA-N,SYDIJNIPVCIVBT,CCOC(=O)N1CCN(C(=S)Nc2cccc(C)c2C)CC1,geom_drugs,True,batch2,0.927359104156494,0.0200388766825199,0.0455237738788127,0.0
SYHQGJPSSJBLEG-UHFFFAOYSA-N,SYHQGJPSSJBLEG,Cc1cccc(C)c1NC(=S)NCCc1ccc(O)c(O)c1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.1339000016450882
SYIUQRCFDDPMCK-UHFFFAOYSA-N,SYIUQRCFDDPMCK,CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)CCO,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SYJINUQHFMETCP-UHFFFAOYSA-O,SYJINUQHFMETCP,COc1ccc(OC)c(C[NH+]2CCC(Cc3ccccc3)CC2)c1,geom_drugs,True,batch2,1.0,0.0658824667334556,0.0985286906361579,0.4929201602935791
SYLCAKKHQIYPFC-UHFFFAOYSA-N,SYLCAKKHQIYPFC,O=C(NC(NCc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1,geom_drugs,True,batch2,0.8949297666549683,0.0,0.0,0.0
SYMAGBODNQIFAB-UHFFFAOYSA-O,SYMAGBODNQIFAB,COc1ccc(OC)c(C[NH2+]CCc2ccc(OC)c(OC)c2)c1,geom_drugs,True,batch2,1.0,0.1159191727638244,0.1277093142271042,0.6063265800476074
SYMWOTCPDBUIJE-QPSGOUHRSA-N,SYMWOTCPDBUIJE,COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1OC,geom_drugs,True,batch2,0.9289505481719972,0.0103253088891506,0.0116446195170283,0.8004677891731262
SYOFNKQBQKQDQY-UHFFFAOYSA-O,SYOFNKQBQKQDQY,Cc1nc(NCCC[NH+]2CCOCC2)c2oc3ccccc3c2n1,geom_drugs,True,batch2,0.86733478307724,6.546571057697292e-06,0.1307858675718307,0.0
SYOKIDBDQMKNDQ-XWTIBIIYSA-N,SYOKIDBDQMKNDQ,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,geom_drugs,True,batch2,1.0,0.100759245455265,0.1253394782543182,0.7841706871986389
SYQCMWPYFILWCG-UHFFFAOYSA-O,SYQCMWPYFILWCG,CC1CC[NH+](CC(O)COC2CCC(C(C)(C)C)CC2)CC1,geom_drugs,True,batch2,1.0,0.0180222019553184,0.1125653609633445,0.0
SYXBZXIBLPRJPY-UHFFFAOYSA-N,SYXBZXIBLPRJPY,Cc1ccc(S(=O)(=O)CCN2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0131494319066405,0.1349709928035736,0.0
SYZQHUKSCGIXGW-UHFFFAOYSA-N,SYZQHUKSCGIXGW,CC(=O)c1ccc(N2CCN(C(=S)NCc3ccco3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2232210785150528
SZCXODOWBCGASI-GIJQJNRQSA-N,SZCXODOWBCGASI,Cc1ccc(NCC(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
SZEZZCJEWYJFKE-UHFFFAOYSA-N,SZEZZCJEWYJFKE,CC[N+](C)(CC)CC(O)COCC1COc2ccccc2O1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7535246014595032
SZIVQQUSZZISHN-UHFFFAOYSA-N,SZIVQQUSZZISHN,CNC(=S)NNC(=O)c1cccn(Cc2ccccc2)c1=O,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.6033346652984619
SZIWVIWCUKRPAC-UHFFFAOYSA-O,SZIWVIWCUKRPAC,COc1ccc(CNCC(=O)Nc2cccc(S([NH3+])(=O)=O)c2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
SZJONDKVFGFOBR-UHFFFAOYSA-N,SZJONDKVFGFOBR,Cc1[nH]c2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2c1C,geom_drugs,True,batch2,1.0,0.1223474517464637,0.1235331073403358,0.7165609002113342
SZKHGLQOYFICIL-UHFFFAOYSA-N,SZKHGLQOYFICIL,CCOC(=O)C(NC(=O)CC)(Nc1cc(C)on1)C(F)(F)F,geom_drugs,True,batch2,0.5463443398475647,0.0014212768292054,0.0241061374545097,0.2163756787776947
SZONJLXWHGAUBS-UHFFFAOYSA-N,SZONJLXWHGAUBS,CCOc1ccc(C(=O)NCC(C)CN(C)C)cc1OCC,geom_drugs,True,batch2,1.0,0.0821975991129875,0.1096917614340782,0.4665878713130951
SZPYQPMAOWSVHO-UHFFFAOYSA-N,SZPYQPMAOWSVHO,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1F,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.7212194800376892
SZQCSFKQOCYCRP-UHFFFAOYSA-N,SZQCSFKQOCYCRP,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)NC(=S)N1,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.266214907169342
SZTBJCOMAMENNP-BOPFTXTBSA-N,SZTBJCOMAMENNP,CCNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.4450511932373047
SZUOQQBQKYSQIC-UHFFFAOYSA-N,SZUOQQBQKYSQIC,NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.3483899533748626
TTXRCLBPTVQEDF-UHFFFAOYSA-O,TTXRCLBPTVQEDF,CCN(CC)CC[NH2+]c1nc(-c2cccs2)c(CC(=O)O)s1,geom_drugs,True,batch2,0.6938678622245789,0.001418360043317,0.097102977335453,0.0543867982923984
TTYGFSMQABWEEF-UHFFFAOYSA-N,TTYGFSMQABWEEF,Cc1ccc(C)c(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1,geom_drugs,True,batch2,1.0,0.0510720387101173,0.152866780757904,0.2579527199268341
TUDLSXKAYHTGKI-UHFFFAOYSA-N,TUDLSXKAYHTGKI,COc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12,geom_drugs,True,batch2,0.753892183303833,0.0,0.0,0.2618314027786255
TUEICSRHMDIWAB-UHFFFAOYSA-N,TUEICSRHMDIWAB,O=C1c2ccccc2C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0275955777615308,0.051601517945528,0.3211188614368438
TUGIETVITRMFQM-UHFFFAOYSA-N,TUGIETVITRMFQM,COc1cccc(NC(=O)C(NCCC(C)C)c2ccccc2)c1,geom_drugs,True,batch2,0.7716982960700989,0.0381304621696472,0.1226110234856605,0.3825988173484802
TUGOZMRZIJMWAB-UHFFFAOYSA-N,TUGOZMRZIJMWAB,N/C(Cc1ccc(Cl)cc1)=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,0.94516521692276,0.0426260642707347,0.0447897315025329,0.7443393468856812
TUHDWLUBJJORMH-UHFFFAOYSA-N,TUHDWLUBJJORMH,CC(=O)N1CCN(CC(C)(C)NS(=O)(=O)c2ccc(C)cc2)CC1,geom_drugs,True,batch2,1.0,0.0286881439387798,0.0837591737508773,0.0
TUHLCFBWCFPADA-UHFFFAOYSA-N,TUHLCFBWCFPADA,COCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,geom_drugs,True,batch2,1.0,0.0532585829496383,0.0532661229372024,0.4889839887619018
TUHVFKNTNUSOMW-UHFFFAOYSA-N,TUHVFKNTNUSOMW,COc1ccc(C(=O)C2(C)N(O)C(C)C(c3cccs3)=[N+]2[O-])cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
TUKSGBWCTZQWEA-UHFFFAOYSA-N,TUKSGBWCTZQWEA,O=c1cc(N2CCOCC2)[nH]c(=O)n1Cc1ccc(F)cc1,geom_drugs,True,batch2,1.0,0.0207687895745039,0.0431939586997032,0.0
TUKTZWXBTFBWCM-UHFFFAOYSA-N,TUKTZWXBTFBWCM,CCCCN(C)CCNC(=O)Cn1c(=O)sc2ccccc21,geom_drugs,True,batch2,0.949233889579773,0.0401335470378398,0.0779909864068031,0.4699146747589111
TUKUCXHWROPNBD-UHFFFAOYSA-O,TUKUCXHWROPNBD,O=C(NCC(c1ccc(F)cc1)[NH+]1CCOCC1)c1ccc(Br)o1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.4413886964321136
TULNLJNPTLDNHX-UHFFFAOYSA-N,TULNLJNPTLDNHX,Cc1cc(C(=O)c2ccccc2)c(NC(=O)CN2CCOCC2)s1,geom_drugs,True,batch2,0.9670400023460388,0.0,0.0,0.1018669381737709
TUOUPQBNXFDVCT-UHFFFAOYSA-N,TUOUPQBNXFDVCT,NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1432151198387146
TUPKFAMJKIEURT-UHFFFAOYSA-N,TUPKFAMJKIEURT,O=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-],geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.6095696091651917
TUQNUWLPOJIBMW-UHFFFAOYSA-N,TUQNUWLPOJIBMW,O=C(NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccco1,geom_drugs,True,batch2,0.9192217588424684,0.0108223129063844,0.0461699590086936,0.3455527424812317
TUQVFXJNYYHEKJ-UHFFFAOYSA-O,TUQVFXJNYYHEKJ,CCc1nc(OCC[NH+](CC)CC)c2oc3ccccc3c2n1,geom_drugs,True,batch2,0.8413913249969482,0.082968384027481,0.1174181252717971,0.9118576049804688
TUSDHBYBRLZETO-UHFFFAOYSA-N,TUSDHBYBRLZETO,CCN(CC)CCC#CC1(O)c2ccccc2-c2ccccc21,geom_drugs,True,batch2,1.0,0.0659599155187606,0.1350564807653427,0.1512901782989502
TUTLRKKYUXPDGN-UHFFFAOYSA-N,TUTLRKKYUXPDGN,COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4,geom_drugs,True,batch2,0.9192217588424684,0.1295519471168518,0.1370646506547927,0.6627875566482544
TUTLXQVNXNEMPR-UHFFFAOYSA-N,TUTLXQVNXNEMPR,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3C)cc2c1C,geom_drugs,True,batch2,1.0,0.0215696301311254,0.1171722784638404,0.3006293773651123
TUUINEWAZSNRQR-UHFFFAOYSA-O,TUUINEWAZSNRQR,Cc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1,geom_drugs,True,batch2,1.0,0.018061364069581,0.1287716478109359,0.0
TUWPCSCAABEMCX-UHFFFAOYSA-N,TUWPCSCAABEMCX,O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCCCC1,geom_drugs,True,batch2,1.0,0.0942394062876701,0.1124290972948074,0.761333703994751
TUXFAFXUSUWJCW-UHFFFAOYSA-N,TUXFAFXUSUWJCW,CCOC(=O)c1cnc2c(cnn2C)c1OC(CN)C(F)(F)F,geom_drugs,True,batch2,0.6967204213142395,0.0018657693872228,0.0923767164349556,0.0
TUXRMCHPZNZZQE-UHFFFAOYSA-N,TUXRMCHPZNZZQE,CC(C)Cc1nc2sc3c(c2c(=O)n1N)CC(C(C)C)OC3,geom_drugs,True,batch2,1.0,0.0,0.0,0.3382027447223663
TUXWDUQDYJRALJ-UHFFFAOYSA-N,TUXWDUQDYJRALJ,Cc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0177061296999454,0.0696284994482994,0.0
TVEBYNNKONSBSC-UHFFFAOYSA-N,TVEBYNNKONSBSC,C=CCn1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21,geom_drugs,True,batch2,0.6938678622245789,0.0572016015648841,0.0970096737146377,0.4895152449607849
TVFBYQKJTSMSMY-UHFFFAOYSA-N,TVFBYQKJTSMSMY,CCc1ccccc1NC(=S)N1N=CCC1c1ccccc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.0
TVHHNFFWBDXLLH-UHFFFAOYSA-N,TVHHNFFWBDXLLH,CCN(CC)CCCNCC(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch2,0.9192217588424684,0.0640437006950378,0.1347910761833191,0.370150625705719
TVIFLAQFDYUBNG-UHFFFAOYSA-N,TVIFLAQFDYUBNG,O=C(O)CCCNc1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
TVIYXXFKSQTYGQ-ZROIWOOFSA-N,TVIYXXFKSQTYGQ,CCN(CC)c1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2512170970439911
TVJXPRFJPOXPQN-UHFFFAOYSA-N,TVJXPRFJPOXPQN,CCOc1ccccc1N1CN(Cc2ccccc2)CNC1=S,geom_drugs,True,batch2,1.0,0.0,0.0,0.2191263735294342
TVKQBGAVGUFCJI-UHFFFAOYSA-N,TVKQBGAVGUFCJI,CN1C(=O)CC(N2CCN(C(=O)CN3CCCC3)CC2)C1=O,geom_drugs,True,batch2,1.0,0.0648458003997802,0.132899060845375,0.9437730312347412
TVKTZYOSVMZUTF-UHFFFAOYSA-N,TVKTZYOSVMZUTF,O=C(Nc1ccc(N2CCOCC2)nc1)c1c(F)cccc1F,geom_drugs,True,batch2,0.9711086750030518,0.0,0.0,0.6661489009857178
TVLAIWHENUXQCB-UHFFFAOYSA-N,TVLAIWHENUXQCB,O=C(NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,geom_drugs,True,batch2,1.0,0.0128579791635274,0.0434752218425273,0.2204040735960006
TVLVMYBHCVJTAT-UHFFFAOYSA-N,TVLVMYBHCVJTAT,S=C(Nc1ccccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5809444785118103
TVMAINZRCBCOIB-SDNWHVSQSA-N,TVMAINZRCBCOIB,C/C(N)=C(/C#N)C(=O)COC(=O)C1CCC(C(C)(C)C)CC1,geom_drugs,True,batch2,1.0,0.0340036042034626,0.0471851341426372,0.5546231269836426
TVNBYCYZEQXVHN-UHFFFAOYSA-N,TVNBYCYZEQXVHN,Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(C)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3902603983879089
TVRFABREAYQAQA-UHFFFAOYSA-N,TVRFABREAYQAQA,CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1,geom_drugs,True,batch2,0.8454599976539612,0.0070723290555179,0.147004559636116,0.0
TVSLXFQILQESSJ-UHFFFAOYSA-N,TVSLXFQILQESSJ,Cc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1,geom_drugs,True,batch2,0.9751774072647096,0.1155412495136261,0.1349083185195922,0.842566728591919
TVSMOFBWIFBATN-UHFFFAOYSA-N,TVSMOFBWIFBATN,Cn1nccc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1592357903718948
TVZREZCLPUVGRK-UHFFFAOYSA-N,TVZREZCLPUVGRK,Cc1cc(C)cc(NC(=O)CN2CCN(c3ncccn3)CC2)c1,geom_drugs,True,batch2,0.9751774072647096,0.0169926024973392,0.0990058630704879,0.0
TWBVYHCPGSIMQM-UHFFFAOYSA-N,TWBVYHCPGSIMQM,CCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0515859983861446
TWDNQYWVCXGZKU-FYJGNVAPSA-N,TWDNQYWVCXGZKU,CCN(CC)CC(=O)Nc1ccc(/C(C)=N/NC2=NCCN2)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0307661052793264,0.067180298268795,0.0
TWDXZPPSGUPSLF-UHFFFAOYSA-N,TWDXZPPSGUPSLF,N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch2,0.7461751699447632,0.0056925495155155,0.0110897226259112,0.4671418964862823
TWIKNIXKKRPUQN-UHFFFAOYSA-N,TWIKNIXKKRPUQN,NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)CCC2=O)c1,geom_drugs,True,batch2,0.949233889579773,0.0,0.0,0.1969831436872482
TWJCACWVCLRGNA-UHFFFAOYSA-O,TWJCACWVCLRGNA,COc1ccc2nc(NC(=O)CN3CC[NH+](C)CC3)sc2c1,geom_drugs,True,batch2,0.9192217588424684,0.0087334616109728,0.1357610374689102,0.0
TWKPMYFBMWBNSI-KPKJPENVSA-N,TWKPMYFBMWBNSI,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.360024094581604
TWLWPICPLKFFFF-UHFFFAOYSA-N,TWLWPICPLKFFFF,CN(C)CCCN(Cc1ccccc1)C(=S)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.005375659558922,0.1343845427036285,0.0
TWMXXZLNTQFSSS-UHFFFAOYSA-N,TWMXXZLNTQFSSS,Nn1c(SCC(=O)Nc2cccc(F)c2)nnc1C1CCCCC1,geom_drugs,True,batch2,0.8754721879959106,0.0,0.0,0.4126492142677307
TWQBZZIJNALPGH-UHFFFAOYSA-N,TWQBZZIJNALPGH,Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2ccccc12,geom_drugs,True,batch2,0.9970521926879884,0.0849968791007995,0.1381077170372009,0.3805767297744751
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TWWIVCBPXLHKHS-UHFFFAOYSA-O,TWWIVCBPXLHKHS,COc1cccc(OCC(O)C[NH2+]C(C)c2ccccc2)c1,geom_drugs,True,batch2,0.8973469734191895,0.0269465092569589,0.1202205419540405,0.0
TWYAHTGWNWEVSV-UHFFFAOYSA-N,TWYAHTGWNWEVSV,COCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,geom_drugs,True,batch2,0.676061749458313,0.0207703988999128,0.0541043989360332,0.4995279610157013
TWZNZPQNHHVXSK-UHFFFAOYSA-N,TWZNZPQNHHVXSK,CC1=C(C(=O)OCC(C)C)C(c2ccsc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch2,1.0,0.0209753829985857,0.0456036999821662,0.0
TWZSMTCJFJNSAC-UHFFFAOYSA-N,TWZSMTCJFJNSAC,CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8628418445587158
TWZUQHDTSZONKV-UHFFFAOYSA-N,TWZUQHDTSZONKV,O=C(NCCN1CCCCCC1)c1ccc(N2CCCC2=O)cc1,geom_drugs,True,batch2,1.0,0.1192402765154838,0.1291051805019378,0.7796634435653687
TXEXBOAJEANLAF-UHFFFAOYSA-N,TXEXBOAJEANLAF,S=C(NCc1ccco1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0602986365556716,0.1208934336900711,0.0
TXFYHBKWMQKZLI-UHFFFAOYSA-N,TXFYHBKWMQKZLI,CC(C)CCc1noc(CN2CCN(CC(=O)NC(C)C)CC2)n1,geom_drugs,True,batch2,1.0,0.0088870907202363,0.1062000095844268,0.0
TXGGYDDOLGANNN-UHFFFAOYSA-O,TXGGYDDOLGANNN,CCN1CC[NH+](CC(O)COc2ccc(C(C)=O)cc2)CC1,geom_drugs,True,batch2,0.9711086750030518,0.0220234803855419,0.1197345107793808,0.0
TXGMTPYEVSTAQL-UHFFFAOYSA-N,TXGMTPYEVSTAQL,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,geom_drugs,True,batch2,0.7020052075386047,0.0866878107190132,0.0930580124258995,0.5559430718421936
TXKQEAIRLLOGIP-UHFFFAOYSA-N,TXKQEAIRLLOGIP,CCOc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1,geom_drugs,True,batch2,1.0,0.0349089168012142,0.1495774090290069,0.9781535863876344
TXLPEAKUNDOIOB-UHFFFAOYSA-N,TXLPEAKUNDOIOB,Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1,geom_drugs,True,batch2,1.0,0.067097432911396,0.0867611691355705,0.6323075294494629
TXNDIHFNMTUYOS-UHFFFAOYSA-N,TXNDIHFNMTUYOS,O=C(NCN1CCN(c2ccccc2)CC1)c1cnccn1,geom_drugs,True,batch2,1.0,0.1369841545820236,0.1379098892211914,0.5498155355453491
TXRXEHHGCBJORG-UHFFFAOYSA-N,TXRXEHHGCBJORG,CCOP1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O1,geom_drugs,True,batch2,0.8195165395736694,0.0001652570645092,0.0241776835173368,0.0208148676902055
TXTGCHSVERZRFW-UHFFFAOYSA-N,TXTGCHSVERZRFW,Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.1984449177980423
TXUIOQZDQZJSFB-JXMROGBWSA-N,TXUIOQZDQZJSFB,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)O,geom_drugs,True,batch2,0.7676295638084412,0.0,0.0,0.1160715371370315
TXUYOJWVBZUXFX-UHFFFAOYSA-N,TXUYOJWVBZUXFX,Cc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O,geom_drugs,True,batch2,0.927359104156494,0.01352502964437,0.0731709375977516,0.0
TXVGFVZTROUDRA-UHFFFAOYSA-N,TXVGFVZTROUDRA,O=C(Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.3323559463024139
TXWILQAJCIIIRA-UHFFFAOYSA-N,TXWILQAJCIIIRA,COCCCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1,geom_drugs,True,batch2,0.953302562236786,0.0,0.0,0.0
TYAINMIHJGKNSO-UHFFFAOYSA-N,TYAINMIHJGKNSO,Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
TYBKGTPLINDFTQ-UHFFFAOYSA-N,TYBKGTPLINDFTQ,COc1ccc(CC(=O)NNC(=S)NCC2CC2)cc1OC,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.0669016912579536
TYCMJYMXEBXFMF-UHFFFAOYSA-N,TYCMJYMXEBXFMF,CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,geom_drugs,True,batch2,1.0,0.1320252120494842,0.1324708312749862,0.7439711689949036
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TYEOQXITVCGIQW-UHFFFAOYSA-O,TYEOQXITVCGIQW,O=C1CCN=C([NH2+]c2ccc(F)cc2)N1Cc1ccccc1,geom_drugs,True,batch2,0.6967204213142395,0.0406960360705852,0.0453187450766563,0.4336991906166076
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TYHPIZXWPVQYCO-UHFFFAOYSA-N,TYHPIZXWPVQYCO,O=S(=O)(c1ccc(N2CCN(CCO)CC2)nc1)N1CCCCC1,geom_drugs,True,batch2,1.0,0.1193579658865928,0.1262107789516449,0.7211546301841736
TYKNEXRDZDLIPY-UHFFFAOYSA-N,TYKNEXRDZDLIPY,Cc1cn2c(N)c(C=C3C=C(Cl)C(=O)C(Cl)=C3)c(=O)nc2s1,geom_drugs,True,batch2,0.962971329689026,0.0,0.0,0.8375341296195984
TYMJGQWLVIICPY-JXMROGBWSA-N,TYMJGQWLVIICPY,CN1CCN(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3751400411128998
TYORNVKTBIMWCS-UHFFFAOYSA-N,TYORNVKTBIMWCS,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,geom_drugs,True,batch2,1.0,0.0004360799794085,0.1858375966548919,0.0
TYSAOLYDEDWIBU-UHFFFAOYSA-N,TYSAOLYDEDWIBU,C=CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
TYTJEFRFKUJPEU-UHFFFAOYSA-O,TYTJEFRFKUJPEU,CC(CC12CC3CC(CC(C3)C1)C2)[NH2+]Cc1ccccc1O,geom_drugs,True,batch2,0.9711086750030518,0.1150416210293769,0.1176972910761833,0.6779297590255737
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TYWJRVSGRQNHTN-UHFFFAOYSA-N,TYWJRVSGRQNHTN,C=C1c2cc3c(cc2NC(=S)N1Cc1ccccc1)OCO3,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.0741979852318763
TYWRDBJWOFIPEM-VHDGCEQUSA-N,TYWRDBJWOFIPEM,CCN1C(=S)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,geom_drugs,True,batch2,0.8495286703109741,0.0217891279608011,0.0393087565898895,0.5917761921882629
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TYZROVQLWOKYKF-ZDUSSCGKSA-N,TYZROVQLWOKYKF,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,geom_drugs,True,batch2,1.0,0.0455067157745361,0.0477154180407524,0.6100946068763733
TZBYMJWEZMEWGU-UHFFFAOYSA-N,TZBYMJWEZMEWGU,CCOC(=O)C1CCCN(C(=S)Nc2ccc(C)cc2C)C1,geom_drugs,True,batch2,1.0,0.0052417190745472,0.0439602136611938,0.3212931752204895
TZDQUZYIATYIIL-HPWKYORPSA-N,TZDQUZYIATYIIL,Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2,geom_drugs,True,batch2,0.8235852122306824,0.0,0.0,0.0
TZERRRJJNTWEEH-VXLYETTFSA-N,TZERRRJJNTWEEH,FC(F)(F)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0005280665936879,0.0101960217580199,0.6034442186355591
TZHMCCRLYFCKON-LFIBNONCSA-N,TZHMCCRLYFCKON,O=C(O)CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1cccs1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.0
TZISVHSOXZOJGY-UHFFFAOYSA-N,TZISVHSOXZOJGY,N#CCC(=O)Nc1ccc(C(F)(F)F)cc1N1CCOCC1,geom_drugs,True,batch2,0.8199369311332703,0.0053958320058882,0.0110511984676122,0.0
TZLRGFTYOCMVES-UHFFFAOYSA-N,TZLRGFTYOCMVES,Nc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-],geom_drugs,True,batch2,0.85518878698349,0.0260715149343013,0.0546129867434501,0.6437255144119263
TZTGPKPSFAHZFS-JXMROGBWSA-N,TZTGPKPSFAHZFS,S=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.1011726632714271,0.1267779469490051,0.5460730791091919
TZTXGYKHZAKELD-UHFFFAOYSA-N,TZTXGYKHZAKELD,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
TZWOVIWDVJALFZ-UHFFFAOYSA-O,TZWOVIWDVJALFZ,C[NH+](C)CCNC(=O)C(C(=O)c1ccccc1)n1ccccc1=O,geom_drugs,True,batch2,1.0,0.0337683111429214,0.1291262507438659,0.5592156052589417
UAAOMVLVJWVDCJ-UHFFFAOYSA-N,UAAOMVLVJWVDCJ,CN1C(=O)C(CC(N)=O)N(NC(=O)c2ccc(Cl)cc2)C1=S,geom_drugs,True,batch2,0.7076653242111206,0.0,0.0,0.3706259429454803
UAAWLEXGHZWUTA-UHFFFAOYSA-O,UAAWLEXGHZWUTA,COc1ccc(CN(CCN)C2CC(C)[NH+](C)CC2C)cc1,geom_drugs,True,batch2,1.0,0.0410363674163818,0.1436419039964676,0.253843605518341
UACRRHSULLSJFD-UHFFFAOYSA-N,UACRRHSULLSJFD,COc1ccc([N+](=O)[O-])cc1CSC(=S)N1CCN(C)CC1,geom_drugs,True,batch2,0.949233889579773,0.1288431584835052,0.1372600346803665,0.8455935120582581
UADHEJVCPNHYJQ-UHFFFAOYSA-N,UADHEJVCPNHYJQ,O=C(CN1CCN(c2cccc(Cl)c2)CC1)NCc1ccccc1,geom_drugs,True,batch2,1.0,0.1283936649560928,0.1303765624761581,0.5270368456840515
UADTTZUIDNGYDV-UHFFFAOYSA-N,UADTTZUIDNGYDV,O=C(O)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.9593703150749208
UAECCVTYKLPSEX-UHFFFAOYSA-N,UAECCVTYKLPSEX,S=C(c1ccccc1)N1CCN(C(=S)c2ccccc2)CC1,geom_drugs,True,batch2,0.7457547783851624,0.0,0.0,0.166598305106163
UAFPPQJTDRLTQO-UHFFFAOYSA-N,UAFPPQJTDRLTQO,CCOC(=O)c1cnc2c(cnn2C)c1NCCCn1ccnc1,geom_drugs,True,batch2,0.8195165395736694,0.0353433601558208,0.1037275642156601,0.4604955911636352
UAISJNMHEMSQRV-UHFFFAOYSA-N,UAISJNMHEMSQRV,CCc1cccc(CC)c1NC(=S)NC(C)c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.386271595954895
UAIYHGNARPTUOW-UHFFFAOYSA-N,UAIYHGNARPTUOW,O=C1CN(C(=S)NC(=O)c2ccc(-c3ccccc3)cc2)CCN1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2365092933177948
UAKGGGMIHVSJEO-UHFFFAOYSA-N,UAKGGGMIHVSJEO,O=[N+]([O-])c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4413735866546631
UAMMHMAJKUZALN-UHFFFAOYSA-N,UAMMHMAJKUZALN,O=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)NC1CC1,geom_drugs,True,batch2,1.0,0.1130890175700187,0.1199561133980751,0.6653141975402832
UAPMDEQUIQRJJS-UHFFFAOYSA-N,UAPMDEQUIQRJJS,S=C(NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.5255085825920105
UAPVHWLZAOVSTH-UHFFFAOYSA-N,UAPVHWLZAOVSTH,Cn1cccc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.3877343833446502
UAQDWODYULACON-UHFFFAOYSA-N,UAQDWODYULACON,COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0098696881905198,0.0724750608205795,0.3018011748790741
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VCUCNQUBAZWSOP-UHFFFAOYSA-N,VCUCNQUBAZWSOP,CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N,geom_drugs,True,batch2,1.0,0.0,0.0,0.4953067600727081
VCXFJACILFTMAK-UHFFFAOYSA-N,VCXFJACILFTMAK,CCN(CC)S(=O)(=O)c1ccc(NCc2ccccc2)nc1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.1784121245145797
VCZSWYIFCKGTJI-JLHYYAGUSA-O,VCZSWYIFCKGTJI,CCC(C/C=C/c1ccccc1)(c1ccccc1)[NH+](C)CC1CC1,geom_drugs,True,batch2,1.0,0.0857808291912078,0.0857866927981376,0.7018479704856873
VDACVOARPDKQHL-UHFFFAOYSA-N,VDACVOARPDKQHL,Cc1c(Cl)cccc1NC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.9670400023460388,0.0,0.0,0.6578515768051147
VDAPBQZURYOZHE-UHFFFAOYSA-N,VDAPBQZURYOZHE,O=C(c1cc(F)ccc1F)C1CCCN(Cc2cccc(Cl)c2)C1,geom_drugs,True,batch2,1.0,0.135571613907814,0.1358726471662521,0.5929915308952332
VDCRFBBZFHHYGT-IOSLPCCCSA-N,VDCRFBBZFHHYGT,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,geom_drugs,True,batch2,0.7457547783851624,0.0420609973371028,0.046889130026102,0.5740651488304138
VDFPBQFMBWJQQP-UHFFFAOYSA-N,VDFPBQFMBWJQQP,NC(=NCCc1ccccc1)NS(=O)(=O)c1ccccc1F,geom_drugs,True,batch2,0.6967204213142395,0.0,0.0,0.0
VDGSGEDIQNWBAS-UHFFFAOYSA-O,VDGSGEDIQNWBAS,CC1CCCC[NH+]1CC(O)COCCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,1.0,0.029694901779294,0.1240129843354225,0.5786359310150146
VDIKGFQDVXYXEK-JXMROGBWSA-N,VDIKGFQDVXYXEK,CC(C)(C)c1ccc(/C=C/C(=O)NCCCN2CCOCC2)cc1,geom_drugs,True,batch2,1.0,0.0039717936888337,0.1280342638492584,0.2221268862485885
VDIPNGWREPJZLR-UHFFFAOYSA-N,VDIPNGWREPJZLR,CCOC(=O)C(NC(C)=O)(Nc1ccc(F)cc1)C(F)(F)F,geom_drugs,True,batch2,0.6764821410179138,0.0105245877057313,0.0229400470852851,0.2920117676258087
VDJVLUGHIDJMNX-UHFFFAOYSA-N,VDJVLUGHIDJMNX,S=C(NN=C1CCN(Cc2ccccc2)CC1)NC1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
VDQDRUBDXFZTST-UHFFFAOYSA-N,VDQDRUBDXFZTST,CCc1ccc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)s1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.1198667809367179
VDQZNMSPMKZKLB-DZGCQCFKSA-N,VDQZNMSPMKZKLB,N#CC1=C(N)S[C@@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1,geom_drugs,True,batch2,0.918005645275116,0.0,0.0,0.5495015382766724
VDSUOWSPZRTSKD-UHFFFAOYSA-N,VDSUOWSPZRTSKD,CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1,geom_drugs,True,batch2,0.9751774072647096,0.0,0.0,0.0843412801623344
VDTFIZDJAUZULF-UHFFFAOYSA-N,VDTFIZDJAUZULF,CCNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,geom_drugs,True,batch2,1.0,0.0424161069095134,0.0485787913203239,0.3594929575920105
VDTSRZJXKJSTGC-UHFFFAOYSA-N,VDTSRZJXKJSTGC,Nc1nc(CSc2ccc(Cl)cc2)nc(N2CCCCC2)n1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.4156897366046905
VDWRTENYQPEKSX-UHFFFAOYSA-N,VDWRTENYQPEKSX,Cc1cc(OCC(=O)NCCN2CCOCC2)cc(C)c1Cl,geom_drugs,True,batch2,0.949233889579773,0.074173055589199,0.1331884115934372,0.8993874192237854
VDYGGVFOPQAMIV-UHFFFAOYSA-N,VDYGGVFOPQAMIV,COc1ccc(CCC(C)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,1.0,0.11609947681427,0.1161588281393051,0.7370370030403137
VDZNVYMUHYFTJS-UHFFFAOYSA-N,VDZNVYMUHYFTJS,COc1ccc(CN=C2NN=C(c3ccccc3)CS2)cc1,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.0
VEBYMIRIMXPUGJ-UHFFFAOYSA-N,VEBYMIRIMXPUGJ,CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch2,0.7198113203048706,0.0,0.0,0.6208938360214233
VECVEWJXYSMHEQ-UHFFFAOYSA-N,VECVEWJXYSMHEQ,Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)c1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.6235926151275635
VEFMATUQEGFNPY-UHFFFAOYSA-N,VEFMATUQEGFNPY,CC1(C)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21,geom_drugs,True,batch2,0.7757669687271118,0.0,0.0,0.564213216304779
VEFUSFPATJJQIG-XPKAQORNSA-N,VEFUSFPATJJQIG,CCC(C)[C@H]1CNC(=S)N1CCc1cccc2ccccc12,geom_drugs,True,batch2,1.0,0.0,0.0,0.4354885816574096
VEHIOLUTMROJJX-UHFFFAOYSA-N,VEHIOLUTMROJJX,S=C(NCCNC(=S)Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.1845992505550384
VEJQZSQWRMMPGC-UHFFFAOYSA-N,VEJQZSQWRMMPGC,O=C(O)c1ccc(Cl)c(N2C(=O)Nc3ccccc3N2O)c1,geom_drugs,True,batch2,0.6201061010360718,0.0138590298593044,0.0438035354018211,0.2981944680213928
VENVMYXONUZHIS-UHFFFAOYSA-N,VENVMYXONUZHIS,Fc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1,geom_drugs,True,batch2,0.8077909350395203,0.0057432199828326,0.0109125114977359,0.7607969641685486
VEOMKJJXHVVBMT-UHFFFAOYSA-O,VEOMKJJXHVVBMT,COc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccccc1,geom_drugs,True,batch2,1.0,0.0311744846403598,0.1028982922434806,0.6276293396949768
VERYOEOUKLEWHD-UHFFFAOYSA-N,VERYOEOUKLEWHD,CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N,geom_drugs,True,batch2,0.8920621871948242,0.0,0.0,0.5527271628379822
VETLJWGBGLRVCE-UHFFFAOYSA-N,VETLJWGBGLRVCE,CC(C)COc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3187209665775299
VEUBSYGJFWMHDY-UHFFFAOYSA-N,VEUBSYGJFWMHDY,COc1cc(NC(=O)C(=O)NCCN(C)C)c(OC)cc1Cl,geom_drugs,True,batch2,0.94516521692276,0.0615819506347179,0.065352588891983,0.7925084829330444
VEYZXKXNLRJVCK-RGEXLXHISA-N,VEYZXKXNLRJVCK,CC1CCN(S(=O)(=O)c2ccc(N/N=C(/C#N)C(N)=O)cc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
VEZGBFYNIUNJLK-UHFFFAOYSA-N,VEZGBFYNIUNJLK,CN(NS(=O)(=O)c1cccs1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,0.9087122678756714,0.0101395789533853,0.0104196909815073,0.5650858879089355
VFAPKOPKAUCZMX-UHFFFAOYSA-N,VFAPKOPKAUCZMX,FC(F)(F)c1cccc(NC(=S)NCc2ccc(Cl)cc2)c1,geom_drugs,True,batch2,0.9192217588424684,0.0001540381490485,0.0114037571474909,0.3196298778057098
VFDHMSXXELYMRW-ICSRJNTNSA-N,VFDHMSXXELYMRW,CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21,geom_drugs,True,batch2,1.0,0.0755393952131271,0.1206114664673805,0.7311270236968994
VFFZWMWTUSXDCB-ZDUSSCGKSA-N,VFFZWMWTUSXDCB,N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1,geom_drugs,True,batch2,0.7716982960700989,0.02319579385221,0.1243829354643821,0.0
VFGFLUVHYXJUBY-UHFFFAOYSA-N,VFGFLUVHYXJUBY,NS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,1.0,0.08824373036623,0.1922234147787094,0.4526799023151397
VFGNCQWEYISYNG-UHFFFAOYSA-N,VFGNCQWEYISYNG,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)ccc1c32,geom_drugs,True,batch2,0.4206956624984741,0.0,0.0,0.564087450504303
VFHKSFCDPODZMG-UHFFFAOYSA-N,VFHKSFCDPODZMG,CSCCC1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.3989186286926269
VFIHOQZGGIWIMD-UHFFFAOYSA-N,VFIHOQZGGIWIMD,Nc1ccccc1SCC(=O)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.3627299070358276
VFIRJYJMECEAGF-UHFFFAOYSA-N,VFIRJYJMECEAGF,Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)cc1,geom_drugs,True,batch2,0.7157426476478577,0.0,0.0,0.7117567658424377
VFNQRWQAJRFKIH-UHFFFAOYSA-N,VFNQRWQAJRFKIH,Cc1c(O)ccc(C(=O)CN2CCN(c3ccccc3)CC2)c1O,geom_drugs,True,batch2,1.0,0.0,0.0,0.5068234801292419
VFOLNMXCWZJXGM-UHFFFAOYSA-N,VFOLNMXCWZJXGM,CC(=O)Nc1ccc(CN2CCN(CC(C)C)C(CCO)C2)cc1,geom_drugs,True,batch2,1.0,0.1053249388933181,0.138377234339714,0.0
VFQCUBOUTDETBK-UHFFFAOYSA-N,VFQCUBOUTDETBK,S=C(Nc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.1092007607221603,0.1286371052265167,0.3167746365070343
VFXNRJRZZILSMA-UHFFFAOYSA-N,VFXNRJRZZILSMA,O=C(CN1CC=C(c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch2,1.0,0.1102354303002357,0.1118761599063873,0.7021386623382568
VGAPEDPZBUERRC-UHFFFAOYSA-N,VGAPEDPZBUERRC,FC(F)(F)c1cnc(Nc2ccc(N3CCOCC3)cc2)c(Cl)c1,geom_drugs,True,batch2,1.0,0.0023882130626589,0.0111692231148481,0.844692051410675
VGDNTYWCSGTKDA-UHFFFAOYSA-N,VGDNTYWCSGTKDA,Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,geom_drugs,True,batch2,0.5722878575325012,0.0,0.0,0.5231822729110718
VGENLWPZZMPKNW-UHFFFAOYSA-N,VGENLWPZZMPKNW,Cc1ccc2c(CN3CC(C)CC(C)C3)cc(=O)oc2c1C,geom_drugs,True,batch2,1.0,0.0078210616484284,0.0739133954048156,0.1990847885608673
VGEWHDGUJPVHPM-UHFFFAOYSA-N,VGEWHDGUJPVHPM,CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch2,0.8973469734191895,0.0001726119371596,0.1321430951356887,0.2084552347660064
VGGGPCQERPFHOB-RDBSUJKOSA-N,VGGGPCQERPFHOB,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,geom_drugs,True,batch2,1.0,0.0290770176798105,0.1579916626214981,0.2070328295230865
VGJFCXCNPKHFHX-UHFFFAOYSA-N,VGJFCXCNPKHFHX,Cc1cc(C)nc(N2CCCC(C(=O)NC3CCCC3)C2)n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1824464201927185
VGLGVJVUHYTIIU-UHFFFAOYSA-N,VGLGVJVUHYTIIU,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,geom_drugs,True,batch2,0.58201664686203,0.0,0.0,0.7103609442710876
VGLKWFIRMLZXIE-UHFFFAOYSA-N,VGLKWFIRMLZXIE,O=C(C1=NNCC1c1ccccc1)C1OC1c1ccccc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.8373480439186096
VGOYOZSCGMVEJZ-CPNJWEJPSA-N,VGOYOZSCGMVEJZ,Clc1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.9235019683837892
VGPNSVINCKOLHJ-XDJHFCHBSA-N,VGPNSVINCKOLHJ,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccccc1O,geom_drugs,True,batch2,1.0,0.0,0.0,0.7231941223144531
VGQZZRCUZATXDA-UHFFFAOYSA-N,VGQZZRCUZATXDA,COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1,geom_drugs,True,batch2,0.8235852122306824,6.821534498158144e-06,0.0473892129957675,0.0
VGTIINWTLUZBIH-UHFFFAOYSA-N,VGTIINWTLUZBIH,O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
VGUDKOUNGKYIKS-UHFFFAOYSA-N,VGUDKOUNGKYIKS,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N(C)C)CC2)cc1,geom_drugs,True,batch2,0.9314277768135072,0.0,0.0,0.5012804865837097
VGVYFKHXNMROQR-UHFFFAOYSA-N,VGVYFKHXNMROQR,Cc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1,geom_drugs,True,batch2,0.8195165395736694,0.0063135428354144,0.1537574976682663,0.0
VHCUIMYQMABKLH-UDWIEESQSA-N,VHCUIMYQMABKLH,CC1(C)Cc2ccccc2C(N/N=C/c2ccc(Cl)cc2)=N1,geom_drugs,True,batch2,0.8073705434799194,0.0354463942348957,0.1047861501574516,0.2827351987361908
VHDNFTHAKLJHAT-UHFFFAOYSA-N,VHDNFTHAKLJHAT,COc1ccc(NC2CC(=O)N(c3ccccc3)C2=O)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0763541832566261
VHGCUOSRWYIWGP-UHFFFAOYSA-N,VHGCUOSRWYIWGP,Cc1cccc(C)c1NC(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2913694381713867
VHIAJPSLGCKNJI-UHFFFAOYSA-N,VHIAJPSLGCKNJI,CCN1CCCC1CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.94516521692276,0.1204377263784408,0.1406069546937942,0.6389287114143372
VHINCSGEHSBNOQ-UHFFFAOYSA-N,VHINCSGEHSBNOQ,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C)CC1,geom_drugs,True,batch2,0.9014156460762024,0.082208976149559,0.1407163441181183,0.4016955494880676
VHJDJCJKLGAUNP-UHFFFAOYSA-N,VHJDJCJKLGAUNP,CC(C)N1CCN(Cc2ccc3nsnc3c2)CC1CCO,geom_drugs,True,batch2,0.8714034557342529,0.0515183173120021,0.1280046552419662,0.2646724879741668
VHJOKZTUPQOVID-UHFFFAOYSA-N,VHJOKZTUPQOVID,O=C(NCC(c1cccs1)N1CCOCC1)c1cccnc1,geom_drugs,True,batch2,0.8495286703109741,0.0,0.0,0.3901922106742859
VHKOATVHXIHUHT-UHFFFAOYSA-O,VHKOATVHXIHUHT,CCN1CCCC1C[NH2+]S(=O)(=O)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch2,1.0,0.0029253822285681,0.0670449659228324,0.0
VHLNRIMAGMGRGX-XNTDXEJSSA-N,VHLNRIMAGMGRGX,COc1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
VHOUCVFJMJKOGP-UHFFFAOYSA-N,VHOUCVFJMJKOGP,c1ccc2c(c1)nc(NCCN1CCOCC1)c1nncn12,geom_drugs,True,batch2,0.8276538848876953,0.0588952377438545,0.1269577145576477,0.0
VHROBQTXHXDELU-CAPFRKAQSA-N,VHROBQTXHXDELU,CC(C)(C)N/N=C1\CC(c2ccccc2)Oc2ccccc21,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.4398634135723114
VHSRKAKCXUMQQR-XBXARRHUSA-N,VHSRKAKCXUMQQR,O=C(OCc1ccccc1)N1CCCC1/C=C/CN1CCOCC1,geom_drugs,True,batch2,1.0,0.0796783119440078,0.084562100470066,0.6651288270950317
VHWBCWSGVRHVST-UHFFFAOYSA-N,VHWBCWSGVRHVST,CC(C)N1CCN(Cc2cccc3nonc23)CC1CCO,geom_drugs,True,batch2,0.9970521926879884,0.0946236178278923,0.1042551398277282,0.3994060754776001
VHWMYOVHNKVDMK-UHFFFAOYSA-N,VHWMYOVHNKVDMK,O=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4928761124610901
VHYOTELTDDKRNU-UHFFFAOYSA-N,VHYOTELTDDKRNU,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.0
VHZCEHVYTHWFHP-UHFFFAOYSA-O,VHZCEHVYTHWFHP,CCN1CCCC1C[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch2,1.0,0.042962122708559,0.0541582517325878,0.3995555937290191
VIBBQEJTCMABRT-UHFFFAOYSA-N,VIBBQEJTCMABRT,Nc1nnc(CCCCCCCCCCc2nnc(N)s2)s1,geom_drugs,True,batch2,0.7498234510421753,0.0,0.0,0.0
VIBQRHWTFZQAMS-UHFFFAOYSA-N,VIBQRHWTFZQAMS,CC1CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(F)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.6270291805267334
VICRVDADXVVGGM-UHFFFAOYSA-N,VICRVDADXVVGGM,COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.1002412885427475
VIFIBVRSQMUVCC-UHFFFAOYSA-N,VIFIBVRSQMUVCC,Cc1cccc(NC(=S)N2CCCCC2c2cccnc2)c1C,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.2005971819162368
VIFJBLPRTVOLPG-UHFFFAOYSA-N,VIFJBLPRTVOLPG,Cc1ccccc1C(=O)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch2,0.9711086750030518,0.0552705638110637,0.1448689699172973,0.0
VIJJZUBOJRDZFH-BUHFOSPRSA-N,VIJJZUBOJRDZFH,CCCN=C(N)/C(C(=O)OCC)=C(\O)c1ccc(OC)cc1,geom_drugs,True,batch2,0.8454599976539612,0.020061045885086,0.0473262220621109,0.510243833065033
VIJNCAIKACQDKA-UHFFFAOYSA-N,VIJNCAIKACQDKA,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C)CC2)cc1C,geom_drugs,True,batch2,0.9014156460762024,0.1192700266838073,0.1410121470689773,0.5839602947235107
VIKGGMVBPDFZFM-UHFFFAOYSA-N,VIKGGMVBPDFZFM,N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1,geom_drugs,True,batch2,0.8920621871948242,0.064913235604763,0.1246032118797302,0.6263095736503601
VIMSLVLTVNXVKT-UHFFFAOYSA-O,VIMSLVLTVNXVKT,Cc1c(C)n(CC(O)C[NH+](CCO)CCO)c2ccccc12,geom_drugs,True,batch2,0.8535974025726318,0.0380505062639713,0.1162612065672874,0.1890173852443695
VINUZXKUBJHUJA-UHFFFAOYSA-N,VINUZXKUBJHUJA,CC(=O)Nc1cccc(NC(=S)Nc2ccc(F)cc2F)c1,geom_drugs,True,batch2,0.918005645275116,0.0,0.0,0.3193175494670868
VIOWGXQWUQYGJD-JYRVWZFOSA-N,VIOWGXQWUQYGJD,N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1,geom_drugs,True,batch2,0.5463443398475647,0.0,0.0,0.5038082599639893
VIPNUKLTFNHAAU-UHFFFAOYSA-N,VIPNUKLTFNHAAU,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1,geom_drugs,True,batch2,0.9751774072647096,0.0,0.0,0.0
VIPTULKXKKYOOJ-UHFFFAOYSA-N,VIPTULKXKKYOOJ,COc1c(F)c(F)c(C(=O)O)c(Nc2cccc(C)c2)c1F,geom_drugs,True,batch2,0.8961308598518372,0.0,0.0,0.601219892501831
VIRBVXQSNMYALE-UHFFFAOYSA-N,VIRBVXQSNMYALE,O=S(=O)(/N=C(\Nc1ccc(F)cc1)C(F)(F)F)c1ccccc1,geom_drugs,True,batch2,0.9455856084823608,0.0109977591782808,0.0118310330435633,0.4627670347690582
VIRKIRHRRORJPU-UHFFFAOYSA-O,VIRKIRHRRORJPU,COc1cc(C[NH+]2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O,geom_drugs,True,batch2,1.0,0.1233586221933364,0.1304939538240432,0.7477845549583435
VIRPSYUDEWLJTO-UHFFFAOYSA-N,VIRPSYUDEWLJTO,CCOC(=O)c1ccc(NC(=O)NCCN2CCCCC2)cc1,geom_drugs,True,batch2,0.7457547783851624,0.0322587564587593,0.0651931464672088,0.0
VISZQAJOSVWYIE-UHFFFAOYSA-N,VISZQAJOSVWYIE,Cc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1,geom_drugs,True,batch2,1.0,0.0344566442072391,0.0613183118402957,0.5064599514007568
VITFIQHCXHLGPB-UHFFFAOYSA-N,VITFIQHCXHLGPB,CCCn1c(C)cc(C(=O)COC(=O)c2nccnc2N)c1C,geom_drugs,True,batch2,0.9151530861854552,0.0173134803771972,0.0482920929789543,0.7374575138092041
VIUAUNHCRHHYNE-JTQLQIEISA-N,VIUAUNHCRHHYNE,O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,geom_drugs,True,batch2,0.9573412537574768,0.0,0.0,0.5547264218330383
VIXCHXCYOCDZSM-UHFFFAOYSA-N,VIXCHXCYOCDZSM,O=C(CC12CC3CC(CC(C3)C1)C2)NCCN1CCOCC1,geom_drugs,True,batch2,1.0,0.00171974231489,0.1365164369344711,0.0227738991379737
VIYLPDZNIDKOAO-UHFFFAOYSA-N,VIYLPDZNIDKOAO,CCOC(=O)C1CCCCN1Cc1cccc(OC)c1OC,geom_drugs,True,batch2,1.0,0.0114853531122207,0.0658882930874824,0.2869815528392792
VIZBSVDBNLAVAW-UHFFFAOYSA-N,VIZBSVDBNLAVAW,CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,geom_drugs,True,batch2,1.0,0.0,0.0,0.34711953997612
VIZPMAQETIKTJR-UHFFFAOYSA-N,VIZPMAQETIKTJR,CC(C)(C)C1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch2,1.0,0.0039730239659547,0.0099706891924142,0.3044643700122833
VIZYZRLCTHYIJW-LDADJPATSA-N,VIZYZRLCTHYIJW,CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)cc1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.3357356488704681
VJBZAAZOQSCECH-UHFFFAOYSA-N,VJBZAAZOQSCECH,COc1cccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1,geom_drugs,True,batch2,1.0,0.0343200080096721,0.0481222458183765,0.1975490152835846
VJCNFZLQVKHILN-UHFFFAOYSA-N,VJCNFZLQVKHILN,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1,geom_drugs,True,batch2,0.9670400023460388,0.0121233183890581,0.0447950400412082,0.8515828847885132
VJCNJYJCDMEUPI-UHFFFAOYSA-N,VJCNJYJCDMEUPI,Cc1nn(CCC(=O)NNC(=S)Nc2ccccc2)c(C)c1Br,geom_drugs,True,batch2,0.7790399193763733,0.0,0.0,0.0
VJFNMPCCIPJOHB-UHFFFAOYSA-N,VJFNMPCCIPJOHB,CCCCOc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1,geom_drugs,True,batch2,0.9751774072647096,0.0,0.0,0.0
VJGHNFYWSGWGPS-UHFFFAOYSA-N,VJGHNFYWSGWGPS,CC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2C)cc1,geom_drugs,True,batch2,0.94516521692276,0.0045957341790199,0.0056183715350925,0.7700121998786926
VJGNPZVCXPLWQO-UHFFFAOYSA-N,VJGNPZVCXPLWQO,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCC1)O2,geom_drugs,True,batch2,1.0,0.1029664352536201,0.1357870101928711,0.7305749654769897
VJGNWMYULLZXJF-UHFFFAOYSA-N,VJGNWMYULLZXJF,COc1ccc(CN2CCCCC2c2cccnc2)c(OC)c1C,geom_drugs,True,batch2,1.0,0.0576720423996448,0.0589549019932746,0.646366536617279
VJGOYLANKPGMSM-UHFFFAOYSA-N,VJGOYLANKPGMSM,O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,1.0,0.0942519605159759,0.1311010271310806,0.6243977546691895
VJIRCRKQYDKTDT-UHFFFAOYSA-N,VJIRCRKQYDKTDT,C=CCNC(=S)NNc1ncnc2sc3c(c12)CC(C)(C)OC3,geom_drugs,True,batch2,0.4985260963439941,0.0,0.0,0.7654076814651489
VJIZYTNMHTYSBS-NRHDHWSESA-N,VJIZYTNMHTYSBS,CCN(/N=C/C=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,geom_drugs,True,batch2,0.6979365348815918,0.0155568057671189,0.0438682325184345,0.1936169564723968
VJJJOTCDMNBTME-UHFFFAOYSA-N,VJJJOTCDMNBTME,O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccccc2)C1,geom_drugs,True,batch2,1.0,0.0827819779515266,0.0845335200428962,0.6039518117904663
VJJWXBKIMGKWRF-UHFFFAOYSA-N,VJJWXBKIMGKWRF,CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1,geom_drugs,True,batch2,0.3209904432296753,0.0,0.0,0.4547796547412872
VJMRSAOJZSLDHY-UHFFFAOYSA-N,VJMRSAOJZSLDHY,O=C1C2C3C=CC(C3)C2C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl,geom_drugs,True,batch2,1.0,0.0,0.0,0.2561817765235901
VJNNEMJBSIAXJB-UHFFFAOYSA-N,VJNNEMJBSIAXJB,CC(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.7042194604873657
VJQJDUZQRWXLEL-UHFFFAOYSA-N,VJQJDUZQRWXLEL,CCC(CC)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,geom_drugs,True,batch2,0.7676295638084412,0.0266533493995666,0.048616599291563,0.3298391699790954
VJQMHZNBFRZRLV-UHFFFAOYSA-N,VJQMHZNBFRZRLV,Cc1ccnc(N2C3CCC2CC(O)(c2ccccc2)C3)n1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4814848303794861
VJRJXXGWUBQDRN-UHFFFAOYSA-N,VJRJXXGWUBQDRN,N=c1c2c3c(sc2ncn1CCCN1CCOCC1)CCCCC3,geom_drugs,True,batch2,0.9711086750030518,0.1200163513422012,0.1258349865674972,0.7191424369812012
VJRPSUHRTXCPAT-UHFFFAOYSA-N,VJRPSUHRTXCPAT,CCCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,geom_drugs,True,batch2,0.8811323046684265,0.0,0.0,0.1924596130847931
VJSFPIYLMANHSG-UHFFFAOYSA-N,VJSFPIYLMANHSG,COc1cc(OC)c(C(=O)O/N=C(\N)c2ccccc2)cc1OC,geom_drugs,True,batch2,1.0,0.0192330814898014,0.0473393835127353,0.0
VJSFVTRKIBMYPN-UHFFFAOYSA-N,VJSFVTRKIBMYPN,CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)C1CCCCC1,geom_drugs,True,batch2,0.8932783007621765,0.0546363405883312,0.0790668725967407,0.3200474679470062
VJUNLCDAPXNXGM-XDHOZWIPSA-N,VJUNLCDAPXNXGM,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1,geom_drugs,True,batch2,0.7676295638084412,0.0,0.0,0.7050844430923462
VJVRYOOYEZERJD-UHFFFAOYSA-N,VJVRYOOYEZERJD,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc2ccccc12,geom_drugs,True,batch2,0.47258260846138,0.0,0.0,0.0
VJWFEOOKXOZNJN-UHFFFAOYSA-N,VJWFEOOKXOZNJN,CCCCNC(=S)N(C)N=C1CCC(c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4163660407066345
VJWSWMPOXUHIAA-UHFFFAOYSA-N,VJWSWMPOXUHIAA,N=C1C(c2nc3ccccc3s2)=C(O)CN1C1CCCCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.2781441509723663
VJXSHVFXVIIDDD-UHFFFAOYSA-N,VJXSHVFXVIIDDD,CC[N+](CC)(CCO)CCCN1C(=O)C2CC=C(Cl)CC2C1=O,geom_drugs,True,batch2,1.0,0.0,0.0,0.717592716217041
VKBQZSAOIDUDJG-XMHGGMMESA-N,VKBQZSAOIDUDJG,O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0461261384189128,0.131439670920372,0.4408918023109436
VKCHACDTSFSPJM-UHFFFAOYSA-N,VKCHACDTSFSPJM,c1ccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0766569525003433,0.0767933279275894,0.5644225478172302
VKCYHZZQFSQDRY-UHFFFAOYSA-N,VKCYHZZQFSQDRY,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(Cl)cc1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.2416834086179733
VKDCAYYWUZXOHG-UHFFFAOYSA-O,VKDCAYYWUZXOHG,C=CCc1ccc(OCC[NH+]2CCc3ccccc3C2)c(OC)c1,geom_drugs,True,batch2,1.0,0.1161073893308639,0.1164995208382606,0.5107111930847168
VKEVLQVGGSKRQI-UHFFFAOYSA-N,VKEVLQVGGSKRQI,CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.0
VKHKAJWKEDGEPV-UHFFFAOYSA-N,VKHKAJWKEDGEPV,COc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O,geom_drugs,True,batch2,1.0,0.1356005668640136,0.1367855370044708,0.6242614388465881
VKIZTABCDGAQAH-UHFFFAOYSA-N,VKIZTABCDGAQAH,CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch2,0.8199369311332703,0.0043700798414647,0.0108199547976255,0.0
VKPBBMIKOBRYCY-UHFFFAOYSA-N,VKPBBMIKOBRYCY,CCNC(=S)NNC(=O)CCn1c2ccccc2c2ccccc21,geom_drugs,True,batch2,0.6501182317733765,0.0,0.0,0.8360240459442139
VKVFYAGMEATUGN-UHFFFAOYSA-N,VKVFYAGMEATUGN,CN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1,geom_drugs,True,batch2,1.0,0.0257637798786163,0.1439049541950225,0.036163792014122
VKZLHRFERVFWBJ-UHFFFAOYSA-N,VKZLHRFERVFWBJ,CN(C)N1C(N)=C(C#N)C(c2ccsc2)C2=C1CCCC2=O,geom_drugs,True,batch2,0.520400881767273,0.0,0.0,0.4880310595035553
VLAPRQOFMVJAIG-ODLFYWEKSA-O,VLAPRQOFMVJAIG,C[NH+](CC/C=C1/c2ccccc2CSc2ccccc21)CCCO,geom_drugs,True,batch2,1.0,0.0873913168907165,0.1302145421504974,0.5165210366249084
VLBQRPROHHTWAY-UHFFFAOYSA-N,VLBQRPROHHTWAY,CCN1CCN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)CC1,geom_drugs,True,batch2,1.0,0.1200943663716316,0.1346115320920944,0.7936601638793945
VLFKOKGDQBTRGG-UHFFFAOYSA-N,VLFKOKGDQBTRGG,CN(C)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,geom_drugs,True,batch2,0.9192217588424684,0.1234200373291969,0.1356048434972763,0.5420973300933838
VLIIQFSOLGSFLT-UHFFFAOYSA-N,VLIIQFSOLGSFLT,Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccco1,geom_drugs,True,batch2,0.4466391503810882,0.0,0.0,0.5869874358177185
VLNVSEACPINPHF-UHFFFAOYSA-N,VLNVSEACPINPHF,COc1cc(Nc2ccc(C)cc2)c([N+](=O)[O-])nc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0208258256316185,0.0510398633778095,0.0
VLPUMVGOTYHZSP-UHFFFAOYSA-N,VLPUMVGOTYHZSP,CCN(CC)c1ccc(N)cc1S(=O)(=O)Nc1ccccc1OC,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.1170376390218734
VLQDBFGURADHCD-UHFFFAOYSA-N,VLQDBFGURADHCD,CCCCN(C(=N)N1CCCCC1)c1nc(C)c([N+](=O)[O-])c(=O)[nH]1,geom_drugs,True,batch2,0.5463443398475647,0.0227991212159395,0.0519425012171268,0.9095597863197328
VLUGKIVWCFYLBR-UHFFFAOYSA-N,VLUGKIVWCFYLBR,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.571858823299408
VLVBPVOYGVQDLM-UHFFFAOYSA-N,VLVBPVOYGVQDLM,O=C(Cc1ccc(Cl)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch2,1.0,0.0048127160407602,0.1849550753831863,0.2926589250564575
VLWUGTIBJUYQPX-UHFFFAOYSA-N,VLWUGTIBJUYQPX,CC(CCc1ccc(O)cc1)NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch2,1.0,0.0948329865932464,0.0968410223722457,0.7130290865898132
VLWWZXNUVCQUAJ-UHFFFAOYSA-N,VLWWZXNUVCQUAJ,COc1ccc(C/C(N)=N/OC(=O)Cc2ccccc2)cc1OC,geom_drugs,True,batch2,1.0,0.0002242809568997,0.0438407734036445,0.0
VLXJWWITMRPIQU-UHFFFAOYSA-N,VLXJWWITMRPIQU,CCN(CC)CCCN1CC(O)=C(c2nc3ccccc3s2)C1=N,geom_drugs,True,batch2,1.0,0.0163466706871986,0.115569531917572,0.4879010617733001
VLXNOLFGYJITLZ-UHFFFAOYSA-N,VLXNOLFGYJITLZ,COc1ccc(C(=O)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1,geom_drugs,True,batch2,1.0,0.0144323650747537,0.0829316303133964,0.2309488952159881
VLXUNLGVUYYQJT-UHFFFAOYSA-N,VLXUNLGVUYYQJT,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccc(N(C)C)cc1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3768059611320495
VLXVKQJXHDBXOC-UHFFFAOYSA-N,VLXVKQJXHDBXOC,CN(C)C(CNS(=O)(=O)c1ccc(F)cc1)c1cccnc1,geom_drugs,True,batch2,0.94516521692276,0.0239645577967166,0.1263280063867569,0.1873524636030197
VLZUZJUYIBNJKG-SOFGYWHQSA-N,VLZUZJUYIBNJKG,CCOC(=O)C1CCN(C/C=C/c2ccccc2OC)CC1,geom_drugs,True,batch2,1.0,0.006493782158941,0.0800597816705703,0.2426361143589019
VMBASGIUVLNASL-UHFFFAOYSA-N,VMBASGIUVLNASL,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nccs1,geom_drugs,True,batch2,1.0,0.0956040173768997,0.09952924400568,0.7292481064796448
VMBOCMMBCXYKOC-UHFFFAOYSA-N,VMBOCMMBCXYKOC,CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C,geom_drugs,True,batch2,0.7554835677146912,0.0125467516481876,0.0805604085326194,0.3286799788475036
VMEHJKKDVHVRQV-UHFFFAOYSA-N,VMEHJKKDVHVRQV,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C)CC2)c1,geom_drugs,True,batch2,1.0,0.0362776443362236,0.079189509153366,0.0
VMGMAZRKBULOTR-UHFFFAOYSA-N,VMGMAZRKBULOTR,COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)CC2)cc1,geom_drugs,True,batch2,1.0,0.1081196442246437,0.1452894806861877,0.3382294774055481
VMICRFRXGRNIIB-UHFFFAOYSA-N,VMICRFRXGRNIIB,CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1,geom_drugs,True,batch2,0.6938678622245789,0.0,0.0,0.6315425038337708
VMKAWQVYJQICSQ-UHFFFAOYSA-N,VMKAWQVYJQICSQ,Cc1cccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1,geom_drugs,True,batch2,0.7976417541503906,0.0,0.0,0.5708358287811279
VMLRQKQUOMJJAN-UHFFFAOYSA-N,VMLRQKQUOMJJAN,CN(C)CCCC1(O)c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch2,0.9410965442657472,0.0005685091018676,0.1038427352905273,0.0
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VMMMPEOZMRHMDE-UHFFFAOYSA-N,VMMMPEOZMRHMDE,COc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.0
VMONEEPCRPWTPX-UHFFFAOYSA-N,VMONEEPCRPWTPX,O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
VMQQAMFXFZPEDK-UHFFFAOYSA-N,VMQQAMFXFZPEDK,O=C(NNC1CC(=O)N(c2ccc(F)cc2)C1=O)c1cccnc1,geom_drugs,True,batch2,0.9929835200309752,0.0,0.0,0.5859116315841675
VMRHKOJLIVPVET-UHFFFAOYSA-N,VMRHKOJLIVPVET,C=C1c2ccccc2NC(=S)N1Cc1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.7716982960700989,0.0,0.0,0.428909420967102
VMRPGXMHYROYIL-UHFFFAOYSA-N,VMRPGXMHYROYIL,Cc1cc(C)cc(NC(=O)CN2CCN(c3ccccc3)CC2)c1,geom_drugs,True,batch2,1.0,0.0953802019357681,0.0976245626807212,0.7092960476875305
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VMVAQKZYRKXDJB-UHFFFAOYSA-N,VMVAQKZYRKXDJB,CC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.2475232779979705
VMZPAAZGBQENBR-UHFFFAOYSA-N,VMZPAAZGBQENBR,CC1Cc2ccccc2N1S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch2,0.8454599976539612,2.903068343584892e-05,0.044994905591011,0.0
VMZXNSSHBQPTHL-UHFFFAOYSA-N,VMZXNSSHBQPTHL,CN1CCSc2ccc(C(=O)Nc3cc(F)ccc3F)cc21,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.3499444127082824
VNAQYIQTGPDVPX-UHFFFAOYSA-N,VNAQYIQTGPDVPX,Cc1ccc(SCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,geom_drugs,True,batch2,0.9929835200309752,0.0235282219946384,0.0472254604101181,0.0
VNBWDIDBGGVVKI-UHFFFAOYSA-N,VNBWDIDBGGVVKI,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)s1,geom_drugs,True,batch2,0.7498234510421753,0.0,0.0,0.5795055627822876
VNCDEUHWCJVJOM-UHFFFAOYSA-N,VNCDEUHWCJVJOM,Cc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1C,geom_drugs,True,batch2,1.0,0.0264877453446388,0.0446029305458068,0.3012938201427459
VNCMMMOEKHILMX-XDHOZWIPSA-N,VNCMMMOEKHILMX,CC1(C)Cc2ccccc2C(N/N=C/c2ccc([N+](=O)[O-])cc2)=N1,geom_drugs,True,batch2,0.7198113203048706,0.033709593117237,0.105069376528263,0.2266177684068679
VNFAQAMMLCONIY-UHFFFAOYSA-O,VNFAQAMMLCONIY,CCOC(=O)c1c(C[NH+]2CCCCC2)oc2ccc(O)cc12,geom_drugs,True,batch2,0.7416861057281494,0.0706370770931243,0.0820005312561988,0.695130467414856
VNFUDIXWDDIADC-UHFFFAOYSA-N,VNFUDIXWDDIADC,CCN1CCN(C(=O)CCN2C(=O)COc3ccc(C)cc32)CC1,geom_drugs,True,batch2,1.0,0.0865858569741249,0.1301893293857574,0.4549623429775238
VNGAJCJTZNURTN-UHFFFAOYSA-N,VNGAJCJTZNURTN,CN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1,geom_drugs,True,batch2,1.0,0.0185059625655412,0.1425037831068039,0.5492813587188721
VNHISLSKUFMGDN-UHFFFAOYSA-N,VNHISLSKUFMGDN,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,geom_drugs,True,batch2,1.0,0.0157918240875005,0.0440471358597278,0.7440078854560852
VNHWKVLJCWGPDC-UHFFFAOYSA-N,VNHWKVLJCWGPDC,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1,geom_drugs,True,batch2,0.9232904314994812,0.0,0.0,0.3610444664955139
VNJUDFMULMWFQE-UHFFFAOYSA-N,VNJUDFMULMWFQE,COc1ccccc1NC(=O)CN1CCSc2ccccc21,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
VNMJFRKPVMRDOL-UHFFFAOYSA-N,VNMJFRKPVMRDOL,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCC1,geom_drugs,True,batch2,1.0,0.0,0.0,0.5741601586341858
VNNZBORQEXPDPE-UHFFFAOYSA-N,VNNZBORQEXPDPE,CCC(=O)NCCNc1nc2cc(C)c(C)cc2cc1C#N,geom_drugs,True,batch2,1.0,0.0,0.0,0.0
VNPACMJIGFGMCR-UHFFFAOYSA-N,VNPACMJIGFGMCR,CN(C)CCCNC(=S)Nc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch2,0.9929835200309752,0.0748410075902938,0.1351061463356018,0.8638526797294617
VNRPXNRWIBMDHN-UHFFFAOYSA-N,VNRPXNRWIBMDHN,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.6261271238327026
VNTDYMWNBKPEKW-UHFFFAOYSA-N,VNTDYMWNBKPEKW,OC1CCCN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,geom_drugs,True,batch2,1.0,0.0801938325166702,0.0998198166489601,0.5092296004295349
VNUAROAVXUOXEL-LTGZKZEYSA-N,VNUAROAVXUOXEL,CCOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0808755159378051,0.1382260471582412,0.3377370536327362
VNUBMMDEYJDSRW-UHFFFAOYSA-N,VNUBMMDEYJDSRW,CCNc1nc(NCC)nc(Oc2ccc(OCC)nn2)n1,geom_drugs,True,batch2,0.6201061010360718,0.0450255200266838,0.0474374257028102,0.6108816266059875
VNWVBDVRTRNBSU-UHFFFAOYSA-N,VNWVBDVRTRNBSU,COc1ccc(N2CCC(CNC(=O)Nc3ccccc3)C2)cc1,geom_drugs,True,batch2,1.0,4.936876212013885e-05,0.0436756871640682,0.0
VNXNMBLTEPWKJF-UHFFFAOYSA-N,VNXNMBLTEPWKJF,CNS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,geom_drugs,True,batch2,0.7457547783851624,0.0014789655106142,0.0116514777764678,0.4908956289291382
VOAFSVSOPMAPHF-UHFFFAOYSA-O,VOAFSVSOPMAPHF,OCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1,geom_drugs,True,batch2,0.9711086750030518,0.0812970623373985,0.1325827687978744,0.7289242744445801
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VOHNDJJOUBPZPU-UHFFFAOYSA-N,VOHNDJJOUBPZPU,CC(NC(=O)Oc1ccccc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch2,0.7976417541503906,0.0222418960183858,0.0457924343645572,0.0
VOIHNUNUMKRMPP-UHFFFAOYSA-N,VOIHNUNUMKRMPP,Cc1cccc(C)c1NC(=O)CCCN1CC(C)OC(C)C1,geom_drugs,True,batch2,1.0,0.1125974655151367,0.1248701885342598,0.8420315384864807
VOIQFWHGPXADHK-UHFFFAOYSA-N,VOIQFWHGPXADHK,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C,geom_drugs,True,batch2,0.7198113203048706,0.0252781249582767,0.0460820123553276,0.6848539113998413
VOISGZBAZRPECV-UHFFFAOYSA-N,VOISGZBAZRPECV,Cc1ccc(S(=O)(=O)CC2CSc3nc(N)cc(=O)n32)cc1,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.3554422259330749
VOLNJKLUYCOPTH-UHFFFAOYSA-O,VOLNJKLUYCOPTH,Cc1cc(NC(=O)CCN2CC[NH+](CCO)CC2)ccc1Br,geom_drugs,True,batch2,1.0,0.0973891913890838,0.1285126358270645,0.6389378905296326
VOLOMZNLKXDLRU-UHFFFAOYSA-N,VOLOMZNLKXDLRU,O=C(c1ccccc1)N1CC(O)N(c2ccc(Br)cc2)C1=S,geom_drugs,True,batch2,1.0,0.0,0.0,0.4029078483581543
VOLWRDGIMZCJAJ-UHFFFAOYSA-N,VOLWRDGIMZCJAJ,COc1ccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)cc1,geom_drugs,True,batch2,0.8714034557342529,0.0,0.0,0.5773188471794128
VONSKKTWEXGWOD-UHFFFAOYSA-N,VONSKKTWEXGWOD,CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,geom_drugs,True,batch2,0.8535974025726318,0.0238192379474639,0.0640067607164383,0.0
VORNBMQZBNPRBR-UHFFFAOYSA-N,VORNBMQZBNPRBR,COc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)c(OC)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.4647954702377319
VORNMMKTHHDCES-UHFFFAOYSA-N,VORNMMKTHHDCES,CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-],geom_drugs,True,batch2,0.7976417541503906,0.02517656609416,0.0509190559387207,0.0
VOSBUKOWPQFLMM-UHFFFAOYSA-N,VOSBUKOWPQFLMM,CC(C)(C)NC(=O)COc1ccc(CNc2ncn[nH]2)cc1,geom_drugs,True,batch2,0.94516521692276,0.0,0.0,0.2225778847932815
VOSOOOZZVWUZSG-UHFFFAOYSA-N,VOSOOOZZVWUZSG,O=C(c1ccco1)N1CCCC(Nc2ccc3c(c2)OCCO3)C1,geom_drugs,True,batch2,1.0,0.0,0.0,0.1464118957519531
VOSYHOZJDBJOCD-UHFFFAOYSA-O,VOSYHOZJDBJOCD,OC(COc1ccc(Cl)cc1)CN1CC[NH+](c2ccccc2)CC1,geom_drugs,True,batch2,1.0,0.0920838639140129,0.0996513590216636,0.7328870892524719
VOSZCQSSTYCCLM-UHFFFAOYSA-N,VOSZCQSSTYCCLM,CCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.3077510893344879
VOTNDVPENZDXTQ-UHFFFAOYSA-N,VOTNDVPENZDXTQ,COc1ccc(NCC(=O)Nc2ccccc2C#N)cc1Cl,geom_drugs,True,batch2,0.8852009773254395,0.0,0.0,0.3397837579250335
VOVYNYYSTPBOTG-UHFFFAOYSA-O,VOVYNYYSTPBOTG,COCCC[NH2+]CCOCCOc1ccc(C)cc1[N+](=O)[O-],geom_drugs,True,batch2,1.0,0.0627414137125015,0.1043461561203002,0.7311038374900818
VOXDILDMGONGDK-UHFFFAOYSA-N,VOXDILDMGONGDK,OCC(Cc1ccccc1)NCc1ccccc1C(F)(F)F,geom_drugs,True,batch2,1.0,0.0770829617977142,0.077096551656723,0.4609149396419525
VOYDTAYYIPWMPR-VCHYOVAHSA-O,VOYDTAYYIPWMPR,[NH3+]CCCCCC(=O)N/N=C/c1coc2ccccc2c1=O,geom_drugs,True,batch2,0.9889147877693176,0.0006663106614723,0.1548959612846374,0.0
VWPOSFSPZNDTMJ-UCWKZMIHSA-N,VWPOSFSPZNDTMJ,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,geom_drugs,True,batch2,1.0,0.0243349503725767,0.1093598380684852,0.0
VWPOSFSPZNDTMJ-UHFFFAOYSA-N,VWPOSFSPZNDTMJ,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,geom_drugs,True,batch2,1.0,0.0621820762753486,0.1245914995670318,0.3606863617897033
VWPOSFSPZNDTMJ-YUELXQCFSA-N,VWPOSFSPZNDTMJ,CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2,geom_drugs,True,batch2,1.0,0.015775142237544,0.114581361413002,0.0
