smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccnc1C[N@H+]1CCC[C@@H](c2csc(Nc3ccc(C#N)nc3)n2)C1 ZINC000585294548 570717055 /nfs/dbraw/zinc/71/70/55/570717055.db2.gz IFDCWLVQWMZHLZ-MRXNPFEDSA-N 1 1 390.516 3.658 40 30 GHEBMO C=CCOc1ccc(NC(=S)NCCC[N@H+]2CCc3ccccc3C2)cc1 ZINC000225743937 526893710 /nfs/dbraw/zinc/89/37/10/526893710.db2.gz MBPAPUXDJLGVCQ-UHFFFAOYSA-N 1 1 381.545 3.986 40 30 GHEBMO C#CCOc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)c1 ZINC000012293155 570236142 /nfs/dbraw/zinc/23/61/42/570236142.db2.gz PCKZTMGXFAHPAH-VXMMSVGHSA-N 1 1 377.484 3.722 40 30 GHEBMO C#CCOc1ccc(CN2C[C@@H]3CCC[N@H+]3C[C@H]2Cc2ccccc2)cc1OC ZINC000019550171 518325276 /nfs/dbraw/zinc/32/52/76/518325276.db2.gz UWKBSCGOADTJLJ-XZOQPEGZSA-N 1 1 390.527 3.599 40 30 GHEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3cc(C)cc(C)c3)C[C@H]2c2nccs2)C1=O ZINC000306140865 570311980 /nfs/dbraw/zinc/31/19/80/570311980.db2.gz VFUDTYFMEWMEFP-UGKGYDQZSA-N 1 1 381.545 3.764 40 30 GHEBMO Cc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)nc1 ZINC000585294018 570718618 /nfs/dbraw/zinc/71/86/18/570718618.db2.gz MUTJWZIKSPYJCF-SFHVURJKSA-N 1 1 376.489 3.616 40 30 GHEBMO Cc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)nc1 ZINC000585294018 570718625 /nfs/dbraw/zinc/71/86/25/570718625.db2.gz MUTJWZIKSPYJCF-SFHVURJKSA-N 1 1 376.489 3.616 40 30 GHEBMO Cc1ccc(S(=O)(=O)OC[C@@H]2C[N@@H+](C)CC[C@H]2c2ccc(F)cc2)cc1 ZINC000022065663 570303955 /nfs/dbraw/zinc/30/39/55/570303955.db2.gz LYVSPZZHZZMALL-PXNSSMCTSA-N 1 1 377.481 3.575 40 30 in-vitro GHEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3cc(C)cc(C)c3)C[C@@H]2c2nccs2)C1=O ZINC000306140862 570311866 /nfs/dbraw/zinc/31/18/66/570311866.db2.gz VFUDTYFMEWMEFP-DENIHFKCSA-N 1 1 381.545 3.764 40 30 GHEBMO N#Cc1cccc(C[N@H+]2C[C@@H]3Cc4cnc(NCc5ccccc5)nc4[C@H]3C2)c1 ZINC000306142448 206207066 /nfs/dbraw/zinc/20/70/66/206207066.db2.gz WZLRZRWTRXWEHQ-VXKWHMMOSA-N 1 1 381.483 3.732 40 30 GHEBMO C[C@H]1C(=NO)[C@@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033887584 526196327 /nfs/dbraw/zinc/19/63/27/526196327.db2.gz XIEVXBGRBVCJHK-KHGIDLIESA-N 1 1 384.392 3.991 40 30 GHEBMO N#Cc1cc(F)ccc1C[N@H+]1CCC[C@]12CCCN(C(=O)c1ccncc1)CC2 ZINC000585100324 570710662 /nfs/dbraw/zinc/71/06/62/570710662.db2.gz JZDRDKSSDACQHU-QHCPKHFHSA-N 1 1 392.478 3.753 40 30 GHEBMO N#Cc1cccc(C[N@H+]2C[C@@H]3Cc4cnc(NCc5ccccc5)nc4[C@@H]3C2)c1 ZINC000306142446 206207416 /nfs/dbraw/zinc/20/74/16/206207416.db2.gz WZLRZRWTRXWEHQ-FCHUYYIVSA-N 1 1 381.483 3.732 40 30 GHEBMO C=CCn1ncc(C[N@@H+]2CCC[C@H](c3nnsc3-c3cc(C)no3)C2)c1C ZINC000072396701 519291604 /nfs/dbraw/zinc/29/16/04/519291604.db2.gz RSWGDSNUEBGXPL-HNNXBMFYSA-N 1 1 384.509 3.572 40 30 GHEBMO C#CCOc1ccc(C[N@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)cc1 