smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@H](C)c1nc(C)c(C(=O)[C@@H](C#N)c2nc3cccc(C)c3[nH]2)s1 ZINC000429608003 945068889 /nfs/dbraw/zinc/06/88/89/945068889.db2.gz WNMOOGNVBKOMSX-VXGBXAGGSA-N 0 2 354.435 3.834 20 30 FHEDLN CCSCc1cccc(NS(=O)(=O)c2ccc(C#N)cc2F)c1 ZINC000583056631 937083730 /nfs/dbraw/zinc/08/37/30/937083730.db2.gz QJKGPCLYCQUKJK-UHFFFAOYSA-N 0 2 350.440 3.751 20 30 FHEDLN CN(C)c1ncc(C(=O)[C@H](C#N)c2cc(C(F)(F)F)ccn2)cc1Cl ZINC000654996560 927792246 /nfs/dbraw/zinc/79/22/46/927792246.db2.gz ZQPGSKABSLCWFF-LLVKDONJSA-N 0 2 368.746 3.705 20 30 FHEDLN C[C@H]1CCCC1N=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000748081176 928582233 /nfs/dbraw/zinc/58/22/33/928582233.db2.gz KCFDVXLMKMJKHE-NSHDSACASA-N 0 2 350.469 3.532 20 30 FHEDLN CC(N=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCCC1 ZINC000748085714 928871109 /nfs/dbraw/zinc/87/11/09/928871109.db2.gz MOYAMHFHGZPZRE-UHFFFAOYSA-N 0 2 364.496 3.922 20 30 FHEDLN N#Cc1ccc(S(=O)(=O)Nc2nc3c(cccc3Cl)s2)c(F)c1 ZINC000580024648 929916651 /nfs/dbraw/zinc/91/66/51/929916651.db2.gz LVKWMDMUIVLMTE-UHFFFAOYSA-N 0 2 367.814 3.761 20 30 FHEDLN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc([N+](=O)[O-])c(O)c3)S2)c(C)c1 ZINC000748147099 930259623 /nfs/dbraw/zinc/25/96/23/930259623.db2.gz DQIHWWIIVWWRRF-SXGWCWSVSA-N 0 2 369.402 3.809 20 30 FHEDLN CCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc([N+](=O)[O-])c(O)c1)CO2 ZINC000748148736 930265741 /nfs/dbraw/zinc/26/57/41/930265741.db2.gz XAWLZLBCZWQICL-MDWZMJQESA-N 0 2 355.346 3.748 20 30 FHEDLN N#CC(C(=O)CCOC1CCOCC1)c1nc2cc(Cl)ccc2s1 ZINC000175947818 930701328 /nfs/dbraw/zinc/70/13/28/930701328.db2.gz PRXBBHLNWKFPKA-CYBMUJFWSA-N 0 2 364.854 3.712 20 30 FHEDLN N#C[C@H](C(=O)CCOC1CCOCC1)c1nc2cc(Cl)ccc2s1 ZINC000175947818 930701334 /nfs/dbraw/zinc/70/13/34/930701334.db2.gz PRXBBHLNWKFPKA-CYBMUJFWSA-N 0 2 364.854 3.712 20 30 FHEDLN CSc1[nH]c(=O)c(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1C#N ZINC000134300671 931030829 /nfs/dbraw/zinc/03/08/29/931030829.db2.gz KJORXLLJXPSCJR-UHFFFAOYSA-N 0 2 367.352 3.548 20 30 FHEDLN Cc1cc(C(=O)C(C#N)c2ncc(C(C)(C)C)s2)c2cnn(C)c2n1 ZINC000430592103 931995633 /nfs/dbraw/zinc/99/56/33/931995633.db2.gz CBKOHRNCOXYXRU-LBPRGKRZSA-N 0 2 353.451 