VWPRTGACFYIKHQ-LJQANCHMSA-N,VWPRTGACFYIKHQ,CC(C)C[C@@H](CC#N)N1CCN(CCc2ccccc2)CCC1=O,geom_drugs,True,batch2,1.0,0.044401079416275,0.0890086442232132,0.0
VWRFFODMCGNFPU-FWILJLHHSA-N,VWRFFODMCGNFPU,N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCOCC1,geom_drugs,True,batch2,0.6201061010360718,0.0,0.0,0.7423045635223389
VWRKADXAGIKCOW-UHFFFAOYSA-N,VWRKADXAGIKCOW,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch2,1.0,0.1207205429673194,0.1220641732215881,0.4694381952285766
VWTGBDHTFWRGOE-UHFFFAOYSA-N,VWTGBDHTFWRGOE,CCSc1nnc(NC(NC(C)=O)(C(F)(F)F)C(F)(F)F)s1,geom_drugs,True,batch2,0.5491969585418701,0.000827100186143,0.0137155847623944,0.2044998407363891
VWVVFKWZQCSTGM-XDJHFCHBSA-N,VWVVFKWZQCSTGM,COc1ccc(C(=O)/C(C#N)=N/Nc2cccc([N+](=O)[O-])c2)cc1,geom_drugs,True,batch2,0.8892095685005188,0.0,0.0,0.1542206406593322
VWWIRGYCRUALOU-UHFFFAOYSA-N,VWWIRGYCRUALOU,CCN(CC)CCCNc1cc(C)nc2cc(-c3cccs3)nn12,geom_drugs,True,batch2,0.6201061010360718,0.0004807212681043,0.1189352050423622,0.2696449160575866
VWXKCNXFPMJERX-UHFFFAOYSA-N,VWXKCNXFPMJERX,O=C(O)CC(C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1,geom_drugs,True,batch2,0.8333140015602112,0.0126366214826703,0.1203806549310684,0.0
VWYDMQYRJUYHGN-UHFFFAOYSA-N,VWYDMQYRJUYHGN,CCOC(=O)CNC(=S)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch2,0.7976417541503906,0.0679359510540962,0.1062487065792083,0.6710714101791382
VWYPUMCAQAMYSF-UHFFFAOYSA-N,VWYPUMCAQAMYSF,CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,geom_drugs,True,batch2,0.9192217588424684,0.0,0.0,0.4705580472946167
VWZKGYZGFLEAQU-WQRHYEAKSA-N,VWZKGYZGFLEAQU,C/C(=N/NC(=S)Nc1ccccc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,0.6460495591163635,0.0,0.0,0.1665525734424591
VXAOCJDHJHXWDW-UHFFFAOYSA-N,VXAOCJDHJHXWDW,N#CCCN(Cc1ccncc1)C(=S)NC1CC2C=CC1C2,geom_drugs,True,batch2,1.0,0.0,0.0,0.8452622890472412
VXAPOVWCJBCZPV-UHFFFAOYSA-N,VXAPOVWCJBCZPV,COC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,1.0,0.0456137210130691,0.0838793516159057,0.3751072287559509
VXBCUHXGLOKWBX-CAOOACKPSA-N,VXBCUHXGLOKWBX,COc1cc(/C=N/NC(=S)Nc2cccnc2)cc(OC)c1O,geom_drugs,True,batch2,0.7935730814933777,0.0,0.0,0.2698335349559784
VXBJAJNAEFZEHR-UHFFFAOYSA-N,VXBJAJNAEFZEHR,COCCN(C(=S)Nc1ccc(C)c(C)c1)C(C)c1ccco1,geom_drugs,True,batch2,0.8973469734191895,0.0,0.0,0.355031669139862
VXDKCNZIIORNFT-UHFFFAOYSA-N,VXDKCNZIIORNFT,O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)c1ccco1,geom_drugs,True,batch2,0.9970521926879884,0.0,0.0,0.3506609797477722
VXFARAZVLZDNEG-UHFFFAOYSA-N,VXFARAZVLZDNEG,CC1=C(C(=O)OC(C)(C)C)C(c2ccco2)C(C#N)=C(N)O1,geom_drugs,True,batch2,0.5422756671905518,0.0251236706972122,0.0474303402006626,0.6687695384025574
VXJTUOYQMSYIBF-UHFFFAOYSA-N,VXJTUOYQMSYIBF,CN1CCC(N(C)C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch2,1.0,0.1405212432146072,0.1405234187841415,0.6357870697975159
VXNMNLMJXRQZEU-UHFFFAOYSA-N,VXNMNLMJXRQZEU,CCCOc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1C,geom_drugs,True,batch2,1.0,0.1397262066602707,0.1402235627174377,0.8047648072242737
VXNOXHOGDBXKJQ-UHFFFAOYSA-N,VXNOXHOGDBXKJQ,COc1ccc(CCC(C)NCc2ccccc2OC)cc1,geom_drugs,True,batch2,1.0,0.0112001094967126,0.1233229041099548,0.0
VXRBQCRMLCIXMW-UHFFFAOYSA-N,VXRBQCRMLCIXMW,CN1CCN(CCCNC(=O)Nc2cccc3ccccc23)CC1,geom_drugs,True,batch2,0.953302562236786,0.0779355689883232,0.0831990242004394,0.0
VXTOGCZJNJSMRA-UHFFFAOYSA-N,VXTOGCZJNJSMRA,CCOc1ccc2[nH]cc(C(=O)N3CCN(CC)CC3)c(=O)c2c1,geom_drugs,True,batch2,1.0,0.0,0.0,0.0359737426042556
VXULPMXECROZSS-LDADJPATSA-N,VXULPMXECROZSS,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1O,geom_drugs,True,batch2,0.7676295638084412,0.0661164745688438,0.0686497613787651,0.7278104424476624
VXWAFRNQNYYUKO-UHFFFAOYSA-O,VXWAFRNQNYYUKO,O=C(CNCc1cccs1)Nc1ccc([NH+]2CCCCCC2)cc1,geom_drugs,True,batch2,1.0,0.0418218597769737,0.1439813375473022,0.3665703237056732
VXXILYYJSZFJDW-UHFFFAOYSA-N,VXXILYYJSZFJDW,Cc1ccc(C(=O)NC(NCc2ccco2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch2,0.8454599976539612,0.0,0.0,0.3549890518188476
VXZAWZFSFJRXBB-UHFFFAOYSA-N,VXZAWZFSFJRXBB,CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,geom_drugs,True,batch2,1.0,0.1306088119745254,0.1389604359865188,0.6660252213478088
VYBHFDANHRMJGZ-UHFFFAOYSA-O,VYBHFDANHRMJGZ,Cc1ccc(C(C)C)c(OCCC[NH2+]Cc2cccnc2)c1,geom_drugs,True,batch2,0.6241747736930847,0.0151421464979648,0.1466816067695617,0.0
VYCRRKSJDFUJPR-UHFFFAOYSA-N,VYCRRKSJDFUJPR,COc1cccc(C=NCCNC(=O)c2nonc2N)c1O,geom_drugs,True,batch2,0.7716982960700989,0.1211216449737548,0.1359505206346511,0.5131997466087341
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AEMGXLDTHKNMOY-UHFFFAOYSA-N,AEMGXLDTHKNMOY,Oc1ccc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.5183636546134949
AETIKCCMQKILKG-UHFFFAOYSA-N,AETIKCCMQKILKG,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)c(C)cc1c32,geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.1582212001085281
AEYPQFYJZZSTFX-UHFFFAOYSA-N,AEYPQFYJZZSTFX,COCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,geom_drugs,True,batch1,0.676061749458313,0.0033686188980937,0.0543625354766845,0.1746432781219482
AFEKTUOMRLPOQB-UHFFFAOYSA-N,AFEKTUOMRLPOQB,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.3475904762744903
AFVMNUGQKKDZQF-UHFFFAOYSA-N,AFVMNUGQKKDZQF,O=C(CN1CCSc2ccccc21)NCCCc1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
AFYAZUJOYKGCKI-UHFFFAOYSA-N,AFYAZUJOYKGCKI,CN1c2ccccc2C(O)=C(C(=S)Nc2ccccc2)S1(=O)=O,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.0
AFYNRNHNFHBFCU-UHFFFAOYSA-O,AFYNRNHNFHBFCU,CCOC(=O)CNC(=O)OC1CC[NH+]2Cc3ccccc3N=C12,geom_drugs,True,batch1,0.7498234510421753,0.0680928751826286,0.0784658566117286,0.4079795479774475
AGDIHAUCBSEHNA-UHFFFAOYSA-N,AGDIHAUCBSEHNA,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(N)c1,geom_drugs,True,batch1,1.0,0.0195142962038517,0.0480862557888031,0.0132984286174178
AGDOASTUAHAFPL-UHFFFAOYSA-N,AGDOASTUAHAFPL,CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.7935730814933777,0.0180400647222995,0.0436034686863422,0.7566359043121338
AGFPMOLONYLWHZ-UHFFFAOYSA-N,AGFPMOLONYLWHZ,Cc1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)no1,geom_drugs,True,batch1,1.0,0.0949834063649177,0.0993803292512893,0.7348138689994812
AGGKTSDUSOKKDG-XNTDXEJSSA-N,AGGKTSDUSOKKDG,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccco2)c1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.8706484436988831
AGJBLWCLQCKRJP-UHFFFAOYSA-O,AGJBLWCLQCKRJP,CC[NH+](CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,0.9711086750030518,0.0528893806040287,0.0711769759654998,0.5632227659225464
AGMKELOWIMGFLD-UHFFFAOYSA-O,AGMKELOWIMGFLD,CC1CC(C)(C)N(C(=O)CN2CC[NH+](C)CC2)c2ccccc21,geom_drugs,True,batch1,0.6022999882698059,0.1331813484430313,0.1332712173461914,0.4546569883823395
AGOBUXGQCMEWBE-UHFFFAOYSA-N,AGOBUXGQCMEWBE,CCN1CCCC1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O,geom_drugs,True,batch1,1.0,0.1091187298297882,0.1362496465444564,0.5057259202003479
AGTCPCCQTKEKEV-UHFFFAOYSA-N,AGTCPCCQTKEKEV,CSc1nc(N2CCN(C)CC2)c2c(c1C#N)CC(C)(C)OC2,geom_drugs,True,batch1,0.8017104268074036,0.0704229772090911,0.135513499379158,0.8433061242103577
AGXMCCATPJQHMY-UHFFFAOYSA-O,AGXMCCATPJQHMY,CCOC(=O)N1CCC(N2CC[NH+](c3ccccc3)CC2)CC1,geom_drugs,True,batch1,1.0,0.002368175657466,0.0673866271972656,0.0
AHESAKCLGLIIOI-UHFFFAOYSA-N,AHESAKCLGLIIOI,Cc1cccc(C2NC(c3cccc(C)c3)C(C)C(=O)C2C)c1,geom_drugs,True,batch1,1.0,0.0344421565532684,0.1172682344913482,0.2676299810409546
AHIICCMXLOFYNH-UHFFFAOYSA-N,AHIICCMXLOFYNH,COCCn1c(N)c(C(=S)NC(=O)c2cccs2)c(=O)[nH]c1=O,geom_drugs,True,batch1,0.7716982960700989,0.0198870953172445,0.0428421869874,0.0642916560173034
AHLQKYJDCPDWIH-UHFFFAOYSA-N,AHLQKYJDCPDWIH,COc1cc(CNC2CCCCCCC2)ccc1OCC(N)=O,geom_drugs,True,batch1,0.9970521926879884,0.0294560305774211,0.1408442258834839,0.0
AHMXJQJRAOUDND-MHWRWJLKSA-N,AHMXJQJRAOUDND,COC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,geom_drugs,True,batch1,1.0,0.0002226736396551,0.0450624302029609,0.3001765012741089
AHNCEMPSZPZZTF-RWGRRXIQSA-N,AHNCEMPSZPZZTF,COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1,geom_drugs,True,batch1,0.8413913249969482,0.0,0.0,0.0
AHRCLBDOMXQPIL-UHFFFAOYSA-N,AHRCLBDOMXQPIL,CCC(C)N(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,1.0,0.0954874604940414,0.0975896641612052,0.4591217637062073
AHZAJUMYTRKYHO-CNHKJKLMSA-N,AHZAJUMYTRKYHO,Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1O,geom_drugs,True,batch1,0.7716982960700989,0.080724149942398,0.1615174859762191,0.0
AICDQXIWWSLIDU-UHFFFAOYSA-O,AICDQXIWWSLIDU,Cc1ccc(SCCN2CC[NH+](Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0048221116885542,0.1384849101305008,0.0
AICNPCABIMNBQK-UHFFFAOYSA-N,AICNPCABIMNBQK,CN(C)CC(O)COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch1,0.9070757627487184,0.0255417469888925,0.0922406092286109,0.4511375725269317
AICRJSOJSMKVPP-UHFFFAOYSA-N,AICRJSOJSMKVPP,COC(=O)c1cccnc1NC(=S)NNC(=O)c1ccccc1,geom_drugs,True,batch1,0.7198113203048706,0.0125542683526873,0.0474879890680313,0.7743734121322632
AIHWUIWUCOOPHK-BQYQJAHWSA-N,AIHWUIWUCOOPHK,O=C(/C=C/c1cccc(Br)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.1106211170554161,0.1362714022397995,0.5639738440513611
AIPXLPATXQGPKB-UHFFFAOYSA-O,AIPXLPATXQGPKB,c1cc2c(cc1C1CCCCC1)c1c3n2CCC[NH2+]C3CCC1,geom_drugs,True,batch1,1.0,0.0004853505233768,0.1491656452417373,0.3975699841976166
AIYNFUFJDLLNBI-LGMDPLHJSA-O,AIYNFUFJDLLNBI,O=C(/C=C1\[NH2+]C2(CCCC2)Cc2ccccc21)N1CCOCC1,geom_drugs,True,batch1,0.7757669687271118,0.0,0.0,0.7527226805686951
AIZFURKCXXCIDT-UHFFFAOYSA-N,AIZFURKCXXCIDT,c1nc(NCCN2CCOCC2)c2c3c(sc2n1)CCCCC3,geom_drugs,True,batch1,0.8276538848876953,0.0478164814412593,0.1257545351982116,0.0
AJCHBOPBFNXIGM-UHFFFAOYSA-N,AJCHBOPBFNXIGM,Cc1ccc(CN2CCN(C3CCOCC3)CC2CCO)cc1,geom_drugs,True,batch1,1.0,0.0045189093798398,0.1124986633658409,0.0
AJLLTHJQJXHYST-UHFFFAOYSA-N,AJLLTHJQJXHYST,CC(=O)c1ccc(NC(=S)NNC(=O)NC2CCCCC2)cc1,geom_drugs,True,batch1,0.6679243445396423,0.020435519516468,0.0415612012147903,0.0
AJMSVPUOSMJZIT-UHFFFAOYSA-N,AJMSVPUOSMJZIT,CCC1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,geom_drugs,True,batch1,1.0,0.0577249154448509,0.1154606118798255,0.2374529093503952
AKAYIMHOINNTSP-UHFFFAOYSA-N,AKAYIMHOINNTSP,OCCC1CN(CCCn2cccn2)CCN1C1CCCCC1,geom_drugs,True,batch1,1.0,0.0597932450473308,0.086221195757389,0.403511494398117
AKFKIPMXHJOUBH-UHFFFAOYSA-N,AKFKIPMXHJOUBH,S=C(NCc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6365048885345459
AKQJFRFSGLFOOG-UHFFFAOYSA-N,AKQJFRFSGLFOOG,Cc1cc(OCC(O)CN2C(C)CCCC2C)ccc1C(C)C,geom_drugs,True,batch1,1.0,0.0636878088116645,0.0786873996257782,0.6876223683357239
AKQRIMAIGHZUEL-UHFFFAOYSA-N,AKQRIMAIGHZUEL,COc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3822144567966461
AKQVGRIQAGGGGC-UHFFFAOYSA-N,AKQVGRIQAGGGGC,Cc1c(O)c(CN2CCCCC2)cc2c3c(c(=O)oc12)CCC3,geom_drugs,True,batch1,1.0,0.0758185312151908,0.0889750719070434,0.5929456353187561
AKVSDAFSURZRKP-UHFFFAOYSA-O,AKVSDAFSURZRKP,CCOC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2Cl)CC1,geom_drugs,True,batch1,0.953302562236786,0.0374419763684272,0.0773427858948707,0.0
AKYMRCQLLXGNQO-UHFFFAOYSA-N,AKYMRCQLLXGNQO,CCNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,geom_drugs,True,batch1,0.4944573938846588,0.0439948067069053,0.0476403646171093,0.3493264317512512
ALAZKHHIMOUNCX-UHFFFAOYSA-N,ALAZKHHIMOUNCX,O=C(NCCCN1CCOCC1)c1cc2ccccc2oc1=O,geom_drugs,True,batch1,1.0,0.0791090801358223,0.0809737294912338,0.6092458963394165
ALCJFAXWTOICIL-CYVLTUHYSA-N,ALCJFAXWTOICIL,CC12CN3CCN(CC(C3)/C1=N/NC(=O)Nc1ccccc1)C2,geom_drugs,True,batch1,1.0,0.0510710142552852,0.0807487964630127,0.9133134484291076
ALESYBZBLIOROR-UHFFFAOYSA-N,ALESYBZBLIOROR,Cc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1,geom_drugs,True,batch1,0.4985260963439941,0.0,0.0,0.3553492426872253
ALFXWENBLFJONZ-UHFFFAOYSA-N,ALFXWENBLFJONZ,O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1,geom_drugs,True,batch1,1.0,0.1230632215738296,0.1234045997262001,0.8168827295303345
ALGFHGCJNGAOGX-UHFFFAOYSA-N,ALGFHGCJNGAOGX,CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,geom_drugs,True,batch1,1.0,0.1003317385911941,0.1339370459318161,0.6808153390884399
ALHSRWGYMUNWBV-UHFFFAOYSA-N,ALHSRWGYMUNWBV,Cc1ccccc1CSCC(=O)NNC(=S)NCC1CCCO1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.3114825189113617
ALIZMWHXZFYRIE-LCYFTJDESA-N,ALIZMWHXZFYRIE,CCOC(=O)COc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1,geom_drugs,True,batch1,1.0,0.0177940279245376,0.04281772300601,0.7684487104415894
ALRJFDJUWBNIHC-UHFFFAOYSA-N,ALRJFDJUWBNIHC,CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn12,geom_drugs,True,batch1,1.0,0.1119487211108207,0.1268081963062286,0.6271730661392212
ALRTXKGJKFTQFE-QGOAFFKASA-N,ALRTXKGJKFTQFE,CN(C)c1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1,geom_drugs,True,batch1,1.0,0.0414244197309017,0.0477577671408653,0.9317561388015748
ALSFOCMVLCRBFL-UHFFFAOYSA-N,ALSFOCMVLCRBFL,Cc1ccc(-n2c(=O)cc(N3CC(C)OC(C)C3)[nH]c2=O)cc1,geom_drugs,True,batch1,0.9929835200309752,0.0149162374436855,0.0435237772762775,0.2476461976766586
ALXORZLHFWUYQC-UHFFFAOYSA-N,ALXORZLHFWUYQC,Cc1ccc(NC2=NCC(=O)N2CCc2ccccc2)cc1C,geom_drugs,True,batch1,1.0,0.0217776000499725,0.0466054938733577,0.0
ALYVOKZTHSTUAG-UHFFFAOYSA-N,ALYVOKZTHSTUAG,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.493853360414505
AMBUNUYQAOENHV-UHFFFAOYSA-N,AMBUNUYQAOENHV,Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0738010630011558,0.1478260606527328,0.0
AMJALWSLNUODKC-VCHYOVAHSA-N,AMJALWSLNUODKC,COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1ccccc1,geom_drugs,True,batch1,0.6679243445396423,0.0007035906310193,0.0470426194369792,0.2278396934270858
AMKVXSZCKVJAGH-UHFFFAOYSA-O,AMKVXSZCKVJAGH,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1,geom_drugs,True,batch1,1.0,0.0749517306685447,0.1343395560979843,0.8045858144760132
AMLPGMMUIOSAKO-ONNFQVAWSA-N,AMLPGMMUIOSAKO,CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0,0.0,0.8589957356452942
AMNZLBKZRWCODD-UHFFFAOYSA-N,AMNZLBKZRWCODD,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1,geom_drugs,True,batch1,1.0,0.1373600959777832,0.1381796300411224,0.4281027913093567
AMOIOCCMKDUCBH-UHFFFAOYSA-N,AMOIOCCMKDUCBH,NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCO,geom_drugs,True,batch1,0.8195165395736694,0.0001824231585487,0.0117963105440139,0.2020171582698822
AMRRQBJPEVEQII-UHFFFAOYSA-N,AMRRQBJPEVEQII,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4565218389034271
ANFJHWXPFQOHQT-UHFFFAOYSA-N,ANFJHWXPFQOHQT,CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N,geom_drugs,True,batch1,0.7076653242111206,0.0,0.0,0.2280076444149017
ANGKOCUUWGHLCE-UHFFFAOYSA-N,Glycopyrronium,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,labeled,True,batch0|batch1,1.0,0.0300342738628387,0.0453233420848846,0.7323448061943054
APXUQHGXSMWLMY-UHFFFAOYSA-N,APXUQHGXSMWLMY,CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(N)=NC1=O,geom_drugs,True,batch1,0.4466391503810882,5.7002856920007616e-05,0.0472480356693267,0.0
AQELBIYNMLQADG-UHFFFAOYSA-N,AQELBIYNMLQADG,Cc1cc(C(=O)NCC(c2ccco2)N(C)C)ccc1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0548659451305866,0.1312138587236404,0.3585160970687866
AQFBSTJKGCSIHY-UHFFFAOYSA-N,AQFBSTJKGCSIHY,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NNc1cccc(F)n1,geom_drugs,True,batch1,0.956530511379242,0.0112123256549239,0.0116337854415178,0.7563844323158264
AQIAIEXIBRNTJJ-UHFFFAOYSA-N,AQIAIEXIBRNTJJ,CC(C)CCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch1,0.9232904314994812,0.0469533577561378,0.0653020069003105,0.8895449042320251
AQIZSTQRYSMBNZ-UHFFFAOYSA-N,AQIZSTQRYSMBNZ,CCCOc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,geom_drugs,True,batch1,1.0,0.0174735337495803,0.0778580233454704,0.3521226942539215
AQKSZPZBPSWIIF-UHFFFAOYSA-N,AQKSZPZBPSWIIF,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.3715173304080963
AQLUVPHWTMOEFF-UHFFFAOYSA-N,AQLUVPHWTMOEFF,COCc1cc(C)nc2sc(C(=O)NC3CCCCC3)c(N)c12,geom_drugs,True,batch1,1.0,0.0,0.0,0.3770731389522552
AQNSATIUKOMMOI-UHFFFAOYSA-N,AQNSATIUKOMMOI,O=C(CSc1ccccc1)N1CCCC(Nc2ccccc2)C1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
AQQWLZDKIOJRRN-UHFFFAOYSA-N,AQQWLZDKIOJRRN,CCN(CC)C(=S)SCC(=O)Nc1nc(=O)c2ccccc2s1,geom_drugs,True,batch1,0.8154478669166565,0.0,0.0,0.0296454299241304
AQWVLDZLMLGJHI-UHFFFAOYSA-N,AQWVLDZLMLGJHI,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl,geom_drugs,True,batch1,0.8413913249969482,0.0,0.0,0.1888011544942855
AQXBOFITIDKLBX-UHFFFAOYSA-N,AQXBOFITIDKLBX,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F,geom_drugs,True,batch1,0.9970521926879884,0.0351008921861648,0.0483648851513862,0.3949480354785919
AQZPIVMASFAHQG-UHFFFAOYSA-N,AQZPIVMASFAHQG,Cc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7071815133094788
ARAIBEBZBOPLMB-UFGQHTETSA-N,ARAIBEBZBOPLMB,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,geom_drugs,True,batch1,0.424764335155487,1.0502201803319622e-05,0.0414669848978519,0.0
ARAIBEBZBOPLMB-UHFFFAOYSA-N,ARAIBEBZBOPLMB,CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)C(O)CO,geom_drugs,True,batch1,0.7457547783851624,0.0401201099157333,0.0401951521635055,0.0
ARCOXMPSRJYGRO-UHFFFAOYSA-N,ARCOXMPSRJYGRO,Oc1cc2c(cc1CN1CCN(c3ncccn3)CC1)OCO2,geom_drugs,True,batch1,0.9751774072647096,0.0292287040501832,0.1102580353617668,0.1912199407815933
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ARPAKTGFQWWJDV-UHFFFAOYSA-N,ARPAKTGFQWWJDV,Nn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3200699687004089
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AXKZGVRHBDPBJK-UHFFFAOYSA-O,AXKZGVRHBDPBJK,O=C(C[NH2+]C1CCCCC1)NCC1(c2ccccc2)CCCC1,geom_drugs,True,batch1,1.0,0.1322975009679794,0.1341857016086578,0.8468860387802124
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AZFMNAPGASLYTP-UHFFFAOYSA-N,AZFMNAPGASLYTP,Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCCC1)CC3,geom_drugs,True,batch1,1.0,0.0554300285875797,0.1181148216128349,0.2112495303153991
AZLBVVFYAYWUKW-UHFFFAOYSA-N,AZLBVVFYAYWUKW,O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(Br)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8023943305015564
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BACOIUYLDPSRCY-UHFFFAOYSA-N,BACOIUYLDPSRCY,CC1Cc2ccccc2N1C(=S)NC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.5759626626968384
BACYTRKVBZRSBO-PXYINDEMSA-N,BACYTRKVBZRSBO,CCOC(=O)CNC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O,geom_drugs,True,batch1,0.8754721879959106,0.021667355671525,0.0442308336496353,0.0
BAFGJGITHRQTCJ-UHFFFAOYSA-N,BAFGJGITHRQTCJ,CC(C(=O)Nc1ccccc1)N(C)CCOc1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.0418431647121906,0.1204931735992431,0.3730269074440002
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BAOWUWHZJVXKHG-MHWRWJLKSA-N,BAOWUWHZJVXKHG,N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,geom_drugs,True,batch1,0.8495286703109741,0.0,0.0,0.0899020731449127
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BAQJEWUWFZYGBK-UHFFFAOYSA-N,BAQJEWUWFZYGBK,CCCN(Cc1ccccc1)C(=S)Nc1ccc(C(C)=O)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.3031304776668548
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BAUPIXFCGFTWJT-UHFFFAOYSA-N,BAUPIXFCGFTWJT,CCOc1ccc(CC(C(=O)NN)C(=O)NN)cc1CN(C)C,geom_drugs,True,batch1,1.0,0.0066215940751135,0.1475940942764282,0.0
BAWVVUMMNCSUAP-UHFFFAOYSA-N,BAWVVUMMNCSUAP,Cc1ccccc1NC(=S)N1CCN(c2ccccc2C)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4728304743766784
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BBLRKWHKAFHADR-VXLYETTFSA-N,BBLRKWHKAFHADR,Oc1ccccc1/C=N/NC(=S)NC1CC2CC1C1C=CCC21,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.4661833941936493
BBNCIGXZCZUBPA-UHFFFAOYSA-N,BBNCIGXZCZUBPA,c1ccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)cc1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.0529272705316543
BBOIQLJMHNAMRL-UHFFFAOYSA-N,BBOIQLJMHNAMRL,NNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,geom_drugs,True,batch1,1.0,0.0205245818942785,0.0462995767593383,0.0
BBQONPVCKKJLCQ-UHFFFAOYSA-N,BBQONPVCKKJLCQ,COc1ccc(/C(N)=N/OC(=O)CSc2ccc(C)cc2)cc1,geom_drugs,True,batch1,0.8932783007621765,0.0403513833880424,0.040391206741333,0.503755509853363
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BFCDFTHTSVTWOG-YLJYHZDGSA-N,BFCDFTHTSVTWOG,CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1,geom_drugs,True,batch1,1.0,0.0035232419613748,0.1186874881386756,0.0
BFJYGXMSARAKIB-UHFFFAOYSA-N,BFJYGXMSARAKIB,COc1ccccc1C(CNc1ncccc1[N+](=O)[O-])N(C)C,geom_drugs,True,batch1,0.9192217588424684,0.0388429053127765,0.0785899385809898,0.0
BFRVAVPCRCHCLF-UHFFFAOYSA-N,BFRVAVPCRCHCLF,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2C)n1,geom_drugs,True,batch1,0.7716982960700989,0.0076225008815526,0.0444814525544643,0.201149433851242
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BHKKJCDYVINSOH-UHFFFAOYSA-N,BHKKJCDYVINSOH,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,geom_drugs,True,batch1,0.9192217588424684,0.0004853287537116,0.0490568131208419,0.0
BHQNXSUOXRLPJR-UHFFFAOYSA-N,BHQNXSUOXRLPJR,N#CCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.6933716535568237
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BIPFOTSXBKEMQW-UHFFFAOYSA-N,BIPFOTSXBKEMQW,Cc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)c(C)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7093340158462524
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BJANFMIYLXRNKQ-UHFFFAOYSA-N,BJANFMIYLXRNKQ,COc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1Br,geom_drugs,True,batch1,1.0,0.1283381283283233,0.1361903399229049,0.7221143245697021
BJBOEQQCZOQOHF-GIJQJNRQSA-N,BJBOEQQCZOQOHF,O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc(F)cc1,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.6928812265396118
BJFBUCURKDCXLK-UHFFFAOYSA-N,BJFBUCURKDCXLK,COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1OC,geom_drugs,True,batch1,0.6201061010360718,0.0,0.0,0.743654191493988
BJFQOTJNLNGRAJ-UHFFFAOYSA-N,BJFQOTJNLNGRAJ,COc1ccc(-c2cc(C#N)nc(N3CCN(C)CC3)n2)cc1,geom_drugs,True,batch1,0.949233889579773,0.03581203520298,0.1361575126647949,0.8595300912857056
BJGFRUXVBYNCNU-POHAHGRESA-N,BJGFRUXVBYNCNU,Cc1no[n+]([O-])c1COc1ccccc1/C=C1\NC(=S)NC1=O,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.5208436846733093
BJKUVAVJXSIUGS-UHFFFAOYSA-N,BJKUVAVJXSIUGS,O=C1CN2C(=Nc3ccc(Br)cc3C2c2ccccc2)CCN1,geom_drugs,True,batch1,0.7968460321426392,0.1079137623310089,0.1493097096681594,0.4609942436218261
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BJNAOUVCLVYZQJ-UHFFFAOYSA-N,BJNAOUVCLVYZQJ,CCOC(=O)c1cc(C#N)c(N2CCNCC2)nc1C(F)(F)F,geom_drugs,True,batch1,0.9711086750030518,0.0776142999529838,0.0811344161629676,0.0
BJSGTLXEBNYDQD-UHFFFAOYSA-N,BJSGTLXEBNYDQD,CC1=C(C#N)C(c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3744533658027649
BKFJPCLHKZOFHB-UHFFFAOYSA-N,BKFJPCLHKZOFHB,O=C1CCCN2N=C(SCC(=O)Nc3cccc(F)c3)SC2=N1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.6137962341308594
BKFXJTHYMOECED-UHFFFAOYSA-N,BKFXJTHYMOECED,Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1N,geom_drugs,True,batch1,0.7935730814933777,0.0214588660746812,0.0480624176561832,0.0
BKIXVSLKBOMXIY-UHFFFAOYSA-N,BKIXVSLKBOMXIY,COc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1,geom_drugs,True,batch1,0.9232904314994812,0.0258300360292196,0.1497482359409332,0.0923514291644096
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BKVLXLHXUFUMFT-UHFFFAOYSA-N,BKVLXLHXUFUMFT,COc1ccc(Br)cc1CNc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
BKYKPTRYDKTTJY-CYBMUJFWSA-N,BKYKPTRYDKTTJY,NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](CC1CCCC1)NS2(=O)=O,geom_drugs,True,batch1,0.8276538848876953,0.0,0.0,0.5151507258415222
BKYKPTRYDKTTJY-UHFFFAOYSA-N,BKYKPTRYDKTTJY,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,geom_drugs,True,batch1,0.8276538848876953,0.0,0.0,0.5151507258415222
BKZFXMZTOBJLJF-UHFFFAOYSA-N,BKZFXMZTOBJLJF,COc1ccc(CC(=O)NNC(=S)Nc2ccc(Br)cc2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.0
BLAVXPKJLAWLBD-UHFFFAOYSA-N,BLAVXPKJLAWLBD,CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5675337314605713
BLBOGNWRCZWBRL-UHFFFAOYSA-N,BLBOGNWRCZWBRL,CCC(C)c1ccc(NC(=S)Nc2ccc(OC)cc2C)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2930402755737304
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BLLGMVCBKXJMCR-VMPITWQZSA-N,BLLGMVCBKXJMCR,CCOC(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,geom_drugs,True,batch1,1.0,0.0030739794019609,0.0832414552569389,0.0
BLLNIJUHFJNXEE-UHFFFAOYSA-N,BLLNIJUHFJNXEE,COC(=O)c1cccc(NC(=S)Nc2cc(Cl)ccc2OC)c1,geom_drugs,True,batch1,0.8454599976539612,0.0261540655046701,0.046679887920618,0.328574538230896
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BMBTYUUTHGWALI-UHFFFAOYSA-N,BMBTYUUTHGWALI,CCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1,geom_drugs,True,batch1,0.9192217588424684,0.0689612254500389,0.0689615905284881,0.487270325422287
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BMRRGVTXPDSLRJ-UHFFFAOYSA-N,BMRRGVTXPDSLRJ,CCOC(=O)c1ccc(N2Cc3cc(C)c(C)cc3C2)cc1O,geom_drugs,True,batch1,1.0,0.0001673261867836,0.0470442697405815,0.6269106864929199
BMWAMIWHGALSRH-UHFFFAOYSA-N,BMWAMIWHGALSRH,S=C(NCCc1ccccc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,1.0,0.098683625459671,0.1228696480393409,0.7613351941108704
BMWJYAWLINOLDK-UHFFFAOYSA-N,BMWJYAWLINOLDK,CCOc1ccc(N2C(=O)CC(NCC3CCCO3)C2=O)cc1,geom_drugs,True,batch1,1.0,0.0523835197091102,0.1427804678678512,0.0
BNELVQHKBPUXEC-UHFFFAOYSA-N,BNELVQHKBPUXEC,COc1ccc(C(=O)O/N=C(\N)c2cccc(C)c2)cc1OC,geom_drugs,True,batch1,0.7716982960700989,0.0040948269888758,0.0460149347782135,0.4294471740722656
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BNHPNDNRTGMTCY-UHFFFAOYSA-N,BNHPNDNRTGMTCY,CC1=C(C(=O)N2CCOCC2)C(c2ccc(C)cc2)NC(=S)N1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.3692050278186798
BNLMZNHYUQVKBY-FSDCSDTHSA-N,BNLMZNHYUQVKBY,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(OC)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0170225016772747,0.0715562999248504,0.1330353766679763
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BNSMXFMCHJCBAR-UHFFFAOYSA-N,BNSMXFMCHJCBAR,COc1ccc(C2SCCN2C(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,0.7076653242111206,0.0,0.0,0.7079983353614807
BNTVFKMIWKZCKS-DJNXLDHESA-N,BNTVFKMIWKZCKS,CC(CCN1C(Nc2ccccc2)=NC[C@@H]1C)c1ccccc1,geom_drugs,True,batch1,0.8454599976539612,0.0375733152031898,0.0446828976273536,0.3249763250350952
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BNWOUCWZOKRMAR-UHFFFAOYSA-N,BNWOUCWZOKRMAR,COc1ccc(OC)c(NC(=S)N2c3ccccc3CC2C)c1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.3825762271881103
BOHSPWUWSQSWKF-CPNJWEJPSA-N,BOHSPWUWSQSWKF,Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCN(C)CC2)cc1,geom_drugs,True,batch1,0.753892183303833,0.139508381485939,0.1464025825262069,0.8223947286605835
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BOKHTMWGRNIIOY-UHFFFAOYSA-N,BOKHTMWGRNIIOY,CCCCc1nnc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)s1,geom_drugs,True,batch1,0.7498234510421753,0.0,0.0,0.7875531315803528
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BOWQYJCKCDMKMD-UHFFFAOYSA-O,BOWQYJCKCDMKMD,COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccco3)CC2)cc1,geom_drugs,True,batch1,1.0,0.1281832158565521,0.1300921738147735,0.5900260806083679
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BOXSLRBGWLCOMK-UHFFFAOYSA-N,BOXSLRBGWLCOMK,O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1cccs1,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.0
BOYYZPFWQQQUAH-UHFFFAOYSA-N,BOYYZPFWQQQUAH,COc1cc(Br)cc(CN2CCN(c3ncccn3)CC2)c1O,geom_drugs,True,batch1,1.0,0.0331487692892551,0.0991769507527351,0.2997700870037079
BPDHCRHIJFWTLZ-UHFFFAOYSA-N,BPDHCRHIJFWTLZ,CN(CCO)c1cc(N2CCCCC2)c2nonc2c1[N+](=O)[O-],geom_drugs,True,batch1,0.8754721879959106,0.0117858247831463,0.0535369776189327,0.6430304646492004
BPIBHUDJOKNCCN-CMDGGOBGSA-N,BPIBHUDJOKNCCN,Cc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2)c1C,geom_drugs,True,batch1,1.0,0.0793610513210296,0.0848841294646263,0.6773561239242554
BPINKHIQLIKIHI-UHFFFAOYSA-N,BPINKHIQLIKIHI,CN(C)S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.8276538848876953,1.9251199773862027e-05,0.0114173684269189,0.1165462881326675
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BPUFTADDLPNWKF-UHFFFAOYSA-N,BPUFTADDLPNWKF,COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.8413913249969482,0.0466081537306308,0.0494158081710338,0.3004215955734253
BPUKGOGZLOIVQU-UHFFFAOYSA-N,BPUKGOGZLOIVQU,O=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,0.9232904314994812,0.0984046459197998,0.1245962902903556,0.4911227226257324
BPVDFJMEFUTYIS-UHFFFAOYSA-N,BPVDFJMEFUTYIS,CC(C)CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,geom_drugs,True,batch1,1.0,0.0848811715841293,0.103669136762619,0.3761706054210663
BPVGEBNNIMNPCP-UHFFFAOYSA-N,BPVGEBNNIMNPCP,COc1cc(C)c(NC(=S)Nc2cccc(Cl)c2C)cc1OC,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.7381411790847778
BQDQCUMFHPQCKL-UHFFFAOYSA-O,BQDQCUMFHPQCKL,COc1cc(C[NH2+]Cc2ccc(OC)cc2OC)cc(OC)c1,geom_drugs,True,batch1,1.0,0.0611247383058071,0.1432043313980102,0.2354272007942199
BQHWRMZMAZQGRY-UHFFFAOYSA-N,BQHWRMZMAZQGRY,Cc1ccc(C)c(NC(=S)N(CCc2ccncc2)C(C)C)c1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.2684467434883117
BQHWWVGVCNKUTC-UHFFFAOYSA-N,BQHWWVGVCNKUTC,COc1ccccc1CC(=O)Nc1ccccc1N1CCCC1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.4407626688480377
BQIKOYMNHSZVAB-UHFFFAOYSA-O,BQIKOYMNHSZVAB,COc1ccc(NC(=O)C2CCCCN2[NH3+])cc1OCC(C)C,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
BQODYDMJEHLGFO-UHFFFAOYSA-N,BQODYDMJEHLGFO,CC1Cc2ccccc2N1Cc1cccc(S(=O)(=O)N(C)C)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
BQPMLHXCURMBEC-UHFFFAOYSA-N,BQPMLHXCURMBEC,CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)c(Br)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1840015202760696
BQQIGHILYUCELW-UHFFFAOYSA-O,BQQIGHILYUCELW,OC(C[NH2+]C1CCCCCC1)COc1cccc2ccccc12,geom_drugs,True,batch1,1.0,0.1034588366746902,0.121363528072834,0.7699804902076721
BQQVQGSPSBRNHQ-UHFFFAOYSA-N,BQQVQGSPSBRNHQ,Cc1cc(C)c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3021604418754577
BQQXRPSVROFRFL-UHFFFAOYSA-N,BQQXRPSVROFRFL,CC(C)(C)NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,geom_drugs,True,batch1,1.0,0.0134674543514847,0.0270146429538726,0.0
BQSGICOXFBGJOU-UHFFFAOYSA-N,BQSGICOXFBGJOU,Cn1c(N)c(S(=O)(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.8932783007621765,0.0070562842302024,0.0428522042930126,0.3889104723930359
BRBIMHZJACCYKO-UHFFFAOYSA-N,BRBIMHZJACCYKO,CC(C)C(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,0.8495286703109741,0.0,0.0,0.0
BRDLQJYNKASWSW-UHFFFAOYSA-N,BRDLQJYNKASWSW,COc1cc(C)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1OC,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
BRGATQCNARJECB-UHFFFAOYSA-N,BRGATQCNARJECB,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.4303107857704162
BRHIFUVFSAURMI-UHFFFAOYSA-N,BRHIFUVFSAURMI,COc1ccc(OC)c(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8947727084159851
BRHXWARPMRFBJU-UHFFFAOYSA-N,BRHXWARPMRFBJU,CCOC(=O)Cc1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,0.6979365348815918,0.019961716607213,0.0444412715733051,0.0
BRHYTVZBLSDETP-UHFFFAOYSA-N,BRHYTVZBLSDETP,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1C,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.0
BRKKAZISMROISM-UHFFFAOYSA-N,BRKKAZISMROISM,CCOc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1,geom_drugs,True,batch1,1.0,0.005772465839982,0.1088850498199462,0.1404141187667846
BRLGVXWTAMMWJC-UHFFFAOYSA-N,BRLGVXWTAMMWJC,CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N,geom_drugs,True,batch1,0.7445386648178101,0.0,0.0,0.4286644160747528
BROCCQDLPSLDDS-UHFFFAOYSA-N,BROCCQDLPSLDDS,COc1ccccc1NC(=O)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,0.8495286703109741,0.0,0.0,0.1111296936869621
BRQJUXMVCVVPRO-UHFFFAOYSA-N,BRQJUXMVCVVPRO,Nc1nc(N2C(=O)C3CC=CCC3C2=O)nn1-c1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6180434823036194
BRSPYIHZWZIYSG-UHFFFAOYSA-N,BRSPYIHZWZIYSG,CSc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1,geom_drugs,True,batch1,1.0,0.0426195040345191,0.1183205544948577,0.0
BRXOMQLEIQLFKD-UHFFFAOYSA-O,BRXOMQLEIQLFKD,O=C(CC[NH+]1CCc2ccccc2C1)Nc1ccc(F)c(F)c1,geom_drugs,True,batch1,1.0,0.0466353632509708,0.1238569170236587,0.0
BRZIDKLOZYHDKC-UHFFFAOYSA-O,BRZIDKLOZYHDKC,C=CCOc1ccccc1CNCCNC(=O)c1nonc1[NH3+],geom_drugs,True,batch1,0.5463443398475647,0.1216478943824768,0.1380145698785781,0.3906722664833069
BSGUKJXIDANLKV-UHFFFAOYSA-N,BSGUKJXIDANLKV,CCC(CC)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,1.0,0.0310293696820735,0.1387092322111129,0.0
BSIIBCCVRXMNQU-UHFFFAOYSA-N,BSIIBCCVRXMNQU,C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.387757807970047
BSJRIUHGJJTIDR-UHFFFAOYSA-N,BSJRIUHGJJTIDR,CCOC(=O)C1CCN(Cc2ccc(OC)c(C)c2OC)CC1,geom_drugs,True,batch1,1.0,0.0382843650877475,0.0837146118283271,0.0
BSVXFVLEQLBCOS-UHFFFAOYSA-N,BSVXFVLEQLBCOS,CSc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1,geom_drugs,True,batch1,1.0,0.0161965023726224,0.12086883187294,0.0
BSXMLBILZPHVRA-UHFFFAOYSA-N,BSXMLBILZPHVRA,CCNc1nc(NCC)nc(SCCOc2ccc(C)cc2)n1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.6344337463378906
BTAPFTLAHVLGGY-UHFFFAOYSA-N,BTAPFTLAHVLGGY,S=C(Nc1ccc(Nc2ccccc2)cc1)NN1CCOCC1,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.6326572895050049
BTBRZJFUMOMSJB-UHFFFAOYSA-N,BTBRZJFUMOMSJB,O=C(c1ccccc1)N1CCN(C(=S)NCc2ccco2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0150978825986385
BTDZVPBMYJXIMX-CMDGGOBGSA-N,BTDZVPBMYJXIMX,O=C(/C=C/c1ccccc1F)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0141925550997257,0.13803730905056,0.0
BTGUMAPVHDLGFQ-UHFFFAOYSA-N,BTGUMAPVHDLGFQ,CCOCCSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.5373486280441284
BTKOMUIOSUYDMM-UHFFFAOYSA-N,BTKOMUIOSUYDMM,COc1ccc(NC(=O)CN(C)C2CCCCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,1.0,0.0762516856193542,0.0913754105567932,0.5296398401260376
BTPSLXJQDOLCBW-UHFFFAOYSA-N,BTPSLXJQDOLCBW,CN1CCc2nc(NC(=O)c3cccc(OC(F)F)c3)sc2C1,geom_drugs,True,batch1,0.94516521692276,0.0162127204239368,0.0631647258996963,0.9822266101837158
BTYKHUQNQOBOOW-SDNWHVSQSA-N,BTYKHUQNQOBOOW,Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCc2ccccc2C1=O,geom_drugs,True,batch1,1.0,0.131222054362297,0.1730132400989532,0.5221980810165405
BUMCEDWEXBDAKG-UHFFFAOYSA-N,BUMCEDWEXBDAKG,O=C(CSc1ccccn1)N1CCCC(Nc2ccccc2)C1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.2231297343969345
BUNKYNWXSINAHP-UHFFFAOYSA-N,BUNKYNWXSINAHP,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,geom_drugs,True,batch1,1.0,0.0135775851085782,0.1466507315635681,0.6951718330383301
BUPLCZQLCNQREZ-UHFFFAOYSA-N,BUPLCZQLCNQREZ,Cc1ccc(C2=NCN(c3ccc(C(=O)O)cc3)C(=S)N2)cc1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0
BUQFNYKKLNHFCN-UHFFFAOYSA-N,BUQFNYKKLNHFCN,CC(C)c1cccc(C(C)C)c1NC(=S)Nc1cccc(Cl)c1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.2428761273622512
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CFJUKTAXDKLUGS-UHFFFAOYSA-N,CFJUKTAXDKLUGS,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,0.918005645275116,0.0,0.0,0.3572547137737274
CFPLMZITFMFDJE-UHFFFAOYSA-O,CFPLMZITFMFDJE,CN(C)CCCNCC(=O)Nc1ccccc1[NH+]1CCOCC1,geom_drugs,True,batch1,0.8795408606529236,0.1133306846022605,0.1373199671506881,0.2958632707595825
CFSIUCUAKXALAO-UHFFFAOYSA-N,CFSIUCUAKXALAO,CC(=O)c1cccc(NCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6593047380447388
CFWJZVAHHGUKAG-UHFFFAOYSA-N,CFWJZVAHHGUKAG,FC(F)(F)c1cccc(N2CCN(C3CC4CCC3C4)CC2)c1,geom_drugs,True,batch1,1.0,0.0436833500862121,0.053975336253643,0.3941141068935394
CGOZCMXITNVFLP-QGMBQPNBSA-N,CGOZCMXITNVFLP,CCn1nc(C)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1C,geom_drugs,True,batch1,0.9014156460762024,0.0,0.0,0.0
CGSLTAGOJJOHEL-UHFFFAOYSA-N,CGSLTAGOJJOHEL,CC1(C)Cc2c(sc3nc(C4CCCCC4)n(N)c(=O)c23)CO1,geom_drugs,True,batch1,0.8495286703109741,0.0,0.0,0.2948929369449615
CGVSPDWEJQUZLL-DHZHZOJOSA-N,CGVSPDWEJQUZLL,O=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,geom_drugs,True,batch1,0.8495286703109741,0.0,0.0,0.0
CGXNQBDBMGEIDY-UHFFFAOYSA-O,CGXNQBDBMGEIDY,Cc1ccc(NC(=O)Cn2ccsc2=N)cc1S(=O)(=O)[NH+](C)C,geom_drugs,True,batch1,0.6460495591163635,0.0573437176644802,0.1308592557907104,0.68160080909729
CHQDZNDCTFEWOO-UHFFFAOYSA-O,CHQDZNDCTFEWOO,CCCCC(CC)CNCc1cccn1CC[NH+]1CCOCC1,geom_drugs,True,batch1,1.0,0.0407132469117641,0.1239738836884498,0.0
CHTUSBDRUNKNTI-UHFFFAOYSA-N,CHTUSBDRUNKNTI,COc1cc(CNC(C)(C)C)ccc1OCC(=O)NC(C)(C)C,geom_drugs,True,batch1,1.0,0.1304426044225692,0.130608931183815,0.8219462037086487
CHWGXLXOPNVABR-VXLYETTFSA-N,CHWGXLXOPNVABR,Cc1ccc(NCC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.0
CHYQYPHRCKYDQR-UHFFFAOYSA-N,CHYQYPHRCKYDQR,Cc1ccc(C)c(N2CCN(C(=O)c3ccccc3Br)CC2)c1,geom_drugs,True,batch1,1.0,0.0738629400730133,0.082839548587799,0.581664502620697
CIMNDLLQVWHXSU-UHFFFAOYSA-N,CIMNDLLQVWHXSU,CC(C(=O)NCC1(c2ccccc2)CCCC1)N1CCOCC1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.0892046764492988
CIPVTEGHZRBICN-UHFFFAOYSA-N,CIPVTEGHZRBICN,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1,geom_drugs,True,batch1,1.0,0.0942520871758461,0.1436902582645416,0.8201500773429871
CITVXSWWYXTXKD-UHFFFAOYSA-N,CITVXSWWYXTXKD,COCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch1,0.8795408606529236,0.0,0.0,0.4110758006572723
CIVLJWDUSPNRGV-UHFFFAOYSA-N,CIVLJWDUSPNRGV,COCc1[nH]nc2c1C(c1ccc(F)cc1F)C(C#N)=C(N)O2,geom_drugs,True,batch1,0.5710717439651489,0.0,0.0,0.5432007908821106
CIXIINDCSKWITB-UHFFFAOYSA-N,CIXIINDCSKWITB,CCOc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,0.4466391503810882,0.0,0.0,0.0
CKXPWDOVHHPOIX-UHFFFAOYSA-N,CKXPWDOVHHPOIX,COC(=O)C1C(O)=C(C=Nc2ccc(N)cc2)C(=O)CC1(C)C,geom_drugs,True,batch1,0.6460495591163635,2.280385388075956e-06,0.0479569509625434,0.0
CLSKJAJBVOXOLW-UHFFFAOYSA-O,CLSKJAJBVOXOLW,CCOc1ccc([NH2+]C2=NCCC(=O)N2Cc2cccs2)cc1,geom_drugs,True,batch1,0.9711086750030518,0.0363899283111095,0.0457589514553546,0.4041191041469574
CMFYJOVOYDSPRK-UHFFFAOYSA-N,CMFYJOVOYDSPRK,C=CCNC(=S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0081639429554343,0.0094700269401073,0.7015625834465027
CMGWTZKWWMXQFC-UHFFFAOYSA-N,CMGWTZKWWMXQFC,CC(=O)N1CCN(CC(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch1,0.8973469734191895,0.0263624899089336,0.1173952519893646,0.3317509293556213
CMLGBHJXFXARAD-UHFFFAOYSA-N,CMLGBHJXFXARAD,S=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6313731074333191
CMPNHXSJNNSVFD-UHFFFAOYSA-N,CMPNHXSJNNSVFD,CC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.1372803151607513,0.1409550458192825,0.8329586982727051
CNAPXSVYNCJBGH-UHFFFAOYSA-N,CNAPXSVYNCJBGH,Oc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.07382532954216,0.1020442768931388,0.4959980845451355
CNBHUUBGDWLOSK-UHFFFAOYSA-N,CNBHUUBGDWLOSK,CN(C)c1cccc(C(=O)NNC(=O)CSc2ccccc2)c1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.089931808412075
CNCJLNINHHPJGZ-UHFFFAOYSA-O,CNCJLNINHHPJGZ,COc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1,geom_drugs,True,batch1,1.0,0.0857066661119461,0.1346304267644882,0.4468501210212707
CNFHGQXRVXBRRD-UHFFFAOYSA-N,CNFHGQXRVXBRRD,O=C(CCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.105103962123394,0.1249724552035331,0.4468460083007812
CNGJXPZMLJLNFT-UHFFFAOYSA-N,CNGJXPZMLJLNFT,Cc1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.3900313973426819
CNHAVYWPOCSGHE-UHFFFAOYSA-N,CNHAVYWPOCSGHE,Oc1cc2c(cc1C(c1ccc(Br)cc1)N1CCCC1)OCO2,geom_drugs,True,batch1,0.7198113203048706,0.0238259900361299,0.1034575775265693,0.3330786824226379
CNHCYNQQISUDDG-UHFFFAOYSA-N,CNHCYNQQISUDDG,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0359577499330043,0.094697929918766,0.0
CNRUAEGURARVSI-UHFFFAOYSA-N,CNRUAEGURARVSI,CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(N)s2)nc1C,geom_drugs,True,batch1,0.7716982960700989,0.0230056419968605,0.0460312329232692,0.0
CNVVPDMPSZLZSK-UHFFFAOYSA-N,CNVVPDMPSZLZSK,CC(Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O,geom_drugs,True,batch1,0.6419808864593506,0.0,0.0,0.5501975417137146
CNVYIWOLMJXYLZ-UHFFFAOYSA-N,CNVYIWOLMJXYLZ,O=C(c1ccc(F)cc1)C(Cc1ccccc1)N1CCCCC1,geom_drugs,True,batch1,1.0,0.0077459146268665,0.0943619534373283,0.2269785702228546
CNXYPSNKHAGEBP-UHFFFAOYSA-N,CNXYPSNKHAGEBP,N#Cc1nc(Cc2ccccc2)oc1N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.7154766917228699
COCAZRZVVAWYJH-UHFFFAOYSA-N,COCAZRZVVAWYJH,CCOC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1,geom_drugs,True,batch1,0.6938678622245789,0.0452234931290149,0.0468397885560989,0.5962678790092468
COCOHJKFBVQVSD-UHFFFAOYSA-N,COCOHJKFBVQVSD,COCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,geom_drugs,True,batch1,1.0,0.1244682446122169,0.1286392509937286,0.8977474570274353
COGMDTIVRUSFHE-UHFFFAOYSA-N,COGMDTIVRUSFHE,Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1,geom_drugs,True,batch1,1.0,0.1182376965880394,0.1182488575577735,0.780808687210083
COSYMTAJOPRRCT-UHFFFAOYSA-N,COSYMTAJOPRRCT,O=C(Cc1nc(-c2ccc(Br)s2)cs1)NCCN1CCOCC1,geom_drugs,True,batch1,0.8454599976539612,0.1383709907531738,0.1384528279304504,0.681879997253418
COYSPHMSCNNHFZ-HEHNFIMWSA-N,COYSPHMSCNNHFZ,O=C(CNc1ccc(F)cc1)N/N=C1\CCCc2ccccc21,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.5930300951004028
CPBCPQBBMVIKGD-UHFFFAOYSA-O,CPBCPQBBMVIKGD,COc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccco2)CC1,geom_drugs,True,batch1,0.949233889579773,0.081247828900814,0.0991328284144401,0.4887844622135162
CPBWOESEAOCFJW-UHFFFAOYSA-N,CPBWOESEAOCFJW,Cc1ccc(NC(=S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
CPCLPXGSRWIPTQ-UHFFFAOYSA-N,CPCLPXGSRWIPTQ,CN1C(=O)CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C1=O,geom_drugs,True,batch1,1.0,0.0976276993751525,0.1220207065343856,0.7921351790428162
CPEYAEZIAGCWLA-UHFFFAOYSA-N,CPEYAEZIAGCWLA,Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1n[nH]c(N)n1,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.4676873683929443
CPGFYXCUVMTLJF-UHFFFAOYSA-N,CPGFYXCUVMTLJF,CC(C)CCC(CCNCc1ccccn1)c1ccc(Cl)cc1,geom_drugs,True,batch1,0.7238799929618835,0.1225052773952484,0.1309511065483093,0.4603493809700012
CPGGDWIBCBJPIR-UHFFFAOYSA-N,CPGGDWIBCBJPIR,Oc1c(Br)cc(Cl)cc1C=Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5505567193031311
CPGPLJIERWMVQS-UHFFFAOYSA-N,CPGPLJIERWMVQS,O=C(Nc1ccc2c(c1)OCCO2)C(=S)NCc1ccccc1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0
CPGZAZCKLLWLCI-UHFFFAOYSA-N,CPGZAZCKLLWLCI,CN(Cc1ccccc1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
CPJGFGMRWWUAHN-UHFFFAOYSA-N,CPJGFGMRWWUAHN,CCN(CC)c1ccc(NC(=O)CSc2nnc(N)s2)cc1C,geom_drugs,True,batch1,1.0,0.0944119989871978,0.1014607995748519,0.8265143632888794
CPNQLPZARQZJHN-UHFFFAOYSA-N,CPNQLPZARQZJHN,CC(=NCCCNC1CCCCC1)C1=C(O)CC(C)(C)CC1=O,geom_drugs,True,batch1,1.0,0.0146952411159873,0.107296235859394,0.2382262647151947
CPROFIVPCOQXAJ-UHFFFAOYSA-N,CPROFIVPCOQXAJ,O=C1COc2ccc(-c3csc(NCC4CCCO4)n3)cc2N1,geom_drugs,True,batch1,0.8413913249969482,0.0,0.0,0.5951038599014282
CPVJPTNMFPEOTM-LDADJPATSA-N,CPVJPTNMFPEOTM,CC(=O)CNc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.2359996289014816
CPWYFOFHEHWXJS-UHFFFAOYSA-N,CPWYFOFHEHWXJS,CC(C)CC(=O)Nc1ccc(C(=O)CN2CCC(C)CC2)cc1,geom_drugs,True,batch1,0.94516521692276,0.0237244088202714,0.1295483410358429,0.3356328308582306
CPZDOUZIIVENRN-UHFFFAOYSA-N,CPZDOUZIIVENRN,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1ccco1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.2179533392190933
CQHSIADWOWIOFV-UHFFFAOYSA-N,CQHSIADWOWIOFV,NC(=O)SC/C(=N\S(=O)(=O)c1ccccc1)Nc1ccccc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.0
CQKNDDUHIBUGOT-UHFFFAOYSA-O,CQKNDDUHIBUGOT,[NH3+]CCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,geom_drugs,True,batch1,0.9014156460762024,0.0649103447794914,0.1558203846216201,0.300723671913147
CRBHSIPIXSOHGB-UHFFFAOYSA-N,CRBHSIPIXSOHGB,O=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0457499288022518
CRIYKDKJUXDZHU-UHFFFAOYSA-N,CRIYKDKJUXDZHU,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)no1,geom_drugs,True,batch1,1.0,0.0700196027755737,0.1400880068540573,0.238300934433937
CRMZIAJNEPXBMS-UHFFFAOYSA-N,CRMZIAJNEPXBMS,CN(Cc1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1,geom_drugs,True,batch1,1.0,0.0392354689538478,0.1217017248272895,0.0
CRRAPHVQWSGGJX-UHFFFAOYSA-O,CRRAPHVQWSGGJX,COc1ccc(CC[NH+](C)CC(O)c2ccccc2)cc1OC,geom_drugs,True,batch1,1.0,0.0146799385547637,0.1107793152332305,0.1882787048816681
CRUPVPRWOSLDLJ-UHFFFAOYSA-O,CRUPVPRWOSLDLJ,CC[NH+](CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1,geom_drugs,True,batch1,1.0,0.0002029159950325,0.0477303564548492,0.2053509354591369
CRVYHGZIGYYFAB-UHFFFAOYSA-N,CRVYHGZIGYYFAB,O=C(Nc1ccc(N2CCOCC2)cc1)c1c(F)cccc1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.2326093018054962
CSBIIVPTPGDRIX-UHFFFAOYSA-N,CSBIIVPTPGDRIX,CCOC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,geom_drugs,True,batch1,0.7716982960700989,0.0158364363014698,0.0446527488529682,0.2608339488506317
CSECEVUEOJVQDB-UHFFFAOYSA-N,CSECEVUEOJVQDB,Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O,geom_drugs,True,batch1,0.9929835200309752,0.0851354971528053,0.0853030756115913,0.4933182895183563
CSJCIXFJSDWFOE-UHFFFAOYSA-O,CSJCIXFJSDWFOE,O=C(C1CCC[NH+](Cc2ccc3c(c2)OCO3)C1)N1CCCC1,geom_drugs,True,batch1,1.0,0.1328494399785995,0.1348415613174438,0.5089277625083923
CSNJKUTTWAHCGO-UHFFFAOYSA-N,CSNJKUTTWAHCGO,CN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,geom_drugs,True,batch1,1.0,0.0355182774364948,0.1313708573579788,0.2235538810491562
CSQHGOGLOXFPGS-UHFFFAOYSA-N,CSQHGOGLOXFPGS,O=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1,geom_drugs,True,batch1,0.6979365348815918,0.0,0.0,0.5079584717750549
CSUSGCVWHUAESF-UHFFFAOYSA-N,CSUSGCVWHUAESF,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1C=CCCC1,geom_drugs,True,batch1,0.6201061010360718,0.0,0.0,0.4457472860813141
CSWLFIJPJFGIRD-UHFFFAOYSA-N,CSWLFIJPJFGIRD,Cc1ccc(C)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2736915647983551
CSYBDDFLTDVNIO-UHFFFAOYSA-N,CSYBDDFLTDVNIO,O=S(=O)(NCCCN1CCOCC1)c1ccc2ccccc2c1,geom_drugs,True,batch1,0.9711086750030518,0.035583272576332,0.1362565457820892,0.1546648144721985
CSYZIXIRNFIWDE-UHFFFAOYSA-N,CSYZIXIRNFIWDE,CCCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.1221958100795745
CTDAMYBGFYWPMQ-UHFFFAOYSA-O,CTDAMYBGFYWPMQ,O=C(Cc1ccccc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1,geom_drugs,True,batch1,1.0,0.1388350278139114,0.1388800591230392,0.6719327569007874
CTJBFHNDPIQRLQ-CGOBSMCZSA-N,CTJBFHNDPIQRLQ,CN(/N=C/c1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch1,1.0,0.0008264005882665,0.0112804183736443,0.1838211417198181
CTKUFPDTRNVLJM-UHFFFAOYSA-O,CTKUFPDTRNVLJM,Cc1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)s1,geom_drugs,True,batch1,1.0,0.0232389997690916,0.1411578506231308,0.0
CTMJIQLLEOPCDP-UHFFFAOYSA-N,CTMJIQLLEOPCDP,O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccco1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
CTQFAGNULPMKDP-UHFFFAOYSA-N,CTQFAGNULPMKDP,COc1ccc(OC)c(NC(=O)CCN2CC(C)OC(C)C2)c1,geom_drugs,True,batch1,1.0,0.1271650493144989,0.1276796907186508,0.922219455242157
CUCQKUSJTKXSDZ-UHFFFAOYSA-N,CUCQKUSJTKXSDZ,COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7294203639030457
CUSGYJURRXJIQX-UHFFFAOYSA-N,CUSGYJURRXJIQX,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1,geom_drugs,True,batch1,0.927359104156494,0.020238297060132,0.0460123196244239,0.0
CVHGCWVMTZWGAY-UHFFFAOYSA-N,CVHGCWVMTZWGAY,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,geom_drugs,True,batch1,1.0,0.0590539462864398,0.1216675266623497,0.3723469376564026
CVNUMLMIVJNQST-UHFFFAOYSA-N,CVNUMLMIVJNQST,COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1,geom_drugs,True,batch1,0.949233889579773,0.006215610075742,0.1311522275209427,0.0
CVWIZYDBBSYGBZ-UHFFFAOYSA-N,CVWIZYDBBSYGBZ,CCN1CCN(C(=O)NC(c2ccc(C)c(F)c2)C(Cl)Cl)CC1,geom_drugs,True,batch1,1.0,0.0365422181785106,0.077086754143238,0.0
CVZFFZHFVQCDHQ-UHFFFAOYSA-N,CVZFFZHFVQCDHQ,Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1,geom_drugs,True,batch1,1.0,0.0514124035835266,0.1309549957513809,0.0
CWBXKEJDCLRRRL-UHFFFAOYSA-N,CWBXKEJDCLRRRL,COc1ccc2oc(C(=O)NN3C(C)CCCC3C)c(C)c2c1,geom_drugs,True,batch1,1.0,0.0146872643381357,0.0457116514444351,0.3204364776611328
CWDDEMWBUZJHNM-UHFFFAOYSA-N,CWDDEMWBUZJHNM,COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(=O)[nH]1,geom_drugs,True,batch1,0.520400881767273,3.2994168577715755e-05,0.043976716697216,0.0
CWEHNGYOJBQWCR-UHFFFAOYSA-N,CWEHNGYOJBQWCR,Cc1ccc(S(=O)(=O)NC2=NCN(C3CCCCC3)CN2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.3803021013736725
CWLJSHKCQKBYCI-UHFFFAOYSA-O,CWLJSHKCQKBYCI,COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCC#N,geom_drugs,True,batch1,1.0,0.0377557799220085,0.1190846860408783,0.2893781960010528
CWMIMOPIOOXSEA-UHFFFAOYSA-N,CWMIMOPIOOXSEA,CN1C2=CC=CC=CC2=[N+](C)C12C=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-],geom_drugs,True,batch1,0.7457547783851624,0.0145517038181424,0.0338217429816722,0.6467563509941101
CWMRQDLPSIRWDH-UHFFFAOYSA-N,CWMRQDLPSIRWDH,CCOC(=O)c1cnc(SCC(=O)NCc2cccs2)nc1N,geom_drugs,True,batch1,0.7676295638084412,0.0079148160293698,0.0474921837449073,0.1152056977152824
CWNFJWOWSFHTRP-ZRDIBKRKSA-N,CWNFJWOWSFHTRP,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Nc1ccc(F)cc1)n1cncn1,geom_drugs,True,batch1,0.6707769632339478,0.0134310377761721,0.052761785686016,0.5160753726959229
CWNVHLCRPKLFMZ-UHFFFAOYSA-N,CWNVHLCRPKLFMZ,CN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCS(=O)(=O)C1,geom_drugs,True,batch1,1.0,0.0230653043836355,0.0461315587162971,0.0
CWQPEFIWHAYHFJ-UHFFFAOYSA-N,CWQPEFIWHAYHFJ,NNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,0.4507078230381012,0.0,0.0,0.4159940183162689
CWQSIIVKNQRNQA-UHFFFAOYSA-N,CWQSIIVKNQRNQA,CCc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0124382684007287,0.0439674034714698,0.2201705574989318
CWSIRDWGYWYIEI-XYOKQWHBSA-N,CWSIRDWGYWYIEI,C/C(=C\C(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch1,1.0,0.0,0.0,0.5679969787597656
CWSJKSXIQBCUPS-UHFFFAOYSA-O,CWSJKSXIQBCUPS,C=CCc1cc(C)ccc1OCCOCCN1CC[NH+](C)CC1,geom_drugs,True,batch1,1.0,0.0254825726151466,0.1172499507665634,0.0
CWTWQRUUBOIIFY-CXUHLZMHSA-N,CWTWQRUUBOIIFY,CCN(CC)c1ccc(/C=N/NC(=O)Nc2nonc2N)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0056812078692018,0.043490644544363,0.2002908289432525
CWXKRAPHZOEHOB-UHFFFAOYSA-O,CWXKRAPHZOEHOB,O=C(CN1CC[NH+](Cc2ccccc2)CC1)N1CCCCCC1,geom_drugs,True,batch1,1.0,0.0124131720513105,0.1413310021162033,0.0
CWYORXVHNXIELJ-UHFFFAOYSA-N,CWYORXVHNXIELJ,CC1Cn2c(nc(=O)c3c2NCN(CCc2ccccc2)C3)S1,geom_drugs,True,batch1,0.949233889579773,0.0598589666187763,0.1574613600969314,0.0
CWZUVUKGDZRECM-UHFFFAOYSA-N,CWZUVUKGDZRECM,Cc1occc1-c1nnc(SCC(=O)NC(=O)NC(C)C)n1N,geom_drugs,True,batch1,0.6938678622245789,0.0376776047050952,0.0432327799499034,0.5867243409156799
CXCIXCZATNMCQF-LZYBPNLTSA-O,CXCIXCZATNMCQF,CCOc1cc(/C=N/Nc2nnc(C)n2[NH3+])ccc1OC(C)=O,geom_drugs,True,batch1,0.6938678622245789,0.0245110765099525,0.0432301089167594,0.6979662179946899
CXJZFJNVSZSPIZ-UHFFFAOYSA-N,CXJZFJNVSZSPIZ,COC(=O)c1cc(N=Nc2sc(N)nc2C)cc(C(=O)OC)c1,geom_drugs,True,batch1,0.6201061010360718,0.0010103101376444,0.0477568842470645,0.283069759607315
CXMUDBPDQPALSK-UHFFFAOYSA-N,CXMUDBPDQPALSK,CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.2436291426420211
CXRINPODNWAEBE-UHFFFAOYSA-N,CXRINPODNWAEBE,CC(CNc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.8091838359832764
CXTKSNBYPRYPNI-UHFFFAOYSA-N,CXTKSNBYPRYPNI,Cc1cc2c(c(=O)o1)C(CCC1CCCCC1)C(C#N)=C(N)O2,geom_drugs,True,batch1,1.0,0.000182769857929,0.0484081283211708,0.0148992510512471
CXUMIBXWRDNFEW-UHFFFAOYSA-N,CXUMIBXWRDNFEW,O=C1CC(N(O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.3828703463077545
CYJDHOYFLBYDMV-UHFFFAOYSA-N,CYJDHOYFLBYDMV,O=CN1CCCN(Cc2nc(Cc3ccccc3F)no2)CC1,geom_drugs,True,batch1,1.0,0.1264865398406982,0.1279477030038833,0.6786720752716064
CYLVKGNEUGZSPN-UHFFFAOYSA-O,CYLVKGNEUGZSPN,O=C(C[NH+]1CCCC1)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch1,0.8495286703109741,0.0541801564395427,0.1429241150617599,0.0
CYMAARCRCPKYQK-UHFFFAOYSA-O,CYMAARCRCPKYQK,O=S(=O)(c1ccc(C2=CSC3=NCCN23)cc1)[NH+]1CCOCC1,geom_drugs,True,batch1,1.0,0.0009184126392938,0.1159640178084373,0.6687400937080383
CYWZMQMHIWAUMP-UHFFFAOYSA-N,CYWZMQMHIWAUMP,CN(C)CC(C)(C)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C,geom_drugs,True,batch1,1.0,0.073028340935707,0.1013107076287269,0.7034449577331543
CYYQCICIVGWIRA-UHFFFAOYSA-O,CYYQCICIVGWIRA,CC1CC(C)C[NH+](CC(O)COCCOc2ccc(Br)cc2)C1,geom_drugs,True,batch1,1.0,0.0553221516311168,0.1141940578818321,0.0
CYZISEJABYDXCH-UHFFFAOYSA-N,CYZISEJABYDXCH,CCN1CCN(c2c(C=O)c(Cl)nc3ccc(OC)cc23)CC1,geom_drugs,True,batch1,0.7798356413841248,0.1279138624668121,0.1335392892360687,0.6665973663330078
CZEFEAKKSQZUSJ-UHFFFAOYSA-N,CZEFEAKKSQZUSJ,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,geom_drugs,True,batch1,0.8535974025726318,0.0787942260503768,0.0796161070466041,0.570438802242279
CZEKQECKTGRWKB-UHFFFAOYSA-N,CZEKQECKTGRWKB,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc2c(c1)OCO2,geom_drugs,True,batch1,0.7676295638084412,0.0,0.0,0.7979324460029602
CZRWBCTYEUGMBD-UHFFFAOYSA-N,CZRWBCTYEUGMBD,CCCCN(CC)CCCNC(=O)c1csc2c1CCCCC2,geom_drugs,True,batch1,1.0,0.0451301299035549,0.1112941354513168,0.0
CZSQFHSPHWYEQQ-UHFFFAOYSA-N,CZSQFHSPHWYEQQ,Cc1cc(OC(F)F)ccc1NC(=S)Nc1cc(Cl)ccc1C,geom_drugs,True,batch1,0.94516521692276,0.0050582359544932,0.0055420948192477,0.756058931350708
CZWGFFHPJWEFQP-UHFFFAOYSA-N,CZWGFFHPJWEFQP,Cc1ccc(CN2CCN(Cc3cnc(C)s3)CC2CCO)o1,geom_drugs,True,batch1,1.0,0.0667487904429435,0.129228338599205,0.4147291481494903
CZXDVLDIYPLPAX-UHFFFAOYSA-N,CZXDVLDIYPLPAX,CCN1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1,geom_drugs,True,batch1,0.9970521926879884,0.0433003194630146,0.1296513080596923,0.5749475359916687
CZYNDGAOEOBFSN-UHFFFAOYSA-N,CZYNDGAOEOBFSN,CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch1,1.0,0.0123341279104352,0.0443701706826686,0.8596633672714233
DAAJCNQYAGUEBJ-UHFFFAOYSA-N,DAAJCNQYAGUEBJ,O=C(NC(=S)NC(CO)Cc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.1088229268789291
DAAZAPCUEHVOIL-SFQUDFHCSA-N,DAAZAPCUEHVOIL,O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2)c2ccccc21,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.7002798318862915
