Added 100 molecules from epoch 17167 for Q6P6W3

Q6P6W3_molecules.csv

@@ -32649,3 +32649,103 @@ rxn:3:65445:39498:70823,COCCOc1cccc(NC(=O)c2csc(N3CC(Cn4cc(C5CCCC(C(F)(F)F)C5)nn
 rxn:3:65514:39498:80486,COc1cccc(OCCNC(=O)c2cnc(N3CC(Cn4cc(C5CCCC(C(F)(F)F)C5)nn4)CC3=O)s2)c1,MZVAHFSPNPWYMX-UHFFFAOYSA-N
 rxn:3:8620:49937:105296,CSC1CC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)C1,CHZPSRVKSHWMHT-UHFFFAOYSA-N
 rxn:3:8620:49937:70492,CSCC1CCC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2(F)F)CC1,LWSBFKIGOCIQAE-UHFFFAOYSA-N
+rxn:2:101395:147728,COC1CCCC(Oc2ccnc(NC(C)SCC3C(c4ccc(C(C)=O)nc4)C3(F)F)n2)C1,LYRDXHVEZYLPRT-UHFFFAOYSA-N
+rxn:2:103029:80610,CC(CCCCN1CCCN(C)CC1)Nc1ccc(CN2CCN(C)CC2)cn1,WTUDIMRQKTYYCD-UHFFFAOYSA-N
+rxn:2:103390:146538,CCN1CCN(c2cccc(C)c2NC(c2ccc(OC)cc2)c2c[nH]c(C(=O)N=CN(C)C)c2)CC1,KXBCVPNLQBSREE-UHFFFAOYSA-N
+rxn:2:104651:156081,CCOc1ccc(NC(CCN2CCCCC2)c2ccc3[nH]cnc3c2)cc1CN1CCCC(C)C1,YPQSGDJGIUDNTF-UHFFFAOYSA-N
+rxn:2:104974:91472,COc1cccc(OC(C)NCc2cccc(N3CCC(OC)CC3)n2)c1C(=O)C(C)C,IWDASGMSJQGOAJ-UHFFFAOYSA-N
+rxn:2:105010:95892,COc1cccc(C(CCN2CCOCC2)NC2CC(C)(C)Cc3nc(N4CCCC4)ncc32)c1,PERPMWZQLUVUEH-UHFFFAOYSA-N
+rxn:2:106853:130197,CCC(Nc1cccnc1N1CCC(COC)CC1)c1ccc(N2CCN(C)CC2)nc1C,LFYWIMQZJRKPCB-UHFFFAOYSA-N
+rxn:2:106853:149130,CCc1nc2cc(C(CCN3CCCCC3)Nc3cccnc3N3CCC(COC)CC3)ccc2[nH]1,ILKXJMSAZDSDPL-UHFFFAOYSA-N
+rxn:2:111617:143719,CC(C)Cn1c2c(ccc1=O)C(NC(C)c1ncc(-c3cnc(N4CCOCC4)nc3)s1)CC(C)(C)C2,NPYKEISVXROUIA-UHFFFAOYSA-N
+rxn:2:113527:121650,Cc1nc(N2CCSCC2)nc(C)c1C(C)NCc1ccnc(N2CCC(N(C)C)CC2)n1,YALDTPSGCSZPDZ-UHFFFAOYSA-N
+rxn:2:113527:123221,CCCC(NCc1ccnc(N2CCC(N(C)C)CC2)n1)C1CCCN(C2CCCCC2)C1,VUQSTAUEWGERJH-UHFFFAOYSA-N
+rxn:2:113527:130148,CC(NCc1ccnc(N2CCC(N(C)C)CC2)n1)c1nc2c(n1CCN1CCOCC1)CCCC2,CVLJYDSJXOOHAJ-UHFFFAOYSA-N
