smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCCNC(=O)Cn3ncn(C)c3=O)CC2)cc1 ZINC000179396906 1072677918 /nfs/dbraw/zinc/67/79/18/1072677918.db2.gz VJWXKHUNUPWCOI-UHFFFAOYSA-N 1 0 388.472 -0.081 20 10 GBCDRO COc1cc(O)c(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1OC ZINC000271851363 1072363958 /nfs/dbraw/zinc/36/39/58/1072363958.db2.gz IRKQPUZDALSEGD-KBPBESRZSA-N 1 0 386.470 -0.003 20 10 GBCDRO COc1cc(O)c(C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1OC ZINC000271851365 1072363698 /nfs/dbraw/zinc/36/36/98/1072363698.db2.gz IRKQPUZDALSEGD-KGLIPLIRSA-N 1 0 386.470 -0.003 20 10 GBCDRO COc1cc(O)c(C[NH2+][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1OC ZINC000271851367 1072364512 /nfs/dbraw/zinc/36/45/12/1072364512.db2.gz IRKQPUZDALSEGD-UONOGXRCSA-N 1 0 386.470 -0.003 20 10 GBCDRO COc1cc(O)c(C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1OC ZINC000271851369 1072363681 /nfs/dbraw/zinc/36/36/81/1072363681.db2.gz IRKQPUZDALSEGD-ZIAGYGMSSA-N 1 0 386.470 -0.003 20 10 GBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)NCC(=O)N(C)C)cc2F)CC1 ZINC000275640903 1072332130 /nfs/dbraw/zinc/33/21/30/1072332130.db2.gz SANWJPMFBDEWTB-UHFFFAOYSA-N 1 0 393.463 -0.212 20 10 GBCDRO CN(C)c1ccc([C@@H]([NH3+])CNS(=O)(=O)CCCS(=O)(=O)N(C)C)cc1 ZINC000842784891 638045968 /nfs/dbraw/zinc/04/59/68/638045968.db2.gz NJJMPLLADKEUAL-HNNXBMFYSA-N 1 0 392.547 -0.047 20 10 GBCDRO CN(C)c1ccc([C@H]([NH3+])CNS(=O)(=O)CCCS(=O)(=O)N(C)C)cc1 ZINC000842784893 638045727 /nfs/dbraw/zinc/04/57/27/638045727.db2.gz NJJMPLLADKEUAL-OAHLLOKOSA-N 1 0 392.547 -0.047 20 10 GBCDRO CCS(=O)(=O)NCCS(=O)(=O)NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000842785462 638045766 /nfs/dbraw/zinc/04/57/66/638045766.db2.gz RKKMRAVQXCPSNS-AWEZNQCLSA-N 1 0 378.520 -0.389 20 10 GBCDRO CCS(=O)(=O)NCCS(=O)(=O)NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000842785463 638045862 /nfs/dbraw/zinc/04/58/62/638045862.db2.gz RKKMRAVQXCPSNS-CQSZACIVSA-N 1 0 378.520 -0.389 20 10 GBCDRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)CCS(C)(=O)=O)cc2)CC1 ZINC000882663839 638311776 /nfs/dbraw/zinc/31/17/76/638311776.db2.gz CGLRXXFXUCSSQX-UHFFFAOYSA-N 1 0 375.516 -0.098 20 10 GBCDRO CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)C(=O)N(C)C2=O)[NH+](C)C)cc1 ZINC000891254552 1072448982 /nfs/dbraw/zinc/44/89/82/1072448982.db2.gz ZLCHGNZZFCKZEB-AWEZNQCLSA-N 1 0 375.429 -0.108 20 10 GBCDRO