3.521 20 30 FHEDLN CCc1ccc2nc(NS(=O)(=O)c3ccc(C#N)cc3F)sc2c1 ZINC000535655499 933476755 /nfs/dbraw/zinc/47/67/55/933476755.db2.gz RTKBZSSGQBZACT-UHFFFAOYSA-N 0 2 361.423 3.670 20 30 FHEDLN Cc1cc(S(=O)(=O)Nc2nc(C)c(SCC#N)s2)sc1C ZINC000091050788 934051702 /nfs/dbraw/zinc/05/17/02/934051702.db2.gz DXTWLWCLSUZWIL-UHFFFAOYSA-N 0 2 359.523 3.546 20 30 FHEDLN O=C1CCc2cc(N=Cc3cc([N+](=O)[O-])ccc3O)ccc2N1CC1CC1 ZINC000588506973 935313627 /nfs/dbraw/zinc/31/36/27/935313627.db2.gz PZEYEHIWTKYEES-UHFFFAOYSA-N 0 2 365.389 3.740 20 30 FHEDLN CCCN(CC)c1ccc(C(O)=C(C#N)C(=O)NC2CCCCC2)cc1 ZINC000158393324 935768488 /nfs/dbraw/zinc/76/84/88/935768488.db2.gz DOENKQSTMCZBJJ-LJQANCHMSA-N 0 2 355.482 3.694 20 30 FHEDLN COc1ccc(Br)cc1C(=O)C(C#N)c1nc(C)cs1 ZINC000076763529 936033666 /nfs/dbraw/zinc/03/36/66/936033666.db2.gz GPADDISELPNSFN-LLVKDONJSA-N 0 2 351.225 3.713 20 30 FHEDLN COc1ccc(Br)cc1C(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000076763529 936033667 /nfs/dbraw/zinc/03/36/67/936033667.db2.gz GPADDISELPNSFN-LLVKDONJSA-N 0 2 351.225 3.713 20 30 FHEDLN CC(C)c1cccc(N2CC(=O)C(C(=O)NCc3cccc(C#N)c3)=N2)c1 ZINC000583785341 938410580 /nfs/dbraw/zinc/41/05/80/938410580.db2.gz YEUXJVLVSJEEPE-UHFFFAOYSA-N 0 2 360.417 3.503 20 30 FHEDLN COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cncc(F)c3)n2)cc1 ZINC000151846815 938705326 /nfs/dbraw/zinc/70/53/26/938705326.db2.gz HZGSMQHAVSAAPO-HNNXBMFYSA-N 0 2 353.378 3.843 20 30 FHEDLN Cc1csc(C(C#N)C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC2(C)C)n1 ZINC000892417872 939014816 /nfs/dbraw/zinc/01/48/16/939014816.db2.gz NLMHOSYFCGYMQL-OLZOCXBDSA-N 0 2 363.483 3.521 20 30 FHEDLN Cc1csc([C@H](C#N)C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC2(C)C)n1 ZINC000892417872 939014817 /nfs/dbraw/zinc/01/48/17/939014817.db2.gz NLMHOSYFCGYMQL-OLZOCXBDSA-N 0 2 363.483 3.521 20 30 FHEDLN CC(C)C(=O)Nc1cc(C(=O)C(C#N)c2nc(C3CC3)cs2)ccn1 ZINC000647380224 939085887 /nfs/dbraw/zinc/08/58/87/939085887.db2.gz VLTICCSSMXALIT-CYBMUJFWSA-N 0 2 354.435 3.500 20 30 FHEDLN O=[N+]([O-])c1ccc(O)c(/C=N\Cc2ccc(COC3CCOCC3)cc2)c1 ZINC000255758506 939177934 /nfs/dbraw/zinc/17/79/34/939177934.db2.gz ZLZCPMARDWXHNM-BKUYFWCQSA-N 0 2 370.405 3.615 20 30 FHEDLN C[C@@H]1CCc2[nH]nc(C(=O)C(C#N)c3nc4ccccc4n3C(F)F)c2C1 