smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)Cn1c2c(nc1N1CCC(C(N)=O)CC1)n(C)c(=O)n(C)c2=O ZINC000000631635 219306537 /nfs/dbraw/zinc/30/65/37/219306537.db2.gz PJPSMEREWJSCPV-UHFFFAOYSA-N 0 0 360.418 -0.289 50 30 FBEARN Cn1c(=O)c2c(n(C)c1=O)N(C)C(=O)C(=CNCc1cccnc1)C2=O ZINC000001044353 132379787 /nfs/dbraw/zinc/37/97/87/132379787.db2.gz SYUPIXUGODKKNP-LUAWRHEFSA-N 0 0 355.354 -0.688 50 30 FBEARN C=CCN1C(=O)[N-]C(=O)C(=C(C)NCCN2CCN(C(C)=O)CC2)C1=O ZINC000001294798 210149474 /nfs/dbraw/zinc/14/94/74/210149474.db2.gz YPIHKNDRVMWEPV-WYMLVPIESA-N 0 0 363.418 -0.722 50 30 FBEARN CC(=O)OC[C@@H]1O[C@@H]2O[C@](C)(C#N)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000002124488 660509755 /nfs/dbraw/zinc/50/97/55/660509755.db2.gz KKCSJTRPBSCHFU-BBZRCZKMSA-N 0 0 357.315 -0.207 50 30 FBEARN CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NC)n(-c2ccccc2)c1=O ZINC000002236416 204030373 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369.428 -0.803 50 30 FBEARN C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 ZINC000003027747 518880563 /nfs/dbraw/zinc/88/05/63/518880563.db2.gz ADJSCOFYFXMION-NSHDSACASA-N 0 0 373.456 -0.096 50 30 FBEARN C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 ZINC000003027748 518880573 /nfs/dbraw/zinc/88/05/73/518880573.db2.gz ADJSCOFYFXMION-LLVKDONJSA-N 0 0 373.456 -0.096 50 30 FBEARN C=CCNC(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O ZINC000003284013 484971692 /nfs/dbraw/zinc/97/16/92/484971692.db2.gz VUPRFPWXQKUSLB-UHFFFAOYSA-N 0 0 360.326 -0.755 50 30 FBEARN CC(=O)OC[C@H]1O[C@@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000003860849 204111672 /nfs/dbraw/zinc/11/16/72/204111672.db2.gz SFOZKJGZNOBSHF-RGDJUOJXSA-N 0 0 364.372 -0.001 50 30 in-vitro FBEARN C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 ZINC000003908778 484353514 /nfs/dbraw/zinc/35/35/14/484353514.db2.gz TUIKFCGHAGMUKR-CQSZACIVSA-N 0 0 367.427 -0.158 50 30 FBEARN C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 ZINC000003908780 518881004 /nfs/dbraw/zinc/88/10/04/518881004.db2.gz TUIKFCGHAGMUKR-AWEZNQCLSA-N 0 0 367.427 -0.158 50 30 FBEARN O=C1c2ccccc2C(=O)C2=C1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1S2 ZINC000004025519 483871776 /nfs/dbraw/zinc/87/17/76/483871776.db2.gz VWUYXIYVXWUEKE-MXHIOEFQSA-N 0 0 350.348 -0.152 50 30 FBEARN CC(=O)OC[C@H]1O[C@@H]2O[C@@](C)(C#N)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004026446 206163217 /nfs/dbraw/zinc/16/32/17/206163217.db2.gz KKCSJTRPBSCHFU-KYFQHEKYSA-N 0 0 357.315 -0.207 50 30 FBEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc1 ZINC000004033991 204118608 /nfs/dbraw/zinc/11/86/08/204118608.db2.gz CMXGYHBWOMGQEZ-VCHYOVAHSA-N 0 0 371.401 -0.072 50 30 FBEARN CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@H]1OC(C)=O ZINC000004038466 206165651 /nfs/dbraw/zinc/16/56/51/206165651.db2.gz KLEUJFZFOTXPJK-MQYQWHSLSA-N 0 0 354.315 -0.182 50 30 FBEARN CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@@H](C)[C@]23O)C1=O ZINC000004097928 484147287 /nfs/dbraw/zinc/14/72/87/484147287.db2.gz QGVLYPPODPLXMB-UBTYZVCOSA-N 0 0 364.438 -0.070 50 30 biogenic,in-vitro FBEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1 ZINC000004170699 523449293 /nfs/dbraw/zinc/44/92/93/523449293.db2.gz UIAKMUUNKWKBCK-VCHYOVAHSA-N 0 0 372.385 -0.119 50 30 FBEARN Cn1c2nc(N=NCc3ccc(O)cc3)n(CCO)c2c(=O)n(C)c1=O ZINC000004170701 527120479 /nfs/dbraw/zinc/12/04/79/527120479.db2.gz UYWPSOCZRQMEID-RQZCQDPDSA-N 0 0 358.358 -0.422 50 30 FBEARN Cn1c2nc(N=NCc3cccc(O)c3)n(CCO)c2c(=O)n(C)c1=O ZINC000004170703 527120242 /nfs/dbraw/zinc/12/02/42/527120242.db2.gz RUQXDJHGGLQOLM-RQZCQDPDSA-N 0 0 358.358 -0.422 50 30 FBEARN