Added 100 molecules from epoch 17028 for B1WC68

B1WC68_molecules.csv

@@ -33229,3 +33229,103 @@ rxn:2:69415:134221,CCC(Nc1ccc(OS(=O)(=O)F)c(C(C)C)c1)c1cnc(N2CCN(C)CC2)cc1C,PVZC
 rxn:2:70121:102686,CC1(C)CCC(NC2CC3CCCC(C2)N3c2ccccc2)CC(C)(C)C1,LPIRJEGAWBHPQA-UHFFFAOYSA-N
 rxn:2:70121:99344,CC1(C)CC(NC2CC3CCCC(C2)N3c2ccccc2)CC(C)(C)C1,PZFLOGYYBGJJLW-UHFFFAOYSA-N
 rxn:2:70902:148822,CC1CC(COc2ccc(CNC(c3ccc(S(C)(=O)=O)cc3)C3CCCCC3)cc2)C1,UUGIAWYISBWWMO-UHFFFAOYSA-N
+rxn:2:100221:154927,CCOC1CN(c2ccccc2NC(c2ccccc2)c2cnc(N3CCN(C)CC3)c(C)c2)CC1OC,GCGYDBUHJRHRAV-UHFFFAOYSA-N
+rxn:2:100395:115972,CCC1CCC(C)(NC2C[C@H]3CC[C@@]2(CS(=O)(=O)F)C3(C)C)CC1,SXUNOSPUDAZHOW-QPQHNHPXSA-N
+rxn:2:100395:91416,CCC1CCC(C)(NC2CC3CCC2(CS(=O)(=O)F)C3(C)C)CC1,SXUNOSPUDAZHOW-UHFFFAOYSA-N
+rxn:2:100941:90924,CCOCC1CCCN(c2ccc(NC(CN3CCC(CC)CC3)c3ccn(C)c3)cc2)C1,AJLYWAGCWGKXQR-UHFFFAOYSA-N
+rxn:2:100949:130197,CCC(NC1CN(c2cc(C)ccc2OC)CCC1(C)C)c1ccc(N2CCN(C)CC2)nc1C,RVWUTNHWROQNNC-UHFFFAOYSA-N
+rxn:2:101129:142719,CCOC1CN(c2ccc(NC(C)c3c(N4CCN(C)CC4)[nH]c4c(C)ccc(C)c34)cc2)CC1OC,ZTWDGWRWZWHXKU-UHFFFAOYSA-N
+rxn:2:101129:146975,CCOC1CN(c2ccc(NC(c3ccccc3)c3ccc(N4CCN(C)CC4)nc3C)cc2)CC1OC,HIMMWHVLEDJDDP-UHFFFAOYSA-N
+rxn:2:102769:153335,CCS(=O)(=O)c1ccc(C(NCc2cnc(N3CCN(C)CC3)c(C)c2)C2CCCC2)cc1,YDYWFUNBULMMKB-UHFFFAOYSA-N
+rxn:2:104175:66888,COCC1CN(c2ccc(NC(CN(C)C(C)C3CC3)c3ccc(C)cc3)cn2)CC1(C)C,DOPUCVVMNIZIKO-UHFFFAOYSA-N
+rxn:2:105143:82094,CCCn1nc2c(c1CNC(c1cccc(CN3CCN(C)CC3)c1)C1CC1)CN(C)CC2,SQTHHWYQPSFWNI-UHFFFAOYSA-N
+rxn:2:105485:81090,CC(NCc1ccc(N2CCC(N(C)C)CC2)cc1)c1ccc(N2CCN(C)CC2)s1,LYMLMMXDOSHQLN-UHFFFAOYSA-N
+rxn:2:107774:134221,CCC(NC1CC2CCN(C3CC3)c3cccc1c32)c1cnc(N2CCN(C)CC2)cc1C,FRKWDZZGNGNGRU-UHFFFAOYSA-N
+rxn:2:109877:81090,CC(NCc1ccnc(OCC2CCN(C)CC2)c1)c1ccc(N2CCN(C)CC2)s1,OIXXJBNSSHUVGV-UHFFFAOYSA-N