ZINC000892538624 940594793 /nfs/dbraw/zinc/59/47/93/940594793.db2.gz NOIGKMGWFSNJRN-PWSUYJOCSA-N 0 2 369.375 3.769 20 30 FHEDLN C[C@@H]1CCc2[nH]nc(C(=O)[C@H](C#N)c3nc4ccccc4n3C(F)F)c2C1 ZINC000892538624 940594796 /nfs/dbraw/zinc/59/47/96/940594796.db2.gz NOIGKMGWFSNJRN-PWSUYJOCSA-N 0 2 369.375 3.769 20 30 FHEDLN CCOC(=O)c1csc(C(C#N)C(=O)c2cscc2C(F)F)n1 ZINC000892624369 941004975 /nfs/dbraw/zinc/00/49/75/941004975.db2.gz MYHMAYWJWMKCNH-SSDOTTSWSA-N 0 2 356.375 3.809 20 30 FHEDLN CCOC(=O)c1csc([C@H](C#N)C(=O)c2cscc2C(F)F)n1 ZINC000892624369 941004978 /nfs/dbraw/zinc/00/49/78/941004978.db2.gz MYHMAYWJWMKCNH-SSDOTTSWSA-N 0 2 356.375 3.809 20 30 FHEDLN N#C[C@H](C(=O)c1ccc(Br)o1)c1ccc(C(F)(F)F)cn1 ZINC000122449656 941748522 /nfs/dbraw/zinc/74/85/22/941748522.db2.gz UCIRKBIUZUNDMH-QMMMGPOBSA-N 0 2 359.101 3.946 20 30 FHEDLN C=C(C)Cn1c(CCCC)nnc1N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000549293016 941864227 /nfs/dbraw/zinc/86/42/27/941864227.db2.gz FIZJFNVHGVXDJH-UHFFFAOYSA-N 0 2 372.498 3.544 20 30 FHEDLN Cc1ccc2cccc(NS(=O)(=O)c3ccc(C#N)cc3Cl)c2n1 ZINC000183045174 942073271 /nfs/dbraw/zinc/07/32/71/942073271.db2.gz RVKJOATYLJQRQK-UHFFFAOYSA-N 0 2 357.822 3.869 20 30 FHEDLN CCOC(=O)c1csc([C@@H](C#N)C(=O)C=CSCc2ccco2)n1 ZINC000759827372 944448355 /nfs/dbraw/zinc/44/83/55/944448355.db2.gz KJHHRIVKUJNJKB-HWPRWLFBSA-N 0 2 362.432 3.536 20 30 FHEDLN CCOC(=O)c1csc(C(C#N)C(=O)C=CSCc2ccco2)n1 ZINC000759827372 944448360 /nfs/dbraw/zinc/44/83/60/944448360.db2.gz KJHHRIVKUJNJKB-HWPRWLFBSA-N 0 2 362.432 3.536 20 30 FHEDLN N#C[C@H]1CSCCN1C(=O)c1cc(-c2ccccc2)cc(Cl)c1O ZINC000436619988 944452236 /nfs/dbraw/zinc/45/22/36/944452236.db2.gz YNPFLVHQUKHODJ-AWEZNQCLSA-N 0 2 358.850 3.794 20 30 FHEDLN C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CCCC(C)C)cc2[nH]c1=S ZINC000025344959 946662557 /nfs/dbraw/zinc/66/25/57/946662557.db2.gz WHTKNHIIVYSUMG-AWEZNQCLSA-N 0 2 373.522 3.816 20 30 FHEDLN Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(C#N)cc3F)c2)cs1 ZINC000523534290 947342956 /nfs/dbraw/zinc/34/29/56/947342956.db2.gz YSFAJQPNTGGJJY-UHFFFAOYSA-N 0 2 373.434 3.930 20 30 FHEDLN C=CCn1c(=O)c2ccc(C(=O)N([C@@H](C)C(C)C)C3CC3)cc2[nH]c1=S ZINC000194172770 948540052 /nfs/dbraw/zinc/54/00/52/948540052.db2.gz