smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)c4cc(C5CC5)on4)C3)cc2n1 ZINC000100137944 508238469 /nfs/dbraw/zinc/23/84/69/508238469.db2.gz NSLUWIVZUBKQLQ-ZDUSSCGKSA-N 0 2 367.409 2.629 40 0 FFABLN CCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000100257487 508239100 /nfs/dbraw/zinc/23/91/00/508239100.db2.gz JHVAFDQAKMFLDH-IRXDYDNUSA-N 0 2 353.374 2.532 40 0 FFABLN O=C(CCc1ccccc1)N1CC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000257328565 509979881 /nfs/dbraw/zinc/97/98/81/509979881.db2.gz XGFHXMLUVDXFMI-QGZVFWFLSA-N 0 2 374.448 2.959 40 0 FFABLN O=C([O-])CCCCC[N@H+](Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000575421114 518218016 /nfs/dbraw/zinc/21/80/16/518218016.db2.gz NAGOSFAPNHIMLO-OAHLLOKOSA-N 0 2 373.902 2.974 40 0 FFABLN O=C([O-])CCCCC[N@@H+](Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000575421114 518218022 /nfs/dbraw/zinc/21/80/22/518218022.db2.gz NAGOSFAPNHIMLO-OAHLLOKOSA-N 0 2 373.902 2.974 40 0 FFABLN Cc1nc2sc3c(O)n(-c4ccccc4)c(=O)c-3c(N)c2c(C)c1C ZINC000261526914 729650118 /nfs/dbraw/zinc/65/01/18/729650118.db2.gz PMFCPDCBNFFXCB-MRXNPFEDSA-N 0 2 351.431 2.724 40 0 FFABLN CCOC[C@H]1COc2c(Cl)c3c(cc2O1)[nH]cc(C(=O)OCC)c3=O ZINC000005385675 204207256 /nfs/dbraw/zinc/20/72/56/204207256.db2.gz AZOPNLGKZVSIIQ-VIFPVBQESA-N 0 2 367.785 2.535 40 0 in-man FFABLN CC(C)Cc1ccc2c(N)c3c(=O)n(-c4ccccc4)c(O)c-3sc2n1 ZINC000008658577 204337888 /nfs/dbraw/zinc/33/78/88/204337888.db2.gz IADBZZBCFLFYBH-KRWDZBQOSA-N 0 2 365.458 2.998 40 0 FFABLN Cc1cc(Nc2nncs2)nc([C@@H]2CCCN(c3ncccn3)C2)n1 ZINC000072360049 136144845 /nfs/dbraw/zinc/14/48/45/136144845.db2.gz GVXYHZCTANWFKP-GFCCVEGCSA-N 0 2 354.443 2.554 40 0 FFABLN CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)c4cc(C)no4)C3)[nH]n2c1=O ZINC000012134741 506821152 /nfs/dbraw/zinc/82/11/52/506821152.db2.gz GTYSFLULHTVRCE-CYBMUJFWSA-N 0 2 369.425 2.622 40 0 FFABLN O=S(=O)(Nc1nc2c(s1)CCCC2)c1cccc2c1OCCO2 ZINC000171147563 728998706 /nfs/dbraw/zinc/99/87/06/728998706.db2.gz WUMYSLIPWPCBOY-UHFFFAOYSA-N 0 2 352.437 2.594 40 0 FFABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2nc3c(s2)CCCC3)c1 ZINC000194439172 206329997 /nfs/dbraw/zinc/32/99/97/206329997.db2.gz MCTVFCOCZCHXTD-UHFFFAOYSA-N 0 2 370.427 2.748 40 0 FFABLN CC1(C)Cc2cc(S(=O)(=O)Nc3nc(C(F)(F)F)c[nH]3)ccc2O1 ZINC000332273550 258222653 /nfs/dbraw/zinc/22/26/53/258222653.db2.gz WZPVWURUTONCNF-UHFFFAOYSA-N 0 2 361.345 2.943 40 0 FFABLN CC(=O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 ZINC000003784663 506349610 /nfs/dbraw/zinc/34/96/10/506349610.db2.gz JMLKLMFMQRAJNI-KRWDZBQOSA-N 0 2 370.430 2.800 40 0 in-vitro FFABLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c2ccccc12 ZINC000006953104 506520597 /nfs/dbraw/zinc/52/05/97/506520597.db2.gz NTPQFNKQHNMKQV-GZTJUZNOSA-N 0 2 373.368 2.910 40 0 FFABLN CCc1c(C)nc2cc([C@H]3CCCN(C(=O)c4cc(C)no4)C3)[nH]n2c1=O ZINC000012134743 506821132 /nfs/dbraw/zinc/82/11/32/506821132.db2.gz GTYSFLULHTVRCE-ZDUSSCGKSA-N 0 2 369.425 2.622 40 0 FFABLN O=C1O[C@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2ccccc21 ZINC000016524559 507093992 /nfs/dbraw/zinc/09/39/92/507093992.db2.gz UMFZUPAJBPCHAW-AWEZNQCLSA-N 0 2 370.361 3.000 40 0 FFABLN CCOc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1NC(C)=O ZINC000223261959 509332704 /nfs/dbraw/zinc/33/27/04/509332704.db2.gz UMHBIHOOACCGIW-UHFFFAOYSA-N 0 2 355.441 2.609 40 0 FFABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccc2sncc2c1 ZINC000225875961 509391423 /nfs/dbraw/zinc/39/14/23/509391423.db2.gz ZZCIQOQTUNLZRH-UHFFFAOYSA-N 0 2 368.465 2.685 40 0 FFABLN COc1cc2[nH]c(=S)n(CCCN3CCCC3=O)c(=O)c2cc1OC ZINC000239203308 509837643 /nfs/dbraw/zinc/83/76/43/509837643.db2.gz SCULLBOHEHUWKX-UHFFFAOYSA-N 0 2 363.439 2.501 40 0 FFABLN O=C(Cc1cccc(F)c1)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1 ZINC000257227511 509961736 /nfs/dbraw/zinc/96/17/36/509961736.db2.gz FPQLNERNRZIDPQ-UHFFFAOYSA-N 0 2 354.385 2.523 40 0 FFABLN O[C@]1(C[NH+]2CCC(F)(F)CC2)CC[N@@H+](Cc2ccc(OCCF)cc2)C1 ZINC000257258681 509965551 /nfs/dbraw/zinc/96/55/51/509965551.db2.gz KVBSTZUYSAGCJN-SFHVURJKSA-N 0 2 372.431 2.703 40 0 FFABLN CCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000005457542 204209717 /nfs/dbraw/zinc/20/97/17/204209717.db2.gz JHVAFDQAKMFLDH-DLBZAZTESA-N 0 2 353.374 2.532 40 0 FFABLN CCNC(=O)NS(=O)(=O)c1ccc(Sc2ccc(C)cc2)nc1 ZINC000006244560 204241907 /nfs/dbraw/zinc/24/19/07/204241907.db2.gz LHVRPROPGKNLAZ-UHFFFAOYSA-N 0 2 351.453 2.549 40 0 FFABLN Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)NCc3ccccc3)c(=O)c12 ZINC000007424083 206208790 /nfs/dbraw/zinc/20/87/90/206208790.db2.gz FTHXSOOVQRVANW-UHFFFAOYSA-N 0 2 358.401 2.952 40 0 FFABLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1OC ZINC000006942231 506518574 /nfs/dbraw/zinc/51/85/74/506518574.db2.gz HNPKZLMKICGEAV-SDNWHVSQSA-N 0 2 370.361 2.743 40 0 FFABLN COc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006954301 506520261 /nfs/dbraw/zinc/52/02/61/506520261.db2.gz GBMPQDYLHCAINX-BOPFTXTBSA-N 0 2 373.368 2.910 40 0 FFABLN CCc1c(C)nn2c1[nH]c([C@H]1CCN(C(=O)CC[C@H]3CCCO3)C1)cc2=O ZINC000012276418 506843183 /nfs/dbraw/zinc/84/31/83/506843183.db2.gz NBEQCYAZTXNQJK-LSDHHAIUSA-N 0 2 372.469 2.581 40 0 FFABLN CCc1c(C)[nH]n2c1nc([C@H]1CCN(C(=O)CC[C@H]3CCCO3)C1)cc2=O ZINC000012276418 506843186 /nfs/dbraw/zinc/84/31/86/506843186.db2.gz NBEQCYAZTXNQJK-LSDHHAIUSA-N 0 2 372.469 2.581 40 0 FFABLN Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)n[nH]2)cc1C(N)=O ZINC000223282499 509332681 /nfs/dbraw/zinc/33/26/81/509332681.db2.gz PSIQFUPNGATBDS-UHFFFAOYSA-N 0 2 370.434 2.593 40 0 FFABLN Cc1cc2nc(C3CCN(C(=O)c4ccc(F)cc4)CC3)cc(=O)n2[nH]1 ZINC000257205526 509957081 /nfs/dbraw/zinc/95/70/81/509957081.db2.gz AZMCMODIJIAQDO-UHFFFAOYSA-N 0 2 354.385 2.902 40 0 FFABLN Cc1ccc(CC(=O)N2CCC(c3cc(=O)n4[nH]ccc4n3)CC2)s1 ZINC000257265201 509969353 /nfs/dbraw/zinc/96/93/53/509969353.db2.gz LXSIFLASDUOBCQ-UHFFFAOYSA-N 0 2 356.451 2.754 40 0 FFABLN Cc1ccc(C(F)(F)F)cc1Nc1cc(C2CC2)[nH+]c(NCC(=O)[O-])n1 ZINC000329021367 511967899 /nfs/dbraw/zinc/96/78/99/511967899.db2.gz OGSADAMHEWWTPS-UHFFFAOYSA-N 0 2 366.343 2.765 40 0 FFABLN Cc1nc(C)c(C(=O)N2CCC(c3cc4nc(C)cc(=O)n4[nH]3)CC2)s1 ZINC000100137424 508238448 /nfs/dbraw/zinc/23/84/48/508238448.db2.gz GASMJUQDJBMRND-UHFFFAOYSA-N 0 2 371.466 2.836 40 0 FFABLN Cc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)c4ccccc4F)C3)cc2n1 ZINC000100137835 508238460 /nfs/dbraw/zinc/23/84/60/508238460.db2.gz RXKQXQASSKISRM-ZDUSSCGKSA-N 0 2 354.385 2.902 40 0 FFABLN CCc1nn2c([nH]c([C@H]3CCN(C(=O)c4scnc4C)C3)cc2=O)c1C ZINC000100147051 508238760 /nfs/dbraw/zinc/23/87/60/508238760.db2.gz XEYCZPNGZAIIGZ-LBPRGKRZSA-N 0 2 371.466 2.700 40 0 FFABLN CCc1[nH]n2c(nc([C@H]3CCN(C(=O)c4scnc4C)C3)cc2=O)c1C ZINC000100147051 508238762 /nfs/dbraw/zinc/23/87/62/508238762.db2.gz XEYCZPNGZAIIGZ-LBPRGKRZSA-N 0 2 371.466 2.700 40 0 FFABLN CSc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1 ZINC000224848589 509360399 /nfs/dbraw/zinc/36/03/99/509360399.db2.gz XGBYAKOVXPXRPZ-UHFFFAOYSA-N 0 2 366.287 2.823 40 0 FFABLN O=C([O-])CNc1nc(Nc2cc(Cl)cc(Cl)c2)cc(C2CC2)[nH+]1 ZINC000329006840 511965284 /nfs/dbraw/zinc/96/52/84/511965284.db2.gz LGWBEFUSHMDOSP-UHFFFAOYSA-N 0 2 353.209 2.745 40 0 FFABLN CC(=O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1 ZINC000001482946 506264555 /nfs/dbraw/zinc/26/45/55/506264555.db2.gz JMLKLMFMQRAJNI-QGZVFWFLSA-N 0 2 370.430 2.800 40 0 in-vitro FFABLN Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1 ZINC000006966521 506520648 /nfs/dbraw/zinc/52/06/48/506520648.db2.gz JOGGOVDLUUNKQQ-LDADJPATSA-N 0 2 372.384 2.847 40 0 FFABLN CCc1nn2c([nH]c([C@H]3CCN(C(=O)c4oc(C)nc4C)C3)cc2=O)c1C ZINC000012276295 506842818 /nfs/dbraw/zinc/84/28/18/506842818.db2.gz JZUDSKUSCVUGIX-ZDUSSCGKSA-N 0 2 369.425 2.540 40 0 FFABLN CCc1[nH]n2c(nc([C@H]3CCN(C(=O)c4oc(C)nc4C)C3)cc2=O)c1C ZINC000012276295 506842825 /nfs/dbraw/zinc/84/28/25/506842825.db2.gz JZUDSKUSCVUGIX-ZDUSSCGKSA-N 0 2 369.425 2.540 40 0 FFABLN CNc1ncccc1C[N@H+]1CCC2(CC(N(C)c3cc(C)[nH+]cn3)C2)C1 ZINC000257292055 509973292 /nfs/dbraw/zinc/97/32/92/509973292.db2.gz QJTMRLUXERABCV-UHFFFAOYSA-N 0 2 352.486 2.713 40 0 FFABLN CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261363017 509987486 /nfs/dbraw/zinc/98/74/86/509987486.db2.gz FQMOJUODGYHYOZ-HNNXBMFYSA-O 0 2 367.410 2.529 40 0 FFABLN Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NCC(=O)[O-])n2)cc1F ZINC000328965285 511958538 /nfs/dbraw/zinc/95/85/38/511958538.db2.gz CCSPDWBRXHVKQE-UHFFFAOYSA-N 0 2 352.369 2.675 40 0 FFABLN O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000136307664 206131253 /nfs/dbraw/zinc/13/12/53/206131253.db2.gz HRVUUKZCSCDEOB-MVJTYMMSSA-N 0 2 374.868 2.507 40 0 FFABLN COC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(F)ccc2OC)c1 ZINC000223690018 509346337 /nfs/dbraw/zinc/34/63/37/509346337.db2.gz BUHDBITZOLITTD-UHFFFAOYSA-N 0 2 353.371 2.730 40 0 FFABLN O=C([O-])CNc1nc(NCc2cccc(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000328956988 511956489 /nfs/dbraw/zinc/95/64/89/511956489.db2.gz AIELWOAWBLASCC-UHFFFAOYSA-N 