+rxn:2:110161:71645,CCC(C(NCC1(CCOC)CCCCC1)c1ccccc1)N1CCOCC1,AQMKTBDVORTZLZ-UHFFFAOYSA-N
+rxn:2:111026:130197,CCC(Nc1nn(C2CCN(C)CC2)c2c1C1CC1C2)c1ccc(N2CCN(C)CC2)nc1C,NMIAASRUJNYEBZ-UHFFFAOYSA-N
+rxn:2:111026:134221,CCC(Nc1nn(C2CCN(C)CC2)c2c1C1CC1C2)c1cnc(N2CCN(C)CC2)cc1C,RLWWFMVQUGOVQV-UHFFFAOYSA-N
+rxn:2:111026:137213,CCC(Nc1nn(C2CCN(C)CC2)c2c1C1CC1C2)c1ccc(N2CCN(C)CC2)cc1,KXSASCZHBMEUAC-UHFFFAOYSA-N
+rxn:2:111374:134221,CCOCC1CCCN1c1ccccc1NC(CC)c1cnc(N2CCN(C)CC2)cc1C,OSPDQDKBGXGFAR-UHFFFAOYSA-N
+rxn:2:113055:143222,CCCC(NC(C)CN1CCN(C)CC1CN(C)C)c1ccc(-c2nc3ccsc3c(=O)[nH]2)cc1,GKYGAOWWQMNZHF-UHFFFAOYSA-N
+rxn:2:113632:130197,CCC(Nc1cc(N2CCN(C)CC2)nc(C2CC2)n1)c1ccc(N2CCN(C)CC2)nc1C,UJASHPHWYKLHNS-UHFFFAOYSA-N
+rxn:2:113632:134221,CCC(Nc1cc(N2CCN(C)CC2)nc(C2CC2)n1)c1cnc(N2CCN(C)CC2)cc1C,CPEUCHALAQEDCO-UHFFFAOYSA-N
+rxn:2:116090:137213,CCC(NC1CN(C)CC1c1ccc2c(c1)CCO2)c1ccc(N2CCN(C)CC2)cc1,YPOCUGIBAXXHEA-UHFFFAOYSA-N
+rxn:2:117236:120331,CCCCCC(NCC1C(c2cccnc2OC)C1(F)F)C1=NCCCC1,OPNLONKBXREUFI-UHFFFAOYSA-N
+rxn:2:117494:69927,CN1CCC2(C1)Oc1ccccc1C2CNCC1CCN(CCS(C)(=O)=O)C1,KYNVWJMCEZPDPD-UHFFFAOYSA-N
+rxn:2:120404:119356,CCOCC1CCN(c2nc(NC(C)c3cnccc3OCC3(C)CCC3)cs2)CC1,DDDRHQOAHCBTLB-UHFFFAOYSA-N
+rxn:2:120404:137738,CCOCC1CCN(c2nc(NC(C)c3ccc(CN4CCN(C)CC4)cc3)cs2)CC1,PVPAHJNUDMLVLJ-UHFFFAOYSA-N
+rxn:2:120404:155971,CCOCC1CCN(c2nc(NC(C)c3ccnc(-c4ccnc(N5CCN(C)CC5)c4)c3)cs2)CC1,LDKXJIXQICEODQ-UHFFFAOYSA-N
+rxn:2:120404:73328,CCOCC1CCN(c2nc(NC(c3ccccc3CN3CCN(C)CC3)C3CCCC3)cs2)CC1,HEKLKZQGTAELCY-UHFFFAOYSA-N
+rxn:2:120592:122026,CCC(Nc1cccnc1N1CCN(CCOC)CC1)c1ccc(N2CCCCC2)nc1C,XLFDAMQMWNJEKV-UHFFFAOYSA-N
+rxn:2:120592:73038,CCC(Nc1cccnc1N1CCN(CCOC)CC1)c1cnc(N2CCN(CC)CC2)cc1C,TYMFPYVVOUFFQF-UHFFFAOYSA-N