DAEOUNAOCCGKMP-UHFFFAOYSA-N,DAEOUNAOCCGKMP,OC(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
DAKBFZWKWLSTOO-UHFFFAOYSA-N,DAKBFZWKWLSTOO,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1c1cccc(Cl)c1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
DASGTFCPPGRYTR-UHFFFAOYSA-N,DASGTFCPPGRYTR,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1,geom_drugs,True,batch1,0.9232904314994812,0.1200010403990745,0.1431417912244796,0.4311552941799164
DATSZDNCFORZEM-UHFFFAOYSA-N,DATSZDNCFORZEM,CC(C)(C)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch1,0.6079601049423218,0.0281035155057907,0.1646450161933899,0.0
DBGOOXXHYOZWGV-UHFFFAOYSA-N,DBGOOXXHYOZWGV,Oc1c(Cl)cc(Cl)cc1CN1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.1306387484073639,0.1336969584226608,0.94728821516037
DBHOSRFNDMWFBP-UHFFFAOYSA-N,DBHOSRFNDMWFBP,O=[N+]([O-])c1ccc(S(=O)(=O)NNc2ncccc2[N+](=O)[O-])cc1,geom_drugs,True,batch1,0.4466391503810882,0.0218938533216714,0.052876379340887,0.0
DBNIPCZLXYAFGW-UHFFFAOYSA-N,DBNIPCZLXYAFGW,Nc1cc(=O)[nH]c(SCC(=O)NC2CCCc3ccccc32)n1,geom_drugs,True,batch1,0.6201061010360718,0.0,0.0,0.2104136794805526
DBRGNVOQBGHSPP-UHFFFAOYSA-O,DBRGNVOQBGHSPP,COc1ccc(CNC(=O)C(C)[NH2+]Cc2ccccc2Cl)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.144025906920433
DBVSKAIBEKZBKE-UHFFFAOYSA-N,DBVSKAIBEKZBKE,CCCCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.0
DBYCLOFOYRQWNH-UHFFFAOYSA-N,DBYCLOFOYRQWNH,CCOc1ccccc1NC(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch1,1.0,0.0177300553768873,0.1101028993725776,0.0
DCEBIZOTKFOQPV-UHFFFAOYSA-N,DCEBIZOTKFOQPV,NC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.6253569722175598
DCHFPDPBVJROEJ-UHFFFAOYSA-N,DCHFPDPBVJROEJ,O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCC2,geom_drugs,True,batch1,0.9751774072647096,0.0868469327688217,0.0874356254935264,0.7221274375915527
DCHFXLZEJQBRHA-UHFFFAOYSA-N,DCHFXLZEJQBRHA,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,geom_drugs,True,batch1,1.0,0.003757937811315,0.1421913206577301,0.2367888540029525
DCMBXQABEATGRC-UHFFFAOYSA-N,DCMBXQABEATGRC,COc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1,geom_drugs,True,batch1,1.0,0.0502667613327503,0.146067276597023,0.0
DCNNRPGGBHHYCG-UHFFFAOYSA-O,DCNNRPGGBHHYCG,O=C(c1cccc(F)c1)N1CC[NH+](Cc2cccc(Br)c2)CC1,geom_drugs,True,batch1,1.0,0.1343506723642349,0.1386816650629043,0.83668053150177
DCQWIQZESRZBCZ-UHFFFAOYSA-N,DCQWIQZESRZBCZ,CCCCCCNCC(=O)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.1021928116679191,0.1231078207492828,0.6507363319396973
DCRNUWJKXROKLI-UHFFFAOYSA-N,DCRNUWJKXROKLI,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.0
DCUPKOGEZOCDSI-UHFFFAOYSA-N,DCUPKOGEZOCDSI,O=C(Nc1cccc(Cl)c1Cl)C1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.0
DCUTXMJBYMKAKK-UHFFFAOYSA-N,DCUTXMJBYMKAKK,COCCN(C(=S)Nc1ccc(C)cc1)C(C)c1cccnc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.2114544659852981
DCWZTDBABTVENH-UHFFFAOYSA-O,DCWZTDBABTVENH,O=C(Cc1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0068457340821623,0.1388315260410308,0.0
DEOXVDKEGOJWGA-UHFFFAOYSA-N,DEOXVDKEGOJWGA,Fc1cccc(CNC2CCN(CCc3ccccc3)CC2)c1,geom_drugs,True,batch1,1.0,0.0465418025851249,0.0933788120746612,0.0
DETHGGMNEFCYJQ-UHFFFAOYSA-N,DETHGGMNEFCYJQ,O=[N+]([O-])c1c(NCCO)cc(N2CCCCCC2)c2nonc12,geom_drugs,True,batch1,1.0,0.0045456876978278,0.0524740777909755,0.3087678253650665
DEZZFCNZMKCLAE-QLKAYGNNSA-N,DEZZFCNZMKCLAE,Nc1nonc1C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,geom_drugs,True,batch1,0.7416861057281494,0.0,0.0,0.759650468826294
DFAZKXXYTBVFSM-UHFFFAOYSA-N,DFAZKXXYTBVFSM,Cc1ccc(C)c(N2CCN(CCCc3ccccc3)CC2)c1,geom_drugs,True,batch1,1.0,0.0701648965477943,0.0726875066757202,0.5544606447219849
DFCNMKRMECGGSN-UHFFFAOYSA-N,DFCNMKRMECGGSN,NS(=O)(=O)c1ccc(NNC(=O)c2ccccc2C(=O)O)cc1,geom_drugs,True,batch1,0.6201061010360718,0.0,0.0,0.2165277004241943
DFGZKYMXPGUWPF-UHFFFAOYSA-N,DFGZKYMXPGUWPF,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)on1,geom_drugs,True,batch1,1.0,0.0543789863586425,0.1447596549987793,0.2653946280479431
DFHWBLCCRRPRDG-UHFFFAOYSA-N,DFHWBLCCRRPRDG,O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1,geom_drugs,True,batch1,1.0,0.0523235984146595,0.1057488769292831,0.0
DFIQZVNDHTXOGP-UHFFFAOYSA-N,DFIQZVNDHTXOGP,Cn1c(=O)c2[nH]c(NCCCN3CCOCC3)nc2n(C)c1=O,geom_drugs,True,batch1,0.6979365348815918,0.0394320636987686,0.0798255652189254,0.0540842674672603
DFJFBWHQNKPAEO-GQCTYLIASA-N,DFJFBWHQNKPAEO,COc1ccc(/C=C/C(=O)NCCN2CCOCC2)cc1OC,geom_drugs,True,batch1,1.0,0.0441426187753677,0.143031433224678,0.1033711731433868
DFOOSEXUUKKUER-YRNVUSSQSA-N,DFOOSEXUUKKUER,Cc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.1196161583065986,0.1356886774301529,0.7279554009437561
DFOPURLGQJTSNZ-UHFFFAOYSA-N,DFOPURLGQJTSNZ,Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2C)n(C)c1=O,geom_drugs,True,batch1,1.0,0.0402560271322727,0.0805156156420707,0.0
DFOWZBIOZHJFNW-UHFFFAOYSA-N,DFOWZBIOZHJFNW,S=C(Nc1ccccc1Cl)NC1CC2CCCC(C1)N2C1CC1,geom_drugs,True,batch1,1.0,0.0270877033472061,0.1078914403915405,0.9697267413139344
DFRVEFDIWXCZKT-UHFFFAOYSA-O,DFRVEFDIWXCZKT,CC1C[NH+](CC(O)COC2CCC(C(C)(C)C)CC2)CC(C)O1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7372279167175293
DFYKWBRTEBINMQ-JYRVWZFOSA-N,DFYKWBRTEBINMQ,CN1/C(=C\C(=O)CSc2nnc(N)s2)C(C)(C)c2ccccc21,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.4291964471340179
DFZUVAWFRKOCDD-UHFFFAOYSA-N,DFZUVAWFRKOCDD,CC(C)(C)c1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.491249144077301
DGCIGGFSKRBQMC-UHFFFAOYSA-O,DGCIGGFSKRBQMC,O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1,geom_drugs,True,batch1,1.0,0.1273639053106308,0.1279325634241104,0.6959572434425354
DGFNGIZXCZHTQK-BQYQJAHWSA-N,DGFNGIZXCZHTQK,Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(Br)c1)C2=O,geom_drugs,True,batch1,0.937027871608734,0.0,0.0,0.5029231905937195
DGMNVVQFOPCLMK-UHFFFAOYSA-N,DGMNVVQFOPCLMK,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)cc2)CC1,geom_drugs,True,batch1,0.7716982960700989,6.279996887315065e-05,0.0456049963831901,0.2364686131477356
DGWGAGAIWPHDOA-UHFFFAOYSA-N,DGWGAGAIWPHDOA,Cc1ccccc1C(=O)NC(=S)N(CCO)Cc1ccccc1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.2554746568202972
DGXINPJSMQYSBL-UHFFFAOYSA-N,DGXINPJSMQYSBL,COc1cc(OC)cc(C(=O)O/N=C(\N)c2cccc(C)c2)c1,geom_drugs,True,batch1,0.7976417541503906,0.0173320714384317,0.0469988621771335,0.6373251676559448
DGYYGIFBRPKXQP-UHFFFAOYSA-N,DGYYGIFBRPKXQP,S=C(Nc1ccccc1)N1CCN(C(=S)c2ccccc2)CC1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.3843114674091339
DHJLJCWUDCZLAT-UHFFFAOYSA-N,DHJLJCWUDCZLAT,CCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.599202573299408
DHJTUJFNFPVBIW-UHFFFAOYSA-N,DHJTUJFNFPVBIW,CC(C)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch1,0.9751774072647096,0.0,0.0,0.0
DHKUCOPRZFQNET-UHFFFAOYSA-N,DHKUCOPRZFQNET,CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4ccccc43)C21,geom_drugs,True,batch1,0.94516521692276,0.0166055206209421,0.11257004737854,0.0
DHMMQFBVMCMNCO-UHFFFAOYSA-N,DHMMQFBVMCMNCO,Fc1cccc(CN2CCN3CCCC3C2C2CCCCC2)c1,geom_drugs,True,batch1,0.9220743179321288,0.0199747718870639,0.124952495098114,0.5158712267875671
DHUSDXFKNRRNKW-UHFFFAOYSA-N,DHUSDXFKNRRNKW,CC(C)CCN1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.017548507079482,0.1156818196177482,0.0
DIDCJTWPGGDDBW-UHFFFAOYSA-N,DIDCJTWPGGDDBW,CSc1nc(NNC=O)cc(Oc2ccc(NC(C)=O)cc2)n1,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.4509449303150177
DIHAIQMNURSQGG-UHFFFAOYSA-N,DIHAIQMNURSQGG,CC(C)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8368459939956665
DIHFBNUDSJVTRQ-UHFFFAOYSA-N,DIHFBNUDSJVTRQ,NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,geom_drugs,True,batch1,0.5722878575325012,0.0,0.0,0.0595972575247287
DIMRPDOYQWRVCU-UHFFFAOYSA-N,DIMRPDOYQWRVCU,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC1,geom_drugs,True,batch1,0.7798356413841248,0.0341676399111747,0.0844673514366149,0.297520637512207
DIPVJYBBTNWXDB-UHFFFAOYSA-O,DIPVJYBBTNWXDB,CN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3899824321269989
DIRKEQNBMVDZRM-UHFFFAOYSA-N,DIRKEQNBMVDZRM,Cc1c(CN2CCC(CO)(CC3CCCCO3)CC2)cnn1C,geom_drugs,True,batch1,1.0,0.0958608239889144,0.1382645815610885,0.5135843753814697
DIRZRJPKBPDNAD-UHFFFAOYSA-N,DIRZRJPKBPDNAD,CS(=O)(=O)NC1c2cccc3cccc(c23)C1N1CCOCC1,geom_drugs,True,batch1,0.7757669687271118,0.0,0.0,0.6149930357933044
DJBLGERXKWAXLD-UHFFFAOYSA-O,DJBLGERXKWAXLD,C[NH+]1CCC(C2Oc3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch1,0.8932783007621765,0.0018663990776985,0.1381449848413467,0.467730849981308
DJBNIOUQCCLNGR-UHFFFAOYSA-N,DJBNIOUQCCLNGR,COc1ccccc1Nc1nc(N)nc(CN2CCOCC2)n1,geom_drugs,True,batch1,0.9192217588424684,0.0763912945985794,0.1388207226991653,0.8251098990440369
DJJZXCFGYUQBPP-UHFFFAOYSA-N,DJJZXCFGYUQBPP,O=C(NCCCN1CCCC1)c1cccc(N2CCCC2=O)c1,geom_drugs,True,batch1,1.0,0.1396846622228622,0.1402085572481155,0.6468364596366882
DJPDVCFAFNXIBJ-UHFFFAOYSA-N,DJPDVCFAFNXIBJ,Cc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.6594073176383972
DJRLBQNEZHIQQM-UHFFFAOYSA-N,DJRLBQNEZHIQQM,Cc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)c(C)c1,geom_drugs,True,batch1,0.9970521926879884,0.0319495424628257,0.0495231747627258,0.3923215270042419
DJULTALVBVQFSS-UHFFFAOYSA-N,DJULTALVBVQFSS,CC1=C(C#N)C(c2ccccc2)C2=C(N1)c1ccccc1C2=O,geom_drugs,True,batch1,0.7676295638084412,0.0,0.0,0.3351556658744812
DJYXEICHUGNMFJ-UHFFFAOYSA-N,DJYXEICHUGNMFJ,CCCN1C2CCCC1CC(NC(=O)c1ccccc1OC)C2,geom_drugs,True,batch1,1.0,0.0971977263689041,0.097217708826065,0.9499907493591307
DJZUMTSRGAGZJZ-UHFFFAOYSA-O,DJZUMTSRGAGZJZ,CC1CCC[NH+](CCCOc2ccccc2-c2ccccc2)C1,geom_drugs,True,batch1,1.0,0.0906997397541999,0.1221324056386947,0.9805632829666138
DKBBPXLGDDSLNA-UHFFFAOYSA-N,DKBBPXLGDDSLNA,Cc1ccc(-n2c(=O)cc(N3CC(C)CC(C)C3)[nH]c2=O)cc1,geom_drugs,True,batch1,0.9929835200309752,0.0376395881175994,0.045417308807373,0.0
DKEZNBUOSFVVEK-UHFFFAOYSA-N,DKEZNBUOSFVVEK,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccncc1,geom_drugs,True,batch1,0.8932783007621765,0.0203678738325834,0.0483844988048076,0.6103582978248596
DKEZYKPYNGDETM-UHFFFAOYSA-N,DKEZYKPYNGDETM,Cc1ccc(Sc2ccc(CN3CCCC3)cc2[N+](=O)[O-])cc1,geom_drugs,True,batch1,1.0,0.0215253941714763,0.1575660407543182,0.5970910787582397
DKHPZPWRVCNZKY-LCYFTJDESA-N,DKHPZPWRVCNZKY,Cc1cc(C)nc(NN2C(=O)/C(=C/c3ccccc3)SC2=S)n1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.2935367524623871
DKIIDRCRYHZLHS-UHFFFAOYSA-N,DKIIDRCRYHZLHS,CC(=O)Nc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,geom_drugs,True,batch1,1.0,0.1244463548064231,0.1245094165205955,0.5446159243583679
DKKHIPRRJVYCJS-UHFFFAOYSA-O,DKKHIPRRJVYCJS,C=CC[NH+](CC=C)CCOc1cccc(Oc2ccccc2)c1,geom_drugs,True,batch1,1.0,0.1225529536604881,0.1230298355221748,0.688734769821167
DKLSGJKBBPSQPZ-UHFFFAOYSA-N,DKLSGJKBBPSQPZ,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.1105812340974807,0.1349045932292938,0.750538170337677
DKMBDWBFNFGYQL-UHFFFAOYSA-N,DKMBDWBFNFGYQL,CCOC(=O)c1oc2ccccc2c1CN1CC(C)OC(C)C1,geom_drugs,True,batch1,0.8932783007621765,0.030621426180005,0.0668005347251892,0.3543098270893097
DKONMJKMPGOTHK-UHFFFAOYSA-N,DKONMJKMPGOTHK,CCOC(=O)C1=C(C(C)=O)C(c2cccnc2)C(C#N)=C(N)O1,geom_drugs,True,batch1,0.9711086750030518,0.0464962348341941,0.0464964397251606,0.4751843810081482
DKUJYDJVRJCUMJ-UHFFFAOYSA-O,DKUJYDJVRJCUMJ,OC(C[NH2+]CC1COc2ccccc2O1)COCc1cccs1,geom_drugs,True,batch1,0.8495286703109741,0.0891219303011894,0.1379849016666412,0.4951924085617065
DKVMDBSQBOIJMP-UHFFFAOYSA-N,DKVMDBSQBOIJMP,Cc1cccc(C(=O)NC2C(=O)NNC2c2ccc(Cl)cc2)c1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
DKXSNMIRYDFWBJ-UHFFFAOYSA-N,DKXSNMIRYDFWBJ,O=C(c1ccc(OC2CCN(CCO)CC2)cc1)N1CCCC1,geom_drugs,True,batch1,1.0,0.0370199680328369,0.1321334093809127,0.0
DKYJSJGXZRTZSE-UHFFFAOYSA-O,DKYJSJGXZRTZSE,Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch1,1.0,0.0186546370387077,0.1074921414256095,0.0
DKZPFMKULLAVMW-UHFFFAOYSA-N,DKZPFMKULLAVMW,CCOc1ccc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2c1,geom_drugs,True,batch1,1.0,0.1384025514125824,0.1387883573770523,0.6937072277069092
DLASRZPKKYTHKY-UHFFFAOYSA-N,DLASRZPKKYTHKY,O=C(NCCN1CCOCC1)c1cc(-c2cccc(O)c2)on1,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.8994256258010864
DLDCQRZDSQREOW-UHFFFAOYSA-O,DLDCQRZDSQREOW,CC[NH+](CC#CCC(O)(c1ccccc1)C1CCCC1)C(C)C,geom_drugs,True,batch1,1.0,0.0157493501901626,0.1193218454718589,0.5062124133110046
DLGLIIKOLUNDGF-UHFFFAOYSA-N,DLGLIIKOLUNDGF,CCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[nH]c1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.5897926688194275
DLJPAIPAHXZAGR-UHFFFAOYSA-N,DLJPAIPAHXZAGR,CC(C)(C)CN1CCN(CC#Cc2ccccc2)CC1CCO,geom_drugs,True,batch1,1.0,0.0010973730823025,0.0768008455634117,0.0275041069835424
DLLXOBHVSHDZTN-UHFFFAOYSA-N,DLLXOBHVSHDZTN,CCOC(=O)c1c(Nc2nc(C)c(C(=O)NC)s2)sc(C)c1C,geom_drugs,True,batch1,0.6719930768013,0.0004634781216736,0.0473827943205833,0.1609933525323867
DLYHYIUFTJVQSP-UHFFFAOYSA-N,DLYHYIUFTJVQSP,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2)cc1C,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.5577024221420288
DLYIEASAMSNPJV-GXDHUFHOSA-N,DLYIEASAMSNPJV,CCCCN(C/C=C/c1ccccc1OC)Cc1ccccc1,geom_drugs,True,batch1,1.0,0.0896589457988739,0.100114606320858,0.4829478561878204
DMBUIFMXQQFLAB-UHFFFAOYSA-N,DMBUIFMXQQFLAB,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccccc1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.6649792790412903
DMFDIJMJNLKKBU-UHFFFAOYSA-N,DMFDIJMJNLKKBU,Cc1ccc(C)c(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.0
DMHWROJHDQJCCZ-UHFFFAOYSA-N,DMHWROJHDQJCCZ,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccn1,geom_drugs,True,batch1,0.5722878575325012,0.000368287670426,0.0447470098733902,0.0
DMJHGQQLPRBRLM-UHFFFAOYSA-N,DMJHGQQLPRBRLM,Cc1cc(C)cc(OP(C)(=O)Nc2cccc(C(F)(F)F)c2)c1,geom_drugs,True,batch1,0.7721186280250549,0.0216590277850627,0.0218825060874223,0.4764164090156555
DMLZQEHFWJWLFS-PTNGSMBKSA-N,DMLZQEHFWJWLFS,CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)NC1=S,geom_drugs,True,batch1,1.0,0.0,0.0,0.3199741244316101
DMONMWALVXNPEI-UHFFFAOYSA-N,DMONMWALVXNPEI,O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,0.9232904314994812,0.0335249155759811,0.0430392138659954,0.3531014621257782
DMRGVPCDWVAXHY-UHFFFAOYSA-N,DMRGVPCDWVAXHY,CCN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.1198555380105972
DMXIWCKOROCAME-AQTBWJFISA-N,DMXIWCKOROCAME,C/C(=N/NC(=O)c1cccs1)c1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.767614483833313
DMYFXHMKYHDADZ-UHFFFAOYSA-N,DMYFXHMKYHDADZ,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cccs1,geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.5542219281196594
DNDVNEXGLGWEFR-UHFFFAOYSA-N,DNDVNEXGLGWEFR,COc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Cl,geom_drugs,True,batch1,0.6038914322853088,0.0,0.0,0.0
DNHRYJRKYJOHNN-UHFFFAOYSA-N,DNHRYJRKYJOHNN,Cc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCNCC3)cnc12,geom_drugs,True,batch1,1.0,0.0370558425784111,0.1537935584783554,0.7092676162719727
DNJCOYQCPWJMLI-UHFFFAOYSA-N,DNJCOYQCPWJMLI,NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(C1CC=CCC1)N2,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
DNQVFBWEAUPRRX-UHFFFAOYSA-N,DNQVFBWEAUPRRX,COc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1,geom_drugs,True,batch1,0.9929835200309752,0.0222361329942941,0.0444722659885883,0.0
DNXRRMFEQFSMIU-UHFFFAOYSA-N,DNXRRMFEQFSMIU,O=C(O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,geom_drugs,True,batch1,0.8714034557342529,0.0015179751208052,0.0096533624455332,0.379547506570816
DOGYPPMIZGQYII-UHFFFAOYSA-N,DOGYPPMIZGQYII,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2Cl)C1,geom_drugs,True,batch1,1.0,0.0531007573008537,0.1450750827789306,0.6149699091911316
DOLWATWJUVANPI-UHFFFAOYSA-N,DOLWATWJUVANPI,CC1CC(NNC(=O)c2ccccc2)=Nc2ccccc2N1C,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.514453649520874
DOPXDGSLGFMNRO-UHFFFAOYSA-N,DOPXDGSLGFMNRO,CCS(=O)(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1,geom_drugs,True,batch1,1.0,0.0925703197717666,0.1193567216396331,0.7987727522850037
DOQWAEMRIKJVQB-UHFFFAOYSA-N,DOQWAEMRIKJVQB,O=[N+]([O-])c1ccccc1CN1CC=C(c2ccc(F)cc2)CC1,geom_drugs,True,batch1,1.0,0.1211297661066055,0.1370329111814499,0.8890811204910278
DOSPVFSJVDNYPA-UHFFFAOYSA-N,DOSPVFSJVDNYPA,COCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,geom_drugs,True,batch1,0.9751774072647096,0.0155027396976947,0.1210140138864517,0.0
DOTVOVWLDYGGKS-UHFFFAOYSA-N,DOTVOVWLDYGGKS,Cc1ccccc1C1CCCN(Cc2nc(CC3CC3)no2)C1,geom_drugs,True,batch1,1.0,0.1200533583760261,0.122862122952938,0.5890755653381348
DOXMFSBRYBRRBN-UHFFFAOYSA-N,DOXMFSBRYBRRBN,CCOC(=O)C1CCN(CC(=O)N2CCc3ccccc32)CC1,geom_drugs,True,batch1,1.0,0.0059846094809472,0.0489640459418296,0.1433748453855514
DOZZBEVZYOSCIQ-UHFFFAOYSA-O,DOZZBEVZYOSCIQ,COc1cc(C[NH2+]CCSc2nnnn2C)cc(OC)c1OC,geom_drugs,True,batch1,0.5025947690010071,0.0330891273915767,0.1391514092683792,0.0
DPKUQYJAPFRWMP-UHFFFAOYSA-N,DPKUQYJAPFRWMP,CCOC(=O)C1CCCN(Cc2cc(Br)c(OC)cc2OC)C1,geom_drugs,True,batch1,1.0,0.0322977751493454,0.0709686055779457,0.7535714507102966
DPPDBBGIRZGZKC-UHFFFAOYSA-N,DPPDBBGIRZGZKC,COc1cc2c(cc1OC)C1(NCC2)C(=O)Nc2ccccc21,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.4900763630867004
DPQYEELCNOCHPD-UHFFFAOYSA-O,DPQYEELCNOCHPD,CC[NH+](CC)C(C)C#CCC(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,0.8973469734191895,0.0142360664904117,0.1230640560388565,0.589232325553894
DPUIKMAJAAPJQS-UHFFFAOYSA-N,DPUIKMAJAAPJQS,Cc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1C,geom_drugs,True,batch1,1.0,0.0126384254544973,0.0873078033328056,0.6027778387069702
DPUKJXYTRFOZIC-UHFFFAOYSA-N,DPUKJXYTRFOZIC,CN(C)c1ccc(C=NCCc2ccc(S(N)(=O)=O)cc2)cc1,geom_drugs,True,batch1,0.949233889579773,0.1329795271158218,0.1378338783979416,0.5843581557273865
DPWGHPLSWNXWOG-UHFFFAOYSA-N,DPWGHPLSWNXWOG,O=C(CSc1nnc(NC2CCCCC2)s1)NCc1ccco1,geom_drugs,True,batch1,0.6979365348815918,0.0,0.0,0.5791322588920593
DPWJRIASYIFDSA-UHFFFAOYSA-N,DPWJRIASYIFDSA,CC(C)C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.7475950717926025
DQDNRELJGUFAFU-UHFFFAOYSA-N,DQDNRELJGUFAFU,CC1CN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC(C)O1,geom_drugs,True,batch1,0.9929835200309752,0.0219149366021156,0.0438441187143325,0.0
DQFQFRBUYJPXKR-UHFFFAOYSA-N,DQFQFRBUYJPXKR,OC(C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1,geom_drugs,True,batch1,0.86733478307724,0.0006002408335916,0.1529744863510131,0.0327604562044143
DQGXVXOHHPSUHY-UHFFFAOYSA-N,DQGXVXOHHPSUHY,Cc1ccc(C(=O)Nc2cccnc2N2CCN(C)CC2)cc1,geom_drugs,True,batch1,0.8714034557342529,0.0095606809481978,0.1372496932744979,0.0443877875804901
DQHIXMIUPXATSX-UHFFFAOYSA-N,DQHIXMIUPXATSX,CC(=O)N(C)c1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,geom_drugs,True,batch1,0.86733478307724,0.0315732434391975,0.0458217076957225,0.3318744897842407
DQLNXBHQFVPAOD-UHFFFAOYSA-N,DQLNXBHQFVPAOD,CCN1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch1,0.7716982960700989,0.0275217592716217,0.0767004415392875,0.4906496703624725
DQMGDLZJJITKOR-UHFFFAOYSA-N,DQMGDLZJJITKOR,CC(=O)N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2286106795072555
DQRJVWQUFDYTEQ-UHFFFAOYSA-N,DQRJVWQUFDYTEQ,CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.0
DQUAAZPJCZKTDL-UHFFFAOYSA-N,DQUAAZPJCZKTDL,CSc1ncc(CN2CCCC(C(=O)c3sccc3C)C2)cn1,geom_drugs,True,batch1,1.0,0.0205367635935544,0.139362946152687,0.0061452770605683
DQXBJOOBELKOOT-UHFFFAOYSA-N,DQXBJOOBELKOOT,Cc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,geom_drugs,True,batch1,1.0,0.0047836718149483,0.1182012930512428,0.0
DQZLPBBLYGATJO-UHFFFAOYSA-O,DQZLPBBLYGATJO,CC(C)(C)CC(C)(C)[NH2+]CC(O)COc1ccc2c(c1)CCC2,geom_drugs,True,batch1,1.0,0.1124984174966812,0.1125994473695755,0.61636883020401
DRJBDRCQFSHYKM-QGOAFFKASA-N,DRJBDRCQFSHYKM,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(N)=S,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
DRJCPUPFBNTNHD-UHFFFAOYSA-N,DRJCPUPFBNTNHD,COc1ccc(NCC(=O)Nc2ccc(Cl)cc2C)c(OC)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
DRMYZENYZVHLPK-UHFFFAOYSA-N,DRMYZENYZVHLPK,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl,geom_drugs,True,batch1,1.0,0.0083503974601626,0.1273866295814514,0.0
DROYWXYXBDBGTQ-UHFFFAOYSA-O,DROYWXYXBDBGTQ,CCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)c(Br)c2)CC1,geom_drugs,True,batch1,1.0,0.02869413793087,0.0636360719799995,0.0
DRWGNUCXSCSECM-UHFFFAOYSA-N,DRWGNUCXSCSECM,COCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O,geom_drugs,True,batch1,0.7676295638084412,0.0109325256198644,0.0425077639520168,0.3710899353027344
DSAVUPMEOSOELG-UHFFFAOYSA-N,DSAVUPMEOSOELG,Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,geom_drugs,True,batch1,1.0,0.016338974237442,0.0677529275417327,0.3941754698753357
DSKKVAAOEAPFKD-UHFFFAOYSA-N,DSKKVAAOEAPFKD,COc1cc(OC)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.7541401982307434
DSPWVCGIKQASHI-UHFFFAOYSA-N,DSPWVCGIKQASHI,COC(=O)Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0428761355578899,0.0434053651988506,0.4682385325431824
DSRGSSHFKNEBGB-UHFFFAOYSA-N,DSRGSSHFKNEBGB,O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1NCCO,geom_drugs,True,batch1,1.0,0.0,0.0,0.1944098174571991
DSTWURHEHMZWEI-UHFFFAOYSA-N,DSTWURHEHMZWEI,COc1cc2c(cc1O)C(CCc1ccc(Cl)cc1)N(C)CC2,geom_drugs,True,batch1,1.0,0.0998773053288459,0.1064267978072166,0.6049660444259644
DSUYJTVZVLAGKF-UHFFFAOYSA-N,DSUYJTVZVLAGKF,Cc1c(NC2(C#N)CCCCC2)c(=O)n(-c2ccccc2)n1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.396467924118042
DSVCCEHVAPGBSG-ZDUSSCGKSA-N,DSVCCEHVAPGBSG,COC(=O)[C@H](C)NC(=O)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0263368505984544,0.0668837502598762,0.8515549898147583
DTCMJGIBNCISMP-UHFFFAOYSA-N,DTCMJGIBNCISMP,CCN(CC)CC(O)COC(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,0.94516521692276,2.4318596842931584e-05,0.11145531386137,0.0
DTCXHUIELAHBNI-YBFXNURJSA-N,DTCXHUIELAHBNI,O=C(CN1CCCC1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1,geom_drugs,True,batch1,0.9410965442657472,0.0486663542687892,0.1155314370989799,0.571485161781311
DTDDPLZRALVCGM-UHFFFAOYSA-N,DTDDPLZRALVCGM,COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc1OC,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.3261268138885498
DTFMOENVMIOAGE-UHFFFAOYSA-N,DTFMOENVMIOAGE,COc1ccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
DTGVDIHCYQRLEN-UHFFFAOYSA-N,DTGVDIHCYQRLEN,COc1ccccc1CNC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.013425244949758,0.1158495172858238,0.0
DTSVCXCOBYSDHU-UHFFFAOYSA-N,DTSVCXCOBYSDHU,COc1cc(NC(=O)C(=O)N2CCN(C)CC2)c(OC)cc1Cl,geom_drugs,True,batch1,0.9711086750030518,0.0219650268554687,0.0714931115508079,0.8068060278892517
DUAQNSGGMZBPCJ-UHFFFAOYSA-N,DUAQNSGGMZBPCJ,COc1ccccc1CNCc1cc(OC)c(OC)cc1OC,geom_drugs,True,batch1,0.8973469734191895,0.12591053545475,0.1296820193529129,0.5265841484069824
DUCAVPLYRDLSJR-UHFFFAOYSA-N,DUCAVPLYRDLSJR,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.4370978474617004
DUGPGADQQHRJKX-UHFFFAOYSA-N,DUGPGADQQHRJKX,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
DUKKSZLDZDKYFL-UHFFFAOYSA-O,DUKKSZLDZDKYFL,O=C(OCC1CCC[NH+]2CCCCC12)c1ccc2c(c1)OCO2,geom_drugs,True,batch1,1.0,0.0620969869196414,0.0783109664916992,0.6335813999176025
DURYEHOTEOOFNS-UHFFFAOYSA-N,DURYEHOTEOOFNS,COC(=O)CC1C(=O)NCCN1C(=S)Nc1cc(C)cc(C)c1,geom_drugs,True,batch1,0.8973469734191895,0.0084966840222477,0.0425485596060752,0.7211437225341797
DUXRWCAYEDSCKM-UHFFFAOYSA-N,DUXRWCAYEDSCKM,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])ccc1Cl,geom_drugs,True,batch1,0.4944573938846588,0.0,0.0,0.0
DVAVXIYVPULRRE-UHFFFAOYSA-N,DVAVXIYVPULRRE,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3385786116123199
DVEXFNWSWXWRRL-ACCUITESSA-N,DVEXFNWSWXWRRL,C/C(N)=C(/C#N)C(=O)COC(=O)CCS(=O)(=O)c1ccccc1,geom_drugs,True,batch1,0.8973469734191895,0.0332962498068809,0.0420674420893192,0.1712670028209686
DVFFMTUXGNFXIB-UHFFFAOYSA-N,DVFFMTUXGNFXIB,Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCOCC2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.0
DVHJONKWFPAZSA-UHFFFAOYSA-N,DVHJONKWFPAZSA,CCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.0
DVKQVRZMKBDMDH-UUOKFMHZSA-N,DVKQVRZMKBDMDH,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.2934084832668304
DVLRECMMOUCAFS-UHFFFAOYSA-N,DVLRECMMOUCAFS,Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1,geom_drugs,True,batch1,1.0,0.0820036083459854,0.0833708047866821,0.4344190657138824
DVQCCUBEFBZQKH-UHFFFAOYSA-N,DVQCCUBEFBZQKH,Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5854594707489014
DVQCHUWVVNCRPL-UHFFFAOYSA-N,DVQCHUWVVNCRPL,CSc1ccccc1C(=O)C1CCCN(Cc2ccncc2)C1,geom_drugs,True,batch1,1.0,0.1118176355957984,0.1175557747483253,0.652323305606842
DVZNOZMXZIFJAE-UHFFFAOYSA-N,DVZNOZMXZIFJAE,N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(Br)c1,geom_drugs,True,batch1,0.4944573938846588,0.0,0.0,0.7523751854896545
DWCFHVFCERGUIS-UHFFFAOYSA-N,DWCFHVFCERGUIS,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccs1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.4103793203830719
DWCOIGMVUKIFQY-UZNBDGRHSA-N,DWCOIGMVUKIFQY,Cc1ccc(NCC(=O)N/N=C\C(Br)=C\c2ccccc2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.2127014547586441
DWCWPPRRNQPBMI-UHFFFAOYSA-N,DWCWPPRRNQPBMI,CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(Cl)cc1,geom_drugs,True,batch1,0.8235852122306824,0.0219848025590181,0.0448148325085639,0.0
DWLFIUXZAPCUFW-UHFFFAOYSA-N,DWLFIUXZAPCUFW,COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.7781766653060913
DWMUFSGXDMYDJN-UHFFFAOYSA-N,DWMUFSGXDMYDJN,CN1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1,geom_drugs,True,batch1,1.0,0.1108069941401481,0.1385490745306015,0.6431896090507507
DXHQOEXYYLJONN-UHFFFAOYSA-N,DXHQOEXYYLJONN,Cn1c(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.5463443398475647,1.4109842183529508e-08,0.0423075221478939,0.0
DXIMYKQTORJPML-LRFXARPXSA-N,DXIMYKQTORJPML,Cc1cc(=O)[nH]c(N/N=C2/CCCC/C2=C\c2ccccc2)n1,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.0
DXJJVFRKUDWIKA-UHFFFAOYSA-N,DXJJVFRKUDWIKA,CCNc1cc2oc(=O)c(CN3CCOCC3)c(C)c2cc1C,geom_drugs,True,batch1,1.0,0.0396043956279754,0.0798090174794197,0.0
DXLTYZIFXHMYJR-UHFFFAOYSA-N,DXLTYZIFXHMYJR,Cc1ccc(NC(=O)COc2ccc(/C(N)=N/O)cc2)cc1C,geom_drugs,True,batch1,0.9670400023460388,0.0117279971018433,0.1225007176399231,0.8583539724349976
DXOUPWUEJHBEGQ-UHFFFAOYSA-N,DXOUPWUEJHBEGQ,CCCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5386382341384888
DXPAEQJLXNVGCJ-UHFFFAOYSA-O,DXPAEQJLXNVGCJ,Cc1nc([NH2+]CCc2ccc(F)cc2)c(C#N)c(C)c1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0,0.0,0.2383847385644912
DXTZJEWNMPTQKZ-UHFFFAOYSA-N,DXTZJEWNMPTQKZ,COc1cccc(OC)c1C(=O)NC(=S)NCc1ccccc1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.0984091833233833
DXVLIHHJXLDEQP-IAGOWNOFSA-N,DXVLIHHJXLDEQP,O=C(C1CCCCCC1)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1,geom_drugs,True,batch1,1.0,0.0121661704033613,0.1138422563672065,0.4922102093696594
DXWYTMWIDYGKRH-UHFFFAOYSA-N,DXWYTMWIDYGKRH,O=c1[nH]c(SCCN2CCOCC2)nc(O)c1-c1ccccc1,geom_drugs,True,batch1,1.0,0.0823502168059349,0.1237698346376419,0.9185135364532472
DYCHURWTNOAGFJ-UHFFFAOYSA-N,DYCHURWTNOAGFJ,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0419887937605381,0.1264166235923767,0.0
DYCKZIOBENGQCS-UHFFFAOYSA-N,DYCKZIOBENGQCS,O=C(CCCc1ccccc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,1.0,0.0154035678133368,0.0865057781338691,0.2959358394145965
DYNOWYOCMLPEHF-UHFFFAOYSA-N,DYNOWYOCMLPEHF,Cn1cccc1CC(=O)NNC(=S)NC(=O)c1ccccc1Br,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.4004134833812713
DYQPFODOIIXEME-UHFFFAOYSA-N,DYQPFODOIIXEME,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.1983114629983902
DYTIFCLMZKNCDC-LZYBPNLTSA-N,DYTIFCLMZKNCDC,CNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C,geom_drugs,True,batch1,0.6460495591163635,0.0006850073696114,0.0422371886670589,0.1045099422335624
DYWQXHHKCQKWGP-RMKNXTFCSA-N,DYWQXHHKCQKWGP,Nc1cccc2c1C(=O)N(C(=O)/C=C/c1ccc(F)cc1)C2=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.50453120470047
DYZYHIFBALBRLH-UHFFFAOYSA-N,DYZYHIFBALBRLH,CCCCc1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2681848108768463
DZDNYTAFVNOKBX-UHFFFAOYSA-N,DZDNYTAFVNOKBX,COC1=C(Nc2ccccc2OC)C(=O)c2ccccc2C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.0037317373789846
DZFDSUCSISKGBN-UHFFFAOYSA-N,DZFDSUCSISKGBN,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0866409391164779,0.095473401248455,0.9261089563369752
DZIWULKUNIZNMX-UHFFFAOYSA-N,DZIWULKUNIZNMX,CCOC(=O)c1[nH]c2ccc(Cl)cc2c1N=NN1CCSCC1,geom_drugs,True,batch1,0.7554835677146912,0.0069369599223136,0.0465712510049343,0.4543730318546295
DZQLGGPBOAWSRD-UHFFFAOYSA-N,DZQLGGPBOAWSRD,COc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0102092670276761,0.0435977131128311,0.2097784578800201
DZXHEXLMMNHIPC-UHFFFAOYSA-N,DZXHEXLMMNHIPC,O=C(NCN1CCN(c2ccccc2F)CC1)c1cccnc1,geom_drugs,True,batch1,1.0,0.1067358329892158,0.1409902870655059,0.4267809391021728
DZXIWCUSUAMRRL-UHFFFAOYSA-N,DZXIWCUSUAMRRL,CC(Nc1cccc(F)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.4136916995048523
FAHFWVQLXYXQJA-UHFFFAOYSA-N,FAHFWVQLXYXQJA,O=C(NCC1CCCO1)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch1,0.6707769632339478,0.0,0.0,0.5548903942108154
FAJYEVKVSCTNFT-UHFFFAOYSA-N,FAJYEVKVSCTNFT,S=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1685937345027923
FASAGEUJTYPSKH-UHFFFAOYSA-N,FASAGEUJTYPSKH,NNC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.311926931142807
FAVKHRKHVZMCLZ-OBGWFSINSA-N,FAVKHRKHVZMCLZ,CCOC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1,geom_drugs,True,batch1,0.424764335155487,0.0203778259456157,0.0453249551355838,0.0
FBBFGAKNXBWOEG-UHFFFAOYSA-N,FBBFGAKNXBWOEG,C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,geom_drugs,True,batch1,0.94516521692276,0.0240460038185119,0.1452735215425491,0.5656931400299072
FBDXJTMJDJGBLQ-UHFFFAOYSA-N,FBDXJTMJDJGBLQ,Cc1ccccc1NC(=S)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4733805060386657
FBJIYAPAYNWPNN-UHFFFAOYSA-N,FBJIYAPAYNWPNN,CN(Cc1cn(C)nc1-c1ccccc1F)CC1CCCCO1,geom_drugs,True,batch1,0.9439491033554076,0.0146707324311137,0.1005220636725425,0.3126628994941711
FBMFTEOUAOEHTL-UHFFFAOYSA-N,FBMFTEOUAOEHTL,Clc1ccccc1CN1CCN(CCCc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.095996968448162,0.115528754889965,0.7843788862228394
FBODAPOHPFTVSK-XDHOZWIPSA-N,FBODAPOHPFTVSK,CCN(CC)c1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1,geom_drugs,True,batch1,0.86733478307724,0.0649338662624359,0.1565181910991668,0.3347105681896209
FBRUCPZAISLOOV-UHFFFAOYSA-N,FBRUCPZAISLOOV,O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0251417476683855,0.0432342328131198,0.8276343941688538
FBUWLBDDKJQKAL-UHFFFAOYSA-O,FBUWLBDDKJQKAL,O=C(NC12CC3CC(CC(C3)C1)C2)OCC[NH2+]C1CCCCC1,geom_drugs,True,batch1,1.0,0.0066694938577711,0.0838024541735649,0.2564654052257538
FBVHDEZSPHJPEE-UHFFFAOYSA-N,FBVHDEZSPHJPEE,O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)CCN2CCCCl,geom_drugs,True,batch1,1.0,0.0,0.0,0.5775328278541565
FCHNELCENSWOQH-GZTJUZNOSA-N,FCHNELCENSWOQH,CCCOc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.6179141998291016
FCHYFHCFNJHKEV-UHFFFAOYSA-N,FCHYFHCFNJHKEV,Cn1c(N)c(C(=O)COC(=O)Cc2ccsc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.9410965442657472,0.0425617396831512,0.0437462069094181,0.4335103332996368
FCNCTTFQGYELRG-UHFFFAOYSA-O,FCNCTTFQGYELRG,CCOC(=O)N1CCN(C(=O)C[NH2+]C2CCCCCCC2)CC1,geom_drugs,True,batch1,1.0,0.0276852138340473,0.0930463224649429,0.2827245891094208
FCOPMRBNESHYJK-VBKFSLOCSA-N,FCOPMRBNESHYJK,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1)NCC2,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.0
FDEKAHRUVFUIMH-BUHFOSPRSA-N,FDEKAHRUVFUIMH,COc1ccc(Oc2ccc(N/C=C3\CCCC3=O)cc2)cc1,geom_drugs,True,batch1,1.0,0.0214623697102069,0.1657531857490539,0.0
FDEKAHRUVFUIMH-YPKPFQOOSA-N,FDEKAHRUVFUIMH,COc1ccc(Oc2ccc(N/C=C3/CCCC3=O)cc2)cc1,geom_drugs,True,batch1,1.0,0.0214623697102069,0.1657531857490539,0.0
FDIUNSYYXAJOKM-UHFFFAOYSA-N,FDIUNSYYXAJOKM,Cc1ccccc1C(=O)Nc1ccc(N2CCCCCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3892897367477417
FDLNQLMGCVOTAT-UHFFFAOYSA-N,FDLNQLMGCVOTAT,CC1CCc2c(sc3ncnc(NCCN4CCOCC4)c23)C1,geom_drugs,True,batch1,0.8495286703109741,0.0005170652875676,0.1192454993724823,0.0820922702550888
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FDYDPDYKMFTSJH-UHFFFAOYSA-N,FDYDPDYKMFTSJH,Cc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCCCC3)cnc12,geom_drugs,True,batch1,0.9929835200309752,0.1405710726976394,0.1441598832607269,0.4689737856388092
FDYPBYQEBCFWLS-UHFFFAOYSA-O,FDYPBYQEBCFWLS,O=S(=O)(c1ccccc1)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch1,1.0,0.0264594610780477,0.0960231348872184,0.0
FEAUMMRRQSYHNA-UHFFFAOYSA-N,FEAUMMRRQSYHNA,Cc1cc(C)c2c(CN3CC(C)OC(C)C3)cc(=O)oc2c1C,geom_drugs,True,batch1,0.8795408606529236,0.0069788470864295,0.0669717192649841,0.1341448575258255
FEEBVMWXLMFHPL-VAWYXSNFSA-N,FEEBVMWXLMFHPL,CN(C)C(CNC(=O)/C=C/c1cccc(Cl)c1)c1ccccc1,geom_drugs,True,batch1,1.0,0.0492575354874134,0.1279643177986145,0.1341971307992935
FEECDOSESTYDCV-UHFFFAOYSA-N,FEECDOSESTYDCV,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1,geom_drugs,True,batch1,0.7198113203048706,0.0373526476323604,0.0387582741677761,0.6317886114120483
FEFRQEJDOQPWCI-UHFFFAOYSA-N,FEFRQEJDOQPWCI,O=C(NCCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch1,1.0,0.0761353448033332,0.1064861789345741,0.3814908862113952
FEFSBCOGLZFWQU-UHFFFAOYSA-N,FEFSBCOGLZFWQU,Cc1ccc(NC2CCCN(C(=O)C3CCCCC3)C2)cc1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
FEKNNLZLKBTJQJ-UHFFFAOYSA-N,FEKNNLZLKBTJQJ,CCc1nc(NCCN2CCOCC2)c(C#N)c2c1CCCC2,geom_drugs,True,batch1,1.0,0.035886000841856,0.1168442741036415,0.9063043594360352
FEOPHKIAPXXDQZ-UHFFFAOYSA-N,FEOPHKIAPXXDQZ,CSc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0634504482150077,0.1334967613220214,0.2625267207622528
FEQZWDMRVRMZPD-UHFFFAOYSA-N,FEQZWDMRVRMZPD,Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C(=O)N(C)C,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.448434978723526
FESXEPQLEPYLGZ-UHFFFAOYSA-N,FESXEPQLEPYLGZ,CN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,geom_drugs,True,batch1,1.0,0.0204954780638217,0.0854144394397735,0.1073261871933937
FEVLVPDPWRAHDH-UHFFFAOYSA-O,FEVLVPDPWRAHDH,CCCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,1.0,0.045164730399847,0.1441730111837387,0.0
FEYAYFUGSRBYHD-UHFFFAOYSA-N,FEYAYFUGSRBYHD,Cc1nc(/C(N)=N/OC(=O)c2cccc(Cl)c2)c(C(F)(F)F)o1,geom_drugs,True,batch1,0.845880389213562,0.0283070243895053,0.0284762848168611,0.4657071530818939
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FFAINGUAPNUNTI-UHFFFAOYSA-N,FFAINGUAPNUNTI,CC1C(=O)C(C)C(c2ccc(Br)cc2)NC1c1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.112542450428009,0.1187156736850738,0.9042734503746032
FFFWFAUFYUNHEL-UHFFFAOYSA-N,FFFWFAUFYUNHEL,Cc1[nH]nc2c1C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch1,1.0,0.0,0.0,0.3951770961284637
FFJXNBUWSZVOJO-UHFFFAOYSA-N,FFJXNBUWSZVOJO,O=C(COc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.0892176106572151
FFLCRKJJZLESPV-UHFFFAOYSA-N,FFLCRKJJZLESPV,CCOc1ccc(NC(=O)CSc2n[nH]c(N)n2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.8378113508224487
FFMOWDZIMRDEOT-UHFFFAOYSA-N,FFMOWDZIMRDEOT,CCCCN1C2CCCC1CC(NC(=O)c1cccc(Cl)c1)C2,geom_drugs,True,batch1,1.0,0.0828741490840911,0.0844653397798538,0.6697656512260437
FFQMMDYHFSGRDV-UHFFFAOYSA-N,FFQMMDYHFSGRDV,COc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.6759740114212036
FFSNUKNGCWRONA-UHFFFAOYSA-N,FFSNUKNGCWRONA,COc1cc(S(=O)(=O)N2CCCN(C)CC2)ccc1NC(C)=O,geom_drugs,True,batch1,1.0,0.1153293773531913,0.1309839785099029,0.4550588726997375
FFZYPUYWTIIDEL-UHFFFAOYSA-N,FFZYPUYWTIIDEL,O=C(NC1CC2CCC1C2)c1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.1388732492923736,0.1445212066173553,0.3399580121040344
FGJZICKBPOSOPE-UHFFFAOYSA-N,FGJZICKBPOSOPE,CN(C(=O)CSc1nnc(-c2ccco2)n1N)C1CCCCC1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.8379896283149719
FGMCJMDGJQHGCR-UHFFFAOYSA-N,FGMCJMDGJQHGCR,Cc1c(Cl)cccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3611652851104736
FGOJHMDFUSTTDJ-UHFFFAOYSA-N,FGOJHMDFUSTTDJ,COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.7457547783851624,0.023917157202959,0.0516921915113925,0.0
FGSVPZVFUKLJGG-XDJHFCHBSA-N,FGSVPZVFUKLJGG,CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC(C)OC(C)C1,geom_drugs,True,batch1,0.9962564706802368,0.0355601385235786,0.0404299944639205,0.3838566839694977
FGWKCXHLWPSNSU-UHFFFAOYSA-N,FGWKCXHLWPSNSU,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(C)n1,geom_drugs,True,batch1,0.7716982960700989,0.0204817410558462,0.0446643494069576,0.0
FGXJBGBJAVEIJE-UHFFFAOYSA-N,FGXJBGBJAVEIJE,Cc1ccccc1CN(C)CCS(=O)(=O)c1cc(Cl)ccc1Cl,geom_drugs,True,batch1,1.0,0.0803964063525199,0.1014709323644638,0.449194997549057
FGYXCUPPIRVGME-AWEZNQCLSA-N,FGYXCUPPIRVGME,COCCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,geom_drugs,True,batch1,0.8235852122306824,0.0029830036219209,0.0409684441983699,0.343213826417923
FHCNACFDJKNIJX-UHFFFAOYSA-N,FHCNACFDJKNIJX,CN(C)P(=O)(C(=Nc1ccccc1)N1CCCC1)N1CCCC1,geom_drugs,True,batch1,0.676061749458313,0.0073999986052513,0.0711353421211242,0.1197114884853363
FHGYJOBEMJFCCO-UHFFFAOYSA-N,FHGYJOBEMJFCCO,CN1CCN(C(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1,geom_drugs,True,batch1,1.0,0.0900075584650039,0.1399568617343902,0.3941444754600525
FHLMWTNXCBZALF-UHFFFAOYSA-N,FHLMWTNXCBZALF,CC(=O)NC(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F,geom_drugs,True,batch1,1.0,0.0037415334954857,0.0104387439787387,0.0
FHOGTDDHTNEESA-UHFFFAOYSA-N,FHOGTDDHTNEESA,Cc1ccc(Cl)cc1NC(=O)CC1NC2CCCCC2NC1=O,geom_drugs,True,batch1,1.0,0.1156708970665931,0.116754412651062,0.9326171278953552
FHUWTOCMPLTSLU-UHFFFAOYSA-N,FHUWTOCMPLTSLU,c1nc(NCC2(N3CCOCC3)CCCCC2)c2ccsc2n1,geom_drugs,True,batch1,0.6201061010360718,0.0145713528618216,0.0727588832378387,0.2366248071193695
FHZDCQKFORAGKB-UHFFFAOYSA-N,FHZDCQKFORAGKB,Cc1cc2nnc(SCC(=O)N3C(C)CCCC3C)n2c(N)n1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1118135079741478
FIOPMBNBJLVGJI-UHFFFAOYSA-O,FIOPMBNBJLVGJI,O=C(Cc1ccccc1)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch1,1.0,0.1168484687805175,0.1200523152947425,0.5971430540084839
FIRUZNGGHGRZPX-UHFFFAOYSA-N,FIRUZNGGHGRZPX,Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.315587043762207
FIXFOSCMJBWJMJ-UHFFFAOYSA-N,FIXFOSCMJBWJMJ,CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.0
FIYVLVJYYVSCRI-UHFFFAOYSA-O,FIYVLVJYYVSCRI,FC(F)(F)c1ccc(CN2CC[NH+](Cc3ccco3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0318173579871654,0.0654963701963424,0.0
FJDVVSHIVWWOJV-UHFFFAOYSA-N,FJDVVSHIVWWOJV,Cc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5440188050270081
FJJLPVNOCGEDMO-UHFFFAOYSA-N,FJJLPVNOCGEDMO,CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)OCC)N2,geom_drugs,True,batch1,0.94516521692276,0.034937560558319,0.0443526357412338,0.3005886673927307
FJLUTUDHBDVQRP-UHFFFAOYSA-N,FJLUTUDHBDVQRP,O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1C2CCCCC21,geom_drugs,True,batch1,1.0,0.0015251482836902,0.0540158487856388,0.0437861196696758
FJORQYBEJOZLQP-CCEZHUSRSA-N,FJORQYBEJOZLQP,CCCCN=C(N)/C(C(=O)OCC)=C(\O)c1ccc(OC)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0115969441831111,0.0474005155265331,0.3715061843395233
FJPXNNYOMPXQFR-UHFFFAOYSA-N,FJPXNNYOMPXQFR,COC(=O)c1ccc(NC(=S)NCCc2cccc(C)c2)cc1,geom_drugs,True,batch1,0.7935730814933777,0.0442502759397029,0.0480162352323532,0.4294785261154175
FJTCKNJMZQSJSY-UHFFFAOYSA-O,FJTCKNJMZQSJSY,O=C(C[NH+]1CCCC1)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch1,0.7757669687271118,0.0473124384880065,0.1312890499830246,0.0
FJZUZOCUFLPYJD-UHFFFAOYSA-N,FJZUZOCUFLPYJD,COc1ccc2[nH]cc(C(O)CN3CCC(C(N)=O)CC3)c2c1,geom_drugs,True,batch1,1.0,0.0585850998759269,0.1181525141000747,0.0
FKESSBRNPVWFLH-UHFFFAOYSA-N,FKESSBRNPVWFLH,Cc1ccc(CN2CCCC(CO)(Cc3ccccc3C)C2)s1,geom_drugs,True,batch1,1.0,0.0904181227087974,0.1062957048416137,0.7469925880432129
FKHYMEGDFMPEOR-UHFFFAOYSA-N,FKHYMEGDFMPEOR,O=C(CN1CCCc2ccccc21)NCCc1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
FKMIXUABQHLYIZ-UHFFFAOYSA-N,FKMIXUABQHLYIZ,CCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
FKMJXALNHKIDOD-LBPRGKRZSA-N,FKMJXALNHKIDOD,COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1,geom_drugs,True,batch1,0.6241747736930847,0.0139010110870003,0.0445827655494213,0.0
FLJGGKMZWAHJCQ-WOJGMQOQSA-N,FLJGGKMZWAHJCQ,Cc1nc(N/N=C/c2ccc(Br)cc2)cc(N2CCOCC2)n1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.0
FLNXBVJLPJNOSI-FQEVSTJZSA-N,FLNXBVJLPJNOSI,Clc1ccc([C@@H](OCCN2CCCCC2)c2ccccc2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0412589833140373,0.1214886531233787,0.4326053559780121
FLNXBVJLPJNOSI-UHFFFAOYSA-O,FLNXBVJLPJNOSI,Clc1ccc(C(OCC[NH+]2CCCCC2)c2ccccc2)cc1,geom_drugs,True,batch1,0.9808375239372252,0.0656527355313301,0.1143775433301925,0.708907425403595
FLOGFNYUNFYUKB-UHFFFAOYSA-N,FLOGFNYUNFYUKB,CCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CCCC2=O,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.2507853209972381
FLSNRHFZAAEVJQ-UHFFFAOYSA-N,FLSNRHFZAAEVJQ,CCCCn1c(N)c(NCc2ccccc2OC)c(=O)[nH]c1=O,geom_drugs,True,batch1,1.0,0.0046168323606252,0.0436150282621383,0.1974113136529922
FLULCCXCAOBRJE-UHFFFAOYSA-N,FLULCCXCAOBRJE,CCOc1ccccc1OCCOCCN1CC(C)OC(C)C1,geom_drugs,True,batch1,1.0,0.1213733330368995,0.1245074421167373,0.8976221680641174
FLYCVWRAAKZMQN-PDGQHHTCSA-N,FLYCVWRAAKZMQN,C/C(=N/NC(=S)Nc1cccc(C)c1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.5118635892868042
FLZMETYVJNPQMX-XDHOZWIPSA-N,FLZMETYVJNPQMX,CCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.4661725163459778
FMFUDVPEMBYYDJ-UHFFFAOYSA-N,FMFUDVPEMBYYDJ,CCCCN(CCCC)Cc1cc2ccccc2c2c1COC2,geom_drugs,True,batch1,1.0,0.101102314889431,0.1137269660830497,0.7229068875312805
FMOJWDDPQOCIRK-UHFFFAOYSA-N,FMOJWDDPQOCIRK,CC(C)c1ccc(NC2CCCN(C(=O)c3cscn3)C2)cc1,geom_drugs,True,batch1,0.9751774072647096,0.0,0.0,0.8085576891899109
FMVMICHBMWFDDQ-UHFFFAOYSA-N,FMVMICHBMWFDDQ,COc1ccccc1N1CCN(C(=S)Nc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3379743993282318
FMYFZHCSZMEVTL-UHFFFAOYSA-N,FMYFZHCSZMEVTL,COc1ccc(NC(=S)NCCCCCC(=O)C[N+](=O)[O-])cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
FNHDCMLVRBZQCW-UHFFFAOYSA-N,FNHDCMLVRBZQCW,O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2,geom_drugs,True,batch1,0.9192217588424684,0.0229959953576326,0.0863664671778678,0.158461332321167
FNHWGWGRXLGPPZ-YBFXNURJSA-N,FNHWGWGRXLGPPZ,CC1Oc2ccccc2C=C1/C=N/Nc1ccc(C(=O)O)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.862569272518158
FNQXFFKVMKUUJD-UHFFFAOYSA-N,FNQXFFKVMKUUJD,CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,geom_drugs,True,batch1,0.6719930768013,0.0453884713351726,0.0914675667881965,0.4402118623256683
FNTXGFZANRCKQO-UHFFFAOYSA-N,FNTXGFZANRCKQO,CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
FNTZFISQGWQEBS-UHFFFAOYSA-N,FNTZFISQGWQEBS,COC(=O)Cc1c[nH]c2ccc(OCC(O)CNC(C)C)cc12,geom_drugs,True,batch1,1.0,0.0341697372496128,0.0892495512962341,0.0757800191640853
FNXFDCBKYAVFMF-UHFFFAOYSA-N,FNXFDCBKYAVFMF,Cc1cccc(NC(=S)N(CCc2ccncc2)C(C)C)c1C,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.3626440763473511
FNXSWNFVZZPNFP-CMDGGOBGSA-N,FNXSWNFVZZPNFP,Cc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1C,geom_drugs,True,batch1,1.0,0.0372496843338012,0.0801852121949195,0.0
FOAGJGUZZMPQKU-UHFFFAOYSA-N,FOAGJGUZZMPQKU,O=C(CN1CCOCC1)Nc1ccccc1Sc1ccccc1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.0
FOCRVTZMMYEUOF-UHFFFAOYSA-O,FOCRVTZMMYEUOF,COCC[NH2+]CCOc1ccc(C(C)(C)c2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.088697463274002,0.1409852206707,0.7161953449249268
FOGMQGIUJYSCDR-UHFFFAOYSA-N,FOGMQGIUJYSCDR,CCOC(=O)NC(Nc1ccc(C)cn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch1,0.7964256405830383,0.0075047304853796,0.0209878794848918,0.373214840888977
FOHFMJCJDAHSIX-UHFFFAOYSA-N,FOHFMJCJDAHSIX,CN(C)CCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,geom_drugs,True,batch1,1.0,0.0390838012099266,0.1381321400403976,0.3334716260433197
FOKJVGKEBUGYSA-ATVHPVEESA-N,FOKJVGKEBUGYSA,CN1/C(=C\C(=O)Nc2ccc(F)cc2)C(C)(C)c2ccccc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.6947342157363892
FOOAKAQZEAOZQZ-UHFFFAOYSA-N,FOOAKAQZEAOZQZ,CCc1cc(=O)oc2cc(C)c(CN3CCCC(C)C3)c(O)c12,geom_drugs,True,batch1,0.9792460799217224,0.0021697077900171,0.0716309323906898,0.0
FOQNGMTYIHWOHE-UHFFFAOYSA-N,FOQNGMTYIHWOHE,CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)c1ccncc1,geom_drugs,True,batch1,0.94516521692276,0.0185411423444747,0.0451491177082061,0.0
FOVXFYNKMOHPDL-UHFFFAOYSA-N,FOVXFYNKMOHPDL,CCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21,geom_drugs,True,batch1,1.0,0.021986898034811,0.0763644501566886,0.1704281270503997
FPAXCBZYISRBAT-UHFFFAOYSA-N,FPAXCBZYISRBAT,Cn1c(N)c(S(=O)(=O)NCc2ccc(F)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.7226638793945312,0.0004946592380292,0.0428397618234157,0.2897551357746124
FPEFFNKLKIARSM-UHFFFAOYSA-N,FPEFFNKLKIARSM,CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(Cl)cc1,geom_drugs,True,batch1,0.7721186280250549,0.0122073190286755,0.0251354817301034,0.0
FPEKHFFUNCYQNJ-UHFFFAOYSA-N,FPEKHFFUNCYQNJ,COc1ccccc1NC(=S)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.8509464859962463
FPJCKCMLPYYNAN-FYJGNVAPSA-O,FPJCKCMLPYYNAN,Fc1ccccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0653562769293785,0.1321752965450287,0.6372131109237671
FPLQLGSWZHRSPC-UHFFFAOYSA-N,FPLQLGSWZHRSPC,Cc1cc2c(c(=O)o1)C(c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2,geom_drugs,True,batch1,0.8195165395736694,0.0059471135027706,0.0494304597377777,0.0663426965475082
FPTJRXIYDREKLB-UHFFFAOYSA-N,FPTJRXIYDREKLB,CCN(CC)C(=O)CSC(Nc1ccc(F)cc1)=C(C#N)C#N,geom_drugs,True,batch1,0.927359104156494,0.0,0.0,0.2255319654941558
FPXFGVJRTWUSSI-UHFFFAOYSA-N,FPXFGVJRTWUSSI,Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC2CCCCC2)c1Cl,geom_drugs,True,batch1,1.0,0.031857855618,0.0467098541557788,0.3755874037742615
FPXZVDQBYNAOKT-UHFFFAOYSA-N,FPXZVDQBYNAOKT,CCn1c(=O)cc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,geom_drugs,True,batch1,0.8973469734191895,0.0758445411920547,0.0837910696864128,0.4432058930397033
FQAMOSMBTRUACZ-UHFFFAOYSA-O,FQAMOSMBTRUACZ,CCN(CC)CCCC[NH+]1c2ccccc2Sc2ccccc21,geom_drugs,True,batch1,1.0,0.0824489146471023,0.1027917638421058,0.8121109008789062
FQCRNLQTWIGJPF-UHFFFAOYSA-N,FQCRNLQTWIGJPF,COc1ccccc1C(=O)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch1,0.7198113203048706,0.0,0.0,0.1782711595296859
FQEAUZGLCDVOOY-XBXARRHUSA-O,FQEAUZGLCDVOOY,O=S(=O)(c1cccs1)N1CC[NH+](C/C=C/c2ccccc2)CC1,geom_drugs,True,batch1,0.9751774072647096,0.0263543333858251,0.1042781993746757,0.2524614930152893
FQEZPABSQGXNCR-UHFFFAOYSA-N,FQEZPABSQGXNCR,CCc1cccc(C)c1NC(=O)CN(C)Cc1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4132528901100158
FQFXYXRWBLMMHW-CAOOACKPSA-N,FQFXYXRWBLMMHW,CNC(=O)N(O)C1N(/N=C/c2ccccc2F)C(=S)SC1(C)C,geom_drugs,True,batch1,0.6967204213142395,0.0002343370288144,0.0421520285308361,0.0216742288321256
FQJJAFNVQHTDEM-UHFFFAOYSA-N,FQJJAFNVQHTDEM,CN(C)N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.0
FQMOMXJPUYBVAU-UHFFFAOYSA-N,FQMOMXJPUYBVAU,CCCN1CCC(N(C)CCc2ccc(OC)c(OC)c2)CC1,geom_drugs,True,batch1,1.0,0.0267138089984655,0.1241422519087791,0.1842761188745498
FQNKTJPBXAZUGC-UHFFFAOYSA-N,FQNKTJPBXAZUGC,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
FQNSEYNUFBPCCV-UHFFFAOYSA-O,FQNSEYNUFBPCCV,Cc1cc(C)c(C)c(OCCCC[NH+](C)Cc2ccccc2)c1,geom_drugs,True,batch1,0.8495286703109741,0.0536810159683227,0.1389887928962707,0.0
FQSPQAWBOHYIGX-UHFFFAOYSA-N,FQSPQAWBOHYIGX,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1cccs1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.1231940537691116
FQSXHTCAEAKDPA-UHFFFAOYSA-N,FQSXHTCAEAKDPA,CCC(CO)(C(=O)OC1C[N+]2(C)CCC1CC2)c1ccccc1,geom_drugs,True,batch1,1.0,0.0305711701512336,0.047790553420782,0.324301928281784
FRCBPVYVBMBMGR-UHFFFAOYSA-N,FRCBPVYVBMBMGR,Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21,geom_drugs,True,batch1,0.9929835200309752,2.826682248269208e-06,0.1379775404930114,0.0
FROGGFONBYACJB-UHFFFAOYSA-N,FROGGFONBYACJB,CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.2148194313049316
FRPXDHHBJVFJST-UHFFFAOYSA-N,FRPXDHHBJVFJST,CN(C)C(CNC(=O)c1cccc(OC(F)F)c1)c1ccco1,geom_drugs,True,batch1,1.0,0.0235903766006231,0.0571582727134227,0.664933979511261
FRRIXPJDAYLOMV-UHFFFAOYSA-N,FRRIXPJDAYLOMV,CCC(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.5498172044754028
FRSGRPJCNZGWDU-UHFFFAOYSA-N,FRSGRPJCNZGWDU,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1,geom_drugs,True,batch1,1.0,0.0862812921404838,0.1011365577578544,0.869535505771637
FRZAADRGBQOEKU-UHFFFAOYSA-N,FRZAADRGBQOEKU,COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1C,geom_drugs,True,batch1,0.6201061010360718,0.0153968697413802,0.0483818128705024,0.4896917641162872
FSACAIPYCHIDCK-UHFFFAOYSA-N,FSACAIPYCHIDCK,CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch1,0.9792460799217224,0.1127635091543197,0.1130187511444091,0.6511543393135071
FSCHRJLAHMPTIE-OCKHKDLRSA-N,FSCHRJLAHMPTIE,Cc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.2588639259338379
FSFVFOLYPWPOPW-UHFFFAOYSA-O,FSFVFOLYPWPOPW,CCN1CC[NH+](CCC(=O)Nc2cc(OC)ccc2OC)CC1,geom_drugs,True,batch1,1.0,0.0865986943244934,0.1258123219013214,0.797110378742218
FSHAUEUMDBITQL-UHFFFAOYSA-N,FSHAUEUMDBITQL,COc1ccc(N2CC(C(=O)N3CCN(C)CC3)CC2=O)cc1,geom_drugs,True,batch1,1.0,0.1243330612778663,0.1369226723909378,0.5282078385353088
FSKOZAKNLVZSJY-DEDYPNTBSA-N,FSKOZAKNLVZSJY,Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.082017607986927,0.1358753740787506,0.6401130557060242
FSKYTKHHNOKBFN-UHFFFAOYSA-N,FSKYTKHHNOKBFN,Cc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
FSQBWEBXNBGAOY-UHFFFAOYSA-N,FSQBWEBXNBGAOY,FC(F)(F)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,geom_drugs,True,batch1,0.9196421504020692,0.0029704691842198,0.0097275823354721,0.8110792636871338
FSRSEQHPNWNBKP-UHFFFAOYSA-N,FSRSEQHPNWNBKP,COc1ccc(C(CCNC(C)c2ccccc2)C(C)C)cc1,geom_drugs,True,batch1,1.0,0.0416399762034416,0.1088257730007171,0.0
FTAMIGNEVNSPJB-UHFFFAOYSA-N,FTAMIGNEVNSPJB,CCOc1ccc(CCN2CN(CC)CNC2=S)cc1OCC,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
FTBFESJHTHZNKN-UHFFFAOYSA-N,FTBFESJHTHZNKN,CCNc1nc(SCCOc2ccc(Br)cc2)nc(N(C)C)n1,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.5549038052558899
FTDUVVUKCDVXBO-UHFFFAOYSA-N,FTDUVVUKCDVXBO,CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8718942403793335
FTHDQGYUVWBGIL-UHFFFAOYSA-O,FTHDQGYUVWBGIL,CCN(C(=O)CN1CC[NH+](C)CC1)c1cccc2ccccc12,geom_drugs,True,batch1,1.0,0.0588672794401645,0.1369269639253616,0.0
FTJTUQRVWOVUOA-UHFFFAOYSA-O,FTJTUQRVWOVUOA,COc1cc(C[NH2+]CCO)cc(Br)c1OCc1ccccc1Cl,geom_drugs,True,batch1,1.0,0.0562752671539783,0.1208384782075882,0.7375507354736328
FTJYCGBLYICOGL-UHFFFAOYSA-N,FTJYCGBLYICOGL,COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC,geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.0
FTWWZLHLUCYAEG-UHFFFAOYSA-N,FTWWZLHLUCYAEG,Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0134036503732204,0.1224350780248642,0.0
FUDJAHCMDYNXAS-UHFFFAOYSA-O,FUDJAHCMDYNXAS,OC(c1ccc(Cl)cc1)C(C[NH+]1CCOCC1)c1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.066698782145977
FUDLNKZLVWDZKX-UHFFFAOYSA-N,FUDLNKZLVWDZKX,COc1cc(C)cc(CN2CC=C(c3ccccc3)CC2)c1O,geom_drugs,True,batch1,1.0,0.0442705377936363,0.1474217623472213,0.0
FUNJESBLGUTDHN-FLIBITNWSA-N,FUNJESBLGUTDHN,C=CCN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O,geom_drugs,True,batch1,0.7198113203048706,0.04184240847826,0.0433244779706001,0.3357193171977997
FURUYWAZCWTJAZ-UHFFFAOYSA-N,FURUYWAZCWTJAZ,NC(=O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F,geom_drugs,True,batch1,0.8961308598518372,0.0033904085867106,0.0095667550340294,0.6040780544281006
FUSFHSUJSQCXOU-UHFFFAOYSA-N,FUSFHSUJSQCXOU,Cc1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)no1,geom_drugs,True,batch1,1.0,0.1346208304166793,0.1349224001169204,0.74244624376297
FUUPKHGOBXZVGE-UHFFFAOYSA-N,FUUPKHGOBXZVGE,COc1ccnc(CSC(N)=Nc2cccc(C(F)(F)F)c2)c1,geom_drugs,True,batch1,0.7976417541503906,1.0469161679793617e-06,0.0111292526125907,0.0
FUVNIYWQYXNILN-UHFFFAOYSA-N,FUVNIYWQYXNILN,COc1cccc(C2CCCN2Cc2nc(CC3CC3)no2)c1,geom_drugs,True,batch1,0.9751774072647096,0.0318208336830139,0.1426388323307037,0.0
FUYYVBHOLHFSMO-UHFFFAOYSA-N,FUYYVBHOLHFSMO,CCOC(=O)c1cc(CN2CCOCC2)oc1-c1ccccc1,geom_drugs,True,batch1,0.949233889579773,0.0706461146473884,0.083854928612709,0.4326882660388946
FUZIMXCJPBUMAJ-UHFFFAOYSA-N,FUZIMXCJPBUMAJ,Cc1oc2nc(SCC(=O)NC3CCCCC3)nc(N)c2c1C,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.1764344274997711
FVJAQTANDABOPG-UHFFFAOYSA-N,FVJAQTANDABOPG,CCOC(=O)C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F,geom_drugs,True,batch1,0.5763565301895142,0.0049237478524446,0.0309101268649101,0.2015205919742584
FVJINMCXLORNHK-UHFFFAOYSA-N,FVJINMCXLORNHK,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCC3)cc12,geom_drugs,True,batch1,1.0,0.0145216546952724,0.1430938243865966,0.2520148158073425
FVKYDVOXMWMSIC-UHFFFAOYSA-N,FVKYDVOXMWMSIC,CCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7261679768562317
FVLWQDBKCNOQFW-UHFFFAOYSA-N,FVLWQDBKCNOQFW,COc1cc(CNCCCO)ccc1OCC(=O)NC(C)(C)C,geom_drugs,True,batch1,1.0,0.0739844664931297,0.1349617689847946,0.0
FVUCVOIEWNFBBD-UHFFFAOYSA-N,FVUCVOIEWNFBBD,Cc1cnc(C)c(N2CCC(C(=O)NCc3cccs3)CC2)n1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8766962885856628
FWHDLLWTESTDBL-UHFFFAOYSA-N,FWHDLLWTESTDBL,COc1ccccc1Nc1nc(NCCO)nc(N)c1[N+](=O)[O-],geom_drugs,True,batch1,0.9929835200309752,0.0442295968532562,0.0449674241244792,0.5880970358848572
FWLCPBJHWKXKTR-UHFFFAOYSA-N,FWLCPBJHWKXKTR,COc1cccc(C2(O)CCN(CC(=O)NCC3CC3)CC2)c1,geom_drugs,True,batch1,1.0,0.1047011911869049,0.1060585081577301,0.7374184131622314
FWRUJZWJXWFDSS-UHFFFAOYSA-N,FWRUJZWJXWFDSS,O=C(CSc1nccc(=O)[nH]1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.770141065120697
FWRVALXMNQZUCK-UHFFFAOYSA-N,FWRVALXMNQZUCK,COC(=O)c1ccc(NC(=S)NC2CCc3ccccc32)cc1,geom_drugs,True,batch1,0.7935730814933777,0.0349285714328289,0.0482761450111866,0.6831857562065125
FWSNZBITEXDMTP-UHFFFAOYSA-N,FWSNZBITEXDMTP,CCOC(=O)c1cnc2ccc(Cl)cc2c1N1CCN(C)CC1,geom_drugs,True,batch1,0.7076653242111206,0.0008845051052048,0.0837197005748748,0.1788874715566635
FWZUWJDNCPRULB-UHFFFAOYSA-N,FWZUWJDNCPRULB,CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)NC(C)(C)C)(C2)C3,geom_drugs,True,batch1,0.676061749458313,0.0,0.0,0.2209424078464508
