smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(CCCNC(=O)Cn3ncn(C)c3=O)CC2)cc1 ZINC000179396906 1072677935 /nfs/dbraw/zinc/67/79/35/1072677935.db2.gz VJWXKHUNUPWCOI-UHFFFAOYSA-N 0 1 388.472 -0.081 20 10 GBCDMN COc1cc(O)c(CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1OC ZINC000271851363 1072363969 /nfs/dbraw/zinc/36/39/69/1072363969.db2.gz IRKQPUZDALSEGD-KBPBESRZSA-N 0 1 386.470 -0.003 20 10 GBCDMN COc1cc(O)c(CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1OC ZINC000271851365 1072363711 /nfs/dbraw/zinc/36/37/11/1072363711.db2.gz IRKQPUZDALSEGD-KGLIPLIRSA-N 0 1 386.470 -0.003 20 10 GBCDMN COc1cc(O)c(CN[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1OC ZINC000271851367 1072364516 /nfs/dbraw/zinc/36/45/16/1072364516.db2.gz IRKQPUZDALSEGD-UONOGXRCSA-N 0 1 386.470 -0.003 20 10 GBCDMN COc1cc(O)c(CN[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1OC ZINC000271851369 1072363691 /nfs/dbraw/zinc/36/36/91/1072363691.db2.gz IRKQPUZDALSEGD-ZIAGYGMSSA-N 0 1 386.470 -0.003 20 10 GBCDMN CCN1CCN(c2ccc(CNC(=O)C(=O)NCC(=O)N(C)C)cc2F)CC1 ZINC000275640903 1072332150 /nfs/dbraw/zinc/33/21/50/1072332150.db2.gz SANWJPMFBDEWTB-UHFFFAOYSA-N 0 1 393.463 -0.212 20 10 GBCDMN COc1ccc(N2CCN(C(=O)Cn3cnc(-c4nn[nH]n4)n3)CC2)cc1F ZINC000821831681 607222287 /nfs/dbraw/zinc/22/22/87/607222287.db2.gz IXMKRCZBFFYGFQ-UHFFFAOYSA-N 0 1 387.379 -0.045 20 10 GBCDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NCc1ccc(N2CCC(CO)CC2)cc1 ZINC000823131658 607218383 /nfs/dbraw/zinc/21/83/83/607218383.db2.gz LIFDHRMPTAJYDI-UHFFFAOYSA-N 0 1 397.443 -0.017 20 10 GBCDMN COc1ccc(N2CC[NH+](CCNC(=O)Cn3cc(C(=O)[O-])nn3)CC2)cc1 ZINC000832383507 601278881 /nfs/dbraw/zinc/27/88/81/601278881.db2.gz JQFNLIUPRRTBKL-UHFFFAOYSA-N 0 1 388.428 -0.077 20 10 GBCDMN CN1CCN(c2ccc(CNS(=O)(=O)CCS(C)(=O)=O)cc2)CC1 ZINC000882663839 638311791 /nfs/dbraw/zinc/31/17/91/638311791.db2.gz CGLRXXFXUCSSQX-UHFFFAOYSA-N 0 1 375.516 -0.098 20 10 GBCDMN COc1ccc(N2CCN(C(=O)NCC(=O)N3CCNCC3)CC2)c(OC)c1 ZINC000891970204 1072273567 /nfs/dbraw/zinc/27/35/67/1072273567.db2.gz IVONTCYHXOZEPU-UHFFFAOYSA-N 0 1 391.472 -0.033 20 10 GBCDMN CN1CCN(c2ccc(CNC(=O)C(=O)NCCS(C)(=O)=O)cc2)CC1 ZINC000897477049 1073948570 /nfs/dbraw/zinc/94/85/70/1073948570.db2.gz GZKVCAMVZIITLK-UHFFFAOYSA-N 0 1 382.486 -0.785 20 10 GBCDMN CN1CCN(c2ccc(CNC(=S)NCCNS(C)(=O)=O)cc2)CC1 ZINC000905529142 637441711 /nfs/dbraw/zinc/44/17/11/637441711.db2.gz KIKWHQBJQXCBGY-UHFFFAOYSA-N 0 1 385.559 -0.048 20 10 GBCDMN O=C(CN1C(=O)CSC1=S)NC12CC(C(=O)NCc3cnc[nH]3)(C1)C2 ZINC001271841351 1073606219 /nfs/dbraw/zinc/60/62/19/1073606219.db2.gz KLCYGGDRWVAKKP-UHFFFAOYSA-N 0 1 379.467 -0.075 20 10 GBCDMN COCCN(C)C(=O)c1[nH]nc2c1CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001271841418 1073606350 /nfs/dbraw/zinc/60/63/50/1073606350.db2.gz LLDSUGPRZNFGGZ-UHFFFAOYSA-N 0 1 397.482 -0.169 20 10 GBCDMN O=C(CN1C(=O)CSC1=S)N1C[C@H]2C[C@@]2(C(=O)NCc2cnc[nH]2)C1 ZINC001271841534 1073606375 /nfs/dbraw/zinc/60/63/75/1073606375.db2.gz NULIYCJZVSWGDN-RFAUZJTJSA-N 0 1 379.467 -0.265 20 10 