NBMCNCSPWWDCEQ-ZDUSSCGKSA-N 0 2 371.506 3.520 20 30 FHEDLN C[C@H](C#N)CSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000185683306 567854468 /nfs/dbraw/zinc/85/44/68/567854468.db2.gz PTUYSYDJABQQBB-LLVKDONJSA-N 0 2 357.391 3.804 20 30 FHEDLN CC1=NN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)C(=O)[C@H]1CCC#N ZINC000601948067 567892138 /nfs/dbraw/zinc/89/21/38/567892138.db2.gz JKPROMMHTKMVEA-AWEZNQCLSA-N 0 2 373.338 3.805 20 30 FHEDLN Cc1[nH]n(-c2ccc(-c3cccc(C(F)(F)F)c3)nn2)c(=O)c1CCC#N ZINC000601948067 567892140 /nfs/dbraw/zinc/89/21/40/567892140.db2.gz JKPROMMHTKMVEA-AWEZNQCLSA-N 0 2 373.338 3.805 20 30 FHEDLN Cc1ccc(C#N)cc1S(=O)(=O)Nc1nc2cc(F)c(C)cc2s1 ZINC000481883001 568140800 /nfs/dbraw/zinc/14/08/00/568140800.db2.gz NTMORRORGQWNFA-UHFFFAOYSA-N 0 2 361.423 3.725 20 30 FHEDLN Cn1cc([N+](=O)[O-])cc1C(O)=C(C#N)c1nc(-c2ccccc2)cs1 ZINC000603844061 568156208 /nfs/dbraw/zinc/15/62/08/568156208.db2.gz MUEYXWYUJMZDPZ-ZDUSSCGKSA-N 0 2 352.375 3.547 20 30 FHEDLN C[N@H+](Cc1ccc(C#N)s1)[C@@H](C(=O)[O-])c1cccc(Br)c1 ZINC000833696409 604775942 /nfs/dbraw/zinc/77/59/42/604775942.db2.gz LRGVIYJSHJDLOK-CQSZACIVSA-N 0 2 365.252 3.640 20 30 FHEDLN C[N@@H+](Cc1ccc(C#N)s1)[C@@H](C(=O)[O-])c1cccc(Br)c1 ZINC000833696409 604775943 /nfs/dbraw/zinc/77/59/43/604775943.db2.gz LRGVIYJSHJDLOK-CQSZACIVSA-N 0 2 365.252 3.640 20 30 FHEDLN CO[C@H](C)c1nc(C)c(C(=O)[C@H](C#N)c2nc3cccc(C)c3[nH]2)s1 ZINC000429607997 945069253 /nfs/dbraw/zinc/06/92/53/945069253.db2.gz WNMOOGNVBKOMSX-NEPJUHHUSA-N 0 2 354.435 3.834 20 30 FHEDLN CC[C@H](C)/N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 ZINC000021131989 927213817 /nfs/dbraw/zinc/21/38/17/927213817.db2.gz TXTVZGWYCXVFMZ-UFBFGSQYSA-N 0 2 374.293 3.708 20 30 FHEDLN CC(N=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCC1 ZINC000748081132 928587729 /nfs/dbraw/zinc/58/77/29/928587729.db2.gz JKWNFASBODJKJL-UHFFFAOYSA-N 0 2 350.469 3.532 20 30 FHEDLN CC(C)C(N=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1 ZINC000748082099 928668639 /nfs/dbraw/zinc/66/86/39/928668639.db2.gz YDGQTVUVEWPSBU-UHFFFAOYSA-N 0 2 364.496 3.778 20 30 FHEDLN N#Cc1cc(Nc2ccc(O)c([N+](=O)[O-])c2)c(Br)cc1F ZINC001210397537 929749510 /nfs/dbraw/zinc/74/95/10/929749510.db2.gz FEJPVCDRTFNOER-UHFFFAOYSA-N 0 2 352.119 3.817 