FWZVJGFCJLYIQD-UHFFFAOYSA-O,FWZVJGFCJLYIQD,OC(CN1C2=NCCC[NH+]2c2ccccc21)c1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.0033903394360095,0.0485089607536792,0.242946371436119
FXBUIQXTDRWUKN-UHFFFAOYSA-N,FXBUIQXTDRWUKN,COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0110814264044165,0.1320055425167083,0.2792491018772125
FXCQJWRNGGAQKW-UHFFFAOYSA-N,FXCQJWRNGGAQKW,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCOCC1,geom_drugs,True,batch1,1.0,0.0384642370045185,0.0437749437987804,0.5837854743003845
FZYHFBDNQVKSGL-UHFFFAOYSA-N,FZYHFBDNQVKSGL,COc1ccccc1NC(NC(=O)c1cccnc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.6388198137283325
GABNTBQYCRZXHR-UHFFFAOYSA-N,GABNTBQYCRZXHR,CCOC(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C,geom_drugs,True,batch1,0.8195165395736694,0.0787485092878341,0.1016277447342872,0.9350592494010924
GABWFBWQJSFAOF-UHFFFAOYSA-N,GABWFBWQJSFAOF,O=C(NC(=S)NC1CCCc2ccccc21)c1ccc(F)cc1,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.0
GADVEFHCFCYFLT-UHFFFAOYSA-N,GADVEFHCFCYFLT,N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(F)c1,geom_drugs,True,batch1,0.468513935804367,0.0,0.0,0.0
GAIQFTLQZCZEDW-UHFFFAOYSA-N,GAIQFTLQZCZEDW,CCOC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,1.0,0.0285317413508892,0.0454657115042209,0.3071356117725372
GAKBJPUAVSVXHC-UHFFFAOYSA-N,GAKBJPUAVSVXHC,Cc1ccccc1-n1c(=O)cc(N2CC(C)OC(C)C2)[nH]c1=O,geom_drugs,True,batch1,1.0,0.0147803090512752,0.0448577068746089,0.7929461598396301
GARHYBXCGPZRRG-UHFFFAOYSA-N,GARHYBXCGPZRRG,CCN(CC)CCCNC(=O)Cn1ccc2ccccc2c1=O,geom_drugs,True,batch1,1.0,0.0504536814987659,0.1250668913125991,0.1705422699451446
GARWYNGZYULIQU-UHFFFAOYSA-N,GARWYNGZYULIQU,CSc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8888128995895386
GAWVHTFTDBDBHV-UHFFFAOYSA-N,GAWVHTFTDBDBHV,N#CC(C#N)=C1C(=O)N(CCN2CCCCC2)c2ccccc21,geom_drugs,True,batch1,0.9792460799217224,0.0373754501342773,0.0854688733816146,0.0
GBIPULBTABSEIZ-UHFFFAOYSA-N,GBIPULBTABSEIZ,Cc1ccc(N2CCC(N3CCN(C)C(CCO)C3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0667393803596496,0.0670850276947021,0.6564755439758301
GBNXURRPBVZGAJ-UHFFFAOYSA-N,GBNXURRPBVZGAJ,CSc1nc(SCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3,geom_drugs,True,batch1,0.8495286703109741,0.0003945970383938,0.1371403336524963,0.0
GBOHLOVZXPKZEE-UHFFFAOYSA-N,GBOHLOVZXPKZEE,CN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1,geom_drugs,True,batch1,1.0,0.1283652484416961,0.1413176357746124,0.711761474609375
GBQDATNPQHMCRH-UHFFFAOYSA-N,GBQDATNPQHMCRH,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1,geom_drugs,True,batch1,0.9970521926879884,0.0239628478884696,0.0484720952808856,0.883574366569519
GBQHEKAGZSNEBI-UHFFFAOYSA-N,GBQHEKAGZSNEBI,CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1,geom_drugs,True,batch1,0.6719930768013,0.0203797779977321,0.0463035441935062,0.0
GBRUTJVWVZGMMC-UHFFFAOYSA-N,GBRUTJVWVZGMMC,CN1CCN(c2ccc([N+](=O)[O-])c(Sc3nncn3C)c2)CC1,geom_drugs,True,batch1,1.0,0.1354296207427978,0.1354678273200988,0.3487341105937958
GBUPZVKLPNCAFO-UHFFFAOYSA-N,GBUPZVKLPNCAFO,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2F)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6399975419044495
GCAYBTXVNSFGMD-UHFFFAOYSA-N,GCAYBTXVNSFGMD,CC(C)c1ncc(S(=O)(=O)c2ccc(C(F)(F)F)cn2)c(N)n1,geom_drugs,True,batch1,0.7238799929618835,7.531689760753579e-08,0.0113777155056595,0.0
GCCGWFDURFMKJE-DYTRJAOYSA-N,GCCGWFDURFMKJE,O=C1CCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2477250844240188
GCFVBBMPZROJOD-UHFFFAOYSA-N,GCFVBBMPZROJOD,CCOC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1,geom_drugs,True,batch1,0.8535974025726318,0.0672134608030319,0.0676633790135383,0.558853030204773
GCMRCCNEPIXZQI-UHFFFAOYSA-N,GCMRCCNEPIXZQI,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.3177160918712616
GCQXUSARUMZBOU-UHFFFAOYSA-O,GCQXUSARUMZBOU,OC(CN1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0551799274981021,0.1321902275085449,0.0
GCWBXEZDJQNRGP-UHFFFAOYSA-N,GCWBXEZDJQNRGP,CCOC(=O)c1sc(C)c2c1NC(c1ccc(Cl)cc1)NC2=O,geom_drugs,True,batch1,0.7336087822914124,0.0051733604632318,0.0474028289318084,0.6508655548095703
GCWVFAKIMDGKKD-UHFFFAOYSA-O,GCWVFAKIMDGKKD,CCOC(=O)c1c(C[NH+]2CCCCC2)oc2ccc(OC)cc12,geom_drugs,True,batch1,0.8454599976539612,0.0071495263837277,0.0845377147197723,0.2662739753723144
GCZSPRCNVUIRGE-UHFFFAOYSA-N,GCZSPRCNVUIRGE,COc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.3126867711544037
GDASKSXFXUIWLJ-XYOKQWHBSA-N,GDASKSXFXUIWLJ,CNc1ccc(/C=C2\COc3ccccc3C2=O)cc1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0,0.0,0.6002659201622009
GDDBPZOTARKUGD-UHFFFAOYSA-N,GDDBPZOTARKUGD,C#CCSC1=C(C#N)C(c2cccs2)C(C(=O)OCC)=C(C)N1,geom_drugs,True,batch1,0.7676295638084412,0.0204302854835987,0.0482049472630023,0.6003230810165405
GDDBWHHEAMEJDJ-UHFFFAOYSA-N,GDDBWHHEAMEJDJ,Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1,geom_drugs,True,batch1,0.8154478669166565,0.0,0.0,0.4107659161090851
GDMHTUBGWVQHLB-UHFFFAOYSA-N,GDMHTUBGWVQHLB,COc1ccccc1C(=O)NNC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.9400109648704528
GDPXBSCTYUQYPG-LVZFUZTISA-N,GDPXBSCTYUQYPG,CC(=O)CN1Cc2ccccc2/C1=N\C(=O)Nc1ccccc1,geom_drugs,True,batch1,0.8195165395736694,0.0088582281023263,0.0795488283038139,0.0
GDSOBXXXSLNMFT-UHFFFAOYSA-O,GDSOBXXXSLNMFT,COc1cc(C[NH2+]Cc2cc(OC)ccc2OC)cc(OC)c1,geom_drugs,True,batch1,0.949233889579773,0.0305038951337337,0.1542538553476333,0.0
GDTPBBFFIZMIJF-UHFFFAOYSA-N,GDTPBBFFIZMIJF,CN(C)CCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,geom_drugs,True,batch1,0.4466391503810882,0.0020685573108494,0.1392386108636856,0.0187238585203886
GDUJMGMGOGAWPE-UHFFFAOYSA-N,GDUJMGMGOGAWPE,CC(C(=O)NC1CCCC1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0155902402475476,0.1404269784688949,0.2624536454677582
GDYUVHBMFVMBAF-LIRRHRJNSA-O,GDYUVHBMFVMBAF,COc1cccc(C(=O)CC[NH2+][C@@H](C)[C@H](O)c2ccccc2)c1,geom_drugs,True,batch1,1.0,0.1217982843518257,0.1376190930604934,0.5238605737686157
GEBRCWZLWQDTQY-UHFFFAOYSA-N,GEBRCWZLWQDTQY,Cc1oc(-c2ccoc2)nc1CN(CC1CCC(=O)N1)C(C)C,geom_drugs,True,batch1,0.6938678622245789,0.020242154598236,0.1336585730314254,0.2614390552043915
GEDXHXLJVUDZJO-UHFFFAOYSA-N,GEDXHXLJVUDZJO,COc1cccc(NC(=S)NN=C2CCC(C(C)(C)C)CC2)c1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.3233193159103393
GELJTSWDEGFLTL-UHFFFAOYSA-N,GELJTSWDEGFLTL,CCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.1350612491369247,0.1353138089179992,0.7747939825057983
GESPEPJVFKAUSI-UHFFFAOYSA-N,GESPEPJVFKAUSI,CC(C)c1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7957403063774109
GEYCOTKXBUTNQD-UHFFFAOYSA-N,GEYCOTKXBUTNQD,Nn1cnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.5378661155700684
GFFXJJHHJSRMJH-UHFFFAOYSA-N,GFFXJJHHJSRMJH,CN(C)c1nc(N(C)C)nc(N(C#N)Cc2ccc(Cl)cc2)n1,geom_drugs,True,batch1,1.0,0.0244644694030284,0.0482829920947551,0.374973863363266
GFIFVSYOSVMMOA-UHFFFAOYSA-N,GFIFVSYOSVMMOA,O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(Br)c(Br)[nH]1,geom_drugs,True,batch1,1.0,0.0,0.0,0.448513925075531
GFNBQEKONMOENK-UHFFFAOYSA-N,GFNBQEKONMOENK,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2)c1,geom_drugs,True,batch1,0.7716982960700989,0.0439982041716575,0.0476657636463642,0.3413719534873962
GFTPUBDHAOERER-UHFFFAOYSA-N,GFTPUBDHAOERER,CC1CN(c2cc(=O)n(-c3cccc(Br)c3)c(=O)[nH]2)CC(C)O1,geom_drugs,True,batch1,1.0,0.0155185861513018,0.0439115539193153,0.1661612689495086
GGHHRCYBIUNDLA-KYUVICOMSA-N,GGHHRCYBIUNDLA,CCCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(N)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.4436784088611603
GGOJHDVZKAYHEJ-UHFFFAOYSA-N,GGOJHDVZKAYHEJ,O=C(CSc1nnc(NCc2ccccc2)s1)N1CCOCC1,geom_drugs,True,batch1,0.598231315612793,0.0,0.0,0.0
GGQVTTAQLILKDI-UHFFFAOYSA-N,GGQVTTAQLILKDI,CC12CN(NC(=O)c3ccccc3F)C3(C#N)CC1CCC23C,geom_drugs,True,batch1,0.7964256405830383,0.0,0.0,0.5979800224304199
GGXKWVWZWMLJEH-UHFFFAOYSA-N,GGXKWVWZWMLJEH,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,geom_drugs,True,batch1,0.8714034557342529,0.0046604997478425,0.0420679599046707,0.2819480895996094
GHCCBWMZKJQGLS-OAHLLOKOSA-N,GHCCBWMZKJQGLS,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1CN1CCCC1,geom_drugs,True,batch1,1.0,0.0780565440654754,0.1185732558369636,0.4255692660808563
GHCCBWMZKJQGLS-UHFFFAOYSA-N,GHCCBWMZKJQGLS,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1,geom_drugs,True,batch1,1.0,0.0468348935246467,0.1211285591125488,0.2306239455938339
GHCHQARBGJOQFS-UHFFFAOYSA-N,GHCHQARBGJOQFS,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0854805260896682,0.1240627020597457,0.3567868769168854
GHCVYILDDNHSNH-ZPHPHTNESA-N,GHCVYILDDNHSNH,Cc1ccc(N2C(=O)CS/C2=N\C(=S)Nc2ccccc2)cc1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.4294747710227966
GHDDGGYPMOXAHS-UHFFFAOYSA-N,GHDDGGYPMOXAHS,CCOC(=O)C1CCN(c2c(NCCC(C)C)c(=O)c2=O)CC1,geom_drugs,True,batch1,1.0,0.0184457227587699,0.0454074442386627,0.0
GHESIEOXDYPDSC-UHFFFAOYSA-N,GHESIEOXDYPDSC,COCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,geom_drugs,True,batch1,0.7716982960700989,0.0129848299548029,0.0548447854816913,0.4000520706176758
GHHBOEVYGHHKAY-UHFFFAOYSA-N,GHHBOEVYGHHKAY,CCSC1=C(C#N)C2(CCCCC2)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0061269761063158
GHIBWRMRRBOMMA-KRWDZBQOSA-N,GHIBWRMRRBOMMA,CC(C)C[C@@H](CO)N1CCN(Cc2ccc(Br)cc2)CCC1=O,geom_drugs,True,batch1,1.0,0.1109032183885574,0.124621532857418,0.7233104109764099
GHJVYJDVXCSCKT-UHFFFAOYSA-N,GHJVYJDVXCSCKT,CC(C)CN1CCN(Cc2nc3ccccc3s2)CC1CCO,geom_drugs,True,batch1,1.0,0.0570745728909969,0.089416392147541,0.605552077293396
GHKXGQLUNORSBI-CAPFRKAQSA-N,GHKXGQLUNORSBI,COc1ccccc1N/N=C(\C(C)=O)C(=S)Nc1ccccc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.4897071719169616
GHMAZSADYOAIQY-UHFFFAOYSA-N,GHMAZSADYOAIQY,CSc1ccc(C2C3(C#N)C(N)=NC4(OCCO4)C23C#N)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
GHNGTFHFZDQJHV-UHFFFAOYSA-N,GHNGTFHFZDQJHV,O=C(c1ccc(Br)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,1.0,0.0422081053256988,0.1852405965328216,0.6630777716636658
GHOFCLHZVHUIDP-KPSZGOFPSA-N,GHOFCLHZVHUIDP,C/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1ccc(O)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
GHSDZGAZZXDBDK-UHFFFAOYSA-N,GHSDZGAZZXDBDK,O=C(NCCCN1CCOCC1)C(=O)NCc1ccccc1Cl,geom_drugs,True,batch1,0.9589627385139464,0.018932556733489,0.0675083473324775,0.1984421759843826
GHYNVHHGNITEER-DJKKODMXSA-N,GHYNVHHGNITEER,COc1cccc(/C=N/NC(N)=S)c1OCc1cccc(Cl)c1,geom_drugs,True,batch1,0.8333140015602112,0.0,0.0,0.293803721666336
GHZWNJIPMIOKHI-UHFFFAOYSA-N,GHZWNJIPMIOKHI,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.0
GIARZSALMUOKQS-UHFFFAOYSA-N,GIARZSALMUOKQS,CCCCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21,geom_drugs,True,batch1,0.7020052075386047,0.0,0.0,0.208900898694992
GICLVULQWFFDEX-UHFFFAOYSA-N,GICLVULQWFFDEX,CC12CN(NC(=O)c3ccc(Cl)cc3)C3(C#N)CC1CCC23C,geom_drugs,True,batch1,1.0,0.0,0.0,0.4333918988704681
GIHUFWCTOZJUSI-UHFFFAOYSA-N,GIHUFWCTOZJUSI,COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1Br,geom_drugs,True,batch1,0.8487329483032227,0.0,0.0,0.4661577939987182
GIJQRLMBNAHVIZ-UHFFFAOYSA-N,GIJQRLMBNAHVIZ,CCCCCc1c(C)nc(N2CCc3ccccc3C2)[nH]c1=O,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.3441960215568542
GIJXKZJWITVLHI-PMOLBWCYSA-O,GIJXKZJWITVLHI,C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch1,1.0,0.0572336576879024,0.1279378980398178,0.0
GIJXKZJWITVLHI-UHFFFAOYSA-O,GIJXKZJWITVLHI,C[NH+]1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch1,1.0,0.0910221487283706,0.1306966543197631,0.4433174133300781
GIJXKZJWITVLHI-YOFSQIOKSA-N,Benztropine,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,labeled,True,batch0|batch1,1.0,0.0572336576879024,0.1279378980398178,0.0
GIKLLZIRTRLDOU-UHFFFAOYSA-N,GIKLLZIRTRLDOU,NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8101535439491272
GINUNSDDYUXGBV-UHFFFAOYSA-N,GINUNSDDYUXGBV,S=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3049392998218536
GITFNMZGMQLGOX-UHFFFAOYSA-N,GITFNMZGMQLGOX,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NCC2,geom_drugs,True,batch1,0.5722878575325012,0.0031229106243699,0.1447876244783401,0.0
GITNUAYFCLMUPR-LCYFTJDESA-N,GITNUAYFCLMUPR,CN1/C(=C\C=C2C(=O)NC(=O)NC2=O)C(C)(C)c2ccccc21,geom_drugs,True,batch1,0.6938678622245789,0.0219082962721586,0.0430659800767898,0.72893226146698
GIUYDMLIDDBHDC-UHFFFAOYSA-N,GIUYDMLIDDBHDC,CCOc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.7136676907539368
GIWJBXDWEIKPAK-UHFFFAOYSA-N,GIWJBXDWEIKPAK,COc1ccccc1N1CN(CCc2ccccc2)CNC1=S,geom_drugs,True,batch1,1.0,0.0,0.0,0.6085443496704102
GJEGMRJNCYACLS-XSFVSMFZSA-N,GJEGMRJNCYACLS,COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)cc1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.215040236711502
GJEPFNGOMIWOHX-UHFFFAOYSA-N,GJEPFNGOMIWOHX,Nc1ccccc1SC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
GJJUIEDKDMPUJQ-UHFFFAOYSA-N,GJJUIEDKDMPUJQ,O=C(Nc1ccccc1)N1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0745318830013275,0.0752084776759147,0.4506068229675293
GJOUQGPKJDBKFQ-UHFFFAOYSA-N,GJOUQGPKJDBKFQ,CCCCOc1ccc(-c2c(C#N)c(N)[nH]c(=S)c2C#N)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
GJRPTEZZYDDVJF-UHFFFAOYSA-N,GJRPTEZZYDDVJF,COc1ccc(CCC(C)NCCc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch1,1.0,0.0213271435350179,0.1342630833387375,0.0
GJSVBDIJGKQRAB-UHFFFAOYSA-N,GJSVBDIJGKQRAB,OCC1(CC2CCCCO2)CCN(Cc2cccc(O)c2)CC1,geom_drugs,True,batch1,1.0,0.0180542711168527,0.1349943280220031,0.9894661903381348
GJVDYXXRRVDGED-UHFFFAOYSA-N,GJVDYXXRRVDGED,Cc1c(C(O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C,geom_drugs,True,batch1,1.0,0.0521874167025089,0.1087768971920013,0.0
GJYMILHSJIZOBD-UHFFFAOYSA-N,GJYMILHSJIZOBD,CN(C)C1(CNC(=O)c2ccc(S(C)(=O)=O)cc2)CCCCC1,geom_drugs,True,batch1,0.6979365348815918,0.0015053598908707,0.1004239693284034,0.0
GJZBUNDRCJEECE-UHFFFAOYSA-N,GJZBUNDRCJEECE,CSc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2228356897830963
GJZFJSQYYRPXGL-UHFFFAOYSA-N,GJZFJSQYYRPXGL,CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,geom_drugs,True,batch1,0.7498234510421753,2.1535817573692384e-09,0.0112023288384079,0.0
GKDUYXVSKICLPV-UHFFFAOYSA-N,GKDUYXVSKICLPV,COc1cc(NC(=S)N2CCC(C(N)=O)CC2)c(OC)cc1Cl,geom_drugs,True,batch1,0.7498234510421753,0.0,0.0,0.494350403547287
GKGCLPKLLFABEQ-UHFFFAOYSA-N,GKGCLPKLLFABEQ,CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4042994081974029
GKMOLWLDSYCZBV-UHFFFAOYSA-N,GKMOLWLDSYCZBV,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1C,geom_drugs,True,batch1,1.0,0.0165753811597824,0.0428652241826057,0.4386864304542541
GKQPUWDIRKTEGS-UHFFFAOYSA-N,GKQPUWDIRKTEGS,CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1N,geom_drugs,True,batch1,0.7721186280250549,0.002944910665974,0.0116447946056723,0.9028920531272888
GLBHOFDFQYITJT-UHFFFAOYSA-N,GLBHOFDFQYITJT,NC(=O)c1oc2ccc(Cl)cc2c1NC(=O)CN1CCOCC1,geom_drugs,True,batch1,0.8292453289031982,0.0,0.0,0.2929154932498932
GLBZPJVELAFNCT-UHFFFAOYSA-N,GLBZPJVELAFNCT,CC1CCCN(c2ccc(C(=O)NCc3ccccc3)cn2)C1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
GLEPTLUYSWJKQZ-GZTJUZNOSA-N,GLEPTLUYSWJKQZ,CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(O)c1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.1709480136632919
GLSDNNXBOJAKNR-UHFFFAOYSA-N,GLSDNNXBOJAKNR,COC(=O)Cc1ccc(NC(=S)NCc2ccccc2Cl)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0409999825060367,0.0432672724127769,0.425374835729599
GLVPLWRRRYYGLH-UHFFFAOYSA-N,GLVPLWRRRYYGLH,Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0552656054496765,0.1324084401130676,0.2719021737575531
GLVYBESKBNVJPG-UHFFFAOYSA-N,GLVYBESKBNVJPG,CCOC(=O)N1CCN(C(=S)Nc2ccccc2C(C)C)CC1,geom_drugs,True,batch1,0.927359104156494,0.0265220664441585,0.0455646440386772,0.3294585347175598
GMAAOHUBPTUOMJ-IBGZPJMESA-N,GMAAOHUBPTUOMJ,S=C1NC[C@H](CC2CCCCC2)N1CCCCC1CCCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
GMDOCSOSEKSTBI-UHFFFAOYSA-N,GMDOCSOSEKSTBI,Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)nc1,geom_drugs,True,batch1,1.0,0.1289084404706955,0.1390779465436935,0.6921252012252808
GMGNANMGPWIVKE-UHFFFAOYSA-O,GMGNANMGPWIVKE,COc1ccc(C[NH+]2CCCC(C(=O)N3CCCCC3)C2)cc1,geom_drugs,True,batch1,1.0,0.1282932460308075,0.1429937332868576,0.4406262636184692
GMLUXTKWFLFVSC-UHFFFAOYSA-N,GMLUXTKWFLFVSC,CCC(c1nnnn1C(C)(C)C)N1CCN(C2CCCC2)CC1,geom_drugs,True,batch1,1.0,0.057388849556446,0.1212662309408187,0.0
GMNQAXKPMOKEQB-UHFFFAOYSA-N,GMNQAXKPMOKEQB,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(CCO)CC1,geom_drugs,True,batch1,1.0,0.0220009386539459,0.0502751134335994,0.676598310470581
GMPLOOLHAGMQNY-UHFFFAOYSA-O,GMPLOOLHAGMQNY,CCC(C)N1CC[NH+](S(=O)(=O)c2ccc3ccccc3c2)CC1,geom_drugs,True,batch1,1.0,0.0239423960447311,0.0867687910795211,0.0
GMROWGUIVLEKNK-UHFFFAOYSA-N,GMROWGUIVLEKNK,O=C(Nc1ccon1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6486750245094299
GMRXOQBEWLZGKU-UHFFFAOYSA-N,GMRXOQBEWLZGKU,COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1cccs1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4765706360340118
GMTHOXWTXWHIRE-UHFFFAOYSA-N,GMTHOXWTXWHIRE,CCOc1ccccc1C1C(C#N)=C(N)Oc2n[nH]c(CC)c21,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.5596898794174194
GMXCPICUQAIGAX-UHFFFAOYSA-O,GMXCPICUQAIGAX,CN(C)c1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)cc1,geom_drugs,True,batch1,0.94516521692276,0.0028483488131314,0.0056473989970982,0.5560722947120667
GNCZMFXFSSQLQG-UHFFFAOYSA-N,GNCZMFXFSSQLQG,CCN(CC)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,geom_drugs,True,batch1,1.0,0.0144962053745985,0.097939021885395,0.4625260531902313
GNDYSBAGESYCAI-UHFFFAOYSA-N,GNDYSBAGESYCAI,Cn1cc(Cl)c(/C(N)=N/OC(=O)c2ccccc2C(F)(F)F)n1,geom_drugs,True,batch1,0.7336087822914124,0.0008506362792104,0.0299975704401731,0.0470707342028617
GNGWQVDOLRTWEC-UHFFFAOYSA-N,GNGWQVDOLRTWEC,O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1nccs1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7875439524650574
GNJPDUUQEVQLMQ-UHFFFAOYSA-N,GNJPDUUQEVQLMQ,CC(C)c1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,geom_drugs,True,batch1,1.0,0.0,0.0,0.1836692988872528
GNTBEAGZPGSNGE-UHFFFAOYSA-N,GNTBEAGZPGSNGE,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,geom_drugs,True,batch1,0.8535974025726318,0.0731567665934562,0.0737425088882446,0.0
GNWLBRSNKKMSHR-UZYVYHOESA-N,GNWLBRSNKKMSHR,CC(=O)/C(=N/Nc1ccc(Br)cc1)N1CCCc2ccccc21,geom_drugs,True,batch1,0.8227894902229309,0.0,0.0,0.2148111462593078
GOCLQSRVVHWQBF-UHFFFAOYSA-N,GOCLQSRVVHWQBF,CN1CCc2nc(NC(=O)COc3ccc(C#N)cc3)sc2C1,geom_drugs,True,batch1,0.8454599976539612,0.1365111917257309,0.1503224819898605,0.8284121155738831
GOEDYSIPUGJTMJ-UHFFFAOYSA-N,GOEDYSIPUGJTMJ,NS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.6123715043067932
GOEFLBKCHXNCCU-UHFFFAOYSA-N,GOEFLBKCHXNCCU,Fc1cc(F)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.0
GPBFZKRYHPAAEF-UHFFFAOYSA-N,GPBFZKRYHPAAEF,CCOc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)cc1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.50151127576828
GPFXAXIDOYTPCR-UHFFFAOYSA-N,GPFXAXIDOYTPCR,COc1ccc(N2C(=O)c3ccccc3NC23CCCC3)cc1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0
GPHJNNLPPDOBQZ-UHFFFAOYSA-N,GPHJNNLPPDOBQZ,Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCCCC2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
GPJLJTOXKYVIPJ-UBKPWBPPSA-N,GPJLJTOXKYVIPJ,COc1cccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1OC,geom_drugs,True,batch1,0.59416264295578,0.0155218858271837,0.0528587102890014,0.8307688236236572
GPLBESUAVIJVAO-UHFFFAOYSA-N,GPLBESUAVIJVAO,CCCCn1c(CN2CCN(CCO)CC2)nc2ccccc21,geom_drugs,True,batch1,0.9232904314994812,0.0218827538192272,0.127115398645401,0.0
GPNQMDLKARMLTR-UHFFFAOYSA-N,GPNQMDLKARMLTR,CC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1,geom_drugs,True,batch1,1.0,0.0590666159987449,0.121252417564392,0.2914885282516479
GPOVXGHECNCLEZ-UHFFFAOYSA-N,GPOVXGHECNCLEZ,Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2,geom_drugs,True,batch1,1.0,0.1024846658110618,0.1090160012245178,0.6678985357284546
GPTOJUBVJNTQAA-UHFFFAOYSA-O,GPTOJUBVJNTQAA,COc1ccc(CCNC(=O)C[NH2+]CC2CCCO2)cc1OC,geom_drugs,True,batch1,0.9711086750030518,0.0732373967766761,0.141894519329071,0.3634543716907501
GPZPZGUHULWJHF-UHFFFAOYSA-O,GPZPZGUHULWJHF,CC[NH+](CC)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,0.7976417541503906,0.0001343142212135,0.1175525933504104,0.1368690878152847
GPZSWRSLVKGCCV-UHFFFAOYSA-N,GPZSWRSLVKGCCV,COc1ccc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc1,geom_drugs,True,batch1,0.7676295638084412,0.0,0.0,0.6163398027420044
GQCKADKZLXLDFE-UHFFFAOYSA-N,GQCKADKZLXLDFE,CN1CCN(c2ccccc2NC(=O)c2ccccc2F)CC1,geom_drugs,True,batch1,0.7704821825027466,0.0029456096235662,0.1346973329782486,0.0
GQDUMIRAQHZBEV-CMDGGOBGSA-N,GQDUMIRAQHZBEV,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.1004499867558479
GQFUPFFSXYFHBP-UHFFFAOYSA-N,GQFUPFFSXYFHBP,Cc1ccc(Cl)cc1N1CCN(C(=S)NCc2ccco2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5403266549110413
GQMCJLIOCLNLLS-UHFFFAOYSA-N,GQMCJLIOCLNLLS,Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.1015285402536392,0.1612889766693115,0.495698481798172
GQTJCULGXVQYFK-UHFFFAOYSA-O,GQTJCULGXVQYFK,CN1CC[NH+](CCOc2ccc(Cc3ccccc3)cc2)CC1,geom_drugs,True,batch1,1.0,0.0160110518336296,0.1341948360204696,0.0
GRGCIXBVOBPHDV-UHFFFAOYSA-N,GRGCIXBVOBPHDV,COc1c(F)c(F)c(C(=O)O)c(Nc2cc(C)cc(C)c2)c1F,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
GRIAZRCYPXFJJF-UHFFFAOYSA-N,GRIAZRCYPXFJJF,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch1,0.9410965442657472,0.0,0.0,0.0739634335041046
GRLAGQYJKREIPF-HMMYKYKNSA-N,GRLAGQYJKREIPF,COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0765339583158493,0.1366190463304519,0.3313495218753814
GRORFTPGAGTHHN-UHFFFAOYSA-N,GRORFTPGAGTHHN,CCOc1ccc(C(=O)CC(NCc2cccs2)C(=O)O)cc1,geom_drugs,True,batch1,1.0,0.1189288198947906,0.1363053917884826,0.7438437342643738
GROYEINAZFULNR-UHFFFAOYSA-N,GROYEINAZFULNR,CN(CC(=O)NCCc1ccc(F)cc1)Cc1cccc(Cl)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0569979548454284
GRPDASVKOJOMHR-XDHOZWIPSA-N,GRPDASVKOJOMHR,C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(O)cc1O,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.7444403767585754
GRQGYFLPOJDQAT-UHFFFAOYSA-N,GRQGYFLPOJDQAT,CNC(=S)NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl,geom_drugs,True,batch1,0.9946349859237672,0.0,0.0,0.2684937715530395
GRWZIYVVMDBSHH-UHFFFAOYSA-N,GRWZIYVVMDBSHH,C=CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.4496656954288482
GSAINKDJWMWPIU-UHFFFAOYSA-N,GSAINKDJWMWPIU,CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.5154485702514648
GSAWCAVIHFXXOC-UHFFFAOYSA-N,GSAWCAVIHFXXOC,COc1cc(NC(=O)CN2CCCCC2C)c(C)cc1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0409709364175796,0.0762154832482338,0.3760529160499573
GSCLYENJLCBDHA-UHFFFAOYSA-N,GSCLYENJLCBDHA,COc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1OC,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.1400178670883178
GSGVDKOCBKBMGG-UHFFFAOYSA-N,GSGVDKOCBKBMGG,CSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1,geom_drugs,True,batch1,0.8973469734191895,0.0256191901862621,0.0528535321354866,0.0
GSKHOQBJOCBFOO-UHFFFAOYSA-O,GSKHOQBJOCBFOO,Cc1cc(C)c(C)c(OCCOCC[NH2+]Cc2ccccc2)c1,geom_drugs,True,batch1,0.8235852122306824,0.0147549528628587,0.1512121707201004,0.0301185194402933
GSOUUANVMSLDCW-UHFFFAOYSA-N,GSOUUANVMSLDCW,S=C(NCc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.326200932264328
GSTJWGMBSGMGDU-UHFFFAOYSA-N,GSTJWGMBSGMGDU,OC(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3493087887763977
GSWWKMKEEYPCBQ-UHFFFAOYSA-N,GSWWKMKEEYPCBQ,Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
GSYIESJGLLVARB-UHFFFAOYSA-N,GSYIESJGLLVARB,O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.2855652272701263
GTBFSKHLGOJJIX-UHFFFAOYSA-N,GTBFSKHLGOJJIX,CCOC(=O)Cc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,0.6241747736930847,0.0189570877701044,0.0437843389809131,0.691794216632843
GTKHNHAARGWYPM-UHFFFAOYSA-N,GTKHNHAARGWYPM,COc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,geom_drugs,True,batch1,1.0,0.015722831711173,0.1216318532824516,0.2180426865816116
GTSASAUBHDREEL-UHFFFAOYSA-N,GTSASAUBHDREEL,O=C(CN1CC(=O)Nc2ccccc21)Nc1ccc(F)c(F)c1,geom_drugs,True,batch1,0.6955043077468872,0.0,0.0,0.1981261074542999
GTXRYNJLGGSVNC-DHZHZOJOSA-N,GTXRYNJLGGSVNC,Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccccn1)S(=O)(=O)N2C,geom_drugs,True,batch1,0.7198113203048706,0.0,0.0,0.1730103939771652
GTYKXMLYMBFQOT-UHFFFAOYSA-N,GTYKXMLYMBFQOT,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3220334947109222
GUEQNBQXPIJJTA-KPKJPENVSA-N,GUEQNBQXPIJJTA,CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.0346579253673553
GUHDXDYYMJJFSK-UHFFFAOYSA-N,GUHDXDYYMJJFSK,CCN1CCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch1,1.0,0.0678888410329818,0.0799799934029579,0.3755676448345184
GULBYXPBXHDDPH-UHFFFAOYSA-N,GULBYXPBXHDDPH,CSCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.0
GUNTYJJLBHRZRN-UHFFFAOYSA-N,GUNTYJJLBHRZRN,Cc1ccc(Cl)cc1NC(=O)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,0.8333140015602112,0.0,0.0,0.4266240894794464
GUPFTQZXYCJXSL-UHFFFAOYSA-N,GUPFTQZXYCJXSL,N#CC1=C(N)N(c2ccccc2)C(c2ccco2)C1(C#N)C#N,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.0457281246781349
GUWKGIOTRJNXFH-UHFFFAOYSA-N,GUWKGIOTRJNXFH,Cc1cc(Cl)ccc1OCCNC(=S)NC(=O)c1cccnc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1358268857002258
GVIMNJUKXDDWJJ-UHFFFAOYSA-O,GVIMNJUKXDDWJJ,O=S(=O)(c1ccc(Cl)cc1)[NH+]1CCN(Cc2ccncc2)CC1,geom_drugs,True,batch1,1.0,0.0338959246873855,0.1299101114273071,0.0
GVIWAKJEPAZODG-UHFFFAOYSA-N,GVIWAKJEPAZODG,CCOC(=O)N1CCN(CC(=O)c2ccc(O)c(C)c2O)CC1,geom_drugs,True,batch1,1.0,0.0202911458909511,0.045119285583496,0.408403217792511
GVLOYUUIHWNJRZ-UHFFFAOYSA-N,GVLOYUUIHWNJRZ,CCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch1,0.927359104156494,0.004639028571546,0.0429302975535392,0.3500964939594269
GVNZLYFYJCAWNL-UHFFFAOYSA-N,GVNZLYFYJCAWNL,COc1ccccc1NC(=O)NNC(=O)CCN1CCOCC1,geom_drugs,True,batch1,0.94516521692276,0.0751707255840301,0.0754317343235015,0.4320625066757202
GVOSQNOQDRSVLN-UHFFFAOYSA-N,GVOSQNOQDRSVLN,NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.1303921788930893,0.1336487978696823,0.0
GVXKPLWVYHDZKI-UHFFFAOYSA-N,GVXKPLWVYHDZKI,COC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1,geom_drugs,True,batch1,1.0,0.003358160611242,0.0474831983447074,0.7178844213485718
GVXXZPUTQRNAIS-UHFFFAOYSA-N,GVXXZPUTQRNAIS,Cn1c(N)c(C(=O)COC(=O)c2ccccn2)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.8195165395736694,0.0441593304276466,0.0443400219082832,0.6376175284385681
GWCHQODGUMSQSG-RQZCQDPDSA-N,GWCHQODGUMSQSG,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7663475871086121
GWCPOHKULPAWSH-VQHVLOKHSA-N,GWCPOHKULPAWSH,COc1ccc(/C=C/C(=O)NC(=S)N2CCCCC2)cc1OC,geom_drugs,True,batch1,1.0,0.0,0.0,0.1773531883955001
GWIRRNFSUJZBFW-UHFFFAOYSA-O,GWIRRNFSUJZBFW,CCCCOc1ccc(NC(=O)CN2CC[NH+](CC)CC2)cc1,geom_drugs,True,batch1,0.7457547783851624,0.0100124105811119,0.1325815320014953,0.0
GWMNQEGPDDKPAC-UHFFFAOYSA-O,GWMNQEGPDDKPAC,O=C(CN1C2=NCCC[NH+]2c2ccccc21)c1cccc(Br)c1,geom_drugs,True,batch1,1.0,0.0021845300216227,0.0507282018661499,0.1629204005002975
GWQATKMORMFLGC-UHFFFAOYSA-N,GWQATKMORMFLGC,CC1CC1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch1,0.7498234510421753,0.0003690398298203,0.0113679151982069,0.4408442676067352
GWRVJHITAPZRIE-OMCISZLKSA-N,GWRVJHITAPZRIE,COc1cc(/C=N/N=C(\N)c2nonc2N)cc(OC)c1OC,geom_drugs,True,batch1,0.6679243445396423,0.0,0.0,0.5865548849105835
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HBMNUHXPDAGUEP-UHFFFAOYSA-N,HBMNUHXPDAGUEP,CCOC(=O)c1[nH]c2ccc(F)cc2c1N=NN1CCSCC1,geom_drugs,True,batch1,0.7185952067375183,0.0097934026271104,0.0463392995297908,0.4311449229717254
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HBXJKSNXKQQQEV-UHFFFAOYSA-N,HBXJKSNXKQQQEV,CCCCc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.3037650287151336
HBYDRUIVLZFKPU-UHFFFAOYSA-N,HBYDRUIVLZFKPU,COc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.3368116021156311
HCBMNPMSRNSBCM-UHFFFAOYSA-N,HCBMNPMSRNSBCM,COC(=O)CCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,geom_drugs,True,batch1,0.6679243445396423,0.0217467118054628,0.0437676534056663,0.2330869883298874
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HCRKCZRJWPKOAR-JTQLQIEISA-N,HCRKCZRJWPKOAR,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,geom_drugs,True,batch1,0.3209904432296753,0.0020966702140867,0.1415503919124603,0.0
HCRKCZRJWPKOAR-UHFFFAOYSA-N,HCRKCZRJWPKOAR,CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,geom_drugs,True,batch1,0.3209904432296753,0.0020966702140867,0.1415503919124603,0.0
HCRRTQNOVXIKJR-UHFFFAOYSA-N,HCRRTQNOVXIKJR,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.6177784204483032
HCVSVMKBZZBYHE-UHFFFAOYSA-N,HCVSVMKBZZBYHE,CCCN1CCC(NC(=S)Nc2ccc(OC)c(OC)c2)CC1,geom_drugs,True,batch1,1.0,0.1177426874637603,0.120486631989479,0.8691098093986511
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HEEKRHBZNRMUKY-UHFFFAOYSA-N,HEEKRHBZNRMUKY,CCOc1ccc2nc(NC(=O)CN3CCN(C)CC3)sc2c1,geom_drugs,True,batch1,0.9929835200309752,0.00866374745965,0.137032926082611,0.0
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HFBVLGXCYLGKMD-UHFFFAOYSA-O,HFBVLGXCYLGKMD,C[NH+](CC#CCC(c1ccccc1)c1ccccc1)C(C)(C)C,geom_drugs,True,batch1,1.0,0.0554261021316051,0.1152462512254715,0.1156711280345916
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HFLSQYPKZBSDSP-UHFFFAOYSA-N,HFLSQYPKZBSDSP,Cc1ccc(-n2c(O)c(C=NCCN(C)C)c(=O)[nH]c2=O)cc1,geom_drugs,True,batch1,0.9410965442657472,0.0413162894546985,0.0826945155858993,0.2436325252056121
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HFTVWNOYWXDWPI-UHFFFAOYSA-N,HFTVWNOYWXDWPI,CCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7484126687049866
HFZHYZXUZHFTIT-UHFFFAOYSA-N,HFZHYZXUZHFTIT,NC(=O)C1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1,geom_drugs,True,batch1,1.0,0.0935779064893722,0.1219661459326744,0.5193870663642883
HGDNWKPTFDQVEL-UHFFFAOYSA-N,HGDNWKPTFDQVEL,COCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,geom_drugs,True,batch1,0.8413913249969482,0.0169218629598617,0.0429986119270324,0.3085896372795105
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HGIXOWRTMNJUDI-INIZCTEOSA-N,HGIXOWRTMNJUDI,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1,geom_drugs,True,batch1,1.0,0.0055741085670888,0.0455897822976112,0.2877241671085357
HGIXOWRTMNJUDI-MRXNPFEDSA-N,HGIXOWRTMNJUDI,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1,geom_drugs,True,batch1,0.9711086750030518,0.0042754290625452,0.0444919131696224,0.1687468886375427
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HGWKOWHSFFTYKL-UHFFFAOYSA-N,HGWKOWHSFFTYKL,CC(NC1CCCC1)C(=O)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch1,0.7457547783851624,0.000220382848056,0.1291704028844833,0.0017135873204097
HHCYXGOOQOFQMJ-UHFFFAOYSA-N,HHCYXGOOQOFQMJ,COc1ccc2c(C(=O)CN3CCN(CCO)CC3)c[nH]c2c1,geom_drugs,True,batch1,1.0,0.0772861167788505,0.1263051480054855,0.4118240475654602
HHJYZGFVBHQGOK-UHFFFAOYSA-N,HHJYZGFVBHQGOK,Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCCC3,geom_drugs,True,batch1,1.0,0.0556311905384063,0.0798871964216232,0.394243836402893
HHKGGEHCONDXJB-KEYYUXOJSA-N,HHKGGEHCONDXJB,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C)[C@@H]1CCCO,geom_drugs,True,batch1,1.0,0.0884489864110946,0.1387906819581985,0.7053869366645813
HHMQCIUDGARMHE-UHFFFAOYSA-N,HHMQCIUDGARMHE,Cc1ccc(C)c(N2CN(CCC3=CCCCC3)CNC2=S)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3933602273464203
HHNLAFPJZMKBRQ-VKAVYKQESA-N,HHNLAFPJZMKBRQ,C/C(NCc1cccnc1)=C(\C#N)C(=O)NCc1ccccc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.3933649063110351
HHOYBXOKKGMZTI-UHFFFAOYSA-N,HHOYBXOKKGMZTI,Nc1c(C(=O)OCC(=O)NCc2ccccc2)[nH]c(=O)[nH]c1=O,geom_drugs,True,batch1,0.86733478307724,0.0361241213977336,0.0437535047531127,0.7956681847572327
HHXZJVFGMGHRIH-XYOKQWHBSA-N,HHXZJVFGMGHRIH,C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch1,1.0,0.0,0.0,0.7318830490112305
HIIIFEYSGNFUPQ-UHFFFAOYSA-N,HIIIFEYSGNFUPQ,CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc(C)c1C,geom_drugs,True,batch1,0.6719930768013,0.0283970721065998,0.0376531668007373,0.3247571289539337
HIILCDDOBKOGHX-UHFFFAOYSA-O,HIILCDDOBKOGHX,O=C(CN1CC[NH+](C2CCCCC2)CC1)Nc1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.1049559414386749,0.1169774308800697,0.717758297920227
HIRSGRKIBRGGJX-UHFFFAOYSA-N,HIRSGRKIBRGGJX,Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
HISISMMLIPNUMT-UHFFFAOYSA-N,HISISMMLIPNUMT,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Br)c1,geom_drugs,True,batch1,1.0,0.0305124651640653,0.1295487135648727,0.1322507411241531
HIVBATDUVFEJFZ-UHFFFAOYSA-N,HIVBATDUVFEJFZ,CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1,geom_drugs,True,batch1,0.9589627385139464,0.0063848444260656,0.0827168598771095,0.2281517833471298
HIYQCOKTUXDTOE-UHFFFAOYSA-N,HIYQCOKTUXDTOE,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.2514530718326568
HJDHFZKZYLTXTK-UHFFFAOYSA-N,HJDHFZKZYLTXTK,Cc1cc(C)cc(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1513313204050064
HJSDEXYLVAFJRN-UHFFFAOYSA-N,HJSDEXYLVAFJRN,CCCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,0.6719930768013,0.0,0.0,0.3515525460243225
HJTFDKCUVSKTFT-UHFFFAOYSA-N,HJTFDKCUVSKTFT,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccccc1Cl,geom_drugs,True,batch1,0.8292453289031982,0.1277486681938171,0.1468184441328048,0.9219381213188172
HJWHHQIVUHOBQN-UHFFFAOYSA-O,HJWHHQIVUHOBQN,C=CC[NH+]1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1,geom_drugs,True,batch1,0.9711086750030518,0.008096694946289,0.1296796053647995,0.211544394493103
HJWLJNBZVZDLAQ-HAQNSBGRSA-O,HJWLJNBZVZDLAQ,CNS(=O)(=O)C[C@H]1CC[C@H]([NH+](C)c2ncnc3[nH]ccc23)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6445026993751526
HJYCBZKITUCPBH-JQIJEIRASA-N,HJYCBZKITUCPBH,C/C(NC1CCCCC1)=C(/C#N)C(=O)NCCN1CCOCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7365104556083679
HKGFZKPCHUIVSK-UHFFFAOYSA-N,HKGFZKPCHUIVSK,CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch1,0.9314277768135072,0.043656013906002,0.1186331659555435,0.0
HKHSLKHQAVJIMB-ATVHPVEESA-N,HKHSLKHQAVJIMB,N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O,geom_drugs,True,batch1,0.5682191252708435,0.0,0.0,0.0
HKIGNQYJMXLHTG-UHFFFAOYSA-N,HKIGNQYJMXLHTG,CCN(CC)CC(O)CN1c2ccccc2Sc2ccccc21,geom_drugs,True,batch1,0.9054843187332152,0.0383026488125324,0.0968377366662025,0.0
HKJMSUBZFRZPAG-UHFFFAOYSA-N,HKJMSUBZFRZPAG,COc1ccccc1NC(=S)NNC(=O)c1c(Cl)c(C)nn1C,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.3137865364551544
HKJSYVBVYCDPED-UHFFFAOYSA-N,HKJSYVBVYCDPED,C=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.5472610592842102
HKKCFMGETKOWLU-UHFFFAOYSA-N,HKKCFMGETKOWLU,CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.97495299577713
HKKSAJPHFBHARF-UHFFFAOYSA-N,HKKSAJPHFBHARF,CN(C)C(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccco1,geom_drugs,True,batch1,0.9808375239372252,0.0264620948582887,0.1324934810400009,0.2650974690914154
HKNHRQXCQCDBFV-UHFFFAOYSA-N,HKNHRQXCQCDBFV,O=[N+]([O-])c1cccc(Cl)c1NCCNS(=O)(=O)c1ccccc1,geom_drugs,True,batch1,0.7336087822914124,0.0,0.0,0.0
HKTYRMXOTZAKLP-UHFFFAOYSA-N,HKTYRMXOTZAKLP,CC(C(=O)N1CCc2ccccc21)N1CCc2ccccc2C1,geom_drugs,True,batch1,1.0,0.0587416961789131,0.0593908987939357,0.5596199631690979
HKVMKRPRUFOGSV-UHFFFAOYSA-N,HKVMKRPRUFOGSV,O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1F,geom_drugs,True,batch1,0.8333140015602112,0.0,0.0,0.0
HKWVJICTELZHHH-UHFFFAOYSA-N,HKWVJICTELZHHH,Nn1cc(-c2ccccc2)nc1SCC(=O)NCC1CCCO1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.589392364025116
HLEMSLLFVVFGAA-PGMHBOJBSA-N,HLEMSLLFVVFGAA,CC/C(=N/NC(=O)CNc1ccc(Cl)cc1C)c1ccccc1,geom_drugs,True,batch1,0.9589627385139464,0.0,0.0,0.1987893432378769
HLIJKXVZJWEDPZ-UHFFFAOYSA-N,HLIJKXVZJWEDPZ,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NCc1ccco1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.0
HLNNKQLCUWHCKE-UHFFFAOYSA-N,HLNNKQLCUWHCKE,N#Cc1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1N,geom_drugs,True,batch1,1.0,0.0145047334954142,0.1342013031244278,0.0375719368457794
HLVDQXBEARPSIM-UHFFFAOYSA-N,HLVDQXBEARPSIM,O=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4164716601371765
HLXLIGDUBRVVMX-UHFFFAOYSA-N,HLXLIGDUBRVVMX,COc1ccc(C2(C(=O)NCCCN(C)C)CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0377745889127254,0.0999960228800773,0.659565806388855
HLXXEHKLKZVDGP-UHFFFAOYSA-N,HLXXEHKLKZVDGP,N/C(=N\OC(=O)CSc1ccccc1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,0.8195165395736694,0.0448637753725051,0.0457814410328865,0.3515759110450744
HMFLGCDTHLGKHT-UHFFFAOYSA-N,HMFLGCDTHLGKHT,CC(=O)c1ccc(C(=O)N2CCCC(Nc3ccccc3)C2)s1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7701727151870728
HMLJXVRNRSQQIV-UHFFFAOYSA-N,HMLJXVRNRSQQIV,COc1cc(S(=O)(=O)NCCN2CCOCC2)c(OC)cc1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.6567140817642212
HMPOXIXECQTLTG-UHFFFAOYSA-N,HMPOXIXECQTLTG,[O-][N+]1=C2CCc3nonc3C2(O)C2CCCC21N1CCOCC1,geom_drugs,True,batch1,0.7757669687271118,0.0,0.0,0.4399464726448059
HMQOTCJYIAVPTC-UHFFFAOYSA-N,HMQOTCJYIAVPTC,CN1CCN(CCNC(=O)Nc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch1,1.0,0.0417182967066764,0.0560571737587451,0.3512693643569946
HMSKYEIOYLXYOF-UHFFFAOYSA-O,HMSKYEIOYLXYOF,CCOC(=O)C1CCC[NH+](CCC(=O)Nc2ccc(C)cc2)C1,geom_drugs,True,batch1,0.9711086750030518,0.0033395355567336,0.080113984644413,0.0
HNAGBKWJPHSTGD-UHFFFAOYSA-N,HNAGBKWJPHSTGD,COCCN(C(=S)Nc1ccccc1C)C(C)c1cccnc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.4635489284992218
HNCJRUJIGJQHFJ-UHFFFAOYSA-O,HNCJRUJIGJQHFJ,CCn1c(=O)c(C(=O)NCC[NH2+]CCO)c(O)c2ccccc21,geom_drugs,True,batch1,0.7976417541503906,0.0983198657631874,0.1337381452322006,0.2176850289106369
HNDIVUKXJZVWGJ-UHFFFAOYSA-N,HNDIVUKXJZVWGJ,Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)N(C)CCO2,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.4230154752731323
HNDNCYREJLLMSH-UHFFFAOYSA-N,HNDNCYREJLLMSH,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1,geom_drugs,True,batch1,0.7279486656188965,0.0,0.0,0.1706297546625137
HNGIURSRGBTUKQ-UHFFFAOYSA-O,HNGIURSRGBTUKQ,CCCC[NH2+]CCOCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch1,1.0,0.1087643578648567,0.1190200373530387,0.861625075340271
HNGJMMBFDRTFFP-UHFFFAOYSA-N,HNGJMMBFDRTFFP,CN(C)CCCNC(=O)CC(c1ccc(F)cc1)c1ccco1,geom_drugs,True,batch1,1.0,0.133038654923439,0.136311337351799,0.4122965633869171
HNKSWGFFZAKWQN-UHFFFAOYSA-N,HNKSWGFFZAKWQN,CN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(Br)cc1,geom_drugs,True,batch1,0.6201061010360718,0.0,0.0,0.0
HNMXRGSFHXPKGG-UHFFFAOYSA-O,HNMXRGSFHXPKGG,C=CCc1ccccc1OCC(C[NH+]1CCCCC1)OC(C)=O,geom_drugs,True,batch1,1.0,0.0436763912439346,0.0768008157610893,0.5746378898620605
HNNHNRDDZWGPAT-UHFFFAOYSA-O,HNNHNRDDZWGPAT,C[NH+](CCC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1,geom_drugs,True,batch1,1.0,0.017263401299715,0.1238900050520896,0.1239073127508163
HOAAKHGIIAYNNX-UHFFFAOYSA-N,HOAAKHGIIAYNNX,CCc1c(C)sc(NC(=S)N2CCN(CC)CC2)c1C(=O)OC,geom_drugs,True,batch1,0.8535974025726318,0.0050248629413545,0.0485257469117641,0.588916003704071
HOGVTUZUJGHKPL-HTVVRFAVSA-N,HOGVTUZUJGHKPL,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.9457935690879822
HOKDBMAJZXIPGC-MRXNPFEDSA-N,HOKDBMAJZXIPGC,c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2,geom_drugs,True,batch1,1.0,0.1293944269418716,0.1519678682088852,0.7753964066505432
HOKDBMAJZXIPGC-UHFFFAOYSA-N,HOKDBMAJZXIPGC,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,geom_drugs,True,batch1,1.0,0.1293944269418716,0.1519678682088852,0.7753964066505432
HOOIVWBGWRECEL-UHFFFAOYSA-N,HOOIVWBGWRECEL,Cc1cc(OCC(=O)NCCCN2CCOCC2)cc(C)c1Cl,geom_drugs,True,batch1,0.9970521926879884,0.1119922772049903,0.1275014877319336,0.9605203866958618
HORGEIAHACNFBG-UHFFFAOYSA-N,HORGEIAHACNFBG,NCC(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21,geom_drugs,True,batch1,0.6719930768013,0.1167340576648712,0.1233786270022392,0.4050260484218597
HOSXTTDNAFCQFA-UHFFFAOYSA-N,HOSXTTDNAFCQFA,O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.0
HOUDRYSMHLHWLB-UHFFFAOYSA-O,HOUDRYSMHLHWLB,O=C(CNC1CCCC1)Nc1ccc([NH+]2CCCCCC2)cc1,geom_drugs,True,batch1,1.0,0.0467337593436241,0.1357273757457733,0.5351147055625916
HOUTXBFYHCPSEI-ONEGZZNKSA-N,HOUTXBFYHCPSEI,C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch1,0.6979365348815918,0.003825475461781,0.0428692884743213,0.3228847682476043
HOYFFJLUYUZTDO-UHFFFAOYSA-N,HOYFFJLUYUZTDO,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.6404381990432739
HOYXHJRCHSHBBP-BQYQJAHWSA-N,HOYXHJRCHSHBBP,O=C(/C=C/c1ccco1)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0842339470982551,0.1481109112501144,0.9233434200286864
HOYZFWFOKHDXRS-UHFFFAOYSA-N,HOYZFWFOKHDXRS,Cc1cccc(N/C(=N\S(=O)(=O)c2ccccc2)C(F)(F)F)c1,geom_drugs,True,batch1,0.8961308598518372,0.007468965370208,0.0126543501392006,0.5354838371276855
HOZQMLJHNCMSRC-OAHLLOKOSA-N,HOZQMLJHNCMSRC,N[C@H](CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,0.8195165395736694,0.1336404532194137,0.151816189289093,0.6589741110801697
HPGIERMBOVEBRN-UHFFFAOYSA-N,HPGIERMBOVEBRN,Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1,geom_drugs,True,batch1,0.6979365348815918,0.0,0.0,0.2979770004749298
HPGUVJXGSOQLHH-UHFFFAOYSA-N,HPGUVJXGSOQLHH,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,geom_drugs,True,batch1,0.8495286703109741,0.0009163485956378,0.047379482537508,0.6796134114265442
HPHDDBBUBPLLKJ-UHFFFAOYSA-N,HPHDDBBUBPLLKJ,O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4760729670524597
HPIIISBXLCCSDI-UHFFFAOYSA-N,HPIIISBXLCCSDI,CCN(CC)C(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0
HPIYQYYPCDEZBX-UHFFFAOYSA-N,HPIYQYYPCDEZBX,S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.3901513814926147
HPJHVKZJZYPKEE-UHFFFAOYSA-N,HPJHVKZJZYPKEE,CC(C)NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,geom_drugs,True,batch1,1.0,0.0037719872780144,0.0423419848084449,0.2043169140815735
HPKAPRNPJWJSDT-UHFFFAOYSA-N,HPKAPRNPJWJSDT,CC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
HPOSIHYTEDQDFU-UHFFFAOYSA-N,HPOSIHYTEDQDFU,Cc1c(C(=O)NN2CCOCC2)oc2c1ccc1ccccc12,geom_drugs,True,batch1,0.9670400023460388,0.0007767950301058,0.046004444360733,0.1231327205896377
HPVORJRMLDDRNO-UHFFFAOYSA-N,HPVORJRMLDDRNO,COCCN(C(=S)Nc1cccc(C)c1)C(C)c1cccnc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.2057668417692184
HQBVSFRSEQXJOM-KEBDBYFISA-N,HQBVSFRSEQXJOM,CCNC(=S)N/N=C(\C)c1ccc2ccccc2c1OC(F)F,geom_drugs,True,batch1,1.0,0.0060263555496931,0.0066305589862167,0.3004166483879089
HQGXNVWYVJRNIR-UHFFFAOYSA-N,HQGXNVWYVJRNIR,CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1,geom_drugs,True,batch1,1.0,0.0079235434532165,0.0610729455947876,0.9851056337356568
HQRJRPHHZTYANG-UHFFFAOYSA-N,HQRJRPHHZTYANG,COC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F,geom_drugs,True,batch1,0.7554835677146912,0.0181360580027103,0.027742676436901,0.6873475909233093
HQSJEBBDAOEZLA-SFQUDFHCSA-O,HQSJEBBDAOEZLA,C[NH+]1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1,geom_drugs,True,batch1,0.7279486656188965,0.0692359134554863,0.1397686749696731,0.0
HQTOYWBSZQFPMY-DJKKODMXSA-N,HQTOYWBSZQFPMY,COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl,geom_drugs,True,batch1,0.93301922082901,0.0,0.0,0.1434022486209869
HQWFHGUUFZEMAZ-UHFFFAOYSA-N,HQWFHGUUFZEMAZ,CC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O,geom_drugs,True,batch1,0.7198113203048706,0.0726349651813507,0.1520648896694183,0.0
HQWLQMUECXIKCW-UHFFFAOYSA-N,HQWLQMUECXIKCW,CCOC(=O)N1CCN(C(=S)NC(=O)c2cncc(Br)c2)CC1,geom_drugs,True,batch1,0.8535974025726318,0.0195227805525064,0.0449236184358596,0.0
HRDQRVASYNPKCY-UHFFFAOYSA-O,HRDQRVASYNPKCY,CN1CC[NH+](CCC(=O)Nc2ccc(C3CCCC3)cc2)CC1,geom_drugs,True,batch1,1.0,0.0553575158119201,0.1363401114940643,0.5217973589897156
HRJVCHJURJIQNY-UHFFFAOYSA-N,HRJVCHJURJIQNY,COc1cc(NC(=S)NCc2cccnc2)cc(OC)c1OC,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.2003887891769409
HRLVCAPQPHWBPK-UHFFFAOYSA-N,HRLVCAPQPHWBPK,CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccco2)n1N,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.297913134098053
HRNNZVHTFLJHCY-UHFFFAOYSA-N,HRNNZVHTFLJHCY,COc1ccc(C(=O)CCNc2ccc3c(c2)OCCO3)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
HRYZQNSLGHWWKM-UHFFFAOYSA-N,HRYZQNSLGHWWKM,O=C(CN1CCCc2ccccc21)NCCc1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
HSCKVOSHGDUQNV-UHFFFAOYSA-N,HSCKVOSHGDUQNV,COCCCN(C)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch1,1.0,0.0361662618815898,0.0745579376816749,0.0
HSHAGCNBNSUQTR-ICFOKQHNSA-N,HSHAGCNBNSUQTR,CCCCN(C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1,geom_drugs,True,batch1,0.9192217588424684,0.0210495200008153,0.1034861207008361,0.6492481827735901
HSHJFFWYSKKKEB-UHFFFAOYSA-N,HSHJFFWYSKKKEB,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
HSHMPNIHIWMPQO-UHFFFAOYSA-N,HSHMPNIHIWMPQO,CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O,geom_drugs,True,batch1,0.5463443398475647,0.0001967844873433,0.0277937594801187,0.0773117467761039
HSHRLQDBPVSVDH-UHFFFAOYSA-N,HSHRLQDBPVSVDH,COCCN(C(=S)Nc1cccc(Cl)c1C)C(C)c1ccco1,geom_drugs,True,batch1,0.93301922082901,0.0,0.0,0.2588946521282196
HSLSWLOVDVSQGB-UHFFFAOYSA-N,HSLSWLOVDVSQGB,COC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1,geom_drugs,True,batch1,1.0,0.0202955212444067,0.0473670028150081,0.4698487818241119
HSUSOLRNWZWDNP-UHFFFAOYSA-N,HSUSOLRNWZWDNP,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCCCCC2)cc1,geom_drugs,True,batch1,1.0,0.0854789540171623,0.0855055525898933,0.7249805927276611
HTBMPLIISPZWDH-UHFFFAOYSA-N,HTBMPLIISPZWDH,CCN(CC)CCCNC(=O)c1cc(-c2ccc(O)cc2)on1,geom_drugs,True,batch1,0.8195165395736694,0.0713610798120498,0.0725241377949714,0.7717622518539429
HTCJXUVQHIRXAM-UHFFFAOYSA-N,HTCJXUVQHIRXAM,CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(F)cc12,geom_drugs,True,batch1,0.8661187291145325,0.1157558560371398,0.1492054909467697,0.958895206451416
HTFFMOGMGQWPEO-CXUHLZMHSA-N,HTFFMOGMGQWPEO,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccnc1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.0
HTJXMOGUGMSZOG-UHFFFAOYSA-O,HTJXMOGUGMSZOG,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CC[NH+](CCO)CC1,geom_drugs,True,batch1,1.0,0.0291942004114389,0.0855742245912551,0.0
HTLGCDPBBBTAMF-UHFFFAOYSA-N,HTLGCDPBBBTAMF,CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(Br)c1,geom_drugs,True,batch1,1.0,0.015130253508687,0.1000275090336799,0.1541036963462829
HTSPVMAXDHUKNN-WDZFZDKYSA-N,HTSPVMAXDHUKNN,Cc1no[n+]([O-])c1COc1ccc(/C=C2\NC(=S)NC2=O)cc1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.6899385452270508
HTVVCRYRDWVUSO-UHFFFAOYSA-N,HTVVCRYRDWVUSO,CCC(C)C(Nc1ccc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC,geom_drugs,True,batch1,1.0,0.0180818308144807,0.0454493053257465,0.6768792867660522
HUFVNBLPWYHYDS-UHFFFAOYSA-O,HUFVNBLPWYHYDS,N#CC1(c2ccccc2)CCC([NH2+]CCc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.1226018667221069,0.1369499266147613,0.9143111705780028
HULRWKHGIRQADX-UHFFFAOYSA-N,HULRWKHGIRQADX,CCOC(=O)c1c(NC(=O)CNCCOC)sc2c1CCCC2,geom_drugs,True,batch1,0.7498234510421753,0.0984428375959396,0.0987447053194046,0.4313158690929413
HUMPFJMEWYQLMM-UHFFFAOYSA-N,HUMPFJMEWYQLMM,O=C(CN1CCOCC1)Nc1ncc(Cc2ccccc2Cl)s1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5384110808372498
HUNJLBDDZDWCKK-UHFFFAOYSA-O,HUNJLBDDZDWCKK,COCCC[NH2+]CCC(CCC(C)C)c1ccc2c(c1)OCO2,geom_drugs,True,batch1,0.7798356413841248,0.1352699249982834,0.1450350284576416,0.7009472846984863
HUQQEZAXNGJWGK-UHFFFAOYSA-N,HUQQEZAXNGJWGK,CN(NC1OC(=O)c2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0284845624119043,0.0483119897544384,0.4547505676746368
HURVNUBCCDEKRW-ZRDIBKRKSA-N,HURVNUBCCDEKRW,CN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S,geom_drugs,True,batch1,0.8154478669166565,0.0,0.0,0.4764193594455719
HUXJUSATPUKZBH-UHFFFAOYSA-N,HUXJUSATPUKZBH,CCCCCCn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O,geom_drugs,True,batch1,0.927359104156494,0.0,0.0,0.0
HUYMAOSOJRPMOJ-UHFFFAOYSA-N,HUYMAOSOJRPMOJ,COC(=O)c1cccc(NCN2C(=O)c3ccccc3C2=O)c1,geom_drugs,True,batch1,1.0,0.0005474218050949,0.0477200932800769,0.2147238254547119
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HVILEAXBTQXEHU-UHFFFAOYSA-N,HVILEAXBTQXEHU,Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2Cl)c1,geom_drugs,True,batch1,0.8154478669166565,0.0,0.0,0.7072973847389221
HVLMWCBEAXEKAD-UHFFFAOYSA-O,HVLMWCBEAXEKAD,C[NH+]1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch1,0.8195165395736694,0.0075893993489444,0.082567848265171,0.2338317036628723
HVMDMOSGUIRAPN-UHFFFAOYSA-O,HVMDMOSGUIRAPN,Cc1cc(C)cc(N2C(N)=NC([NH3+])=NC2c2ccccc2F)c1,geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.3169434070587158
HVNDCJATPGXNHS-UHFFFAOYSA-N,HVNDCJATPGXNHS,CCOC(=O)C(=NC(C)(C)C)NNc1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,0.7721186280250549,0.0216222032904624,0.025839852169156,0.3368134796619415
HVNQMALYISKPMZ-UHFFFAOYSA-N,HVNQMALYISKPMZ,O=c1cc(CO)oc(CN2CCN(c3ccccc3)CC2)c1O,geom_drugs,True,batch1,1.0,0.1176570132374763,0.1178654283285141,0.7679587006568909
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HVVSKJJDJYOLMQ-XDHOZWIPSA-N,HVVSKJJDJYOLMQ,O=C(CN1CCCc2ccccc21)N/N=C/c1ccccc1O,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.8274716138839722
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HVXOAYNYVSNXGU-UHFFFAOYSA-N,HVXOAYNYVSNXGU,Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c(C)c1,geom_drugs,True,batch1,1.0,0.0803237482905387,0.0975111350417137,0.7705939412117004
HVYCYQYGTWVDRW-XMHGGMMESA-N,HVYCYQYGTWVDRW,CN1CCN(/C=N/c2c(C#N)cnn2Cc2ccccc2)CC1,geom_drugs,True,batch1,0.927359104156494,0.0623439140617847,0.1448384970426559,0.0
HWDYHNAXMYYVSD-UHFFFAOYSA-N,HWDYHNAXMYYVSD,COc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)cc1,geom_drugs,True,batch1,1.0,0.000613511481788,0.0121386665850877,0.2329370230436325
HWEQMWKYRAPIGW-UHFFFAOYSA-N,HWEQMWKYRAPIGW,CCOC(=O)C1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12,geom_drugs,True,batch1,1.0,0.0174429174512624,0.0451381467282772,0.6996925473213196
HWMGCIBPEVSOIV-UHFFFAOYSA-N,HWMGCIBPEVSOIV,COc1ccc(C2SCCN2C(=S)Nc2cccc(Cl)c2)cc1,geom_drugs,True,batch1,0.7076653242111206,0.0,0.0,0.4551028609275818
HWZDSFBQXDTROS-UHFFFAOYSA-N,HWZDSFBQXDTROS,Cc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.1283086389303207,0.1306367218494415,0.5844996571540833
HWZFOAYPZTXCFY-UHFFFAOYSA-N,HWZFOAYPZTXCFY,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2C)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7236713767051697
HXADPMAIANZNBX-UHFFFAOYSA-O,HXADPMAIANZNBX,CC(C)CC[NH2+]C1c2ccccc2C(=O)N1Cc1ccccc1,geom_drugs,True,batch1,0.94516521692276,0.1215749680995941,0.1368649005889892,0.6049225926399231
HXAVGTZKXUGZOQ-ZRDIBKRKSA-N,HXAVGTZKXUGZOQ,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2cccc(C)c2)s1,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.4859946072101593
HXBJIGYKYDLFGM-UHFFFAOYSA-N,HXBJIGYKYDLFGM,Cc1cc(O)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
HXCOAWZTLDYQBZ-UHFFFAOYSA-N,HXCOAWZTLDYQBZ,O=C(CCCCl)NC(=S)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5122121572494507
HXFVAQNZGDMZMX-UHFFFAOYSA-O,HXFVAQNZGDMZMX,COc1ccccc1CNCC(=O)Nc1ccc([NH+](C)C)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2631244361400604
HXIGEHGZVUBWJV-UHFFFAOYSA-N,HXIGEHGZVUBWJV,Fc1ccc(C(CCN2CCOCC2)c2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,0.9480178356170654,0.0530908666551113,0.1245731115341186,0.5298660397529602
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HXMLAJMYQIQMIU-UHFFFAOYSA-N,HXMLAJMYQIQMIU,CC1CCc2nn(CC(=O)NCCCN3CCCCC3)cc2C1,geom_drugs,True,batch1,1.0,0.0179110877215862,0.1210130602121353,0.0
HXNJTHLIHVKIGH-UHFFFAOYSA-N,HXNJTHLIHVKIGH,OC(COc1ccccc1)CN1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,1.0,0.0652598887681961,0.0888469815254211,0.3160513341426849
HXOZJDHYGYGOOS-YBFXNURJSA-N,HXOZJDHYGYGOOS,O=C(CN1CCCCC1)N/N=C/c1cc2ccccc2nc1Cl,geom_drugs,True,batch1,0.85518878698349,0.099716730415821,0.1012989580631256,0.6845776438713074
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HXYFOSREIJQBIA-UHFFFAOYSA-N,HXYFOSREIJQBIA,Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)c(C)c1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.00361855677329
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HYTXLDGELUKQOT-SAPNQHFASA-N,HYTXLDGELUKQOT,C/C(=C\c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch1,1.0,0.102232851088047,0.1062623858451843,0.6668028235435486
HZBIAYLAOXVIES-UHFFFAOYSA-N,HZBIAYLAOXVIES,C=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2581736147403717
HZHDVJUPUBGUJO-UHFFFAOYSA-N,HZHDVJUPUBGUJO,CN(C)c1cc(NC(=O)CN2CCOCC2)c2ccccc2n1,geom_drugs,True,batch1,0.8017104268074036,0.0,0.0,0.0
HZIQITCKUOMBQU-UHFFFAOYSA-N,HZIQITCKUOMBQU,O=NN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,geom_drugs,True,batch1,0.8754721879959106,0.0636930093169212,0.1763397604227066,0.4225967824459076
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HZRHOYAKDFTYQO-UHFFFAOYSA-O,HZRHOYAKDFTYQO,O=C(NCC[NH+]1CCCCC1)c1c(O)c2ccccc2[nH]c1=O,geom_drugs,True,batch1,1.0,0.0670351460576057,0.1254012733697891,0.4973362386226654
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HZYPLSBPUQVTDH-PGMHBOJBSA-N,HZYPLSBPUQVTDH,C/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.0595988146960735,0.1300316303968429,0.0
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IAYJSMKPFXGSCP-UHFFFAOYSA-N,IAYJSMKPFXGSCP,CCN1CCCC1CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch1,0.8795408606529236,0.0084793260321021,0.0604269243776798,0.0
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IJZRBFCFCKNZFJ-UHFFFAOYSA-N,IJZRBFCFCKNZFJ,O=C(CSc1ncccn1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,0.9970521926879884,0.0086596682667732,0.1164780855178833,0.0963730663061142
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ILCAIPZVAGFZSX-UHFFFAOYSA-N,ILCAIPZVAGFZSX,CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1,geom_drugs,True,batch1,0.8495286703109741,0.0150233646854758,0.0491232089698314,0.0840233415365219
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ILPSQGMOCWFPPY-LVZFUZTISA-N,ILPSQGMOCWFPPY,COc1ccc(NCC(=O)N/N=C2\CCc3ccccc32)cc1,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.3070075213909149