GBCDMN O=C(CN1C(=O)CSC1=S)N1CC2(C[C@H]2C(=O)NCc2cnc[nH]2)C1 ZINC001271841788 1073606384 /nfs/dbraw/zinc/60/63/84/1073606384.db2.gz SRZICIJOOGOIGN-JTQLQIEISA-N 0 1 379.467 -0.265 20 10 GBCDMN O=C(CN1C(=O)CSC1=S)N1CC2(C[C@@H]2C(=O)NCc2cnc[nH]2)C1 ZINC001271841789 1073606445 /nfs/dbraw/zinc/60/64/45/1073606445.db2.gz SRZICIJOOGOIGN-SNVBAGLBSA-N 0 1 379.467 -0.265 20 10 GBCDMN O=C(CN1C(=O)CSC1=S)N1CC[C@H]2C[C@]21C(=O)NCc1cnc[nH]1 ZINC001271841857 1073606087 /nfs/dbraw/zinc/60/60/87/1073606087.db2.gz UTODGRKEFNBWPC-BJOHPYRUSA-N 0 1 379.467 -0.123 20 10 GBCDMN O=C(CN1C(=O)CSC1=S)N1CC[C@@H]2C[C@@]21C(=O)NCc1cnc[nH]1 ZINC001271841859 1073606278 /nfs/dbraw/zinc/60/62/78/1073606278.db2.gz UTODGRKEFNBWPC-PSLIRLAXSA-N 0 1 379.467 -0.123 20 10 GBCDMN CC(C)(C(N)=O)C(=O)NCCC1=CCN(c2ccnc(-c3nn[nH]n3)n2)CC1 ZINC001573787795 949186469 /nfs/dbraw/zinc/18/64/69/949186469.db2.gz AQWWXIFFYLFSCK-UHFFFAOYSA-N 0 1 385.432 -0.189 20 10 GBCDMN COc1ccc(N2CCN(C[C@H](O)C[N@H+]3C[C@H](O)C[C@H](C(=O)[O-])C3)CC2)cc1 ZINC001599585172 993603780 /nfs/dbraw/zinc/60/37/80/993603780.db2.gz OANKMFKXQZWFQA-JQHSSLGASA-N 0 1 393.484 -0.055 20 10 GBCDMN COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3C[C@H](C(=O)[O-])C[C@H](O)C3)CC2)cc1 ZINC001599585173 993603641 /nfs/dbraw/zinc/60/36/41/993603641.db2.gz OANKMFKXQZWFQA-NJAFHUGGSA-N 0 1 393.484 -0.055 20 10 GBCDMN COc1ccc(N2CCN(C[C@H](O)C[N@H+]3C[C@H](O)C[C@@H](C(=O)[O-])C3)CC2)cc1 ZINC001599585174 993603362 /nfs/dbraw/zinc/60/33/62/993603362.db2.gz OANKMFKXQZWFQA-NXHRZFHOSA-N 0 1 393.484 -0.055 20 10 GBCDMN COc1ccc(N2CCN(C[C@H](O)C[N@H+]3C[C@@H](O)C[C@H](C(=O)[O-])C3)CC2)cc1 ZINC001599585175 993603724 /nfs/dbraw/zinc/60/37/24/993603724.db2.gz OANKMFKXQZWFQA-SZMVWBNQSA-N 0 1 393.484 -0.055 20 10 GBCDMN COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1 ZINC001599585535 993608296 /nfs/dbraw/zinc/60/82/96/993608296.db2.gz UOVPUVMRSHVVGK-NUJGCVRESA-N 0 1 379.457 -0.302 20 10 GBCDMN COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1 ZINC001599585624 993609250 /nfs/dbraw/zinc/60/92/50/993609250.db2.gz UOVPUVMRSHVVGK-RYRKJORJSA-N 0 1 379.457 -0.302 20 10 GBCDMN CN1CCN(c2ccc(CNC(=O)Cn3cc(S(N)(=O)=O)cn3)cc2)CC1 ZINC001636779436 1071099929 /nfs/dbraw/zinc/09/99/29/1071099929.db2.gz HFXNNEGXLUVACM-UHFFFAOYSA-N 0 1 392.485 -0.401 20 10 GBCDMN O=C(NCCN1CC[C@H](O)C1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001636796901 1071101157 /nfs/dbraw/zinc/10/11/57/1071101157.db2.gz SNBFDGJVJALKAP-KRWDZBQOSA-N 0 1 396.513 -0.213 20 10 GBCDMN CN1CCN(c2ccc(CNC(=O)NCCOCCS(N)(=O)=O)cc2)CC1 ZINC001673448765 1071817658 /nfs/dbraw/zinc/81/76/58/1071817658.db2.gz MKZFOKQJFLOAKL-UHFFFAOYSA-N 0 1 399.517 -0.457 20 10 GBCDMN CN1CCN(c2ccc(CNC(=O)NC[C@H](O)CS(C)(=O)=O)cc2)CC1 ZINC001683701842 1071959574 /nfs/dbraw/zinc/95/95/74/1071959574.db2.gz NDUZGVFQWJRKMC-INIZCTEOSA-N 0 1 384.502 -0.357 20 10 GBCDMN CN1CCN(c2ccc(CNC(=O)NC[C@@H](O)CS(C)(=O)=O)cc2)CC1 ZINC001683701843 1071959626 /nfs/dbraw/zinc/95/96/26/1071959626.db2.gz NDUZGVFQWJRKMC-MRXNPFEDSA-N 0 1 384.502 -0.357 20 10 GBCDMN