smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)Cn1cnc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)n1 ZINC000443363770 1075712354 /nfs/dbraw/zinc/71/23/54/1075712354.db2.gz DBPIEGNYHQBIMC-UHFFFAOYSA-N 0 2 400.214 0.886 20 30 HCEDLN CN(C)C(=O)Cn1cnc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)n1 ZINC000443369707 1075728342 /nfs/dbraw/zinc/72/83/42/1075728342.db2.gz ZSYCZJLWJWMNPX-UHFFFAOYSA-N 0 2 413.257 0.801 20 30 HCEDLN Cn1ccnc1[C@H]1CCCN(C(=O)C(=O)N=c2ncn(Cc3ccc(C#N)cc3)[nH]2)C1 ZINC000447352882 1079066406 /nfs/dbraw/zinc/06/64/06/1079066406.db2.gz CNGLJJQGRPUGEX-KRWDZBQOSA-N 0 2 418.461 0.698 20 30 HCEDLN Cn1ccnc1[C@@H]1CCCN(C(=O)C(=O)N=c2ncn(Cc3ccc(C#N)cc3)[nH]2)C1 ZINC000447352883 1079066513 /nfs/dbraw/zinc/06/65/13/1079066513.db2.gz CNGLJJQGRPUGEX-QGZVFWFLSA-N 0 2 418.461 0.698 20 30 HCEDLN CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cnn(-c3ncccc3C#N)c2)c1 ZINC000460761193 1077270073 /nfs/dbraw/zinc/27/00/73/1077270073.db2.gz VRDMIRZDYKMPNG-UHFFFAOYSA-N 0 2 418.460 0.848 20 30 HCEDLN N#Cc1cccnc1-n1cc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cn1 ZINC000460762745 1077270128 /nfs/dbraw/zinc/27/01/28/1077270128.db2.gz IJIUQSCBNQAKMH-UHFFFAOYSA-N 0 2 404.433 0.587 20 30 HCEDLN CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2cnn(-c3ncccc3C#N)c2)cc1 ZINC000460763474 1077270149 /nfs/dbraw/zinc/27/01/49/1077270149.db2.gz QLPWBWXMHLTUDL-UHFFFAOYSA-N 0 2 418.460 0.848 20 30 HCEDLN N#Cc1cccnc1-n1cc(NS(=O)(=O)c2ccccc2S(N)(=O)=O)cn1 ZINC000460766368 1077270165 /nfs/dbraw/zinc/27/01/65/1077270165.db2.gz CNQNEIFLYZZXQH-UHFFFAOYSA-N 0 2 404.433 0.587 20 30 HCEDLN C=CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC)cn2)c1 ZINC000462365606 1075373236 /nfs/dbraw/zinc/37/32/36/1075373236.db2.gz MKCHJYQZJRLVKA-UHFFFAOYSA-N 0 2 410.477 0.706 20 30 HCEDLN COC(=O)Cn1cc(S(=O)(=O)Nc2ccccc2-n2ncc(C#N)c2N)cn1 ZINC000462379952 1075374359 /nfs/dbraw/zinc/37/43/59/1075374359.db2.gz IYMKJONNEHATAV-UHFFFAOYSA-N 0 2 401.408 0.496 20 30 HCEDLN C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000465417647 1077566289 /nfs/dbraw/zinc/56/62/89/1077566289.db2.gz PHSJVOCXAFTJFO-LLVKDONJSA-N 0 2 414.495 0.595 20 30 HCEDLN C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000465417648 1077566449 /nfs/dbraw/zinc/56/64/49/1077566449.db2.gz PHSJVOCXAFTJFO-NSHDSACASA-N 0 2 414.495 0.595 20 30 HCEDLN Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NS(=O)(=O)c2ccc(C#N)nc2)c1 ZINC000534972330 1074741416 /nfs/dbraw/zinc/74/14/16/1074741416.db2.gz NFDVWQKTNUGETG-UHFFFAOYSA-N 0 2 418.460 0.896 20 30 HCEDLN COc1ccc(NS(=O)(=O)c2cncc(C#N)c2)c(N2CCN(C(C)=O)CC2)n1 ZINC000555139288 1081288992 /nfs/dbraw/zinc/28/89/92/1081288992.db2.gz AWQBMUNGMZKIPK-UHFFFAOYSA-N 0 2 416.463 0.826 20 30 HCEDLN C=CCn1c(=O)[nH]nc1S(=O)(=O)CC(=O)NCc1cccc(C(=O)NC2CC2)c1 ZINC000556410217 1078716906 /nfs/dbraw/zinc/71/69/06/1078716906.db2.gz ICLGIFFKPJUIST-UHFFFAOYSA-N 