+rxn:2:113527:132058,CCc1nc(CSC2CCCCC2)sc1C(C)NCc1ccnc(N2CCC(N(C)C)CC2)n1,XQWBGEFPJYFTCB-UHFFFAOYSA-N
+rxn:2:113527:135127,Cc1nc(N2CCN(C)CC2)ncc1C(C)NCc1ccnc(N2CCC(N(C)C)CC2)n1,VYCFTYKNUAEXBO-UHFFFAOYSA-N
+rxn:2:113527:135992,Cc1nc(N2CCCCCC2)sc1C(C)NCc1ccnc(N2CCC(N(C)C)CC2)n1,LEXAAXSOIHMQSX-UHFFFAOYSA-N
+rxn:2:113527:141820,CC(CCCC1CCCC1)NCc1ccnc(N2CCC(N(C)C)CC2)n1,YUMOUBNANQOJJV-UHFFFAOYSA-N
+rxn:2:113527:147883,Cc1nc2nc(N3CCOCC3)[nH]c(=O)c2cc1C(C)NCc1ccnc(N2CCC(N(C)C)CC2)n1,JFXAITZLRRNQHQ-UHFFFAOYSA-N
+rxn:2:113527:164666,Cc1cc(C(C)NCc2ccnc(N3CCC(N(C)C)CC3)n2)c2nc(N3CCOCC3)cc(=O)n2c1,WFUAHISCFYICKG-UHFFFAOYSA-N
+rxn:2:113527:65833,CC(CCCN1CCCC1C1CCCC1)NCc1ccnc(N2CCC(N(C)C)CC2)n1,BMFMZZSCESGRBQ-UHFFFAOYSA-N
+rxn:2:113527:85645,CCC(NCc1ccnc(N2CCC(N(C)C)CC2)n1)c1cnc(SC2CCCCC2)cc1C,KYKSFPVUUKOCAK-UHFFFAOYSA-N
+rxn:2:113527:96500,CC(NCc1ccnc(N2CCC(N(C)C)CC2)n1)c1cnccc1OCCC1CCCCC1,FSXUDUUZKOKSOE-UHFFFAOYSA-N
+rxn:2:114541:94440,CCC(NCCN1CC(COC)C2(CCC2)C1)c1ccc(N2CCN(C)CC2)nc1,SRCAOOZCRGOWPZ-UHFFFAOYSA-N
+rxn:2:114638:154947,CCC1CCC(n2cnc(NC(CN3CCC(N(C)C)CC3)c3c[nH]c4ccccc34)n2)CC1,BYZRLCOPHLAURP-UHFFFAOYSA-N
+rxn:2:119511:112995,Cc1nc(N2CCCC2)ncc1C(CCN(C)C)Nc1nccc(N(C)[C@@H]2COC[C@H]2F)n1,LJXISRACFFNYDN-YSSMNDQQSA-N
+rxn:2:120592:96642,CCCC(Nc1cccnc1N1CCN(CCOC)CC1)C1CCN(C2CC2)CC1,CFVDUNOCKHFKEH-UHFFFAOYSA-N
+rxn:2:121900:132673,COC1CCN(CC(Nc2cc(=O)[nH]c(N3CCN(C)CC3)n2)c2ccn(C)c2)CC1,PHPVKJJJLHODLH-UHFFFAOYSA-N
+rxn:2:122186:111082,CCC(Nc1ccc(C2CCCN(CCOC)C2)cc1)C1CCCN(C2CC2)C1,QUULWDPODXSTML-UHFFFAOYSA-N
+rxn:2:122859:149130,CCc1nc2cc(C(CCN3CCCCC3)Nc3cc(=O)[nH]c(N4CCN(CC)CC4)n3)ccc2[nH]1,WIGCXIMIDXRBTO-UHFFFAOYSA-N
+rxn:2:122859:73038,CCC(Nc1cc(=O)[nH]c(N2CCN(CC)CC2)n1)c1cnc(N2CCN(CC)CC2)cc1C,WIOOGLDWFRWRRU-UHFFFAOYSA-N
+rxn:2:123196:161835,COc1cc(C)c2[nH]c(N3CCOCC3)c(C(C)Nc3n[nH]cc3N3CCC(CN(C)C)CC3)c2c1,XWIDTYQZVSIALU-UHFFFAOYSA-N