+rxn:2:120592:79723,CCC(Nc1cccnc1N1CCN(CCOC)CC1)c1ccc(N2CCN(CC)CC2)nc1C,UUXRQLMYYZDFGF-UHFFFAOYSA-N
+rxn:2:120784:135127,CCOCC1CCN(c2ccccc2NC(C)c2cnc(N3CCN(C)CC3)nc2C)CC1,LGKXLBXMOZTRCV-UHFFFAOYSA-N
+rxn:2:123795:130197,CCC(Nc1cc2c(c(C3CC3)c1)CCN(C)C2)c1ccc(N2CCN(C)CC2)nc1C,NFBYBXLVNOFMKB-UHFFFAOYSA-N
+rxn:2:126812:119601,CC(CCc1cc2c3c(c1)CCCN3CCC2)Nc1ccc(OCC2CN(C)CCN2C)cn1,GVSWSFFBRJNRMZ-UHFFFAOYSA-N
+rxn:2:131811:119601,CC(CCc1cc2c3c(c1)CCCN3CCC2)Nc1cccc(N2CCC(N(C)C)CC2)c1,VJXUTDVFGFGARI-UHFFFAOYSA-N
+rxn:2:131811:79723,CCC(Nc1cccc(N2CCC(N(C)C)CC2)c1)c1ccc(N2CCN(CC)CC2)nc1C,JXELUGJDSIBJBC-UHFFFAOYSA-N
+rxn:2:132257:130552,CC(C)CCCC1CCC(Nc2ccc(OCCC3CCCN3C)cn2)CC1,WKISZEIRMZCGAG-UHFFFAOYSA-N
+rxn:2:132422:134221,CCC(Nc1ccc(N2CCC(C)(COC)CC2)cc1)c1cnc(N2CCN(C)CC2)cc1C,DOEVKXJUKRHKSO-UHFFFAOYSA-N
+rxn:2:132422:73038,CCC(Nc1ccc(N2CCC(C)(COC)CC2)cc1)c1cnc(N2CCN(CC)CC2)cc1C,QJPTVVKOVBNENL-UHFFFAOYSA-N
+rxn:2:132711:130197,CCC(Nc1cnn(C)c1C1CCN(C)CC1)c1ccc(N2CCN(C)CC2)nc1C,QPEAOZOSKPHIBY-UHFFFAOYSA-N
+rxn:2:134302:105145,CCOCC1CCN(c2ncccc2NC(CC)c2ccc(N3CCC4(CC3)CC4)cc2)C1,QSWWWBYBRWCRPZ-UHFFFAOYSA-N
+rxn:2:134302:141711,CCOCC1CCN(c2ncccc2NC(CC)c2cnc(N3CCN(CC)CC3)c(C)c2)C1,SGIJTGWWXSQUHQ-UHFFFAOYSA-N
+rxn:2:134302:79723,CCOCC1CCN(c2ncccc2NC(CC)c2ccc(N3CCN(CC)CC3)nc2C)C1,JTOCGPUZWDDBBV-UHFFFAOYSA-N
+rxn:2:136206:115972,CN(C1CC1)C(CNC1C[C@H]2CC[C@@]1(CS(=O)(=O)F)C2(C)C)C1C2CC3CC(C2)CC1C3,NKNXTWJJXPYULT-UVORGVRPSA-N
+rxn:2:136206:91416,CN(C1CC1)C(CNC1CC2CCC1(CS(=O)(=O)F)C2(C)C)C1C2CC3CC(C2)CC1C3,NKNXTWJJXPYULT-UHFFFAOYSA-N
+rxn:2:136737:134221,CCOCC1CCN(c2ccc(NC(CC)c3cnc(N4CCN(C)CC4)cc3C)cc2)CC1,VOIYPDZNPOIPJW-UHFFFAOYSA-N
+rxn:2:136737:73038,CCOCC1CCN(c2ccc(NC(CC)c3cnc(N4CCN(CC)CC4)cc3C)cc2)CC1,XELFQFXPOMQNHH-UHFFFAOYSA-N
+rxn:2:136737:90924,CCOCC1CCN(c2ccc(NC(CN3CCC(CC)CC3)c3ccn(C)c3)cc2)CC1,SLOJIYRJRVTXGW-UHFFFAOYSA-N