ILQJOZHUJMFHCU-UHFFFAOYSA-N,ILQJOZHUJMFHCU,Oc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.496553897857666
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ILYRAUPNFIOSHV-UHFFFAOYSA-N,ILYRAUPNFIOSHV,Cc1cc2c(cc1C)NC1=C(N2)OC(c2cccc(O)c2)C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.2732351124286651
IMDKLYJCEIONCX-OBGWFSINSA-N,IMDKLYJCEIONCX,O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.7478333115577698
IMHFLTWWTZELJO-UHFFFAOYSA-N,IMHFLTWWTZELJO,CN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0896211564540863,0.1135017946362495,0.3696694374084472
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IMNHLDJSVHJCLQ-UHFFFAOYSA-N,IMNHLDJSVHJCLQ,O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.5462797284126282
IMNULWKUPKJKSU-UHFFFAOYSA-N,IMNULWKUPKJKSU,CN(CC#CC(O)(c1ccccc1)c1ccccc1)C(C)(C)C,geom_drugs,True,batch1,0.8454599976539612,0.0025087648537009,0.1261426359415054,0.0031304685398936
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IPCBLABCVDBYCB-UHFFFAOYSA-N,IPCBLABCVDBYCB,COc1ccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4162865579128265
IPCHIQVNMWSZHV-UHFFFAOYSA-O,IPCHIQVNMWSZHV,CCS(=O)(=O)N1CC[NH+](C2CCC(c3ccccc3)CC2)CC1,geom_drugs,True,batch1,0.9792460799217224,0.0212615113705396,0.0740727633237838,0.0
IPNNYCZSLAJWGS-UHFFFAOYSA-N,IPNNYCZSLAJWGS,COc1ccc(C(=O)CSc2nc(N)nc(SC)c2C#N)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.0
IPNXKZPQKGAOKH-UHFFFAOYSA-N,IPNXKZPQKGAOKH,CCn1ncc(NC(=S)Nc2ccc3c(c2)OCO3)c1C(N)=O,geom_drugs,True,batch1,0.6719930768013,0.0,0.0,0.2114166766405105
IPTDPJZLQJDKSW-UHFFFAOYSA-N,IPTDPJZLQJDKSW,COc1ccc2[nH]c(C)c(C(=O)CN(C)CC3OCCO3)c2c1,geom_drugs,True,batch1,1.0,0.1111517772078514,0.1443952769041061,0.8334730267524719
IPVCPNKDNPVCAK-UHFFFAOYSA-N,IPVCPNKDNPVCAK,CCC(CC)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.074453480541706
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ISDAHXPQTKZKAB-UHFFFAOYSA-N,ISDAHXPQTKZKAB,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1,geom_drugs,True,batch1,0.7935730814933777,0.0189765393733978,0.0448329634964466,0.0
ISIDNHHICJZYFM-UHFFFAOYSA-N,ISIDNHHICJZYFM,CCCCCCOc1ccc(CN2CCN(CCO)CC2)cc1,geom_drugs,True,batch1,1.0,0.058887954801321,0.1385429799556732,0.0
ISJSNAZFKHZSKF-CABCVRRESA-N,ISJSNAZFKHZSKF,O=C(NNC(=S)Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.4066481590270996
ISSFEBVKYUYWBG-UHFFFAOYSA-N,ISSFEBVKYUYWBG,S=C(NC1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2001206278800964
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ITNYSMCQMJHBFQ-UHFFFAOYSA-N,ITNYSMCQMJHBFQ,COCCN(C(=S)Nc1ccc(OC)cc1)C(C)c1cccs1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.2884167432785034
ITQURURSTPPLCD-UHFFFAOYSA-N,ITQURURSTPPLCD,CCOC(=O)Cc1csc(NC(=O)CN2CCN(CC)CC2)n1,geom_drugs,True,batch1,0.6460495591163635,0.0294071566313505,0.0680679753422737,0.0
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ITVQXHAHERHVOX-UHFFFAOYSA-N,ITVQXHAHERHVOX,CCc1c(C)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,geom_drugs,True,batch1,1.0,0.1166015565395355,0.128247395157814,0.7163438200950623
ITVWCYNVTGQACR-UHFFFAOYSA-N,ITVWCYNVTGQACR,CCCCn1c(O)c(C=NCCCN(CC)CC)c(=O)[nH]c1=O,geom_drugs,True,batch1,0.94516521692276,0.0283728968352079,0.0633954107761383,0.0
ITXZMJZIGJEXAF-CPNJWEJPSA-N,ITXZMJZIGJEXAF,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccn1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7779669165611267
ITYHESCVZCHKOB-UHFFFAOYSA-N,ITYHESCVZCHKOB,O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch1,0.9808375239372252,0.0,0.0,0.1585462689399719
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IUIQTJUIJMODHN-UHFFFAOYSA-N,IUIQTJUIJMODHN,CC1(C)C2CCC1(C)C(OC(=O)CSc1nc(N)cc(=O)[nH]1)C2,geom_drugs,True,batch1,1.0,0.0338789783418178,0.0427066013216972,0.3428354561328888
IUJVTRCQHOBIPP-UHFFFAOYSA-N,IUJVTRCQHOBIPP,Cc1nn(CCO)c(N)c1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.53757244348526
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IVMIBJIEYGNNOD-UHFFFAOYSA-N,IVMIBJIEYGNNOD,CCN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,geom_drugs,True,batch1,1.0,0.024541413411498,0.128447875380516,0.5536747574806213
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IWPCGTVNLUXHAJ-UHFFFAOYSA-N,IWPCGTVNLUXHAJ,Cc1ncc(CN2CCC(CO)(CCc3ccccc3)CC2)s1,geom_drugs,True,batch1,1.0,0.0930345654487609,0.1279200911521911,0.8756350874900818
IWQWTWCBGIKVNO-UHFFFAOYSA-N,IWQWTWCBGIKVNO,COCCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch1,1.0,0.0028440654277801,0.0107431402429938,0.4776638448238373
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IWWNFQGNKZTPCP-UHFFFAOYSA-N,IWWNFQGNKZTPCP,Cc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1Cl,geom_drugs,True,batch1,0.8333140015602112,4.85786258650478e-05,0.0413849912583828,0.1720315963029861
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IXHUUJFDOCSJDW-UHFFFAOYSA-N,IXHUUJFDOCSJDW,Nc1ncnc(N(c2ccccc2)C2CCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch1,0.6719930768013,0.0024467334151268,0.0537871867418289,0.2127183228731155
IXKRENAOEYXJLA-UHFFFAOYSA-N,IXKRENAOEYXJLA,CN(C)C1(CN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)CCCCC1,geom_drugs,True,batch1,1.0,0.0470417290925979,0.099459521472454,0.7740081548690796
IXUKFOUQLSPSBE-CPNJWEJPSA-N,IXUKFOUQLSPSBE,COc1cccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
IXVUETSHTXEILF-VOTSOKGWSA-N,IXVUETSHTXEILF,COc1cc(/C=C/C2=CC(C)(C)NC(=S)N2)cc(OC)c1OC,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.7273578643798828
IYAYSFLSWHMXNL-UHFFFAOYSA-N,IYAYSFLSWHMXNL,Cc1ccc(C2=NN(CC(=O)NCCN(C)C)C(=O)CC2)cc1,geom_drugs,True,batch1,0.9970521926879884,0.1482266336679458,0.1519940942525863,0.3432102501392364
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IYTGPOBNGZHCBY-UHFFFAOYSA-N,IYTGPOBNGZHCBY,O=C1CCCN1CC(=O)N1CCCC(Nc2cccc(F)c2)C1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8426265120506287
IYUMUAYXHKXLTB-UHFFFAOYSA-N,IYUMUAYXHKXLTB,CC(C)CNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,geom_drugs,True,batch1,1.0,0.0777386724948883,0.1325161904096603,0.0
IYUUMHKFRIOROA-UHFFFAOYSA-N,IYUUMHKFRIOROA,CC(C)c1ccccc1NC(=S)NCC1(N(C)C)CCCCC1,geom_drugs,True,batch1,1.0,0.0192094668745994,0.1244067326188087,0.0
IZJNWWKRBVRCCP-UHFFFAOYSA-N,IZJNWWKRBVRCCP,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1cccc(Br)c1,geom_drugs,True,batch1,0.7457547783851624,0.0002387361455475,0.04703089594841,0.0
IZPMIQXCORNEBS-UHFFFAOYSA-O,IZPMIQXCORNEBS,CC[NH+](CCC(=O)Nc1ccc(Br)c(C)c1)Cc1ccccc1,geom_drugs,True,batch1,0.9484381675720216,0.0042959325946867,0.0850967913866043,0.1000010594725608
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JLOIWRNHYWYUMA-UHFFFAOYSA-N,JLOIWRNHYWYUMA,Cn1c(N)c(S(=O)(=O)NCc2ccccc2Cl)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.7595522999763489,0.0001466118847019,0.0421641021966934,0.1121507212519645
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JRLXFBNZRDUMBO-UHFFFAOYSA-N,JRLXFBNZRDUMBO,COc1ccc(OC)c(NC(=O)C2CC(=O)n3ncnc3N2)c1,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.0
JRQWPSDRRXDASL-UHFFFAOYSA-N,JRQWPSDRRXDASL,COc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2786157727241516
JRTDMSBYLHMMGH-UHFFFAOYSA-N,JRTDMSBYLHMMGH,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,geom_drugs,True,batch1,1.0,0.0884958803653717,0.1374949067831039,0.6888043880462646
JSCOQLMZWXEAQV-UHFFFAOYSA-N,JSCOQLMZWXEAQV,COc1cccc(CC(=O)Nc2ccccc2N2CCCC2)c1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.5739091634750366
JSFLKVPIMOJFEW-JQIJEIRASA-N,JSFLKVPIMOJFEW,CCCOC(=O)/C(C(N)=NCc1ccccc1)=C(\O)OCCC,geom_drugs,True,batch1,0.6979365348815918,0.0185831598937511,0.0467887967824935,0.0
JSOHNHBDVGATFA-UHFFFAOYSA-O,JSOHNHBDVGATFA,O=C(Nc1cccc(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0762244537472724,0.0768753737211227,0.4645560681819916
JSOZTTOQNKCKCG-UHFFFAOYSA-O,JSOZTTOQNKCKCG,O=C(CC[NH+](CCO)Cc1ccccc1)Nc1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.0289125405251979,0.1148527562618255,0.1020528376102447
JTAITUFLRFKVAU-UHFFFAOYSA-N,JTAITUFLRFKVAU,CC(C)(C)C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.139729306101799
JTJYSWCGATUTFK-UHFFFAOYSA-O,JTJYSWCGATUTFK,COc1ccc2[nH]c(C)c(CC[NH+]3CCC(=O)C(C)C3C)c2c1,geom_drugs,True,batch1,0.94516521692276,0.0002562472654972,0.1077286303043365,0.2460896223783493
JTNKUTNKSGQTCO-UHFFFAOYSA-N,JTNKUTNKSGQTCO,CCN(CC)CC(=O)NCc1cc(-c2ccc(OC)cc2)no1,geom_drugs,True,batch1,0.8973469734191895,0.0225649233907461,0.1253477483987808,0.0
JTUQXGZRVLWBCR-UHFFFAOYSA-O,JTUQXGZRVLWBCR,CC(COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1,geom_drugs,True,batch1,1.0,0.0020583067089319,0.116580381989479,0.0292519498616457
JTVROUJNGJVMLQ-UHFFFAOYSA-N,JTVROUJNGJVMLQ,CCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N,geom_drugs,True,batch1,0.8714034557342529,0.003499109763652,0.0485346391797065,0.2424851059913635
JTWXKHIJGBUPQY-UHFFFAOYSA-N,JTWXKHIJGBUPQY,CC(=O)N1CCN(CC(=O)Nc2ccc(SC(F)F)cc2)CC1,geom_drugs,True,batch1,1.0,0.1079198718070983,0.1145966351032257,0.6657038331031799
JTYDEOVBLYSWDA-UHFFFAOYSA-N,JTYDEOVBLYSWDA,COc1ccc(Cl)cc1NC(=O)CSc1nnc(C)c(=O)n1N,geom_drugs,True,batch1,0.47258260846138,0.0,0.0,0.4189777076244354
JUBNVWGVNWIXMB-SJORKVTESA-N,JUBNVWGVNWIXMB,CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1,geom_drugs,True,batch1,1.0,0.1293710619211197,0.1293962448835373,0.7018043994903564
JUFMPFXTTABSMC-UHFFFAOYSA-N,JUFMPFXTTABSMC,CCC(=O)Nc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,geom_drugs,True,batch1,0.7676295638084412,0.0,0.0,0.3163798153400421
JUJFKRVAWMOIQY-UHFFFAOYSA-N,JUJFKRVAWMOIQY,Cc1c(C)c2cc(Cl)c(O)c(CN3CCN(C)CC3)c2oc1=O,geom_drugs,True,batch1,0.9192217588424684,0.0196299795061349,0.0781886056065559,0.2469564825296402
JUJXNEMLGLBFHE-UHFFFAOYSA-N,JUJXNEMLGLBFHE,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)c1,geom_drugs,True,batch1,0.5722878575325012,0.0,0.0,0.0
JURXONPFVKNZJL-SJLPKXTDSA-N,JURXONPFVKNZJL,Cc1ccccc1[C@@H]1C(C#N)=C(N)S[C@H]1C(=O)c1ccccc1,geom_drugs,True,batch1,0.9670400023460388,0.0,0.0,0.5618754029273987
JVAVLEGVDDSMOE-UHFFFAOYSA-N,JVAVLEGVDDSMOE,CCCCN(CCCC)CCNC(=O)CNC(=O)c1cccs1,geom_drugs,True,batch1,0.8235852122306824,0.0561163276433944,0.1308329701423645,0.0
JVFUNOJJRFQCJP-UHFFFAOYSA-O,JVFUNOJJRFQCJP,C=CC[NH2+]CCCOc1ccc(C(C)(C)c2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0146999703720211,0.149004727602005,0.0
JVTQBOKRHXHJBV-UHFFFAOYSA-N,JVTQBOKRHXHJBV,Cn1nc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O,geom_drugs,True,batch1,1.0,0.0237549189478158,0.1213813051581382,0.9453129768371582
JVUSJLAVYNYOBV-UHFFFAOYSA-N,JVUSJLAVYNYOBV,CCCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12,geom_drugs,True,batch1,1.0,0.0076258261688053,0.0622480101883411,0.0
JVVSNXHYKCDIRV-UHFFFAOYSA-N,JVVSNXHYKCDIRV,CNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2,geom_drugs,True,batch1,1.0,0.0,0.0,0.6234184503555298
JWFMXPSDVRMODA-OVCLIPMQSA-N,JWFMXPSDVRMODA,O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1,geom_drugs,True,batch1,0.9151530861854552,0.0,0.0,0.6680473685264587
JWIBXKAKAHEKEY-UHFFFAOYSA-N,JWIBXKAKAHEKEY,CC(C)CCN(C(=S)Nc1cccc(F)c1)C(C)c1cccs1,geom_drugs,True,batch1,0.7238799929618835,0.0,0.0,0.4936678111553192
JWOPTCJECRDMQB-CXUHLZMHSA-N,JWOPTCJECRDMQB,COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])cc(OC)c1O,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.0
JWQGLKZVWMCDFO-UHFFFAOYSA-N,JWQGLKZVWMCDFO,CCOc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
JWSMUCYAEBDXHW-UHFFFAOYSA-N,JWSMUCYAEBDXHW,CC(C)N1CCN(Cc2ccc3c(c2)OCCO3)CC1CCO,geom_drugs,True,batch1,1.0,0.1087140813469886,0.1088989451527595,0.6306291818618774
JWVHJNPNQVWKBX-UHFFFAOYSA-O,JWVHJNPNQVWKBX,COc1ccc(C[NH2+]Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0324404500424861,0.1565288454294204,0.1219510212540626
JWYJTAXJSRIYAS-UHFFFAOYSA-N,JWYJTAXJSRIYAS,O=C(Cc1ccccc1F)Nc1cc(Cl)ccc1N1CCCC1,geom_drugs,True,batch1,0.6079601049423218,0.0,0.0,0.5650076270103455
JWZDCGYLIRCGIQ-UHFFFAOYSA-N,JWZDCGYLIRCGIQ,Cc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5641574263572693
JWZHTJMCSZBAJI-UHFFFAOYSA-N,JWZHTJMCSZBAJI,S=C1NC2=C(CCCC2=C2SCCCS2)C(c2ccccc2)N1,geom_drugs,True,batch1,0.6979365348815918,0.0,0.0,0.6474573016166687
JXEKPIMBKKZNHI-UHFFFAOYSA-N,JXEKPIMBKKZNHI,COc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2821424901485443
JXERPFJWDKQVHB-UHFFFAOYSA-N,JXERPFJWDKQVHB,O=C1CC(Nc2cc(=O)[nH]c(=O)[nH]2)C(=O)N1c1ccccc1Cl,geom_drugs,True,batch1,1.0,0.0035652206279337,0.042537122964859,0.4832602441310882
JXFFAYKSRDPXQX-UHFFFAOYSA-N,JXFFAYKSRDPXQX,Cc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.5431106090545654
JXQDGDGUFNMCTL-UHFFFAOYSA-N,JXQDGDGUFNMCTL,O=C(CN1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,geom_drugs,True,batch1,0.8754721879959106,0.0038227855693548,0.0451179780066013,0.0906665921211242
JXQQFRYHUCJKGN-UHFFFAOYSA-N,JXQQFRYHUCJKGN,O=C1CCCN2N=C(SCC(=O)Nc3cccc(Cl)c3)SC2=N1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.6816042065620422
JXTCBBRMDNXMEA-UHFFFAOYSA-N,JXTCBBRMDNXMEA,OC(c1ccc(F)cc1)C(CN1CCOCC1)c1ccccc1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.0
JYARMSNFYSFYHD-BMRADRMJSA-O,JYARMSNFYSFYHD,CCCCNC(=O)C1CC[NH+](C/C(C)=C/c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0909552872180938,0.0931282266974449,0.6206876635551453
JYBFMCHYBOJBGL-UHFFFAOYSA-O,JYBFMCHYBOJBGL,C=CCc1ccc(OCCCCC[NH+]2CCOCC2)c(OC)c1,geom_drugs,True,batch1,1.0,0.0621559023857116,0.1245302706956863,0.5101683139801025
JYESTGFNZLZVEM-UHFFFAOYSA-N,JYESTGFNZLZVEM,O=S(=O)(c1cc(F)ccc1F)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,1.0,0.1018845960497856,0.1199900060892105,0.9249037504196168
JYIYODBZPFADMC-RMKNXTFCSA-N,JYIYODBZPFADMC,O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0135113289579749,0.1445222347974777,0.0
JYMOBQLSSLRCRX-UHFFFAOYSA-N,JYMOBQLSSLRCRX,CCC(C)N1C(=S)SC(C)(C)C1N(O)C(=O)NC1CCCCC1,geom_drugs,True,batch1,0.9014156460762024,0.0390696786344051,0.0415744930505752,0.3671436011791229
JYTHHZBKYBVDOX-UHFFFAOYSA-N,JYTHHZBKYBVDOX,CCN(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.1040369346737861,0.1124082431197166,0.6505639553070068
JYXKYRCFQFNEGR-UHFFFAOYSA-N,JYXKYRCFQFNEGR,CC(C)c1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
JYZOFQKVYYSUSF-UHFFFAOYSA-N,JYZOFQKVYYSUSF,Cc1cc(S(=O)(=O)N2CCN(c3ccccc3O)CC2)c(C)s1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
JZHIXFGGSZLEKB-UHFFFAOYSA-O,JZHIXFGGSZLEKB,CCC(C)[NH2+]CCOc1ccc(C(C)(C)c2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.123510293662548,0.1298611313104629,0.5063501000404358
JZIXSJLUBHNHOB-UHFFFAOYSA-N,JZIXSJLUBHNHOB,CCOc1ccc(NC2OC(C)C(O)C(O)C2O)c([N+](=O)[O-])c1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.3504750430583954
JZKHEQNVPMKGTA-UHFFFAOYSA-N,JZKHEQNVPMKGTA,Cc1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n(C)n1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3998430967330932
JZOUEJWRIHJPQQ-UHFFFAOYSA-N,JZOUEJWRIHJPQQ,CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
JZQNRPFMLZZUCF-UHFFFAOYSA-N,JZQNRPFMLZZUCF,CN1CCN(c2nc(-c3ccccc3)ncc2S(C)(=O)=O)CC1,geom_drugs,True,batch1,0.86733478307724,0.0105808041989803,0.1382749080657959,0.6177741885185242
JZTYHTZWVZOMLG-UHFFFAOYSA-N,JZTYHTZWVZOMLG,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1C,geom_drugs,True,batch1,0.8973469734191895,0.0013380864402279,0.054431602358818,0.2068304717540741
JZYMMPDVTZOLCE-ZHACJKMWSA-N,JZYMMPDVTZOLCE,C/C(=C\C(=O)c1ccc(Br)cc1)NNC(=O)c1ccc(O)cc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.872093141078949
KAASKFOHIOEMKL-UHFFFAOYSA-N,KAASKFOHIOEMKL,O=C(NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.6315755248069763
KAAZGXDPUNNEFN-UHFFFAOYSA-N,KAAZGXDPUNNEFN,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch1,0.8754721879959106,0.0395965352654457,0.1368613392114639,0.2360372990369796
KABFROZXSWTVJW-UHFFFAOYSA-N,KABFROZXSWTVJW,Cc1ccccc1NC(=O)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch1,0.9711086750030518,0.017955582588911,0.0432304218411445,0.2038383781909942
KAJPVMULMSGINY-UHFFFAOYSA-N,KAJPVMULMSGINY,O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
KAVLQPKLORUJNG-UHFFFAOYSA-N,KAVLQPKLORUJNG,CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1,geom_drugs,True,batch1,0.9929835200309752,0.0301627181470394,0.0469861924648284,0.358413964509964
KAWRECNOSIGRKM-UHFFFAOYSA-O,KAWRECNOSIGRKM,Cc1cc(C)cc(N2C(N)=NC([NH3+])=NC2c2cccc(Cl)c2)c1,geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.3633448183536529
KAXDVQNOXGRPQB-XMHGGMMESA-N,KAXDVQNOXGRPQB,CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(C)CC1,geom_drugs,True,batch1,0.8017104268074036,0.034034214913845,0.0384243801236152,0.5353200435638428
KAYAJDTZYMKHKJ-UHFFFAOYSA-N,KAYAJDTZYMKHKJ,COC(=O)c1sc(N2CCN(c3ccc(Cl)cc3)CC2)nc1N,geom_drugs,True,batch1,1.0,0.0292460024356842,0.0466358512639999,0.7293017506599426
KAZIDGJQPDRPEV-UHFFFAOYSA-O,KAZIDGJQPDRPEV,Cc1ccccc1C1(CC[NH+]2CCCCC2)CCOC(C)(C)C1,geom_drugs,True,batch1,1.0,0.1115959733724594,0.1144756227731704,0.7786321043968201
KBBOFHBGZRFDGF-UHFFFAOYSA-N,KBBOFHBGZRFDGF,NC(=O)C1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1,geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.0
KBHXJYVFXIBBSE-UHFFFAOYSA-O,KBHXJYVFXIBBSE,O=C1CN(C(=O)C[NH2+]Cc2cccc(Cl)c2)c2ccccc2N1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6132357716560364
KBOTXFWOSCANGP-XSFVSMFZSA-N,KBOTXFWOSCANGP,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2cccnc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3425760269165039
KCBGYTVBYJSYJF-UHFFFAOYSA-N,KCBGYTVBYJSYJF,COCCC1=NN(c2nc3ccccc3s2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch1,0.8183004260063171,0.0010130479931831,0.0062916479073464,0.2828046977519989
KCHFGJOXPLWNIY-VCHYOVAHSA-N,KCHFGJOXPLWNIY,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C(N)N)cc1,geom_drugs,True,batch1,0.0737617462873458,0.0002313258009962,0.0358124077320098,0.0
KCJXBHHZBRXOJK-UHFFFAOYSA-N,KCJXBHHZBRXOJK,CC1CC(C)CN(CCCn2c(=S)[nH]c3ccccc3c2=O)C1,geom_drugs,True,batch1,1.0,0.0645989850163459,0.1342649012804031,0.0
KCJYQYRMWMIIPG-UHFFFAOYSA-N,KCJYQYRMWMIIPG,COc1ccc(S(=O)(=O)N2CCSC2c2ccc(N)cc2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.1459251046180725
KCXDZWBLLFAVEN-UHFFFAOYSA-N,KCXDZWBLLFAVEN,OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
KCXRFPVWRAOSNT-UHFFFAOYSA-N,KCXRFPVWRAOSNT,Cc1cc(C)nc(N2CCCC(C(=O)NCc3cccs3)C2)n1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3632151484489441
KDHMYSSPRFRNGI-GZTJUZNOSA-N,KDHMYSSPRFRNGI,COc1ccc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1,geom_drugs,True,batch1,0.8195165395736694,0.000551413744688,0.0487933903932571,0.0
KDHSRBWIYXRIMD-RCCKNPSSSA-N,KDHSRBWIYXRIMD,C/C(=N\NC(=O)CCCNc1ccc(C)cc1)c1ccccn1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.0
KDIIQZAHDUSVDR-XVNBXDOJSA-N,KDIIQZAHDUSVDR,CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.3560087084770202
KDKOAJMNSAZFPX-UHFFFAOYSA-O,KDKOAJMNSAZFPX,CC(C)(C)c1cc(C2=CSC3=NCC[NH+]23)cc(C(C)(C)C)c1O,geom_drugs,True,batch1,0.7716982960700989,0.0385167934000492,0.1151311993598938,0.0173527020961046
KDLVYURNHIOMKF-UHFFFAOYSA-N,KDLVYURNHIOMKF,CC(C)c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4835813343524933
KDQJYEGHFVYYEB-UHFFFAOYSA-N,KDQJYEGHFVYYEB,CCN1CCc2nc(NC(=O)c3cc(F)c(F)cc3Cl)sc2C1,geom_drugs,True,batch1,0.8333140015602112,0.1407632976770401,0.1411756128072738,0.3966619968414306
KDRAANJSOLLKJE-UHFFFAOYSA-N,KDRAANJSOLLKJE,CN(C)CCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0079054646193981,0.0881662964820861,0.2136939316987991
KDTQOMAOBSLHNK-UHFFFAOYSA-N,KDTQOMAOBSLHNK,COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.6117161512374878
KEIOPHADMUNWSQ-UHFFFAOYSA-N,KEIOPHADMUNWSQ,CCN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1,geom_drugs,True,batch1,1.0,0.1191335916519165,0.1218884587287902,0.8180404901504517
KEKNCTJRQKEQJB-UHFFFAOYSA-N,KEKNCTJRQKEQJB,Cc1cc(=O)[nH]c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,geom_drugs,True,batch1,0.8932783007621765,0.0098391529172658,0.0417233295738697,0.6837148666381836
KELIIELPNCZLGM-UHFFFAOYSA-N,KELIIELPNCZLGM,CCOc1ccc(NC(=O)CC2SC(N)=NC2=O)c([N+](=O)[O-])c1,geom_drugs,True,batch1,0.4466391503810882,0.0,0.0,0.4342586100101471
KENXSVKPYZUWFP-UHFFFAOYSA-N,KENXSVKPYZUWFP,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1,geom_drugs,True,batch1,1.0,0.0004716039111372,0.0485407076776027,0.0
KEQSOUMJJLVRRL-UHFFFAOYSA-N,KEQSOUMJJLVRRL,O=C(CC1=NCCNC(c2ccccc2)C1)c1ccccc1O,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.2140664905309677
KEQXMZGJPSYTFJ-OUKQBFOZSA-N,KEQXMZGJPSYTFJ,COc1ccccc1/C=C/C(=O)NC(=S)N(C)C1CCCCC1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.0985362082719802
KEVDOQFNIBBHDJ-ZPHPHTNESA-N,KEVDOQFNIBBHDJ,C=CCS/C(=N\n1cnc2ccccc2c1=O)N1CCCCC1,geom_drugs,True,batch1,0.5504130125045776,0.0832665711641311,0.0913358107209205,0.4729272425174713
KFACTYZYLQANCZ-UHFFFAOYSA-N,KFACTYZYLQANCZ,COc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.1831225305795669
KFDIJWYEMTYRGK-UHFFFAOYSA-N,KFDIJWYEMTYRGK,CC1=C(CCN2CCN(C(C)C)C(CCO)C2)C(C)(C)CCC1,geom_drugs,True,batch1,1.0,0.0213054101914167,0.1222472339868545,0.5652168393135071
KFDKMBIZEXPTMG-RMKNXTFCSA-N,KFDKMBIZEXPTMG,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2)c1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.5233879685401917
KFEMFCMBGOWSRW-UHFFFAOYSA-N,KFEMFCMBGOWSRW,COc1cccc(C=Nc2ccc(N3CCOCC3)cc2)c1O,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.2674389779567718
KFHAJBKMLSDYTQ-UHFFFAOYSA-N,KFHAJBKMLSDYTQ,O=C(NCC(c1cccnc1)N1CCOCC1)C1CCCCC1,geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.4032798111438751
KFMXXPMIMXBBFO-UHFFFAOYSA-N,KFMXXPMIMXBBFO,CCCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.2329960614442825
KFNGBJMSGPUDFB-UHFFFAOYSA-N,KFNGBJMSGPUDFB,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccco1,geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.1823448538780212
KFQVBMYIVLDQKV-UHFFFAOYSA-N,KFQVBMYIVLDQKV,Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,geom_drugs,True,batch1,0.8495286703109741,0.0449353605508804,0.1287032067775726,0.223735436797142
KGFHJSQGGGENNY-UHFFFAOYSA-N,KGFHJSQGGGENNY,O=C(NCc1ccccc1)c1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0545304901897907,0.1435935795307159,0.9069824814796448
KGFIAZUOCXTPNH-UHFFFAOYSA-N,KGFIAZUOCXTPNH,CCCC(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
KGFKMQPKZITFIV-UHFFFAOYSA-O,KGFKMQPKZITFIV,C[NH+]1CCC(C2Oc3cc(Cl)ccc3Sc3ccccc32)CC1,geom_drugs,True,batch1,0.7076653242111206,0.0006746316212229,0.138625681400299,0.4922336041927337
KGPCFLBWLRRUGX-UHFFFAOYSA-N,KGPCFLBWLRRUGX,CN(CCCN1CCOCC1)Cc1nc(-c2ccccc2)no1,geom_drugs,True,batch1,1.0,0.1009532734751701,0.1223199516534805,0.4485770165920257
KGPKUNOMVCRWSY-UHFFFAOYSA-N,KGPKUNOMVCRWSY,CSc1nc(NCCCN(C)C)c2c3c(sc2n1)CN(C)CC3,geom_drugs,True,batch1,0.8973469734191895,0.1222980916500091,0.1308420598506927,0.3178208470344543
KGTJWBGDOGMLEC-SFHDDKPDSA-N,KGTJWBGDOGMLEC,Nc1ccc(C(=O)N/N=C\C=C\c2cccc([N+](=O)[O-])c2)cc1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.1177042424678802
KGVIOCBKSCUNMK-UHFFFAOYSA-N,KGVIOCBKSCUNMK,C=CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch1,1.0,0.1288297623395919,0.140683427453041,0.5507454872131348
KGYVKILQXKVWIJ-GZTJUZNOSA-N,KGYVKILQXKVWIJ,COc1ccccc1/C=N/Nc1cc(N(C)C)nc(N(C)C)n1,geom_drugs,True,batch1,1.0,0.0245888456702232,0.0477318316698074,0.5806341171264648
KHGKWBAKIPQODI-UHFFFAOYSA-N,KHGKWBAKIPQODI,Cc1cc(C)cc(NC(=O)C(c2ccccc2)N2CCCC2)c1,geom_drugs,True,batch1,0.9970521926879884,0.0024642215576022,0.1381273865699768,0.1638838946819305
KHGPRVRKSNOHKK-UHFFFAOYSA-N,KHGPRVRKSNOHKK,CCn1c(O)c(N=NC(=S)NCC2CCCO2)c2ccccc21,geom_drugs,True,batch1,0.7757669687271118,0.0,0.0,0.1380954682826995
KHNAOEVGILNIHZ-UHFFFAOYSA-N,KHNAOEVGILNIHZ,COc1ccc(CCNC2CC(=O)N(N(C)C)C2=O)cc1OC,geom_drugs,True,batch1,0.8754721879959106,0.0974813774228096,0.0981965586543083,0.5736655592918396
KHPKXOBKWADBBN-UHFFFAOYSA-N,KHPKXOBKWADBBN,CCOc1ncccc1C(=O)NCC(c1ccccc1)N(C)C,geom_drugs,True,batch1,1.0,0.0531688407063484,0.121167205274105,0.4701984524726867
KHWCGQJRSHSJLZ-UHFFFAOYSA-O,KHWCGQJRSHSJLZ,CC[NH+](CC)CC#CCC1(O)c2ccccc2-c2ccccc21,geom_drugs,True,batch1,1.0,0.0345854759216308,0.1241170167922973,0.9803818464279176
KHWZTZCYFFVNSV-OQLLNIDSSA-N,KHWZTZCYFFVNSV,O=[N+]([O-])c1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.281569093465805
KHYIBZGVCVTATG-UHFFFAOYSA-N,KHYIBZGVCVTATG,Cc1ccc(N2CCN(C(=S)Nc3ccccc3C)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3719070553779602
KICFKAPTQQSDOQ-REZTVBANSA-N,KICFKAPTQQSDOQ,NC(=S)N/N=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1,geom_drugs,True,batch1,0.598231315612793,0.0,0.0,0.6277397871017456
KIOQMKSRJBIIET-UHFFFAOYSA-N,KIOQMKSRJBIIET,Cc1cccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc12,geom_drugs,True,batch1,1.0,0.0547959394752979,0.1459077596664428,0.2812320590019226
KIOXAUGWWYLKKN-UHFFFAOYSA-N,KIOXAUGWWYLKKN,CCC(C)(C)n1nnnc1C(C(C)C)N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.3825935423374176
KIPTWBMEFOKZML-UHFFFAOYSA-N,KIPTWBMEFOKZML,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2,geom_drugs,True,batch1,0.7198113203048706,0.0,0.0,0.2143422216176986
KITXEEDPQOWKDR-UHFFFAOYSA-N,KITXEEDPQOWKDR,O=Cc1c(NCCCN2CCCC2=O)c2ccccc2[nH]c1=O,geom_drugs,True,batch1,0.8535974025726318,0.0,0.0,0.3162435889244079
KIYSXGWRLUGEFE-UHFFFAOYSA-O,KIYSXGWRLUGEFE,O=C(CN1CC[NH+](c2ccccn2)CC1)Nc1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0918780192732811,0.0991591140627861,0.8684887290000916
KJENACGLGLJLSR-UHFFFAOYSA-N,KJENACGLGLJLSR,Cc1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)n[nH]1,geom_drugs,True,batch1,1.0,0.0886135548353195,0.097117505967617,0.944005846977234
KJHGOCSTIPXLON-UZYVYHOESA-N,KJHGOCSTIPXLON,Cc1ccc(NC(=S)N/N=C2/CCCCc3ccccc32)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
KJOMMTWHMFNFFY-UHFFFAOYSA-N,KJOMMTWHMFNFFY,CCN(CC)C(=O)C1CCCN(Cc2ccc(N(C)C)cc2)C1,geom_drugs,True,batch1,1.0,0.0571662820875644,0.1339660435914993,0.0
KJPNURYLCCLOCF-UHFFFAOYSA-N,KJPNURYLCCLOCF,COc1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7873392701148987
KJROHAMFDJJMQK-UHFFFAOYSA-N,KJROHAMFDJJMQK,CC1(C)CC2CC(C)(CN2CC(=O)C(C#N)c2ccccc2)C1,geom_drugs,True,batch1,1.0,0.1205592602491378,0.1208581328392028,0.6307971477508545
KJSIKCOBLYYBMB-WJDWOHSUSA-N,KJSIKCOBLYYBMB,C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(C)c([N+](=O)[O-])c1,geom_drugs,True,batch1,0.7198113203048706,0.0,0.0,0.7565814852714539
KJTHWVPFAQKWNI-UHFFFAOYSA-N,KJTHWVPFAQKWNI,COC(=O)c1ccc(N)c(N=CC2=C(O)CC(C)(C)CC2=O)c1,geom_drugs,True,batch1,1.0,0.0001377716107526,0.0476215220987796,0.0
KKBBEBMBSDHLSB-UHFFFAOYSA-N,KKBBEBMBSDHLSB,Cc1ccc(-c2nc(CN(C)C(C3CC3)C3CC3)c(C)o2)cc1,geom_drugs,True,batch1,1.0,0.0987151563167572,0.1310974657535553,0.5526996850967407
KKHUOFVHGUYCDB-UHFFFAOYSA-N,KKHUOFVHGUYCDB,Cc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0,0.0,0.2390298694372177
KKNKBONMMKSMNC-UHFFFAOYSA-N,KKNKBONMMKSMNC,Cn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,geom_drugs,True,batch1,0.9711086750030518,0.1075107604265213,0.1466149091720581,0.7003821730613708
KKRAAXTUHLXHRU-UHFFFAOYSA-O,KKRAAXTUHLXHRU,Cc1cnc(NC(=O)C[NH+]2CCN(c3ccccc3F)CC2)s1,geom_drugs,True,batch1,1.0,0.0921728834509849,0.0939753651618957,0.7107546329498291
KKSGPNXLNMLXTO-UHFFFAOYSA-N,KKSGPNXLNMLXTO,CC1=C(C(=O)OCC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,geom_drugs,True,batch1,1.0,0.0148450825363397,0.0466726161539554,0.8003572821617126
KKUUWEBHKUKILH-UHFFFAOYSA-N,KKUUWEBHKUKILH,COc1ccc(NC(C)C(=O)Nc2ccc(C#N)cc2)cc1Cl,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.3265850841999054
KKWBALVHTAINIA-UHFFFAOYSA-O,KKWBALVHTAINIA,CN1CC[NH+](C2=Cc3ccccc3Sc3cc(F)ccc32)CC1,geom_drugs,True,batch1,0.86733478307724,4.138909207540564e-05,0.142272487282753,0.1770434230566024
KKZRURRBIJCNAD-UHFFFAOYSA-N,KKZRURRBIJCNAD,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.612459659576416
KLDYAKQJFYRBBG-UHFFFAOYSA-N,KLDYAKQJFYRBBG,CCOC(=O)c1[nH]c(C)c(C(=O)NCCN2CCOCC2)c1C,geom_drugs,True,batch1,1.0,0.0343593992292881,0.0876440331339836,0.0
KLIMHKWADVGJPJ-UDWIEESQSA-O,KLIMHKWADVGJPJ,C[n+]1cccc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,geom_drugs,True,batch1,0.7238799929618835,0.0,0.0,0.3242275416851043
KLJGDXSPTVPDCN-UHFFFAOYSA-N,KLJGDXSPTVPDCN,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1C,geom_drugs,True,batch1,0.8973469734191895,0.0269619580358266,0.1182736009359359,0.3323546648025512
KLSDYSGLGFIDTD-UHFFFAOYSA-O,KLSDYSGLGFIDTD,CCOC(=O)C1CCC[NH+](CC(O)COc2cccc(C)c2)C1,geom_drugs,True,batch1,0.949233889579773,0.0005539845442399,0.0653516352176666,0.0
KLSOKKPCMIODRW-UHFFFAOYSA-N,KLSOKKPCMIODRW,CCOCc1nc(N)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4327108860015869
KLTLOWHDEDDDAB-UHFFFAOYSA-N,KLTLOWHDEDDDAB,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccc(Br)cc1,geom_drugs,True,batch1,0.7230842709541321,0.0029537952505052,0.0474031306803226,0.208362340927124
KMCFQNUVXZAARO-UHFFFAOYSA-N,KMCFQNUVXZAARO,COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1,geom_drugs,True,batch1,0.520400881767273,0.0008573756203986,0.0485446415841579,0.476530909538269
KMCFVSVQNHIJJJ-UHFFFAOYSA-N,KMCFVSVQNHIJJJ,COC(=O)c1cccnc1NC(=S)NNC(=O)c1ccncc1,geom_drugs,True,batch1,0.6938678622245789,0.0011178355198353,0.046536736190319,0.2821588218212127
KMQANTHGYIISKN-UHFFFAOYSA-N,KMQANTHGYIISKN,Cc1ccc(C)c(NC(=O)Cc2nc(CNCC(C)C)cs2)c1,geom_drugs,True,batch1,0.7716982960700989,0.1379762589931488,0.1389890313148498,0.9058460593223572
KMRKSYXGMNOOFC-UHFFFAOYSA-N,KMRKSYXGMNOOFC,CCNC(=S)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.1723794639110565
KNCXBUXQXDXGCX-UHFFFAOYSA-N,KNCXBUXQXDXGCX,COCCN1C2=C(COC(C)(C)C2)C(=S)NC1c1ccccc1,geom_drugs,True,batch1,0.6979365348815918,0.0,0.0,0.5437456369400024
KNKPVSYCYVVIBU-UHFFFAOYSA-O,KNKPVSYCYVVIBU,O=C(Cc1ccccc1)N1CC[NH+](Cc2cccc(Br)c2)CC1,geom_drugs,True,batch1,1.0,0.020269701257348,0.1195528358221054,0.0
KNTIKFKUXZNBRE-UHFFFAOYSA-N,KNTIKFKUXZNBRE,COc1ccc(Cl)cc1NC(=O)CN1c2ccccc2CC1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.5233412981033325
KNUMSOFBNCPLQD-UHFFFAOYSA-N,KNUMSOFBNCPLQD,O=[N+]([O-])c1cccc(CN2CCC(Cc3ccccc3)CC2)c1,geom_drugs,True,batch1,1.0,0.083016313612461,0.1077922582626342,0.5308738350868225
KNZGPDDPLZNEPU-UHFFFAOYSA-N,KNZGPDDPLZNEPU,O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,geom_drugs,True,batch1,0.8430428504943848,9.76641877059592e-06,0.0118444561958312,0.084645114839077
KOAGUSIWENDLRO-UHFFFAOYSA-N,KOAGUSIWENDLRO,CC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C,geom_drugs,True,batch1,1.0,0.0365252308547496,0.0759149566292762,0.0089227547869086
KOAXTNKKEUXCCW-UHFFFAOYSA-N,KOAXTNKKEUXCCW,CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,geom_drugs,True,batch1,0.9427480697631836,0.0,0.0,0.6673834919929504
KOBBXTNLFUYMAG-UHFFFAOYSA-O,KOBBXTNLFUYMAG,CCCC(CCC)C(=O)NC1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.1186848655343055,0.126420646905899,0.669704020023346
KOBCAIVFDHVLSD-UHFFFAOYSA-N,KOBCAIVFDHVLSD,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0004604581336025,0.0463943891227245,0.3055303990840912
KOCNGMAPDRRVRV-MNDPQUGUSA-N,KOCNGMAPDRRVRV,CN(C)CCCNC(=S)/N=c1\sccn1Cc1ccccc1Cl,geom_drugs,True,batch1,0.9014156460762024,0.0455583743751049,0.1065839529037475,0.0
KOLXDKNIPKAYCR-UHFFFAOYSA-N,KOLXDKNIPKAYCR,CC1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3401279151439667
KONJCYYXWVVROS-UHFFFAOYSA-N,KONJCYYXWVVROS,Cc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,geom_drugs,True,batch1,0.7935730814933777,0.1276085972785949,0.1276163756847381,0.8570641279220581
KOPRMVWYVCQZAF-UHFFFAOYSA-N,KOPRMVWYVCQZAF,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.7766880989074707
KOQVGOKQWDKPML-LICLKQGHSA-N,KOQVGOKQWDKPML,CCOC(=O)c1sc(N/N=C/c2ccc(N(C)C)cc2)nc1C,geom_drugs,True,batch1,0.8154478669166565,0.0360194444656372,0.0473315827548503,0.6426002979278564
KOQZPJWLSYLRHV-UHFFFAOYSA-N,KOQZPJWLSYLRHV,CCN1CCCC1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O,geom_drugs,True,batch1,1.0,0.0654076039791107,0.1453852951526641,0.9333991408348083
KOYICGYXDCTHSW-UHFFFAOYSA-O,KOYICGYXDCTHSW,CCC(=O)OC1(Cc2ccc(CC)cc2)CC(C)[NH+](C)CC1C,geom_drugs,True,batch1,1.0,0.0077661229297518,0.0707777887582779,0.344052106142044
KPBODYQYWRIFET-UHFFFAOYSA-N,KPBODYQYWRIFET,O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NCc1ccco1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.4057076275348663
KPHMGMVKIODVRX-UHFFFAOYSA-N,KPHMGMVKIODVRX,O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCC2,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.2374363988637924
KPJRRWCLHUKDJO-UHFFFAOYSA-N,KPJRRWCLHUKDJO,CCCc1[nH]nc2c1C(c1ccccc1OC)C(C#N)=C(N)O2,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.5527459383010864
KPJSGSSEDJHIOL-UHFFFAOYSA-N,KPJSGSSEDJHIOL,O=C(CN1CCCC1)NN=C(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,0.8195165395736694,3.718620791914873e-05,0.1422721892595291,0.2737932205200195
KPWOBAHSDVOJTI-UHFFFAOYSA-N,KPWOBAHSDVOJTI,Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(C(C)C)C1=O,geom_drugs,True,batch1,0.949233889579773,0.0416018143296241,0.0441563613712787,0.6993347406387329
KPZTYFJZQWHZPA-UHFFFAOYSA-N,KPZTYFJZQWHZPA,CC(C)Nc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1,geom_drugs,True,batch1,0.9905663132667542,0.0012440617429092,0.0114669390022754,0.6433546543121338
KQFRMXRIJMTJPE-JXMROGBWSA-N,KQFRMXRIJMTJPE,CCNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1=O,geom_drugs,True,batch1,0.9808375239372252,0.0,0.0,0.0523624643683433
KQXJHNCMKCMCOA-UHFFFAOYSA-O,KQXJHNCMKCMCOA,CCOC(=O)N1CC[NH+](CC(O)COCc2ccccc2)CC1,geom_drugs,True,batch1,0.8535974025726318,0.0323320031166076,0.0653295293450355,0.0
KQXXVDFKCXFPEI-UHFFFAOYSA-N,KQXXVDFKCXFPEI,FC(F)(F)c1cnc(NNC(=S)Nc2ccc(Cl)cc2)c(Cl)c1,geom_drugs,True,batch1,0.9305870532989502,0.0113207157701253,0.0115656740963459,0.7291654348373413
KQYNMECQRLBFQR-UHFFFAOYSA-N,KQYNMECQRLBFQR,CCOC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc(C)c1C,geom_drugs,True,batch1,1.0,0.02515241317451,0.0770606249570846,0.0
KQZAADVIPYEAPV-UHFFFAOYSA-N,KQZAADVIPYEAPV,CCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3342655897140503
KRGVSBWMMUEUNW-UHFFFAOYSA-N,KRGVSBWMMUEUNW,CSc1ncc(CN2CCN(CCC(C)C)C(CCO)C2)cn1,geom_drugs,True,batch1,0.9751774072647096,0.0177589952945709,0.0973829329013824,0.3365204036235809
KRHGFFVACNBCKL-UHFFFAOYSA-N,KRHGFFVACNBCKL,CC(=O)c1ccc(NC(=O)C(C)NCc2ccccc2Cl)cc1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.0
KRHNITUNFLTWJN-UHFFFAOYSA-N,KRHNITUNFLTWJN,Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2ccccc2Cl)c1,geom_drugs,True,batch1,1.0,0.0410846732556819,0.0426247306168079,0.4786370396614074
KRSWYPWIRLABIP-UHFFFAOYSA-N,KRSWYPWIRLABIP,COCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,geom_drugs,True,batch1,1.0,0.0469369180500507,0.0469738468527793,0.5010847449302673
KRVHQUGJZLZZNE-FRKPEAEDSA-N,KRVHQUGJZLZZNE,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1Br,geom_drugs,True,batch1,0.8227894902229309,0.0,0.0,0.0581990294158458
KSAAXJRGUIEHCC-UHFFFAOYSA-N,KSAAXJRGUIEHCC,O=C(CNc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.3819889426231384
KSABWYBEPQXRRV-UHFFFAOYSA-N,KSABWYBEPQXRRV,CCCCCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch1,0.6679243445396423,0.0,0.0,0.9247710704803468
KSEYRUGYKHXGFW-UHFFFAOYSA-O,KSEYRUGYKHXGFW,C=CC[NH+]1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC,geom_drugs,True,batch1,1.0,0.0941816344857215,0.1332382261753082,0.4027675688266754
KSFMYUGUDNJPKX-UHFFFAOYSA-N,KSFMYUGUDNJPKX,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCN(C)CC1,geom_drugs,True,batch1,1.0,0.0239412058144807,0.1391161680221557,0.539735734462738
KSLIZUOIYFMWMN-UHFFFAOYSA-O,KSLIZUOIYFMWMN,Cc1nc(NCC[NH+]2CCOCC2)c2oc3ccccc3c2n1,geom_drugs,True,batch1,0.9410965442657472,0.0771490111947059,0.140695258975029,0.5866550207138062
KSWIZWIRPZPLCA-UHFFFAOYSA-N,KSWIZWIRPZPLCA,O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0875016823410987,0.111512117087841,0.3530155718326568
KSYCFRDZEGMVFC-UHFFFAOYSA-N,KSYCFRDZEGMVFC,Cc1cccc(CSC(Nc2ccc(F)cc2)=C(C#N)C#N)c1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.4888504147529602
KSZVKJDRVNASKH-UHFFFAOYSA-N,KSZVKJDRVNASKH,O=[N+]([O-])c1cc([N+](=O)[O-])c(CCN2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,0.6282434463500977,0.0707978308200836,0.0749440491199493,0.7778531908988953
KTRRUWMJMNXPMQ-DEDYPNTBSA-N,KTRRUWMJMNXPMQ,N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.7284735441207886
KUELIABHYXYLEG-UHFFFAOYSA-N,KUELIABHYXYLEG,O=C(O)c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,0.598231315612793,0.0,0.0,0.1197830811142921
KUHORJHXHLMQHF-MRXNPFEDSA-N,KUHORJHXHLMQHF,Cc1ccc2oc(C(=O)N3CCN(C)C[C@@H]3C(C)C)c(C)c2c1,geom_drugs,True,batch1,1.0,0.0002640822494868,0.1260432749986648,0.2308327704668045
KUIJNBRJGPMTNB-RQZCQDPDSA-N,KUIJNBRJGPMTNB,CCNc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1,geom_drugs,True,batch1,0.7935730814933777,0.0499333217740058,0.0874124839901924,0.3192470669746399
KUMJOEIDUBIZBL-UHFFFAOYSA-N,KUMJOEIDUBIZBL,Cc1ccsc1C(=O)C1CCCN(Cc2cnc(N(C)C)s2)C1,geom_drugs,True,batch1,1.0,0.0197994969785213,0.1054477915167808,0.0
KUVBPQUIWZPFRC-UHFFFAOYSA-N,KUVBPQUIWZPFRC,CN(C)S(=O)(=O)c1cc(C(=O)O)c(NC2CCCCC2)cc1Cl,geom_drugs,True,batch1,0.9589627385139464,0.0,0.0,0.0
KVGFHVXQOJFYEL-CAOOACKPSA-N,KVGFHVXQOJFYEL,O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccccc2Cl)ccc1Cl,geom_drugs,True,batch1,0.8154478669166565,0.0,0.0,0.6728084683418274
KVKNNWCEKLSEQH-KOWPSSNVSA-N,KVKNNWCEKLSEQH,Clc1ccccc1CN1CCN(/N=C/C=C/c2ccco2)CC1,geom_drugs,True,batch1,1.0,0.0423723272979259,0.1290710866451263,0.0
KVKNNWCEKLSEQH-QZMFMALVSA-N,KVKNNWCEKLSEQH,Clc1ccccc1CN1CCN(/N=C/C=C\c2ccco2)CC1,geom_drugs,True,batch1,1.0,0.0657704621553421,0.1317764371633529,0.0
KVNPXDSQQHXYPR-UHFFFAOYSA-N,KVNPXDSQQHXYPR,N/C(=N\OC(=O)CCCOc1ccccc1)c1cccc(Br)c1,geom_drugs,True,batch1,0.7976417541503906,0.0361282490193843,0.043183397501707,0.8672850131988525
KVQKGENMKPNGHU-UHFFFAOYSA-N,KVQKGENMKPNGHU,Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0004679828416556,0.0549135245382785,0.0
KVRZGGZYHGXCED-UHFFFAOYSA-N,KVRZGGZYHGXCED,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0277242176234722,0.0379069596529006,0.7170256972312927
KVYUUDFRZRYYEE-UHFFFAOYSA-O,KVYUUDFRZRYYEE,CCCOC(=O)CCCCCCCCC(O)C[NH+]1CCCCC1,geom_drugs,True,batch1,1.0,0.0573988370597362,0.0739714056253433,0.3681653141975403
KVZQWESCFRSSID-UHFFFAOYSA-N,KVZQWESCFRSSID,N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1,geom_drugs,True,batch1,0.8920621871948242,0.00241843261756,0.1326746940612793,0.0
KWCXMEVQZVHDRD-UHFFFAOYSA-N,KWCXMEVQZVHDRD,O=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1,geom_drugs,True,batch1,1.0,0.1280128210783004,0.1357665657997131,0.3637767136096954
KWFHBIXCKVTOCW-UHFFFAOYSA-N,KWFHBIXCKVTOCW,COc1cc(OC)c(OC)cc1CN1CCc2ccccc2C1,geom_drugs,True,batch1,1.0,0.0471241101622581,0.120513416826725,0.2332909852266311
KWJOIVVVGPKXJB-UHFFFAOYSA-N,KWJOIVVVGPKXJB,CN(C)S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch1,0.9792460799217224,0.0013407377991825,0.1642385125160217,0.3872844278812408
KWJOJWBRBSATIB-UHFFFAOYSA-N,KWJOJWBRBSATIB,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1Br,geom_drugs,True,batch1,1.0,0.1205891296267509,0.1210435330867767,0.6031793355941772
KWPWPDLRHPHSLD-UHFFFAOYSA-N,KWPWPDLRHPHSLD,CN1C2CCC1CC(NC(=O)CSCc1ccc(Cl)cc1Cl)C2,geom_drugs,True,batch1,1.0,0.0405335202813148,0.1323559135198593,0.6202875375747681
KWSJNROGXMPADP-UHFFFAOYSA-N,KWSJNROGXMPADP,CCOCCCNCc1ccc(OCc2ccccc2Cl)cc1,geom_drugs,True,batch1,1.0,0.1338570863008499,0.1382938474416732,0.8110484480857849
KXFYGCOGCADHLM-UHFFFAOYSA-N,KXFYGCOGCADHLM,COc1ccccc1C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch1,0.9468167424201964,0.0224574822932481,0.1432172954082489,0.0
KXJASCAFXNJTIL-UHFFFAOYSA-N,KXJASCAFXNJTIL,COC(CNc1nc(SC)nc2sc3c(c12)CCN(C)C3)OC,geom_drugs,True,batch1,0.676061749458313,0.0919802337884903,0.1527681946754455,0.8784157633781433
KXLWGISGAYOVMY-UHFFFAOYSA-N,KXLWGISGAYOVMY,FC(F)(F)c1cnc(NNC(=S)Nc2ccccc2Cl)c(Cl)c1,geom_drugs,True,batch1,0.9305870532989502,0.011032753624022,0.011501558125019,0.7138593196868896
KXPLUTCHIGLLEB-UHFFFAOYSA-N,KXPLUTCHIGLLEB,CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.3024225831031799
KXRGVXSOLQFKGF-UHFFFAOYSA-N,KXRGVXSOLQFKGF,COc1cc(NC(C)CCc2ccccc2)cc(OC)c1OC,geom_drugs,True,batch1,1.0,0.0,0.0,0.2005674988031387
KXSANEXATXVKJR-UHFFFAOYSA-N,KXSANEXATXVKJR,Cc1ccc(OCC(=O)NNC(=S)NC(=O)C(C)(C)C)c(Br)c1,geom_drugs,True,batch1,0.9703129529953004,0.0,0.0,0.0
KXUMMGRAULKKMW-UHFFFAOYSA-N,KXUMMGRAULKKMW,CC1CCCC(NC(=O)CC2Nc3ccccc3NC2=O)C1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.5642141103744507
KYBLETXRWFZIMH-UHFFFAOYSA-N,KYBLETXRWFZIMH,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0769585520029068,0.0769722610712051,0.8870058059692383
KYDNJCDNCBBPRQ-UHFFFAOYSA-O,KYDNJCDNCBBPRQ,Cc1ccc(S(=O)(=O)N2CC[NH+](C3CC4CCC3C4)CC2)cc1,geom_drugs,True,batch1,1.0,0.1025476455688476,0.1126133278012275,0.3769501745700836
KYJZBGAMHLCFOI-UHFFFAOYSA-O,KYJZBGAMHLCFOI,COc1ccc(C[NH2+]CC(=O)N2CCC3(CC2)OCCO3)cc1,geom_drugs,True,batch1,0.8235852122306824,0.012335387058556,0.1370575278997421,0.0
KYQYSANJUCXXCA-AWQFTUOYSA-N,KYQYSANJUCXXCA,COc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1,geom_drugs,True,batch1,0.6938678622245789,0.0278265383094549,0.0426754765212535,0.7520928382873535
KYTSCFXYNMYHRO-UHFFFAOYSA-N,KYTSCFXYNMYHRO,CC(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1,geom_drugs,True,batch1,0.7279486656188965,0.0,0.0,0.114461712539196
KYYQXFGUQDRCMC-UHFFFAOYSA-N,KYYQXFGUQDRCMC,CNC(=S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC,geom_drugs,True,batch1,1.0,0.0,0.0,0.6424109935760498
KZBDOOQOXRAPQK-UHFFFAOYSA-N,KZBDOOQOXRAPQK,COc1ccnc(CSC(N)=Nc2ccccc2C(F)(F)F)c1,geom_drugs,True,batch1,0.7238799929618835,0.002956808777526,0.012748273089528,0.8614071011543274
KZLHEJJWQRKCFX-UHFFFAOYSA-N,KZLHEJJWQRKCFX,CNC(C(=O)c1ccccc1)C(OC(C)C)c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
KZYQYZPANJVPPY-UHFFFAOYSA-N,KZYQYZPANJVPPY,CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.1417818665504455
LAHHBAVOMCLJRP-UHFFFAOYSA-N,LAHHBAVOMCLJRP,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N,geom_drugs,True,batch1,0.9929835200309752,0.0251531451940536,0.0447185561060905,0.4348419904708862
LAHWQRXEXXAMKI-UHFFFAOYSA-N,LAHWQRXEXXAMKI,Cc1ccc(C)c(NC(=S)NCC(c2ccccc2)N(C)C)c1,geom_drugs,True,batch1,1.0,0.0297332070767879,0.1401729881763458,0.4175814986228943
LAIKYBPGJIDSCG-UHFFFAOYSA-N,LAIKYBPGJIDSCG,CCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,geom_drugs,True,batch1,1.0,0.071822203695774,0.0762323960661888,0.802659273147583
LAJSBHAVECXRJL-CMDGGOBGSA-N,LAJSBHAVECXRJL,COCCOC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,geom_drugs,True,batch1,0.8714034557342529,0.0005113713559694,0.048891257494688,0.0176790375262498
LANJUGQIVXWXNW-UHFFFAOYSA-N,LANJUGQIVXWXNW,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCOCC2)C1,geom_drugs,True,batch1,1.0,0.0856308788061142,0.1268842816352844,0.9394714832305908
LASGEMOQFMYNOO-UHFFFAOYSA-N,LASGEMOQFMYNOO,Cc1ccc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3848232924938202
LAYHDBGCZFSIEI-UHFFFAOYSA-N,LAYHDBGCZFSIEI,CC(NC(=O)c1ccncc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.0
LBBDDTWPDCMTDV-UHFFFAOYSA-N,LBBDDTWPDCMTDV,CN(C)CCCNC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1,geom_drugs,True,batch1,1.0,0.1034810319542884,0.141241580247879,0.9636586308479308
LBHLPIILGWKPLK-VCHYOVAHSA-N,LBHLPIILGWKPLK,Cc1cccc(C)c1NC(=S)N/N=C/c1ccccc1C(=O)O,geom_drugs,True,batch1,0.8413913249969482,0.0,0.0,0.8080002665519714
LBLQFHVWJCFFNM-UHFFFAOYSA-N,LBLQFHVWJCFFNM,O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,0.7238799929618835,0.0,0.0,0.3420091271400451
LBPNLUVZWPDUSQ-UHFFFAOYSA-N,LBPNLUVZWPDUSQ,Cn1cccc1CN1CCN(C(=O)COc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0555565804243087,0.1222473010420799,0.4119608104228973
LBQHDKGAMWIKTR-UHFFFAOYSA-N,LBQHDKGAMWIKTR,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch1,0.7676295638084412,0.0,0.0,0.5854645371437073
LBWVREOTAAHOFB-UHFFFAOYSA-N,LBWVREOTAAHOFB,Cc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0843554958701133,0.0850264206528663,0.5798661708831787
LBXAQJLJXKIVBC-UHFFFAOYSA-N,LBXAQJLJXKIVBC,CC1=C(C(=O)N2CCOCC2)C(c2ccc(Cl)cc2)NC(=S)N1,geom_drugs,True,batch1,0.7336087822914124,0.0,0.0,0.2115515023469925
LBZHKJRGPRPERL-KGENOOAVSA-N,LBZHKJRGPRPERL,Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)c(C)c1,geom_drugs,True,batch1,1.0,0.0889828652143478,0.1013292595744133,0.4413208961486816
LCEWPYXCCGPGDU-UHFFFAOYSA-N,LCEWPYXCCGPGDU,CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)c1ccccc1,geom_drugs,True,batch1,0.6201061010360718,6.351418164740608e-07,0.0357684269547462,0.0
LCPGHQQOSLCWNT-UHFFFAOYSA-N,LCPGHQQOSLCWNT,CCOC(=O)N1CCN(CC(O)c2ccc3cc[nH]c3c2)CC1,geom_drugs,True,batch1,0.953302562236786,0.0190147180110216,0.0448558032512664,0.6322283148765564
LCPLYSKJFSJOKV-UHFFFAOYSA-N,LCPLYSKJFSJOKV,CCCCNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.0
LCWQUHMXFPMYBO-UHFFFAOYSA-N,LCWQUHMXFPMYBO,NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch1,0.7416861057281494,0.0447292439639568,0.0451817922294139,0.0
LCYUQYXFWWZKIS-UHFFFAOYSA-N,LCYUQYXFWWZKIS,CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.174734279513359
LDBGOOOMIGZXDK-UHFFFAOYSA-N,LDBGOOOMIGZXDK,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(N)(=O)=O)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1973875015974044
LDHXJYGJEQNKCT-UHFFFAOYSA-N,LDHXJYGJEQNKCT,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1853021085262298
LDJNCBCUJZPRIR-UHFFFAOYSA-N,LDJNCBCUJZPRIR,CCN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.2940801084041595
LDPVVNDKMYYPPP-UHFFFAOYSA-N,LDPVVNDKMYYPPP,COc1cccc(NC(=O)C2CCN(c3cnccn3)CC2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
LDQIUPRDXQVZGC-LRDDRELGSA-N,LDQIUPRDXQVZGC,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1857101023197174
LDQIUPRDXQVZGC-WBMJQRKESA-N,LDQIUPRDXQVZGC,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,geom_drugs,True,batch1,1.0,0.1092740595340728,0.1318947076797485,0.646032452583313
LDSNBMFABAORFZ-UHFFFAOYSA-N,LDSNBMFABAORFZ,CCSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.4591577351093292
LDTFDSOEKZQFEV-FPLPWBNLSA-N,LDTFDSOEKZQFEV,CN1CCc2c(sc3c2C(=O)NC(/C=C\c2ccccc2)N3)C1,geom_drugs,True,batch1,1.0,0.1500397622585296,0.1506665796041488,0.701239824295044
LDXJDMVAKXLIFS-UHFFFAOYSA-N,LDXJDMVAKXLIFS,O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,1.0,0.0254077799618244,0.119471825659275,0.1557002812623977
LDYQUWYSUXJHLR-UHFFFAOYSA-N,LDYQUWYSUXJHLR,O=S(=O)(N1CCCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.345374584197998
LEBUMKBXBGVEFY-UHFFFAOYSA-N,LEBUMKBXBGVEFY,CCCN1CCC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,geom_drugs,True,batch1,0.9970521926879884,0.0242075510323047,0.1250726878643036,0.0
LECPJKATPJRAMB-UHFFFAOYSA-N,LECPJKATPJRAMB,O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCC2CCCCC21,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.1602790206670761
LECVQLMDTQXBAE-UHFFFAOYSA-N,LECVQLMDTQXBAE,CCC1CCCN1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O,geom_drugs,True,batch1,1.0,0.0478855893015861,0.1301479786634445,0.0
LEDJXOPCUVSQRL-UHFFFAOYSA-N,LEDJXOPCUVSQRL,CC(C)N1CCN(Cc2cnc(N3CCCC3)s2)CC1CCO,geom_drugs,True,batch1,1.0,0.0528973340988159,0.1120251342654228,0.4702802300453186
LEPTZMIPVUDRNO-UHFFFAOYSA-N,LEPTZMIPVUDRNO,c1ccc(CCC2CCCCN2Cc2nc(C3CC3)no2)cc1,geom_drugs,True,batch1,1.0,0.0607205368578434,0.1277469843626022,0.8832136392593384
LEQQCEPSIRJURM-UHFFFAOYSA-N,LEQQCEPSIRJURM,CC(NC(=S)Nc1ccccc1C(F)(F)F)C1CC2CCC1C2,geom_drugs,True,batch1,1.0,0.0056919530034065,0.0113840084522962,0.0
LEQRLBXGBHUWSQ-UHFFFAOYSA-N,LEQRLBXGBHUWSQ,Cc1ccc(CNC(=S)Nc2cc(C)ccc2OC(F)F)cc1,geom_drugs,True,batch1,0.9970521926879884,6.409978959709406e-05,0.0075618382543325,0.0646856501698494
LESHKYOXMGUUAJ-UHFFFAOYSA-N,LESHKYOXMGUUAJ,CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.3979470431804657
LFEMUYWTNMTIJK-UHFFFAOYSA-N,LFEMUYWTNMTIJK,O=c1cc(Cl)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch1,1.0,0.024874024093151,0.0270202681422233,0.7196664214134216
LFESZULVHAGOAO-UHFFFAOYSA-N,LFESZULVHAGOAO,COc1cc(NC(=S)N2CCN(CCO)CC2)c(OC)cc1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
LFGIQSMREMPPEE-UHFFFAOYSA-N,LFGIQSMREMPPEE,CCN1CCN(C(=O)C(C)Nc2ccc(OC)cc2OC)CC1,geom_drugs,True,batch1,1.0,0.1283548176288604,0.1284510791301727,0.7516782283782959
LFJFSARQBHGXIU-UHFFFAOYSA-O,LFJFSARQBHGXIU,CN1CCCC(OC(=O)CCCC(=O)OC2CCC[NH+](C)C2)C1,geom_drugs,True,batch1,1.0,0.0341441333293914,0.0817163363099098,0.664193332195282
LFSSKZZSSJEZFQ-UHFFFAOYSA-N,LFSSKZZSSJEZFQ,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(Cl)c1,geom_drugs,True,batch1,0.8276538848876953,0.011561319231987,0.1000567376613617,0.0
LGMJCLFEBXIOAW-UHFFFAOYSA-N,LGMJCLFEBXIOAW,CCN(CC)CCNC(=S)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch1,1.0,0.0075907055288553,0.1204221695661544,0.0
LGMVNSAHYMEUSO-QOKNQOGYSA-N,LGMVNSAHYMEUSO,O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccs3)N3CCC[C@@]123,geom_drugs,True,batch1,1.0,0.1380317509174347,0.1439443975687027,0.7311892509460449
LGRTWEQMDUSWTN-UHFFFAOYSA-N,LGRTWEQMDUSWTN,CCc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2821640968322754
LGXCXDNCBRGOMX-UHFFFAOYSA-O,LGXCXDNCBRGOMX,COc1cccc(C[NH+]2CCCC(C(=O)N3CCCCC3)C2)c1,geom_drugs,True,batch1,1.0,0.1213899031281471,0.1410899311304092,0.4328063130378723
LHIBRKRMOGENOQ-UHFFFAOYSA-N,LHIBRKRMOGENOQ,CCOC(=O)NC(NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,0.7716982960700989,0.0001750209776218,0.0434883832931518,0.0
LHMWCEDVOVBYIR-UHFFFAOYSA-O,LHMWCEDVOVBYIR,OC(COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCCCC1,geom_drugs,True,batch1,1.0,0.035625871270895,0.0985993966460228,0.4351901113986969
LHRSTNSUPXCQEZ-UHFFFAOYSA-O,LHRSTNSUPXCQEZ,CCCCOCCCNCc1cccn1CC[NH+]1CCOCC1,geom_drugs,True,batch1,1.0,0.1359864920377731,0.1360939294099807,0.6076245903968811
LHSFABKSUGCJKP-UHFFFAOYSA-N,LHSFABKSUGCJKP,CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1,geom_drugs,True,batch1,1.0,0.0353307053446769,0.0751318037509918,0.0
LHTCPJYUVYTPMM-UHFFFAOYSA-N,LHTCPJYUVYTPMM,Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2)c1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.6832661628723145
LHWSJOWIMJAGSK-UHFFFAOYSA-N,LHWSJOWIMJAGSK,COc1cccc(C(=O)C2CCCN(Cc3ccccn3)C2)c1,geom_drugs,True,batch1,1.0,0.0472408719360828,0.142286866903305,0.0
LIDKKHXSBONYOA-UHFFFAOYSA-N,LIDKKHXSBONYOA,O=C(NC(=S)N1CCCCC1CO)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,1.0,0.0,0.0,0.4980890154838562
LIEBBPJXOBHPRD-UHFFFAOYSA-N,LIEBBPJXOBHPRD,CCOC(=O)c1sc(C)c(C(=O)NCC(C)(C)CN(C)C)c1N,geom_drugs,True,batch1,1.0,0.0738170444965362,0.0815840512514114,0.7431001663208008
LIIYDSLVNFOSHE-UHFFFAOYSA-O,LIIYDSLVNFOSHE,O=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.4425755143165588
LIKFRIUWQBOVLB-UHFFFAOYSA-N,LIKFRIUWQBOVLB,O=C(NC(=S)Nc1ccc(Cl)cn1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,1.0,0.0,0.0,0.2159617096185684
LIMYOJCJMVMSQY-UHFFFAOYSA-N,LIMYOJCJMVMSQY,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCNCC1,geom_drugs,True,batch1,0.949233889579773,0.0428827963769435,0.0859481319785118,0.0
LIOCDDRFPIFJIS-UHFFFAOYSA-N,LIOCDDRFPIFJIS,Cc1cccc(NC(=S)NNC(=O)c2ccc(O)cc2O)c1C,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.7771120071411133
LISPJOUHPHFRAV-UHFFFAOYSA-N,LISPJOUHPHFRAV,CSc1ncc(CN2CCN(CC=C(C)C)C(CCO)C2)cn1,geom_drugs,True,batch1,0.8495286703109741,0.0112568764016032,0.1384020000696182,0.0
LJDUYNNVIBZNHH-UHFFFAOYSA-O,LJDUYNNVIBZNHH,FC(F)(F)c1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch1,0.8977673649787903,0.0399661399424076,0.0930746421217918,0.0
LJLZKOGLSAUBCZ-UHFFFAOYSA-N,LJLZKOGLSAUBCZ,CCCC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch1,0.7721186280250549,0.0056787268258631,0.0114622795954346,0.0
LJPXNPGXRQLVOP-UHFFFAOYSA-N,LJPXNPGXRQLVOP,Cc1nn(C)c(C)c1-c1c(C#N)c(N)nc2c1CCCCCC2,geom_drugs,True,batch1,0.9751774072647096,0.0,0.0,0.1285879909992218
LJRDXVKDSKNNFK-UHFFFAOYSA-O,LJRDXVKDSKNNFK,O=C(C[NH2+]CC1CCCCC1)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch1,0.8714034557342529,0.0146918920800089,0.0837632119655609,0.9705519676208496
LJRJISMAHQCCFU-UHFFFAOYSA-N,LJRJISMAHQCCFU,Oc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.9735102653503418
LJRZVQSIQJXZGO-INIZCTEOSA-N,LJRZVQSIQJXZGO,NCCCC[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1,geom_drugs,True,batch1,1.0,0.0931280925869941,0.0978371948003768,0.4067552387714386
LJUFQFXDVDKVNZ-UHFFFAOYSA-N,LJUFQFXDVDKVNZ,CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2487019747495651
LJVUQWSZMZRTJL-UHFFFAOYSA-N,LJVUQWSZMZRTJL,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.5339776873588562
LJVVPSDJQQKVBU-UHFFFAOYSA-N,LJVVPSDJQQKVBU,COc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(OC)c1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.3914114236831665
LJWZJNNMHKKEJS-UHFFFAOYSA-N,LJWZJNNMHKKEJS,CCOc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.2114354372024536
LKAUYFUJHOLBHK-UHFFFAOYSA-N,LKAUYFUJHOLBHK,CC(C)CNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1,geom_drugs,True,batch1,0.8973469734191895,0.0463260300457477,0.1196769624948501,0.0
LKCKBYJFXFKLGE-UHFFFAOYSA-O,LKCKBYJFXFKLGE,CCC[NH+](CCC(=O)Nc1cc(OC)cc(OC)c1)CC1CC1,geom_drugs,True,batch1,1.0,0.0353314727544784,0.0768042430281639,0.5625944137573242
LKEXOVTZWKDQIA-UHFFFAOYSA-N,LKEXOVTZWKDQIA,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1C,geom_drugs,True,batch1,0.8714034557342529,0.0001124192858696,0.0471780858933925,0.0863985940814018
LKFYGMKCUDNBOX-UHFFFAOYSA-N,LKFYGMKCUDNBOX,OC1CCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.73259037733078
LKOYRMZRFRTGFR-UHFFFAOYSA-N,LKOYRMZRFRTGFR,CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,geom_drugs,True,batch1,0.8017104268074036,0.0135447839275002,0.0541245155036449,0.3368043303489685
LKPBAAYEESTZDX-UHFFFAOYSA-N,LKPBAAYEESTZDX,O=C(Cn1c(NCCO)nc2ccccc21)NCC1CCCO1,geom_drugs,True,batch1,0.7457547783851624,0.0358167327940464,0.04824198782444,0.3200066983699798
LKSANSVOYIELCV-VCHYOVAHSA-N,LKSANSVOYIELCV,COc1ccc(C(=O)Oc2cccc(/C=N/NC(N)=S)c2)cc1,geom_drugs,True,batch1,1.0,0.0214019007980823,0.0481811985373497,0.0
LKYPNTKQTCZQAK-UHFFFAOYSA-N,LKYPNTKQTCZQAK,CCN(CC)c1ccc(NC(=O)COc2ccc(C)cc2)cc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.4068664014339447