0 2 368.824 2.749 40 0 FFABLN O=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cccs1 ZINC000002776842 204057603 /nfs/dbraw/zinc/05/76/03/204057603.db2.gz IXMHAIMGUDSAIS-UHFFFAOYSA-N 0 2 372.834 2.981 40 0 FFABLN CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3[S@@]2=O)cc1 ZINC000005721911 204222301 /nfs/dbraw/zinc/22/23/01/204222301.db2.gz BPZDUMJZIKFAAB-IVCQMTBJSA-N 0 2 358.419 2.542 40 0 FFABLN Cc1nc(NS(=O)(=O)c2c(C)cc(C)cc2C)sc1C(=O)N(C)C ZINC000041572216 205091372 /nfs/dbraw/zinc/09/13/72/205091372.db2.gz XBUYGZNQNWTPGM-UHFFFAOYSA-N 0 2 367.496 2.879 40 0 FFABLN CCCc1c(O)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000013453664 206303242 /nfs/dbraw/zinc/30/32/42/206303242.db2.gz IMNJXJFGBHEDFF-UHFFFAOYSA-N 0 2 353.831 2.812 40 0 FFABLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000008371577 506646537 /nfs/dbraw/zinc/64/65/37/506646537.db2.gz MLAIAZLXNFTOSS-OQLLNIDSSA-N 0 2 351.318 2.570 40 0 FFABLN COC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000106751242 508404167 /nfs/dbraw/zinc/40/41/67/508404167.db2.gz KGYYVYVSHRINMF-WTKPLQERSA-N 0 2 362.190 2.908 40 0 FFABLN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(F)ccc2OC)c1 ZINC000223692379 509345135 /nfs/dbraw/zinc/34/51/35/509345135.db2.gz XLDTYJUEKAZULT-UHFFFAOYSA-N 0 2 353.371 2.812 40 0 FFABLN CCc1nn2c([nH]c([C@@H]3CCN(C(=O)c4scnc4C)C3)cc2=O)c1C ZINC000100147050 209210211 /nfs/dbraw/zinc/21/02/11/209210211.db2.gz XEYCZPNGZAIIGZ-GFCCVEGCSA-N 0 2 371.466 2.700 40 0 FFABLN CCc1[nH]n2c(nc([C@@H]3CCN(C(=O)c4scnc4C)C3)cc2=O)c1C ZINC000100147050 209210213 /nfs/dbraw/zinc/21/02/13/209210213.db2.gz XEYCZPNGZAIIGZ-GFCCVEGCSA-N 0 2 371.466 2.700 40 0 FFABLN Cc1cc2nc(C[C@H](NC(=O)c3ccccn3)c3ccccc3)cc(=O)n2[nH]1 ZINC000019130038 507155806 /nfs/dbraw/zinc/15/58/06/507155806.db2.gz JDGMGSHKYHGHLJ-SFHVURJKSA-N 0 2 373.416 2.852 40 0 FFABLN O=C(C1CCCC1)N1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377957 507781024 /nfs/dbraw/zinc/78/10/24/507781024.db2.gz MPZJWXISWMMZKD-HNNXBMFYSA-N 0 2 352.442 2.906 40 0 FFABLN CCSc1nnc(NS(=O)(=O)c2ccc(C)c(C(=O)OC)c2)s1 ZINC000223163605 509331697 /nfs/dbraw/zinc/33/16/97/509331697.db2.gz UNUOINAWROMNFC-UHFFFAOYSA-N 0 2 373.481 2.546 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN2Cc2cc[nH]n2)n1 ZINC000257337436 210002930 /nfs/dbraw/zinc/00/29/30/210002930.db2.gz YSTMZWLKGUNRCZ-HNNXBMFYSA-N 0 2 350.430 2.687 40 0 FFABLN Cc1cc(=O)n2[nH]c([C@H]3CCN(C(=O)CCc4ccccc4)C3)cc2n1 ZINC000013225630 207454915 /nfs/dbraw/zinc/45/49/15/207454915.db2.gz KXUTXFGIOGYSSQ-INIZCTEOSA-N 0 2 350.422 2.692 40 0 FFABLN CCOC(=O)c1[nH]c2c(nc(OCC)nc2OCC)c1Br ZINC000001686193 506266199 /nfs/dbraw/zinc/26/61/99/506266199.db2.gz RENQDYCJFVXIGE-UHFFFAOYSA-N 0 2 358.192 2.695 40 0 FFABLN O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000222442307 509318220 /nfs/dbraw/zinc/31/82/20/509318220.db2.gz CDSWKSKNKCKUKH-IHETXDGRSA-N 0 2 374.868 2.507 40 0 FFABLN O[C@@]1(C[NH+]2CCC(F)(F)CC2)CC[N@@H+](Cc2ccc(OCCF)cc2)C1 ZINC000257258680 509966919 /nfs/dbraw/zinc/96/69/19/509966919.db2.gz KVBSTZUYSAGCJN-GOSISDBHSA-N 0 2 372.431 2.703 40 0 FFABLN CCOc1cccc2c(C)nc(Nc3ncc(C(=O)OC)c(C)n3)nc12 ZINC000020634134 521426252 /nfs/dbraw/zinc/42/62/52/521426252.db2.gz DFJYVBNIVXHFQT-UHFFFAOYSA-N 0 2 353.382 2.966 40 0 FFABLN O=C([O-])c1ccccc1-n1cc(C[NH+]2CCC(c3ccn[nH]3)CC2)cn1 ZINC000257327755 210001319 /nfs/dbraw/zinc/00/13/19/210001319.db2.gz XCOQKQVWLQTJJN-UHFFFAOYSA-N 0 2 351.410 2.673 40 0 FFABLN CCOc1ccccc1NS(=O)(=O)c1cc(C(=O)OC)ccc1F ZINC000145552870 209381593 /nfs/dbraw/zinc/38/15/93/209381593.db2.gz KQBKAMLRHLUEOE-UHFFFAOYSA-N 0 2 353.371 2.812 40 0 FFABLN CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3[S@@]2=O)cc1 ZINC000005721910 207113991 /nfs/dbraw/zinc/11/39/91/207113991.db2.gz BPZDUMJZIKFAAB-PUAOIOHZSA-N 0 2 358.419 2.542 40 0 FFABLN CCc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)c4c(C)noc4C)C3)cc2n1 ZINC000012134584 207341402 /nfs/dbraw/zinc/34/14/02/207341402.db2.gz NMMYFLOIFMPJCE-CYBMUJFWSA-N 0 2 369.425 2.622 40 0 FFABLN CCc1c(C)nn2c1[nH]c([C@@H]1CCN(C(=O)c3oc(C)nc3C)C1)cc2=O ZINC000012276427 207354625 /nfs/dbraw/zinc/35/46/25/207354625.db2.gz RPYNVXUTADKGFD-CYBMUJFWSA-N 0 2 369.425 2.540 40 0 FFABLN CCc1c(C)[nH]n2c1nc([C@@H]1CCN(C(=O)c3oc(C)nc3C)C1)cc2=O ZINC000012276427 207354630 /nfs/dbraw/zinc/35/46/30/207354630.db2.gz RPYNVXUTADKGFD-CYBMUJFWSA-N 0 2 369.425 2.540 40 0 FFABLN CC(C)(C)c1nc(=NC(=O)N2CCO[C@@]3(CCc4ccccc43)C2)s[nH]1 ZINC000328841833 258122189 /nfs/dbraw/zinc/12/21/89/258122189.db2.gz ZUJOVVINTMQAET-IBGZPJMESA-N 0 2 372.494 2.963 40 0 FFABLN CCOC[C@@H]1COc2c(Cl)c3c(cc2O1)[nH]cc(C(=O)OCC)c3=O ZINC000001866283 506270543 /nfs/dbraw/zinc/27/05/43/506270543.db2.gz AZOPNLGKZVSIIQ-SECBINFHSA-N 0 2 367.785 2.535 40 0 in-man FFABLN COc1ccc(CCNC(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1OC ZINC000012480756 506869766 /nfs/dbraw/zinc/86/97/66/506869766.db2.gz KCCMYBZZRJZTKT-UHFFFAOYSA-N 0 2 370.380 2.657 40 0 FFABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N[C@H](C)c1ccc(Cl)cc1 ZINC000225876671 509391701 /nfs/dbraw/zinc/39/17/01/509391701.db2.gz MYTACTGKCRNJEE-MRVPVSSYSA-N 0 2 373.887 2.967 40 0 FFABLN Cc1n[nH]cc1C[N@H+]1CCC[C@@H]1c1nccnc1Nc1nc(C)cc(C)n1 ZINC000257237860 509962198 /nfs/dbraw/zinc/96/21/98/509962198.db2.gz HINCAYLOJPMBNC-MRXNPFEDSA-N 0 2 364.457 2.996 40 0 FFABLN Cc1n[nH]cc1CN1CCC[C@@H]1c1nccnc1Nc1nc(C)cc(C)n1 ZINC000257237860 509962203 /nfs/dbraw/zinc/96/22/03/509962203.db2.gz HINCAYLOJPMBNC-MRXNPFEDSA-N 0 2 364.457 2.996 40 0 FFABLN O=C(CC1CCCC1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000257303204 509974493 /nfs/dbraw/zinc/97/44/93/509974493.db2.gz SGFALMOSGJQUIP-HNNXBMFYSA-N 0 2 352.442 2.906 40 0 FFABLN CCN1CCC[C@@]2(C[N@H+](Cc3ccc(C(=O)[O-])s3)CC(F)(F)C2)C1=O ZINC000306128809 571213556 /nfs/dbraw/zinc/21/35/56/571213556.db2.gz HLAFVVBZPAMTTK-MRXNPFEDSA-N 0 2 372.437 2.916 40 0 FFABLN CCN1CCC[C@@]2(C[N@@H+](Cc3ccc(C(=O)[O-])s3)CC(F)(F)C2)C1=O ZINC000306128809 571213559 /nfs/dbraw/zinc/21/35/59/571213559.db2.gz HLAFVVBZPAMTTK-MRXNPFEDSA-N 0 2 372.437 2.916 40 0 FFABLN CC(C)c1ccc2c(N)c3c(=O)n(-c4ccccc4)c(O)c-3sc2n1 ZINC000261526796 210007567 /nfs/dbraw/zinc/00/75/67/210007567.db2.gz LHEXJEXMJSNJEI-INIZCTEOSA-N 0 2 351.431 2.923 40 0 FFABLN CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3[S@]2=O)cc1 ZINC000005721915 207114031 /nfs/dbraw/zinc/11/40/31/207114031.db2.gz BPZDUMJZIKFAAB-LMKMVOKYSA-N 0 2 358.419 2.542 40 0 FFABLN C[C@@H](O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1 ZINC000001482947 506264131 /nfs/dbraw/zinc/26/41/31/506264131.db2.gz OXVFDZYQLGRLCD-SJKOYZFVSA-N 0 2 372.446 2.651 40 0 in-vitro FFABLN O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)N1CCCCC1 ZINC000013453901 506941570 /nfs/dbraw/zinc/94/15/70/506941570.db2.gz XPTQYNWLPQYOST-UHFFFAOYSA-N 0 2 351.472 2.628 40 0 FFABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N[C@@H](C)c1ccc(Cl)cc1 ZINC000225876659 509391660 /nfs/dbraw/zinc/39/16/60/509391660.db2.gz MYTACTGKCRNJEE-QMMMGPOBSA-N 0 2 373.887 2.967 40 0 FFABLN O=C([O-])CNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(C2CC2)[nH+]1 ZINC000328985666 511962488 /nfs/dbraw/zinc/96/24/88/511962488.db2.gz HTXNHYQBBSDPAF-UHFFFAOYSA-N 0 2 370.306 2.596 40 0 FFABLN CO[C@H]1CN(C(=O)CCc2cc(=O)[nH]o2)CC[C@@H]1Cc1cccc(C)c1 ZINC000585280431 518553736 /nfs/dbraw/zinc/55/37/36/518553736.db2.gz IVKMWTZWRGXULQ-AEFFLSMTSA-N 0 2 358.438 2.727 40 0 FFABLN CCN1CCC[C@]2(C[N@H+](Cc3ccc(C(=O)[O-])s3)CC(F)(F)C2)C1=O ZINC000306128808 571213605 /nfs/dbraw/zinc/21/36/05/571213605.db2.gz HLAFVVBZPAMTTK-INIZCTEOSA-N 0 2 372.437 2.916 40 0 FFABLN CCN1CCC[C@]2(C[N@@H+](Cc3ccc(C(=O)[O-])s3)CC(F)(F)C2)C1=O ZINC000306128808 571213607 /nfs/dbraw/zinc/21/36/07/571213607.db2.gz HLAFVVBZPAMTTK-INIZCTEOSA-N 0 2 372.437 2.916 40 0 FFABLN O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000101776185 209230142 /nfs/dbraw/zinc/23/01/42/209230142.db2.gz LYURIHUNSUUWJM-MVJTYMMSSA-N 0 2 374.868 2.507 40 0 FFABLN CCOCCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013683244 220085383 /nfs/dbraw/zinc/08/53/83/220085383.db2.gz LFFSMAXQZXXMHZ-UHFFFAOYSA-N 0 2 368.480 2.705 40 0 FFABLN CCOC(=O)c1ccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1 ZINC000005154437 207084972 /nfs/dbraw/zinc/08/49/72/207084972.db2.gz OQMJDSBKYVSIAF-UHFFFAOYSA-N 0 2 368.368 2.815 40 0 FFABLN COCc1nnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1 ZINC000002727433 506289550 /nfs/dbraw/zinc/28/95/50/506289550.db2.gz SIPDTXQNTMXPMO-UHFFFAOYSA-N 0 2 354.240 2.792 40 0 FFABLN COc1ccc(C)cc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl ZINC000223327936 509335516 /nfs/dbraw/zinc/33/55/16/509335516.db2.gz KMTGRYZINVRGGJ-UHFFFAOYSA-N 0 2 368.798 2.892 40 0 FFABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1nnc(SC)s1 ZINC000225297447 509369384 /nfs/dbraw/zinc/36/93/84/509369384.db2.gz KMKSQNRFDJKOSM-UHFFFAOYSA-N 0 2 351.862 2.723 40 0 FFABLN O=C([O-])CNc1nc(Nc2ccc(O)cc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329054787 511974615 /nfs/dbraw/zinc/97/46/15/511974615.db2.gz VLJDBIYALPYEMP-UHFFFAOYSA-N 