+rxn:2:125331:87271,CCOS(=O)(=O)C[C@]12CC[C@H](CC1Nc1c(OC3COC3)ccnc1OC1COC1)C2(C)C,DRCGJHVSFLLHES-FBYRYKQJSA-N
+rxn:2:125519:147883,Cc1nc2nc(N3CCOCC3)[nH]c(=O)c2cc1C(C)NC(C)(C)CN1CCN(c2ccccn2)CC1,ATXZDZUSOVMADU-UHFFFAOYSA-N
+rxn:2:128042:154947,CC(C)n1cc(CNC(CN2CCC(N(C)C)CC2)c2c[nH]c3ccccc23)c(C2CCOC2)n1,KZLHEDLSZNTELG-UHFFFAOYSA-N
+rxn:2:128869:80610,CC(CCCCN1CCCN(C)CC1)Nc1cccnc1OCC1CCCC1,CXHCVVRNALAAPJ-UHFFFAOYSA-N
+rxn:2:131001:141607,CC(C)(OS(C)(=O)=O)C(Nc1ccc(CN2CCOC3CCCC32)cn1)c1ccccc1,LXSIAWLCZNDBTQ-UHFFFAOYSA-N
+rxn:2:131379:69720,COc1cc(C(C)Nc2cc(=O)[nH]n2C(C)C2CC2(F)F)ccc1CN1CCOCC1,ZRJPRDPSQPHIHF-UHFFFAOYSA-N
+rxn:2:132243:164666,Cc1cc(C(C)NCc2ccnc(N3CCC(N(C)C)CC3)c2)c2nc(N3CCOCC3)cc(=O)n2c1,YBFXOOMKZQIXHC-UHFFFAOYSA-N
+rxn:2:134471:76442,CCN1CCC(N(C)CCC(C)Nc2ccnc(N3CCN(C)CC3)n2)CC1,CMVHXXGUTNJNFL-UHFFFAOYSA-N
+rxn:2:136680:117560,COS(=O)(=O)c1cccc(NC(c2cccc(CN3CCN(C)CC3)c2)C2CCCC2)c1,HAYNRVKSNIEYDN-UHFFFAOYSA-N
+rxn:2:138182:166193,COCCn1cc(-c2ccc(C(C)Nc3nc(CN4CCC(N(C)C)CC4)cs3)c3c2OCO3)cn1,WOCNWYMQTLKMAW-UHFFFAOYSA-N
+rxn:2:138209:67163,Cc1ccc(C(CN2CC3CCC2C3)NCCc2cccn2S(=O)(=O)C2CCCC2)c(C)c1,GMXJMFPUSBHEON-UHFFFAOYSA-N
+rxn:2:138956:111093,CCC(CC)N1CCCC1CNc1cc(CN(C)CC2CCN(C)C2)[nH]n1,RLSKVEYKKBVGRG-UHFFFAOYSA-N
+rxn:2:142918:114650,COCc1ccccc1Cn1[nH]c(=O)cc1NC(c1ccc(CN2CCOCC2)cc1)C1CCCCC1,ZGDZIAUDAVHXFL-UHFFFAOYSA-N
+rxn:2:142918:117560,COCc1ccccc1Cn1[nH]c(=O)cc1NC(c1cccc(CN2CCN(C)CC2)c1)C1CCCC1,GQHAPVLNXPYENV-UHFFFAOYSA-N
+rxn:2:145498:130197,CCC(Nc1ccc2c(c1)c(OCC1CCCC1)nn2C)c1ccc(N2CCN(C)CC2)nc1C,ITJZNMTUISOCQX-UHFFFAOYSA-N
+rxn:2:145896:85544,CCOc1ccc(C(C)Nc2n[nH]c3ncnc(N4CCN(CC)CC4)c23)cc1CN1CCOCC1,QBXGXBDHTUSTDW-UHFFFAOYSA-N
+rxn:2:147667:147291,CN(C)Cc1cc2c(=O)[nH]c(NC(CCN3CCN(C)CC3)c3ccc4c(c3)OCCO4)nc2[nH]1,VNWBJUJTEIMIPR-UHFFFAOYSA-N