LKYQPNGUQNJTFA-UHFFFAOYSA-N,LKYQPNGUQNJTFA,CC1=C(C#N)C(c2cccnc2)C2=C(N1)c1ccccc1C2=O,geom_drugs,True,batch1,0.7676295638084412,0.0,0.0,0.6256721615791321
LLBGEAGNJNZKNC-UHFFFAOYSA-O,LLBGEAGNJNZKNC,CCCC(c1nnnn1CCC(C)C)[NH+]1CCC(C(N)=O)CC1,geom_drugs,True,batch1,0.9751774072647096,0.0,0.0,0.0
LLGYLCMWPZHOIF-UHFFFAOYSA-O,LLGYLCMWPZHOIF,CCOc1ccc(C[NH2+]CCCSc2ncccn2)cc1OC,geom_drugs,True,batch1,0.8754721879959106,0.0274187047034502,0.133845180273056,0.2746203541755676
LLWJMWIHGDELOZ-UHFFFAOYSA-N,LLWJMWIHGDELOZ,O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0,0.0,0.4707145392894745
LLWQTYQUSRUIBH-UHFFFAOYSA-N,LLWQTYQUSRUIBH,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1,geom_drugs,True,batch1,0.9670400023460388,0.0204058177769184,0.0433441288769245,0.0
LMEKONRXAOSIGP-UHFFFAOYSA-O,LMEKONRXAOSIGP,CC1CCC[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0015681844670325
LMETZBPEKOJDIR-UHFFFAOYSA-N,LMETZBPEKOJDIR,Cc1ccc(S(=O)(=O)NNC(=S)NCCc2ccccc2)cc1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.7716982960700989
LMJXCDRJTCEXON-UHFFFAOYSA-N,LMJXCDRJTCEXON,Cc1cc(C)cc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,geom_drugs,True,batch1,0.8973469734191895,0.0933439135551452,0.1463497579097747,0.5996646881103516
LMPRWFAQGRTBJG-UHFFFAOYSA-N,LMPRWFAQGRTBJG,CCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch1,0.8714034557342529,0.0114150987938046,0.0468088798224926,0.908766269683838
LMWIRTLSASNTCT-UHFFFAOYSA-N,LMWIRTLSASNTCT,Cc1cc(C)cc(NC(=O)C(=O)NCCCN2CCOCC2)c1,geom_drugs,True,batch1,0.8973469734191895,0.0050336462445557,0.0472783967852592,0.1415654420852661
LNCTZEXJDLGDBN-UHFFFAOYSA-O,LNCTZEXJDLGDBN,COc1ccc(OCC(=O)N[NH+]2Cc3ccccc3C2=N)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0482933893799781,0.1719093769788742,0.2601166665554046
LNMGSRIUEOXAQZ-UHFFFAOYSA-N,LNMGSRIUEOXAQZ,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2ccccn2)c1,geom_drugs,True,batch1,0.86733478307724,0.0439683534204959,0.0439994931221008,0.5083726048469543
LNRBQWHWBGLVER-UHFFFAOYSA-N,LNRBQWHWBGLVER,Cc1cccc(NC(=S)NCC(C)CSc2ccc(Cl)cc2)c1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.1714124828577041
LNRWWJJXODNBCX-UHFFFAOYSA-N,LNRWWJJXODNBCX,C=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N,geom_drugs,True,batch1,0.8932783007621765,0.0135638210922479,0.0474270656704902,0.348119854927063
LNVVDMHBYLNVQC-UHFFFAOYSA-N,LNVVDMHBYLNVQC,COc1ccc(CN2CCc3ccccc3C2)c(OC)c1OC,geom_drugs,True,batch1,1.0,0.0732166767120361,0.1525647789239883,0.0
LNZCJNUEANFGNY-UHFFFAOYSA-N,LNZCJNUEANFGNY,COc1ccc(OCC(=O)NC(=S)Nc2ccccc2F)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
LNZWGXVWXZVQRJ-GHRIWEEISA-N,LNZWGXVWXZVQRJ,Cc1ccc(C2=[N+]([O-])C3(CCCCC/C3=N\O)N(O)C2(C)C)o1,geom_drugs,True,batch1,0.6719930768013,6.982047580095241e-07,0.1142677217721939,0.030970599502325
LOEJWLFTVIONJX-VMPITWQZSA-N,LOEJWLFTVIONJX,Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1,geom_drugs,True,batch1,0.949233889579773,0.0676330626010894,0.1279734820127487,0.4357602000236511
LOGMEXMKSKWCOQ-UHFFFAOYSA-N,LOGMEXMKSKWCOQ,Cc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1C,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.0
LOOLKABXCMMKJI-UHFFFAOYSA-N,LOOLKABXCMMKJI,CC1CN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC(C)O1,geom_drugs,True,batch1,1.0,0.0938394591212272,0.0948704183101654,0.8798337578773499
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LOXPIYUNAUUKHU-UHFFFAOYSA-O,LOXPIYUNAUUKHU,CCc1cccc(C)c1NC(=O)C[NH+](C)Cc1ccccc1F,geom_drugs,True,batch1,1.0,0.0,0.0,0.3021675646305084
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MCFPJCQKKARTOZ-UHFFFAOYSA-N,MCFPJCQKKARTOZ,Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.0
MCROTVLLGLNWRU-UHFFFAOYSA-O,MCROTVLLGLNWRU,OC(CN1C2=NCCC[NH+]2c2ccccc21)c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.0041527841240167,0.0492201000452041,0.2913650870323181
MCTCFRQYPIHWTI-UHFFFAOYSA-N,MCTCFRQYPIHWTI,CCN(CC)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N,geom_drugs,True,batch1,1.0,0.086562231183052,0.1210993453860282,0.5207492709159851
MCYRPUWJNNPZAT-UHFFFAOYSA-N,MCYRPUWJNNPZAT,CCCCOc1ccc(NC2=NC3(CCCC3)N=C(N)N2)cc1,geom_drugs,True,batch1,1.0,0.0384741835296154,0.0469370707869529,0.3001039624214172
MCYZGALOLSERKJ-UHFFFAOYSA-N,MCYZGALOLSERKJ,CSCCCNC(=S)N1CCN(c2ccc(C(C)=O)cc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2045402377843856
MDBZPIOJVFHPOL-UHFFFAOYSA-N,MDBZPIOJVFHPOL,O=C(O)CC(NCc1ccco1)C(=O)OCCc1ccccc1,geom_drugs,True,batch1,1.0,0.0468435175716877,0.0961228311061859,0.0
MDGJQIRKBQHAMK-UHFFFAOYSA-N,MDGJQIRKBQHAMK,Cc1noc(C)c1NC(=O)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.078277476131916,0.0785613358020782,0.5981488227844238
MDMGFFNYPHLZDG-UHFFFAOYSA-N,MDMGFFNYPHLZDG,O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2020884305238723
MDPWXYGJJWGCNP-UHFFFAOYSA-N,MDPWXYGJJWGCNP,Fc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,geom_drugs,True,batch1,1.0,0.1100205406546592,0.1129024773836135,0.3794043362140655
MDRNRNQREUQLLF-STZFKDTASA-N,MDRNRNQREUQLLF,C/C(=N/NC(=O)CNc1ccc(Cl)cc1C)c1ccc(C)cc1,geom_drugs,True,batch1,0.9589627385139464,0.0,0.0,0.4275634586811065
MDTPHHDYNVTZOX-UHFFFAOYSA-N,MDTPHHDYNVTZOX,COc1ccc(OC)c2c(C)cc(N3CCCN(C)CC3)nc12,geom_drugs,True,batch1,1.0,0.0498799532651901,0.1194931864738464,0.0
MDXWILWJWQTRQH-UHFFFAOYSA-O,MDXWILWJWQTRQH,CC[NH+](CCCC(=O)c1ccc(F)cc1)CCc1ccccc1,geom_drugs,True,batch1,1.0,0.0997962653636932,0.1151255145668983,0.5656610131263733
MEHDEKBHBVNXGF-UHFFFAOYSA-N,MEHDEKBHBVNXGF,O=c1c2[nH]c3ccc(Cl)cc3c2ncn1CCN1CCCCC1,geom_drugs,True,batch1,1.0,0.0880752131342887,0.1372776329517364,0.8712424635887146
MEHHQQRKKPKTMC-CSKARUKUSA-N,MEHHQQRKKPKTMC,Cc1ccccc1NC(=O)C1CCCN1/C=C/C(=O)C(F)(F)F,geom_drugs,True,batch1,0.9711086750030518,3.891970118274912e-05,0.0100400624796748,0.2504408955574035
MEIGEQZPAIGPOW-UHFFFAOYSA-N,MEIGEQZPAIGPOW,CC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cn1N,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
MEJMXDASXZVLNQ-UHFFFAOYSA-O,MEJMXDASXZVLNQ,OC(Cn1c2c(c3ccccc31)CCCC2)C[NH+]1CCOCC1,geom_drugs,True,batch1,0.9792460799217224,0.0,0.0,0.0
MEJSLQROOCFHPA-UHFFFAOYSA-N,MEJSLQROOCFHPA,COC(=O)c1ccc(NC(=S)NCCCN2CCCC2=O)cc1,geom_drugs,True,batch1,0.7676295638084412,0.0415679067373275,0.0475592724978923,0.5543721914291382
MEQQQFZJDYCQGO-UHFFFAOYSA-N,MEQQQFZJDYCQGO,COc1ccc(N2C3=[N+](CC2(C)O)c2ccccc2CC3)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
MEUGQKQALBAUOQ-UHFFFAOYSA-N,MEUGQKQALBAUOQ,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccs1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
MEWUHQVIPVUTND-XDJHFCHBSA-N,MEWUHQVIPVUTND,CC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2,geom_drugs,True,batch1,1.0,0.126892551779747,0.1342906653881073,0.668668806552887
MEXGMLWAANLVSU-IBGZPJMESA-N,MEXGMLWAANLVSU,NC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1,geom_drugs,True,batch1,0.9232904314994812,0.0345111303031444,0.0445553250610828,0.6623256802558899
MFHNWTPLJYNSEH-UHFFFAOYSA-N,MFHNWTPLJYNSEH,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1sccc1C,geom_drugs,True,batch1,0.6201061010360718,0.0,0.0,0.1615451872348785
MFSHHGJNVSWBCF-UHFFFAOYSA-O,MFSHHGJNVSWBCF,CCOC(=O)c1c(C)[nH]c(C(=O)CN2CC[NH+](CC)CC2)c1C,geom_drugs,True,batch1,1.0,0.0453656576573848,0.0810699760913848,0.370444655418396
MFUXKQKSHIXHKZ-UHFFFAOYSA-O,MFUXKQKSHIXHKZ,CCCCNC(=S)N1CCN(CCNC(=S)[NH2+]CCCC)CC1,geom_drugs,True,batch1,1.0,0.0579967685043811,0.1275747716426849,0.362439215183258
MFVGBRXYUNKGBV-UHFFFAOYSA-O,MFVGBRXYUNKGBV,CCOc1ccc2ccccc2c1CNCC[NH+]1CCOCC1,geom_drugs,True,batch1,1.0,0.0195318534970283,0.1461422890424728,0.0
MFWNKCLOYSRHCJ-AGUYFDCRSA-N,Granisetron,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,labeled,True,batch0|batch1,1.0,0.1152919754385948,0.1176548674702644,0.5078603029251099
MFWNKCLOYSRHCJ-BTTYYORXSA-O,MFWNKCLOYSRHCJ,Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[NH+]3C)c2ccccc21,geom_drugs,True,batch1,1.0,0.1146677210927009,0.1168529316782951,0.5112101435661316
MFWNKCLOYSRHCJ-UHFFFAOYSA-O,MFWNKCLOYSRHCJ,Cn1nc(C(=O)NC2CC3CCCC(C2)[NH+]3C)c2ccccc21,geom_drugs,True,batch1,1.0,0.1146677210927009,0.1168529316782951,0.5112101435661316
MFZMNRDZDHTFGX-VMPITWQZSA-N,MFZMNRDZDHTFGX,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1=O,geom_drugs,True,batch1,0.9686915278434752,0.0,0.0,0.0
MGKZWTDSFJZBQQ-UHFFFAOYSA-N,MGKZWTDSFJZBQQ,CN(C)C(CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1,geom_drugs,True,batch1,0.9929835200309752,0.0147146638482809,0.1206513121724128,0.0
MGOZBTCZLJXBRQ-UHFFFAOYSA-N,MGOZBTCZLJXBRQ,C=CCNc1nc(N)c(C(=C(C#N)C#N)c2ccc(Br)cc2)s1,geom_drugs,True,batch1,0.598231315612793,0.0,0.0,0.0
MGULRDBJAAAYHC-UHFFFAOYSA-N,MGULRDBJAAAYHC,CCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,1.0,0.0842731222510337,0.1294232308864593,0.9507699012756348
MGVJIFBJZRFRET-UHFFFAOYSA-N,MGVJIFBJZRFRET,CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccccc1,geom_drugs,True,batch1,0.2253539115190506,0.0126022808253765,0.0317260548472404,0.2272345274686813
MGWAMKURIHGGNO-UHFFFAOYSA-N,MGWAMKURIHGGNO,OC(C#CCN1CCCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,0.8454599976539612,0.0030750760342925,0.1346966177225113,0.0106738274917006
MGWNLERFXZPPGS-UHFFFAOYSA-N,MGWNLERFXZPPGS,Cc1cc(C)cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.6076341271400452
MGXFVZIMHAMTES-UHFFFAOYSA-N,MGXFVZIMHAMTES,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,geom_drugs,True,batch1,1.0,0.0004838923341594,0.1759799569845199,0.3387079834938049
MHBQQNWPJMYGRT-UHFFFAOYSA-N,MHBQQNWPJMYGRT,O=C(c1ccc(F)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,1.0,0.0010683819418773,0.1839602142572403,0.0639786198735237
MHGGMUPXZHLTJF-UHFFFAOYSA-N,MHGGMUPXZHLTJF,CN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,geom_drugs,True,batch1,1.0,0.1123128160834312,0.1378831714391708,0.490483671426773
MHPZZZZLAQGTHT-UHFFFAOYSA-N,MHPZZZZLAQGTHT,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,geom_drugs,True,batch1,1.0,0.0016645492287352,0.1342384964227676,0.0
MHRGHFADWRHYKY-UHFFFAOYSA-O,MHRGHFADWRHYKY,CCC(C)[NH2+]CCOCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch1,0.949233889579773,0.1186578795313835,0.128591388463974,0.7793999910354614
MHTFJEWUXMDVHW-UHFFFAOYSA-N,MHTFJEWUXMDVHW,O=C(CNc1cccc(Cl)c1)NNC(=S)NCc1ccccc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.3473324179649353
MIMWNZXGQZELTO-UHFFFAOYSA-N,MIMWNZXGQZELTO,CCNC(=S)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,1.0,0.0385478325188159,0.1264634430408477,0.0
MIQPRJLDVRECPY-UHFFFAOYSA-N,MIQPRJLDVRECPY,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0079471813514828,0.0544512346386909,0.3286297619342804
MIQWYWWCDGGBGC-UHFFFAOYSA-N,MIQWYWWCDGGBGC,CCCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,geom_drugs,True,batch1,1.0,0.0229248534888029,0.0470712967216968,0.0
MITQZSNDPWMDMX-WOJGMQOQSA-N,MITQZSNDPWMDMX,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)c(O)c1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0
MIVUGKLYPJHLAB-UHFFFAOYSA-N,MIVUGKLYPJHLAB,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,geom_drugs,True,batch1,0.7457547783851624,0.0100173912942409,0.1152204573154449,0.4172987937927246
MJCFDCJTJAQAAW-UHFFFAOYSA-N,MJCFDCJTJAQAAW,CCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0132595943287014,0.1403584778308868,0.2330867946147918
MJKADKZSYQWGLL-UHFFFAOYSA-N,MJKADKZSYQWGLL,COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.7012022733688354
MJMXDNSRQCQKBY-UHFFFAOYSA-N,MJMXDNSRQCQKBY,N#Cc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.1005469635128974,0.1081199571490287,0.7789199352264404
MJOGUFKKYIBIEN-UHFFFAOYSA-N,MJOGUFKKYIBIEN,CCN1CCSc2ccc(C(=O)NCc3cccc(Br)c3)cc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.2902445793151855
MJPGJQKHNCYTBH-UHFFFAOYSA-N,MJPGJQKHNCYTBH,Cc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2C)cc1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.4129628539085388
MJWWSXOBWDMJPJ-UHFFFAOYSA-N,MJWWSXOBWDMJPJ,S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0779680907726287
MKDQKKFKZDPVME-RTKIROINSA-N,MKDQKKFKZDPVME,O[C@@H]1COC(Nc2ccc(N=Nc3ccccc3)cc2)C[C@@H]1O,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.5265730619430542
MKJIEFSOBYUXJB-HOCLYGCPSA-N,MKJIEFSOBYUXJB,COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,geom_drugs,True,batch1,1.0,0.0268622264266014,0.1192176863551139,0.0
MKJIEFSOBYUXJB-UHFFFAOYSA-N,MKJIEFSOBYUXJB,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,geom_drugs,True,batch1,1.0,0.0268622264266014,0.1192176863551139,0.0
MKMJHWGWQCFTDE-UHFFFAOYSA-N,MKMJHWGWQCFTDE,CC(=O)Nc1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0418053865432739,0.1070096865296363,0.5305533409118652
MKPUKJMUGJQSHO-UHFFFAOYSA-N,MKPUKJMUGJQSHO,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F,geom_drugs,True,batch1,1.0,0.1348433792591095,0.1349506229162216,0.9271532893180848
MKQKBSCRKSUBOY-UHFFFAOYSA-O,MKQKBSCRKSUBOY,Cc1cc(NC(=O)C[NH+](C)CCOc2ccccc2)ccc1Br,geom_drugs,True,batch1,0.7749712467193604,0.002568224677816,0.105704165995121,0.0016749170608818
MKRQJVVJLNXSSG-QGOAFFKASA-N,MKRQJVVJLNXSSG,CC1(C)C(c2ccc(Cl)cc2)=[N+]([O-])C2(CCCC/C2=N\O)N1O,geom_drugs,True,batch1,0.8073705434799194,0.0026305406354367,0.1141521856188774,0.6879433989524841
MKTBYSGQVNKKDE-UHFFFAOYSA-N,MKTBYSGQVNKKDE,COC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1,geom_drugs,True,batch1,1.0,0.0159724280238151,0.0458984300494194,0.6159707307815552
MKWMMNORRJNSKN-UHFFFAOYSA-N,MKWMMNORRJNSKN,Cc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1,geom_drugs,True,batch1,1.0,0.0116933844983577,0.0422107204794883,0.7989718317985535
MLFVRRPSMGUBNV-OFAWCBBISA-N,MLFVRRPSMGUBNV,NC(=S)N/N=C/c1ccccc1OC(=O)/C=C/c1ccccc1,geom_drugs,True,batch1,0.4206956624984741,0.0105480980128049,0.0465419515967369,0.4785420894622803
MLIBORQWQWVNCO-UHFFFAOYSA-N,MLIBORQWQWVNCO,COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)(C)CCC341,geom_drugs,True,batch1,0.6541869640350342,0.0,0.0,0.6624157428741455
MLQNAOVBWCCFGU-UHFFFAOYSA-N,MLQNAOVBWCCFGU,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1CC(C)(C)C,geom_drugs,True,batch1,1.0,0.0540213994681835,0.0752871185541153,0.5557969808578491
MLRGEVJLYZMGCW-UHFFFAOYSA-N,MLRGEVJLYZMGCW,COc1ccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c2c1,geom_drugs,True,batch1,0.9670400023460388,0.0,0.0,0.0021663748193532
MLUKYQZFCRKVSG-CSKARUKUSA-O,MLUKYQZFCRKVSG,C[NH+](C)CC1CCCCC1OC(=O)/C=C/c1ccc(Cl)cc1Cl,geom_drugs,True,batch1,0.9686915278434752,0.0281799770891666,0.0718538761138916,0.3783886432647705
MLXRGROXFRMLOZ-UHFFFAOYSA-N,MLXRGROXFRMLOZ,Cc1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2992860078811645
MMBLPPXWCVYNSA-IVGCYQQZSA-N,MMBLPPXWCVYNSA,C/C(=N\NC(=O)CO/N=C(\C)c1cccs1)c1ccc(N)cc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.4361160695552826
MMFMXRCBKAJURR-UHFFFAOYSA-N,MMFMXRCBKAJURR,COCCNc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0
MMFSDDWIPHPLDU-UHFFFAOYSA-N,MMFSDDWIPHPLDU,CC(=O)NNc1cc(C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,geom_drugs,True,batch1,0.8413913249969482,0.0,0.0,0.5904502272605896
MMJBHLFXXGQKBJ-UHFFFAOYSA-N,MMJBHLFXXGQKBJ,CCCc1cc(N2CCCC(C(=O)NCC)C2)n2ncnc2n1,geom_drugs,True,batch1,0.927359104156494,0.0,0.0,0.1120138019323349
MMRJQIQJHVBVQY-UHFFFAOYSA-N,MMRJQIQJHVBVQY,CCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1,geom_drugs,True,batch1,1.0,0.0226620435714721,0.0837303698062896,0.85145103931427
MMRWPONEXHGXHR-UHFFFAOYSA-N,MMRWPONEXHGXHR,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1,geom_drugs,True,batch1,0.7716982960700989,0.0144610842689871,0.0443767309188842,0.4552858471870422
MMRYKQYJCSVKLC-UHFFFAOYSA-N,MMRYKQYJCSVKLC,O=C1CC(c2ccc(F)cc2)CC2=C1C=Nc1ccccc1N2,geom_drugs,True,batch1,1.0,2.3192229491542093e-05,0.1577296108007431,0.0
MMUAAEWKSCDRMM-UHFFFAOYSA-N,MMUAAEWKSCDRMM,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1Cl,geom_drugs,True,batch1,0.8073705434799194,0.0,0.0,0.0
MMXLGUVWSIZHSL-UHFFFAOYSA-N,MMXLGUVWSIZHSL,OC(CC#CCN1CCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,1.0,0.1050818637013435,0.1533935964107513,0.833678662776947
MNEXXKOTHIPNPL-UHFFFAOYSA-N,MNEXXKOTHIPNPL,CC(C)=CCN1CCN(Cc2nc(C(C)C)cs2)CC1CCO,geom_drugs,True,batch1,1.0,0.1175762191414833,0.136895477771759,0.5788015723228455
MNGKEJGXUHDUBS-UHFFFAOYSA-N,MNGKEJGXUHDUBS,CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2078242152929306
MNIPYSSQXLZQLJ-UHFFFAOYSA-N,MNIPYSSQXLZQLJ,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,geom_drugs,True,batch1,0.8932783007621765,0.0157085098326206,0.0416992828249931,0.2126215249300003
MNJJLVZIEXFKEX-UHFFFAOYSA-N,MNJJLVZIEXFKEX,CCNc1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.8973469734191895,0.01677349768579,0.0477628782391548,0.2875719666481018
MNPYUVYPXPTXGF-UHFFFAOYSA-N,MNPYUVYPXPTXGF,NC(=O)C1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1,geom_drugs,True,batch1,0.9224947094917296,0.0,0.0,0.358820229768753
MNQUOYFFQQGFFH-UHFFFAOYSA-N,MNQUOYFFQQGFFH,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(Br)c1,geom_drugs,True,batch1,0.9792460799217224,0.0704817175865173,0.0732041373848915,0.5307852029800415
MOARWQGZNJIFLU-UHFFFAOYSA-N,MOARWQGZNJIFLU,CCc1ccccc1NC(=S)N(CCOC)C(C)c1ccco1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0823061093688011
MOBSJSNFEZUXJF-UHFFFAOYSA-N,MOBSJSNFEZUXJF,C=CCc1ccc(OCCCCN2CCC(C)CC2)c(OC)c1,geom_drugs,True,batch1,1.0,0.1203538626432418,0.1203544065356254,0.8265260457992554
MOIQGFCOLCMBIH-UHFFFAOYSA-N,MOIQGFCOLCMBIH,Cc1cc(C)cc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c1,geom_drugs,True,batch1,1.0,0.0228785555809736,0.0457618795335292,0.0
MOPXOUCQMKVGAY-UHFFFAOYSA-N,MOPXOUCQMKVGAY,CCOc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.2775143086910248
MOSKNPSTMCLUSY-UHFFFAOYSA-N,MOSKNPSTMCLUSY,CC12CN3CC(c4ccccc4)(CN(C1)C31CCCCC1)C2=O,geom_drugs,True,batch1,1.0,0.0006398652330972,0.0917024537920951,0.0
MOSKPSCMGVVJRE-UHFFFAOYSA-N,MOSKPSCMGVVJRE,C=CCN(CC=C)Cc1nc(N)nc(Nc2ccccc2C)n1,geom_drugs,True,batch1,0.9192217588424684,0.0307714082300663,0.1126269698143005,0.5530760884284973
MOXZNBFAXPKBBS-UHFFFAOYSA-N,MOXZNBFAXPKBBS,COc1ccccc1CNC(=O)COC(=O)c1nccnc1N,geom_drugs,True,batch1,1.0,0.0290201548486948,0.0458978340029716,0.4762391448020935
MPGPLWGAOFVVRH-XDHOZWIPSA-O,MPGPLWGAOFVVRH,C=CC[NH+](C)CC/C=C1\c2ccccc2CSc2ccccc21,geom_drugs,True,batch1,1.0,0.0071561285294592,0.1398183405399322,0.0
MPHXRAKCRIOQQA-UHFFFAOYSA-N,MPHXRAKCRIOQQA,CSc1nc2c(c(=O)[nH]1)C(c1cccs1)C1=C(CCCC1=O)N2,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.2047632187604904
MPLQACKFDQFUJO-JOKCNHQFSA-N,MPLQACKFDQFUJO,Cc1cc(C)nc(N/N=C2/CCCC/C2=C\c2ccccc2)n1,geom_drugs,True,batch1,0.7238799929618835,0.0,0.0,0.5332813858985901
MPPCYRDBSFFNGR-UHFFFAOYSA-N,MPPCYRDBSFFNGR,CSCSC1=C(C#N)C(c2ccccc2Cl)C(C(C)=O)=C(C)N1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.1869091242551803
MPWORSRSZKKZFJ-UHFFFAOYSA-N,MPWORSRSZKKZFJ,Cc1c(Cl)cccc1NC(=S)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3313032388687134
MPWVXJLTIZUBTR-UHFFFAOYSA-N,MPWVXJLTIZUBTR,CC(C)(C(N)=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0329100675880909,0.0399059914052486,0.0
MQHLMHIZUIDKOO-AYHJJNSGSA-O,MQHLMHIZUIDKOO,CCC(C)(C)c1ccc(CC(C)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1,geom_drugs,True,batch1,1.0,0.095648281276226,0.1013772562146186,0.6283850073814392
MQHLMHIZUIDKOO-UHFFFAOYSA-O,MQHLMHIZUIDKOO,CCC(C)(C)c1ccc(CC(C)C[NH+]2CC(C)OC(C)C2)cc1,geom_drugs,True,batch1,1.0,0.095648281276226,0.1013772562146186,0.6283850073814392
MQPQWOJZPIFWMQ-UHFFFAOYSA-N,MQPQWOJZPIFWMQ,CCN(CC(=O)Nc1ccc(OC(F)F)cc1)C1CCCCC1,geom_drugs,True,batch1,0.8211530447006226,0.0170289166271686,0.0417400673031806,0.0
MQSMNFPBYMXFMN-UHFFFAOYSA-N,MQSMNFPBYMXFMN,CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N,geom_drugs,True,batch1,0.2950469851493835,0.0008911986369639,0.0429182387888431,0.4554008245468139
MQTUXRKNJYPMCG-CYBMUJFWSA-N,MQTUXRKNJYPMCG,NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2,geom_drugs,True,batch1,0.5763565301895142,0.0168237313628196,0.1081452667713165,0.0500686876475811
MQUZRWMMSRELST-UHFFFAOYSA-N,MQUZRWMMSRELST,CC(=O)NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1,geom_drugs,True,batch1,0.4466391503810882,0.0253105647861957,0.0514332354068756,0.0
MQWXTFCVMRUBFP-UHFFFAOYSA-N,MQWXTFCVMRUBFP,Cc1cccc(C)c1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O,geom_drugs,True,batch1,0.953302562236786,0.1143887713551521,0.139108806848526,0.7720327377319336
MRAAMPCOEUCAAU-UHFFFAOYSA-N,MRAAMPCOEUCAAU,Cc1ccc(OCCOCCN2CCN(C)CC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,1.0,0.0373983010649681,0.0852520838379859,0.738747239112854
MRFMFSULFIYLMW-VMPITWQZSA-N,MRFMFSULFIYLMW,O=C(c1cccnc1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0895167738199234,0.1086133271455764,0.504795253276825
MRLAXPMWGXNZPU-UHFFFAOYSA-N,MRLAXPMWGXNZPU,CN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,geom_drugs,True,batch1,1.0,0.0628034770488739,0.1418420821428299,0.7259501814842224
MRLQSZGFQNBNAF-UHFFFAOYSA-N,MRLQSZGFQNBNAF,S=C(Nc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0737945511937141,0.1405062824487686,0.4588781595230102
MRPVKLSIDSIUDA-UHFFFAOYSA-N,MRPVKLSIDSIUDA,COC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2,geom_drugs,True,batch1,0.8714034557342529,0.0336091816425323,0.0469721816480159,0.4346272349357605
MRQTVZBGUZCLOQ-UHFFFAOYSA-N,MRQTVZBGUZCLOQ,COc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.8742733001708984
MSCOHOHNDARBIF-UHFFFAOYSA-N,MSCOHOHNDARBIF,Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.0
MSEYPSAIWMIAKY-UHFFFAOYSA-N,MSEYPSAIWMIAKY,O=C1CCCN1CC1CCN(Cc2nc(CC3CC3)no2)CC1,geom_drugs,True,batch1,1.0,0.0417372472584247,0.1230607777833938,0.0
MSPDKYOAGHWTOI-UHFFFAOYSA-N,MSPDKYOAGHWTOI,CN1CCN(C(=S)SCC(=O)N2CCCc3ccccc32)CC1,geom_drugs,True,batch1,1.0,0.0871154591441154,0.1347196698188781,0.6603061556816101
MSWOAPSZEYZHLF-UHFFFAOYSA-N,MSWOAPSZEYZHLF,CC(=O)Nc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.7200596332550049
MSXJLGPMFXKMAX-LICLKQGHSA-N,MSXJLGPMFXKMAX,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(N)=S)cc1,geom_drugs,True,batch1,0.94516521692276,0.0287217423319816,0.0287852268666028,0.0
MSYQEZAKYFCTKK-UHFFFAOYSA-N,MSYQEZAKYFCTKK,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1,geom_drugs,True,batch1,0.9410965442657472,0.0,0.0,0.6044437885284424
MSZVFDRSZDHPOT-UHFFFAOYSA-N,MSZVFDRSZDHPOT,Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch1,1.0,0.0179869048297405,0.0463948808610439,0.0
MTBSKVFOKRVVFD-UHFFFAOYSA-N,MTBSKVFOKRVVFD,CC1(C)CC(NCCC(c2ccccc2)c2ccco2)CCO1,geom_drugs,True,batch1,0.94516521692276,0.0070697572082281,0.1265503019094467,0.0
MUCSOWGKQWXALB-UHFFFAOYSA-N,MUCSOWGKQWXALB,CCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21,geom_drugs,True,batch1,0.8795408606529236,0.0025595396291464,0.0470525585114955,0.5681673884391785
MUFYHTGUVQFKAV-UHFFFAOYSA-N,MUFYHTGUVQFKAV,COc1ccc(C2=NN(C)C(=NCc3ccccc3)SC2)cc1,geom_drugs,True,batch1,0.9232904314994812,0.083557479083538,0.0874012187123298,0.4328886270523071
MUOIARMFNHSXQI-UHFFFAOYSA-N,MUOIARMFNHSXQI,CC(C)=CCN1CCN(Cc2cc(C(C)C)n[nH]2)CC1CCO,geom_drugs,True,batch1,1.0,0.0928510278463363,0.124821238219738,0.5469765067100525
MUQPQNPZTHUJQM-UHFFFAOYSA-N,MUQPQNPZTHUJQM,COc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
MUUBHTUBBOMGKY-UHFFFAOYSA-N,MUUBHTUBBOMGKY,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.2942379117012024
MUXRCVZDOSKJCL-UHFFFAOYSA-N,MUXRCVZDOSKJCL,CCN1CCCC1CNC(=O)c1ccc(N2CCCC2=O)cc1,geom_drugs,True,batch1,1.0,0.0056863636709749,0.1379414051771164,0.2457096576690673
MVHNIZAIIADEGH-UHFFFAOYSA-N,MVHNIZAIIADEGH,Cc1ccc(C(=O)CN2CCN(c3ccccn3)CC2)c(C)c1,geom_drugs,True,batch1,1.0,0.1041423678398132,0.1104804053902626,0.5233112573623657
MVKCHAAXRNTDBW-UHFFFAOYSA-N,MVKCHAAXRNTDBW,O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F,geom_drugs,True,batch1,0.8592575192451477,0.0,0.0,0.7049365043640137
MVKDYMTZSCHEHY-UHFFFAOYSA-N,MVKDYMTZSCHEHY,COc1ccc(CN2CCN(CC3CC3)CC2CCO)cc1C,geom_drugs,True,batch1,1.0,0.002148340921849,0.1305144131183624,0.1841100007295608
MVKIKXJENZGNHI-UHFFFAOYSA-N,MVKIKXJENZGNHI,CCOC(=O)C(=O)N(Nc1ccccc1C)c1ccccc1C,geom_drugs,True,batch1,1.0,0.0174903981387615,0.0500968508422374,0.2741126716136932
MVMFQSOIEXVSED-UHFFFAOYSA-N,MVMFQSOIEXVSED,N/C(=N\OC(=O)CCCOc1ccccc1)c1ccc(Br)cc1,geom_drugs,True,batch1,0.7976417541503906,0.0331772789359092,0.0461934618651866,0.9957082271575928
MVNCPACIPXNJIW-IUCAKERBSA-N,MVNCPACIPXNJIW,CC(C)OC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O,geom_drugs,True,batch1,0.8754721879959106,0.0098316948860883,0.1138582080602645,0.0
MVNZBILIXYLMRT-UHFFFAOYSA-N,MVNZBILIXYLMRT,CN(CCOc1ccccc1)CC(=O)Nc1ccc(Br)cc1F,geom_drugs,True,batch1,1.0,0.0260686632245779,0.1115696355700492,0.0
MVPRPHAFDAFJPH-UHFFFAOYSA-N,MVPRPHAFDAFJPH,CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.0
MVRDLZWEDOVUGH-BQYQJAHWSA-N,MVRDLZWEDOVUGH,Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(F)c1)C2=O,geom_drugs,True,batch1,0.962971329689026,0.0,0.0,0.0
MVTRHYVYPOLGPZ-UHFFFAOYSA-N,MVTRHYVYPOLGPZ,COc1ccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)cc1,geom_drugs,True,batch1,0.9670400023460388,2.630317794682924e-05,0.0114864548668265,0.0
MVXBGGZXULXCRT-UHFFFAOYSA-N,MVXBGGZXULXCRT,CCNC(=S)/N=C(/Nc1ccccc1)Nc1nc(C)cc(C)n1,geom_drugs,True,batch1,0.4985260963439941,0.0,0.0,0.288646936416626
MWDAPWSUFRBMCK-UHFFFAOYSA-N,MWDAPWSUFRBMCK,O=C1CC(NC2CCN(C(=O)c3cccc(F)c3)CC2)C(=O)N1,geom_drugs,True,batch1,1.0,0.0,0.0,0.439081460237503
MWFDJTXYEXDALQ-UHFFFAOYSA-N,MWFDJTXYEXDALQ,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch1,0.7238799929618835,0.0,0.0,0.3153606057167053
MWJCHAYLHHMYRL-UHFFFAOYSA-O,MWJCHAYLHHMYRL,Clc1cccc(-c2ccc(CNCCC[NH+]3CCOCC3)o2)c1,geom_drugs,True,batch1,1.0,0.1488566845655441,0.1494683027267456,0.7002286911010742
MWMUBJRMDLYGPS-UHFFFAOYSA-N,MWMUBJRMDLYGPS,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,geom_drugs,True,batch1,1.0,0.0472448766231536,0.1046915128827095,0.2988079488277435
MWPCIJANSMOIRZ-UHFFFAOYSA-N,MWPCIJANSMOIRZ,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C(C)C,geom_drugs,True,batch1,0.7935730814933777,0.0418002344667911,0.0469198934733867,0.5963186621665955
MWQJTCFIZPLKNM-UHFFFAOYSA-N,MWQJTCFIZPLKNM,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c2ncccc12,geom_drugs,True,batch1,1.0,0.0551935993134975,0.127122163772583,0.2816057801246643
MWTBKTRZPHJQLH-UHFFFAOYSA-N,MWTBKTRZPHJQLH,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,geom_drugs,True,batch1,0.7935730814933777,0.0001050041610142,0.1381142884492874,0.2247725576162338
MWUMIOZSZRFLPF-ACCUITESSA-N,MWUMIOZSZRFLPF,O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1,geom_drugs,True,batch1,1.0,0.0385415107011795,0.0569724552333354,0.3091795146465301
MWUMIOZSZRFLPF-QBFSEMIESA-N,MWUMIOZSZRFLPF,O=[N+]([O-])C(/C=C(/Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1,geom_drugs,True,batch1,0.949233889579773,0.0080039799213409,0.0565319694578647,0.0
MWUQKYOVVHSEDE-UHFFFAOYSA-N,MWUQKYOVVHSEDE,CCCC1CCC(=NNC(=O)CNc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4555187523365021
MXCDMSOASRLMPY-UHFFFAOYSA-N,MXCDMSOASRLMPY,Cc1ccc(S(=O)(=O)NC(=O)NCCCN2CCOCC2)cc1,geom_drugs,True,batch1,0.94516521692276,0.0786554589867591,0.1340330392122268,0.4627518355846405
MXEAGZWZLNDZPO-UHFFFAOYSA-O,MXEAGZWZLNDZPO,CC(C)c1ccc(OCC(O)C[NH2+]C(C)c2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0164684318006038,0.1429284960031509,0.0
MXFWUCAVDGVINS-UHFFFAOYSA-N,MXFWUCAVDGVINS,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1,geom_drugs,True,batch1,1.0,0.0895544812083244,0.0928075686097145,0.414894700050354
MXGHLGATFHPQRC-UHFFFAOYSA-N,MXGHLGATFHPQRC,Cn1cnnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.7554144859313965
MXJCNQHJGIFCAA-DJKKODMXSA-N,MXJCNQHJGIFCAA,CN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.1455670893192291
MXSCVUVDBBOKTI-INIZCTEOSA-N,MXSCVUVDBBOKTI,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC1CCCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1217040419578552
NAQKMVHOIMZVNH-UHFFFAOYSA-N,NAQKMVHOIMZVNH,S=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0682893320918083,0.1316877901554107,0.8946719169616699
NATZGQCBSZCTNN-UHFFFAOYSA-N,NATZGQCBSZCTNN,O=C(CN1CCCc2ccccc21)NC(=O)NCc1ccco1,geom_drugs,True,batch1,0.8714034557342529,0.0350903868675231,0.0417349338531494,0.9480969309806824
NAUNYHMPZOVZLL-ATVHPVEESA-N,NAUNYHMPZOVZLL,CN1/C(=C\C(=O)Nc2ccc(Cl)cc2)C(C)(C)c2ccccc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.6856635212898254
NBARNRAPUINKJV-UHFFFAOYSA-N,NBARNRAPUINKJV,CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12,geom_drugs,True,batch1,0.8535974025726318,0.0108907362446188,0.0789845436811447,0.0
NBAXNWYIUCZZCH-UHFFFAOYSA-N,NBAXNWYIUCZZCH,COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
NBBHEVHXNGTFKB-UHFFFAOYSA-O,NBBHEVHXNGTFKB,O=C(NC(=S)N1CC[NH+](Cc2ccccc2)CC1)c1ccco1,geom_drugs,True,batch1,1.0,0.0600923672318458,0.1335308700799942,0.0
NBFBVQYZYYRFRH-UHFFFAOYSA-N,NBFBVQYZYYRFRH,COc1ccccc1C1CCN(Cc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch1,1.0,0.0444954521954059,0.1243692636489868,0.0
NBFGOOSKXBAJRF-HNNXBMFYSA-N,NBFGOOSKXBAJRF,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NCc1ccco1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
NBHRMMLXTUXRIW-UHFFFAOYSA-N,NBHRMMLXTUXRIW,COc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1,geom_drugs,True,batch1,1.0,0.02353629283607,0.1123443841934204,0.1733338832855224
NBJRVAKOVIFMNE-UHFFFAOYSA-N,NBJRVAKOVIFMNE,COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(C)c2cc1Br,geom_drugs,True,batch1,0.927359104156494,0.0378278084099292,0.1349319070577621,0.2701677680015564
NBLMDAYLDWIYBG-UHFFFAOYSA-N,NBLMDAYLDWIYBG,O=C(NCCN1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1,geom_drugs,True,batch1,0.9929835200309752,0.1488623321056366,0.1502010375261306,0.4755237400531769
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NCNCRHBAHDSGJG-UHFFFAOYSA-N,NCNCRHBAHDSGJG,Cc1cccc(/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)c1,geom_drugs,True,batch1,1.0,0.0212343912571668,0.0488019548356533,0.2001325786113739
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NIGARXRJMKQBDE-UHFFFAOYSA-N,NIGARXRJMKQBDE,CCc1ccc(N2CC(O)(c3cccs3)[N+]3=C2SCCC3)cc1,geom_drugs,True,batch1,1.0,0.0195953156799078,0.060950256884098,0.2825739681720733
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NIHNKDUEQWIRFU-UHFFFAOYSA-N,NIHNKDUEQWIRFU,NS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.3302445113658905
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NJQCEQRGDRYPPX-UHFFFAOYSA-N,NJQCEQRGDRYPPX,CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1,geom_drugs,True,batch1,0.9711086750030518,0.0895209312438964,0.1363962143659591,0.6581380367279053
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NKBPZOVFYVIGPW-ZDUSSCGKSA-N,NKBPZOVFYVIGPW,COc1ncnc2c1N[C@@](C)(O)c1c(F)c(F)c(F)c(F)c1S2,geom_drugs,True,batch1,0.47258260846138,0.0,0.0,0.0
NKDCBKKWDZRZQK-UHFFFAOYSA-N,NKDCBKKWDZRZQK,CSc1ccc(CN(C)CC(=O)Nc2ccc(C)cc2Br)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
NKIBRODZYJMNDK-UHFFFAOYSA-N,NKIBRODZYJMNDK,O=C(NC1CCCCCC1)c1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.1375760287046432,0.1414535492658615,0.3492659330368042
NKIGIGCNWGDNIW-UHFFFAOYSA-N,NKIGIGCNWGDNIW,Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N,geom_drugs,True,batch1,0.6938678622245789,0.0562616996467113,0.141542911529541,0.0
NKMCJUPKEOLXTH-UHFFFAOYSA-N,NKMCJUPKEOLXTH,COc1ccccc1N/C(=N/c1nc(C)cc(C)n1)NC(C)=O,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.5458691716194153
NKMPJTRTYWATJP-UHFFFAOYSA-N,NKMPJTRTYWATJP,CC(=O)Nc1ccc2sc(NC(=O)CN3CCOCC3)nc2c1,geom_drugs,True,batch1,0.7416861057281494,0.0,0.0,0.7668994069099426
NKOBSUNOWDPVLX-UHFFFAOYSA-O,NKOBSUNOWDPVLX,CCOC(=O)C1CCC[NH+](CCC(=O)Nc2ccc(Br)cc2)C1,geom_drugs,True,batch1,1.0,0.0767647549510002,0.0819304436445236,0.6725139617919922
NKZNHXDYXVFVJQ-UHFFFAOYSA-O,NKZNHXDYXVFVJQ,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1[NH2+]CCO,geom_drugs,True,batch1,0.845880389213562,0.0047529768198728,0.0099920164793729,0.0
NLAZRZKKNKYTRJ-UHFFFAOYSA-N,NLAZRZKKNKYTRJ,Cc1ccc(C)c(NCC(=O)NNC(=S)Nc2ccccc2)c1,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.0
NLBFOTVMWLBIDC-UHFFFAOYSA-N,NLBFOTVMWLBIDC,Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(C)nc2n1,geom_drugs,True,batch1,1.0,0.03263970464468,0.0867231637239456,0.0
NLCYHTWSELHLCX-WCWCZOKXSA-N,NLCYHTWSELHLCX,NCCCC[C@H]1CN=C(N)N1CCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,1.0,0.0043401350267231,0.1140119284391403,0.1252640038728714
NLGPHBIYANUJIV-UHFFFAOYSA-N,NLGPHBIYANUJIV,C1CCC(n2nnnc2CN2CCN(C3CCCC3)CC2)CC1,geom_drugs,True,batch1,1.0,0.0291876383125782,0.1178851425647735,0.0
NLJKWSXRRUEOIQ-UHFFFAOYSA-N,NLJKWSXRRUEOIQ,O=S(=O)(c1ccc(NC(=S)NC2CCCC2)cc1)N1CCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.955679714679718
NLNQBSOZEVFYLC-UHFFFAOYSA-N,NLNQBSOZEVFYLC,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCOCC1,geom_drugs,True,batch1,0.7198113203048706,0.0,0.0,0.3476371169090271
NLNRYCUELFQZHV-UHFFFAOYSA-N,NLNRYCUELFQZHV,Cn1c(N)c(C(=O)COC(=O)c2ccc(Br)o2)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.8706077933311462,0.0107324542477726,0.0443884916603565,0.1105229631066322
NLVIMYLAQLMQRQ-UHFFFAOYSA-O,NLVIMYLAQLMQRQ,O=C(CN1CCCCC1)Nc1ccc([NH+]2CCCCCC2)cc1,geom_drugs,True,batch1,1.0,0.002617456484586,0.0920925363898277,0.2010341137647628
NLXXGARUUWIYJW-UHFFFAOYSA-N,NLXXGARUUWIYJW,COc1cc(C)c(NC(=O)C(=S)NCc2ccccc2)cc1C,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.2586376965045929
NMFAHOKVZJFMHP-UHFFFAOYSA-N,NMFAHOKVZJFMHP,O=C1NC2(CCN(Cc3ccccc3)CC2)Oc2ccccc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.5684419274330139
NMGPCQKEDGVZJB-UHFFFAOYSA-O,NMGPCQKEDGVZJB,CC(C)[NH+]1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1,geom_drugs,True,batch1,0.59416264295578,1.322744537901599e-06,0.1313108950853347,0.0
NMHZUZSAZSVLOQ-UHFFFAOYSA-N,NMHZUZSAZSVLOQ,Fc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0641160234808921,0.1261587738990783,0.4190786480903625
NMMLTDOHSCDZGL-UHFFFAOYSA-N,NMMLTDOHSCDZGL,COc1cc(N/C(N)=N/c2nc(C)cc(C)n2)c(OC)cc1Cl,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
NMPRKKRYIYTRDX-UHFFFAOYSA-N,NMPRKKRYIYTRDX,COc1cc2c3c(c1)c(N=NC(N)=S)c(O)n3C(C)(C)C=C2C,geom_drugs,True,batch1,0.39475217461586,0.0,0.0,0.0
NMUFNYZXCOYLJS-UHFFFAOYSA-N,NMUFNYZXCOYLJS,OC(C#CCN1CCOCC1)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,0.8017104268074036,0.0,0.0,0.0
NMUJONASFBFSLI-UHFFFAOYSA-N,NMUJONASFBFSLI,O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCNCC1,geom_drugs,True,batch1,1.0,0.002638354897499,0.1511352807283401,0.5189992785453796
NNAUVTXNSCUSHF-UHFFFAOYSA-N,NNAUVTXNSCUSHF,CCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.0
NNGUSIWWZFGRLW-UHFFFAOYSA-N,NNGUSIWWZFGRLW,CCCN1CCN(C(=S)Nc2sc(CC)cc2C(=O)OC)CC1,geom_drugs,True,batch1,0.9792460799217224,0.0692056789994239,0.0712578743696212,0.5350193381309509
NNHZXWFFNKTLEZ-UHFFFAOYSA-O,NNHZXWFFNKTLEZ,CC(=O)c1cccc(S(=O)(=O)NCC(C)(C)[NH+]2CCOCC2)c1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.2938248217105865
NNJJJLNEZYAGCG-UHFFFAOYSA-N,NNJJJLNEZYAGCG,CCN(CC)C(=O)CSC1=C(C#N)C(c2cccs2)C=C(C)N1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2973929345607757
NNOCSHHVOSQQFI-UHFFFAOYSA-N,NNOCSHHVOSQQFI,CCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.1425175666809082
NNOVHZRJNQMRRP-UHFFFAOYSA-N,NNOVHZRJNQMRRP,O=C(O)c1cc(NCc2ccccc2)ccc1N1CCOCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5163590312004089
NNPNQLZPNNQNSI-UHFFFAOYSA-O,NNPNQLZPNNQNSI,COc1ccc(CN2CC[NH+](Cc3ccccc3F)CC2)cc1,geom_drugs,True,batch1,1.0,0.0158731173723936,0.1379084438085556,0.1841017603874206
NNPNUGMJUGLSSQ-UHFFFAOYSA-N,NNPNUGMJUGLSSQ,CCN1CCN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)CC1,geom_drugs,True,batch1,0.8495286703109741,0.0002377061900915,0.1268414109945297,0.0
NNQDMHCMCLVAKP-UHFFFAOYSA-O,NNQDMHCMCLVAKP,CC1CC[NH+](CC(C)OC(=O)c2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch1,1.0,0.07878078520298,0.0788242667913436,0.6300482749938965
NNSJRDLTTHGPQR-UHFFFAOYSA-O,NNSJRDLTTHGPQR,O=C(NCc1ccco1)C1CC[NH+](Cc2ccc(F)cc2)CC1,geom_drugs,True,batch1,1.0,0.1293033957481384,0.1298806816339492,0.8938242197036743
NNSNHOAHSGUQBG-UHFFFAOYSA-O,NNSNHOAHSGUQBG,O=C(C[NH+]1CCN(C(=O)c2cccs2)CC1)NC1CCCCC1,geom_drugs,True,batch1,0.9232904314994812,0.0883858650922775,0.1427372097969055,0.392874002456665
NNTNLSWRYAEVFN-UHFFFAOYSA-N,NNTNLSWRYAEVFN,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(C)C)n1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.278103619813919
NNUSYJIKNKDJCU-UHFFFAOYSA-N,NNUSYJIKNKDJCU,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NC1CC1,geom_drugs,True,batch1,1.0,0.0596526749432086,0.1076437979936599,0.3837429881095886
NOHHIFIARCVQIO-UHFFFAOYSA-N,NOHHIFIARCVQIO,COC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.4432842433452606
NOJNOYVWWJHQSV-UHFFFAOYSA-N,NOJNOYVWWJHQSV,NNC(=O)CN1C(=O)Nc2ccc(Cl)cc2C1c1ccccc1,geom_drugs,True,batch1,0.7076653242111206,0.0257799252867698,0.043228730559349,0.5242605209350586
NOLPFRMXYUTKMG-UHFFFAOYSA-N,NOLPFRMXYUTKMG,CC(=O)NC1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1,geom_drugs,True,batch1,0.9751774072647096,0.0,0.0,0.2618541419506073
NONLZWCQWDAHHY-AUWJEWJLSA-N,NONLZWCQWDAHHY,Cc1ccc(/C=C2\Oc3cc(OCC(=O)NN)ccc3C2=O)o1,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.6391162276268005
NOSIYYJFMPDDSA-UHFFFAOYSA-O,NOSIYYJFMPDDSA,CC(=O)c1ccc2c(c1)N(CCC[NH+](C)C)c1ccccc1S2,geom_drugs,True,batch1,0.7457547783851624,0.0034906703513115,0.1280332654714584,0.0
NOWASIRLKQFITN-UHFFFAOYSA-N,NOWASIRLKQFITN,N#CCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.2731721699237823,0.0014227441279217,0.0386633537709713,0.2711880207061767
NOWUGUFGOPPHSG-UHFFFAOYSA-N,NOWUGUFGOPPHSG,CC(C)N1CCN(Cc2cc3c(cc2Cl)OCO3)CC1CCO,geom_drugs,True,batch1,1.0,0.066495195031166,0.0964247956871986,0.3803783059120178
NPDAWMNNMAFEEV-UHFFFAOYSA-N,NPDAWMNNMAFEEV,CC(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2891560792922973
NPFIBMUVYRLFEJ-UHFFFAOYSA-N,NPFIBMUVYRLFEJ,O=C(NC1CC2CCC(C1)N2Cc1ccco1)c1ccccc1,geom_drugs,True,batch1,1.0,0.1259264796972274,0.1261483430862426,0.7220170497894287
NPFSWCMLZXAFGK-UHFFFAOYSA-N,NPFSWCMLZXAFGK,O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1,geom_drugs,True,batch1,1.0,0.1308642327785492,0.1388394683599472,0.948762595653534
NPHBZAICMZCHGO-UHFFFAOYSA-N,NPHBZAICMZCHGO,COc1ccc(C)cc1NC(=S)NC12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch1,1.0,0.0004299262654967,0.1520089954137802,0.0396789647638797
NPHHLLMZTJHMIV-UHFFFAOYSA-O,NPHHLLMZTJHMIV,CCOc1cccc(C[NH2+]CCO)c1OCc1ccc(Cl)cc1,geom_drugs,True,batch1,0.8333140015602112,0.0454739518463611,0.1430716067552566,0.3392965197563171
NPKIKYIVXKPPPD-UHFFFAOYSA-N,NPKIKYIVXKPPPD,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)nc2)cc1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.3404067754745483
NPOJDFMHUCGQDV-UHFFFAOYSA-N,NPOJDFMHUCGQDV,c1ccc(C2CCCN(Cc3nc(CC4CC4)no3)CC2)cc1,geom_drugs,True,batch1,1.0,0.1282142847776413,0.1287902593612671,0.8567402958869934
NPQRFXZHGAUDBW-UMJHXOGRSA-O,NPQRFXZHGAUDBW,NC(CO)c1cn([C@@H](CCC(=O)O)C(=O)N2CC[NH2+]CC2)nn1,geom_drugs,True,batch1,0.7976417541503906,0.0663227140903472,0.154815062880516,0.0
NPRHVSBSZMAEIN-NRFANRHFSA-N,NPRHVSBSZMAEIN,CC[N+](CC)(CC)CC[C@](O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
NPRHVSBSZMAEIN-UHFFFAOYSA-N,NPRHVSBSZMAEIN,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8956285119056702
NPWPPJGIVMQPKQ-UHFFFAOYSA-N,NPWPPJGIVMQPKQ,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CC1,geom_drugs,True,batch1,1.0,0.0885396227240562,0.0917805358767509,0.4174227118492126
NQAUEVLNMFXMSV-UHFFFAOYSA-N,NQAUEVLNMFXMSV,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1,geom_drugs,True,batch1,0.520400881767273,0.0,0.0,0.0
NQCHMHDBNXMFRY-UHFFFAOYSA-N,NQCHMHDBNXMFRY,CCN(CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3,geom_drugs,True,batch1,0.8276538848876953,0.0121245859190821,0.0818142741918563,0.0
NQCIWVZXQAWJKZ-NTEUORMPSA-N,NQCIWVZXQAWJKZ,Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1,geom_drugs,True,batch1,0.9670400023460388,0.0453944876790046,0.1140631660819053,0.2198947072029113
NQGVYSHFDREDMS-UHFFFAOYSA-N,NQGVYSHFDREDMS,Cc1ccccc1SC1CCN(Cc2nc(C3CC3)no2)CC1,geom_drugs,True,batch1,1.0,0.0205077212303876,0.1345086395740509,0.0
NQJZLOZCLIFKTJ-UHFFFAOYSA-N,NQJZLOZCLIFKTJ,O=C(CN1CCCC1)Nc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0089581757783889,0.1289402842521667,0.0
NQLGNUDZYAUBPL-UHFFFAOYSA-N,NQLGNUDZYAUBPL,CC1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.3910392522811889
NQPYSXCMGOGCRB-UHFFFAOYSA-N,NQPYSXCMGOGCRB,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4245955049991607
NRHBHYGVLUFVEL-UHFFFAOYSA-N,NRHBHYGVLUFVEL,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1,geom_drugs,True,batch1,0.7935730814933777,0.0438097529113292,0.0438248179852962,0.4583795070648193
NRHPVURZBQQKGA-UHFFFAOYSA-N,NRHPVURZBQQKGA,CSc1ccccc1C(=O)C1CCCN(Cc2ccccn2)C1,geom_drugs,True,batch1,0.949233889579773,0.0979767367243766,0.1094626933336258,0.5070672631263733
NRKMMFZDIURZCA-UHFFFAOYSA-O,NRKMMFZDIURZCA,Cc1ccc(OCC(O)C[NH+]2CC3(C)CC2CC(C)(C)C3)cc1,geom_drugs,True,batch1,1.0,0.0555495396256446,0.0769676268100738,0.5181397199630737
NRNWHIYQAKZDIM-HMMYKYKNSA-N,NRNWHIYQAKZDIM,CSc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0087011959403753,0.1399554312229156,0.298051118850708
NRRHFCIUBUJLNZ-UHFFFAOYSA-O,NRRHFCIUBUJLNZ,CCCOc1cccc(C[NH+]2CCCCC2c2cccnc2)c1,geom_drugs,True,batch1,1.0,0.0975265204906463,0.1143557652831077,0.4761641919612884
NRUIGOGBFOVETN-UHFFFAOYSA-N,NRUIGOGBFOVETN,CC(NC(=O)c1ccccc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.1211665347218513
NSCADANKAMIKHC-UHFFFAOYSA-N,NSCADANKAMIKHC,CCCCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch1,0.927359104156494,0.0023759314790368,0.0438814833760261,0.3345197737216949
NSCYRQTWDJXZNG-UHFFFAOYSA-N,NSCYRQTWDJXZNG,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1cccnc1,geom_drugs,True,batch1,0.8195165395736694,0.0208527147769927,0.0489141270518302,0.6154597401618958
NSEOSOQAXYQHOQ-UHFFFAOYSA-N,NSEOSOQAXYQHOQ,COc1ccc(C(=O)O)cc1N1C(=O)Nc2ccccc2N1O,geom_drugs,True,batch1,0.6938678622245789,0.0314813293516635,0.0441658683121204,0.3444698750972748
NSGCNHFVDLDJNM-UHFFFAOYSA-N,NSGCNHFVDLDJNM,Cc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(C)c1,geom_drugs,True,batch1,1.0,0.0077513316646218,0.0796502083539962,0.0
NSJDSEPDEOZKSZ-UHFFFAOYSA-N,NSJDSEPDEOZKSZ,COc1ccccc1NC(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0099916951730847,0.0435150861740112,0.2110954821109771
NSKNVWQOQRRIFW-UHFFFAOYSA-N,NSKNVWQOQRRIFW,CCOC(=O)C1CCCCC12C(C#N)=C(N)Oc1n[nH]c(C)c12,geom_drugs,True,batch1,0.6501182317733765,0.0194521322846412,0.0463722273707389,0.299313485622406
NSRKKCRQRUUMAK-UHFFFAOYSA-N,NSRKKCRQRUUMAK,CNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,geom_drugs,True,batch1,1.0,0.0433051995933055,0.0483988374471664,0.3676768243312835
NSVUTDRGIZQVRW-UHFFFAOYSA-N,NSVUTDRGIZQVRW,COCc1[nH]nc2c1C(c1ccccc1OC)C(C#N)=C(N)O2,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.551923394203186
NSXJBTFGLJLMOV-FYWRMAATSA-N,NSXJBTFGLJLMOV,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Sc1ccccc1)N1CCCCC1,geom_drugs,True,batch1,1.0,0.0102199809625744,0.0527647919952869,0.1248597800731659
NSYKJANZYWVKGS-UHFFFAOYSA-N,NSYKJANZYWVKGS,O=C(O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
NSZHTSDMOBELSE-UHFFFAOYSA-N,NSZHTSDMOBELSE,Cn1c(N)c(C(=O)CSc2nc(N)cc(N)n2)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.7676295638084412,0.002018132712692,0.0431418009102344,0.147255003452301
NSZTXMYCULUSRI-UHFFFAOYSA-N,NSZTXMYCULUSRI,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,geom_drugs,True,batch1,0.8495286703109741,0.0,0.0,0.3582950532436371
NTCKPXJSQGUTTN-UHFFFAOYSA-N,NTCKPXJSQGUTTN,S=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0593529678881168,0.1262343674898147,0.1809865087270736
NTMKPXPLFKPDJA-UHFFFAOYSA-N,NTMKPXPLFKPDJA,O=C(NC(=S)NCC1COc2ccccc2O1)c1ccccc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.6846964359283447
NTNJUHIEJDPCSF-UHFFFAOYSA-O,NTNJUHIEJDPCSF,CCOC(=O)N1CC[NH+](CCC(=O)Nc2cccc(C)c2)CC1,geom_drugs,True,batch1,0.8535974025726318,0.0217646192759275,0.0445829257369041,0.0
NTUKXTUSQNTPFZ-UHFFFAOYSA-N,NTUKXTUSQNTPFZ,CC1C(=O)C(C)C(c2ccccc2F)NC1c1ccccc1F,geom_drugs,True,batch1,1.0,0.1182283237576484,0.1205195039510726,0.5921758413314819
NTXBVPOEEVMDNG-UHFFFAOYSA-N,NTXBVPOEEVMDNG,COc1cccc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,geom_drugs,True,batch1,0.8714034557342529,0.0012838199036195,0.1334404200315475,0.0
NUHLAYHIDANNAI-DJKKODMXSA-N,NUHLAYHIDANNAI,O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1,geom_drugs,True,batch1,0.8195165395736694,0.0035120900720357,0.0069387829862535,0.5374743938446045
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OEBSTKZXMDTFCT-UHFFFAOYSA-N,OEBSTKZXMDTFCT,O=C(CN1C(=O)CSC1=O)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3913066983222961
OEIRKOSIWVIELL-UHFFFAOYSA-N,OEIRKOSIWVIELL,CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.2713886201381683
OEKRIUJYFWCYQE-DJKKODMXSA-N,OEKRIUJYFWCYQE,CC(C)=CCC/C(C)=C/CC(C)(C)CNCCN1CCNCC1,geom_drugs,True,batch1,1.0,0.1209107488393783,0.1390300542116165,0.5425253510475159
OEOKFEPSDHGSKX-UHFFFAOYSA-N,OEOKFEPSDHGSKX,CCC1CCCCN1CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,geom_drugs,True,batch1,1.0,0.0587964281439781,0.1182440817356109,0.2351529002189636
OERWWUGJILIYLC-MHWRWJLKSA-N,OERWWUGJILIYLC,O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/N1CCOCC1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.5926777720451355
OEXSEGXGNCSJRP-UHFFFAOYSA-N,OEXSEGXGNCSJRP,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,geom_drugs,True,batch1,1.0,0.0612988136708736,0.124664805829525,0.8681833744049072
OFAXEKAGZRTWET-UHFFFAOYSA-N,OFAXEKAGZRTWET,Cc1nn(CC(=O)NCCCN2CCOCC2)c(C)c1[N+](=O)[O-],geom_drugs,True,batch1,0.7498234510421753,0.0305767208337783,0.0814760997891426,0.0
OFDHRNLHDDNQOX-UHFFFAOYSA-N,OFDHRNLHDDNQOX,COc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,geom_drugs,True,batch1,1.0,0.0381732359528541,0.0433236472308635,0.364164650440216
OFDIEKLRODOQAL-UHFFFAOYSA-O,OFDIEKLRODOQAL,COc1cccc(C[NH+](C)CC(=O)NCc2ccc(C)cc2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7424114942550659
OFRYUDPPDRCHBQ-UHFFFAOYSA-N,OFRYUDPPDRCHBQ,O=C(CN1CCCCC1)Nc1nc(-c2ccc(F)c(F)c2)cs1,geom_drugs,True,batch1,0.8932783007621765,0.099042609333992,0.1220103874802589,0.5050291419029236
OGAKLTJNUQRZJU-UHFFFAOYSA-O,OGAKLTJNUQRZJU,OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,1.0,0.0182820130139589,0.0931005850434303,0.3368834853172302
OGDBDHGTXAAHJU-UHFFFAOYSA-N,OGDBDHGTXAAHJU,COCCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,geom_drugs,True,batch1,1.0,0.0533312000334262,0.0533392243087291,0.4878032803535461
OGGCWQHIVAZWJA-UHFFFAOYSA-N,OGGCWQHIVAZWJA,Cc1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.5435395836830139
OGJPXUAPXNRGGI-UHFFFAOYSA-N,OGJPXUAPXNRGGI,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,geom_drugs,True,batch1,1.0,0.1193651258945465,0.1523426324129104,0.8184230923652649
OGOMVSFIBMIPRS-SAPNQHFASA-N,OGOMVSFIBMIPRS,Cc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.0
OGVVNKCFWFAMGA-LTGZKZEYSA-N,OGVVNKCFWFAMGA,C/C(CCc1ccccc1)=N\NC(=S)NCCc1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7335033416748047
OHBOLJGIJSNQJX-UHFFFAOYSA-N,OHBOLJGIJSNQJX,Cc1ccc2nc(NC3=NC(CC(=O)O)C(=O)N3)nc(C)c2c1,geom_drugs,True,batch1,0.9670400023460388,0.0,0.0,0.5927422642707825
OHEMJXWFOAUWGG-UHFFFAOYSA-N,OHEMJXWFOAUWGG,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5591285228729248
OHLBEDKVGBHTLP-UHFFFAOYSA-N,OHLBEDKVGBHTLP,CNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.4767194986343384
OHNMABALIOWWMV-UHFFFAOYSA-N,OHNMABALIOWWMV,N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2COCC=C12,geom_drugs,True,batch1,0.47258260846138,0.0,0.0,0.0628403201699256
OHRZKOGPRUIFPM-OUKQBFOZSA-N,OHRZKOGPRUIFPM,COc1ccc(C(=O)NN/C(C)=C/C(=O)c2ccccc2)cc1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0
OHWVUYLCZAGHLW-UHFFFAOYSA-N,OHWVUYLCZAGHLW,COc1ccc(C2=NOC(CNC(=S)N3CCOCC3)C2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
OIBHTPXGRKWQLT-UHFFFAOYSA-O,OIBHTPXGRKWQLT,CC(=O)NC1C(=O)N(CC[NH+]2CCOCC2)c2ccc(F)cc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.3298179805278778
OIDTUBPBRTYMFB-OQLLNIDSSA-N,OIDTUBPBRTYMFB,O=[N+]([O-])c1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,0.7198113203048706,0.0,0.0,0.4972513914108276
OIEWRTLYNXMRHK-UHFFFAOYSA-N,OIEWRTLYNXMRHK,CC(C1CC1)N(Cc1ccccc1)C(=S)Nc1ccccc1Cl,geom_drugs,True,batch1,0.8333140015602112,0.0,0.0,0.0
OIEZQGTXHKRASP-UHFFFAOYSA-N,OIEZQGTXHKRASP,CN1CCN(c2cccc3c2C(=O)c2ccccc2C3=O)CC1,geom_drugs,True,batch1,0.9014156460762024,0.0489064082503318,0.1401575356721878,0.805120050907135
OIFGAGGXWNMURP-UHFFFAOYSA-N,OIFGAGGXWNMURP,CC(C(=O)N1CCCCC1)N(C)CC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.1094735637307167,0.1161841824650764,0.7482634782791138
OIGAHDLOWDEUNQ-UHFFFAOYSA-N,OIGAHDLOWDEUNQ,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.4173184931278229
OIIYBMVSTULDDD-UHFFFAOYSA-O,OIIYBMVSTULDDD,CCOc1ccc(CNCCc2ccc(S([NH3+])(=O)=O)cc2)cc1,geom_drugs,True,batch1,0.7976417541503906,0.1282062530517578,0.148333266377449,0.4656842350959778
OIIYRSIUJNWFSI-RQZCQDPDSA-N,OIIYRSIUJNWFSI,CN(/N=C/c1cc(Cl)ccc1O)C1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,0.7076653242111206,0.0,0.0,0.4335455000400543
OIKZLSAHGFHMFS-UHFFFAOYSA-N,OIKZLSAHGFHMFS,CCN1CCC(NC(=O)c2cc(OC)c(OC)cc2OC)CC1,geom_drugs,True,batch1,1.0,0.1244415491819381,0.1297594010829925,0.777506411075592
OILSUAOPHMBUFP-UHFFFAOYSA-N,OILSUAOPHMBUFP,Cn1cc(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc21,geom_drugs,True,batch1,1.0,0.0707399547100067,0.1051553785800933,0.8452215194702148
OIQQJEDDLKTDHM-UHFFFAOYSA-N,OIQQJEDDLKTDHM,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1,geom_drugs,True,batch1,1.0,0.0567669793963432,0.1310941278934478,0.0
OIRYTYNNFYQRPA-UHFFFAOYSA-N,OIRYTYNNFYQRPA,N=C1C(c2nc3ccccc3s2)=C(O)CN1C1CCC(O)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
OISDIVFUZWLMMG-UHFFFAOYSA-N,OISDIVFUZWLMMG,O=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1,geom_drugs,True,batch1,0.6501182317733765,0.0,0.0,0.0
OIVZGTZREZTGCT-UHFFFAOYSA-N,OIVZGTZREZTGCT,O=C1C(Nc2ccccc2)=C2CCCC=C2N1c1ccccc1,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.3155543506145477
OIXAWEDXZJXISR-UHFFFAOYSA-N,OIXAWEDXZJXISR,CC(C(=O)Nc1ccccc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0306157916784286,0.1268354058265686,0.15378138422966
OIYGGHWBGSHOEM-UHFFFAOYSA-N,OIYGGHWBGSHOEM,Cc1sc(NC(=O)c2ccco2)c(CN2CCC(C)CC2)c1C,geom_drugs,True,batch1,1.0,0.0666337013244628,0.1414966732263565,0.0
OJBRATZILNJMRG-UHFFFAOYSA-N,OJBRATZILNJMRG,CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.2863823175430298
OJORRYHFWWNJHO-UHFFFAOYSA-N,OJORRYHFWWNJHO,COCCN1CN=C(Nc2nc(C)c3ccc(C)cc3n2)NC1,geom_drugs,True,batch1,0.8017104268074036,0.0428930819034576,0.0446454249322414,0.3227088749408722
OJTKYAINSUZXFS-UHFFFAOYSA-N,OJTKYAINSUZXFS,OC(COC1CCCCC1)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.043267372995615,0.1063755378127098,0.0
OKDGOSIKJZJDTQ-UHFFFAOYSA-N,OKDGOSIKJZJDTQ,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(Br)c1,geom_drugs,True,batch1,0.9711086750030518,0.0528172403573989,0.1409182548522949,0.0
OKEHZNQWEGKNBO-UHFFFAOYSA-N,OKEHZNQWEGKNBO,CCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch1,1.0,0.1302523612976074,0.1433480829000473,0.3524163067340851
OKEVAIMMJGWKNB-UHFFFAOYSA-N,OKEVAIMMJGWKNB,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)c1,geom_drugs,True,batch1,0.9289505481719972,0.0,0.0,0.0439850352704525
OKIIETOODQKKJX-UHFFFAOYSA-N,OKIIETOODQKKJX,CC(C1CCN(Cc2nc(C3CC3)no2)CC1)N1CCOCC1,geom_drugs,True,batch1,1.0,0.1128647699952125,0.1138384193181991,0.5999934077262878
OKIWVYPITFJCJI-UHFFFAOYSA-N,OKIWVYPITFJCJI,Cc1[nH]c2ccccc2c1C(=O)CN1CCC2(CC1)OCCO2,geom_drugs,True,batch1,1.0,0.0,0.0,0.7434905171394348
OKIYWMLNHNVFGG-UHFFFAOYSA-N,OKIYWMLNHNVFGG,CSc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0403149649500846,0.1319252550601959,0.0
OKLINPZPAOUHLX-UHFFFAOYSA-N,OKLINPZPAOUHLX,COc1ccc(C(CNC(=O)c2cncc(Br)c2)N(C)C)cc1,geom_drugs,True,batch1,1.0,0.0668200179934501,0.1426855325698852,0.2768105268478393
OKMGNOVOYCVMEK-UHFFFAOYSA-N,OKMGNOVOYCVMEK,CCCC[N+](CC#CCO)(CC#Cc1ccccc1)CCCC,geom_drugs,True,batch1,1.0,0.0,0.0,0.973956286907196
OLALEGDVRAAJRH-UHFFFAOYSA-N,OLALEGDVRAAJRH,CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC,geom_drugs,True,batch1,0.6419808864593506,0.0,0.0,0.8581152558326721
OLBHDJKCJPNBIL-UHFFFAOYSA-N,OLBHDJKCJPNBIL,CNc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,geom_drugs,True,batch1,0.7935730814933777,0.0457200296223163,0.046220526099205,0.397615522146225
OLYUUALFJDGASF-UHFFFAOYSA-N,OLYUUALFJDGASF,COc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3305628597736358
OMAYCUIWRGLALI-UHFFFAOYSA-N,OMAYCUIWRGLALI,CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2F)cc1,geom_drugs,True,batch1,0.7445386648178101,0.0084387548267841,0.0468105487525463,0.1715526431798935
OMHXOARBWUURCK-UHFFFAOYSA-N,OMHXOARBWUURCK,COc1ccc2[nH]c3c(NCCCOC(C)C)ncnc3c2c1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.5319435000419617
OMIOBAGHVFHLMN-UHFFFAOYSA-N,OMIOBAGHVFHLMN,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1,geom_drugs,True,batch1,1.0,0.0880564749240875,0.1334989517927169,0.334617406129837
OMLKGEBZMVVBTK-LTGZKZEYSA-N,OMLKGEBZMVVBTK,O=C(CNc1ccccc1Cl)N/N=C1\CCCc2ccccc21,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.7511149644851685
OMQVHWFEZXQLEN-UHFFFAOYSA-N,OMQVHWFEZXQLEN,CC(NC(=S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
OMXRHTPSAQPQTD-UHFFFAOYSA-N,OMXRHTPSAQPQTD,Cc1sc2nc(SCC(=O)N(CCO)CCO)nc(N)c2c1C,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.3351284861564636
OMZIFCQZLJKMAQ-UHFFFAOYSA-N,OMZIFCQZLJKMAQ,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1,geom_drugs,True,batch1,0.8454599976539612,0.0179238747805356,0.0442379117012023,0.0728816390037536
ONAMTNXCHHBGRJ-UHFFFAOYSA-N,ONAMTNXCHHBGRJ,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0638039857149124
ONBXDFRLVYNXBM-OVCLIPMQSA-N,ONBXDFRLVYNXBM,CCOC(=O)Cc1csc(N/N=C/c2cccc([N+](=O)[O-])c2)n1,geom_drugs,True,batch1,0.7676295638084412,0.0012467899359762,0.044237844645977,0.1458083540201187