CN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)C(=O)N(C)C2=O)[NH+](C)C)cc1 ZINC000891254565 1072449114 /nfs/dbraw/zinc/44/91/14/1072449114.db2.gz ZLCHGNZZFCKZEB-CQSZACIVSA-N 1 0 375.429 -0.108 20 10 GBCDRO COc1ccc(N2CCN(C(=O)NCC(=O)N3CC[NH2+]CC3)CC2)c(OC)c1 ZINC000891970204 1072273556 /nfs/dbraw/zinc/27/35/56/1072273556.db2.gz IVONTCYHXOZEPU-UHFFFAOYSA-N 1 0 391.472 -0.033 20 10 GBCDRO C[NH+]1CCN(c2ccc(CNC(=O)C(=O)NCCS(C)(=O)=O)cc2)CC1 ZINC000897477049 1073948561 /nfs/dbraw/zinc/94/85/61/1073948561.db2.gz GZKVCAMVZIITLK-UHFFFAOYSA-N 1 0 382.486 -0.785 20 10 GBCDRO C[NH+]1CCN(c2ccc(CNC(=S)NCCNS(C)(=O)=O)cc2)CC1 ZINC000905529142 637441701 /nfs/dbraw/zinc/44/17/01/637441701.db2.gz KIKWHQBJQXCBGY-UHFFFAOYSA-N 1 0 385.559 -0.048 20 10 GBCDRO O=S(=O)(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)N1CC[NH2+]CC1 ZINC000923604517 638273548 /nfs/dbraw/zinc/27/35/48/638273548.db2.gz WZCOSVTZEFTARO-UHFFFAOYSA-N 1 0 388.515 -0.839 20 10 GBCDRO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2C[C@@H](O)[C@H](CO)C2)[NH+](C)C)cc1 ZINC000934321553 1072318132 /nfs/dbraw/zinc/31/81/32/1072318132.db2.gz DCLUBNCPMKBTKQ-BHYGNILZSA-N 1 0 378.473 -0.717 20 10 GBCDRO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2C[C@H](CO)[C@H](O)C2)[NH+](C)C)cc1 ZINC000934321554 1072318049 /nfs/dbraw/zinc/31/80/49/1072318049.db2.gz DCLUBNCPMKBTKQ-HYVNUMGLSA-N 1 0 378.473 -0.717 20 10 GBCDRO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2C[C@H](O)[C@@H](CO)C2)[NH+](C)C)cc1 ZINC000934321555 1072318233 /nfs/dbraw/zinc/31/82/33/1072318233.db2.gz DCLUBNCPMKBTKQ-PVAVHDDUSA-N 1 0 378.473 -0.717 20 10 GBCDRO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2C[C@H](O)[C@H](CO)C2)[NH+](C)C)cc1 ZINC000934321556 1072318206 /nfs/dbraw/zinc/31/82/06/1072318206.db2.gz DCLUBNCPMKBTKQ-XIRDDKMYSA-N 1 0 378.473 -0.717 20 10 GBCDRO C[N@@H+]1C[C@H]2C(=O)NC3(CCN(C(=O)CN4C(=O)CSC4=S)CC3)[C@@H]2C1 ZINC001269897965 1072662402 /nfs/dbraw/zinc/66/24/02/1072662402.db2.gz LLVJDZMWZLZKFP-GHMZBOCLSA-N 1 0 382.511 -0.485 20 10 GBCDRO C[N@@H+]1C[C@@H]2C(=O)NC3(CCN(C(=O)CN4C(=O)CSC4=S)CC3)[C@H]2C1 ZINC001269897966 1072662627 /nfs/dbraw/zinc/66/26/27/1072662627.db2.gz LLVJDZMWZLZKFP-QWRGUYRKSA-N 1 0 382.511 -0.485 20 10 GBCDRO C[NH+](C)CCN1CC[C@@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1=O ZINC001270044581 1072728872 /nfs/dbraw/zinc/72/88/72/1072728872.db2.gz CYRGDGRJAKFUCI-INIZCTEOSA-N 1 0 384.527 -0.141 20 10 GBCDRO