20 30 FHEDLN Cc1nn(C)c2ncc(C(=O)C(C#N)c3ncc(C(C)(C)C)s3)cc12 ZINC000430619505 932343585 /nfs/dbraw/zinc/34/35/85/932343585.db2.gz GBTOJYRRYHHTJR-CYBMUJFWSA-N 0 2 353.451 3.521 20 30 FHEDLN Cc1nn(C)c2ncc(C(=O)[C@@H](C#N)c3ncc(C(C)(C)C)s3)cc12 ZINC000430619505 932343592 /nfs/dbraw/zinc/34/35/92/932343592.db2.gz GBTOJYRRYHHTJR-CYBMUJFWSA-N 0 2 353.451 3.521 20 30 FHEDLN O=C(Nc1cccc(C#Cc2ccccc2)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000505981511 945073832 /nfs/dbraw/zinc/07/38/32/945073832.db2.gz KUPJYDWETJCNMR-UHFFFAOYSA-N 0 2 358.353 3.953 20 30 FHEDLN CN(C)c1ccc(Cl)cc1NS(=O)(=O)c1cccc(Cl)c1C#N ZINC000507284457 945108642 /nfs/dbraw/zinc/10/86/42/945108642.db2.gz RYWVQHBBGSOBAL-UHFFFAOYSA-N 0 2 370.261 3.732 20 30 FHEDLN N#CCc1ccc(OCc2ccccc2NS(=O)(=O)c2ccoc2)cc1 ZINC000506731685 945141878 /nfs/dbraw/zinc/14/18/78/945141878.db2.gz RSTNUFIVYFWOAA-UHFFFAOYSA-N 0 2 368.414 3.725 20 30 FHEDLN Cc1ccc(-c2ncccc2NS(=O)(=O)c2ccc(C#N)c(F)c2)s1 ZINC000427306302 945273129 /nfs/dbraw/zinc/27/31/29/945273129.db2.gz ALHXKKHMRZOXAL-UHFFFAOYSA-N 0 2 373.434 3.930 20 30 FHEDLN Cc1cc(-c2ncccc2NS(=O)(=O)c2ccc(C#N)c(F)c2)cs1 ZINC000427309779 945274682 /nfs/dbraw/zinc/27/46/82/945274682.db2.gz VZACBAVHSYLDPX-UHFFFAOYSA-N 0 2 373.434 3.930 20 30 FHEDLN Cc1ncc(S(=O)(=O)Nc2cc(Cl)ccc2OC(C)C)cc1C#N ZINC000427346815 945303346 /nfs/dbraw/zinc/30/33/46/945303346.db2.gz XWIFWJMZCIGMDO-UHFFFAOYSA-N 0 2 365.842 3.503 20 30 FHEDLN Cc1cc([N+](=O)[O-])c(C)cc1NS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000188594328 940270533 /nfs/dbraw/zinc/27/05/33/940270533.db2.gz CTCGMZBVJKRRFI-UHFFFAOYSA-N 0 2 365.798 3.538 20 30 FHEDLN Cc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)n(CCC#N)n1 ZINC000066248028 940360978 /nfs/dbraw/zinc/36/09/78/940360978.db2.gz BLFMBTXAROIFLE-UHFFFAOYSA-N 0 2 366.446 3.573 20 30 FHEDLN CC(C)c1csc([C@@H](C#N)C(=O)CCNc2ccccc2[N+](=O)[O-])n1 ZINC000177767799 940421964 /nfs/dbraw/zinc/42/19/64/940421964.db2.gz NOBZEKPJVZAHRF-LBPRGKRZSA-N 0 2 358.423 3.853 20 30 FHEDLN COCCCOc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)cc1 ZINC000175122418 940813355 /nfs/dbraw/zinc/81/33/55/940813355.db2.gz LVZZHUMBGSBVOL-MRXNPFEDSA-N 0 2 350.374 3.733 20 30 FHEDLN 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