ZINC000013994514 570268615 /nfs/dbraw/zinc/26/86/15/570268615.db2.gz GJQXRMYVWXFELL-OAQYLSRUSA-N 1 1 379.456 3.609 40 30 GHEBMO C#CCOc1ccc(C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)cc1 ZINC000013994511 570268630 /nfs/dbraw/zinc/26/86/30/570268630.db2.gz GJQXRMYVWXFELL-NRFANRHFSA-N 1 1 379.456 3.609 40 30 GHEBMO C=CCOc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000006170139 916524654 /nfs/dbraw/zinc/52/46/54/916524654.db2.gz HFEJDRVEBHWQPZ-UHFFFAOYSA-N 1 1 382.529 3.753 40 30 GHEBMO CCOCCC/[NH+]=C1\Sc2nc3c(C)cc(C)cc3cc2CN1CCCO ZINC000004858443 570639347 /nfs/dbraw/zinc/63/93/47/570639347.db2.gz BYSCBULYWYZYQZ-DQRAZIAOSA-N 1 1 387.549 3.924 40 30 GHEBMO Cc1cccnc1C[N@H+]1CCC[C@H](c2csc(Nc3ccc(C#N)nc3)n2)C1 ZINC000585294544 570718530 /nfs/dbraw/zinc/71/85/30/570718530.db2.gz IFDCWLVQWMZHLZ-INIZCTEOSA-N 1 1 390.516 3.658 40 30 GHEBMO CC(=[NH+]Nc1ccc(F)cc1)c1ccc(N2CCN(CCC#N)CC2)c(F)c1 ZINC000015188487 570884739 /nfs/dbraw/zinc/88/47/39/570884739.db2.gz BMSPKMXLTCNRRD-PCLIKHOPSA-N 1 1 383.446 3.837 40 30 GHEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCC[N@H+]3Cc3ccc4[nH]ccc4c3)cn2)cn1 ZINC000585294044 570718418 /nfs/dbraw/zinc/71/84/18/570718418.db2.gz MZELSXLVWDWVQY-QFIPXVFZSA-N 1 1 395.470 3.727 40 30 GHEBMO COCc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585294388 570719310 /nfs/dbraw/zinc/71/93/10/570719310.db2.gz QNLHHCVAQGDFRV-GOSISDBHSA-N 1 1 395.488 3.652 40 30 GHEBMO COCc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585294388 570719315 /nfs/dbraw/zinc/71/93/15/570719315.db2.gz QNLHHCVAQGDFRV-GOSISDBHSA-N 1 1 395.488 3.652 40 30 GHEBMO C#CCOc1ccc(CN2CC[N@H+](Cc3ccccc3F)C[C@H]2C)cc1OC ZINC000019574554 518325928 /nfs/dbraw/zinc/32/59/28/518325928.db2.gz GJIXZAHCBYYRSN-GOSISDBHSA-N 1 1 382.479 3.553 40 30 GHEBMO C#CCOc1ccc(CN2CC[N@@H+](Cc3ccccc3F)C[C@H]2C)cc1OC ZINC000019574554 518325937 /nfs/dbraw/zinc/32/59/37/518325937.db2.gz GJIXZAHCBYYRSN-GOSISDBHSA-N 1 1 382.479 3.553 40 30 GHEBMO CCCCCCCCSC[C@@H](O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002090618 520045913 /nfs/dbraw/zinc/04/59/13/520045913.db2.gz XVCNYYCPAKHFJJ-AABGKKOBSA-N 1 1 392.609 3.722 40 30 GHEBMO Cc1cncc(C[N@H+]2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1 ZINC000585295118 570717890 /nfs/dbraw/zinc/71/78/90/570717890.db2.gz MHVVVXQOIGMHMB-KRWDZBQOSA-N 1 1 390.516 3.658 40 30 GHEBMO C[C@H]1C(=NO)[C@@H](C)[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016608263 856603109 /nfs/dbraw/zinc/60/31/09/856603109.db2.gz XIEVXBGRBVCJHK-ONFSWIKTSA-N 1 1 384.392 3.991 40 30 GHEBMO N#Cc1cccc(CN2CC[C@]3(C2)CCC[N@@H+](CCOc2ccccc2)C3)c1 ZINC000096216289 208286438 /nfs/dbraw/zinc/28/64/38/208286438.db2.gz MDKIETUKFRKCKZ-XMMPIXPASA-N 1 1 375.516 3.925 40 30 GHEBMO