+rxn:2:154516:132036,COCCCn1c(=O)[nH]c2c(NC(CCN3CCOCC3)c3ccc4c(c3)OCCO4)ncnc21,IDUQEONCZRRTRJ-UHFFFAOYSA-N
+rxn:2:158430:76539,CC(CCCN(C)C1CCCC1)Nc1nc(COC2CCCC2)nc2sccc12,TVYOOJAHMPWDFT-UHFFFAOYSA-N
+rxn:2:159551:126170,CCCC(C(NC(C(=O)Oc1cccc2cccnc12)C(C)C)c1ccc2c(c1)CCC2)N1CCCC1,LUDUGKPPGSAOFB-UHFFFAOYSA-N
+rxn:2:161557:73038,CCC(Nc1ccc2[nH]c(CN3CCOCC3)nc2c1)c1cnc(N2CCN(CC)CC2)cc1C,KNTFRMFKCHOWGM-UHFFFAOYSA-N
+rxn:2:167218:132673,COC1CCN(CC(NC(c2ccc3[nH]c(=O)oc3c2)C2CCCN2C)c2ccn(C)c2)CC1,GVKLTASFQMKGCU-UHFFFAOYSA-N
+rxn:2:67078:110753,CCC(Nc1cccn(CCN2CCC(OC)C2)c1=O)C1CCN(c2ccc3c(c2)OCO3)C1,CZBNZURPCBLANM-UHFFFAOYSA-N
+rxn:2:67078:159534,COC1CCN(CCn2cccc(NC(CN3CCCCC3)c3c(C)[nH]c4ccccc34)c2=O)C1,MZOPAWNHDJSUEH-UHFFFAOYSA-N
+rxn:2:67078:164290,COC1CCN(CCn2cccc(NC(CN3CCN(C)CC3)c3c(C)[nH]c4ccccc34)c2=O)C1,FBDKLKVXBVPUIR-UHFFFAOYSA-N
+rxn:2:68214:116958,CCn1cc(C(CN2CCOCC2)NCCOCC2CCN(C)CC2)cn1,ZGKBISOHMRFRGB-UHFFFAOYSA-N
+rxn:2:68214:149971,CC(NCCOCC1CCN(C)CC1)c1cc(-c2ccnc(N3CCN(C)CC3)c2)ccn1,XNOSSBKCKATLDW-UHFFFAOYSA-N
+rxn:2:70140:163512,CCS(=O)(=O)c1ccc(-c2ncccc2C(C)NC2COCC2N2CCN(C)CC2)cc1,UNWFJWVSPZBDFW-UHFFFAOYSA-N
+rxn:2:71340:118123,CCCS(=O)(=O)c1cccnc1NC(c1ccc(CN2CCSCC2)cc1)C1CCCC1,RQUOSADCNFNSTK-UHFFFAOYSA-N
+rxn:2:73371:149130,CCc1nc2cc(C(CCN3CCCCC3)NOCCC3CCN(C)CC3)ccc2[nH]1,RCWZERAEIVJSRS-UHFFFAOYSA-N
+rxn:2:74324:170207,COCCN1CCCC(NC(c2ccc(CN3CCCC3)cc2)c2c(C)cccc2C)C1,VFMOAGQTBQIWBI-UHFFFAOYSA-N
+rxn:2:75181:160431,COC(NC1CCCCCC1OS(=O)(=O)c1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1,DBDOCGYNZNJEMF-UHFFFAOYSA-N
+rxn:2:75460:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)Nc1c(C2CC2)cnn1C(C)C1CCCCC1,WINCIJUOLXQQOX-UHFFFAOYSA-N
+rxn:2:75953:143395,CCS(=O)(=O)C1(CNC(CCc2ccccn2)c2ccc(N3CCOCC3)cc2)CCOCC1,NFJFWPMEDRAHSY-UHFFFAOYSA-N
+rxn:2:75953:143772,CCS(=O)(=O)C1(CNC(c2ccccc2)c2ccc(N3CCOCC3)nc2)CCOCC1,FAKIGFRMCPUXCP-UHFFFAOYSA-N