ONEYBNZCJDSGNS-UHFFFAOYSA-N,ONEYBNZCJDSGNS,CCCc1[nH]nc2c1C(CCc1ccccc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.5872358083724976
ONEZDSQNKWYKMJ-UHFFFAOYSA-O,ONEZDSQNKWYKMJ,CN(C)c1cc[n+](CC(=O)Nc2ccccc2C(F)(F)F)cc1,geom_drugs,True,batch1,1.0,0.0075764381326735,0.0118544166907668,0.3771018981933594
ONJCLVDPIZTGEX-UHFFFAOYSA-N,ONJCLVDPIZTGEX,Cn1cc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)cn1,geom_drugs,True,batch1,0.8454599976539612,0.0104583417996764,0.0968625620007515,0.1989926695823669
ONQJIKRHRHYBER-UHFFFAOYSA-N,ONQJIKRHRHYBER,Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.7089809775352478
ONWOSAXAHZGWBZ-UHFFFAOYSA-N,ONWOSAXAHZGWBZ,Cc1cccc(C)c1NC(=O)N1CCC(N2CCCCC2)CC1,geom_drugs,True,batch1,1.0,0.0408773683011531,0.0747690200805664,0.4812034964561462
OOGAHNNWQMSGNQ-UHFFFAOYSA-N,OOGAHNNWQMSGNQ,CC1CCCCC1NC(=O)CN1C(=O)c2cccc(N)c2C1=O,geom_drugs,True,batch1,0.9410965442657472,0.0,0.0,0.0
OOOCFQVGIYNZOJ-UHFFFAOYSA-N,OOOCFQVGIYNZOJ,O=C1CC(c2cccs2)Cc2nc(NCC3CCCO3)ncc21,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.0
OOUULXLLFYCPDM-UHFFFAOYSA-N,OOUULXLLFYCPDM,CN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1F,geom_drugs,True,batch1,1.0,0.0,0.0,0.6938414573669434
OOYXRRKWZYZUIM-UHFFFAOYSA-N,OOYXRRKWZYZUIM,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(OC)cc1OC,geom_drugs,True,batch1,0.3988208770751953,0.0003114390710834,0.0436032377183437,0.1993918120861053
OOZLGRFMKGSZOX-UHFFFAOYSA-N,OOZLGRFMKGSZOX,CCC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,geom_drugs,True,batch1,0.4507078230381012,0.0,0.0,0.2656774818897247
OPDRFNOUUAEXNH-UHFFFAOYSA-N,OPDRFNOUUAEXNH,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.921165943145752
OPECAIAUVAIHJJ-UHFFFAOYSA-N,OPECAIAUVAIHJJ,CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1O,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.618158221244812
OPIZDKQCAKWOCQ-UHFFFAOYSA-N,OPIZDKQCAKWOCQ,CC(C)c1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3829676210880279
OPJUPQQHZMVKBU-UHFFFAOYSA-N,OPJUPQQHZMVKBU,CCNC(=S)NC1CC2CCCC(C1)N2CCc1ccccc1,geom_drugs,True,batch1,1.0,0.0640786960721015,0.1339072734117508,0.0120941260829567
OPRFOVGATCTVOC-IUCAKERBSA-O,OPRFOVGATCTVOC,[NH3+][C@@H](CO)c1nnc([C@H](CC(=O)O)NC(=O)C2CCNCC2)o1,geom_drugs,True,batch1,0.9192217588424684,0.0891624763607978,0.1448395103216171,0.6000285744667053
OPSRNCXTLACAOH-UHFFFAOYSA-N,OPSRNCXTLACAOH,COc1cccc(CN2CCN(c3ncccn3)CC2)c1OC,geom_drugs,True,batch1,1.0,0.0839424580335617,0.0928747653961181,0.4711187183856964
OPTYIAFJJVLXPF-UHFFFAOYSA-N,OPTYIAFJJVLXPF,CCC(C)n1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.0
OPZZXYMLNBDWDU-UHFFFAOYSA-N,OPZZXYMLNBDWDU,CCCC(C)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,geom_drugs,True,batch1,0.7676295638084412,0.024905439466238,0.0489495322108268,0.3203101456165313
OQABHGKNPDJRBB-UHFFFAOYSA-N,OQABHGKNPDJRBB,N#CNC(=Nc1ccccc1F)SCc1ccc(C(=O)O)cc1,geom_drugs,True,batch1,0.8442438840866089,0.0,0.0,0.2266160696744918
OQDQZXPQRMYTFU-UHFFFAOYSA-N,OQDQZXPQRMYTFU,CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CO1,geom_drugs,True,batch1,0.9151530861854552,0.0,0.0,0.0
OQEPYMBNMWCXFG-UHFFFAOYSA-N,OQEPYMBNMWCXFG,CN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1Cl,geom_drugs,True,batch1,0.9849061965942384,0.1189964041113853,0.1222289279103279,0.7312768697738647
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ORLTVFDSQKMYPZ-UHFFFAOYSA-N,ORLTVFDSQKMYPZ,Cc1cccc(OCCNC(=S)NC(=O)c2cncc(Br)c2)c1,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.0
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PAFPTCPQYCVUPC-UHFFFAOYSA-O,PAFPTCPQYCVUPC,CC[NH+](CC)C(C)C(=O)NCC1(c2ccccc2)CCOCC1,geom_drugs,True,batch1,1.0,0.0200608316808938,0.1092441082000732,0.9576997756958008
PANABARNZMYIGH-UHFFFAOYSA-N,PANABARNZMYIGH,CC(C)(C)NC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,geom_drugs,True,batch1,1.0,0.005069691222161,0.0432325005531311,0.2589340209960937
PANAMIIQWIICPH-UHFFFAOYSA-N,PANAMIIQWIICPH,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1,geom_drugs,True,batch1,0.949233889579773,0.0097998473793268,0.0906720608472824,0.0
PASTUVBEEKISLU-UHFFFAOYSA-N,PASTUVBEEKISLU,COc1ccc(N2CCN(C(=O)C3=NNC(=O)CC3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5953940749168396
PATQZWQCQOLOBF-UHFFFAOYSA-O,PATQZWQCQOLOBF,CC(C)(C)c1ccccc1OCCOCC[NH+]1CCCCCC1,geom_drugs,True,batch1,1.0,0.0913583040237426,0.117987036705017,0.4497284293174743
PAVSCTNUWWGUDS-UHFFFAOYSA-N,PAVSCTNUWWGUDS,Cc1cccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)c1,geom_drugs,True,batch1,0.949233889579773,0.1108873486518859,0.1361555755138397,0.7926883101463318
PBEOUVYZLMDXFY-UHFFFAOYSA-N,PBEOUVYZLMDXFY,COc1cc(NC(=S)Nc2cccc(Cl)c2Cl)c(OC)cc1Cl,geom_drugs,True,batch1,0.8430428504943848,0.0,0.0,0.2652230262756347
PBHKJSOWRRAFSG-UHFFFAOYSA-N,PBHKJSOWRRAFSG,O=C(NCc1ccccc1)N1CCN(c2ccccc2F)CC1,geom_drugs,True,batch1,1.0,0.0295487456023693,0.0428297966718673,0.3675781786441803
PBKVPOKFBXFTPE-UHFFFAOYSA-N,PBKVPOKFBXFTPE,CCCOc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,geom_drugs,True,batch1,0.9929835200309752,0.1198618412017822,0.1359485387802124,0.9429606795310974
PCAUXQNXCAPRIA-UHFFFAOYSA-N,PCAUXQNXCAPRIA,CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1,geom_drugs,True,batch1,0.9929835200309752,0.0193533040583133,0.0472708977758884,0.0
PCEJUSXAMGFALJ-UHFFFAOYSA-O,PCEJUSXAMGFALJ,C[NH+](CC(O)COc1ccc2ccccc2c1)C1CCCCC1,geom_drugs,True,batch1,1.0,0.0231857877224683,0.110816016793251,0.3507892787456512
PCJQEMPEWPDVAB-UHFFFAOYSA-N,PCJQEMPEWPDVAB,O=S(=O)(NCCNc1nccc(C(F)(F)F)n1)c1ccccc1,geom_drugs,True,batch1,0.6724134087562561,0.0035540042445063,0.0119064096361398,0.2920885682106018
PCKPNNCZCZLAGY-UHFFFAOYSA-N,PCKPNNCZCZLAGY,Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2C)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.1947361379861831
PCLQLSXWUMPBCA-HXFVUSARSA-N,PCLQLSXWUMPBCA,C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)C(N)Cc1ccccc1,geom_drugs,True,batch1,1.0,0.0946915745735168,0.147809237241745,0.7132246494293213
PCMKXACBKLWXOV-UHFFFAOYSA-O,PCMKXACBKLWXOV,COc1ccc(C[NH2+]Cc2ccc(C(F)(F)F)cc2)cc1OC,geom_drugs,True,batch1,1.0,0.0307544711977243,0.0917577296495437,0.364598661661148
PCMMQMFENUQHNL-UHFFFAOYSA-O,PCMMQMFENUQHNL,COC(=O)c1ccc(OCCCC[NH+]2CC(C)OC(C)C2)cc1,geom_drugs,True,batch1,1.0,0.0362916737794876,0.080109991133213,0.0
PCQABWWQGCRNHZ-UHFFFAOYSA-N,PCQABWWQGCRNHZ,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nncc1=O,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.2222018539905548
PCXLBFJAJPIVSE-UHFFFAOYSA-N,PCXLBFJAJPIVSE,CN1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1,geom_drugs,True,batch1,1.0,0.1209505498409271,0.1382653564214706,0.7506491541862488
PCZHTJNPPCHGQF-UHFFFAOYSA-N,PCZHTJNPPCHGQF,O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2,geom_drugs,True,batch1,1.0,0.0858721062541008,0.085916057229042,0.4267610311508178
PDNYMQLPOPTWSS-FXBPSFAMSA-N,PDNYMQLPOPTWSS,O=C(NCCCNCc1ccccc1)/C(=N\O)c1ccccc1,geom_drugs,True,batch1,0.8454599976539612,0.0099058980122208,0.1561150401830673,0.0
PDOCBJADCWMDGL-UHFFFAOYSA-N,PDOCBJADCWMDGL,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,geom_drugs,True,batch1,1.0,0.125695452094078,0.1349520236253738,0.458619624376297
PDYBCZFHAAOLDH-LDADJPATSA-N,PDYBCZFHAAOLDH,CN(C)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,geom_drugs,True,batch1,0.8754721879959106,0.0,0.0,0.2517048120498657
PECZKQINEFYEBA-UHFFFAOYSA-N,PECZKQINEFYEBA,CC(NCc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(F)cc1,geom_drugs,True,batch1,0.8495286703109741,0.0097498353570699,0.1382793486118316,0.0
PENCMASKPQGGQO-UHFFFAOYSA-N,PENCMASKPQGGQO,CCN(CC)CCCNC(=O)CC1Sc2ccccc2NC1=O,geom_drugs,True,batch1,1.0,0.0861561223864555,0.0934914126992225,0.3463097214698791
PENXACNWTATTNQ-UHFFFAOYSA-O,PENXACNWTATTNQ,C=CCc1ccc(OCC(O)C[NH+]2CCCCC2C)c(OC)c1,geom_drugs,True,batch1,1.0,0.02696412242949,0.0980143323540687,0.332220047712326
PEPHTTIVBNCUPL-UHFFFAOYSA-N,PEPHTTIVBNCUPL,Cc1cccc(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.4291774928569793
PEUHJIGXQYBZNM-UHFFFAOYSA-N,PEUHJIGXQYBZNM,Cc1ccc(CNS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,geom_drugs,True,batch1,0.8235852122306824,0.0059441984631121,0.0437150858342647,0.7344449162483215
PFECLVYMQFPSHP-UHFFFAOYSA-N,PFECLVYMQFPSHP,O=[N+]([O-])c1ccc(N(CCO)Cc2ccccc2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.5299390554428101
PFIKZTWOPCEMSN-UHFFFAOYSA-N,PFIKZTWOPCEMSN,S=C(NCC1CCCO1)N1CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch1,1.0,0.1276645213365554,0.1335340440273285,0.6494914293289185
PFJIDPCLYPRILH-UHFFFAOYSA-N,PFJIDPCLYPRILH,CCc1ccccc1NCC(=O)Nc1ccccc1C(=O)OC,geom_drugs,True,batch1,1.0,0.0011390635045245,0.0471407584846019,0.3779230415821075
PFOFZGNHVJJPRT-UHFFFAOYSA-N,PFOFZGNHVJJPRT,O=C1C2CCCN2C(c2ccc(Cl)c(Cl)c2)N1c1ccccn1,geom_drugs,True,batch1,0.7952245473861694,0.0160606335848569,0.1444988250732422,0.0
PFVRSUIRLIOBGD-XDHOZWIPSA-N,PFVRSUIRLIOBGD,Cc1cccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)c1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.0
PFYUQGIMEQOMHQ-UHFFFAOYSA-N,PFYUQGIMEQOMHQ,COc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.6735950708389282
PGEWHDJMWOXAAJ-UHFFFAOYSA-N,PGEWHDJMWOXAAJ,Cc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1CCC(C)C,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.0
PGFLQNHHQGSNRQ-UHFFFAOYSA-N,PGFLQNHHQGSNRQ,Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1-c1ccccc1,geom_drugs,True,batch1,0.9670400023460388,0.0,0.0,0.6213349103927612
PGIUGRRIANVBPE-UHFFFAOYSA-N,PGIUGRRIANVBPE,COc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5347499847412109
PGLJDRQMKJTKDP-UHFFFAOYSA-N,PGLJDRQMKJTKDP,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccc(O)c1,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.0
PGMCFMCOMHTKCN-UHFFFAOYSA-N,PGMCFMCOMHTKCN,Cc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6545335650444031
PGOFEELMHBRVSD-UHFFFAOYSA-N,PGOFEELMHBRVSD,Fc1ccc(C2CCCCN2Cc2nc(CC3CC3)no2)cc1,geom_drugs,True,batch1,0.9014156460762024,0.1004069447517395,0.1084759086370468,0.5163027048110962
PGPASFGJCYIOTC-UHFFFAOYSA-N,PGPASFGJCYIOTC,O=C(CN1CCNCC1)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0876209288835525,0.1509648710489273,0.7270530462265015
PGQNBMMYJAYSJK-UHFFFAOYSA-N,PGQNBMMYJAYSJK,COc1ccc(OC)c(C2NC(=S)NC3=C2N2CCC3CC2)c1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.7689141631126404
PGUWEBSYSVRODB-UHFFFAOYSA-N,PGUWEBSYSVRODB,O=C(CN1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)C1,geom_drugs,True,batch1,1.0,0.0776738002896308,0.1254917830228805,0.7163460850715637
PGYLOXNUROQJQG-FMIVXFBMSA-N,PGYLOXNUROQJQG,Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)nc(C)n1,geom_drugs,True,batch1,0.7238799929618835,0.0352846011519432,0.0833421945571899,0.3792960047721863
PHICBLRJUHTHAI-UDWIEESQSA-N,PHICBLRJUHTHAI,C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2)c1O,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.9554094672203064
PHNVRPCBZUZNJP-UHFFFAOYSA-N,PHNVRPCBZUZNJP,CCc1ccccc1NC(=S)N(CCc1ccncc1)C(C)C,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.4162513315677643
PHOGZZMTSIEABK-UHFFFAOYSA-N,PHOGZZMTSIEABK,CCC(=NCCN1CCCCC1)c1c(O)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch1,0.9232904314994812,0.0247240494936704,0.07205630838871,0.2141463011503219
PHQBCGGYLPTLAV-CXUHLZMHSA-N,PHQBCGGYLPTLAV,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/N1CCCCC1,geom_drugs,True,batch1,0.9192217588424684,0.0427931137382984,0.0436626262962818,0.5367241501808167
PHRWNIOWYVATHS-UHFFFAOYSA-N,PHRWNIOWYVATHS,CC(C)COCC(O)CCC(=O)NNC(=S)Nc1ccccc1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.4918605387210846
PHYRJHZHJXMXEE-VQHVLOKHSA-N,PHYRJHZHJXMXEE,CN(C)c1nc(/C=C(\C#N)C(N)=O)c(Cl)n1-c1ccc(F)cc1,geom_drugs,True,batch1,0.7035966515541077,0.0,0.0,0.8984845280647278
PIFVVSQZWDKWCN-RMKNXTFCSA-N,PIFVVSQZWDKWCN,S=C(NC1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0888771340250969,0.1265799701213836,0.5279805660247803
PIIJMQPDMDUIKD-UHFFFAOYSA-O,PIIJMQPDMDUIKD,CC1CC(C)C[NH+](CCOc2ccccc2-c2ccccc2)C1,geom_drugs,True,batch1,0.8932783007621765,0.0144693758338689,0.1170823872089386,0.3435454368591308
PIOYQYXVIVQYJX-UHFFFAOYSA-N,PIOYQYXVIVQYJX,N=C1C(=O)OCC1c1ccccc1NC(=O)CN1CCCCC1,geom_drugs,True,batch1,0.7198113203048706,0.002741640433669,0.0669732242822647,0.1252626180648803
PIPVFDJAVUYZSX-XDHOZWIPSA-N,PIPVFDJAVUYZSX,COc1ccc(O)c(/C=N/NC(=S)NCCc2ccccc2)c1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.1363174766302108
PJCRPZNMMPXPGM-UHFFFAOYSA-N,PJCRPZNMMPXPGM,CCOC(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C,geom_drugs,True,batch1,0.9711086750030518,0.0266039445996284,0.083586685359478,0.8110962510108948
PJJWZTGEEYMYTJ-UHFFFAOYSA-N,PJJWZTGEEYMYTJ,Cc1cc(C)nc(N2CCC(C(=O)NCc3ccco3)CC2)n1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6904520988464355
PJNFIHMAJOAOOP-UHFFFAOYSA-N,PJNFIHMAJOAOOP,Cc1ccc(S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N)cc1,geom_drugs,True,batch1,0.8495286703109741,0.0183039121329784,0.0490307547152042,0.0
PJOGFKIJZSYBRG-UHFFFAOYSA-N,PJOGFKIJZSYBRG,Cc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)c1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.0
PJQVYLNRMWPQOK-UHFFFAOYSA-N,PJQVYLNRMWPQOK,O=C(Cc1ccccc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,1.0,0.004933385644108,0.1852499395608902,0.29701828956604
PJTIKPXKMAEZRH-FMIVXFBMSA-N,PJTIKPXKMAEZRH,COc1ccc(-c2nnc(SCC(=O)/C(C#N)=C(\C)N)o2)cc1,geom_drugs,True,batch1,0.9151530861854552,0.0,0.0,0.0
PJTXCMBEHDWJMJ-UHFFFAOYSA-O,PJTXCMBEHDWJMJ,OC(C[NH2+]C1CCCC1)COc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.1132029294967651,0.1480774283409118,0.7504929900169373
PJVDKMPWMFZDIZ-UHFFFAOYSA-O,PJVDKMPWMFZDIZ,CC(C)(C)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0286469347774982,0.0890451446175575,0.4138602614402771
PJXCYAXLHCQAPZ-UHFFFAOYSA-N,PJXCYAXLHCQAPZ,CC1CCN(Cc2cc(=O)oc3cc4c(cc23)CCCC4)CC1,geom_drugs,True,batch1,1.0,0.0344356037676334,0.0804758369922638,0.5546438694000244
PKCYYPHSCUSQDK-AYKLPDECSA-O,PKCYYPHSCUSQDK,Cc1ccc(/C=C2\C[NH2+]C/C(=C\c3ccc(C)cc3)C2=O)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
PKDZQUMXYRFZLN-OQLLNIDSSA-N,PKDZQUMXYRFZLN,O=[N+]([O-])c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,geom_drugs,True,batch1,0.7198113203048706,0.0,0.0,0.4161646962165832
PKFBVRFKHNBDKJ-UHFFFAOYSA-N,PKFBVRFKHNBDKJ,COc1ccc(CNC(=S)NC(C)CCc2ccccc2)cc1,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.4541009664535522
PKGFXUOXABVNBM-UHFFFAOYSA-N,PKGFXUOXABVNBM,c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1,geom_drugs,True,batch1,0.7238799929618835,0.0,0.0,0.186689406633377
PKHJDEZZQLFRPM-UHFFFAOYSA-N,PKHJDEZZQLFRPM,Cc1ccccc1CCN1CCCC(CN(C)CC(C)(C)C)C1,geom_drugs,True,batch1,1.0,0.0175050012767314,0.13052299618721,0.0
PKIGYMMVHJFWHY-UHFFFAOYSA-N,PKIGYMMVHJFWHY,CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O,geom_drugs,True,batch1,1.0,0.0061549055390059,0.0884357988834381,0.0
PKKMOEPHICRAOU-UHFFFAOYSA-N,PKKMOEPHICRAOU,COc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1C,geom_drugs,True,batch1,1.0,0.0072935884818434,0.0960721522569656,0.1937877088785171
PKTJMWZUHORSIX-UHFFFAOYSA-N,PKTJMWZUHORSIX,Cc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,1.0,0.1399355679750442,0.1407349854707718,0.6302180886268616
PKUWRTMEYAQMJK-RUDMXATFSA-N,PKUWRTMEYAQMJK,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Br)cn2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.4731169044971466
PKXIHIBAQGCPAB-UHFFFAOYSA-N,PKXIHIBAQGCPAB,COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.3198046088218689
PKYRNWZXBAGHSM-UHFFFAOYSA-N,PKYRNWZXBAGHSM,CN1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1,geom_drugs,True,batch1,1.0,0.02705679833889,0.0820758193731308,0.0
PLAQKQHDPRQZQQ-UHFFFAOYSA-N,PLAQKQHDPRQZQQ,Cc1ccsc1C(=O)C1CCCN(Cc2cc(C(C)C)n[nH]2)C1,geom_drugs,True,batch1,1.0,0.0227904953062534,0.1244074702262878,0.0
PLBKNAQZRUJWOV-UHFFFAOYSA-N,PLBKNAQZRUJWOV,CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,geom_drugs,True,batch1,1.0,0.0017481219256296,0.1377155929803848,0.0
PLFBGNURODFHKR-UHFFFAOYSA-N,PLFBGNURODFHKR,CCOc1ccc(NC(=S)Nc2ccccc2C2(C)CC2)cc1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.1603475958108902
PLHRKJLUDYEQLW-PBHICJAKSA-N,PLHRKJLUDYEQLW,N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N,geom_drugs,True,batch1,0.5722878575325012,0.0,0.0,0.7816128730773926
PLLAFVIRMBESQL-UHFFFAOYSA-N,PLLAFVIRMBESQL,CC(C)CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1,geom_drugs,True,batch1,1.0,0.095665842294693,0.1040528193116188,0.5702365636825562
PLOBYVFMAYCJEK-UHFFFAOYSA-N,PLOBYVFMAYCJEK,CCN1CCC(=NNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch1,1.0,0.0759743675589561,0.1315265446901321,0.7002375721931458
PLUKOLIQAXZTAV-UHFFFAOYSA-N,PLUKOLIQAXZTAV,CCCC(=O)Nc1ccc(N2CCN(C(=O)CCC)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.273316890001297
PLUQLGZPMRNKFU-UHFFFAOYSA-N,PLUQLGZPMRNKFU,O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6516538858413696
PMHNFAQEFWPEAG-UHFFFAOYSA-N,PMHNFAQEFWPEAG,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,0.953302562236786,0.0795908793807029,0.0805702656507492,0.5734221935272217
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PMKTWCSIMJXLOY-UHFFFAOYSA-N,PMKTWCSIMJXLOY,COc1ccccc1N1C(=O)CC(Sc2ccccc2N)C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.9858455657958984
PMMSWOWUCUHILD-UHFFFAOYSA-N,PMMSWOWUCUHILD,C=CCN1CN=C(NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.9304248094558716
PMWATPIHTAPIBJ-UHFFFAOYSA-N,PMWATPIHTAPIBJ,O=S(=O)(NC1CCCCC1N1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch1,0.9014156460762024,0.0277192257344722,0.0913332104682922,0.0
PNAUOKZTAPZYKL-UHFFFAOYSA-N,PNAUOKZTAPZYKL,CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCCC1)(C2)C3,geom_drugs,True,batch1,0.5763565301895142,0.0,0.0,0.0
PNERYTLJRTTWHV-NYYWCZLTSA-N,PNERYTLJRTTWHV,COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0060870805755257
PNJJSRXXAUGZGY-UHFFFAOYSA-O,PNJJSRXXAUGZGY,COc1cc(C[NH+]2CCCCC2)ccc1OCc1ccccc1,geom_drugs,True,batch1,1.0,0.1282174289226532,0.1403103768825531,0.8953903913497925
PRMJQIVQMWKCAJ-UHFFFAOYSA-N,PRMJQIVQMWKCAJ,O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch1,0.8714034557342529,0.0144938919693231,0.1252972185611724,0.0
PRQSBJCHNWNOPI-INIZCTEOSA-N,PRQSBJCHNWNOPI,CC(C)C[C@@H](CO)N1CCN(Cc2ccc(O)cc2)CCC1=O,geom_drugs,True,batch1,1.0,0.0525396615266799,0.1181887611746788,0.2988813817501068
PRQZSANAKXHFOY-UHFFFAOYSA-N,PRQZSANAKXHFOY,CCOc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch1,0.9970521926879884,0.0046659526415169,0.1529286354780197,0.3525346219539642
PRTVGDQTFGHDCC-UHFFFAOYSA-N,PRTVGDQTFGHDCC,Cc1ccc(C)c(N2CCN(C(=O)c3csc(C)c3C)CC2)c1,geom_drugs,True,batch1,1.0,0.0711592659354209,0.0799430310726165,0.4230510890483856
PSEBLDPPAVHMEZ-UHFFFAOYSA-N,PSEBLDPPAVHMEZ,CCc1ccc2oc(=O)cc(CN3CCN(CCO)CC3)c2c1,geom_drugs,True,batch1,0.9054843187332152,0.0074435989372432,0.0853234827518463,0.0
PSLHMKLVDHMXMJ-UHFFFAOYSA-N,PSLHMKLVDHMXMJ,Clc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,geom_drugs,True,batch1,0.9192217588424684,0.0977316349744796,0.1096309870481491,0.4986914098262787
PSMJBMGMNIEWRQ-UHFFFAOYSA-N,PSMJBMGMNIEWRQ,Nn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccncc1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.0
PSUJRRKNZQKKHW-UHFFFAOYSA-N,PSUJRRKNZQKKHW,CCOC(=O)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,0.927359104156494,0.0751259848475456,0.0754442363977432,0.4099926352500915
PSUWUZOXZUGHPC-UHFFFAOYSA-N,PSUWUZOXZUGHPC,CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCC3)C1,geom_drugs,True,batch1,1.0,0.0485507696866989,0.1181991174817085,0.0
PTAUSEMXADGRBI-UHFFFAOYSA-N,PTAUSEMXADGRBI,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1Cl,geom_drugs,True,batch1,1.0,0.0948038920760154,0.0973831117153167,0.7096510529518127
PTCLBWIZPPKDMZ-NRFANRHFSA-N,PTCLBWIZPPKDMZ,c1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1,geom_drugs,True,batch1,1.0,0.0682197511196136,0.1481486409902572,0.3515629172325134
PTCWQTALOCFFBH-UHFFFAOYSA-N,PTCWQTALOCFFBH,CCN1C(=O)CC(N2CCN(c3ccc(OC)cc3)CC2)C1=O,geom_drugs,True,batch1,1.0,0.0384537912905216,0.1307889372110366,0.0
PTDQBEDISDZCLM-UHFFFAOYSA-N,PTDQBEDISDZCLM,COC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0391677729785442,0.0471614897251129,0.4296301007270813
PTEKHXZSSDCWAW-UHFFFAOYSA-N,PTEKHXZSSDCWAW,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,geom_drugs,True,batch1,1.0,0.0906151980161666,0.1346188485622406,0.3577675819396972
PTJJHGMNKVNERS-UHFFFAOYSA-N,PTJJHGMNKVNERS,CCNc1nc(SCc2ccccc2)nc(N2CCOCC2)n1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.5872904658317566
PTJKNOMFJNFJOL-UHFFFAOYSA-N,PTJKNOMFJNFJOL,CN(C)P1(N(C)C)=NC(c2ccccc2)=c2c(N)nn(C)c2=N1,geom_drugs,True,batch1,0.7935730814933777,0.0132995145395398,0.1026906594634056,0.667332649230957
PTKHFRNHJULJKT-UHFFFAOYSA-N,PTKHFRNHJULJKT,c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1,geom_drugs,True,batch1,1.0,0.040771484375,0.1270892918109893,0.833964467048645
PTLOUQSFZMZDOB-UHFFFAOYSA-O,PTLOUQSFZMZDOB,O=C(C[NH2+]c1ccc(Oc2ccccc2)cc1)N1CCOCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3469174206256866
PTMHELPHJDFXKQ-UHFFFAOYSA-N,PTMHELPHJDFXKQ,O=C(CSc1ccccc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.0
PTTQZFIDRHTRRS-UHFFFAOYSA-O,PTTQZFIDRHTRRS,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CC[NH+]1CCCCC1,geom_drugs,True,batch1,1.0,0.0467260852456092,0.0945117175579071,0.6603241562843323
PURCLPLAJBDPSN-QGOAFFKASA-N,PURCLPLAJBDPSN,O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,0.9970521926879884,0.1298502534627914,0.1351556479930877,0.3330931663513183
PUSFVWZINMLTED-LCYFTJDESA-N,PUSFVWZINMLTED,CN1/C(=C\C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2ccccc21,geom_drugs,True,batch1,0.6938678622245789,0.0,0.0,0.0
PUTMGVAMALUJMA-UHFFFAOYSA-N,PUTMGVAMALUJMA,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12,geom_drugs,True,batch1,0.8017104268074036,0.0231645349413156,0.045021366328001,0.5802578330039978
PUTQCMLBYAHKBD-UHFFFAOYSA-N,PUTQCMLBYAHKBD,Cc1cc(NC(CC(C)C)C(=O)O)nc(Cc2ccccc2)n1,geom_drugs,True,batch1,0.9192217588424684,0.0277865007519722,0.0933951437473297,0.1815733760595321
PUUMVWAJYLBLNO-UHFFFAOYSA-O,PUUMVWAJYLBLNO,CC(C)CNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,1.0,0.0449371486902236,0.1239312961697578,0.0
PUYBTWFYQDLCOW-UHFFFAOYSA-N,PUYBTWFYQDLCOW,COc1ccc(/C(N)=N/OC(=O)COc2ccccc2Cl)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0116249537095427,0.0448692291975021,0.542616069316864
PUYCWQSCLQUIKL-UHFFFAOYSA-N,PUYCWQSCLQUIKL,CN(Cc1cn[nH]c1-c1ccc2c(c1)OCO2)C1CCOCC1,geom_drugs,True,batch1,0.9192217588424684,0.006924953777343,0.0820236802101135,0.2422611564397812
PUYMJMVGXCJSMQ-MDZDMXLPSA-N,PUYMJMVGXCJSMQ,CN(C)CCCNC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,1.0,0.1343731731176376,0.134636253118515,0.6811420321464539
PVAILPAXXDPEPK-UHFFFAOYSA-O,PVAILPAXXDPEPK,O=C(CNCC1CCCO1)Nc1ccccc1[NH+]1CCOCC1,geom_drugs,True,batch1,0.7757669687271118,0.1037532761693,0.1375666409730911,0.4101981520652771
PVFHPTHINWHKPS-UHFFFAOYSA-N,PVFHPTHINWHKPS,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21,geom_drugs,True,batch1,0.7935730814933777,0.0146134300157427,0.1052151247859001,0.2125858515501022
PVGOCGWMAYFRFN-UHFFFAOYSA-N,PVGOCGWMAYFRFN,O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.1987525671720504
PVINTFPXPQAQMT-UHFFFAOYSA-N,PVINTFPXPQAQMT,CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1,geom_drugs,True,batch1,1.0,0.0391764640808105,0.1422857344150543,0.6499804258346558
PVMNERIGXCUSEX-UHFFFAOYSA-N,PVMNERIGXCUSEX,CNc1nc(Sc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1,geom_drugs,True,batch1,0.9934038519859314,0.0052295671775937,0.0113070560619235,0.0
PVRMECHXTNURKJ-UHFFFAOYSA-N,PVRMECHXTNURKJ,CCCCc1ccc(NC(=S)NCc2cccc(OC)c2)cc1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.2649974524974823
PVYHEHSLXRWOJB-UHFFFAOYSA-N,PVYHEHSLXRWOJB,CN1CC(=O)N/C1=N\C(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,geom_drugs,True,batch1,0.86733478307724,0.0207097027450799,0.0480233319103717,0.8042985796928406
PWEADSMTRVCTFZ-UHFFFAOYSA-N,PWEADSMTRVCTFZ,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccnc1Cl,geom_drugs,True,batch1,0.7076653242111206,0.0,0.0,0.3815420567989349
PWXDSBBOASXQRF-UHFFFAOYSA-N,PWXDSBBOASXQRF,CCc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1687122583389282
PWYSHXWZNMUGTR-UHFFFAOYSA-N,PWYSHXWZNMUGTR,Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1,geom_drugs,True,batch1,1.0,0.0,0.0,0.863265335559845
PXBHIQBZHGKHJQ-UHFFFAOYSA-N,PXBHIQBZHGKHJQ,NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
PXCPIFOHYIPONZ-UHFFFAOYSA-N,PXCPIFOHYIPONZ,Cc1ccc(F)cc1NC(=O)C1CCCN(c2ncccn2)C1,geom_drugs,True,batch1,0.949233889579773,0.0,0.0,0.0692822113633155
PXCUZFLUFFSJBS-ATVHPVEESA-N,PXCUZFLUFFSJBS,CN1/C(=C\C(=O)Nc2cccc(Cl)c2)C(C)(C)c2ccccc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.3318203687667846
PXVIEKUURPFVOM-UHFFFAOYSA-O,PXVIEKUURPFVOM,CCOc1c(C[NH2+]Cc2ccc(C(=O)O)cc2)cccc1OC,geom_drugs,True,batch1,0.6201061010360718,0.0076002031564712,0.1511241942644119,0.0
PXZUNYWBYPWYJV-UHFFFAOYSA-N,PXZUNYWBYPWYJV,CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21,geom_drugs,True,batch1,0.3728773891925812,0.0,0.0,0.1477651447057724
PYGKQVPPAUWISY-UHFFFAOYSA-N,PYGKQVPPAUWISY,CCN1CCCC1CNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch1,0.9670400023460388,0.0758324116468429,0.1540022790431976,0.4227659702301025
PYLUOPUVSPZRAE-UHFFFAOYSA-N,PYLUOPUVSPZRAE,C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1,geom_drugs,True,batch1,0.4985260963439941,0.0170997586101293,0.0534850545227527,0.4876547753810882
PYQSJIPWXGMYQJ-UHFFFAOYSA-N,PYQSJIPWXGMYQJ,CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccnc1,geom_drugs,True,batch1,0.5722878575325012,0.0003719851956702,0.0444227494299411,0.0
PYRRMLCJNCDCHF-UHFFFAOYSA-N,PYRRMLCJNCDCHF,S=C(Nc1ccc(Cl)cc1)NC1CC2CCCC(C1)N2C1CC1,geom_drugs,True,batch1,1.0,0.0578814931213855,0.126754030585289,0.099265456199646
PYXLLRIFIPALBS-UHFFFAOYSA-N,PYXLLRIFIPALBS,CCNc1nc(C)c(CN(C(C)=O)c2ccccc2)nc1C#N,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.5248324871063232
PZIWACDABVKRCO-VAWYXSNFSA-N,PZIWACDABVKRCO,C/C(=C\c1ccccc1)C1NC(=O)c2c(sc3c2CCCC3)N1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.1088783517479896
PZORWDLCQBQHBL-UHFFFAOYSA-O,PZORWDLCQBQHBL,CCN(CC)CC[NH2+]C1=NCCn2c1cc1cc(OC)ccc12,geom_drugs,True,batch1,1.0,0.0070386035367846,0.1253154724836349,0.0
PZTKZXLFTDBJMF-UHFFFAOYSA-N,PZTKZXLFTDBJMF,FC(F)(F)c1cccc(N2CCN(Cc3cccnc3)CC2)c1,geom_drugs,True,batch1,1.0,0.0292458310723304,0.0600642524659633,0.0235013589262962
PZVIJFZLBVKERF-UHFFFAOYSA-N,PZVIJFZLBVKERF,CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)c(C)c2)C1,geom_drugs,True,batch1,1.0,0.0284757446497678,0.1259568780660629,0.0
PZXYILUXRGTFGD-UHFFFAOYSA-O,PZXYILUXRGTFGD,[NH3+]c1ccc2c(c1)OCCOCCOCCOCCOCCO2,geom_drugs,True,batch1,0.59416264295578,0.0,0.0,0.2059816867113113
PZYFEBSXVDEDJF-UHFFFAOYSA-N,PZYFEBSXVDEDJF,CC(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.6562807559967041
QABSANMQMALING-UHFFFAOYSA-N,QABSANMQMALING,COc1ccc(Cl)cc1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0085643446072936,0.1432730704545974,0.165736973285675
QADSVYFSKAJXGC-UHFFFAOYSA-N,QADSVYFSKAJXGC,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NC1CCCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4890540838241577
QAPLVIGWOYYAQK-UHFFFAOYSA-N,QAPLVIGWOYYAQK,Cc1cc(C)cc(NC(=O)C2CCN(c3cnccn3)CC2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5309070348739624
QASYRVOWGACADM-UHFFFAOYSA-N,QASYRVOWGACADM,COc1ccc(C(=O)O/N=C(\N)c2ccccc2Cl)cc1OC,geom_drugs,True,batch1,1.0,0.0410600826144218,0.0467131361365318,0.903544008731842
QAZBBFQPAGUDMW-UHFFFAOYSA-N,QAZBBFQPAGUDMW,CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,geom_drugs,True,batch1,1.0,0.0,0.0,0.9272764921188354
QAZTVYNIXHBYSK-UHFFFAOYSA-N,QAZTVYNIXHBYSK,c1ccc2c(c1)C(=NCC1CCCO1)NC2=NCC1CCCO1,geom_drugs,True,batch1,0.6938678622245789,0.0545400530099868,0.0950731560587883,0.3516377210617065
QBJVLWWNEDGBIP-UHFFFAOYSA-N,QBJVLWWNEDGBIP,CCNc1nc(NCC)nc(NS(=O)(=O)c2ccc(N)cc2)n1,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.3405726850032806
QBZLAEIWECZKME-UHFFFAOYSA-N,QBZLAEIWECZKME,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1cccs1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.0
QCESGLSKGSPLDD-UHFFFAOYSA-N,QCESGLSKGSPLDD,Cc1cccc(C)c1NC(=O)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,1.0,0.073032796382904,0.0733124166727066,0.5742112398147583
QCFVUGDGCMBHAM-VCHYOVAHSA-N,QCFVUGDGCMBHAM,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccco2)cc1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.6846875548362732
QCQJDVDQDIESRR-UHFFFAOYSA-N,QCQJDVDQDIESRR,Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1,geom_drugs,True,batch1,1.0,0.0917601734399795,0.1250514686107635,0.7282047271728516
QCQWCDXVGWKAQD-UHFFFAOYSA-N,QCQWCDXVGWKAQD,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch1,0.8199369311332703,0.0034581993240863,0.0108168413862586,0.7908925414085388
QDBBFORVWWODCU-UHFFFAOYSA-N,QDBBFORVWWODCU,COc1ccc(C2NCCC3(O)CCCCC23)c(OC)c1OC,geom_drugs,True,batch1,1.0,0.0112772090360522,0.1231294795870781,0.0
QDFFNSUDGUZZSJ-UHFFFAOYSA-N,QDFFNSUDGUZZSJ,CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,geom_drugs,True,batch1,0.953302562236786,0.0933921262621879,0.1229168847203254,0.5712779760360718
QDKMXGVBRPWKII-UHFFFAOYSA-N,QDKMXGVBRPWKII,CN1CCC(C2(O)c3ccccc3CCc3ccccc32)CC1,geom_drugs,True,batch1,0.9014156460762024,0.0457115694880485,0.1350608766078949,0.0
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RBMSANNHSNPPNR-UHFFFAOYSA-N,RBMSANNHSNPPNR,COc1ccccc1Nc1nc(N)nc(CN2CCCCC2)n1,geom_drugs,True,batch1,0.9751774072647096,0.0408126898109912,0.1390370726585388,0.8425730466842651
RBOPWXFABSJGKJ-UHFFFAOYSA-N,RBOPWXFABSJGKJ,CCN(CC)CCNC(=O)Cn1c(C)cc2ccccc2c1=O,geom_drugs,True,batch1,1.0,0.0038856863975524,0.0954722762107849,0.0
RBVGHRGLDHWTNA-UHFFFAOYSA-N,RBVGHRGLDHWTNA,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCCCC1,geom_drugs,True,batch1,0.7198113203048706,0.0010580845410004,0.0879968255758285,0.0421974174678325
RCGVBOHDRUDCFW-UHFFFAOYSA-N,RCGVBOHDRUDCFW,O=C1OC(N2CCN(Cc3ccccc3)CC2)c2ccccc21,geom_drugs,True,batch1,1.0,0.0046373102813959,0.0853893980383873,0.2010567039251327
RCJZNPRNHYIOLE-UHFFFAOYSA-N,RCJZNPRNHYIOLE,Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
RCPBHQKTURGGOV-UHFFFAOYSA-N,RCPBHQKTURGGOV,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1914112120866775
RCSVJHSYNIWUMP-RCCKNPSSSA-N,RCSVJHSYNIWUMP,Cc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0778158903121948,0.1387733370065689,0.3352954685688019
RCTQQPYPNYBCAO-UHFFFAOYSA-N,RCTQQPYPNYBCAO,CCOC(=O)c1c(N)sc(C(=O)N2CCCC(C(N)=O)C2)c1C,geom_drugs,True,batch1,1.0,0.0136791933327913,0.0468973107635974,0.731735110282898
RCWUTZDTRJIYDN-UHFFFAOYSA-N,RCWUTZDTRJIYDN,CCN(CC)c1ccc(NC(=O)c2cccc(OC)c2)c(C)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5776896476745605
RDBCVZFHNOTQII-UHFFFAOYSA-N,RDBCVZFHNOTQII,CCN1CCN(CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,1.0,0.0389865338802337,0.1313575059175491,0.9370777010917664
RDCGPRDARLEINQ-UHFFFAOYSA-N,RDCGPRDARLEINQ,CCOc1ccccc1NC1=CC(=O)CC(c2ccccc2)C1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2251147329807281
RDEKMFOAUFQFAW-UHFFFAOYSA-N,RDEKMFOAUFQFAW,O=C(NCCN1CCc2ccccc2C1)Nc1ccc(F)cc1,geom_drugs,True,batch1,0.94516521692276,0.0864609777927398,0.0886920839548111,0.3432589471340179
RDKNNIHMZVWZBV-UHFFFAOYSA-N,RDKNNIHMZVWZBV,Cc1ccc(OCC(=O)NNC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.3129485845565796
RDNPDNPQBBXSFX-UHFFFAOYSA-N,RDNPDNPQBBXSFX,CSc1ncc(CN2CCN(C3CCCC3)C(CCO)C2)cn1,geom_drugs,True,batch1,0.8754721879959106,0.0031126514077186,0.1244976967573165,0.0
RDXSBVCCCKIEFV-UHFFFAOYSA-N,RDXSBVCCCKIEFV,CC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2ccc(F)cc2)N1O,geom_drugs,True,batch1,0.6707769632339478,0.0,0.0,0.0
RDYCBSJCRLVAHI-UHFFFAOYSA-N,RDYCBSJCRLVAHI,CC(=O)c1c(N2CCN(C)CC2)[nH]c(-c2ccccc2)nc1=S,geom_drugs,True,batch1,0.6460495591163635,1.4582585208700038e-05,0.1445399969816208,0.0
RDZLYLIQJSNFNQ-UHFFFAOYSA-O,RDZLYLIQJSNFNQ,C[NH+](C)S(=O)(=O)c1cc(NC(=O)Cn2ccsc2=N)ccc1Cl,geom_drugs,True,batch1,0.7198113203048706,0.0540311858057975,0.1324604451656341,0.1304474174976349
REALNDPRVXPCGQ-UHFFFAOYSA-O,REALNDPRVXPCGQ,CN(CC(C)(C)NS(=O)(=O)c1ccccc1)C1CC[NH+](C)CC1,geom_drugs,True,batch1,1.0,0.0582156665623188,0.1158346310257911,0.5012695789337158
REAUTIJTYXXHDH-UHFFFAOYSA-N,REAUTIJTYXXHDH,COc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.1889341324567794
REEJVBFGMCHOHY-UHFFFAOYSA-N,REEJVBFGMCHOHY,O=C1CC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)N1,geom_drugs,True,batch1,1.0,0.0118980137631297,0.0277841705828905,0.0
REGKXXVIYSXDLG-DENHBWNVSA-N,REGKXXVIYSXDLG,Fc1c(F)c(F)c(/C=N/NC(=S)Nc2cccnc2)c(F)c1F,geom_drugs,True,batch1,0.5463443398475647,0.0,0.0,0.0
REGZLHMNAHWPMY-UHFFFAOYSA-N,REGZLHMNAHWPMY,CCCCOc1ccc(-c2ncc(C(=O)OCC)c(N)n2)cc1,geom_drugs,True,batch1,0.9670400023460388,0.006597236264497,0.0465386845171451,0.3402677476406097
RELXKDCKEXENFG-UHFFFAOYSA-N,RELXKDCKEXENFG,CC(C)(C)NC(=O)NC(=O)CN1CC=C(c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0007554171024821,0.0699784159660339,0.0
REMWFTWEKRPUEK-UHFFFAOYSA-N,REMWFTWEKRPUEK,Nc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1Cl,geom_drugs,True,batch1,1.0,0.019548138603568,0.0472813323140144,0.0
REPBFNPPAKHMNP-UHFFFAOYSA-O,REPBFNPPAKHMNP,COc1ccc(OC)c(NC(=O)CC[NH+]2CC(C)CC(C)C2)c1,geom_drugs,True,batch1,0.8973469734191895,7.065818863338791e-06,0.1252281963825225,0.0
REPNPCAXGUGRDF-UHFFFAOYSA-N,REPNPCAXGUGRDF,CCC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CO1,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.3149017989635467
RERSMSAEQKQWGT-UHFFFAOYSA-N,RERSMSAEQKQWGT,CCc1ccccc1NC(=S)N(CCN(C)C)Cc1cccs1,geom_drugs,True,batch1,0.9970521926879884,0.0108645632863044,0.1347047239542007,0.0
REXZRPYKFHVALD-UHFFFAOYSA-N,REXZRPYKFHVALD,CC1CN(c2ccc(NC(=S)NNCCC#N)cc2)CC(C)O1,geom_drugs,True,batch1,1.0,0.0,0.0,0.1661373525857925
REZUHORUFJJWPX-UHFFFAOYSA-N,REZUHORUFJJWPX,N#Cc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0262694507837295,0.0954030901193618,0.9402003884315492
RFBYKNLZAYHRTD-UHFFFAOYSA-O,RFBYKNLZAYHRTD,O=C(c1cccs1)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1,geom_drugs,True,batch1,0.9232904314994812,0.0911966636776924,0.130291074514389,0.4535876810550689
RFHFSKRDFUUVJH-UHFFFAOYSA-N,RFHFSKRDFUUVJH,O=C(CN1CCSCC1)N1CCc2[nH]c3ccc(Br)cc3c2C1,geom_drugs,True,batch1,1.0,0.0961352884769439,0.1235924139618873,0.8499017357826233
RFRVWWPASKSOIL-UHFFFAOYSA-N,RFRVWWPASKSOIL,O=C(c1cccc(F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,1.0,0.0009248577407561,0.1842456758022308,0.0450613163411617
RFRWUXTTZJJLAD-UHFFFAOYSA-N,RFRWUXTTZJJLAD,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0022362584713846,0.0118371518328785,0.7939816117286682
RFTAWJCWDFPEEO-ADCWSOHQSA-N,RFTAWJCWDFPEEO,COc1ccccc1NCC(=O)N/N=C/C=C/c1ccccc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.3240255713462829
RFUCHJZWTJWMHT-UHFFFAOYSA-N,RFUCHJZWTJWMHT,N#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCCO3)c1,geom_drugs,True,batch1,0.9929835200309752,0.0,0.0,0.0
RGCBDBHTXLKVEG-UHFFFAOYSA-N,RGCBDBHTXLKVEG,O=C(Cc1ccccc1)NC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,0.7721186280250549,0.0044862064532935,0.0108347842469811,0.0
RGDGFSNCXLJGBT-UHFFFAOYSA-N,RGDGFSNCXLJGBT,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,geom_drugs,True,batch1,0.9711086750030518,0.0229540187865495,0.1369808316230774,0.4731577932834625
RGMSGXAHKWMZGR-UHFFFAOYSA-N,RGMSGXAHKWMZGR,COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1OC,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.1815767735242843
RGNPXVKRXWFEEU-UHFFFAOYSA-N,RGNPXVKRXWFEEU,O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccco1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3859996795654297
RGPJQSRBQZZDQV-UHFFFAOYSA-N,RGPJQSRBQZZDQV,CCc1nc2sc3c(=O)n(N)cnc3c2c2c1COC(C)(C)C2,geom_drugs,True,batch1,0.468513935804367,0.0,0.0,0.0
RGPQMRHAHORREI-UHFFFAOYSA-N,RGPQMRHAHORREI,Cc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.1225868612527847,0.1231206804513931,0.5291118025779724
RGQMWGMSIVODDZ-UHFFFAOYSA-N,RGQMWGMSIVODDZ,CC1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,geom_drugs,True,batch1,0.94516521692276,0.0565155558288097,0.1139008328318595,0.1640682071447372
RGTMJTOYANLTKO-UHFFFAOYSA-N,RGTMJTOYANLTKO,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)c(C)c1,geom_drugs,True,batch1,1.0,0.0972479730844497,0.1307892203330993,0.4610281884670257
RGXIZYCMZRSMQS-UHFFFAOYSA-N,RGXIZYCMZRSMQS,CN(C)CCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,geom_drugs,True,batch1,0.8714034557342529,0.0003733359626494,0.138746753334999,0.0
RHDKGOWYJBZCNX-UHFFFAOYSA-N,RHDKGOWYJBZCNX,CCOc1ccccc1CN1CCN(C2CCC2)CC1CCO,geom_drugs,True,batch1,1.0,0.0513350665569305,0.1050440371036529,0.0
RHEHCYIXUWNOJN-UHFFFAOYSA-N,RHEHCYIXUWNOJN,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5497311353683472
RHTSRTGEUXBWNH-UHFFFAOYSA-N,RHTSRTGEUXBWNH,CCCc1[nH]nc2c1C(c1cccc(OC)c1)C(C#N)=C(N)O2,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.0548302344977855
RIHIRGREKWFSBY-UHFFFAOYSA-N,RIHIRGREKWFSBY,CCCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12,geom_drugs,True,batch1,1.0,0.0121000139042735,0.0765228942036628,0.1173790842294693
RIKXLROQYQSOHV-UHFFFAOYSA-N,RIKXLROQYQSOHV,CCCCOc1ccc(C(=O)OC2CC(C)N(C)CC2C)cc1,geom_drugs,True,batch1,0.8017104268074036,0.0552690103650093,0.0778233334422111,0.3521728217601776
RIMHGDPRLYWOAD-UHFFFAOYSA-N,RIMHGDPRLYWOAD,Cc1ccc(C(=O)N2CCCC(N(C)Cc3ccccc3)C2)s1,geom_drugs,True,batch1,1.0,0.0114011336117982,0.1255705952644348,0.0
RIPXTQQQQSRERG-UHFFFAOYSA-N,RIPXTQQQQSRERG,CN1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1,geom_drugs,True,batch1,1.0,0.0969860628247261,0.1402681171894073,0.7988091111183167
RIQIQGRYHDMRHF-UHFFFAOYSA-N,RIQIQGRYHDMRHF,CN(C)CCCNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch1,0.8795408606529236,0.0292757656425237,0.0724307149648666,0.0
RIQJRDLUIUGNFI-PCKQUGLBSA-N,RIQJRDLUIUGNFI,O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.4885184466838836
RIRILCVWODUPJL-UHFFFAOYSA-N,RIRILCVWODUPJL,CC1CCc2sc3ncnc(N4CCN(CCO)CC4)c3c2C1,geom_drugs,True,batch1,0.8276538848876953,0.0,0.0,0.1940242946147918
RISFOMJSISKMNZ-UHFFFAOYSA-N,RISFOMJSISKMNZ,COc1cc2[nH]c(=S)nc(NCCCOC(C)C)c2cc1OC,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.5122961401939392
RJAAOYYIBUKMRE-UHFFFAOYSA-N,RJAAOYYIBUKMRE,COc1ccc(CC(=O)O/N=C(\N)c2ccccc2)cc1OC,geom_drugs,True,batch1,0.8932783007621765,0.0185953080654144,0.0455977693200111,0.0
RJBNYCKVNZUKBT-UHFFFAOYSA-N,RJBNYCKVNZUKBT,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C2CCCCCC2)CC1,geom_drugs,True,batch1,1.0,0.108825534582138,0.1088859811425209,0.5832769870758057
RJKNEAHJOAJKKW-LUAWRHEFSA-N,RJKNEAHJOAJKKW,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCO)C1=O,geom_drugs,True,batch1,0.5682191252708435,0.0485423021018505,0.0486626215279102,0.4314655065536499
RJMFJVUQLBZKML-UHFFFAOYSA-N,RJMFJVUQLBZKML,O=C(c1ccc(Br)o1)N1CCN(CCOc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0810512453317642,0.1145370453596115,0.4282870292663574
RJRZUYFYPOHOCB-UHFFFAOYSA-N,RJRZUYFYPOHOCB,Cc1ccccc1NC(=O)c1cc(N)ccc1N1CCCCC1,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.307331770658493
RJTNCDOUERVZFM-UHFFFAOYSA-N,RJTNCDOUERVZFM,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6636333465576172
RJTTYKVWRQNGDH-UHFFFAOYSA-O,RJTTYKVWRQNGDH,CCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCCCC1,geom_drugs,True,batch1,1.0,0.0808020904660224,0.0825026556849479,0.5677666068077087
RJXDVOIIBCXFSL-UHFFFAOYSA-N,RJXDVOIIBCXFSL,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccccc1OC,geom_drugs,True,batch1,1.0,0.0,0.0,0.7025107145309448
RKAQPEOPGRLOMK-UHFFFAOYSA-N,RKAQPEOPGRLOMK,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
RKDJUVNFVJUQJY-UHFFFAOYSA-N,RKDJUVNFVJUQJY,CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1,geom_drugs,True,batch1,0.7198113203048706,0.0,0.0,0.1657046377658844
RKHBBSUBYAXBDP-UHFFFAOYSA-N,RKHBBSUBYAXBDP,CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1,geom_drugs,True,batch1,0.7757669687271118,0.0064309760928153,0.0453579276800155,0.0
RKIUOBASPHAKIY-UHFFFAOYSA-N,RKIUOBASPHAKIY,O=C(OCC(O)CN1CCCCC1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,1.0,0.0314777232706546,0.0662298575043678,0.0
RKLGYWHHBRHXTM-UHFFFAOYSA-N,RKLGYWHHBRHXTM,Cc1ccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c2c1,geom_drugs,True,batch1,1.0,0.0103761181235313,0.1487773358821869,0.3256702423095703
RKNFFKJYHJQQBJ-UHFFFAOYSA-N,RKNFFKJYHJQQBJ,CC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,geom_drugs,True,batch1,1.0,0.0298286098986864,0.1272159665822982,0.3537085950374603
RKRQGMKCKNLRKB-UHFFFAOYSA-N,RKRQGMKCKNLRKB,COc1cc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc(OC)c1,geom_drugs,True,batch1,0.59416264295578,0.0,0.0,0.326566606760025
RKRWOGPCGLBISV-UHFFFAOYSA-N,RKRWOGPCGLBISV,Cc1ccc(C)c(NC(=O)CCN2CCc3ccccc3C2)c1,geom_drugs,True,batch1,1.0,0.0188865661621093,0.145986795425415,0.1713979691267013
RKSBSTHWXUXRAW-UHFFFAOYSA-N,RKSBSTHWXUXRAW,OC(COCc1cccs1)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,1.0,0.0979751870036125,0.1188829094171524,0.4329999089241028
RKSHHRQYBVRBSC-UHFFFAOYSA-N,RKSHHRQYBVRBSC,CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch1,0.676061749458313,0.0,0.0,0.0
RKTQKCUBSGHNFS-UHFFFAOYSA-N,RKTQKCUBSGHNFS,Cc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2C)cc1,geom_drugs,True,batch1,1.0,0.0147750955075025,0.0432858504354953,0.2944474518299103
RKTSKYHTIBDQQX-UHFFFAOYSA-N,RKTSKYHTIBDQQX,CN(Cc1nc(CC2CC2)no1)CC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,1.0,0.0689011737704277,0.0950274914503097,0.4643851220607757
RKVJZTAGYSHSBP-UHFFFAOYSA-N,RKVJZTAGYSHSBP,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,geom_drugs,True,batch1,0.7457547783851624,0.0002944243606179,0.0451198853552341,0.1221828758716583
RKVNCXMGUVAYEF-UHFFFAOYSA-O,RKVNCXMGUVAYEF,Fc1ccc(C(OCC[NH+]2CCCC2)c2ccc(F)cc2)cc1,geom_drugs,True,batch1,0.8701874017715454,0.0839227139949798,0.126191645860672,0.5926477313041687
RLDIKAWOJLDUET-UHFFFAOYSA-N,RLDIKAWOJLDUET,Cc1c(Cl)cccc1NC(=O)CNc1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,0.8333140015602112,6.828003824921325e-05,0.0107755605131387,0.5639305114746094
RLDMLULGHIIDQE-UHFFFAOYSA-N,RLDMLULGHIIDQE,CC(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,geom_drugs,True,batch1,0.8017104268074036,0.0,0.0,0.0
RLFBSILUEMYLPS-UHFFFAOYSA-N,RLFBSILUEMYLPS,CC1CCCN(C(=O)CN2CCN(C(=O)c3ccco3)CC2)C1,geom_drugs,True,batch1,1.0,0.1178170964121818,0.1296507567167282,0.7532333135604858
RLGHNSMANFHSRG-UHFFFAOYSA-N,RLGHNSMANFHSRG,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
RLNVYHFUUVGTQV-UHFFFAOYSA-N,RLNVYHFUUVGTQV,CCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2281801700592041
RLQCLAMFKRASNX-UHFFFAOYSA-N,RLQCLAMFKRASNX,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O,geom_drugs,True,batch1,0.8535974025726318,0.0020118793472647,0.0428883098065853,0.6516984701156616
RLQDYQZAGXUDAH-UHFFFAOYSA-N,RLQDYQZAGXUDAH,CC(=O)Nc1ccc(NC2(C)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7237656116485596
RMDKKTCZKDYCPW-UHFFFAOYSA-N,RMDKKTCZKDYCPW,Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3016409873962402
RMVIOHRXZZJUAR-UHFFFAOYSA-N,RMVIOHRXZZJUAR,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3)cc2c1C,geom_drugs,True,batch1,1.0,0.0869421362876892,0.1272631883621215,0.3003749847412109
RMVJTBYILZMIFQ-UHFFFAOYSA-N,RMVJTBYILZMIFQ,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4008310735225677
RMXODHSIBMGBRN-UHFFFAOYSA-N,RMXODHSIBMGBRN,Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,0.9192217588424684,0.040053479373455,0.0426570065319538,0.692619264125824
RNAJHUVHXWGWQR-UHFFFAOYSA-N,RNAJHUVHXWGWQR,COc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.5644683241844177
RNBFEORVUIHSTJ-HMMYKYKNSA-N,RNBFEORVUIHSTJ,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)c(C)c1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.7853553891181946
RNERRJCEMSRTDE-UHFFFAOYSA-N,RNERRJCEMSRTDE,Cc1ccccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.6085326075553894
RNHJVYBMEJAHMS-BMRADRMJSA-N,RNHJVYBMEJAHMS,C/C(=C\c1ccccc1)CN1CCN(c2ccccc2F)CC1,geom_drugs,True,batch1,1.0,0.1038210242986679,0.1042036861181259,0.6908031105995178
RNJKCXKJZCORTR-UHFFFAOYSA-N,RNJKCXKJZCORTR,Cc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCS3)cc1,geom_drugs,True,batch1,0.9711086750030518,0.0025675101205706,0.0591790117323398,0.081308476626873
RNKNLWCRYHYXHO-UHFFFAOYSA-N,RNKNLWCRYHYXHO,COc1ccc(NC(=S)NCCc2ccc(F)cc2)c(OC)c1,geom_drugs,True,batch1,0.8714034557342529,0.0,0.0,0.0
RNQDALGHKDGXDQ-UHFFFAOYSA-N,RNQDALGHKDGXDQ,Cc1ccc(CN2CCN(Cc3ccon3)CC2CCO)cc1,geom_drugs,True,batch1,1.0,0.0573160983622074,0.1242691501975059,0.0
RNUIRLDCDAPOIR-UHFFFAOYSA-N,RNUIRLDCDAPOIR,CCOC(=O)c1c(NCC2CCCO2)c2ccccc2[nH]c1=O,geom_drugs,True,batch1,0.7198113203048706,0.0210174061357975,0.0430884361267089,0.0
RNWZRRILQLWPJO-UHFFFAOYSA-N,RNWZRRILQLWPJO,CCN(CC)Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N,geom_drugs,True,batch1,0.9232904314994812,0.0605036690831184,0.0676789507269859,0.3280032575130462
RNXXMVAWNIQIAY-UHFFFAOYSA-O,RNXXMVAWNIQIAY,Clc1ccc(SCCOCC[NH+]2CCc3ccccc3C2)cc1,geom_drugs,True,batch1,1.0,0.0863032191991806,0.1305117756128311,0.5017679333686829
RNYHLENKICCIME-UHFFFAOYSA-N,RNYHLENKICCIME,CCCN1C2CCCC1CC(NC(=S)Nc1cccc(C)c1)C2,geom_drugs,True,batch1,1.0,0.078817032277584,0.0851624086499214,0.604672908782959
ROBGEKCVMHKZAP-UHFFFAOYSA-O,ROBGEKCVMHKZAP,OCC[NH2+]CCCCOc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.0933319330215454,0.1285425871610641,0.4525026977062225
ROLSEFDLVCVMSI-UHFFFAOYSA-N,ROLSEFDLVCVMSI,O=C(NCCN1CCOCC1)c1ccc(OCC(F)(F)F)cc1,geom_drugs,True,batch1,1.0,0.040590763092041,0.0651673302054405,0.8588982820510864
ROQCELFANCDLTK-UHFFFAOYSA-O,ROQCELFANCDLTK,CCN1CC[NH+](CC(O)COCCOc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,0.9054843187332152,0.0980734676122665,0.0991946160793304,0.562936544418335
RORQBSIANNPTQQ-UHFFFAOYSA-N,RORQBSIANNPTQQ,COc1cccc(C2NC(=S)NC3=C2CCc2ccccc23)c1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.589066743850708
RPBMIMMKQVSIBJ-UHFFFAOYSA-N,RPBMIMMKQVSIBJ,N#Cc1nc(Cc2ccccc2)oc1NCCN1CCOCC1,geom_drugs,True,batch1,0.9929835200309752,0.0111276246607303,0.120500311255455,0.1530118435621261
RPDBFUVBHIJHGS-UHFFFAOYSA-N,RPDBFUVBHIJHGS,Cc1cc(C)c(C)c(S(=O)(=O)NCCCN2CCOCC2)c1C,geom_drugs,True,batch1,0.953302562236786,0.0382265225052833,0.1181040331721305,0.2419489026069641
RPFVTUQOKARMGK-UHFFFAOYSA-N,RPFVTUQOKARMGK,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2156795859336853
RPPKURVOLUUZJI-UHFFFAOYSA-N,RPPKURVOLUUZJI,O=C(Nc1ccccc1F)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch1,0.991767406463623,0.0288359057158231,0.0737769678235054,0.0
RPSSPGGGFXVUFT-RISCZKNCSA-O,RPSSPGGGFXVUFT,CC[C@@H](C)[C@@H](C(=O)N1CC[NH2+]CC1)n1cc(CCC(=O)O)nn1,geom_drugs,True,batch1,1.0,0.1131946742534637,0.1490052789449691,0.4095564484596252
RPUNRBFUGUBOBN-SFQUDFHCSA-N,RPUNRBFUGUBOBN,CC1(C)C/C(=N\O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,geom_drugs,True,batch1,0.8195165395736694,0.014972498640418,0.1307861357927322,0.431580901145935
RPXNEXHTWHCZFJ-UHFFFAOYSA-N,RPXNEXHTWHCZFJ,O=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1cccs1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6982875466346741
RQAPLMHASVVSSW-WOJGMQOQSA-N,RQAPLMHASVVSSW,Cc1nc(N/N=C/c2cccc(F)c2)cc(N2CCOCC2)n1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.0
RQDUQIMBIUFWJR-UHFFFAOYSA-N,RQDUQIMBIUFWJR,Cc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C)c1,geom_drugs,True,batch1,1.0,0.0760380178689956,0.0817684158682823,0.5902312994003296
RQDVJFUCBQGNFO-UHFFFAOYSA-O,RQDVJFUCBQGNFO,COc1ccccc1OCC(=O)N[NH+]1Cc2ccccc2C1=N,geom_drugs,True,batch1,1.0,0.057211834937334,0.1794455349445343,0.4682159125804901
RQHOUBVKPVABKV-UHFFFAOYSA-O,RQHOUBVKPVABKV,CC(=O)NC1C(=O)N(CC[NH+]2CCOCC2)c2ccc(Br)cc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.3508058190345764
RQSAHFQPGVDELO-UHFFFAOYSA-N,RQSAHFQPGVDELO,O=C(CCN1CCCCC1)NCNC(=O)CCN1CCCCC1,geom_drugs,True,batch1,0.9014156460762024,0.059771604835987,0.1124050393700599,0.3789784610271454
RQSAILWUCHXXNX-UHFFFAOYSA-N,RQSAILWUCHXXNX,CCOCCCNCc1cc(Br)ccc1OCc1ccccc1,geom_drugs,True,batch1,0.8973469734191895,0.0623053610324859,0.1174676045775413,0.3612587451934814
RQSMFKPVFUFSDD-UHFFFAOYSA-N,RQSMFKPVFUFSDD,Cc1c(O)ccc2c(CN3CCN(CCO)CC3)cc(=O)oc12,geom_drugs,True,batch1,1.0,0.0726413801312446,0.0867480859160423,0.3602580726146698
RQTQHBGXMDRHIC-UHFFFAOYSA-N,RQTQHBGXMDRHIC,Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCOCC2)CC1,geom_drugs,True,batch1,1.0,0.0675355195999145,0.0687856525182724,0.6174809336662292
RRBAARYDQIXDBA-UHFFFAOYSA-N,RRBAARYDQIXDBA,Cc1ccccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch1,1.0,0.0055491584353148,0.0115341441705822,0.3026366829872131
RRCSZSGBLAYNSV-UHFFFAOYSA-N,RRCSZSGBLAYNSV,OCC1(Cc2ccc(F)cc2)CCCN(CCCC(F)(F)F)C1,geom_drugs,True,batch1,1.0,0.0009325777064077,0.0459891147911548,0.2928136885166168
RRJSVACCWXYLLG-ZHACJKMWSA-N,RRJSVACCWXYLLG,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2C)s1,geom_drugs,True,batch1,0.6419808864593506,0.0,0.0,0.0
RRLSZRQWALVZHK-UHFFFAOYSA-N,RRLSZRQWALVZHK,CCCN1CCN(C(=O)Nc2ccc(C(=O)OCC)cc2)CC1,geom_drugs,True,batch1,1.0,0.062174379825592,0.0648550391197204,0.6409428119659424
RROLGOWVLKQSPY-UHFFFAOYSA-N,RROLGOWVLKQSPY,CC(C)CC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2155651301145553
RRQYSZVQNSEVRF-UHFFFAOYSA-N,RRQYSZVQNSEVRF,CC(OCC(O)CN1CCCCC1CCO)c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.0276446044445037,0.1006378978490829,0.3852872252464294
RRWAZOGBVAKLEE-UHFFFAOYSA-N,RRWAZOGBVAKLEE,CCn1nc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1C,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.0
RRYQOPSEGQPMDL-UHFFFAOYSA-N,RRYQOPSEGQPMDL,COc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1)CC2,geom_drugs,True,batch1,1.0,0.0,0.0,0.2359980642795562
RSALONGIUKENHQ-UHFFFAOYSA-N,RSALONGIUKENHQ,Cc1nn(C)c(Cl)c1CN1CCN(C2CCCC2)C(CCO)C1,geom_drugs,True,batch1,1.0,0.0796068012714386,0.1095225363969802,0.7759807109832764
RSANUMGXSMAYSU-UHFFFAOYSA-N,RSANUMGXSMAYSU,Cc1nn2c3ccccc3n(CCN3CCCCC3)c2nc1=O,geom_drugs,True,batch1,1.0,0.0093103479593992,0.0725841373205185,0.0
RSJHLRYTCYHQOH-UHFFFAOYSA-N,RSJHLRYTCYHQOH,COc1c(S(=O)(=O)NCCCN2CCOCC2)ccc(Cl)c1Cl,geom_drugs,True,batch1,1.0,0.0210472550243139,0.1040716767311096,0.2980433702468872
RSJLGZFKHMEGSO-UHFFFAOYSA-N,RSJLGZFKHMEGSO,CCS(=O)(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,geom_drugs,True,batch1,0.8795408606529236,0.0,0.0,0.6740930676460266
RSWQXRHBKOKYAJ-UHFFFAOYSA-N,RSWQXRHBKOKYAJ,CCC1CCCCN1C(=O)CSC1=NN2CCCC(=O)N=C2S1,geom_drugs,True,batch1,0.8235852122306824,0.0820842310786247,0.0881815552711486,0.4711919724941253
RSZJXJDAKGRHAG-UHFFFAOYSA-N,RSZJXJDAKGRHAG,COc1ccccc1C(=O)NNC1=C(C(=O)C(F)(F)F)CCC1,geom_drugs,True,batch1,0.7980621457099915,0.004211027175188,0.0120719894766807,0.0396089144051075
RTCHBBZKPNRAGH-UHFFFAOYSA-N,RTCHBBZKPNRAGH,COc1ccc(CCNC(=S)Nc2ccc(C(C)C)cc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
RTJUEJCQVODECS-UHFFFAOYSA-N,RTJUEJCQVODECS,CC(C)c1cc(CN2CCN(C3CCCC3)C(CCO)C2)[nH]n1,geom_drugs,True,batch1,1.0,0.0835736840963363,0.1279168426990509,0.4928128719329834
RTLZCKPXOCEMBV-UHFFFAOYSA-N,RTLZCKPXOCEMBV,COc1cc(CN2CCN(c3ncccn3)CC2)cc(OC)c1,geom_drugs,True,batch1,0.8754721879959106,0.1384581625461578,0.1436989158391952,0.701383650302887
RTNNSJVHYJTFKT-UHFFFAOYSA-N,RTNNSJVHYJTFKT,Cc1nnc2c(N3CCN(CCO)CC3)nc3ccccc3n12,geom_drugs,True,batch1,0.9014156460762024,0.042287103831768,0.1238639652729034,0.2560790181159973
RTOBUSAORBIRDR-UHFFFAOYSA-N,RTOBUSAORBIRDR,CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CCN3)CC1,geom_drugs,True,batch1,0.9711086750030518,0.0001106347626773,0.0446616634726524,0.1301255673170089
RTPGUTIRKLDUEM-UHFFFAOYSA-N,RTPGUTIRKLDUEM,COC(=O)c1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1,geom_drugs,True,batch1,1.0,0.0417451635003089,0.0758613124489784,0.3123573660850525
RTPHPPXPQPBABA-UHFFFAOYSA-O,RTPHPPXPQPBABA,COc1cc(OC)c(OC)cc1C[NH2+]CCc1cccc(F)c1,geom_drugs,True,batch1,0.8483126163482666,0.1299175024032592,0.1439477801322937,0.6114397644996643
RTVDPQBHFPOHDW-UHFFFAOYSA-N,RTVDPQBHFPOHDW,O=[N+]([O-])c1cc(CN2CCCC2)ccc1Sc1ccc(Cl)cc1,geom_drugs,True,batch1,0.9808375239372252,0.0226448066532611,0.1568038612604141,0.5866327285766602
RTZFYMJDTIHGPH-JXMROGBWSA-N,RTZFYMJDTIHGPH,COc1ccc(CCN(C)C/C=C/c2ccccc2)cc1OC,geom_drugs,True,batch1,1.0,0.132575586438179,0.1442015916109085,0.4391385912895202
RUCCGBVCHCYSHE-UHFFFAOYSA-N,RUCCGBVCHCYSHE,FC(F)(F)c1cccc(Cc2noc(CN3CCSCC3)n2)c1,geom_drugs,True,batch1,1.0,0.0251094345003366,0.0596135184168815,0.7570600509643555
RUHRKHHBQBMAAR-UHFFFAOYSA-N,RUHRKHHBQBMAAR,COc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0005471669137477,0.0437775589525699,0.1216363832354545
RUIVQZQTJIUASI-UHFFFAOYSA-N,RUIVQZQTJIUASI,CC[N+](CC)(CC#Cc1ccccc1)CC#Cc1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.972951114177704
RUMMOUYKYIIWNG-UHFFFAOYSA-O,RUMMOUYKYIIWNG,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CC[NH+](C)CC2)cc1,geom_drugs,True,batch1,1.0,0.0145490961149334,0.138433963060379,0.2984949946403503
RUPDRMZHKDHYIU-UHFFFAOYSA-N,RUPDRMZHKDHYIU,CN1CCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1,geom_drugs,True,batch1,0.6460495591163635,0.0113312201574444,0.1357139945030212,0.3776910603046417
RURRHWMAWPABGJ-UHFFFAOYSA-N,RURRHWMAWPABGJ,Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)cccc1[N+](=O)[O-],geom_drugs,True,batch1,1.0,0.0189394038170576,0.1164115220308303,0.9744789600372314
RUXJQRMOHFTVDC-UHFFFAOYSA-N,RUXJQRMOHFTVDC,Cc1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(C)c1,geom_drugs,True,batch1,1.0,0.0451887398958206,0.0730745047330856,0.3837255239486694
RVBCZDXWSUFMQA-UHFFFAOYSA-N,RVBCZDXWSUFMQA,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCC2,geom_drugs,True,batch1,1.0,0.0577857382595539,0.1224683448672294,0.0
RVGUOGKHOQIMIO-LDADJPATSA-N,RVGUOGKHOQIMIO,Cc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1,geom_drugs,True,batch1,0.8454599976539612,0.0,0.0,0.2082658857107162
RVMGQMNZHRXHPE-UHFFFAOYSA-N,RVMGQMNZHRXHPE,CC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1,geom_drugs,True,batch1,0.6679243445396423,0.0,0.0,0.6041364669799805