N#Cc1cccc(C[N@@H+]2CC[C@]3(C2)CCCN(CCOc2ccccc2)C3)c1 ZINC000096216289 208286444 /nfs/dbraw/zinc/28/64/44/208286444.db2.gz MDKIETUKFRKCKZ-XMMPIXPASA-N 1 1 375.516 3.925 40 30 GHEBMO N#Cc1cccc(C[N@H+]2CC[C@]3(C2)CCCN(CCOc2ccccc2)C3)c1 ZINC000096216289 208286450 /nfs/dbraw/zinc/28/64/50/208286450.db2.gz MDKIETUKFRKCKZ-XMMPIXPASA-N 1 1 375.516 3.925 40 30 GHEBMO C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)cc1 ZINC000012345083 570236557 /nfs/dbraw/zinc/23/65/57/570236557.db2.gz NIRVHYAZVWONFP-VXMMSVGHSA-N 1 1 377.484 3.722 40 30 GHEBMO C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033887583 570647265 /nfs/dbraw/zinc/64/72/65/570647265.db2.gz XIEVXBGRBVCJHK-NEYQJUBMSA-N 1 1 384.392 3.991 40 30 GHEBMO Cc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)nc1 ZINC000585294016 570717282 /nfs/dbraw/zinc/71/72/82/570717282.db2.gz MUTJWZIKSPYJCF-GOSISDBHSA-N 1 1 376.489 3.616 40 30 GHEBMO Cc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)nc1 ZINC000585294016 570717285 /nfs/dbraw/zinc/71/72/85/570717285.db2.gz MUTJWZIKSPYJCF-GOSISDBHSA-N 1 1 376.489 3.616 40 30 GHEBMO C=CCSc1ccccc1C(=O)NCc1cccc(C[NH+]2CCOCC2)c1 ZINC000224743183 570431346 /nfs/dbraw/zinc/43/13/46/570431346.db2.gz SYZREVBPGJHDAZ-UHFFFAOYSA-N 1 1 382.529 3.727 40 30 GHEBMO Cc1cccnc1C[N@H+]1CCC[C@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585294617 570719902 /nfs/dbraw/zinc/71/99/02/570719902.db2.gz SHXGQWKGUQUFAS-SFHVURJKSA-N 1 1 376.489 3.616 40 30 GHEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3cc(C)cc(C)c3)C[C@@H]2c2nccs2)C1=O ZINC000306140863 518868041 /nfs/dbraw/zinc/86/80/41/518868041.db2.gz VFUDTYFMEWMEFP-KNQAVFIVSA-N 1 1 381.545 3.764 40 30 GHEBMO Cc1cncc(C[N@H+]2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1 ZINC000585295119 570718487 /nfs/dbraw/zinc/71/84/87/570718487.db2.gz MHVVVXQOIGMHMB-QGZVFWFLSA-N 1 1 390.516 3.658 40 30 GHEBMO C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cc1OC ZINC000012345257 570236638 /nfs/dbraw/zinc/23/66/38/570236638.db2.gz IUNVXCFPEZKXBQ-SVGJNIJCSA-N 1 1 395.474 3.861 40 30 GHEBMO C#CCOc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1OCC ZINC000107809920 843198141 /nfs/dbraw/zinc/19/81/41/843198141.db2.gz UBDTZZBMBZCHIR-UHFFFAOYSA-N 1 1 394.540 3.591 40 30 GHEBMO Cc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585293681 570718504 /nfs/dbraw/zinc/71/85/04/570718504.db2.gz JSDXTMIKJWMQRJ-GOSISDBHSA-N 1 1 376.489 3.616 40 30 GHEBMO Cc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585293681 570718509 /nfs/dbraw/zinc/71/85/09/570718509.db2.gz JSDXTMIKJWMQRJ-GOSISDBHSA-N 1 1 376.489 3.616 40 30 GHEBMO N#Cc1cccc(C(=O)N2CC[C@]3(C2)CCC[N@@H+](CCOc2ccccc2)C3)c1 ZINC000096216373 208287436 /nfs/dbraw/zinc/28/74/36/208287436.db2.gz QJAPXDHKMZZIHC-XMMPIXPASA-N 1 1 389.499 3.565 40 30 