+rxn:2:138268:130197,CCC(NCCN1CCC(c2ccc3c(c2)CCN3C)C1)c1ccc(N2CCN(C)CC2)nc1C,WCRFYITXICXVQV-UHFFFAOYSA-N
+rxn:2:138546:130197,CCC(Nc1ccc(N2CCC(N(C)C)CC2)cn1)c1ccc(N2CCN(C)CC2)nc1C,IDFHULPWMIDGEN-UHFFFAOYSA-N
+rxn:2:138546:134221,CCC(Nc1ccc(N2CCC(N(C)C)CC2)cn1)c1cnc(N2CCN(C)CC2)cc1C,NPYWTLGLIXNHPC-UHFFFAOYSA-N
+rxn:2:138546:164290,Cc1[nH]c2ccccc2c1C(CN1CCN(C)CC1)Nc1ccc(N2CCC(N(C)C)CC2)cn1,STUGOWSLWOVSRM-UHFFFAOYSA-N
+rxn:2:140873:114842,COCc1ccccc1N1CCC(NC(CN2CCCCC2)c2ccc(C)cc2C)CC1,CWYDLCCNBWGBPB-UHFFFAOYSA-N
+rxn:2:151196:92979,CCC(NCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1)C1(c2cc(C)ccc2C)CCN(C)CC1,YHKLLNSKGKSWAZ-UHFFFAOYSA-N
+rxn:2:66407:119065,CCC(NC1CCc2cc(N3CCCC3)ccc21)c1ccc(N2CCN(C)CC2)nc1C,GAWCSXZVBNPYHZ-UHFFFAOYSA-N
+rxn:2:66407:163343,CCC(NC(C)c1ccc(OC)c(-c2cnc(N3CCCC3)nc2)c1)c1ccc(N2CCN(C)CC2)nc1C,UHUQHDMXOXKDFM-UHFFFAOYSA-N
+rxn:2:66816:166901,CN1CCC(N2CCC(NC3COc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc43)CC2)CC1,AETRCQPJMKTSNJ-UHFFFAOYSA-N
+rxn:2:67023:171107,CCC(NC1CCN(C)CC1N1CCc2ccccc2C1)c1ccc(N2CCCc3ccccc32)nc1C,SWDWDXOQILVYHB-UHFFFAOYSA-N
+rxn:2:67701:81549,CC(CCc1csc(C2CCN(C)CC2)n1)NCCC1C(c2cccnc2)CCN1C,AYWWJDCATZKVDY-UHFFFAOYSA-N
+rxn:2:68214:155971,CC(NCCOCC1CCN(C)CC1)c1ccnc(-c2ccnc(N3CCN(C)CC3)c2)c1,DPUFFLPLMDLELT-UHFFFAOYSA-N
+rxn:2:69214:77973,Cc1ccc(C2CCC(C3CCC(NC4COc5cc(S(C)(=O)=O)ccc54)CC3)CC2)cc1,BAXKMHJIGXKXCC-UHFFFAOYSA-N
+rxn:2:69491:88564,COc1ccc(C(CNC2C3(C)CCC4C3(C)COC42S(=O)(=O)[O-])N2CCCCCC2)cc1,HKAIOUQUVQPOIR-UHFFFAOYSA-M
+rxn:2:70768:123221,CCCC(Nc1ccccc1N1CCCC(COC)C1)C1CCCN(C2CCCCC2)C1,GGIIHWYCRMSHTR-UHFFFAOYSA-N
+rxn:2:71443:153182,CCC(NCC1(C2c3ccc(OC)cc3CCN2C)CC1)c1ccc(-c2cnn(C3CCOC3)c2)cc1,ZNWHYUGLTLCRIW-UHFFFAOYSA-N