0 2 419.463 0.152 20 30 HCEDLN C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cnn(CC(=O)NCCOC)c2)c1 ZINC000607617366 1074340443 /nfs/dbraw/zinc/34/04/43/1074340443.db2.gz RQOLIQBVXWRVOS-UHFFFAOYSA-N 0 2 421.479 0.362 20 30 HCEDLN C=CCn1c(=O)[nH]nc1S(=O)(=O)CC(=O)N[C@H](C)c1cc(OC)ccc1OC ZINC000671193844 1079106877 /nfs/dbraw/zinc/10/68/77/1079106877.db2.gz DPDKRSCXXDAXMQ-LLVKDONJSA-N 0 2 410.452 0.838 20 30 HCEDLN C=CCn1c(=O)[nH]nc1S(=O)(=O)CC(=O)N[C@@H](C)c1cc(OC)ccc1OC ZINC000671193845 1079106839 /nfs/dbraw/zinc/10/68/39/1079106839.db2.gz DPDKRSCXXDAXMQ-NSHDSACASA-N 0 2 410.452 0.838 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(C(N)=O)cc2)N(CCc2ccnn2C)C1=O ZINC000762416995 1077847669 /nfs/dbraw/zinc/84/76/69/1077847669.db2.gz DVGYCGDZFGAPLO-HNNXBMFYSA-N 0 2 414.491 0.829 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(C(N)=O)cc2)N(CCc2ccnn2C)C1=O ZINC000762416999 1077847636 /nfs/dbraw/zinc/84/76/36/1077847636.db2.gz DVGYCGDZFGAPLO-OAHLLOKOSA-N 0 2 414.491 0.829 20 30 HCEDLN C=CCn1c(=O)c2ccc(C(=O)NCCCN3CCNC(=O)C3)cc2[nH]c1=S ZINC000763236321 1078038623 /nfs/dbraw/zinc/03/86/23/1078038623.db2.gz WQZNNNZJCAOGNG-UHFFFAOYSA-N 0 2 401.492 0.423 20 30 HCEDLN C=CCn1c(=O)c2ccc(C(=O)N(CCO)CCN3CCOCC3)cc2[nH]c1=S ZINC000763237467 1078038765 /nfs/dbraw/zinc/03/87/65/1078038765.db2.gz VGUHJFBXXJHHQF-UHFFFAOYSA-N 0 2 418.519 0.638 20 30 HCEDLN CCN=c1nc2[n-]nc(SCC(=O)Nc3cc(CC#N)ccn3)n2c(NCC)[nH+]1 ZINC000764209203 1079319897 /nfs/dbraw/zinc/31/98/97/1079319897.db2.gz NPDWWSFYSOZQOS-UHFFFAOYSA-N 0 2 412.483 0.997 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(C(N)=O)cc2)N(Cc2ccn(C)n2)C1=O ZINC000765547784 1079475136 /nfs/dbraw/zinc/47/51/36/1079475136.db2.gz PLVUFCYTWQSDIF-AWEZNQCLSA-N 0 2 400.464 0.787 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(C(N)=O)cc2)N(Cc2ccn(C)n2)C1=O ZINC000765547784 1079475135 /nfs/dbraw/zinc/47/51/35/1079475135.db2.gz PLVUFCYTWQSDIF-AWEZNQCLSA-N 0 2 400.464 0.787 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(C(N)=O)cc2)N(Cc2ccn(C)n2)C1=O ZINC000765547785 1079475197 /nfs/dbraw/zinc/47/51/97/1079475197.db2.gz PLVUFCYTWQSDIF-CQSZACIVSA-N 0 2 400.464 0.787 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(C(N)=O)cc2)N(Cc2ccn(C)n2)C1=O ZINC000765547785 1079475194 /nfs/dbraw/zinc/47/51/94/1079475194.db2.gz PLVUFCYTWQSDIF-CQSZACIVSA-N 0 2 400.464 0.787 20 30 HCEDLN C=CCn1c(=O)c2ccc(C(=O)NC[C@H](O)CN3CCOCC3)cc2[nH]c1=S ZINC000914536798 1077664327 /nfs/dbraw/zinc/66/43/27/1077664327.db2.gz CMFIXHZXMKOJSY-AWEZNQCLSA-N 0 2 404.492 0.294 20 30 HCEDLN C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](O)CN3CCOCC3)cc2[nH]c1=S ZINC000914536800 1077664289 /nfs/dbraw/zinc/66/42/89/1077664289.db2.gz CMFIXHZXMKOJSY-CQSZACIVSA-N 0 2 404.492 0.294 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2ccccc2F)N(CCCNS(C)(=O)=O)C1=O ZINC000914541591 1077667310 /nfs/dbraw/zinc/66/73/10/1077667310.db2.gz