+rxn:2:75953:145919,CCS(=O)(=O)C1(CNC(C)c2ncccc2-c2ccccc2CN2CCOCC2)CCOCC1,LDNIZOGHPVLJRM-UHFFFAOYSA-N
+rxn:2:75953:155971,CCS(=O)(=O)C1(CNC(C)c2ccnc(-c3ccnc(N4CCN(C)CC4)c3)c2)CCOCC1,SKWNKWISNYCQNO-UHFFFAOYSA-N
+rxn:2:75953:157795,CCS(=O)(=O)C1(CNC(C)c2ccnc(-c3cccc(N4CCOCC4)c3)c2)CCOCC1,SNOKBZZPZPCFNI-UHFFFAOYSA-N
+rxn:2:75953:159711,CCS(=O)(=O)C1(CNC(C)c2ccc(-c3ccnc(N4CCOCC4)c3)cn2)CCOCC1,ZYIBRSGCJCSSIA-UHFFFAOYSA-N
+rxn:2:75953:160496,CCS(=O)(=O)C1(CNC(C)c2csc(-c3ccc(N4CCOCC4)cc3)c2)CCOCC1,VONYMNBWIFXGSD-UHFFFAOYSA-N
+rxn:2:76947:135458,CCCN1CCc2ncc(NC(CN3CCCCCC3)c3ccc4c(c3)CCC4)cc2C1,OTRZCIQETZIFBZ-UHFFFAOYSA-N
+rxn:2:78504:117246,COCc1cc(=O)[nH]c(N2CCCC(NC(c3ccccc3CN3CCC3)C3CC3)C2)n1,IFSGNWFYITUGAQ-UHFFFAOYSA-N
+rxn:2:78504:84705,COCc1cc(=O)[nH]c(N2CCCC(NC(c3ccccc3CN3CCC3)C3CCCCC3)C2)n1,QRIRMHHSZZBKOG-UHFFFAOYSA-N
+rxn:2:78504:88670,COCc1cc(=O)[nH]c(N2CCCC(NC(c3cccc(CN4CCCC4)c3)C3CC3)C2)n1,DTGWZLUCDFTFTM-UHFFFAOYSA-N
+rxn:2:78531:156081,CCCn1c2c(cc(NC(CCN3CCCCC3)c3ccc4[nH]cnc4c3)c1=O)CN(CC)CC2,CRPYXTZTQDADAS-UHFFFAOYSA-N
+rxn:2:79107:111419,Cc1cc(N2CCC(N(C)C)CC2)ccc1NC(c1coc(N2CCOCC2)n1)C(C)C,QKZUUFMQTAAXMX-UHFFFAOYSA-N
+rxn:2:79107:141883,Cc1cc(N2CCC(N(C)C)CC2)ccc1NC1CC(C)(C)Cc2nc(N3CCOCC3)sc21,VFMOBEDRFRPTJR-UHFFFAOYSA-N
+rxn:2:79107:69706,Cc1cc(N2CCC(N(C)C)CC2)ccc1NC1CCCc2nc(N3CCOCC3)sc21,NMUSIMKCPAFUBG-UHFFFAOYSA-N
+rxn:2:79107:76442,CCN1CCC(N(C)CCC(C)Nc2ccc(N3CCC(N(C)C)CC3)cc2C)CC1,KVEIOSOFWQGKIB-UHFFFAOYSA-N
+rxn:2:79545:96642,CCCC(Nc1ccccc1N1CCCCC1COC)C1CCN(C2CC2)CC1,RDFMGPUAEQABNP-UHFFFAOYSA-N
+rxn:2:79820:155679,COc1cc(-c2ccc3nccn3c2)cnc1C(C)NC(C)(C)CCCN1CCN2CCCC2C1,UYNGYBOFDWOJEJ-UHFFFAOYSA-N
+rxn:2:80711:147883,Cc1nc2nc(N3CCOCC3)[nH]c(=O)c2cc1C(C)NCc1ccc(C(C2CCOCC2)N(C)C)cc1,KHMNJHGROUJAKC-UHFFFAOYSA-N