GHEBMO C=CCOc1ccc(C[N@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)cc1 ZINC000019016098 206251122 /nfs/dbraw/zinc/25/11/22/206251122.db2.gz YYSMFMOPIHBDDI-PGRDOPGGSA-N 1 1 376.504 3.903 40 30 GHEBMO C=CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)cc1 ZINC000019016098 206251124 /nfs/dbraw/zinc/25/11/24/206251124.db2.gz YYSMFMOPIHBDDI-PGRDOPGGSA-N 1 1 376.504 3.903 40 30 GHEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCC[N@@H+]3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585293578 570717748 /nfs/dbraw/zinc/71/77/48/570717748.db2.gz JFAPYQLRSVGIBL-QFIPXVFZSA-N 1 1 395.470 3.727 40 30 GHEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCC[N@H+]3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585293578 570717751 /nfs/dbraw/zinc/71/77/51/570717751.db2.gz JFAPYQLRSVGIBL-QFIPXVFZSA-N 1 1 395.470 3.727 40 30 GHEBMO CN(C)c1ccc(/C=[NH+]/OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000408593068 529775008 /nfs/dbraw/zinc/77/50/08/529775008.db2.gz OSAGPCAJVXFNEQ-VCHYOVAHSA-N 1 1 378.226 3.974 40 30 GHEBMO C=C(C)Cn1nc(C)c(C[N@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)c1C ZINC000019577977 518642822 /nfs/dbraw/zinc/64/28/22/518642822.db2.gz WCZLWRJHEDGQAR-PGRDOPGGSA-N 1 1 392.551 3.728 40 30 GHEBMO C=C(C)Cn1nc(C)c(C[N@@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)c1C ZINC000019577977 518642828 /nfs/dbraw/zinc/64/28/28/518642828.db2.gz WCZLWRJHEDGQAR-PGRDOPGGSA-N 1 1 392.551 3.728 40 30 GHEBMO N#Cc1cccc(CN2CC[C@@]3(C2)CCC[N@@H+](CCOc2ccccc2)C3)c1 ZINC000096216285 211319790 /nfs/dbraw/zinc/31/97/90/211319790.db2.gz MDKIETUKFRKCKZ-DEOSSOPVSA-N 1 1 375.516 3.925 40 30 GHEBMO N#Cc1cccc(C[N@@H+]2CC[C@@]3(C2)CCCN(CCOc2ccccc2)C3)c1 ZINC000096216285 211319795 /nfs/dbraw/zinc/31/97/95/211319795.db2.gz MDKIETUKFRKCKZ-DEOSSOPVSA-N 1 1 375.516 3.925 40 30 GHEBMO N#Cc1cccc(C[N@H+]2CC[C@@]3(C2)CCCN(CCOc2ccccc2)C3)c1 ZINC000096216285 211319798 /nfs/dbraw/zinc/31/97/98/211319798.db2.gz MDKIETUKFRKCKZ-DEOSSOPVSA-N 1 1 375.516 3.925 40 30 GHEBMO C=CCN1CC[N@@H+](CC2CC2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015356 518865501 /nfs/dbraw/zinc/86/55/01/518865501.db2.gz ZELIYZMTTAWODO-QHCPKHFHSA-N 1 1 375.516 3.648 40 30 GHEBMO COCc1ccc(C[N@@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585293417 570719190 /nfs/dbraw/zinc/71/91/90/570719190.db2.gz HCCCEMJIBSLGDW-HXUWFJFHSA-N 1 1 390.447 3.563 40 30 GHEBMO COCc1ccc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585293417 570719192 /nfs/dbraw/zinc/71/91/92/570719192.db2.gz HCCCEMJIBSLGDW-HXUWFJFHSA-N 1 1 390.447 3.563 40 30 GHEBMO C#CCOc1cccc(C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c1 ZINC000013994535 209166684 /nfs/dbraw/zinc/16/66/84/209166684.db2.gz MXJJYPQIELANDL-NRFANRHFSA-N 1 1 379.456 3.609 40 