XCNUHAUVRLRHMM-CYBMUJFWSA-N 0 2 416.500 0.833 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccccc2F)N(CCCNS(C)(=O)=O)C1=O ZINC000914541591 1077667306 /nfs/dbraw/zinc/66/73/06/1077667306.db2.gz XCNUHAUVRLRHMM-CYBMUJFWSA-N 0 2 416.500 0.833 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2ccccc2F)N(CCCNS(C)(=O)=O)C1=O ZINC000914541592 1077667290 /nfs/dbraw/zinc/66/72/90/1077667290.db2.gz XCNUHAUVRLRHMM-ZDUSSCGKSA-N 0 2 416.500 0.833 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccccc2F)N(CCCNS(C)(=O)=O)C1=O ZINC000914541592 1077667284 /nfs/dbraw/zinc/66/72/84/1077667284.db2.gz XCNUHAUVRLRHMM-ZDUSSCGKSA-N 0 2 416.500 0.833 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(F)cc2)N(CCCNS(C)(=O)=O)C1=O ZINC000914548392 1077665721 /nfs/dbraw/zinc/66/57/21/1077665721.db2.gz HAYWCYNXTCYIOC-CYBMUJFWSA-N 0 2 416.500 0.833 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(F)cc2)N(CCCNS(C)(=O)=O)C1=O ZINC000914548393 1077665608 /nfs/dbraw/zinc/66/56/08/1077665608.db2.gz HAYWCYNXTCYIOC-ZDUSSCGKSA-N 0 2 416.500 0.833 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)cc2)N(CC(=O)NCCOC)C1=O ZINC000914549292 1077666102 /nfs/dbraw/zinc/66/61/02/1077666102.db2.gz BFIUVXHMCWNBEE-AWEZNQCLSA-N 0 2 408.480 0.525 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(OC)cc2)N(CC(=O)NCCOC)C1=O ZINC000914549292 1077666098 /nfs/dbraw/zinc/66/60/98/1077666098.db2.gz BFIUVXHMCWNBEE-AWEZNQCLSA-N 0 2 408.480 0.525 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(OC)cc2)N(CC(=O)NCCOC)C1=O ZINC000914549293 1077666003 /nfs/dbraw/zinc/66/60/03/1077666003.db2.gz BFIUVXHMCWNBEE-CQSZACIVSA-N 0 2 408.480 0.525 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(OC)cc2)N(CC(=O)NCCOC)C1=O ZINC000914549293 1077665986 /nfs/dbraw/zinc/66/59/86/1077665986.db2.gz BFIUVXHMCWNBEE-CQSZACIVSA-N 0 2 408.480 0.525 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(OC)cc2)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000914550257 1077666535 /nfs/dbraw/zinc/66/65/35/1077666535.db2.gz NNTJLYOAYUKWDJ-GXTWGEPZSA-N 0 2 411.505 0.950 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(OC)cc2)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000914550257 1077666530 /nfs/dbraw/zinc/66/65/30/1077666530.db2.gz NNTJLYOAYUKWDJ-GXTWGEPZSA-N 0 2 411.505 0.950 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)cc2)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000914550267 1077666627 /nfs/dbraw/zinc/66/66/27/1077666627.db2.gz NNTJLYOAYUKWDJ-JSGCOSHPSA-N 0 2 411.505 0.950 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(OC)cc2)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000914550267 1077666624 /nfs/dbraw/zinc/66/66/24/1077666624.db2.gz NNTJLYOAYUKWDJ-JSGCOSHPSA-N 0 2 411.505 0.950 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)cc2)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000914550269 1077666619 /nfs/dbraw/zinc/66/66/19/1077666619.db2.gz