+rxn:2:85768:154067,COCc1cc(=O)[nH]c(N2CCC(NC(c3ccccc3CN3CCCC3)c3ccccc3OC)CC2)n1,HAWJDYSHNYFJGG-UHFFFAOYSA-N
+rxn:2:86106:87087,CCC(Nc1cnccc1OCCN1CCOCC1)c1cnc(N2CCN(C(C)C)CC2)cc1C,PABXZEZANAIJTO-UHFFFAOYSA-N
+rxn:2:86471:132787,CCOc1ccc(C(C)Nc2ccn(CC3CN(C)CCO3)n2)cc1OC1CCN(C)CC1,OZQANMOTZAEUKI-UHFFFAOYSA-N
+rxn:2:87185:163277,COc1ccccc1C1CCC(CNC2CCC(COS(=O)(=O)c3ccc(C)cc3)OC2)C1,TZQYRVAOHJBNSD-UHFFFAOYSA-N
+rxn:2:88200:147883,COCC1CN(c2ccc(NC(C)c3cc4c(=O)[nH]c(N5CCOCC5)nc4nc3C)cc2)CC1(C)C,NWSCIAKKSOYQHR-UHFFFAOYSA-N
+rxn:2:89881:80610,CC(CCCCN1CCCN(C)CC1)Nc1ncccc1OC1CCCC1,PCDJEZBMTWWAHG-UHFFFAOYSA-N
+rxn:2:90035:131393,CN(CNC(c1ccccc1CN1CCCC1)C1CCCC1)Cc1ccc(S(C)(=O)=O)cc1,JRHNTSMHLWPKAT-UHFFFAOYSA-N
+rxn:2:90035:84705,CN(CNC(c1ccccc1CN1CCC1)C1CCCCC1)Cc1ccc(S(C)(=O)=O)cc1,APCOCLOWORNZDD-UHFFFAOYSA-N
+rxn:2:90330:154947,CC1CCc2c1c(NC(CN1CCC(N(C)C)CC1)c1c[nH]c3ccccc13)nn2C1CCSCC1,GZWFIWVWEBOQDE-UHFFFAOYSA-N
+rxn:2:90507:132157,CCCC(Nc1ccccc1N1CCN(CCOC)CC1)C1CCCN(C2CCC2)C1,ANSQBBLQLUFLGK-UHFFFAOYSA-N
+rxn:2:90507:85111,CCCC(Nc1ccccc1N1CCN(CCOC)CC1)C1CCCN(C2CC2)C1,ZBDIOJINTCKUBI-UHFFFAOYSA-N
+rxn:2:93705:123221,CCCC(NCc1cc(N2CCC(CN(C)C)CC2)ccn1)C1CCCN(C2CCCCC2)C1,KCLMVYBMOCXARO-UHFFFAOYSA-N
+rxn:2:93705:141820,CC(CCCC1CCCC1)NCc1cc(N2CCC(CN(C)C)CC2)ccn1,KFXLBMRURLWSGW-UHFFFAOYSA-N
+rxn:2:93990:70271,CCOc1ccc(C(CN2CCCCC2)Nc2ccc(N3CCCC(COC)C3)nc2)cc1,ZZHXXUHNHKBTHN-UHFFFAOYSA-N
+rxn:2:94581:147728,COC1(C)CCN(c2ccc(NC(C)SCC3C(c4ccc(C(C)=O)nc4)C3(F)F)nc2)CC1,YGJRFOAPGWEYDF-UHFFFAOYSA-N
+rxn:2:95027:168553,Cc1nc2nc(N3CCCCC3)[nH]c(=O)c2cc1C(C)NCc1coc(CN(C)C2CCCC2)c1,LKLACAZOYKNNIT-UHFFFAOYSA-N
+rxn:2:97721:168561,CN(C1CCCCCC1)C(CNC(C#CN1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1)c1ccco1,FKUNWRXSROIPLW-UHFFFAOYSA-N
+rxn:2:99826:160431,COc1ccc(CN2CC[C@H](NC3CCCCCC3OS(=O)(=O)c3ccc(C)cc3)C2)cc1,SCXCXGMWVLMFBD-OIEGUCRUSA-N