0 2 370.796 2.587 40 0 FFABLN O=C([O-])c1ccccc1-c1ccc(C[N@@H+]2CCO[C@@H](c3cc[nH]n3)C2)o1 ZINC000257279773 526395732 /nfs/dbraw/zinc/39/57/32/526395732.db2.gz OIDFALMFXGMBJM-GOSISDBHSA-N 0 2 353.378 2.941 40 0 FFABLN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CCO[C@@H](c3cc[nH]n3)C2)o1 ZINC000257279773 526395737 /nfs/dbraw/zinc/39/57/37/526395737.db2.gz OIDFALMFXGMBJM-GOSISDBHSA-N 0 2 353.378 2.941 40 0 FFABLN CCc1c(C)nn2c1[nH]c([C@@H]1CCN(C(=O)CC[C@H]3CCCO3)C1)cc2=O ZINC000012276417 207353278 /nfs/dbraw/zinc/35/32/78/207353278.db2.gz NBEQCYAZTXNQJK-HUUCEWRRSA-N 0 2 372.469 2.581 40 0 FFABLN CCc1c(C)[nH]n2c1nc([C@@H]1CCN(C(=O)CC[C@H]3CCCO3)C1)cc2=O ZINC000012276417 207353284 /nfs/dbraw/zinc/35/32/84/207353284.db2.gz NBEQCYAZTXNQJK-HUUCEWRRSA-N 0 2 372.469 2.581 40 0 FFABLN CC(C)CCc1c(O)nc(SCC(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000013453869 506941914 /nfs/dbraw/zinc/94/19/14/506941914.db2.gz KTSNYWGPDRLTOY-UHFFFAOYSA-N 0 2 365.430 2.934 40 0 FFABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N(C)c1ccc(C)c(C)c1 ZINC000225876487 509391637 /nfs/dbraw/zinc/39/16/37/509391637.db2.gz UIKZRTROQAGCLP-UHFFFAOYSA-N 0 2 353.469 2.716 40 0 FFABLN O=C([O-])c1ccc(C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)cc1 ZINC000263574839 510755540 /nfs/dbraw/zinc/75/55/40/510755540.db2.gz OAUKXGYJFISOPU-UHFFFAOYSA-N 0 2 360.360 2.621 40 0 FFABLN Cc1c(F)cccc1Nc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1 ZINC000329033809 511971076 /nfs/dbraw/zinc/97/10/76/511971076.db2.gz QWEWHXCIWQSOLB-UHFFFAOYSA-N 0 2 352.369 2.675 40 0 FFABLN Cc1ncsc1C(=O)N1CCC(c2cc3nc(C)c(C)c(=O)n3[nH]2)CC1 ZINC000100752541 209217197 /nfs/dbraw/zinc/21/71/97/209217197.db2.gz URGHLPYSTVDWDZ-UHFFFAOYSA-N 0 2 371.466 2.836 40 0 FFABLN CCc1n[nH]c(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)c1C ZINC000012117045 207339679 /nfs/dbraw/zinc/33/96/79/207339679.db2.gz ADSJKGNNBHYDGX-UHFFFAOYSA-N 0 2 364.427 2.570 40 0 FFABLN CCc1[nH]nc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)c1C ZINC000012117045 207339684 /nfs/dbraw/zinc/33/96/84/207339684.db2.gz ADSJKGNNBHYDGX-UHFFFAOYSA-N 0 2 364.427 2.570 40 0 FFABLN O=C([O-])CNc1nc(Nc2ccc(F)c(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329058956 511975216 /nfs/dbraw/zinc/97/52/16/511975216.db2.gz WEAIZKGYGIBDOF-UHFFFAOYSA-N 0 2 356.332 2.506 40 0 FFABLN [NH3+]c1ccc(N2CCN(c3nsc4ccccc43)CC2)c(C(=O)[O-])c1 ZINC000408712692 513091821 /nfs/dbraw/zinc/09/18/21/513091821.db2.gz IYYXCVQIWAHTRX-UHFFFAOYSA-N 0 2 354.435 2.903 40 0 FFABLN O=C(CCc1cccs1)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1 ZINC000257224023 209967541 /nfs/dbraw/zinc/96/75/41/209967541.db2.gz DZYGYHOPCXWCKT-UHFFFAOYSA-N 0 2 356.451 2.835 40 0 FFABLN O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000101783334 209230738 /nfs/dbraw/zinc/23/07/38/209230738.db2.gz CDSWKSKNKCKUKH-DACLVMHWSA-N 0 2 374.868 2.507 40 0 FFABLN COc1ccc(OC)c(S(=O)(=O)Nc2nc3c(s2)CCCC3)c1 ZINC000014221808 506980276 /nfs/dbraw/zinc/98/02/76/506980276.db2.gz QSBIUNISOBXLBY-UHFFFAOYSA-N 0 2 354.453 2.840 40 0 FFABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(C(C)=O)c2)c1 ZINC000063147282 507695502 /nfs/dbraw/zinc/69/55/02/507695502.db2.gz OZXMTPQSYUYEKR-UHFFFAOYSA-N 0 2 351.355 2.616 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN2Cc2ccnn2C)n1 ZINC000257214339 509957192 /nfs/dbraw/zinc/95/71/92/509957192.db2.gz CLQJWJXNRKSFKP-INIZCTEOSA-N 0 2 364.457 2.698 40 0 FFABLN O=C([O-])CNc1nc(Nc2cccc(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000329009105 511967016 /nfs/dbraw/zinc/96/70/16/511967016.db2.gz LVUYRKRRFXXPHR-UHFFFAOYSA-N 0 2 354.797 2.881 40 0 FFABLN O=C([O-])CNc1nc(Nc2ccccc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329056112 210133884 /nfs/dbraw/zinc/13/38/84/210133884.db2.gz VQXROIHBMFVYEJ-UHFFFAOYSA-N 0 2 354.797 2.881 40 0 FFABLN c1ccc(C[N@@H+]2CCC[C@]3(C[NH+](Cc4cccnc4)CCO3)CC2)nc1 ZINC000306137458 223112185 /nfs/dbraw/zinc/11/21/85/223112185.db2.gz QWWBKOGYDYLECU-OAQYLSRUSA-N 0 2 352.482 2.734 40 0 FFABLN CCCSc1nnc(NS(=O)(=O)c2cc(F)ccc2OC)s1 ZINC000224706848 509358957 /nfs/dbraw/zinc/35/89/57/509358957.db2.gz FHAIYHSDQILHBB-UHFFFAOYSA-N 0 2 363.461 2.989 40 0 FFABLN Cc1ccc(Nc2cc(C3CC3)[nH+]c(NCC(=O)[O-])n2)cc1C(F)(F)F ZINC000329060204 210134884 /nfs/dbraw/zinc/13/48/84/210134884.db2.gz WKDDXKPMUUNXSB-UHFFFAOYSA-N 0 2 366.343 2.765 40 0 FFABLN CCc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)c4scnc4C)C3)cc2n1 ZINC000100138177 222236774 /nfs/dbraw/zinc/23/67/74/222236774.db2.gz DMCPIJVUKFMTON-GFCCVEGCSA-N 0 2 371.466 2.782 40 0 FFABLN Cc1nc(C)c(C(=O)N2CCC[C@H](c3cc4nc(C)cc(=O)n4[nH]3)C2)s1 ZINC000100137859 222237187 /nfs/dbraw/zinc/23/71/87/222237187.db2.gz YCVFGHPXVWONQF-ZDUSSCGKSA-N 0 2 371.466 2.836 40 0 FFABLN CCOc1cc(C=O)c(Br)c(I)c1O ZINC000038535003 506441065 /nfs/dbraw/zinc/44/10/65/506441065.db2.gz AKALSMVYVXFIDZ-UHFFFAOYSA-N 0 2 370.968 2.971 40 0 FFABLN COc1ccc(-c2nnc(NS(=O)(=O)c3c(C)noc3C)s2)cc1 ZINC000135991150 508663149 /nfs/dbraw/zinc/66/31/49/508663149.db2.gz KJLPIPVQGMNONB-UHFFFAOYSA-N 0 2 366.424 2.619 40 0 FFABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(OC)c(C)c2)nc1C ZINC000223260835 509333600 /nfs/dbraw/zinc/33/36/00/509333600.db2.gz JAHULXCDWGZSEF-UHFFFAOYSA-N 0 2 370.452 2.746 40 0 FFABLN CCn1c(=O)oc2cc(S(=O)(=O)Nc3nc(C)cs3)c(Cl)cc21 ZINC000223367329 509337892 /nfs/dbraw/zinc/33/78/92/509337892.db2.gz RTHPPEBAFTWRFX-UHFFFAOYSA-N 0 2 373.843 2.834 40 0 FFABLN Cc1cc2nc([C@H]3CCCCN3C(=O)c3scnc3C)cc(=O)n2[nH]1 ZINC000257203362 534134192 /nfs/dbraw/zinc/13/41/92/534134192.db2.gz APQOFIVSPCFWJI-CYBMUJFWSA-N 0 2 357.439 2.876 40 0 FFABLN Cc1cc2nc([C@H]3CCCCN3C(=O)c3c(C)noc3C)cc(=O)n2[nH]1 ZINC000257239217 534134505 /nfs/dbraw/zinc/13/45/05/534134505.db2.gz HOKXGWWRKRPPSG-CQSZACIVSA-N 0 2 355.398 2.716 40 0 FFABLN Cc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)c4ccccc4F)C3)cc2n1 ZINC000100137832 222237504 /nfs/dbraw/zinc/23/75/04/222237504.db2.gz RXKQXQASSKISRM-CYBMUJFWSA-N 0 2 354.385 2.902 40 0 FFABLN CCn1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(Cl)cc21 ZINC000223367240 509338433 /nfs/dbraw/zinc/33/84/33/509338433.db2.gz IRXKCTNUPCYKKH-UHFFFAOYSA-N 0 2 359.816 2.525 40 0 FFABLN Cc1cc2nc(C3CCN(C(=O)Cc4ccsc4)CC3)cc(=O)n2[nH]1 ZINC000257339699 534132234 /nfs/dbraw/zinc/13/22/34/534132234.db2.gz ZCVCZPOLIIPKFQ-UHFFFAOYSA-N 0 2 356.451 2.754 40 0 FFABLN CCCc1ccc2c(N)c3c(=O)n(-c4ccccc4)c(O)c-3sc2n1 ZINC000261526625 528631810 /nfs/dbraw/zinc/63/18/10/528631810.db2.gz FBTPGMWYPJPCAV-INIZCTEOSA-N 0 2 351.431 2.752 40 0 FFABLN CC(=O)N1c2ccc(S(=O)(=O)Nc3ccnn3C(C)C)cc2C[C@@H]1C ZINC000019497828 211225206 /nfs/dbraw/zinc/22/52/06/211225206.db2.gz RTHOTJNJSKGPBE-LBPRGKRZSA-N 0 2 362.455 2.562 40 0 FFABLN CCc1cc(=O)n2[nH]c(C3CCN(C(=O)c4c(C)noc4C)CC3)cc2n1 ZINC000100137538 222235958 /nfs/dbraw/zinc/23/59/58/222235958.db2.gz GXHSTFOSIQCSQW-UHFFFAOYSA-N 0 2 369.425 2.622 40 0 FFABLN CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)c4cscn4)C3)[nH]n2c1=O ZINC000012134711 506822245 /nfs/dbraw/zinc/82/22/45/506822245.db2.gz MZVWMRLREJWPFB-GFCCVEGCSA-N 0 2 371.466 2.782 40 0 FFABLN Cc1cc2nc(C3CCN(C(=O)c4cccc(F)c4)CC3)cc(=O)n2[nH]1 ZINC000257231887 534132910 /nfs/dbraw/zinc/13/29/10/534132910.db2.gz GIOWIDKLUPYOKF-UHFFFAOYSA-N 0 2 354.385 2.902 40 0 FFABLN C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 ZINC000006713967 210179269 /nfs/dbraw/zinc/17/92/69/210179269.db2.gz OXVFDZYQLGRLCD-SJCJKPOMSA-N 0 2 372.446 2.651 40 0 in-vitro FFABLN Cc1ccc(C(=O)N2CCCC[C@H]2c2[nH]ncc2S(C)(=O)=O)s1 ZINC000257329218 223068396 /nfs/dbraw/zinc/06/83/96/223068396.db2.gz XIZHXEGUJSLJJJ-NSHDSACASA-N 0 2 353.469 2.551 40 0 FFABLN O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000222424936 509315581 /nfs/dbraw/zinc/31/55/81/509315581.db2.gz LYURIHUNSUUWJM-CIRFHOKZSA-N 0 2 374.868 2.507 40 0 FFABLN Cc1noc(C)c1S(=O)(=O)Nc1nnc(-c2ccc(C)cc2)s1 ZINC000223344064 509335960 /nfs/dbraw/zinc/33/59/60/509335960.db2.gz GDLFSHCBPLVOBS-UHFFFAOYSA-N 0 2 350.425 2.919 40 0 FFABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N[C@@H](C)CCc1ccccc1 ZINC000225878982 509391441 /nfs/dbraw/zinc/39/14/41/509391441.db2.gz YOZAMCUXCCXCFR-NSHDSACASA-N 0 2 367.496 2.574 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN2Cc2ncc[nH]2)n1 ZINC000257286037 223051424 /nfs/dbraw/zinc/05/14/24/223051424.db2.gz PJYPUXDRSBVWJS-CQSZACIVSA-N 0 2 350.430 2.687 40 0 FFABLN COc1ccc(S(=O)(=O)Nc2cnn(Cc3ccccc3)c2)cc1OC ZINC000014227443 220118314 /nfs/dbraw/zinc/11/83/14/220118314.db2.gz ZDASYKBZVIKFMH-UHFFFAOYSA-N 0 2 373.434 2.749 40 0 FFABLN CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3[S@]2=O)cc1 ZINC000005721913 506454411 /nfs/dbraw/zinc/45/44/11/506454411.db2.gz BPZDUMJZIKFAAB-CPJLOUKISA-N 0 2 358.419 2.542 40 0 FFABLN CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@@]1=O ZINC000005721952 506455272 /nfs/dbraw/zinc/45/52/72/506455272.db2.gz GBEMLYVQENFNCL-PUAOIOHZSA-N 0 2 358.419 2.542 40 0 FFABLN CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1 ZINC000006937293 506518524 /nfs/dbraw/zinc/51/85/24/506518524.db2.gz