RVOQBGDLSFMEJK-FBCYGCLPSA-N,RVOQBGDLSFMEJK,Cc1cc(C)nc(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1,geom_drugs,True,batch1,0.9970521926879884,0.0066336337476968,0.0098048821091651,0.6110820770263672
RVXKSAIKEMJEPG-UHFFFAOYSA-N,RVXKSAIKEMJEPG,O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(F)c2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4151611924171448
RVYKLUWAUOHVNV-UHFFFAOYSA-N,RVYKLUWAUOHVNV,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccs1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.3913416862487793
RVZGPPMUNFGEON-UHFFFAOYSA-O,RVZGPPMUNFGEON,COc1ccc([NH2+]C2=NCC(=O)N2c2ccccc2)c(OC)c1,geom_drugs,True,batch1,0.7716982960700989,0.0004537331114988,0.0467600524425506,0.0
RVZPHRADTLXPLS-UHFFFAOYSA-N,RVZPHRADTLXPLS,CC1(C)Nc2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O,geom_drugs,True,batch1,0.5722878575325012,0.0,0.0,0.757614254951477
RWCLZXWMZVFDKG-UHFFFAOYSA-N,RWCLZXWMZVFDKG,COCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.4207501709461212
RWCWERCUGVLRID-UHFFFAOYSA-N,RWCWERCUGVLRID,NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,geom_drugs,True,batch1,0.7157426476478577,0.1042777448892593,0.1562232971191406,0.4254133105278015
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SBKWCYAQAZYHBG-UHFFFAOYSA-N,SBKWCYAQAZYHBG,COc1ccc(NC(=S)NNC(=O)c2cccnc2)cc1OC,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.3177841603755951
SBQKJBGWLVSPSJ-UHFFFAOYSA-N,SBQKJBGWLVSPSJ,CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CCCC2=O,geom_drugs,True,batch1,0.5722878575325012,0.0,0.0,0.189780130982399
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SBRVHRFSLWSCHQ-UVTDQMKNSA-N,SBRVHRFSLWSCHQ,O=C1N=C(N2CCCC2)S/C1=C\c1cn[nH]c1-c1ccccc1,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.7258320450782776
SBUJZZRVSMMSRJ-UHFFFAOYSA-N,SBUJZZRVSMMSRJ,COc1ccc(CN2CCN(c3ccccc3)CC2)c(C)c1C,geom_drugs,True,batch1,1.0,0.042174432426691,0.1066731289029121,0.0
SBWKGVAFLBYPCG-LBPRGKRZSA-N,SBWKGVAFLBYPCG,CC(C)C[C@H](N)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,geom_drugs,True,batch1,0.6719930768013,0.1303656250238418,0.1548482179641723,0.5845773220062256
SBXKTIHLCIHDHX-UHFFFAOYSA-N,SBXKTIHLCIHDHX,CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1,geom_drugs,True,batch1,0.7676295638084412,0.0200427062809467,0.0473700910806655,0.9011636972427368
SCDXRVSGIAKNJZ-UHFFFAOYSA-N,SCDXRVSGIAKNJZ,Cc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,geom_drugs,True,batch1,1.0,0.0309656299650669,0.1376319527626037,0.1967293173074722
SCIKHSSCGNWPCW-UHFFFAOYSA-N,SCIKHSSCGNWPCW,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)N(C)C,geom_drugs,True,batch1,0.5244695544242859,0.0151697238907217,0.0433805398643016,0.1285372972488403
SCNLBENVNUGTGE-DEDYPNTBSA-N,SCNLBENVNUGTGE,C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.4725070893764496
SCOIWXYHKHRONI-UHFFFAOYSA-N,SCOIWXYHKHRONI,COc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0990442037582397
SCPUBMWERIKXPO-UHFFFAOYSA-N,SCPUBMWERIKXPO,CCCN1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1,geom_drugs,True,batch1,1.0,0.0211969390511512,0.1351938992738723,0.2531070113182068
SCSHQLZKMACATD-UHFFFAOYSA-N,SCSHQLZKMACATD,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3182556927204132
SCSVRNHOICUGEX-UHFFFAOYSA-N,SCSVRNHOICUGEX,O=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,1.0,0.1164748594164848,0.1185116991400718,0.7580811381340027
SCTSSAKKVILHNG-UHFFFAOYSA-N,SCTSSAKKVILHNG,Cc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12,geom_drugs,True,batch1,1.0,0.0578147768974304,0.0671909004449844,0.6237557530403137
SDKQRZPAUAAOQK-UHFFFAOYSA-N,SDKQRZPAUAAOQK,COc1ccc(NC2CS(=O)(=O)CC2NCc2ccco2)cc1,geom_drugs,True,batch1,0.9711086750030518,0.1192381903529167,0.1280409097671508,0.9459214210510254
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SDOXQIJVULDNJQ-UHFFFAOYSA-N,SDOXQIJVULDNJQ,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,geom_drugs,True,batch1,0.949233889579773,0.0213433168828487,0.0453881658613681,0.0
SDRFDCCLQHBOMS-UHFFFAOYSA-N,SDRFDCCLQHBOMS,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.382066547870636
SDWNLNMPMNGYQA-UHFFFAOYSA-N,SDWNLNMPMNGYQA,CN(C(=S)SCC(=O)N1CCC(C(N)=O)CC1)C1CCCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.8637627959251404
SDXFFWFJAXYDCS-UHFFFAOYSA-N,SDXFFWFJAXYDCS,Cc1ccccc1CSCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch1,1.0,6.598472100449726e-05,0.0414003878831863,0.0
SEMBABNNFURFAZ-UHFFFAOYSA-O,SEMBABNNFURFAZ,Cc1ccc(OCCCC[NH+]2CCc3ccccc3C2)c(C)c1,geom_drugs,True,batch1,1.0,0.029581869021058,0.1363303810358047,0.0
SEMLPCMAHIOFQO-UHFFFAOYSA-N,SEMLPCMAHIOFQO,CN(C)C1=NP(N(C)C)(N(C)C)=NC(c2ccccc2)=C1C#N,geom_drugs,True,batch1,0.7198113203048706,0.0001370226382277,0.1561750620603561,0.2486342936754226
SEQHMFBIYJGHBY-UHFFFAOYSA-N,SEQHMFBIYJGHBY,C=C(C)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.0
SEROCMLGXJQTCL-UHFFFAOYSA-N,SEROCMLGXJQTCL,COc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,geom_drugs,True,batch1,1.0,0.1040580347180366,0.1044177263975143,0.6311426162719727
SETQCOHZFWGFLD-UHFFFAOYSA-O,SETQCOHZFWGFLD,COc1ccc(C[NH2+]CCSc2nnnn2C)c(OC)c1OC,geom_drugs,True,batch1,0.4766512811183929,0.0157836582511663,0.1523228138685226,0.0
SEUBULKBJSPKHQ-UHFFFAOYSA-N,SEUBULKBJSPKHQ,O=C(NNC1=Nc2ccccc2SC1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.030314914882183
SEUFZHDJHQHDNH-UHFFFAOYSA-N,SEUFZHDJHQHDNH,COC(=O)c1ccc(NC(=S)NCCc2ccccc2C)cc1,geom_drugs,True,batch1,0.7676295638084412,0.04484723508358,0.0469012074172496,0.6263684034347534
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SEXFOLJQXDYHIX-UHFFFAOYSA-N,SEXFOLJQXDYHIX,O=S(=O)(c1ccc(NCc2ccc(F)cc2)nc1)N1CCCC1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.0
SFABKXMJNILINE-UHFFFAOYSA-N,SFABKXMJNILINE,CN(C)S(=O)(=O)N(CCN1CCOCC1)Cc1ccccc1F,geom_drugs,True,batch1,0.8017104268074036,0.0063420054502785,0.1298020184040069,0.0900868996977806
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SFISXSOEMZXFOK-UHFFFAOYSA-O,SFISXSOEMZXFOK,COc1cccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)c1,geom_drugs,True,batch1,0.9970521926879884,0.0430367439985275,0.137631207704544,0.0
SFMNUAWELJDMDE-UHFFFAOYSA-N,SFMNUAWELJDMDE,CN(C)c1ccc(C(=O)C(O)c2ccc(C(C)(C)C)cc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7607570886611938
SFNQOGDRQDZZFF-UHFFFAOYSA-N,SFNQOGDRQDZZFF,CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(OC)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.3465265929698944
SFPMCNGQOVTBMP-UHFFFAOYSA-O,SFPMCNGQOVTBMP,CC12CCC(C(=O)N(CC(O)C[NH+]3CCCCC3)C1=O)C2(C)C,geom_drugs,True,batch1,1.0,0.0123829739168286,0.1354828476905822,0.2663692533969879
SFPOZDNMRSUUFC-UHFFFAOYSA-N,SFPOZDNMRSUUFC,O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0193770825862884,0.1321159452199936,0.0
SFSHJGNPSPVNDM-UHFFFAOYSA-N,SFSHJGNPSPVNDM,COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1,geom_drugs,True,batch1,1.0,0.1232897043228149,0.1730158030986786,0.3256551325321197
SFWQETYUUJQLEE-UHFFFAOYSA-N,SFWQETYUUJQLEE,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCOC,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.0
SFYXYBQQURHMSV-UHFFFAOYSA-N,SFYXYBQQURHMSV,Cc1nc(NC(=S)NC(=O)COc2ccc(Cl)cc2)ccc1Br,geom_drugs,True,batch1,0.6752660274505615,0.0,0.0,0.0
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SGIIYAZGAFCUKR-UHFFFAOYSA-N,SGIIYAZGAFCUKR,O=C(CN1CCCCC1)Nc1cccc(Oc2ccccc2)c1,geom_drugs,True,batch1,1.0,0.0501288287341594,0.1410466879606247,0.3282988965511322
SGMSXDRMGISJNH-MHWRWJLKSA-N,SGMSXDRMGISJNH,O=c1[nH]c(=S)n(C2CCCCC2)c(O)c1/C=N/N1CCOCC1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.0
SGNXNTLTFPXHQK-UHFFFAOYSA-N,SGNXNTLTFPXHQK,O=C1C(Cc2c[nH]c3ccccc23)NC(=S)N1C1CCCCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.2559767961502075
SGPDNVUUSJJXFT-UHFFFAOYSA-N,SGPDNVUUSJJXFT,CN(C)CCCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,geom_drugs,True,batch1,0.8932783007621765,0.047691024839878,0.0598381012678146,0.4546922147274017
SGUDOLPTULDWPK-UHFFFAOYSA-N,SGUDOLPTULDWPK,Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1-c1ccccc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.9836940169334412
SHBZJENVKBMZAP-UHFFFAOYSA-N,SHBZJENVKBMZAP,CC1Cc2ccccc2N1CC(=O)NC(=O)NC1CCCCC1,geom_drugs,True,batch1,1.0,0.0002370091533521,0.0438284091651439,0.0
SHFSYRGBXUYCKE-UHFFFAOYSA-O,SHFSYRGBXUYCKE,c1ccc(-c2ccccc2OCCCC[NH+]2CCCCC2)cc1,geom_drugs,True,batch1,0.9670400023460388,0.0004255510866641,0.1171744540333747,0.0
SHJMPVGPSBTTPT-UHFFFAOYSA-N,SHJMPVGPSBTTPT,Cc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)n[nH]1,geom_drugs,True,batch1,1.0,0.1419407129287719,0.1438342928886413,0.6145541071891785
SHLFHKUQXZDDCX-UHFFFAOYSA-N,SHLFHKUQXZDDCX,CC(C)(C)CN1CCN(CCCc2ccccc2)C(CCO)C1,geom_drugs,True,batch1,1.0,0.0020326401572674,0.0741900205612182,0.0
SHROANCCKWVCHN-UHFFFAOYSA-O,SHROANCCKWVCHN,CC(C)CCC(CC[NH+]1CCOCC1)c1ccc2c(c1)OCO2,geom_drugs,True,batch1,1.0,0.0151336072012782,0.126902624964714,0.0
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SHWWLGCEVAESST-UHFFFAOYSA-N,SHWWLGCEVAESST,N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0014871953753754
SILHECPPOKQRBA-SXGWCWSVSA-N,SILHECPPOKQRBA,CC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
SILRXERXOYEGDE-UHFFFAOYSA-N,SILRXERXOYEGDE,N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1,geom_drugs,True,batch1,0.9289505481719972,0.0184190887957811,0.0474022924900054,0.213527113199234
SIMKOIOOBVQLGV-DJKKODMXSA-N,SIMKOIOOBVQLGV,CC(C)(C)c1cc(/C=N/OCC(=O)NN)cc(C(C)(C)C)c1O,geom_drugs,True,batch1,0.5722878575325012,0.0,0.0,0.2732687294483185
SIRWCSKPXZZZGI-UHFFFAOYSA-N,SIRWCSKPXZZZGI,Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.6663485765457153
SISRCJJMJBGMIL-UHFFFAOYSA-N,SISRCJJMJBGMIL,Cc1ccc(C)c(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1,geom_drugs,True,batch1,1.0,0.0551037490367889,0.1114999055862426,0.0
SIUIHTJFASAEGO-UHFFFAOYSA-N,SIUIHTJFASAEGO,O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.838788628578186
SIVXBEYJRWTZEZ-CMDGGOBGSA-N,SIVXBEYJRWTZEZ,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cccnc1,geom_drugs,True,batch1,0.5682191252708435,0.0,0.0,0.2977027893066406
SIWDEKCLTREJAU-UHFFFAOYSA-N,SIWDEKCLTREJAU,CCOC(=O)C1=C(C)Nc2nc(=S)[nH]n2C1c1ccc(Cl)cc1,geom_drugs,True,batch1,0.3209904432296753,0.0322901308536529,0.0469431690871715,0.4889679253101349
SIZRILDZWSFJEO-LICLKQGHSA-N,SIZRILDZWSFJEO,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(O)c1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.8603067994117737
SJBXKSNDHHGLFN-UHFFFAOYSA-N,SJBXKSNDHHGLFN,CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CCCO)C3,geom_drugs,True,batch1,0.8495286703109741,0.043014045804739,0.081179492175579,0.2151366770267486
SJLKEQUQOVXRQZ-UHFFFAOYSA-N,SJLKEQUQOVXRQZ,O=C(NCCN1CCOCC1)c1ccccc1-c1ccccc1,geom_drugs,True,batch1,0.8276538848876953,0.0,0.0,0.2144621908664703
SJNWHWAKVAFGNY-UHFFFAOYSA-N,SJNWHWAKVAFGNY,CCc1cccc(C)c1NC(=O)CN(C)Cc1cccc(F)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4509904384613037
SJQXTZQXFXMIQD-UHFFFAOYSA-N,SJQXTZQXFXMIQD,CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1,geom_drugs,True,batch1,0.9711086750030518,0.0011915183858945,0.1460937559604644,0.0
SLORYUOBEXZZJA-UHFFFAOYSA-N,SLORYUOBEXZZJA,CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.3137131035327911
SLQPBEQQHWJYJH-UHFFFAOYSA-N,SLQPBEQQHWJYJH,CC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C,geom_drugs,True,batch1,0.8235852122306824,0.0341377481818199,0.0452935583889484,0.503269374370575
SLVZCCAZHUWUNK-UHFFFAOYSA-N,SLVZCCAZHUWUNK,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.0804333537817001
SLYKTHAXHUHFOL-UHFFFAOYSA-O,SLYKTHAXHUHFOL,CC[NH2+]CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,geom_drugs,True,batch1,1.0,0.0625040531158447,0.1311055123805999,0.9521669149398804
SMDHCQAYESWHAE-UHFFFAOYSA-N,SMDHCQAYESWHAE,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.6464699506759644,0.0061154789291322,0.0100420424714684,0.3923289775848388
SMEHUBTZJNZVHX-UHFFFAOYSA-O,SMEHUBTZJNZVHX,CC[NH+](CC)CC#CCC(C)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,1.0,0.000140119693242,0.1341347992420196,0.0518309697508811
SMGNULSNYUMZSJ-UHFFFAOYSA-N,SMGNULSNYUMZSJ,CC(=O)c1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.9758557677268982
SMJDNOPOCBRZRH-UHFFFAOYSA-N,SMJDNOPOCBRZRH,COCCNC(=S)Nc1cc2oc3ccccc3c2cc1OC,geom_drugs,True,batch1,1.0,0.0,0.0,0.1902514398097992
SMKAVGHSLMSLLD-UHFFFAOYSA-N,SMKAVGHSLMSLLD,N/C(CC(=O)Nc1ccc(F)cc1F)=N\OC(=O)c1cccs1,geom_drugs,True,batch1,0.6938678622245789,0.0144670605659484,0.0473832637071609,0.2501259744167328
SMMXGOOMDDOINT-UHFFFAOYSA-N,SMMXGOOMDDOINT,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1,geom_drugs,True,batch1,0.9970521926879884,0.0345674641430377,0.0482831709086895,0.3847127258777618
SMNHNJFVCHCDPV-UHFFFAOYSA-N,SMNHNJFVCHCDPV,Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC(F)F)c1,geom_drugs,True,batch1,0.7716982960700989,0.0013270464260131,0.0073623680509626,0.2999092638492584
SMOBCLHAZXOKDQ-ZJUUUORDSA-N,SMOBCLHAZXOKDQ,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,geom_drugs,True,batch1,0.7238799929618835,0.0906658321619033,0.10707987844944,0.8982058167457581
SMSAPDWYIWTGMJ-UHFFFAOYSA-N,SMSAPDWYIWTGMJ,COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.6979365348815918,0.0245398767292499,0.0508541278541088,0.0
SMSPYSXTITXBLV-UHFFFAOYSA-N,SMSPYSXTITXBLV,CCc1c(C)sc(NC(=S)N2CC(C)OC(C)C2)c1C(=O)OC,geom_drugs,True,batch1,0.8276538848876953,0.0021288054995238,0.0469660386443138,0.3742502927780151
SMVBPYTVXKOVDR-UHFFFAOYSA-N,SMVBPYTVXKOVDR,CN(C)C(=O)COC(=O)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch1,0.8973469734191895,0.0232630278915166,0.047582309693098,0.0
SMXRFBSCDJHLAW-UHFFFAOYSA-N,SMXRFBSCDJHLAW,CC(C)CCN1CCN(CCCc2ccccc2)CC1CCO,geom_drugs,True,batch1,1.0,0.0021915098186582,0.1313316524028778,0.204144150018692
SNJBBJJHKPKQEZ-UHFFFAOYSA-N,SNJBBJJHKPKQEZ,CC(=O)c1cc(CN2CCN(CC=C(C)C)C(CCO)C2)cs1,geom_drugs,True,batch1,1.0,0.0462095513939857,0.1161768585443496,0.0
SNLWWZFCBNHEJV-UHFFFAOYSA-N,SNLWWZFCBNHEJV,CCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1,geom_drugs,True,batch1,1.0,0.1177136749029159,0.1267583817243576,0.8548244833946228
SNPMGCWDYLFJSY-UHFFFAOYSA-N,SNPMGCWDYLFJSY,COc1cc(C)c(NC(=S)Nc2ccc(C)c(Cl)c2)cc1OC,geom_drugs,True,batch1,1.0,0.0,0.0,0.6496440172195435
SNRTYKYWDXOOJU-UHFFFAOYSA-N,SNRTYKYWDXOOJU,COc1ccc(OC)c(NC2=NC3(CCCCC3)N=C(N)N2)c1,geom_drugs,True,batch1,0.8973469734191895,0.0362318530678749,0.0437107160687446,0.402426540851593
SNWMANMTUVGILJ-UHFFFAOYSA-N,SNWMANMTUVGILJ,COc1ccc(C)cc1NC(=S)NNC(=O)c1c(Br)cnn1C,geom_drugs,True,batch1,0.7968460321426392,0.0,0.0,0.5673534274101257
SNYDDRBDECVYDS-UHFFFAOYSA-N,SNYDDRBDECVYDS,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1,geom_drugs,True,batch1,0.9711086750030518,0.0562603808939456,0.1389204412698745,0.0
SNYQIMPYPANTIK-UHFFFAOYSA-N,SNYQIMPYPANTIK,Cc1nn(-c2ccccc2)c(N)c1C(O)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch1,0.86733478307724,0.0034220481757074,0.0110892252996563,0.5922808051109314
SOBIZCJDCBPXTI-UHFFFAOYSA-N,SOBIZCJDCBPXTI,O=C(Nc1nccs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
SONUNVYKENPMQP-UHFFFAOYSA-O,SONUNVYKENPMQP,OCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F,geom_drugs,True,batch1,0.995836079120636,0.0491183698177337,0.1246961206197738,0.4147392213344574
SPCMBHSHPURQNF-UHFFFAOYSA-N,SPCMBHSHPURQNF,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.6264017224311829
SPIOSGVWCNNJNF-UHFFFAOYSA-N,SPIOSGVWCNNJNF,COCCN(C(=S)Nc1ccccc1OC)C(C)c1cccs1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.5308185815811157
SPJWAMXRKWZOQJ-UHFFFAOYSA-N,SPJWAMXRKWZOQJ,CCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,geom_drugs,True,batch1,1.0,0.0518860444426536,0.1083169132471084,0.936859667301178
SPMYMXGPOILGAY-UHFFFAOYSA-N,SPMYMXGPOILGAY,O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,geom_drugs,True,batch1,1.0,0.0402850620448589,0.0428413823246955,0.6617497801780701
SPOPRSWACOHEJV-UHFFFAOYSA-N,SPOPRSWACOHEJV,CCN(CCO)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC,geom_drugs,True,batch1,0.7457547783851624,0.0445061326026916,0.0485380180180072,0.3320334553718567
SPPYNYZUSYMNPW-UHFFFAOYSA-N,SPPYNYZUSYMNPW,C=CCCCCCCCCC(=O)NNC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
SPTURRRAUDIHFP-UHFFFAOYSA-N,SPTURRRAUDIHFP,CCN(CC)C(=O)CSC(Nc1cccc(F)c1)=C(C#N)C#N,geom_drugs,True,batch1,0.927359104156494,0.0,0.0,0.401896983385086
SPVUOUFZMMDTEC-UHFFFAOYSA-N,SPVUOUFZMMDTEC,CCN1CCN(C(c2cccs2)C(C)NC(=O)CC(C)C)CC1,geom_drugs,True,batch1,0.9014156460762024,0.0055260807275772,0.1411494761705398,0.0
SPZRSSRGTHRRIU-UHFFFAOYSA-N,SPZRSSRGTHRRIU,CC(C)C1Nc2ccc(C(=O)NC3CCCCC3)cc2NC1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
SQCFJCNVJDMZSN-UHFFFAOYSA-N,SQCFJCNVJDMZSN,CCCCc1ccc(NC(=S)NCc2ccccc2OC)cc1,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.267932116985321
SQFKOZWUUJTNON-UHFFFAOYSA-N,SQFKOZWUUJTNON,Cc1ccccc1-c1nc(CN2CCC(C(=O)O)CC2)c(C)o1,geom_drugs,True,batch1,1.0,0.0139628620818257,0.1367352306842804,0.1602604836225509
SQJMTMUXLOOMQG-UHFFFAOYSA-N,SQJMTMUXLOOMQG,CCN1CCN(c2cc(N3CCCC3)c([N+](=O)[O-])cc2F)CC1,geom_drugs,True,batch1,1.0,0.0415559522807598,0.12287088483572,0.0
SQLIJVDXZQMILH-UHFFFAOYSA-N,SQLIJVDXZQMILH,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,1.0,0.1050758510828018,0.1364004462957382,0.7097715139389038
SQLSADGEPLUWCO-UHFFFAOYSA-N,SQLSADGEPLUWCO,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch1,0.7498234510421753,0.0,0.0,0.3948553204536438
SQLXWSHWQKJQLR-UHFFFAOYSA-N,SQLXWSHWQKJQLR,O=C1NC(c2ccccc2)=NC1(Nc1ccccn1)C(F)(F)F,geom_drugs,True,batch1,1.0,0.0487714372575283,0.0982011035084724,0.0
SQOHFXHSPPSQCC-UHFFFAOYSA-N,SQOHFXHSPPSQCC,CC(C)(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,geom_drugs,True,batch1,0.86733478307724,0.0,0.0,0.3425539135932922
SQQOKMXKQMFOGJ-UHFFFAOYSA-O,SQQOKMXKQMFOGJ,CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1[NH+]2C,geom_drugs,True,batch1,1.0,0.0797808617353439,0.1209453642368316,0.9113805294036864
SQRYMAHUJZNQJK-UHFFFAOYSA-N,SQRYMAHUJZNQJK,Cc1ccnc(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)c1,geom_drugs,True,batch1,0.7226638793945312,0.0078740343451499,0.0519139543175697,0.233473539352417
SQSSVKLQRBTFDB-UHFFFAOYSA-N,SQSSVKLQRBTFDB,Cc1cccc(C)c1NC(=O)COC(=O)CSc1nnc(N)s1,geom_drugs,True,batch1,0.4466391503810882,0.0309961009770631,0.0442878045141696,0.5090639591217041
SRBPKVWITYPHQR-KRWDZBQOSA-O,SRBPKVWITYPHQR,O=C(O)Cc1ccc(OCC[NH2+]C[C@H](O)c2ccccc2)cc1,geom_drugs,True,batch1,1.0,0.13108891248703,0.1421659141778946,0.3913837075233459
SRKQHKVEGWDELH-WUJWULDRSA-O,SRKQHKVEGWDELH,CCC(C)[C@@H](C(=O)N1CCNCC1)n1cc(CCCC[NH3+])nn1,geom_drugs,True,batch1,1.0,0.1242285221815109,0.1500237733125686,0.0
SROKXKMTKYUSNU-UHFFFAOYSA-N,SROKXKMTKYUSNU,CCCOc1ccc(C(O)(CCC)CCN2CCCCC2)cc1,geom_drugs,True,batch1,1.0,0.002505509648472,0.1255618333816528,0.0
SRVANNIPQOGQHZ-UHFFFAOYSA-N,SRVANNIPQOGQHZ,OCC1(Cc2ccccc2)CCN(CCCC2CCCC2)CC1,geom_drugs,True,batch1,1.0,0.0024403729476034,0.0908118858933448,0.0
SSCYJYNIONGSSN-UHFFFAOYSA-N,SSCYJYNIONGSSN,CCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2OC)c1C,geom_drugs,True,batch1,0.8714034557342529,0.0435263663530349,0.0458740182220935,0.0
SSMSKYKKQKMHSH-UHFFFAOYSA-N,SSMSKYKKQKMHSH,CC(=O)NC1CC2CCCC(C1)N2CC(=O)Nc1ccccc1,geom_drugs,True,batch1,1.0,0.1181805729866027,0.1190249621868133,0.0
SSNKJNREFFATIT-UHFFFAOYSA-N,SSNKJNREFFATIT,CCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1,geom_drugs,True,batch1,0.949233889579773,0.0104802120476961,0.0385789163410663,0.8688425421714783
SSNNVTDHVSNTAE-UHFFFAOYSA-N,SSNNVTDHVSNTAE,COc1ccc(CNC(=S)Nc2cc(OC)ccc2OC)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.4443108737468719
STCVIGDXIMYTMI-UHFFFAOYSA-N,STCVIGDXIMYTMI,CCOCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C,geom_drugs,True,batch1,0.8787451386451721,0.0,0.0,0.0
STJZBXJIQUEAGB-UHFFFAOYSA-N,STJZBXJIQUEAGB,COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1,geom_drugs,True,batch1,0.9751774072647096,0.0,0.0,0.3243124186992645
STRWPIQSFJTHMP-UHFFFAOYSA-O,STRWPIQSFJTHMP,O=C(NCCC[NH+]1CCOCC1)C(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch1,0.9929835200309752,0.1152392327785492,0.1220215931534767,0.7560865879058838
STTINUWGALUHJH-UHFFFAOYSA-N,STTINUWGALUHJH,CC1CCCC(C)N1CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,1.0,0.0720513314008712,0.0921647250652313,0.4795984327793121
STTWKFOLQDODCV-UHFFFAOYSA-N,STTWKFOLQDODCV,O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2,geom_drugs,True,batch1,1.0,0.0145906386896967,0.0890505164861679,0.2973750829696655
STYXEZCMERUSHX-UHFFFAOYSA-O,STYXEZCMERUSHX,c1ccc(Cc2ccc(OCCC[NH2+]C3CCCC3)cc2)cc1,geom_drugs,True,batch1,1.0,0.1298510581254959,0.1361075639724731,0.9537648558616638
SUBUTBGKVLTEOL-UHFFFAOYSA-N,SUBUTBGKVLTEOL,CC(=O)Nc1ccc2c(c1)nc(CCN1CCC(C)CC1)n2C,geom_drugs,True,batch1,1.0,0.1189887970685958,0.1190531402826309,0.8182993531227112
SUIDJXGGPPEQMO-UHFFFAOYSA-N,SUIDJXGGPPEQMO,CCCCOc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.94516521692276,0.0082023311406373,0.0530702993273735,0.2474016994237899
SUIFSOWQWSJLCK-UHFFFAOYSA-N,SUIFSOWQWSJLCK,COC(=O)C1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1,geom_drugs,True,batch1,0.8276538848876953,0.014265832491219,0.0584931299090385,0.0
SUIMUMSHEQVQDC-UHFFFAOYSA-N,SUIMUMSHEQVQDC,CSc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1,geom_drugs,True,batch1,1.0,0.0922619402408599,0.1292938292026519,0.5246788263320923
SURDFJKNHHGTKB-UHFFFAOYSA-N,SURDFJKNHHGTKB,CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C,geom_drugs,True,batch1,0.7976417541503906,0.0356155522167682,0.0445601306855678,0.7021760940551758
SUUBYIIDRLJVOF-XMHGGMMESA-N,SUUBYIIDRLJVOF,CCOc1ccc(/C=N/NC(=O)CN2CCCCCCC2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0012740151723846,0.0757715851068496,0.0
SUUKDEZBHAPZQV-CXUHLZMHSA-N,SUUKDEZBHAPZQV,Cc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,geom_drugs,True,batch1,0.4466391503810882,0.0341737084090709,0.0625542029738426,0.6433894634246826
SVAPXOHWMORBFJ-UHFFFAOYSA-N,SVAPXOHWMORBFJ,CC1=C(Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2C1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
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VAJBWFNCXKTBTP-UHFFFAOYSA-N,VAJBWFNCXKTBTP,CN(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1,geom_drugs,True,batch1,0.7461751699447632,0.0051751262508332,0.0106296855956316,0.5303901433944702
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VBTADEDPMGWGJG-UHFFFAOYSA-N,VBTADEDPMGWGJG,OCCC1CN(Cc2ccon2)CCN1CCc1ccccc1,geom_drugs,True,batch1,1.0,0.1026570349931716,0.1032907739281654,0.5184263586997986
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VCXQPXLAECQIKZ-UHFFFAOYSA-N,VCXQPXLAECQIKZ,Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,0.7238799929618835,0.0,0.0,0.0145558398216962
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VCYTYUCPTMZZIG-UHFFFAOYSA-N,VCYTYUCPTMZZIG,COC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(Cl)cc21,geom_drugs,True,batch1,0.6079601049423218,0.01013910677284,0.022610543295741,0.6805424094200134
VCYWCPQVFKSMRU-UHFFFAOYSA-N,VCYWCPQVFKSMRU,CCCCN(CCCC)c1cc(C)nc(-c2ccccc2O)n1,geom_drugs,True,batch1,0.7198113203048706,0.0333539806306362,0.0827982127666473,0.0
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VEBVHYFEFYJGPE-UHFFFAOYSA-N,VEBVHYFEFYJGPE,CCc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5625672936439514
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VFQQMNPIPMXSQY-RQZCQDPDSA-N,VFQQMNPIPMXSQY,Cc1cccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.5760583281517029
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VFUGYWPDNSHFOM-UHFFFAOYSA-N,VFUGYWPDNSHFOM,CCC(=O)Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5498811602592468
VFUMVDUKNDWFDI-UHFFFAOYSA-O,VFUMVDUKNDWFDI,C[NH+]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1,geom_drugs,True,batch1,0.9711086750030518,0.1567921489477157,0.157487079501152,0.4375791251659393
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VGBGUYAOJQSICM-UHFFFAOYSA-N,VGBGUYAOJQSICM,O=C(CN1CCOCC1)Nc1ncc(Cc2cccc(Cl)c2)s1,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.3806239664554596
VGCWTQGUDWVHSB-UHFFFAOYSA-N,VGCWTQGUDWVHSB,O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.7317213416099548
VGIHVCVUVDWHOW-UHFFFAOYSA-N,VGIHVCVUVDWHOW,Cc1ccc(NC2CCCN(C(=O)CCC3(C)CC3)C2)cc1C,geom_drugs,True,batch1,1.0,0.0,0.0,0.5202698707580566
VGNKGJRYGPZQAE-UHFFFAOYSA-N,VGNKGJRYGPZQAE,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1C,geom_drugs,True,batch1,0.9670400023460388,0.0,0.0,0.0
VGSBOMKSYLFNPP-UHFFFAOYSA-N,VGSBOMKSYLFNPP,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc2ccccc12,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.0
VGTHCLKUKSPMSF-UHFFFAOYSA-N,VGTHCLKUKSPMSF,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
VGWHDAOBNXCTOT-UHFFFAOYSA-N,VGWHDAOBNXCTOT,CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,geom_drugs,True,batch1,1.0,0.0498620606958866,0.0807766914367675,0.3778732120990753
VGXQLRPRTMNFJL-FQEVSTJZSA-N,VGXQLRPRTMNFJL,c1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,geom_drugs,True,batch1,0.9232904314994812,0.0429970249533653,0.0736919865012168,0.4851552248001098
VGZDXCDITVWVSG-SDNWHVSQSA-N,VGZDXCDITVWVSG,C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2cc(C)ccc12,geom_drugs,True,batch1,0.94516521692276,0.0438239388167858,0.0442872904241085,0.4305317401885986
VGZHIPLHFZHZKQ-VOTSOKGWSA-N,VGZHIPLHFZHZKQ,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cnccn1,geom_drugs,True,batch1,0.59416264295578,0.0,0.0,0.0
VHLPXENJGUMFEO-UHFFFAOYSA-N,VHLPXENJGUMFEO,CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,geom_drugs,True,batch1,1.0,0.0,0.0,0.9582846164703368
VHQSXJGNWFQFIS-UHFFFAOYSA-N,VHQSXJGNWFQFIS,O=C(CCn1c(=O)sc2ccccc21)NCCN1CCOCC1,geom_drugs,True,batch1,1.0,0.0429402217268943,0.0860471203923225,0.2014420628547668
VHTGDWPHWBLKIS-UHFFFAOYSA-N,VHTGDWPHWBLKIS,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)c(C)c1,geom_drugs,True,batch1,1.0,0.0018422597786411,0.1281348615884781,0.0278372447937726
VHTNZIIBDZALGY-UHFFFAOYSA-N,VHTNZIIBDZALGY,CC(=O)c1ccc(NC(=S)NC(C)c2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3532738089561462
VHYCDWMUTMEGQY-QGZVFWFLSA-N,VHYCDWMUTMEGQY,CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1,geom_drugs,True,batch1,0.9970521926879884,0.0426782928407192,0.1237074881792068,0.2298325896263122
VHYCDWMUTMEGQY-UHFFFAOYSA-O,VHYCDWMUTMEGQY,CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1,geom_drugs,True,batch1,1.0,0.038018848747015,0.1235256940126419,0.3411566317081451
VIBXULIECXHSSF-UHFFFAOYSA-N,VIBXULIECXHSSF,O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,geom_drugs,True,batch1,0.7461751699447632,0.0052495277486741,0.0109113864600658,0.0
VKRFGMOQABWLTQ-UHFFFAOYSA-N,VKRFGMOQABWLTQ,CC1CCc2nn(CC(=O)NCCCN3CCOCC3)cc2C1,geom_drugs,True,batch1,1.0,0.1203877702355384,0.1286830157041549,0.9694156646728516
VKSFAFPCPKCRHR-UHFFFAOYSA-N,VKSFAFPCPKCRHR,Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c1,geom_drugs,True,batch1,0.7716982960700989,5.408702463682857e-07,0.0134916342794895,0.0
VKVHRFIOMCSXQG-UHFFFAOYSA-N,VKVHRFIOMCSXQG,CCN(CC)S(=O)(=O)c1ccc(NCCc2ccccn2)nc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5823407769203186
VKWUBLVZBOKIQT-UHFFFAOYSA-N,VKWUBLVZBOKIQT,CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,geom_drugs,True,batch1,1.0,0.0892503187060356,0.0948189795017242,0.596622109413147
VKXNABHNRDYYCK-UHFFFAOYSA-N,VKXNABHNRDYYCK,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch1,0.4206956624984741,0.0061725308187305,0.0298233479261398,0.3524543642997741
VKZGOAJFKGUUAQ-UHFFFAOYSA-N,VKZGOAJFKGUUAQ,COc1ccccc1NC(C)C(=O)Nc1ccc(C(C)=O)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
VKZUXKFTDPLPAS-UHFFFAOYSA-N,VKZUXKFTDPLPAS,CCC(C)c1ccccc1OCCCN(C)Cc1ccccc1,geom_drugs,True,batch1,1.0,0.0561098083853721,0.1472938358783722,0.0
VLEXSUFTPPVMOX-UHFFFAOYSA-N,VLEXSUFTPPVMOX,CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCCC1,geom_drugs,True,batch1,0.8714034557342529,0.0032232436351478,0.1123180091381073,0.077314868569374
VLJKAQPMZUVCPF-UHFFFAOYSA-N,VLJKAQPMZUVCPF,CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1,geom_drugs,True,batch1,0.8714034557342529,0.0185422636568546,0.0476025938987731,0.0
VLOABKCKANAPIL-UHFFFAOYSA-N,VLOABKCKANAPIL,CC1(C)CNC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.7022630572319031
VLOLQFWLZQREGH-SRZZPIQSSA-N,VLOLQFWLZQREGH,C/C(=N\NC(=S)NC1CCCCC1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,0.9455856084823608,0.0048448950983583,0.0098049128428101,0.0
VLQUROIGJHGFHJ-UHFFFAOYSA-N,VLQUROIGJHGFHJ,CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2,geom_drugs,True,batch1,0.7976417541503906,0.0,0.0,0.0156785082072019
VLXKKLBPHRIIRN-UHFFFAOYSA-N,VLXKKLBPHRIIRN,O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1,geom_drugs,True,batch1,1.0,0.137979194521904,0.1399656683206558,0.3047360181808471
VLXRSURXOJXMSQ-UHFFFAOYSA-N,VLXRSURXOJXMSQ,O=C(CF)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,0.6201061010360718,0.0,0.0,0.5313762426376343
VMGPKFZLECKZKS-UHFFFAOYSA-N,VMGPKFZLECKZKS,CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccc3c(c1)OCO3)C2,geom_drugs,True,batch1,1.0,0.0,0.0,0.7869881987571716
VMILMBVKUUHGQE-UHFFFAOYSA-N,VMILMBVKUUHGQE,Cc1cc(C)c(NC(=S)NCCCSC2CCCCC2)c(C)c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
VMLGUIRJVNAVEN-UHFFFAOYSA-N,VMLGUIRJVNAVEN,COc1ccc2[nH]c(C)c(C(=O)CN3CC(C)OC(C)C3)c2c1,geom_drugs,True,batch1,1.0,0.0,0.0,0.5608706474304199
VMOCLEWAYVQFIP-UHFFFAOYSA-N,VMOCLEWAYVQFIP,Nn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccc1F,geom_drugs,True,batch1,0.7445386648178101,0.0,0.0,0.0
VMWKJPSTEGLDAW-RVDMUPIBSA-N,VMWKJPSTEGLDAW,CC/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.3323532044887543
VNASBOLHKIJHSV-UHFFFAOYSA-N,VNASBOLHKIJHSV,OCCC1CN(CC2CCCCC2)CCN1CC1CCCCC1,geom_drugs,True,batch1,1.0,0.035940945148468,0.0748001560568809,0.4446080029010772
VNHXWLBWLGSEEM-UHFFFAOYSA-N,VNHXWLBWLGSEEM,CN1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1,geom_drugs,True,batch1,1.0,0.0308246854692697,0.0628849565982818,0.0
VNIFGWKSPUGNSS-UHFFFAOYSA-N,VNIFGWKSPUGNSS,CCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC,geom_drugs,True,batch1,0.7716982960700989,8.412754141318146e-06,0.0440927259624004,0.0
VNIJAFIUIFNBPP-UHFFFAOYSA-N,VNIJAFIUIFNBPP,CCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O,geom_drugs,True,batch1,1.0,0.0,0.0,0.6118472218513489
VNLJKDIKAVYCCM-UHFFFAOYSA-N,VNLJKDIKAVYCCM,O=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1,geom_drugs,True,batch1,1.0,0.0950200036168098,0.1140399724245071,0.7635764479637146
VNNYASBHZWEYAF-UHFFFAOYSA-N,VNNYASBHZWEYAF,Fc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,1.0,0.1217299401760101,0.1417611688375473,0.4860211908817291
VNPXLRLOYWTKEC-UHFFFAOYSA-N,VNPXLRLOYWTKEC,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,geom_drugs,True,batch1,0.7935730814933777,0.0,0.0,0.2867889106273651
VNRSRVXFGIQMBW-UHFFFAOYSA-N,VNRSRVXFGIQMBW,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1,geom_drugs,True,batch1,0.953302562236786,0.0468504093587398,0.0951759591698646,0.0
VOHPEEXBMNNPHG-YPKPFQOOSA-N,VOHPEEXBMNNPHG,COc1ccccc1Oc1ccc(N/C=C2/CCCC2=O)cc1,geom_drugs,True,batch1,1.0,0.0549158379435539,0.1549991518259048,0.0605006068944931
VOOHISAXFJDCGE-UHFFFAOYSA-N,VOOHISAXFJDCGE,CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,geom_drugs,True,batch1,0.927359104156494,0.0254111159592866,0.0445151701569557,0.4181660711765289
VOOQHYHDUANLDB-YBFXNURJSA-N,VOOQHYHDUANLDB,O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCCO2,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.5380083918571472
VOPFQJOEZVZZEQ-UHFFFAOYSA-N,VOPFQJOEZVZZEQ,CN1CCN(CCP(=O)(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.0685178264975547,0.137371689081192,0.954436421394348
VORHNHLKAWILNF-UHFFFAOYSA-N,VORHNHLKAWILNF,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,geom_drugs,True,batch1,0.8495286703109741,0.0,0.0,0.1323736310005188
VOSQYSATOBJONB-UHFFFAOYSA-O,VOSQYSATOBJONB,C[NH+](C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,geom_drugs,True,batch1,0.94516521692276,0.0231828149408102,0.133654698729515,0.5480579733848572
VOUGKYHXXDFZTI-UHFFFAOYSA-N,VOUGKYHXXDFZTI,COc1ccc(NC(=O)Cn2nnc(C(N)=O)c2N)c(OC)c1,geom_drugs,True,batch1,0.4944573938846588,0.0,0.0,0.671336829662323
VOWTUAYDLFXMMP-UHFFFAOYSA-N,VOWTUAYDLFXMMP,OC1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
VOWZRFDMRWYYRB-GZTJUZNOSA-N,VOWZRFDMRWYYRB,CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,geom_drugs,True,batch1,0.8195165395736694,0.0,0.0,0.0744957029819488
VOYXYUJYDYOQBG-UHFFFAOYSA-N,VOYXYUJYDYOQBG,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1,geom_drugs,True,batch1,0.6938678622245789,0.0068289977498352,0.0468188412487506,0.3139709234237671
VPALIYCANQSSAY-UHFFFAOYSA-N,VPALIYCANQSSAY,N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.6818968653678894
VPBFGUWKZZRKKM-UHFFFAOYSA-N,VPBFGUWKZZRKKM,CCN(CC)CC#CCC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,1.0,0.1187021061778068,0.1192773506045341,0.0
VPPGTIUILABMHG-UHFFFAOYSA-N,VPPGTIUILABMHG,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
VPXUECXGOGSHFO-UHFFFAOYSA-N,VPXUECXGOGSHFO,NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc32)cc1,geom_drugs,True,batch1,0.7457547783851624,0.0,0.0,0.4236026108264923
VPYUBIJVCMHBKG-UHFFFAOYSA-N,VPYUBIJVCMHBKG,COc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1,geom_drugs,True,batch1,0.3469339311122894,0.0,0.0,0.6009955406188965
VPZBALNYMBHWST-UHFFFAOYSA-N,VPZBALNYMBHWST,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccccc1Cl,geom_drugs,True,batch1,0.424764335155487,0.047029323875904,0.0476379431784153,0.4231848120689392
VPZSLFFCHYIEJM-UHFFFAOYSA-N,VPZSLFFCHYIEJM,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch1,0.94516521692276,0.0,0.0,0.3002785742282867
VQAUGWXTLQRRLH-XYOKQWHBSA-N,VQAUGWXTLQRRLH,Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccncc1)S(=O)(=O)N2C,geom_drugs,True,batch1,0.6460495591163635,0.0,0.0,0.2318216562271118
VQHBALORONOWBA-UHFFFAOYSA-N,VQHBALORONOWBA,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)CC1CCCCC1,geom_drugs,True,batch1,0.7457547783851624,0.0003420957364141,0.0430172160267829,0.0
VQKSCYBKUIDZEI-STQMWFEESA-N,VQKSCYBKUIDZEI,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,geom_drugs,True,batch1,1.0,0.1139239743351936,0.1194410771131515,0.4496994018554687
VQVHAOKELGEGIS-UHFFFAOYSA-N,VQVHAOKELGEGIS,O=C(CSCc1ccccc1)NNc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
VQYGYMGZYBFTEE-UHFFFAOYSA-N,VQYGYMGZYBFTEE,CCCCN(CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3,geom_drugs,True,batch1,0.9192217588424684,0.0811788886785507,0.0811797976493835,0.5383801460266113
VRBRKGZQLMGDOZ-UHFFFAOYSA-N,VRBRKGZQLMGDOZ,CC(=O)N(CCCc1ccc(C(C)(C)C)cc1)CCCN(C)C,geom_drugs,True,batch1,1.0,0.0124732526019215,0.1347144544124603,0.0
VRKNWKRESIFWQU-UHFFFAOYSA-N,VRKNWKRESIFWQU,CC(C)CC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.3689109683036804
VRMIYCFHQWEJDG-UHFFFAOYSA-O,VRMIYCFHQWEJDG,CCOCCCNC(=O)CN1CC[NH+](c2ccc(F)cc2)CC1,geom_drugs,True,batch1,1.0,0.0907825902104377,0.0933237820863723,0.7112509608268738
VRNODAXMPFTZAW-UHFFFAOYSA-O,VRNODAXMPFTZAW,CN(C)S(=O)(=O)c1cccc(NC(=O)C[NH2+]C2CCCCC2)c1,geom_drugs,True,batch1,0.8495286703109741,0.0043598427437245,0.1021560505032539,0.3267873525619507
VRPPJNKZUOOPKT-UHFFFAOYSA-N,VRPPJNKZUOOPKT,O=C(CN1CCc2ccccc21)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch1,0.9970521926879884,0.0,0.0,0.0
VRQVVMDWGGWHTJ-CQSZACIVSA-N,VRQVVMDWGGWHTJ,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,geom_drugs,True,batch1,0.8454599976539612,0.00337710021995,0.0868383646011352,0.146998181939125
VRQYVIRCOYTWOQ-UHFFFAOYSA-N,VRQYVIRCOYTWOQ,O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7278329730033875
VRTYBUKZFXGVPR-UHFFFAOYSA-N,VRTYBUKZFXGVPR,CCCCn1c(O)c(C=NCCN2CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch1,0.9232904314994812,0.0716000944375991,0.0809884443879127,0.5379241108894348
VRXQPMQGSLAAMW-UHFFFAOYSA-N,VRXQPMQGSLAAMW,Cc1ccccc1N1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O,geom_drugs,True,batch1,1.0,0.123920701444149,0.1242532432079315,0.3597317636013031
VSFPNYLLNLGKIB-FYWRMAATSA-N,VSFPNYLLNLGKIB,C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1,geom_drugs,True,batch1,0.8932783007621765,0.0,0.0,0.0511549077928066
VSLKFMVROPFSLL-UHFFFAOYSA-N,VSLKFMVROPFSLL,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,geom_drugs,True,batch1,0.7716982960700989,0.0009782694978639,0.0541124939918518,0.0329276323318481
VSOAUHZDUJKYCM-UHFFFAOYSA-N,VSOAUHZDUJKYCM,NNC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,geom_drugs,True,batch1,0.7490277290344238,0.0007444530492648,0.0430426783859729,0.0
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ZVLNEMNGGANIME-UHFFFAOYSA-N,ZVLNEMNGGANIME,CC(=O)N1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.7112339735031128
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ZWNDWWBNOIJCHX-UHFFFAOYSA-N,ZWNDWWBNOIJCHX,Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)cc(C)c1Cl,geom_drugs,True,batch1,1.0,0.0416152030229568,0.0433470048010349,0.6384793519973755
ZWOHYNSZEMAGMA-UHFFFAOYSA-N,ZWOHYNSZEMAGMA,Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1,geom_drugs,True,batch1,0.8932783007621765,0.0234873779118061,0.0482856258749961,0.0
ZWQFPOZFWKRNRG-UHFFFAOYSA-N,ZWQFPOZFWKRNRG,O=C(c1ccccc1F)N1CCN(CC2CC3C=CC2C3)CC1,geom_drugs,True,batch1,1.0,0.0829705148935318,0.1171957701444625,0.4561677575111389
ZWQKNNFOAUQNLS-CXQJBGSLSA-N,ZWQKNNFOAUQNLS,COC(=O)C(C)NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O,geom_drugs,True,batch1,0.8754721879959106,0.0187819842249155,0.0437944717705249,0.0800402835011482
ZWSKQYINLNUCMK-UHFFFAOYSA-O,ZWSKQYINLNUCMK,COC(=O)C[NH+]1C(C)=Nc2ccc(Br)cc2C1c1ccccc1,geom_drugs,True,batch1,0.7230842709541321,0.0271647311747074,0.0885447636246681,0.482258677482605
ZWTHQBQIPIHPBH-USZBIXTISA-N,ZWTHQBQIPIHPBH,COc1ccc(N2CCN(C(=N)/C(C(C)=O)=C(\C)O)CC2)cc1,geom_drugs,True,batch1,1.0,0.1029949113726615,0.1639350205659866,0.5351777076721191
ZXDSEZJOSMBMRL-UHFFFAOYSA-N,ZXDSEZJOSMBMRL,COc1ccc(CCNC2CCC(c3ccccc3)CC2)cc1,geom_drugs,True,batch1,1.0,0.1069773808121681,0.1136939004063606,0.5670371651649475
ZXHHVALBTTZKNZ-UHFFFAOYSA-N,ZXHHVALBTTZKNZ,COc1ccc(Cl)cc1NC(=O)C(C)N1CCc2ccccc21,geom_drugs,True,batch1,1.0,0.0,0.0,0.4296377003192901
ZXKRJNLHDKMEPP-UHFFFAOYSA-N,ZXKRJNLHDKMEPP,CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N,geom_drugs,True,batch1,1.0,0.0127024967223405,0.1326614916324615,0.202355295419693
ZXNOJWIAFYDARW-UHFFFAOYSA-N,ZXNOJWIAFYDARW,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Br)cc1,geom_drugs,True,batch1,0.6979365348815918,0.0490506179630756,0.1309423148632049,0.0
ZXUSSXFJJZCVCW-UHFFFAOYSA-N,ZXUSSXFJJZCVCW,CC(C)CN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,geom_drugs,True,batch1,0.9711086750030518,0.0214441753923892,0.1250054538249969,0.1800170093774795
ZYEPZINLLPPBMI-UHFFFAOYSA-N,ZYEPZINLLPPBMI,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,geom_drugs,True,batch1,0.9192217588424684,0.0,0.0,0.2718068659305572
ZYFHWOKVVJYXCI-UHFFFAOYSA-N,ZYFHWOKVVJYXCI,Cc1ccc(CNC(=O)C2CCCN(c3cnccn3)C2)cc1,geom_drugs,True,batch1,0.8973469734191895,0.0,0.0,0.1487819701433181
ZYMGZPLQRLNOFM-UHFFFAOYSA-N,ZYMGZPLQRLNOFM,Cc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1,geom_drugs,True,batch1,1.0,0.0148421106860041,0.0875277742743492,0.3098480105400085
ZYNJOJVYVUUIJR-UHFFFAOYSA-N,ZYNJOJVYVUUIJR,Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch1,0.8235852122306824,0.0,0.0,0.0
ZZAZHFYLWKJNNT-UHFFFAOYSA-O,ZZAZHFYLWKJNNT,CC(C)(C)CC(C)(C)[NH2+]CC(O)COc1c(F)cc(Br)cc1F,geom_drugs,True,batch1,1.0,0.0225808471441268,0.1161911189556121,0.0
ZZBWAPSFQQHTNP-UHFFFAOYSA-N,ZZBWAPSFQQHTNP,O=C(NCCNC1CCC(c2ccccc2)CC1)c1cccs1,geom_drugs,True,batch1,1.0,0.0098885837942361,0.1103177294135093,0.0
ZZGLBAAOIFKIJV-UHFFFAOYSA-N,ZZGLBAAOIFKIJV,CN(C)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)nc(N(C)C)n1,geom_drugs,True,batch1,0.7676295638084412,0.0,0.0,0.0
ZZILDAUKNFCVGJ-UHFFFAOYSA-N,ZZILDAUKNFCVGJ,O=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCOCC1,geom_drugs,True,batch1,1.0,0.0,0.0,0.0
ZZKXJRVEIPMZLG-UHFFFAOYSA-O,ZZKXJRVEIPMZLG,Cc1ccccc1C[NH+]1CCN(C(=O)Cc2ccccc2)CC1,geom_drugs,True,batch1,1.0,0.1259151995182037,0.1262203454971313,0.6562553644180298
ZZLVWVGNQGLPLU-UHFFFAOYSA-N,ZZLVWVGNQGLPLU,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2,geom_drugs,True,batch1,1.0,0.0460031777620315,0.1143926456570625,0.0
ZZMGAPJJSLUDBS-UHFFFAOYSA-N,ZZMGAPJJSLUDBS,CCc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)c1,geom_drugs,True,batch1,0.9232904314994812,0.0,0.0,0.3207782804965973
ZZOAKLGZDQDARL-UHFFFAOYSA-N,ZZOAKLGZDQDARL,Cc1ccc(C)c(NC(=O)C2CCCN(c3cnccn3)C2)c1,geom_drugs,True,batch1,0.9711086750030518,0.0,0.0,0.4250339567661285
ZZPQREZTAFKUBA-UHFFFAOYSA-N,ZZPQREZTAFKUBA,CC1(C)CC(O)CC(C)(C)N1CC(O)COCc1ccccc1,geom_drugs,True,batch1,1.0,0.015257847495377,0.0854831486940383,0.3442656397819519
ZZRDINJRCNXHIQ-ZHACJKMWSA-N,ZZRDINJRCNXHIQ,O=C(/C=C/c1ccccc1)NNC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,0.7716982960700989,0.0,0.0,0.2040756493806839
ZZUHCKPTKSKMET-UHFFFAOYSA-N,ZZUHCKPTKSKMET,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(Br)cc1,geom_drugs,True,batch1,1.0,0.0,0.0,0.9232596755027772
ZZUQNIQGUAJCHE-UHFFFAOYSA-N,ZZUQNIQGUAJCHE,COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1ccco1,geom_drugs,True,batch1,1.0,0.0,0.0,0.464279294013977
ZZVOSYKNKUABTR-UHFFFAOYSA-N,ZZVOSYKNKUABTR,COCCOc1cc(Nc2nnc(C(F)(F)F)s2)c(Cl)cc1Cl,geom_drugs,True,batch1,0.7818474769592285,0.010551462881267,0.012044133618474,0.5885290503501892
ZZVUMPFJBBQVDQ-UHFFFAOYSA-N,ZZVUMPFJBBQVDQ,CC(C)COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,geom_drugs,True,batch1,1.0,0.0,0.0,0.8445469737052917
ASMXXROZKSBQIH-VITNCHFBSA-N,Aclidinium,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,labeled,True,batch0,1.0,0.0393749885261058,0.0488258004188537,0.3917914927005768
BDNMABJZSXTKAQ-VCPDFFEISA-N,Bornaprine,CCN(CC)CCCOC(=O)C1(c2ccccc2)C[C@@H]2CC[C@H]1C2,labeled,True,batch0,1.0,0.029329651966691,0.0798052549362182,0.0
BZNXZJAUEMJQJB-QSCMNUSVSA-N,Deoxy-2-fluoro-beta-D-cellotrioside,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,labeled,True,batch0,1.0,0.0,0.0,0.0863110721111297
DCCSDBARQIPTGU-HSZRJFAPSA-N,Fesoterodine,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,labeled,True,batch0,0.8973469734191895,0.0218915753066539,0.0683920830488205,0.4583382606506347
DTXXSJZBSTYZKE-ZDQKKZTESA-N,Maxacalcitol,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,labeled,True,batch0,1.0,0.0,0.0,0.92480731010437
FBOUYBDGKBSUES-VXKWHMMOSA-N,Solifenacin,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,labeled,True,batch0,1.0,0.0370486825704574,0.0890427380800247,0.0
FELGMEQIXOGIFQ-UHFFFAOYSA-N,Ondansetron,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,labeled,True,batch0,1.0,0.1715317517518997,0.1808173656463623,0.7894150018692017
FVTWTVQXNAJTQP-UHFFFAOYSA-N,Umeclidinium,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,labeled,True,batch0,1.0,0.0,0.0,0.4880853593349457
FYDWDCIFZSGNBU-UHFFFAOYSA-N,Revefenacin,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,labeled,True,batch0,1.0,0.0772323980927467,0.0925798714160919,0.7766055464744568
GFRUPHOKLBPHTQ-UHFFFAOYSA-N,Oxyphenonium,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,labeled,True,batch0,1.0,0.0215065702795982,0.0493693277239799,0.0
GKNPSSNBBWDAGH-UHFFFAOYSA-N,Mepenzolate,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,labeled,True,batch0,1.0,0.0342084690928459,0.0397048108279705,0.3699903190135956
GNNDEPIMDAZHRQ-UHFFFAOYSA-N,Altiratinib,O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1,labeled,True,batch0,1.0,0.0,0.0,0.4201291501522064
GPKJTRJOBQGKQK-UHFFFAOYSA-N,Quinacrine,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,labeled,True,batch0,0.8195165395736694,0.0026190225034952,0.1385502219200134,0.0
HGMITUYOCPPQLE-UHFFFAOYSA-N,3-Quinuclidinyl benzilate (QNB),O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1,labeled,True,batch0,0.8932783007621765,0.0163663830608129,0.085349291563034,0.4545643627643585
HOOSGZJRQIVJSZ-UHFFFAOYSA-N,Clidinium,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,labeled,True,batch0,1.0,0.0123621951788663,0.0425386317074298,0.2361654937267303
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JSWZEAMFRNKZNL-UHFFFAOYSA-N,Alosetron,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,labeled,True,batch0,0.8973469734191895,0.0,0.0,0.294964849948883
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KOHIRBRYDXPAMZ-UHFFFAOYSA-N,Nebivolol,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,labeled,True,batch0,1.0,0.0225839596241712,0.116554208099842,0.0
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MDFWXZBEVCOVIO-UHFFFAOYSA-N,Bornylamine,CC1(C)C2CCC1(C)C(N)C2,labeled,True,batch0,1.0,0.0388605743646621,0.145733892917633,0.0579266138374805
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OEXHQOGQTVQTAT-BZQJJPTISA-N,Ipratropium,CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,labeled,True,batch0,1.0,0.0420567393302917,0.0432687997817993,0.316055953502655
OJSLUXYIIKQTPB-KGLIPLIRSA-N,"Phenyltropane (WIN 35,428)",CN1[C@@H]2CCC[C@@]1(c1ccccc1)CC2,labeled,True,batch0,1.0,0.0478142909705638,0.1034427881240844,0.0
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RBSGUQYXRDKPAE-QFIPXVFZSA-N,LY-377604,CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12,labeled,True,batch0,1.0,0.0017587348120287,0.1200619786977768,0.1885518133640289
RKPSOUZGYPZAHW-UHFFFAOYSA-N,Adapromine,CCC(N)C12CC3CC(CC(C3)C1)C2,labeled,True,batch0,1.0,0.1258354485034942,0.1328550428152084,0.4907048940658569
SIIICDNNMDMWCI-YJNKXOJESA-N,RTI-55 (Iometopane),COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C,labeled,True,batch0,1.0,0.028393106535077,0.0682700797915458,0.0
SKYSRIRYMSLOIN-UHFFFAOYSA-N,Cyclopentolate,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,labeled,True,batch0,0.9192217588424684,0.0435727089643478,0.0877493843436241,0.6591994166374207
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AACMKKWADJBYOE-UHFFFAOYSA-N,AACMKKWADJBYOE,c1ccc2oc(-c3ccn[nH]3)cc2c1,geom_drugs,True,batch0,0.8932783007621765,0.0,0.0,0.9605669975280762
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ADICYZCHPFSRFC-VAWYXSNFSA-N,ADICYZCHPFSRFC,O/N=C1\CCCCc2ccccc21,geom_drugs,True,batch0,1.0,0.0362664051353931,0.1844477653503418,0.138534590601921
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AJBLNDZWBXQAKI-CSKARUKUSA-N,AJBLNDZWBXQAKI,O=S1CC/C(=N\O)c2ccccc21,geom_drugs,True,batch0,0.3469339311122894,0.0257682334631681,0.1098007708787918,0.9356153607368468
AMAMIEIWDWLEKT-UHFFFAOYSA-N,AMAMIEIWDWLEKT,Cc1cc(=O)[nH]c2cc(Cl)ccc12,geom_drugs,True,batch0,0.7554835677146912,0.0,0.0,0.6782404184341431
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APYQRKDHRDGCBK-UHFFFAOYSA-N,APYQRKDHRDGCBK,Cc1ccc(C)c2c1[nH]c1ccccc12,geom_drugs,True,batch0,0.7676295638084412,0.0,0.0,0.2419794648885727
ARWZOMADXPOLDP-AHELAYONSA-O,ARWZOMADXPOLDP,[NH3+]C[C@@]12CCCC1C1CCC2C1,geom_drugs,True,batch0,1.0,0.1356728971004486,0.1414698660373687,0.5470268726348877
ASGFYNKHTHMWKV-UHFFFAOYSA-N,ASGFYNKHTHMWKV,O=C1Nc2c(Br)cc(Br)c3cccc1c23,geom_drugs,True,batch0,0.3209904432296753,0.0,0.0,0.7196219563484192
AXROZUURLKMNJQ-UHFFFAOYSA-N,AXROZUURLKMNJQ,Cc1ccc2c(ccc(=S)n2C)c1,geom_drugs,True,batch0,1.0,0.0,0.0,0.6331398487091064
BLOJMWLHCBDQHM-UHFFFAOYSA-N,BLOJMWLHCBDQHM,OC1CSc2nc3ccccc3n2C1,geom_drugs,True,batch0,0.7716982960700989,0.1090651825070381,0.1172951087355613,0.6781871914863586
BNJARXOEVLYKDN-UHFFFAOYSA-N,BNJARXOEVLYKDN,NC(=S)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch0,0.3209904432296753,0.0,0.0,0.98691725730896
BUJSJOGOWFOHMS-UHFFFAOYSA-N,BUJSJOGOWFOHMS,CN1CN(C)c2cccc3cccc1c23,geom_drugs,True,batch0,0.3988208770751953,0.0,0.0,0.0075596743263304
BXYPGICASMVMLQ-UHFFFAOYSA-N,BXYPGICASMVMLQ,S=c1[nH]c2ccc3ccccc3c2[nH]1,geom_drugs,True,batch0,0.9670400023460388,0.0,0.0,0.3727086782455444
CFRFHWQYWJMEJN-UHFFFAOYSA-N,CFRFHWQYWJMEJN,Nc1ccc2c(c1)Cc1ccccc1-2,geom_drugs,True,batch0,1.0,0.0,0.0,0.4061116278171539
CIMLWLBBMAKGIU-UHFFFAOYSA-O,CIMLWLBBMAKGIU,CCN1CCC2(CC[NH2+]C2)C1,geom_drugs,True,batch0,1.0,0.1412409991025924,0.1556503772735595,0.0768179967999458
CNUIUCCFNNKAKQ-UHFFFAOYSA-N,CNUIUCCFNNKAKQ,O=C1c2ccccc2NC2CCCCC12,geom_drugs,True,batch0,1.0,0.0,0.0,0.0
CRNNFEKVPRFZKJ-UHFFFAOYSA-N,CRNNFEKVPRFZKJ,ON=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch0,0.6938678622245789,0.0101142432540655,0.1831919699907302,0.5233195424079895
CSYLYUAMXUGIFE-UHFFFAOYSA-N,CSYLYUAMXUGIFE,Cn1c(=S)n(C)c2ccccc21,geom_drugs,True,batch0,0.5463443398475647,0.0,0.0,0.6523899435997009
CTQMJYWDVABFRZ-UHFFFAOYSA-N,CTQMJYWDVABFRZ,Oc1ccc(Cl)c2cccnc12,geom_drugs,True,batch0,0.520400881767273,0.0,0.0,0.3497923016548157
DBTMWGYRMRRCRG-UHFFFAOYSA-N,DBTMWGYRMRRCRG,CC(=O)n1cc(CO)c2ccccc21,geom_drugs,True,batch0,0.5463443398475647,0.0,0.0,0.1667693555355072
DDPQKZFRVMYIQG-UHFFFAOYSA-N,DDPQKZFRVMYIQG,S=c1[nH]c2cc3ccccc3cc2[nH]1,geom_drugs,True,batch0,0.9670400023460388,0.0,0.0,0.6214349865913391
DELOXTZBUOKDFV-UHFFFAOYSA-O,DELOXTZBUOKDFV,CC1=CC=C[NH+]2CC(O)CN=C12,geom_drugs,True,batch0,0.949233889579773,0.0694730579853057,0.1431723833084106,0.0
DFGAHPGOXCAQBB-UHFFFAOYSA-N,DFGAHPGOXCAQBB,O=c1[nH]c2cccnc2c2ccsc12,geom_drugs,True,batch0,0.7157426476478577,0.0,0.0,0.5718960762023926
DHYPYHUCGZMJCS-UHFFFAOYSA-O,DHYPYHUCGZMJCS,C1=C(c2ccco2)[NH+]2CCN=C2S1,geom_drugs,True,batch0,0.7457547783851624,0.00603953236714,0.1149156913161277,0.2259426414966583
DKNWSYNQZKUICI-UHFFFAOYSA-O,DKNWSYNQZKUICI,[NH3+]C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch0,1.0,0.1462047398090362,0.1465123295783996,0.5718128085136414
DNGYUVWGPVXTCR-UHFFFAOYSA-N,DNGYUVWGPVXTCR,O=c1c2ccccc2[nH]c2ccc(F)cc12,geom_drugs,True,batch0,1.0,0.0,0.0,0.6371772885322571
DTGKSKDOIYIVQL-QXFUBDJGSA-N,DTGKSKDOIYIVQL,CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,geom_drugs,True,batch0,1.0,0.0,0.0,0.9588285684585572
DTGKSKDOIYIVQL-SHTILUHOSA-N,DTGKSKDOIYIVQL,CC1(C)[C@@H]2CC[C@@]1(C)C(O)C2,geom_drugs,True,batch0,1.0,0.0,0.0,0.8065481781959534
FECQXVPRUCCUIL-UHFFFAOYSA-N,FECQXVPRUCCUIL,Nc1nc2c(ccc3ccccc32)s1,geom_drugs,True,batch0,0.9670400023460388,0.0,0.0,0.5474948287010193
FFYZMBQLAYDJIG-UHFFFAOYSA-N,FFYZMBQLAYDJIG,Nc1ccc2oc3ccccc3c2c1,geom_drugs,True,batch0,1.0,0.0,0.0,0.0
FGEFZWAZRNQNCU-UHFFFAOYSA-N,FGEFZWAZRNQNCU,Cc1c(O)c(=O)c2ccccc2n1C,geom_drugs,True,batch0,1.0,0.0,0.0,0.520139217376709
FIEMUQAFRGRNQT-UHFFFAOYSA-N,FIEMUQAFRGRNQT,Cc1cc(=S)c2cccc(C)c2[nH]1,geom_drugs,True,batch0,0.8932783007621765,0.0,0.0,0.5433551669120789
FIMXSEMBHGTNKT-RZVDLVGDSA-N,FIMXSEMBHGTNKT,CN1[C@@H]2C[C@@H](O)C[C@H]1[C@@H]1O[C@@H]12,geom_drugs,True,batch0,0.9014156460762024,0.1204249858856201,0.1261831820011139,0.6490909457206726
FPJQYYCGLQSBMU-UHFFFAOYSA-O,FPJQYYCGLQSBMU,c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1,geom_drugs,True,batch0,0.7935730814933777,0.0049783545546233,0.1551783978939056,0.4230920076370239
FPQLXWGSGNEDCF-UHFFFAOYSA-N,FPQLXWGSGNEDCF,c1ccc2c(c1)[nH]c1c3ccccc3sc21,geom_drugs,True,batch0,1.0,0.0,0.0,0.602360725402832
FQJZPYXGPYJJIH-UHFFFAOYSA-N,FQJZPYXGPYJJIH,Oc1ccc2ccccc2c1Br,geom_drugs,True,batch0,0.9962564706802368,0.0,0.0,0.3586719930171966
FQKLIBNGRKRDCL-UHFFFAOYSA-N,FQKLIBNGRKRDCL,Cc1cc(=S)c2ccccc2[nH]1,geom_drugs,True,batch0,0.6938678622245789,0.0,0.0,0.5156291127204895
FYLTVHCMIYGVPZ-UHFFFAOYSA-N,FYLTVHCMIYGVPZ,O=C1CC(=O)CC(c2ccco2)C1,geom_drugs,True,batch0,0.9711086750030518,0.0,0.0,0.0599484704434871
FZEYVTFCMJSGMP-UHFFFAOYSA-N,FZEYVTFCMJSGMP,O=c1c2ccccc2[nH]c2ccccc12,geom_drugs,True,batch0,1.0,0.0,0.0,0.0095428479835391
GEABITRRZOHARP-UHFFFAOYSA-O,GEABITRRZOHARP,[NH3+]c1ccc(Br)c2cccnc12,geom_drugs,True,batch0,0.5974355936050415,0.0,0.0,0.6039610505104065
GHQCIALFYKYZGS-UHFFFAOYSA-O,GHQCIALFYKYZGS,[NH3+]c1ccc2c(c1)oc1ccccc12,geom_drugs,True,batch0,1.0,0.0,0.0,0.0
GMSZNXUWXJEGNT-YIZRAAEISA-N,GMSZNXUWXJEGNT,C[C@H]1CC[C@H]2NCCN[C@H]2C1,geom_drugs,True,batch0,1.0,0.123892530798912,0.1472605913877487,0.2042264193296432
GPTXWRGISTZRIO-UHFFFAOYSA-N,GPTXWRGISTZRIO,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,geom_drugs,True,batch0,0.6460495591163635,0.0,0.0,0.3378006219863891
GQCBKKJNNAUWNC-UHFFFAOYSA-N,GQCBKKJNNAUWNC,CC1CC(=S)Nc2ccccc2S1,geom_drugs,True,batch0,0.8454599976539612,0.0,0.0,0.07646294683218
GQUFSGXAEOXQJC-UHFFFAOYSA-N,GQUFSGXAEOXQJC,Cc1ccc2c(C)ccc(O)c2n1,geom_drugs,True,batch0,0.6460495591163635,0.0,0.0,0.342564195394516
GRSQZGQYBQLHAW-UHFFFAOYSA-O,GRSQZGQYBQLHAW,CC1=CC(C)=[NH+]c2ccccc2N1,geom_drugs,True,batch0,0.7935730814933777,0.0,0.0,0.5318379402160645
GRWFGVWFFZKLTI-IUCAKERBSA-N,GRWFGVWFFZKLTI,CC1=CC[C@H]2C[C@@H]1C2(C)C,geom_drugs,True,batch0,1.0,0.0,0.0,0.928391933441162
GWTHLYJSIHTVPG-UHFFFAOYSA-N,GWTHLYJSIHTVPG,NC1=CC(=O)c2cccc3cccc1c23,geom_drugs,True,batch0,0.2731721699237823,0.0014938614331185,0.1570540368556976,0.8832916617393494
HDVAWXXJVMJBAR-UHFFFAOYSA-N,HDVAWXXJVMJBAR,OCC1CCCN2CCCCC12,geom_drugs,True,batch0,1.0,0.0940887928009033,0.1129349768161773,0.0
HJNYIVDDKKNWJH-UHFFFAOYSA-O,HJNYIVDDKKNWJH,N=C1CCC[NH+]1c1ccccc1O,geom_drugs,True,batch0,0.9970521926879884,0.0716114193201065,0.1714064478874206,0.2903429567813873
HJXMORWPPSSVMF-UHFFFAOYSA-N,HJXMORWPPSSVMF,CC1=Nc2cccc3cccc(c23)N1,geom_drugs,True,batch0,0.520400881767273,0.0,0.0,0.5779914259910583
HKNIUAPFBJQFIX-LDWIPMOCSA-N,HKNIUAPFBJQFIX,C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1,geom_drugs,True,batch0,1.0,0.0,0.0,0.5768962502479553
HMDZEAHDWNDDRP-UHFFFAOYSA-N,HMDZEAHDWNDDRP,Cc1c(C)n2c3c(cccc13)CC2,geom_drugs,True,batch0,1.0,0.0,0.0,0.5563178062438965
HPMRFMKYPGXPEP-UHFFFAOYSA-O,HPMRFMKYPGXPEP,c1ccc2c(c1)OCC(C1=NCC[NH2+]1)O2,geom_drugs,True,batch0,0.8454599976539612,0.1139576733112335,0.1822596937417984,0.3174507915973663
HQHADPUCJMHALM-UHFFFAOYSA-N,HQHADPUCJMHALM,Nc1cc2ccncc2c2ccccc12,geom_drugs,True,batch0,0.7676295638084412,0.0871865004301071,0.1746975183486938,0.9465169310569764
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ZOMPFIONZZXXJJ-UHFFFAOYSA-N,ZOMPFIONZZXXJJ,Cc1sc2ccc3sccc3c2[n+]1C,geom_drugs,True,batch0,0.4944573938846588,0.0,0.0,0.7953383326530457
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