+rxn:2:71988:130197,CCC(Nc1cccnc1OCC1CCN(C)CC1)c1ccc(N2CCN(C)CC2)nc1C,LIIVYFKMNHMEEU-UHFFFAOYSA-N
+rxn:2:72120:110182,CCC(Nc1[nH]nc2c1CN(CCCN(C)C)CC2)C1(c2ccccc2)CCN(C)CC1,JOYNKCNJKOGJMG-UHFFFAOYSA-N
+rxn:2:72602:130197,CCC(NCC1CCN(C)CC1c1ccc2c(c1)CCC2)c1ccc(N2CCN(C)CC2)nc1C,IJEZHMFGUMNROQ-UHFFFAOYSA-N
+rxn:2:74933:81549,CCOCC1CCN(c2ccc(NC(C)CCc3csc(C4CCN(C)CC4)n3)cc2)C1,KCMOIOYIHMSCFF-UHFFFAOYSA-N
+rxn:2:75130:114309,CCOCC1CCN(c2ncccc2NC(CN2CCN(C)CC2)c2cccn2C)CC1,AUARJFPBJGCJFK-UHFFFAOYSA-N
+rxn:2:75130:130197,CCOCC1CCN(c2ncccc2NC(CC)c2ccc(N3CCN(C)CC3)nc2C)CC1,JYMACFSYJRAJGJ-UHFFFAOYSA-N
+rxn:2:75130:161891,CCOCC1CCN(c2ncccc2NC(C#CN2CCN(C)CC2)c2cc(C)ccc2C)CC1,WYZXJBHDDSQLOW-UHFFFAOYSA-N
+rxn:2:75130:91208,CCOCC1CCN(c2ncccc2NC(C)c2c(C)nc(N3CCN(C)CC3)nc2C)CC1,XADTXTUMYSHWOJ-UHFFFAOYSA-N
+rxn:2:75130:92979,CCOCC1CCN(c2ncccc2NC(CC)C2(c3cc(C)ccc3C)CCN(C)CC2)CC1,KKZUNUUXGXNJLV-UHFFFAOYSA-N
+rxn:2:76425:114712,CCS(=O)(=O)CCCNC(c1ccc(CN2CCN(C)CC2)cc1)C1CC1,NIHXDLKAQVBPMT-UHFFFAOYSA-N
+rxn:2:76425:115373,CCS(=O)(=O)CCCNC(c1ccccc1CN1CCN(C)CC1)C1CCC1,VQPONKZXQCTJHF-UHFFFAOYSA-N
+rxn:2:76425:117560,CCS(=O)(=O)CCCNC(c1cccc(CN2CCN(C)CC2)c1)C1CCCC1,QGNSVZHADMOPII-UHFFFAOYSA-N
+rxn:2:87995:130197,CCC(NCCN1CCC(c2cccs2)CC1)c1ccc(N2CCN(C)CC2)nc1C,XZFLLINVEIKTAK-UHFFFAOYSA-N
+rxn:2:88200:125092,COCC1CN(c2ccc(NC(C)CC(c3ccccn3)N3CCN(C)CC3)cc2)CC1(C)C,IGGYXZZOWVKOCB-UHFFFAOYSA-N
+rxn:2:88200:148738,COCC1CN(c2ccc(NC(c3ccccc3)c3cnc(N4CCN(C)CC4)cc3C)cc2)CC1(C)C,KRALHSBHVKQSGM-UHFFFAOYSA-N
+rxn:2:89462:114712,CCS(=O)(=O)C1(CNC(c2ccc(CN3CCN(C)CC3)cc2)C2CC2)CCC1,ZMIZSKAVKUMCMZ-UHFFFAOYSA-N
+rxn:2:90507:134221,CCC(Nc1ccccc1N1CCN(CCOC)CC1)c1cnc(N2CCN(C)CC2)cc1C,ICHMQWXNSYFQSP-UHFFFAOYSA-N
+rxn:2:91379:107393,CC1Cc2nc(N3CCN(C)CC3)ncc2C(Nc2ccccc2N2CCC(N(C)C)CC2)C1,HXWATXRPICJEHQ-UHFFFAOYSA-N