FONZEDXTFVTUEJ-VVBXCHJUSA-N 0 2 365.389 2.925 40 0 FFABLN CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006935148 506518981 /nfs/dbraw/zinc/51/89/81/506518981.db2.gz BERPQIOEKAUNEQ-ZROIWOOFSA-N 0 2 371.780 2.800 40 0 FFABLN CC(C)Oc1ccccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000055590334 506789790 /nfs/dbraw/zinc/78/97/90/506789790.db2.gz UHQWYEVVUPGUIG-UHFFFAOYSA-N 0 2 369.464 2.678 40 0 FFABLN O=C(Cc1ccccc1)N1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377684 507781124 /nfs/dbraw/zinc/78/11/24/507781124.db2.gz HQZJGEICNYYWDD-KRWDZBQOSA-N 0 2 374.448 2.959 40 0 FFABLN CC(C)Cc1c(O)nc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O ZINC000013453799 220068520 /nfs/dbraw/zinc/06/85/20/220068520.db2.gz ZTQKRIDASKUBAB-UHFFFAOYSA-N 0 2 351.403 2.544 40 0 FFABLN CC(C)Cc1ccc2c(N)c3c(=O)n(-c4ccccc4)c(O)c-3sc2n1 ZINC000102197335 222291453 /nfs/dbraw/zinc/29/14/53/222291453.db2.gz IADBZZBCFLFYBH-QGZVFWFLSA-N 0 2 365.458 2.998 40 0 FFABLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000408607290 263481406 /nfs/dbraw/zinc/48/14/06/263481406.db2.gz KOGCLKHMDMDINW-INIZCTEOSA-N 0 2 360.385 2.783 40 0 FFABLN NC1=NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1C(=O)OCc1ccccc1 ZINC000006575076 506489537 /nfs/dbraw/zinc/48/95/37/506489537.db2.gz IJCVNIZXCWRNKZ-KRWDZBQOSA-N 0 2 362.389 2.573 40 0 FFABLN NC1=NC(=O)C(Cc2c[nH]c3ccccc23)N1C(=O)OCc1ccccc1 ZINC000006575076 506489540 /nfs/dbraw/zinc/48/95/40/506489540.db2.gz IJCVNIZXCWRNKZ-KRWDZBQOSA-N 0 2 362.389 2.573 40 0 FFABLN C[C@H](O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1 ZINC000006713959 506499371 /nfs/dbraw/zinc/49/93/71/506499371.db2.gz OXVFDZYQLGRLCD-YVEFUNNKSA-N 0 2 372.446 2.651 40 0 in-vitro FFABLN COc1ccccc1N1CC[C@@H](NC(=O)c2cc(F)c(F)c(O)c2F)C1 ZINC000183118357 509607906 /nfs/dbraw/zinc/60/79/06/509607906.db2.gz QLWZGKAFFMIRMP-SNVBAGLBSA-N 0 2 366.339 2.827 40 0 FFABLN CCSc1nnc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)s1 ZINC000223630777 509343851 /nfs/dbraw/zinc/34/38/51/509343851.db2.gz PIERSPYPEIPFDM-UHFFFAOYSA-N 0 2 373.481 2.546 40 0 FFABLN O=C([O-])[C@@H]1[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000006725469 219762682 /nfs/dbraw/zinc/76/26/82/219762682.db2.gz WXARGYIITZDDHS-RUYKILAVSA-N 0 2 368.477 2.591 40 0 FFABLN Cc1nc(C)c(C(=O)N2CCC[C@@H](c3cc4nc(C)cc(=O)n4[nH]3)C2)s1 ZINC000100137857 222237125 /nfs/dbraw/zinc/23/71/25/222237125.db2.gz YCVFGHPXVWONQF-CYBMUJFWSA-N 0 2 371.466 2.836 40 0 FFABLN Cc1c(O)nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O ZINC000035315937 506380848 /nfs/dbraw/zinc/38/08/48/506380848.db2.gz DTEITCQBDZYBQN-UHFFFAOYSA-N 0 2 359.329 2.534 40 0 FFABLN COc1ccc(OC)c(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c1 ZINC000005154467 506425353 /nfs/dbraw/zinc/42/53/53/506425353.db2.gz UTZSNBSKEAGWLY-UHFFFAOYSA-N 0 2 356.357 2.656 40 0 FFABLN O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000006742409 506502135 /nfs/dbraw/zinc/50/21/35/506502135.db2.gz CDSWKSKNKCKUKH-NONVJHHQSA-N 0 2 374.868 2.507 40 0 FFABLN CC(C)Cc1c(O)nc(SCC(=O)Nc2ccccc2F)[nH]c1=O ZINC000008574794 506659102 /nfs/dbraw/zinc/65/91/02/506659102.db2.gz DYFGUTAPQUKQBT-UHFFFAOYSA-N 0 2 351.403 2.544 40 0 FFABLN CCOC(=O)c1ccccc1Nc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1 ZINC000005154447 219655680 /nfs/dbraw/zinc/65/56/80/219655680.db2.gz LFAVMBWKXPPGHL-UHFFFAOYSA-N 0 2 368.368 2.815 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN2Cc2ncc[nH]2)n1 ZINC000257286036 223050971 /nfs/dbraw/zinc/05/09/71/223050971.db2.gz PJYPUXDRSBVWJS-AWEZNQCLSA-N 0 2 350.430 2.687 40 0 FFABLN CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(F)c2)s1 ZINC000038602793 506440619 /nfs/dbraw/zinc/44/06/19/506440619.db2.gz VXCACRQQXYCBHA-UHFFFAOYSA-N 0 2 363.461 2.989 40 0 FFABLN O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000006725470 506500737 /nfs/dbraw/zinc/50/07/37/506500737.db2.gz WXARGYIITZDDHS-AQSOIDQJSA-N 0 2 368.477 2.591 40 0 FFABLN O=C(Cc1ccccc1)N1CCC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377685 507781310 /nfs/dbraw/zinc/78/13/10/507781310.db2.gz HQZJGEICNYYWDD-QGZVFWFLSA-N 0 2 374.448 2.959 40 0 FFABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C(N)=O)cc1 ZINC000408553923 513087164 /nfs/dbraw/zinc/08/71/64/513087164.db2.gz ABEMCGZZQZYRDW-UHFFFAOYSA-N 0 2 354.815 2.638 40 0 FFABLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cccnc2)CC1 ZINC000408610606 513089795 /nfs/dbraw/zinc/08/97/95/513089795.db2.gz QOLNUOJVKXOLFP-GOSISDBHSA-N 0 2 371.412 2.585 40 0 FFABLN Cc1nnc([N-]c2cc([C@H]3CCC[N@H+]3Cc3cnn(C)c3)nc(C)n2)s1 ZINC000072382769 571188721 /nfs/dbraw/zinc/18/87/21/571188721.db2.gz OVYBWYTYAAGQLY-OAHLLOKOSA-N 0 2 370.486 2.759 40 0 FFABLN Cc1nnc([N-]c2cc([C@H]3CCC[N@@H+]3Cc3cnn(C)c3)nc(C)n2)s1 ZINC000072382769 571188723 /nfs/dbraw/zinc/18/87/23/571188723.db2.gz OVYBWYTYAAGQLY-OAHLLOKOSA-N 0 2 370.486 2.759 40 0 FFABLN Cc1cc(Nc2nncs2)nc([C@H]2CCCN(c3cnccn3)C2)n1 ZINC000072359998 136144744 /nfs/dbraw/zinc/14/47/44/136144744.db2.gz PTUILRURKLZDFD-LBPRGKRZSA-N 0 2 354.443 2.554 40 0 FFABLN CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2[S@@]1=O ZINC000005721955 506454248 /nfs/dbraw/zinc/45/42/48/506454248.db2.gz GBEMLYVQENFNCL-IVCQMTBJSA-N 0 2 358.419 2.542 40 0 FFABLN CCCCc1cc(=O)oc2c(C)c(O)c(-c3ccn4nnnc4n3)cc12 ZINC000011866513 506799730 /nfs/dbraw/zinc/79/97/30/506799730.db2.gz GGWPYJFHSPROBU-UHFFFAOYSA-N 0 2 351.366 2.649 40 0 FFABLN COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1F ZINC000224034393 509353926 /nfs/dbraw/zinc/35/39/26/509353926.db2.gz MWZJBCVBTZXJGK-UHFFFAOYSA-N 0 2 363.461 2.987 40 0 FFABLN Cc1nc2sc3c(O)n(-c4ccccc4)c(=O)c-3c(N)c2c(C)c1C ZINC000261526913 534620471 /nfs/dbraw/zinc/62/04/71/534620471.db2.gz PMFCPDCBNFFXCB-INIZCTEOSA-N 0 2 351.431 2.724 40 0 FFABLN CCc1cc(C(=O)N2CCCC[C@H]2c2cc(=O)n3[nH]c(C)cc3n2)no1 ZINC000257270548 529511981 /nfs/dbraw/zinc/51/19/81/529511981.db2.gz MUROMFNAWMOVLH-HNNXBMFYSA-N 0 2 355.398 2.661 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN2Cc2ccnn2C)n1 ZINC000257214340 223024432 /nfs/dbraw/zinc/02/44/32/223024432.db2.gz CLQJWJXNRKSFKP-MRXNPFEDSA-N 0 2 364.457 2.698 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN2Cc2cc[nH]n2)n1 ZINC000257337437 223070805 /nfs/dbraw/zinc/07/08/05/223070805.db2.gz YSTMZWLKGUNRCZ-OAHLLOKOSA-N 0 2 350.430 2.687 40 0 FFABLN C[C@@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 ZINC000003784667 506349782 /nfs/dbraw/zinc/34/97/82/506349782.db2.gz OXVFDZYQLGRLCD-PXAZEXFGSA-N 0 2 372.446 2.651 40 0 in-vitro FFABLN CCN(CC)C(=O)CSc1nc(O)c(C)c(=O)n1-c1ccc(C)cc1 ZINC000059203435 507495281 /nfs/dbraw/zinc/49/52/81/507495281.db2.gz HHORJODWPMDMBK-UHFFFAOYSA-N 0 2 361.467 2.515 40 0 FFABLN CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(F)ccc1OC ZINC000223689612 509345740 /nfs/dbraw/zinc/34/57/40/509345740.db2.gz VJCLTGFFGFLDNB-UHFFFAOYSA-N 0 2 353.371 2.812 40 0 FFABLN Cc1cc(NS(=O)(=O)c2cc(C)oc2C)n(-c2cc(C)nc(C)n2)n1 ZINC000183126194 509613167 /nfs/dbraw/zinc/61/31/67/509613167.db2.gz GAFUWRMRVOBZRQ-UHFFFAOYSA-N 0 2 361.427 2.598 40 0 FFABLN O=C([O-])CNC(=O)C[N@@H+]1Cc2cc(Cl)ccc2C[C@@H]1c1ccccc1 ZINC000262162573 510196578 /nfs/dbraw/zinc/19/65/78/510196578.db2.gz CDKFOTAHKYWFKF-QGZVFWFLSA-N 0 2 358.825 2.640 40 0 FFABLN O=C([O-])CNC(=O)C[N@H+]1Cc2cc(Cl)ccc2C[C@@H]1c1ccccc1 ZINC000262162573 510196584 /nfs/dbraw/zinc/19/65/84/510196584.db2.gz CDKFOTAHKYWFKF-QGZVFWFLSA-N 0 2 358.825 2.640 40 0 FFABLN O=C1O[C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2ccccc21 ZINC000016524557 220186811 /nfs/dbraw/zinc/18/68/11/220186811.db2.gz UMFZUPAJBPCHAW-CQSZACIVSA-N 0 2 370.361 3.000 40 0 FFABLN COCc1ccc(C(=O)N2CCC(c3cc4nc(C)cc(=O)n4[nH]3)CC2)o1 ZINC000019117204 220235687 /nfs/dbraw/zinc/23/56/87/220235687.db2.gz JUWCJUDFOXDNRF-UHFFFAOYSA-N 0 2 370.409 2.503 40 0 FFABLN Cc1cc2nc(C[C@@H](NC(=O)c3ccccn3)c3ccccc3)cc(=O)n2[nH]1 ZINC000019130035 220236817 /nfs/dbraw/zinc/23/68/17/220236817.db2.gz JDGMGSHKYHGHLJ-GOSISDBHSA-N 0 2 373.416 2.852 40 0 FFABLN Cc1nc2cc([C@H]3CCCN(C(=O)c4cscn4)C3)[nH]n2c(=O)c1C ZINC000100137674 222237337 /nfs/dbraw/zinc/23/73/37/222237337.db2.gz IHEGYMSYXFORIC-LBPRGKRZSA-N 0 2 357.439 2.528 40 0 FFABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 ZINC000004884916 506402650 /nfs/dbraw/zinc/40/26/50/506402650.db2.gz GLCLWHSTSDOMRX-UHFFFAOYSA-N 0 2 363.439 2.718 40 0 FFABLN CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)c(C)s1 ZINC000006680058 506497456 /nfs/dbraw/zinc/49/74/56/506497456.db2.gz ZTFFOBCMLZCXIE-UHFFFAOYSA-N 0 2 354.453 2.616 40 0 FFABLN O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000006741161 506501994 /nfs/dbraw/zinc/50/19/94/506501994.db2.gz HRVUUKZCSCDEOB-FZCLSBEQSA-N 0 2 374.868 2.507 40 0 FFABLN CCOc1ccccc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl ZINC000223327220 509336031 /nfs/dbraw/zinc/33/60/31/509336031.db2.gz JQOONHCOIRHLPP-UHFFFAOYSA-N 0 2 368.798 2.974 40 0 FFABLN CC(C)(C)c1cc(N2CCC(c3nncn3C3CC3)CC2)nc(C(=O)[O-])[nH+]1 ZINC000567275654 518442991 /nfs/dbraw/zinc/44/29/91/518442991.db2.gz WNOPYHSLOXSTIN-UHFFFAOYSA-N 0 2 370.457 2.783 