C[NH+](C)CCN1CC[C@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1=O ZINC001270044582 1072729286 /nfs/dbraw/zinc/72/92/86/1072729286.db2.gz CYRGDGRJAKFUCI-MRXNPFEDSA-N 1 0 384.527 -0.141 20 10 GBCDRO CN(C)C(=O)[C@@H]1CN(C(=O)CN2C(=O)CSC2=S)C[C@H]1c1cn(C)cn1 ZINC001271840946 1073605183 /nfs/dbraw/zinc/60/51/83/1073605183.db2.gz DFHLAXHGYZXLCB-GHMZBOCLSA-N 1 0 395.510 -0.089 20 10 GBCDRO C[NH+]1CCC(NC(=O)[C@H]2CC23CN(C(=O)CN2C(=O)CSC2=S)C3)CC1 ZINC001271841837 1073606292 /nfs/dbraw/zinc/60/62/92/1073606292.db2.gz UIAGCXSCRWSQCC-GFCCVEGCSA-N 1 0 396.538 -0.094 20 10 GBCDRO C[NH+]1CCC(NC(=O)[C@@H]2CC23CN(C(=O)CN2C(=O)CSC2=S)C3)CC1 ZINC001271841838 1073606141 /nfs/dbraw/zinc/60/61/41/1073606141.db2.gz UIAGCXSCRWSQCC-LBPRGKRZSA-N 1 0 396.538 -0.094 20 10 GBCDRO C[NH+]1CCC(NC(=O)[C@@]23C[C@@H]2CN(C(=O)CN2C(=O)CSC2=S)C3)CC1 ZINC001271842008 1073607117 /nfs/dbraw/zinc/60/71/17/1073607117.db2.gz WSCXEOXPMJIJBS-PIGZYNQJSA-N 1 0 396.538 -0.094 20 10 GBCDRO COc1ccc(N2CCN(CCNC(=O)N(C)CCS(N)(=O)=O)CC2)cc1 ZINC001630452025 1070871171 /nfs/dbraw/zinc/87/11/71/1070871171.db2.gz UMLIRLMATPLADZ-UHFFFAOYSA-N 1 0 399.517 -0.253 20 10 GBCDRO C[NH+]1CCN(c2ccc(CNC(=O)Cn3cc(S(N)(=O)=O)cn3)cc2)CC1 ZINC001636779436 1071099921 /nfs/dbraw/zinc/09/99/21/1071099921.db2.gz HFXNNEGXLUVACM-UHFFFAOYSA-N 1 0 392.485 -0.401 20 10 GBCDRO O=C(NCC[N@H+]1CC[C@H](O)C1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001636796901 1071101146 /nfs/dbraw/zinc/10/11/46/1071101146.db2.gz SNBFDGJVJALKAP-KRWDZBQOSA-N 1 0 396.513 -0.213 20 10 GBCDRO C[NH+]1CCN(c2ccc(CNC(=O)NCCOCCS(N)(=O)=O)cc2)CC1 ZINC001673448765 1071817648 /nfs/dbraw/zinc/81/76/48/1071817648.db2.gz MKZFOKQJFLOAKL-UHFFFAOYSA-N 1 0 399.517 -0.457 20 10 GBCDRO CN(C)c1ccc([C@H](CNC(=O)N2CCN(CC(N)=O)C(=O)C2)[NH+](C)C)cc1 ZINC001676653741 1071854705 /nfs/dbraw/zinc/85/47/05/1071854705.db2.gz WGFGOJHINXVODC-INIZCTEOSA-N 1 0 390.488 -0.306 20 10 GBCDRO CN(C)c1ccc([C@@H](CNC(=O)N2CCN(CC(N)=O)C(=O)C2)[NH+](C)C)cc1 ZINC001676653742 1071855341 /nfs/dbraw/zinc/85/53/41/1071855341.db2.gz WGFGOJHINXVODC-MRXNPFEDSA-N 1 0 390.488 -0.306 20 10 GBCDRO C[NH+]1CCN(c2ccc(CNC(=O)NC[C@H](O)CS(C)(=O)=O)cc2)CC1 ZINC001683701842 1071959568 /nfs/dbraw/zinc/95/95/68/1071959568.db2.gz NDUZGVFQWJRKMC-INIZCTEOSA-N 1 0 384.502 -0.357 20 10 GBCDRO C[NH+]1CCN(c2ccc(CNC(=O)NC[C@@H](O)CS(C)(=O)=O)cc2)CC1 ZINC001683701843 1071959619 /nfs/dbraw/zinc/95/96/19/1071959619.db2.gz NDUZGVFQWJRKMC-MRXNPFEDSA-N 1 0 384.502 -0.357 20 10 GBCDRO