30 GHEBMO C=CCSc1ccccc1C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000224576269 570419411 /nfs/dbraw/zinc/41/94/11/570419411.db2.gz ZBMNCVZJDJSFKU-UHFFFAOYSA-N 1 1 382.529 3.727 40 30 GHEBMO N#Cc1ccc(Nc2cnc([C@H]3CCC[N@@H+]3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585293576 570717807 /nfs/dbraw/zinc/71/78/07/570717807.db2.gz JFAPYQLRSVGIBL-JOCHJYFZSA-N 1 1 395.470 3.727 40 30 GHEBMO N#Cc1ccc(Nc2cnc([C@H]3CCC[N@H+]3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585293576 570717808 /nfs/dbraw/zinc/71/78/08/570717808.db2.gz JFAPYQLRSVGIBL-JOCHJYFZSA-N 1 1 395.470 3.727 40 30 GHEBMO Cc1cccc(CN2CCO[C@@]3(C2)CCC[N@@H+](Cc2cccc(C#N)c2)CC3)n1 ZINC000306134391 212052019 /nfs/dbraw/zinc/05/20/19/212052019.db2.gz NLRGTKGSVUSQQT-DEOSSOPVSA-N 1 1 390.531 3.519 40 30 GHEBMO C#CCOc1cccc(C[N@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)c1 ZINC000013994538 209166972 /nfs/dbraw/zinc/16/69/72/209166972.db2.gz MXJJYPQIELANDL-OAQYLSRUSA-N 1 1 379.456 3.609 40 30 GHEBMO N#Cc1cccc(C(=O)N2CC[C@@]3(C2)CCC[N@@H+](CCOc2ccccc2)C3)c1 ZINC000096216369 211320053 /nfs/dbraw/zinc/32/00/53/211320053.db2.gz QJAPXDHKMZZIHC-DEOSSOPVSA-N 1 1 389.499 3.565 40 30 GHEBMO C=CCSc1nnc(NC(=O)[C@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)s1 ZINC000224076520 570353007 /nfs/dbraw/zinc/35/30/07/570353007.db2.gz HZFLPQCENWQYLH-AWEZNQCLSA-N 1 1 392.525 3.806 40 30 GHEBMO C[C@H]1C(=NO)[C@@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016608259 534153909 /nfs/dbraw/zinc/15/39/09/534153909.db2.gz XIEVXBGRBVCJHK-WWEJGBHESA-N 1 1 384.392 3.991 40 30 GHEBMO C#CCOc1ccc(CN2C[C@@H]3CCC[N@H+]3C[C@@H]2Cc2ccccc2)cc1OC ZINC000019550169 518326236 /nfs/dbraw/zinc/32/62/36/518326236.db2.gz UWKBSCGOADTJLJ-GOTSBHOMSA-N 1 1 390.527 3.599 40 30 GHEBMO C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cc1OC ZINC000012345247 570237071 /nfs/dbraw/zinc/23/70/71/570237071.db2.gz DVZRVENLHWSKQL-QRQCMCJISA-N 1 1 395.474 3.861 40 30 GHEBMO CCCc1ccc(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294310 570719158 /nfs/dbraw/zinc/71/91/58/570719158.db2.gz PKZDUTJMKYHDKP-NRFANRHFSA-N 1 1 388.475 3.791 40 30 GHEBMO CCCc1ccc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294310 570719160 /nfs/dbraw/zinc/71/91/60/570719160.db2.gz PKZDUTJMKYHDKP-NRFANRHFSA-N 1 1 388.475 3.791 40 30 GHEBMO N#Cc1ccc(Nc2cnc([C@H]3CCC[N@H+]3Cc3ccc4[nH]ccc4c3)cn2)cn1 ZINC000585294043 570720516 /nfs/dbraw/zinc/72/05/16/570720516.db2.gz MZELSXLVWDWVQY-JOCHJYFZSA-N 1 1 395.470 3.727 40 30 GHEBMO COc1ccc(CN/[NH+]=C/c2ccc(N(C)C)c(Br)c2)cc1OC ZINC000020195976 570246922 /nfs/dbraw/zinc/24/69/22/570246922.db2.gz IDBBJRXYPWMARZ-RGVLZGJSSA-N 1 1 392.297 3.656 40 30 GHEBMO CN(C)c1ccc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cc1 ZINC000585292999 570717835 /nfs/dbraw/zinc/71/78/35/570717835.db2.gz BNBRRRPLNNICEN-QFIPXVFZSA-N 1 1 399.502 3.890 40 30 GHEBMO Cc1cncc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c1 ZINC000585295093 570719117 /nfs/dbraw/zinc/71/91/17/570719117.db2.gz ZUCSLWHFTUQSPD-SFHVURJKSA-N 1 1 376.489 3.616 40 30 GHEBMO COCc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585294391 570720445 /nfs/dbraw/zinc/72/04/45/570720445.db2.gz QNLHHCVAQGDFRV-SFHVURJKSA-N 1 1 395.488 3.652 40 30 GHEBMO COCc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585294391 570720448 /nfs/dbraw/zinc/72/04/48/570720448.db2.gz QNLHHCVAQGDFRV-SFHVURJKSA-N 1 1 395.488 3.652 40 30 GHEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3ccc(Cl)cc3)sc2C1 ZINC000408581164 529811926 /nfs/dbraw/zinc/81/19/26/529811926.db2.gz GYONLPILFSIENE-UHFFFAOYSA-N 1 1 377.922 3.992 40 30 GHEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3ccc(Cl)cc3)sc2C1 ZINC000408581164 529811927 /nfs/dbraw/zinc/81/19/27/529811927.db2.gz GYONLPILFSIENE-UHFFFAOYSA-N 1 1 377.922 3.992 40 30 GHEBMO N#Cc1cccc(C[N@@H+]2C[C@@H]3c4nc(NCc5ccccc5)ncc4C[C@@H]3C2)c1 ZINC000306142449 212055602 /nfs/dbraw/zinc/05/56/02/212055602.db2.gz WZLRZRWTRXWEHQ-YADHBBJMSA-N 1 1 381.483 3.732 40 30 GHEBMO C=CCOc1ccccc1C[N@@H+]1CCC[C@@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129347 209172839 /nfs/dbraw/zinc/17/28/39/209172839.db2.gz IHIFZMILNNWFKJ-QGZVFWFLSA-N 1 1 377.492 3.564 40 30 GHEBMO C#CCOc1ccccc1C[N@@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccc(OC)cc1)C2 ZINC000012345665 570237159 /nfs/dbraw/zinc/23/71/59/570237159.db2.gz JBYKPYZVLDVKCA-SVGJNIJCSA-N 1 1 377.484 3.722 40 30 GHEBMO CN(C)c1ccc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cc1 ZINC000585292993 570720499 /nfs/dbraw/zinc/72/04/99/570720499.db2.gz BNBRRRPLNNICEN-JOCHJYFZSA-N 1 1 399.502 3.890 40 30 GHEBMO Cc1cccnc1C[N@H+]1CCC[C@@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585294616 570266055 /nfs/dbraw/zinc/26/60/55/570266055.db2.gz SHXGQWKGUQUFAS-GOSISDBHSA-N 1 1 376.489 3.616 40 30 GHEBMO C=CCc1cc(C[NH+]2CCC(C(=O)c3cccnc3)CC2)cc(OC)c1OC ZINC000012188223 209162794 /nfs/dbraw/zinc/16/27/94/209162794.db2.gz OMZQHLBMABAUEB-UHFFFAOYSA-N 1 1 380.488 3.922 40 30 GHEBMO CCCCCCCCSC[C@H](O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002090617 520045172 /nfs/dbraw/zinc/04/51/72/520045172.db2.gz XVCNYYCPAKHFJJ-HSALFYBXSA-N 1 1 392.609 3.722 40 30 GHEBMO C=C1[NH+]=C(SCC#N)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000107696120 570923761 /nfs/dbraw/zinc/92/37/61/570923761.db2.gz LZVMUSWUBUVOCI-AWEZNQCLSA-N 1 1 394.294 3.543 40 30 GHEBMO C#CCOc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000034807493 932801749 /nfs/dbraw/zinc/80/17/49/932801749.db2.gz JXYBMAOTXLJRJZ-UHFFFAOYSA-N 1 1 384.932 3.845 40 