40 0 FFABLN O=C([O-])CNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329045928 223130590 /nfs/dbraw/zinc/13/05/90/223130590.db2.gz TXLYAHKQNTVUKR-UHFFFAOYSA-N 0 2 368.824 2.749 40 0 FFABLN O=C([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccccc3)no2)cc1 ZINC000015675075 220158987 /nfs/dbraw/zinc/15/89/87/220158987.db2.gz AYYZGJAYHPFTLI-SJORKVTESA-N 0 2 365.389 2.743 40 0 biogenic,in-vitro FFABLN O=C([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccccc3)no2)cc1 ZINC000015675075 220158990 /nfs/dbraw/zinc/15/89/90/220158990.db2.gz AYYZGJAYHPFTLI-SJORKVTESA-N 0 2 365.389 2.743 40 0 biogenic,in-vitro FFABLN Cc1ccc(S(=O)(=O)Nc2cccc(CN3CCOCC3)c2)s1 ZINC000019217313 220240845 /nfs/dbraw/zinc/24/08/45/220240845.db2.gz IELSARSZCLYTSI-UHFFFAOYSA-N 0 2 352.481 2.690 40 0 FFABLN CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@]1=O ZINC000005721957 506454958 /nfs/dbraw/zinc/45/49/58/506454958.db2.gz GBEMLYVQENFNCL-CPJLOUKISA-N 0 2 358.419 2.542 40 0 FFABLN Cc1ccccc1-n1cccc1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006969389 506520799 /nfs/dbraw/zinc/52/07/99/506520799.db2.gz YXTBOIJXKZHRKG-SFQUDFHCSA-N 0 2 372.384 2.847 40 0 FFABLN O=C(C1CCCC1)N1CCC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377956 507780896 /nfs/dbraw/zinc/78/08/96/507780896.db2.gz MPZJWXISWMMZKD-OAHLLOKOSA-N 0 2 352.442 2.906 40 0 FFABLN CC(C)Sc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1 ZINC000225579557 509377339 /nfs/dbraw/zinc/37/73/39/509377339.db2.gz BTDYBWQXRSGHNP-UHFFFAOYSA-N 0 2 373.481 2.611 40 0 FFABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N[C@H](C)CCc1ccccc1 ZINC000225878994 509391509 /nfs/dbraw/zinc/39/15/09/509391509.db2.gz YOZAMCUXCCXCFR-LLVKDONJSA-N 0 2 367.496 2.574 40 0 FFABLN COCOc1ccc(-c2oc3cc(OCOC)cc(=O)c-3c(O)c2O)cc1 ZINC000065743105 221235652 /nfs/dbraw/zinc/23/56/52/221235652.db2.gz DEKADMRWDRKBMB-UHFFFAOYSA-N 0 2 374.345 2.837 40 0 in-vitro FFABLN Cc1nc(C)c(Cc2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)c(=O)[nH]1 ZINC000100776225 222253278 /nfs/dbraw/zinc/25/32/78/222253278.db2.gz WIBKKTZMPLXUJY-UHFFFAOYSA-N 0 2 365.368 2.944 40 0 FFABLN N#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000006257932 506472527 /nfs/dbraw/zinc/47/25/27/506472527.db2.gz SWHVGVVHFSZLNI-SFQUDFHCSA-N 0 2 370.368 2.831 40 0 FFABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1C(C)(C)C ZINC000006961448 506520289 /nfs/dbraw/zinc/52/02/89/506520289.db2.gz CKAZOGXUEVFYHS-MHWRWJLKSA-N 0 2 366.421 2.921 40 0 FFABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(OCC)cc2)nc1C ZINC000223254908 509333007 /nfs/dbraw/zinc/33/30/07/509333007.db2.gz VMUAZEVHIZQUMM-UHFFFAOYSA-N 0 2 370.452 2.828 40 0 FFABLN COC(=O)c1cccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)c1 ZINC000223940734 509351494 /nfs/dbraw/zinc/35/14/94/509351494.db2.gz OXSVYSZBTCCJGW-UHFFFAOYSA-N 0 2 373.481 2.626 40 0 FFABLN COc1ccc(F)cc1S(=O)(=O)Nc1nnc(SC(C)C)s1 ZINC000223981713 509353735 /nfs/dbraw/zinc/35/37/35/509353735.db2.gz KBDKIHSNMNMKLT-UHFFFAOYSA-N 0 2 363.461 2.987 40 0 FFABLN Cc1nc2cc([C@@H]3CCN(C(=O)c4ccccc4F)C3)[nH]n2c(=O)c1C ZINC000012745475 506893757 /nfs/dbraw/zinc/89/37/57/506893757.db2.gz JPJZXCCOXGRPKK-CYBMUJFWSA-N 0 2 354.385 2.821 40 0 FFABLN CSc1ccccc1Nc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1 ZINC000329016414 511968578 /nfs/dbraw/zinc/96/85/78/511968578.db2.gz NFZCHJSSNJTMST-UHFFFAOYSA-N 0 2 366.446 2.949 40 0 FFABLN Cc1noc(C)c1CO[C@H]1CCN(c2cc(C(C)(C)C)[nH+]c(C(=O)[O-])n2)C1 ZINC000568515588 519079810 /nfs/dbraw/zinc/07/98/10/519079810.db2.gz YPKVWOHXIRVNNJ-ZDUSSCGKSA-N 0 2 374.441 2.873 40 0 FFABLN CCOc1ccc2nc(Nc3ncc(C(=O)OC)c(C)n3)nc(C)c2c1 ZINC000020634163 521305586 /nfs/dbraw/zinc/30/55/86/521305586.db2.gz LCLRKQUTHUIURD-UHFFFAOYSA-N 0 2 353.382 2.966 40 0 FFABLN Cc1nnc([N-]c2cc([C@@H]3CCC[N@H+]3Cc3cnn(C)c3)nc(C)n2)s1 ZINC000072382768 571188742 /nfs/dbraw/zinc/18/87/42/571188742.db2.gz OVYBWYTYAAGQLY-HNNXBMFYSA-N 0 2 370.486 2.759 40 0 FFABLN Cc1nnc([N-]c2cc([C@@H]3CCC[N@@H+]3Cc3cnn(C)c3)nc(C)n2)s1 ZINC000072382768 571188743 /nfs/dbraw/zinc/18/87/43/571188743.db2.gz OVYBWYTYAAGQLY-HNNXBMFYSA-N 0 2 370.486 2.759 40 0 FFABLN Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)[nH]n1 ZINC000223313790 509335655 /nfs/dbraw/zinc/33/56/55/509335655.db2.gz FKXBVSNKTGGGAV-UHFFFAOYSA-N 0 2 370.390 2.620 40 0 FFABLN CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1Cl ZINC000223696110 509345288 /nfs/dbraw/zinc/34/52/88/509345288.db2.gz FFWXQHJWLOHBJN-UHFFFAOYSA-N 0 2 358.803 2.922 40 0 FFABLN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000005329459 204203458 /nfs/dbraw/zinc/20/34/58/204203458.db2.gz CPXUZOPRTUHDQV-UHFFFAOYSA-N 0 2 364.398 2.762 40 0 FFABLN Nc1nnc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)s1 ZINC000014607809 206312032 /nfs/dbraw/zinc/31/20/32/206312032.db2.gz QRBVGCTWMWVWRA-UHFFFAOYSA-N 0 2 362.465 2.914 40 0 FFABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(OC)cc1)CCC2 ZINC000059456193 507500953 /nfs/dbraw/zinc/50/09/53/507500953.db2.gz GZVAFSLKOXZTJX-UHFFFAOYSA-N 0 2 367.448 2.833 40 0 FFABLN Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Nc1nc2c(s1)CCCC2 ZINC000223323162 509335881 /nfs/dbraw/zinc/33/58/81/509335881.db2.gz ITFLYSWJKGUVKU-UHFFFAOYSA-N 0 2 365.436 2.566 40 0 FFABLN Cc1cccc(NS(=O)(=O)N2CCC3(CCCCC3)CC2)c1C(N)=O ZINC000408337845 513047164 /nfs/dbraw/zinc/04/71/64/513047164.db2.gz DJIRGDANVBMYET-UHFFFAOYSA-N 0 2 365.499 2.797 40 0 FFABLN CN1C(CNc2cccc[nH+]2)=C([O-])c2sc(Cl)cc2S1(=O)=O ZINC000521813803 517858836 /nfs/dbraw/zinc/85/88/36/517858836.db2.gz IVXSKOFVQNVOBF-UHFFFAOYSA-N 0 2 357.844 2.769 40 0 FFABLN NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1C(=O)OCc1ccccc1 ZINC000032068471 506227787 /nfs/dbraw/zinc/22/77/87/506227787.db2.gz IJCVNIZXCWRNKZ-QGZVFWFLSA-N 0 2 362.389 2.573 40 0 FFABLN NC1=NC(=O)C(Cc2c[nH]c3ccccc23)N1C(=O)OCc1ccccc1 ZINC000032068471 506227794 /nfs/dbraw/zinc/22/77/94/506227794.db2.gz IJCVNIZXCWRNKZ-QGZVFWFLSA-N 0 2 362.389 2.573 40 0 FFABLN CC(C)Oc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006346041 506477042 /nfs/dbraw/zinc/47/70/42/506477042.db2.gz VCBYXUMXNHBIRU-XNTDXEJSSA-N 0 2 351.362 2.535 40 0 FFABLN O=C(CSc1nnc(-c2ccc(O)cc2)c(=O)[nH]1)Nc1ccccc1 ZINC000016777443 507106095 /nfs/dbraw/zinc/10/60/95/507106095.db2.gz QSAYRLPKYVJYMF-UHFFFAOYSA-N 0 2 354.391 2.681 40 0 FFABLN CCOC(=O)c1cc(NS(=O)(=O)c2c(C)noc2C)ccc1Cl ZINC000225680297 509384008 /nfs/dbraw/zinc/38/40/08/509384008.db2.gz VABZAPLIGVQRII-UHFFFAOYSA-N 0 2 358.803 2.922 40 0 FFABLN Cc1cc2nc([C@@H]3CCCCN3C(=O)c3scnc3C)cc(=O)n2[nH]1 ZINC000257203363 509956076 /nfs/dbraw/zinc/95/60/76/509956076.db2.gz APQOFIVSPCFWJI-ZDUSSCGKSA-N 0 2 357.439 2.876 40 0 FFABLN O=C([O-])CNc1nc(Nc2ccc(Cl)cc2Cl)cc(C2CC2)[nH+]1 ZINC000328962930 511956790 /nfs/dbraw/zinc/95/67/90/511956790.db2.gz BKUNJLLULQKIDD-UHFFFAOYSA-N 0 2 353.209 2.745 40 0 FFABLN O=C(CSc1nnc(-c2ccc(O)cc2)c(=O)[nH]1)Nc1ccc(F)cc1 ZINC000016777447 204641925 /nfs/dbraw/zinc/64/19/25/204641925.db2.gz NEAJVYMJVLBOAG-UHFFFAOYSA-N 0 2 372.381 2.820 40 0 FFABLN Cc1cc(Nc2nncs2)nc([C@H]2CCCN(c3ncccn3)C2)n1 ZINC000072360050 136144792 /nfs/dbraw/zinc/14/47/92/136144792.db2.gz GVXYHZCTANWFKP-LBPRGKRZSA-N 0 2 354.443 2.554 40 0 FFABLN CCc1cc(=O)n2[nH]c([C@@H]3CCN(C(=O)c4cc(C(C)C)on4)C3)cc2n1 ZINC000012276561 506843315 /nfs/dbraw/zinc/84/33/15/506843315.db2.gz KILJHBJPNMGPSX-GFCCVEGCSA-N 0 2 369.425 2.738 40 0 FFABLN CCc1cc(=O)n2[nH]c([C@H]3CCN(C(=O)c4cc(C(C)C)on4)C3)cc2n1 ZINC000012276562 506843446 /nfs/dbraw/zinc/84/34/46/506843446.db2.gz KILJHBJPNMGPSX-LBPRGKRZSA-N 0 2 369.425 2.738 40 0 FFABLN CCc1c(C)nn2c1[nH]c(CCCn1cnc3ccccc3c1=O)cc2=O ZINC000100775765 508240199 /nfs/dbraw/zinc/24/01/99/508240199.db2.gz XTSHJXNNECNKRY-UHFFFAOYSA-N 0 2 363.421 2.648 40 0 FFABLN CCc1c(C)[nH]n2c1nc(CCCn1cnc3ccccc3c1=O)cc2=O ZINC000100775765 508240203 /nfs/dbraw/zinc/24/02/03/508240203.db2.gz XTSHJXNNECNKRY-UHFFFAOYSA-N 0 2 363.421 2.648 40 0 FFABLN O=C(Cc1ccccc1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000257323226 509980249 /nfs/dbraw/zinc/98/02/49/509980249.db2.gz WJGDBLTWFMNVTN-INIZCTEOSA-N 0 2 360.421 2.569 40 0 FFABLN O=C([O-])CNc1nc(Nc2c(Cl)cccc2Cl)cc(C2CC2)[nH+]1 ZINC000328956985 511955487 /nfs/dbraw/zinc/95/54/87/511955487.db2.gz AIAMQVPYCPDQBD-UHFFFAOYSA-N 0 2 353.209 2.745 40 0 FFABLN COC(=O)c1c(C)nc(Nc2nc(C)c3cccc(OC)c3n2)nc1C ZINC000020634128 507229886 /nfs/dbraw/zinc/22/98/86/507229886.db2.gz QEPLMXAEASJGSQ-UHFFFAOYSA-N 0 2 353.382 2.884 40 0 FFABLN CCCCc1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1 ZINC000001848453 204021407 /nfs/dbraw/zinc/02/14/07/204021407.db2.gz FOXXETYKGBEDOH-UHFFFAOYSA-N 0 2 354.457 2.640 40 0 FFABLN CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2[S@]1=O ZINC000005721959 204221997 /nfs/dbraw/zinc/22/19/97/204221997.db2.gz GBEMLYVQENFNCL-LMKMVOKYSA-N 0 2 358.419 2.542 40 0 FFABLN CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(OC)ccc1OC ZINC000006316418 204244397 /nfs/dbraw/zinc/24/43/97/204244397.db2.gz QJCMYKYJAOZRDO-UHFFFAOYSA-N 0 2 365.407 2.681 40 0 FFABLN CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c2ccccc21 ZINC000006948166 506519347 /nfs/dbraw/zinc/51/93/47/506519347.db2.gz ZLXOAIASNZSEJK-MHWRWJLKSA-N 0 2 360.373 2.723 40 0 FFABLN Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000008570770 506659301 /nfs/dbraw/zinc/65/93/01/506659301.db2.gz LXJHIKCDEZGCTG-OQLLNIDSSA-N 0 2 351.318 2.570 40 0 FFABLN Cc1ncsc1C(=O)N1CCC(c2cc3nc(C)cc(=O)n3[nH]2)CC1 ZINC000019117193 507155864 /nfs/dbraw/zinc/15/58/64/507155864.db2.gz SGUDPTZDSQKRKL-UHFFFAOYSA-N 0 2 357.439 2.528 40 0 FFABLN O=C([O-])CNc1nc(NCc2ccccc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329017952 511968560 /nfs/dbraw/zinc/96/85/60/511968560.db2.gz NODHPAYCFGWCKH-UHFFFAOYSA-N 0 2 368.824 2.749 40 0 FFABLN CCCc1ccc2c(N)c3c(=O)n(-c4ccccc4)c(O)c-3sc2n1 ZINC000261526626 210007189 /nfs/dbraw/zinc/00/71/89/210007189.db2.gz FBTPGMWYPJPCAV-MRXNPFEDSA-N 0 2 351.431 2.752 40 0 FFABLN CCc1c(C)nn2c1[nH]c([C@H]1CCN(C(=O)CC[C@@H]3CCCO3)C1)cc2=O ZINC000012276416 207352511 /nfs/dbraw/zinc/35/25/11/207352511.db2.gz NBEQCYAZTXNQJK-GJZGRUSLSA-N 0 2 372.469 2.581 40 0 FFABLN CCc1c(C)[nH]n2c1nc([C@H]1CCN(C(=O)CC[C@@H]3CCCO3)C1)cc2=O ZINC000012276416 207352516 /nfs/dbraw/zinc/35/25/16/207352516.db2.gz NBEQCYAZTXNQJK-GJZGRUSLSA-N 0 2 372.469 2.581 40 0 FFABLN Cc1noc([C@@H]2C[N@H+](Cc3ccc(-c4ccccc4C(=O)[O-])o3)CCO2)n1 ZINC000257226369 509959814 /nfs/dbraw/zinc/95/98/14/509959814.db2.gz FKJNDPBTXOHWQR-KRWDZBQOSA-N 0 2 369.377 2.910 40 0 FFABLN Cc1noc([C@@H]2C[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])o3)CCO2)n1 ZINC000257226369 509959823 /nfs/dbraw/zinc/95/98/23/509959823.db2.gz FKJNDPBTXOHWQR-KRWDZBQOSA-N 0 2 369.377 2.910 40 0 FFABLN CCOC(=O)c1cnc(Nc2nc(C)c3cccc(OC)c3n2)nc1C ZINC000020634063 521573918 /nfs/dbraw/zinc/57/39/18/521573918.db2.gz PGYVVHOQPOBEPQ-UHFFFAOYSA-N 0 2 353.382 2.966 40 0 FFABLN COc1cc(C)c(NC(=O)Cc2nn3c(nc(C)cc3=O)[nH]2)cc1C(C)C ZINC000019567174 507180164 /nfs/dbraw/zinc/18/01/64/507180164.db2.gz UPPYQUHIZFYRBJ-UHFFFAOYSA-N 0 2 369.425 2.760 40 0 FFABLN COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1Cl ZINC000222844133 509324211 /nfs/dbraw/zinc/32/42/11/509324211.db2.gz LIIZGMLSZYETGG-UHFFFAOYSA-N 0 2 351.862 2.723 40 0 FFABLN O=C([O-])c1ccccc1-c1ccc(C[N@@H+]2CCO[C@H](c3cc[nH]n3)C2)o1 ZINC000257279774 526395309 /nfs/dbraw/zinc/39/53/09/526395309.db2.gz OIDFALMFXGMBJM-SFHVURJKSA-N 0 2 353.378 2.941 40 0 FFABLN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CCO[C@H](c3cc[nH]n3)C2)o1 ZINC000257279774 526395314 /nfs/dbraw/zinc/39/53/14/526395314.db2.gz OIDFALMFXGMBJM-SFHVURJKSA-N 0 2 353.378 2.941 40 0 FFABLN Cc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)c4cc(C5CC5)on4)C3)cc2n1 ZINC000100137941 209209321 /nfs/dbraw/zinc/20/93/21/209209321.db2.gz NSLUWIVZUBKQLQ-CYBMUJFWSA-N 0 2 367.409 2.629 40 0 FFABLN CCOC(=O)c1ccccc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000005154443 207084154 /nfs/dbraw/zinc/08/41/54/207084154.db2.gz RVHNBEKZPUKRDP-UHFFFAOYSA-N 0 2 350.378 2.676 40 0 FFABLN CCc1nn2c([nH]c([C@@H]3CCN(C(=O)c4oc(C)nc4C)C3)cc2=O)c1C ZINC000012276294 207353460 /nfs/dbraw/zinc/35/34/60/207353460.db2.gz JZUDSKUSCVUGIX-CYBMUJFWSA-N 0 2 369.425 2.540 40 0 FFABLN CCc1[nH]n2c(nc([C@@H]3CCN(C(=O)c4oc(C)nc4C)C3)cc2=O)c1C ZINC000012276294 207353462 /nfs/dbraw/zinc/35/34/62/207353462.db2.gz JZUDSKUSCVUGIX-CYBMUJFWSA-N 0 2 369.425 2.540 40 0 FFABLN CC(C)(C)c1nc(=NC(=O)N2CCO[C@]3(CCc4ccccc43)C2)s[nH]1 ZINC000328841834 258122261 /nfs/dbraw/zinc/12/22/61/258122261.db2.gz ZUJOVVINTMQAET-LJQANCHMSA-N 0 2 372.494 2.963 40 0 FFABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1 ZINC000004148338 506362874 /nfs/dbraw/zinc/36/28/74/506362874.db2.gz SAKCVBSZNULADI-UHFFFAOYSA-N 0 2 371.418 2.965 40 0 FFABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1 ZINC000225805027 509389706 /nfs/dbraw/zinc/38/97/06/509389706.db2.gz BXFFMUYUDQKLSL-UHFFFAOYSA-N 0 2 372.497 2.798 40 0 FFABLN Cc1ccc(-n2c(SCC(=O)NC(C)(C)C)nc(O)c(C)c2=O)cc1 ZINC000408886176 513094958 /nfs/dbraw/zinc/09/49/58/513094958.db2.gz DWFLFJNLNXKWOF-UHFFFAOYSA-N 0 2 361.467 2.562 40 0 FFABLN CCc1c(C)nc2cc([C@H]3CCCN(C(=O)c4cscn4)C3)[nH]n2c1=O ZINC000012134715 207341588 /nfs/dbraw/zinc/34/15/88/207341588.db2.gz MZVWMRLREJWPFB-LBPRGKRZSA-N 0 2 371.466 2.782 40 0 FFABLN Cc1cc(=O)n2[nH]c([C@@H]3CCN(C(=O)CCc4ccccc4)C3)cc2n1 ZINC000013225629 506932352 /nfs/dbraw/zinc/93/23/52/506932352.db2.gz KXUTXFGIOGYSSQ-MRXNPFEDSA-N 0 2 350.422 2.692 40 0 FFABLN C[C@@]1(C(=O)[O-])CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000142211514 508822632 /nfs/dbraw/zinc/82/26/32/508822632.db2.gz ABVVGJKUNYOPGP-SFHVURJKSA-N 0 2 367.413 2.517 40 0 FFABLN Cc1noc(C)c1S(=O)(=O)Nc1cnc(Oc2ccccc2F)nc1 ZINC000224288230 509356033 /nfs/dbraw/zinc/35/60/33/509356033.db2.gz ZEUOKPBSDVIYJJ-UHFFFAOYSA-N 0 2 364.358 2.814 40 0 FFABLN C[NH+](C)Cc1c[nH]c([C@@H]2C[N@@H+](Cc3ccnc4ccccc34)CCO2)n1 ZINC000257291024 509973209 /nfs/dbraw/zinc/97/32/09/509973209.db2.gz QFGUSKXRGTUSPG-IBGZPJMESA-N 0 2 351.454 2.593 40 0 FFABLN O=C([O-])CNc1nc(Nc2cc(Cl)ccc2Cl)cc(C2CC2)[nH+]1 ZINC000329062436 511974937 /nfs/dbraw/zinc/97/49/37/511974937.db2.gz WYCXUSRWCTVSAA-UHFFFAOYSA-N 0 2 353.209 2.745 40 0 FFABLN Cc1nn2c(ncc(C(=O)Nc3ccc4nc(C(C)C)sc4c3)c2=O)[nH]1 ZINC000100770705 209217054 /nfs/dbraw/zinc/21/70/54/209217054.db2.gz SWGFMGQBRMSQLE-UHFFFAOYSA-N 0 2 368.422 2.711 40 0 FFABLN O=C(Cc1ccccc1)N1CC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000257323227 509978956 /nfs/dbraw/zinc/97/89/56/509978956.db2.gz WJGDBLTWFMNVTN-MRXNPFEDSA-N 0 2 360.421 2.569 40 0 FFABLN CSc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NCC(=O)[O-])n2)c1 ZINC000329071606 511977355 /nfs/dbraw/zinc/97/73/55/511977355.db2.gz ZRKBRKQYRTUBMT-UHFFFAOYSA-N 0 2 366.446 2.949 40 0 FFABLN CCNC(=O)NS(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)nc1 ZINC000006244561 207134047 /nfs/dbraw/zinc/13/40/47/207134047.db2.gz AXSHFVHIDQLLCF-UHFFFAOYSA-N 0 2 371.871 2.894 40 0 FFABLN O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000006741160 207158408 /nfs/dbraw/zinc/15/84/08/207158408.db2.gz HRVUUKZCSCDEOB-ATLSCFEFSA-N 0 2 374.868 2.507 40 0 FFABLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000005006519 506414486 /nfs/dbraw/zinc/41/44/86/506414486.db2.gz SECGPWRFBKOJBB-FOWTUZBSSA-N 0 2 364.357 2.623 40 0 FFABLN CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1 ZINC000006939125 506519681 /nfs/dbraw/zinc/51/96/81/506519681.db2.gz FONZEDXTFVTUEJ-HNEYUBDGSA-N 0 2 365.389 2.925 40 0 FFABLN COc1ccccc1NS(=O)(=O)c1cc2oc(=O)n(C)c2cc1Cl ZINC000223345487 509335610 /nfs/dbraw/zinc/33/56/10/509335610.db2.gz RUBUCOPDKXKYFZ-UHFFFAOYSA-N 0 2 368.798 2.594 40 0 FFABLN Cc1cc2nc([C@@H]3CCCCN3C(=O)c3c(C)noc3C)cc(=O)n2[nH]1 ZINC000257239216 509961147 /nfs/dbraw/zinc/96/11/47/509961147.db2.gz HOKXGWWRKRPPSG-AWEZNQCLSA-N 0 2 355.398 2.716 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN2Cc2cn(C)cn2)n1 ZINC000257231610 509962016 /nfs/dbraw/zinc/96/20/16/509962016.db2.gz GHLGRTCTPWFCBU-INIZCTEOSA-N 0 2 364.457 2.698 40 0 FFABLN C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000408960016 513095718 /nfs/dbraw/zinc/09/57/18/513095718.db2.gz IADHOIOXEARPHR-GDNBJRDFSA-N 0 2 371.418 2.664 40 0 FFABLN CCc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)c4scnc4C)C3)cc2n1 ZINC000100138182 209210908 /nfs/dbraw/zinc/21/09/08/209210908.db2.gz DMCPIJVUKFMTON-LBPRGKRZSA-N 0 2 371.466 2.782 40 0 FFABLN CC(=O)Nc1ccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1 ZINC000005154517 207084715 /nfs/dbraw/zinc/08/47/15/207084715.db2.gz ZHKRHURCVKOECL-UHFFFAOYSA-N 0 2 353.357 2.597 40 0 FFABLN C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c2ccccc21 ZINC000006295906 506474289 /nfs/dbraw/zinc/47/42/89/506474289.db2.gz HHSXIGZJBKUWSS-GZTJUZNOSA-N 0 2 372.384 2.889 40 0 FFABLN COc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3)n[nH]2)c1 ZINC000105939984 508385350 /nfs/dbraw/zinc/38/53/50/508385350.db2.gz RWHVLKXIQHPJJC-UHFFFAOYSA-N 0 2 359.407 2.895 40 0 FFABLN CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3cccs3)sc2c1 ZINC000002675191 506287825 /nfs/dbraw/zinc/28/78/25/506287825.db2.gz GFEOGZZRWXNYEJ-UHFFFAOYSA-N 0 2 374.490 2.562 40 0 FFABLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3[N+](=O)[O-])C2=O)c1 ZINC000005815406 506457292 /nfs/dbraw/zinc/45/72/92/506457292.db2.gz DTCHIUIFAFDOQW-GXDHUFHOSA-N 0 2 351.318 2.570 40 0 FFABLN CCOC(=O)c1sc(NS(=O)(=O)c2cc(C)ccc2OC)nc1C ZINC000223254602 509333383 /nfs/dbraw/zinc/33/33/83/509333383.db2.gz KSHOAMKNPARLNZ-UHFFFAOYSA-N 0 2 370.452 2.746 40 0 FFABLN CN(C)c1cccc(CC[C@H]2CCCCN2C(=O)C2CC[NH+](C)CC2)[nH+]1 ZINC000257238304 509961360 /nfs/dbraw/zinc/96/13/60/509961360.db2.gz HKJLUUDMKPJFMB-LJQANCHMSA-N 0 2 358.530 2.803 40 0 FFABLN Cc1c(Nc2cc(C3CC3)[nH+]c(NCC(=O)[O-])n2)cccc1C(F)(F)F ZINC000329061282 511975955 /nfs/dbraw/zinc/97/59/55/511975955.db2.gz WQGIOMWPDMLIER-UHFFFAOYSA-N 0 2 366.343 2.765 40 0 FFABLN O=C([O-])CCCCC[N@H+](Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000575421111 518216920 /nfs/dbraw/zinc/21/69/20/518216920.db2.gz NAGOSFAPNHIMLO-HNNXBMFYSA-N 0 2 373.902 2.974 40 0 FFABLN