+rxn:2:92910:119888,CCC(C(Nc1cnc(OCC2CCCN(CC)C2)nc1)c1cccs1)N1CCCC1,PEBSMZYNFXLFLA-UHFFFAOYSA-N
+rxn:2:93727:73038,CCC(Nc1ccc(N2CCC(OC)CC2)cn1)c1cnc(N2CCN(CC)CC2)cc1C,LWUJTNHQWJFEPF-UHFFFAOYSA-N
+rxn:2:94167:172936,COCCN1CCC(NC(c2cccc(-c3cccc(OC4CC4)c3)c2)C(C)(C)C)CC1,GQOATIQHCYSSKM-UHFFFAOYSA-N
+rxn:2:96507:110033,CCOCC1CCN(c2ccc(NC(C)c3sc(N4CCN(CC)CC4)nc3C3CC3)cn2)CC1,VKLWBSXSTBDPSQ-UHFFFAOYSA-N
+rxn:2:96507:110182,CCOCC1CCN(c2ccc(NC(CC)C3(c4ccccc4)CCN(C)CC3)cn2)CC1,PHNRVAKRVMULGF-UHFFFAOYSA-N
+rxn:2:96507:114309,CCOCC1CCN(c2ccc(NC(CN3CCN(C)CC3)c3cccn3C)cn2)CC1,QBNLWMHWUJJIDP-UHFFFAOYSA-N
+rxn:2:96507:117560,CCOCC1CCN(c2ccc(NC(c3cccc(CN4CCN(C)CC4)c3)C3CCCC3)cn2)CC1,RUUCWPABCRKFTC-UHFFFAOYSA-N
+rxn:2:96507:134221,CCOCC1CCN(c2ccc(NC(CC)c3cnc(N4CCN(C)CC4)cc3C)cn2)CC1,VWTFYACZSIKWHE-UHFFFAOYSA-N
+rxn:2:96507:79723,CCOCC1CCN(c2ccc(NC(CC)c3ccc(N4CCN(CC)CC4)nc3C)cn2)CC1,DWYVAHCCJBVUGL-UHFFFAOYSA-N
+rxn:2:96507:83127,CCOCC1CCN(c2ccc(NC(c3ccc(C)cc3)C(C)N3CCN(C)CC3)cn2)CC1,YAZOADZLVAJAMP-UHFFFAOYSA-N
+rxn:2:96507:91750,CCOCC1CCN(c2ccc(NC(CN3CCN(C)CC3)c3ccc(CC)cc3)cn2)CC1,NFMUWGVTFIFEJX-UHFFFAOYSA-N
+rxn:2:97754:125863,CCOCC1CCN(c2ccccc2NC(C)c2cnc(N3CCN(CC)CC3)nc2C)C1,XBCPOJWVPBYLCR-UHFFFAOYSA-N
+rxn:2:97754:134221,CCOCC1CCN(c2ccccc2NC(CC)c2cnc(N3CCN(C)CC3)cc2C)C1,YVHXHFUXJCENMD-UHFFFAOYSA-N
+rxn:2:97754:73038,CCOCC1CCN(c2ccccc2NC(CC)c2cnc(N3CCN(CC)CC3)cc2C)C1,NKOAFAVGUSEWEG-UHFFFAOYSA-N
+rxn:2:97823:115389,CCC(C(NC1CCN(c2ccc(OC)cc2)C1)c1ccc2c(c1)CCCC2)N1CCCC1,RYPZAZVPEDJTKV-UHFFFAOYSA-N
+rxn:2:98166:130197,CCC(NC1CN(C)CC1c1ccc2c(c1)OCCO2)c1ccc(N2CCN(C)CC2)nc1C,UWEZBBRUQCQVRQ-UHFFFAOYSA-N
+rxn:2:98179:78304,Cc1cc(CCN2CCN(C)CC2)cc(NC(c2ccccn2)C2CCN(C)CC2)c1C,WWDYOTKGDOHOTM-UHFFFAOYSA-N
+rxn:2:99044:103107,CCOCC1CN(c2ccc(NC(CC)c3cnc(N4CCN(C)CC4)c(C)c3)cc2)CC1C,HCQMZCCBGALWIU-UHFFFAOYSA-N