30 GHEBMO Cc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585293682 570717764 /nfs/dbraw/zinc/71/77/64/570717764.db2.gz JSDXTMIKJWMQRJ-SFHVURJKSA-N 1 1 376.489 3.616 40 30 GHEBMO Cc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1 ZINC000585293682 570717766 /nfs/dbraw/zinc/71/77/66/570717766.db2.gz JSDXTMIKJWMQRJ-SFHVURJKSA-N 1 1 376.489 3.616 40 30 GHEBMO COCc1ccc(C[N@@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585293415 570720542 /nfs/dbraw/zinc/72/05/42/570720542.db2.gz HCCCEMJIBSLGDW-FQEVSTJZSA-N 1 1 390.447 3.563 40 30 GHEBMO COCc1ccc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585293415 570720543 /nfs/dbraw/zinc/72/05/43/570720543.db2.gz HCCCEMJIBSLGDW-FQEVSTJZSA-N 1 1 390.447 3.563 40 30 GHEBMO C=CCN1CC[N@@H+](CC2CC2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015354 518865335 /nfs/dbraw/zinc/86/53/35/518865335.db2.gz ZELIYZMTTAWODO-HSZRJFAPSA-N 1 1 375.516 3.648 40 30 GHEBMO C#CCOc1ccc(Cl)cc1C(=S)N1CC[NH+](Cc2ccccc2)CC1 ZINC000006157388 834361874 /nfs/dbraw/zinc/36/18/74/834361874.db2.gz ZQNPZXYJLSTHTK-UHFFFAOYSA-N 1 1 384.932 3.845 40 30 GHEBMO N#Cc1ccc(Nc2cnc([C@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)cn2)cn1 ZINC000585294578 570718298 /nfs/dbraw/zinc/71/82/98/570718298.db2.gz SANQCDMISUKVQX-JOCHJYFZSA-N 1 1 395.470 3.727 40 30 GHEBMO C=CCOc1cccc(NC(=S)NCCC[N@H+]2CCc3ccccc3C2)c1 ZINC000225743977 526920933 /nfs/dbraw/zinc/92/09/33/526920933.db2.gz FHIFSPXSSAZBKW-UHFFFAOYSA-N 1 1 381.545 3.986 40 30 GHEBMO C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc1OC ZINC000012345266 570236628 /nfs/dbraw/zinc/23/66/28/570236628.db2.gz HVKCUMZDIMUDDH-SVGJNIJCSA-N 1 1 395.474 3.861 40 30 GHEBMO C[C@H]1C(=NO)[C@@H](C)[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000230322893 570963536 /nfs/dbraw/zinc/96/35/36/570963536.db2.gz XIEVXBGRBVCJHK-ALICBKBLSA-N 1 1 384.392 3.991 40 30 GHEBMO N#Cc1cccc(C[N@H+]2C[C@H]3Cc4cnc(NCc5ccccc5)nc4[C@@H]3C2)c1 ZINC000306142447 897967399 /nfs/dbraw/zinc/96/73/99/897967399.db2.gz WZLRZRWTRXWEHQ-FGZHOGPDSA-N 1 1 381.483 3.732 40 30 GHEBMO C=CCc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)c1O ZINC000019016136 212104502 /nfs/dbraw/zinc/10/45/02/212104502.db2.gz GSMLUUQUTSQDJF-GHTZIAJQSA-N 1 1 376.504 3.773 40 30 GHEBMO COc1ccc(C(OC(=O)[C@@H]([NH3+])CS)(c2ccccc2)c2ccccc2)cc1 ZINC000079670006 523796741 /nfs/dbraw/zinc/79/67/41/523796741.db2.gz PNCFHTNPGCVTJV-NRFANRHFSA-N 1 1 393.508 3.787 40 30 GHEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3cc(C)cc(C)c3)C[C@H]2c2nccs2)C1=O ZINC000306140864 570311760 /nfs/dbraw/zinc/31/17/60/570311760.db2.gz VFUDTYFMEWMEFP-SIKLNZKXSA-N 1 1 381.545 3.764 40 30 GHEBMO CCCc1ccc(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294313 570720521 /nfs/dbraw/zinc/72/05/21/570720521.db2.gz