O=C([O-])CCCCC[N@@H+](Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000575421111 518216924 /nfs/dbraw/zinc/21/69/24/518216924.db2.gz NAGOSFAPNHIMLO-HNNXBMFYSA-N 0 2 373.902 2.974 40 0 FFABLN Cc1noc(C)c1CO[C@@H]1CCN(c2cc(C(C)(C)C)[nH+]c(C(=O)[O-])n2)C1 ZINC000568515587 519079365 /nfs/dbraw/zinc/07/93/65/519079365.db2.gz YPKVWOHXIRVNNJ-CYBMUJFWSA-N 0 2 374.441 2.873 40 0 FFABLN O=C([O-])CNc1nc(Nc2cc(F)ccc2F)cc(-c2ccccc2)[nH+]1 ZINC000329045468 210133237 /nfs/dbraw/zinc/13/32/37/210133237.db2.gz TVLXMURWZSOISL-UHFFFAOYSA-N 0 2 356.332 2.506 40 0 FFABLN Cc1noc([C@H]2C[N@H+](Cc3ccc(-c4ccccc4C(=O)[O-])o3)CCO2)n1 ZINC000257226370 223027555 /nfs/dbraw/zinc/02/75/55/223027555.db2.gz FKJNDPBTXOHWQR-QGZVFWFLSA-N 0 2 369.377 2.910 40 0 FFABLN Cc1noc([C@H]2C[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])o3)CCO2)n1 ZINC000257226370 223027558 /nfs/dbraw/zinc/02/75/58/223027558.db2.gz FKJNDPBTXOHWQR-QGZVFWFLSA-N 0 2 369.377 2.910 40 0 FFABLN CCOCCc1c(O)nc(SCCOc2ccc(C)c(C)c2)[nH]c1=O ZINC000013570993 220075686 /nfs/dbraw/zinc/07/56/86/220075686.db2.gz IYLPPPMPJSXREY-UHFFFAOYSA-N 0 2 364.467 2.842 40 0 FFABLN CCc1c(C)nn2c1[nH]c([C@H]1CCN(C(=O)c3oc(C)nc3C)C1)cc2=O ZINC000012276428 506843276 /nfs/dbraw/zinc/84/32/76/506843276.db2.gz RPYNVXUTADKGFD-ZDUSSCGKSA-N 0 2 369.425 2.540 40 0 FFABLN CCc1c(C)[nH]n2c1nc([C@H]1CCN(C(=O)c3oc(C)nc3C)C1)cc2=O ZINC000012276428 506843287 /nfs/dbraw/zinc/84/32/87/506843287.db2.gz RPYNVXUTADKGFD-ZDUSSCGKSA-N 0 2 369.425 2.540 40 0 FFABLN O=C(NCc1ccc(N2CCCCC2)[nH+]c1)c1s[n-]c(=O)c1Cl ZINC000282888804 511149730 /nfs/dbraw/zinc/14/97/30/511149730.db2.gz BVOCBPYJDUDDCO-UHFFFAOYSA-N 0 2 352.847 2.817 40 0 FFABLN O=C([O-])CNc1nc(Nc2ccc(OC(F)F)cc2)cc(C2CC2)[nH+]1 ZINC000328995223 571132467 /nfs/dbraw/zinc/13/24/67/571132467.db2.gz JHJMIQBVNIBGEA-UHFFFAOYSA-N 0 2 350.325 3.196 40 0 FFABLN O=C([O-])CNc1nc(Nc2cccc(Cl)c2Cl)cc(C2CC2)[nH+]1 ZINC000329015891 210131009 /nfs/dbraw/zinc/13/10/09/210131009.db2.gz NDHXLEFEHHUIHQ-UHFFFAOYSA-N 0 2 353.209 2.745 40 0 FFABLN CCc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)c4c(C)noc4C)C3)cc2n1 ZINC000012134585 506822298 /nfs/dbraw/zinc/82/22/98/506822298.db2.gz NMMYFLOIFMPJCE-ZDUSSCGKSA-N 0 2 369.425 2.622 40 0 FFABLN CC(=O)NCc1ccc(S(=O)(=O)Nc2nc(C(C)(C)C)cs2)cc1 ZINC000028248155 539828803 /nfs/dbraw/zinc/82/88/03/539828803.db2.gz OUKPOHCLOXVJBJ-UHFFFAOYSA-N 0 2 367.496 2.878 40 0 FFABLN Cc1nc2cc([C@@H]3CCCN(C(=O)c4cscn4)C3)[nH]n2c(=O)c1C ZINC000100137670 222237329 /nfs/dbraw/zinc/23/73/29/222237329.db2.gz IHEGYMSYXFORIC-GFCCVEGCSA-N 0 2 357.439 2.528 40 0 FFABLN COc1cc2c(cc1S(=O)(=O)Nc1nnc(SC)s1)CCCC2 ZINC000224735209 509358996 /nfs/dbraw/zinc/35/89/96/509358996.db2.gz WKVIFWCYBLRZIA-UHFFFAOYSA-N 0 2 371.509 2.948 40 0 FFABLN COC(=O)c1cccc(NS(=O)(=O)c2cc(F)ccc2OC)c1C ZINC000223691241 222790221 /nfs/dbraw/zinc/79/02/21/222790221.db2.gz FRMLKNIQDBSSEZ-UHFFFAOYSA-N 0 2 353.371 2.730 40 0 FFABLN O=C(Cc1ccc(F)cc1)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1 ZINC000257244478 223034705 /nfs/dbraw/zinc/03/47/05/223034705.db2.gz ILNKSKGVQZFWME-UHFFFAOYSA-N 0 2 354.385 2.523 40 0 FFABLN Cc1nc([N-]c2nncs2)cc([C@H]2CCCC[N@H+]2Cc2ccnn2C)n1 ZINC000257304756 223059320 /nfs/dbraw/zinc/05/93/20/223059320.db2.gz SNASTAIXGDKHAF-OAHLLOKOSA-N 0 2 370.486 2.841 40 0 FFABLN Cc1nc([N-]c2nncs2)cc([C@H]2CCCC[N@@H+]2Cc2ccnn2C)n1 ZINC000257304756 223059322 /nfs/dbraw/zinc/05/93/22/223059322.db2.gz SNASTAIXGDKHAF-OAHLLOKOSA-N 0 2 370.486 2.841 40 0 FFABLN O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013320889 220063437 /nfs/dbraw/zinc/06/34/37/220063437.db2.gz WXARGYIITZDDHS-ISUXXVKOSA-N 0 2 368.477 2.591 40 0 FFABLN COc1ccc(Cc2nnc(Nc3ccc4c(c3)OCO4)[nH]c2=O)cc1 ZINC000016777056 211167694 /nfs/dbraw/zinc/16/76/94/211167694.db2.gz LQLQDYLIEPSSPD-UHFFFAOYSA-N 0 2 352.350 2.649 40 0 FFABLN CC(C)[NH+]1CCN(c2ccc(C(=O)[O-])cc2I)CC1 ZINC000039951863 506456844 /nfs/dbraw/zinc/45/68/44/506456844.db2.gz KNGQYPIIILLTNZ-UHFFFAOYSA-N 0 2 374.222 2.520 40 0 FFABLN CCc1c(C)nn2c1[nH]c([C@@H]1CCN(C(=O)CC[C@@H]3CCCO3)C1)cc2=O ZINC000012276415 506842556 /nfs/dbraw/zinc/84/25/56/506842556.db2.gz NBEQCYAZTXNQJK-CABCVRRESA-N 0 2 372.469 2.581 40 0 FFABLN CCc1c(C)[nH]n2c1nc([C@@H]1CCN(C(=O)CC[C@@H]3CCCO3)C1)cc2=O ZINC000012276415 506842562 /nfs/dbraw/zinc/84/25/62/506842562.db2.gz NBEQCYAZTXNQJK-CABCVRRESA-N 0 2 372.469 2.581 40 0 FFABLN CCCSc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1 ZINC000224167800 509355281 /nfs/dbraw/zinc/35/52/81/509355281.db2.gz MDMPMYCGMPSVNH-UHFFFAOYSA-N 0 2 373.481 2.612 40 0 FFABLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cccnc2)CC1 ZINC000408610609 513089779 /nfs/dbraw/zinc/08/97/79/513089779.db2.gz QOLNUOJVKXOLFP-SFHVURJKSA-N 0 2 371.412 2.585 40 0 FFABLN COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)n[nH]2)cc1OC ZINC000408713231 513092157 /nfs/dbraw/zinc/09/21/57/513092157.db2.gz OSWUXWSYLOGITO-UHFFFAOYSA-N 0 2 359.407 2.895 40 0 FFABLN COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)[nH]n2)cc1OC ZINC000408713231 513092162 /nfs/dbraw/zinc/09/21/62/513092162.db2.gz OSWUXWSYLOGITO-UHFFFAOYSA-N 0 2 359.407 2.895 40 0 FFABLN CCc1cc(C(=O)N2CCCC[C@@H]2c2cc(=O)n3[nH]c(C)cc3n2)no1 ZINC000257270549 529511952 /nfs/dbraw/zinc/51/19/52/529511952.db2.gz MUROMFNAWMOVLH-OAHLLOKOSA-N 0 2 355.398 2.661 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN2Cc2cn(C)cn2)n1 ZINC000257231611 223030992 /nfs/dbraw/zinc/03/09/92/223030992.db2.gz GHLGRTCTPWFCBU-MRXNPFEDSA-N 0 2 364.457 2.698 40 0 FFABLN N=c1[nH]c(O)c(CSCc2ccccc2)n1C(=O)OCc1ccccc1 ZINC000032068469 506228574 /nfs/dbraw/zinc/22/85/74/506228574.db2.gz QXCZUWLGIASAKN-MRXNPFEDSA-N 0 2 369.446 2.782 40 0 FFABLN NC1=NC(=O)[C@@H](CSCc2ccccc2)N1C(=O)OCc1ccccc1 ZINC000032068469 506228576 /nfs/dbraw/zinc/22/85/76/506228576.db2.gz QXCZUWLGIASAKN-MRXNPFEDSA-N 0 2 369.446 2.782 40 0 FFABLN COc1cc2nc(C3CCC3)n(NC(=O)c3ccco3)c(=O)c2cc1OC ZINC000001365188 506257881 /nfs/dbraw/zinc/25/78/81/506257881.db2.gz JXFPEOWLSVESKJ-UHFFFAOYSA-N 0 2 369.377 2.658 40 0 FFABLN O=c1c2c(O)cc(-c3ccco3)[nH]c-2nn1-c1nc2ccccc2s1 ZINC000009926408 506717926 /nfs/dbraw/zinc/71/79/26/506717926.db2.gz YASUKOZHMHIWLM-UHFFFAOYSA-N 0 2 350.359 2.877 40 0 FFABLN Cc1nc2cc(C3CCN(C(=O)c4cscn4)CC3)[nH]n2c(=O)c1C ZINC000012134050 506821204 /nfs/dbraw/zinc/82/12/04/506821204.db2.gz ZZLNVQICIBOWDE-UHFFFAOYSA-N 0 2 357.439 2.528 40 0 FFABLN COc1ccccc1N1CC[C@H](NC(=O)c2cc(F)c(F)c(O)c2F)C1 ZINC000183118336 509608241 /nfs/dbraw/zinc/60/82/41/509608241.db2.gz QLWZGKAFFMIRMP-JTQLQIEISA-N 0 2 366.339 2.827 40 0 FFABLN O=C([O-])CNC(=O)C[N@@H+]1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1 ZINC000262162565 510196547 /nfs/dbraw/zinc/19/65/47/510196547.db2.gz CDKFOTAHKYWFKF-KRWDZBQOSA-N 0 2 358.825 2.640 40 0 FFABLN O=C([O-])CNC(=O)C[N@H+]1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1 ZINC000262162565 510196550 /nfs/dbraw/zinc/19/65/50/510196550.db2.gz CDKFOTAHKYWFKF-KRWDZBQOSA-N 0 2 358.825 2.640 40 0 FFABLN Cc1cc2nc(C3CCN(C(=O)c4scnc4C)CC3)cc(=O)n2[nH]1 ZINC000257276401 534132199 /nfs/dbraw/zinc/13/21/99/534132199.db2.gz NTOKWUQPEVAWLC-UHFFFAOYSA-N 0 2 357.439 2.528 40 0 FFABLN O=C(CC1CCCC1)N1CC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000257303205 223058249 /nfs/dbraw/zinc/05/82/49/223058249.db2.gz SGFALMOSGJQUIP-OAHLLOKOSA-N 0 2 352.442 2.906 40 0 FFABLN CC(C)CCc1c(O)nc(SCC(=O)NC2CCCCC2)[nH]c1=O ZINC000013453854 220067892 /nfs/dbraw/zinc/06/78/92/220067892.db2.gz SHBVOCGEAMGRCL-UHFFFAOYSA-N 0 2 353.488 2.605 40 0 FFABLN COc1cc(=O)c2c(O)c(OC)c(-c3cc(O)c(OC)c(OC)c3)oc-2c1 ZINC000014436792 220124839 /nfs/dbraw/zinc/12/48/39/220124839.db2.gz LLDTYMGZAXZDDU-UHFFFAOYSA-N 0 2 374.345 2.906 40 0 biogenic,in-vitro FFABLN CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000100257491 222240938 /nfs/dbraw/zinc/24/09/38/222240938.db2.gz JHVAFDQAKMFLDH-IAGOWNOFSA-N 0 2 353.374 2.532 40 0 FFABLN Cc1nn2c(ncc(C(=O)N[C@@H](C)c3cc4cc(Cl)ccc4o3)c2=O)[nH]1 ZINC000100770803 222251548 /nfs/dbraw/zinc/25/15/48/222251548.db2.gz VKHDUYYWJJQZKZ-QMMMGPOBSA-N 0 2 371.784 2.617 40 0 FFABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc(C)ccc2OC)c1 ZINC000109067571 507935718 /nfs/dbraw/zinc/93/57/18/507935718.db2.gz CFCFYXSMZKAYLT-UHFFFAOYSA-N 0 2 353.371 2.730 40 0 FFABLN O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000222438395 509315601 /nfs/dbraw/zinc/31/56/01/509315601.db2.gz HRVUUKZCSCDEOB-CIRFHOKZSA-N 0 2 374.868 2.507 40 0 FFABLN CC(=O)c1ccc(=O)c2c(O)cc(-c3cc(O)cc(O)c3C(C)=O)oc1-2 ZINC000001705139 210366094 /nfs/dbraw/zinc/36/60/94/210366094.db2.gz DEFYWUPGKABEQF-UHFFFAOYSA-N 0 2 354.314 2.982 40 0 FFABLN COc1ccc(Cc2nnc(Nc3ccc(OC)cc3OC)[nH]c2=O)cc1 ZINC000004225007 506365904 /nfs/dbraw/zinc/36/59/04/506365904.db2.gz OZAIMIPJHYDDDY-UHFFFAOYSA-N 0 2 368.393 2.937 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN2Cc2nccn2C)n1 ZINC000257294535 223053888 /nfs/dbraw/zinc/05/38/88/223053888.db2.gz QUPMQXQQWYDZOL-HNNXBMFYSA-N 0 2 364.457 2.698 40 0 FFABLN CCCCN(C)C(=O)CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1 ZINC000013453922 220068961 /nfs/dbraw/zinc/06/89/61/220068961.db2.gz