Cn1c2nc(N=NCc3ccccc3O)n(CCO)c2c(=O)n(C)c1=O ZINC000004170745 527121021 /nfs/dbraw/zinc/12/10/21/527121021.db2.gz JLRSHFVJGQQTFT-RQZCQDPDSA-N 0 0 358.358 -0.422 50 30 FBEARN C=CCOC[C@@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C ZINC000004317888 485009424 /nfs/dbraw/zinc/00/94/24/485009424.db2.gz APFAYMDKWRWYMT-QMMMGPOBSA-N 0 0 373.207 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/nfs/dbraw/zinc/82/91/81/525829181.db2.gz SZNGOZXWMPHDLL-AYNSVGMASA-N 0 0 358.358 -0.044 50 30 FBEARN C[C@@H](O)Cn1c(N=NCc2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004370868 525845443 /nfs/dbraw/zinc/84/54/43/525845443.db2.gz SZNGOZXWMPHDLL-KFPHLYOZSA-N 0 0 358.358 -0.044 50 30 FBEARN C[C@H](O)Cn1c(N=NCc2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004370869 525830767 /nfs/dbraw/zinc/83/07/67/525830767.db2.gz OUAVYJDEZMDWPD-AYNSVGMASA-N 0 0 358.358 -0.044 50 30 FBEARN C[C@@H](O)Cn1c(N=NCc2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004370871 525844452 /nfs/dbraw/zinc/84/44/52/525844452.db2.gz OUAVYJDEZMDWPD-KFPHLYOZSA-N 0 0 358.358 -0.044 50 30 FBEARN C=CC[N+](C)(C)CCC(=O)N[C@@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000004713880 484104469 /nfs/dbraw/zinc/10/44/69/484104469.db2.gz YFACHZNRPATQPX-YPMHNXCESA-O 0 0 369.485 -0.801 50 30 FBEARN C=CC[N+](C)(C)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000004713881 484104755 /nfs/dbraw/zinc/10/47/55/484104755.db2.gz YFACHZNRPATQPX-DGCLKSJQSA-O 0 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219673454 /nfs/dbraw/zinc/67/34/54/219673454.db2.gz CEOYVMYROOUDGR-LBPRGKRZSA-N 0 0 373.365 -0.166 50 30 FBEARN COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cccc(OC)c2)CC1=O ZINC000005355046 210616163 /nfs/dbraw/zinc/61/61/63/210616163.db2.gz CEOYVMYROOUDGR-GFCCVEGCSA-N 0 0 373.365 -0.166 50 30 FBEARN Cn1c(N)c(C(=O)COC(=O)COc2ccccc2C#N)c(=O)n(C)c1=O ZINC000005505892 484147820 /nfs/dbraw/zinc/14/78/20/484147820.db2.gz RUXSOFDKFIQBLI-UHFFFAOYSA-N 0 0 372.337 -0.657 50 30 FBEARN CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@@H](C)[C@]23O)C1=O ZINC000006031836 204234982 /nfs/dbraw/zinc/23/49/82/204234982.db2.gz QGVLYPPODPLXMB-FYYCTCHMSA-N 0 0 364.438 -0.070 50 30 FBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(F)cc2)c1=O ZINC000006112923 484197855 /nfs/dbraw/zinc/19/78/55/484197855.db2.gz RKNWMOMHUCAZJT-UHFFFAOYSA-N 0 0 374.372 -0.001 50 30 FBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NC(C)(C)C)c1=O ZINC000006112942 484198227 /nfs/dbraw/zinc/19/82/27/484198227.db2.gz 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COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc(F)cc2)CC1=O ZINC000006878972 204279951 /nfs/dbraw/zinc/27/99/51/204279951.db2.gz RQSNMJCFFBOZBS-LLVKDONJSA-N 0 0 361.329 -0.036 50 30 FBEARN Cn1c2ncn(CC(=O)N(CCC#N)Cc3ccco3)c2c(=O)n(C)c1=O ZINC000007064859 484372597 /nfs/dbraw/zinc/37/25/97/484372597.db2.gz QXGZZGIGZRGRHB-UHFFFAOYSA-N 0 0 370.369 -0.031 50 30 FBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC2(C#N)CCCCC2)c1=O ZINC000007394547 263351287 /nfs/dbraw/zinc/35/12/87/263351287.db2.gz KQFLRJZCGWLCKX-UHFFFAOYSA-N 0 0 373.413 -0.114 50 30 FBEARN N#Cc1c2n(c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)c1=O)CCC2 ZINC000008224153 204322791 /nfs/dbraw/zinc/32/27/91/204322791.db2.gz OFMWOUOECAHYES-UHFFFAOYSA-N 0 0 368.349 -0.127 50 30 FBEARN Cn1c2nc(NN=C3C(=O)Nc4ccccc43)n(CCO)c2c(=O)[nH]c1=O ZINC000008386813 204329759 /nfs/dbraw/zinc/32/97/59/204329759.db2.gz UCTMAHAMDPVUCL-UHFFFAOYSA-N 0 0 369.341 -0.816 50 30 FBEARN COc1ccc([C@H]2OC[C@H]3O[C@H](O)[C@H](NOC(C)=O)[C@@H](O)[C@@H]3O2)cc1 ZINC000008497641 483428382 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