PKZDUTJMKYHDKP-OAQYLSRUSA-N 1 1 388.475 3.791 40 30 GHEBMO CCCc1ccc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294313 570720523 /nfs/dbraw/zinc/72/05/23/570720523.db2.gz PKZDUTJMKYHDKP-OAQYLSRUSA-N 1 1 388.475 3.791 40 30 GHEBMO C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033887585 526193912 /nfs/dbraw/zinc/19/39/12/526193912.db2.gz XIEVXBGRBVCJHK-WPZAJUNFSA-N 1 1 384.392 3.991 40 30 GHEBMO Cc1cncc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c1 ZINC000585295092 570718689 /nfs/dbraw/zinc/71/86/89/570718689.db2.gz ZUCSLWHFTUQSPD-GOSISDBHSA-N 1 1 376.489 3.616 40 30 GHEBMO C=C1[NH+]=C(SCC#N)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000107696117 842875995 /nfs/dbraw/zinc/87/59/95/842875995.db2.gz LZVMUSWUBUVOCI-CQSZACIVSA-N 1 1 394.294 3.543 40 30 GHEBMO C=CCOc1ccccc1C[N@@H+]1CCC[C@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129351 212103903 /nfs/dbraw/zinc/10/39/03/212103903.db2.gz IHIFZMILNNWFKJ-KRWDZBQOSA-N 1 1 377.492 3.564 40 30 GHEBMO C=CCn1ncc(C[N@@H+]2CCC[C@@H](c3nnsc3-c3cc(C)no3)C2)c1C ZINC000072396700 519291379 /nfs/dbraw/zinc/29/13/79/519291379.db2.gz RSWGDSNUEBGXPL-OAHLLOKOSA-N 1 1 384.509 3.572 40 30 GHEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)cn2)cn1 ZINC000585294579 570718286 /nfs/dbraw/zinc/71/82/86/570718286.db2.gz SANQCDMISUKVQX-QFIPXVFZSA-N 1 1 395.470 3.727 40 30 GHEBMO C=C[C@H]1C[N@H+]2CCc3c([nH]c4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000033754103 570817768 /nfs/dbraw/zinc/81/77/68/570817768.db2.gz JGZKIGWXPPFMRG-CYSPOEIOSA-N 1 1 396.487 3.601 40 30 in-vitro GHEBMO C=C[C@H]1C[N@@H+]2CCc3c([nH]c4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000033754103 570817769 /nfs/dbraw/zinc/81/77/69/570817769.db2.gz JGZKIGWXPPFMRG-CYSPOEIOSA-N 1 1 396.487 3.601 40 30 in-vitro GHEBMO N#Cc1cc(F)ccc1C[N@H+]1CCC[C@@]12CCCN(C(=O)c1ccncc1)CC2 ZINC000585100316 570710880 /nfs/dbraw/zinc/71/08/80/570710880.db2.gz JZDRDKSSDACQHU-HSZRJFAPSA-N 1 1 392.478 3.753 40 30 GHEBMO CC(C)(O)C#Cc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cc1 ZINC000012329075 570236535 /nfs/dbraw/zinc/23/65/35/570236535.db2.gz OEMIUYBQDQEKRL-HCGNOCCLSA-N 1 1 393.502 3.963 40 30 GHEBMO C#CCN(Cc1ccccc1)c1nc(C)nc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000019286152 518260328 /nfs/dbraw/zinc/26/03/28/518260328.db2.gz PHAWKSPEHLRBBC-UHFFFAOYSA-N 1 1 382.511 3.983 40 30 GHEBMO C#CCN(Cc1ccccc1)c1nc(C)nc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000019286152 518260337 /nfs/dbraw/zinc/26/03/37/518260337.db2.gz PHAWKSPEHLRBBC-UHFFFAOYSA-N 1 1 382.511 3.983 40 30 GHEBMO C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc1 ZINC000012345096 570237106 /nfs/dbraw/zinc/23/71/06/570237106.db2.gz QCEHALVFDBVSEW-SVGJNIJCSA-N 1 1 377.484 3.722 40 30 GHEBMO