WOCNEMRHHYHUAM-UHFFFAOYSA-N 0 2 353.488 2.874 40 0 FFABLN CCCNC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3ccccc32)C1 ZINC000049590528 221026444 /nfs/dbraw/zinc/02/64/44/221026444.db2.gz QTKDTIISPMCFES-IRXDYDNUSA-N 0 2 371.481 2.954 40 0 biogenic,in-vitro FFABLN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2F)cc1 ZINC000109068087 222439632 /nfs/dbraw/zinc/43/96/32/222439632.db2.gz HOFJIAWRGLEEJS-UHFFFAOYSA-N 0 2 353.371 2.812 40 0 FFABLN c1cn(-c2ccc(-c3noc([C@@H]4CCC[N@H+]4C4CCOCC4)n3)cn2)c[nH+]1 ZINC000035425776 506383128 /nfs/dbraw/zinc/38/31/28/506383128.db2.gz BWVJKEJTGYQHLV-INIZCTEOSA-N 0 2 366.425 2.633 40 0 biogenic,in-vitro FFABLN O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000006742410 506502489 /nfs/dbraw/zinc/50/24/89/506502489.db2.gz CDSWKSKNKCKUKH-BODMPHMZSA-N 0 2 374.868 2.507 40 0 FFABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C(=O)N(C)C)cc1 ZINC000225548140 509375824 /nfs/dbraw/zinc/37/58/24/509375824.db2.gz SUFVSELJCOFBSY-UHFFFAOYSA-N 0 2 368.842 2.851 40 0 FFABLN CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261363019 509986209 /nfs/dbraw/zinc/98/62/09/509986209.db2.gz FQMOJUODGYHYOZ-OAHLLOKOSA-O 0 2 367.410 2.529 40 0 FFABLN Cc1cc(C)nc(-n2[nH]c3nc(-c4ccccc4)c(Cl)c(O)c3c2=O)n1 ZINC000005452449 506444893 /nfs/dbraw/zinc/44/48/93/506444893.db2.gz XFELEFDDQZXDCY-UHFFFAOYSA-N 0 2 367.796 2.734 40 0 FFABLN Cc1noc(C)c1C(=O)N1CCC(c2cc3nc(C)c(C)c(=O)n3[nH]2)CC1 ZINC000012134031 506822583 /nfs/dbraw/zinc/82/25/83/506822583.db2.gz FMPLXVRWMZUWJI-UHFFFAOYSA-N 0 2 369.425 2.676 40 0 FFABLN CO[C@H]1CN(C(=O)CCc2cc(=O)[nH]o2)CC[C@@H]1Cc1ccccc1C ZINC000585281464 518555146 /nfs/dbraw/zinc/55/51/46/518555146.db2.gz XZHNCXRAUMLUSL-AEFFLSMTSA-N 0 2 358.438 2.727 40 0 FFABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3)n2)cc1 ZINC000014231406 220118535 /nfs/dbraw/zinc/11/85/35/220118535.db2.gz BEBDESOIEZBTQX-UHFFFAOYSA-N 0 2 370.434 2.691 40 0 FFABLN CC(=O)N1c2ccc(S(=O)(=O)Nc3ccnn3C(C)C)cc2C[C@H]1C ZINC000019497829 220262724 /nfs/dbraw/zinc/26/27/24/220262724.db2.gz RTHOTJNJSKGPBE-GFCCVEGCSA-N 0 2 362.455 2.562 40 0 FFABLN Cc1nn(Cc2ccc(C(=O)Nn3c(C)cc(C)cc3=O)o2)c(C)c1Cl ZINC000002788015 506293457 /nfs/dbraw/zinc/29/34/57/506293457.db2.gz UTKKRMUMOSHRPZ-UHFFFAOYSA-N 0 2 374.828 2.957 40 0 FFABLN CCOC(=O)[C@H]1C(=O)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000005457560 506444865 /nfs/dbraw/zinc/44/48/65/506444865.db2.gz JHVAFDQAKMFLDH-SJORKVTESA-N 0 2 353.374 2.532 40 0 FFABLN CC[C@H](C)Oc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006939133 506518921 /nfs/dbraw/zinc/51/89/21/506518921.db2.gz YPGZZDGIYAQJFD-XDUBLRSXSA-N 0 2 365.389 2.925 40 0 FFABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1C(C)C ZINC000006961451 506521286 /nfs/dbraw/zinc/52/12/86/506521286.db2.gz IVLSLWOWIKHURD-CXUHLZMHSA-N 0 2 352.394 2.747 40 0 FFABLN Cc1csc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(C)C)c2)n1 ZINC000223259840 509333174 /nfs/dbraw/zinc/33/31/74/509333174.db2.gz BVFBHYCWKXVLFW-UHFFFAOYSA-N 0 2 367.496 2.947 40 0 FFABLN CCCSc1nnc(NS(=O)(=O)c2cccc(C(=O)OC)c2)s1 ZINC000223313515 509335486 /nfs/dbraw/zinc/33/54/86/509335486.db2.gz CSSDWNYOUBWBRO-UHFFFAOYSA-N 0 2 373.481 2.628 40 0 FFABLN O=C([O-])CNc1nc(Nc2cccc(F)c2F)cc(-c2ccccc2)[nH+]1 ZINC000328960011 223126738 /nfs/dbraw/zinc/12/67/38/223126738.db2.gz AWFBHMYFWWMHIA-UHFFFAOYSA-N 0 2 356.332 2.506 40 0 FFABLN Cc1nc2cc([C@H]3CCN(C(=O)c4ccccc4F)C3)[nH]n2c(=O)c1C ZINC000012745489 220023362 /nfs/dbraw/zinc/02/33/62/220023362.db2.gz JPJZXCCOXGRPKK-ZDUSSCGKSA-N 0 2 354.385 2.821 40 0 FFABLN CC(C)Cc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]c1=O ZINC000013108296 220057634 /nfs/dbraw/zinc/05/76/34/220057634.db2.gz WMSVQVIXRMMIOK-UHFFFAOYSA-N 0 2 373.478 2.894 40 0 FFABLN CCNC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3ccc(C)cc32)C1 ZINC000049590548 221025512 /nfs/dbraw/zinc/02/55/12/221025512.db2.gz DCTOJASHMXVTNB-IRXDYDNUSA-N 0 2 371.481 2.873 40 0 biogenic,in-vitro FFABLN Cc1nn2c(ncc(C(=O)N[C@H](C)c3cc4cc(Cl)ccc4o3)c2=O)[nH]1 ZINC000100770804 222251817 /nfs/dbraw/zinc/25/18/17/222251817.db2.gz VKHDUYYWJJQZKZ-MRVPVSSYSA-N 0 2 371.784 2.617 40 0 FFABLN COc1ccc(Cc2nnc(Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1 ZINC000005154515 506426282 /nfs/dbraw/zinc/42/62/82/506426282.db2.gz RTSIRKFCSPEHMS-UHFFFAOYSA-N 0 2 365.393 2.879 40 0 FFABLN Cc1ccc(S(=O)(=O)Nc2nccs2)cc1C(=O)NCC(C)C ZINC000223259764 509333868 /nfs/dbraw/zinc/33/38/68/509333868.db2.gz BCRFCAGIRJSXKS-UHFFFAOYSA-N 0 2 353.469 2.638 40 0 FFABLN O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013320891 220063466 /nfs/dbraw/zinc/06/34/66/220063466.db2.gz WXARGYIITZDDHS-BRZPDDQNSA-N 0 2 368.477 2.591 40 0 FFABLN COC(=O)c1c(C)nc(Nc2nc(C)c3cc(OC)ccc3n2)nc1C ZINC000020634105 220337777 /nfs/dbraw/zinc/33/77/77/220337777.db2.gz BJHKHSVXBLKOCR-UHFFFAOYSA-N 0 2 353.382 2.884 40 0 FFABLN O=Nc1cc(I)c(O)c(I)c1 ZINC000066087435 221240620 /nfs/dbraw/zinc/24/06/20/221240620.db2.gz MEKVPNUWXULCMZ-UHFFFAOYSA-N 0 2 374.903 2.999 40 0 FFABLN COc1cc(C)c(Br)cc1S(=O)(=O)Nc1cccnc1 ZINC000008132954 518131032 /nfs/dbraw/zinc/13/10/32/518131032.db2.gz IJGUTIJQXZXIBB-UHFFFAOYSA-N 0 2 357.229 2.962 40 0 FFABLN O=C(CCc1ccccc1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000257328564 534468722 /nfs/dbraw/zinc/46/87/22/534468722.db2.gz XGFHXMLUVDXFMI-KRWDZBQOSA-N 0 2 374.448 2.959 40 0 FFABLN O=C([O-])CNc1nc(Nc2ccc(Cl)c(Cl)c2)cc(C2CC2)[nH+]1 ZINC000329024277 527610984 /nfs/dbraw/zinc/61/09/84/527610984.db2.gz OYJKXAAARPYLLY-UHFFFAOYSA-N 0 2 353.209 2.745 40 0 FFABLN CC(C)c1ccc2c(N)c3c(=O)n(-c4ccccc4)c(O)c-3sc2n1 ZINC000261526797 528155629 /nfs/dbraw/zinc/15/56/29/528155629.db2.gz LHEXJEXMJSNJEI-MRXNPFEDSA-N 0 2 351.431 2.923 40 0 FFABLN CC(C)CCc1c(O)nc(SCC(=O)Nc2ccccc2F)[nH]c1=O ZINC000013453873 220068130 /nfs/dbraw/zinc/06/81/30/220068130.db2.gz OFOCPSHJPJIZBG-UHFFFAOYSA-N 0 2 365.430 2.934 40 0 FFABLN N=c1[nH]c(O)c(CSCc2ccccc2)n1C(=O)OCc1ccccc1 ZINC000006575075 506489519 /nfs/dbraw/zinc/48/95/19/506489519.db2.gz QXCZUWLGIASAKN-INIZCTEOSA-N 0 2 369.446 2.782 40 0 FFABLN NC1=NC(=O)[C@H](CSCc2ccccc2)N1C(=O)OCc1ccccc1 ZINC000006575075 506489523 /nfs/dbraw/zinc/48/95/23/506489523.db2.gz QXCZUWLGIASAKN-INIZCTEOSA-N 0 2 369.446 2.782 40 0 FFABLN CCc1n[nH]c(NS(=O)(=O)c2cc(N3CCCC3=O)ccc2C)c1C ZINC000012147684 506824368 /nfs/dbraw/zinc/82/43/68/506824368.db2.gz OBKZWLFAHNMEBI-UHFFFAOYSA-N 0 2 362.455 2.517 40 0 FFABLN CCc1[nH]nc(NS(=O)(=O)c2cc(N3CCCC3=O)ccc2C)c1C ZINC000012147684 506824376 /nfs/dbraw/zinc/82/43/76/506824376.db2.gz OBKZWLFAHNMEBI-UHFFFAOYSA-N 0 2 362.455 2.517 40 0 FFABLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000408607294 513088543 /nfs/dbraw/zinc/08/85/43/513088543.db2.gz KOGCLKHMDMDINW-MRXNPFEDSA-N 0 2 360.385 2.783 40 0 FFABLN Cc1nc([N-]c2nncs2)cc([C@@H]2CCCC[N@H+]2Cc2ccnn2C)n1 ZINC000257304755 223059207 /nfs/dbraw/zinc/05/92/07/223059207.db2.gz SNASTAIXGDKHAF-HNNXBMFYSA-N 0 2 370.486 2.841 40 0 FFABLN Cc1nc([N-]c2nncs2)cc([C@@H]2CCCC[N@@H+]2Cc2ccnn2C)n1 ZINC000257304755 223059209 /nfs/dbraw/zinc/05/92/09/223059209.db2.gz SNASTAIXGDKHAF-HNNXBMFYSA-N 0 2 370.486 2.841 40 0 FFABLN Cc1ccc(C(=O)N2CCCC[C@@H]2c2[nH]ncc2S(C)(=O)=O)s1 ZINC000257329217 223067715 /nfs/dbraw/zinc/06/77/15/223067715.db2.gz XIZHXEGUJSLJJJ-LLVKDONJSA-N 0 2 353.469 2.551 40 0 FFABLN CC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1 ZINC000006345677 506477175 /nfs/dbraw/zinc/47/71/75/506477175.db2.gz DCEIKMNAJPGVFY-MHWRWJLKSA-N 0 2 351.362 2.535 40 0 FFABLN COc1ccccc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl ZINC000223326983 222774196 /nfs/dbraw/zinc/77/41/96/222774196.db2.gz RKIQWMUDXXVIQY-UHFFFAOYSA-N 0 2 354.771 2.584 40 0 FFABLN Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN2Cc2nccn2C)n1 ZINC000257294536 223054405 /nfs/dbraw/zinc/05/44/05/223054405.db2.gz 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ZINC000257209976 534132572 /nfs/dbraw/zinc/13/25/72/534132572.db2.gz BSPYDMHWASOBOF-UHFFFAOYSA-N 0 2 356.451 2.754 40 0 FFABLN CO[C@@H]1CN(C(=O)CCc2cc(=O)[nH]o2)CC[C@@H]1Cc1ccccc1C ZINC000585281465 518555164 /nfs/dbraw/zinc/55/51/64/518555164.db2.gz XZHNCXRAUMLUSL-SJLPKXTDSA-N 0 2 358.438 2.727 40 0 FFABLN Cc1n[nH]cc1CN1CCC[C@H]1c1nccnc1Nc1nc(C)cc(C)n1 ZINC000257237859 534852802 /nfs/dbraw/zinc/85/28/02/534852802.db2.gz HINCAYLOJPMBNC-INIZCTEOSA-N 0 2 364.457 2.996 40 0 FFABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1 ZINC000105451689 222369458 /nfs/dbraw/zinc/36/94/58/222369458.db2.gz LTFPRARNFMZSMG-UHFFFAOYSA-N 0 2 374.447 2.964 40 0 FFABLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1O ZINC000005712106 506454717 /nfs/dbraw/zinc/45/47/17/506454717.db2.gz NXLFLWMEKDLCKV-XNTDXEJSSA-N 0 2 366.373 2.766 40 0 FFABLN CCCSc1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1 ZINC000223132485 509330359 /nfs/dbraw/zinc/33/03/59/509330359.db2.gz ZJIZGCWQIWUAEI-UHFFFAOYSA-N 0 2 372.497 2.799 40 0 FFABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000026527325 537696561 /nfs/dbraw/zinc/69/65/61/537696561.db2.gz DNQVRGVQHBHZDM-UHFFFAOYSA-N 0 2 355.799 2.936 40 0 FFABLN