NNTJLYOAYUKWDJ-OCCSQVGLSA-N 0 2 411.505 0.950 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(OC)cc2)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000914550269 1077666614 /nfs/dbraw/zinc/66/66/14/1077666614.db2.gz NNTJLYOAYUKWDJ-OCCSQVGLSA-N 0 2 411.505 0.950 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(OC)cc2)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000914550271 1077666494 /nfs/dbraw/zinc/66/64/94/1077666494.db2.gz NNTJLYOAYUKWDJ-TZMCWYRMSA-N 0 2 411.505 0.950 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(OC)cc2)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000914550271 1077666487 /nfs/dbraw/zinc/66/64/87/1077666487.db2.gz NNTJLYOAYUKWDJ-TZMCWYRMSA-N 0 2 411.505 0.950 20 30 HCEDLN CCOc1ccc(N=C2S[C@@H](CC(=O)NC)C(=O)N2CC(=O)NCCOC)cc1 ZINC000914550654 1077666586 /nfs/dbraw/zinc/66/65/86/1077666586.db2.gz RDZPGOSYFAUEDK-HNNXBMFYSA-N 0 2 422.507 0.916 20 30 HCEDLN CCOc1ccc(N=C2SC(CC(=O)NC)C(=O)N2CC(=O)NCCOC)cc1 ZINC000914550654 1077666581 /nfs/dbraw/zinc/66/65/81/1077666581.db2.gz RDZPGOSYFAUEDK-HNNXBMFYSA-N 0 2 422.507 0.916 20 30 HCEDLN CCOc1ccc(N=C2S[C@H](CC(=O)NC)C(=O)N2CC(=O)NCCOC)cc1 ZINC000914550656 1077666577 /nfs/dbraw/zinc/66/65/77/1077666577.db2.gz RDZPGOSYFAUEDK-OAHLLOKOSA-N 0 2 422.507 0.916 20 30 HCEDLN CCOc1ccc(N=C2SC(CC(=O)NC)C(=O)N2CC(=O)NCCOC)cc1 ZINC000914550656 1077666570 /nfs/dbraw/zinc/66/65/70/1077666570.db2.gz RDZPGOSYFAUEDK-OAHLLOKOSA-N 0 2 422.507 0.916 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(C)c(F)c2)N(CC(=O)NCCOC)C1=O ZINC000914552542 1077669781 /nfs/dbraw/zinc/66/97/81/1077669781.db2.gz CVSMGPBYYNMXJW-AWEZNQCLSA-N 0 2 410.471 0.964 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(C)c(F)c2)N(CC(=O)NCCOC)C1=O ZINC000914552542 1077669778 /nfs/dbraw/zinc/66/97/78/1077669778.db2.gz CVSMGPBYYNMXJW-AWEZNQCLSA-N 0 2 410.471 0.964 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(C)c(F)c2)N(CC(=O)NCCOC)C1=O ZINC000914552543 1077669668 /nfs/dbraw/zinc/66/96/68/1077669668.db2.gz CVSMGPBYYNMXJW-CQSZACIVSA-N 0 2 410.471 0.964 20 30 HCEDLN CNC(=O)CC1SC(=Nc2ccc(C)c(F)c2)N(CC(=O)NCCOC)C1=O ZINC000914552543 1077669663 /nfs/dbraw/zinc/66/96/63/1077669663.db2.gz CVSMGPBYYNMXJW-CQSZACIVSA-N 0 2 410.471 0.964 20 30 HCEDLN CNC(=O)C[C@@H]1SC(=Nc2cccc(NC(C)=O)c2)N(CCNC(C)=O)C1=O ZINC000914555855 1077670307 /nfs/dbraw/zinc/67/03/07/1077670307.db2.gz NCIIJWYPUCRZJR-HNNXBMFYSA-N 0 2 405.480 0.849 20 30 HCEDLN CNC(=O)CC1SC(=Nc2cccc(NC(C)=O)c2)N(CCNC(C)=O)C1=O ZINC000914555855 1077670295 /nfs/dbraw/zinc/67/02/95/1077670295.db2.gz NCIIJWYPUCRZJR-HNNXBMFYSA-N 0 2 405.480 0.849 20 30 HCEDLN CNC(=O)C[C@H]1SC(=Nc2cccc(NC(C)=O)c2)N(CCNC(C)=O)C1=O ZINC000914555856 1077670370 /nfs/dbraw/zinc/67/03/70/1077670370.db2.gz NCIIJWYPUCRZJR-OAHLLOKOSA-N 0 2 405.480 0.849 20 30 HCEDLN CNC(=O)CC1SC(=Nc2cccc(NC(C)=O)c2)N(CCNC(C)=O)C1=O ZINC000914555856 1077670364 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