smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cnc(Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)nc1C ZINC000016956632 210199988 /nfs/dbraw/zinc/19/99/88/210199988.db2.gz XHHXKTJRVGWKJJ-UHFFFAOYSA-N 0 2 389.846 4.995 50 0 GJAALN Cc1ccc(C)c(NC(=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c1 ZINC000016839913 210198350 /nfs/dbraw/zinc/19/83/50/210198350.db2.gz LUXSPMCUXJOORW-UHFFFAOYSA-N 0 2 384.435 4.565 50 0 GJAALN O=C(Nc1cccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1)c1ccco1 ZINC000000802341 203854799 /nfs/dbraw/zinc/85/47/99/203854799.db2.gz RXCYDDYTPQLPDZ-UHFFFAOYSA-N 0 2 391.210 4.797 50 0 GJAALN S=c1oc(COc2ccccc2)nn1CN1CCC(c2ccccc2)CC1 ZINC000004547903 204052556 /nfs/dbraw/zinc/05/25/56/204052556.db2.gz DHUVDLIEYRDSJO-UHFFFAOYSA-N 0 2 381.501 4.622 50 0 GJAALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@H](c2ccc(O)cc2)N1c1ccccc1 ZINC000006785609 204206090 /nfs/dbraw/zinc/20/60/90/204206090.db2.gz VMDGGUCJGIMQTO-QFIPXVFZSA-N 0 2 385.398 4.671 50 0 GJAALN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(-c3cccc(Cl)c3)o2)[NH2+]1 ZINC000045796258 205097060 /nfs/dbraw/zinc/09/70/60/205097060.db2.gz RWGLUBLPUIVSPT-UTKZUKDTSA-N 0 2 392.842 4.770 50 0 GJAALN CCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2)c(O)c2ccccc21 ZINC000100534639 211388020 /nfs/dbraw/zinc/38/80/20/211388020.db2.gz HJMUVXBXIVGHAS-UHFFFAOYSA-N 0 2 384.863 4.803 50 0 GJAALN O=C([O-])c1ccc(Nc2ccnc(Nc3ccc([NH+]4CCCCC4)cc3)n2)cc1 ZINC000170621817 136199145 /nfs/dbraw/zinc/19/91/45/136199145.db2.gz ZSVOTLAXGOQEOX-UHFFFAOYSA-N 0 2 389.459 4.652 50 0 GJAALN CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ncccc1C ZINC000027824540 570444224 /nfs/dbraw/zinc/44/42/24/570444224.db2.gz JMQKAQHPKCENNU-UHFFFAOYSA-N 0 2 382.913 4.722 50 0 GJAALN O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccccc1)-c1ccccc1CC3 ZINC000005729586 570453710 /nfs/dbraw/zinc/45/37/10/570453710.db2.gz MUYTVTYIMIQSDD-UHFFFAOYSA-N 0 2 376.506 4.934 50 0 GJAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 ZINC000005249129 570525234 /nfs/dbraw/zinc/52/52/34/570525234.db2.gz GXJKWWDRJUFSCX-QHCPKHFHSA-N 0 2 399.425 4.974 50 0 GJAALN CCc1csc(-c2csc(S(=O)(=O)Nc3ccccc3CC)c2)n1 ZINC000065116788 570700901 /nfs/dbraw/zinc/70/09/01/570700901.db2.gz GKKPKOSJMOIDTD-UHFFFAOYSA-N 0 2 378.544 4.797 50 0 GJAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2csc(C)n2)sc1C ZINC000033308410 570968268 /nfs/dbraw/zinc/96/82/68/570968268.db2.gz LODNTPGNDBIUBF-UHFFFAOYSA-N 0 2 394.543 4.688 50 0 GJAALN Cc1nc(-n2[nH]c(C)c(CCC(C)C)c2=O)sc1C(=O)Nc1cccc(C)c1 ZINC000015671527 571040074 /nfs/dbraw/zinc/04/00/74/571040074.db2.gz UBVDMWHKMIUEBN-UHFFFAOYSA-N 0 2 398.532 4.801 50 0 GJAALN C[C@@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccc(Cl)cc4)c(=O)c32)C1 ZINC000017077116 210201856 /nfs/dbraw/zinc/20/18/56/210201856.db2.gz CBTFFZGSBCQPRL-SNVBAGLBSA-N 0 2 376.934 4.947 50 0 GJAALN CC[C@H](C)Sc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccc(C)cc1 ZINC000015723216 210164504 /nfs/dbraw/zinc/16/45/04/210164504.db2.gz FUYGNNMZBFXUJL-INIZCTEOSA-N 0 2 380.513 4.728 50 0 GJAALN COc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1 ZINC000004545246 204052529 /nfs/dbraw/zinc/05/25/29/204052529.db2.gz IUWDBIIZALNTPU-WBFFPQGRSA-N 0 2 398.462 4.504 50 0 GJAALN O=S(=O)(Nc1ncccc1OCc1ccccc1)c1ccc2ccccc2c1 ZINC000006057233 204162479 /nfs/dbraw/zinc/16/24/79/204162479.db2.gz RFNHEDFDECDQRD-UHFFFAOYSA-N 0 2 390.464 4.615 50 0 GJAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000007428310 204241564 /nfs/dbraw/zinc/24/15/64/204241564.db2.gz KAGZBXCAWDXEKS-UHFFFAOYSA-N 0 2 389.498 4.612 50 0 GJAALN O=S(=O)(Nc1cccc(Cl)c1)c1ccc(-c2nnc(C3CCC3)o2)s1 ZINC000064920401 205200254 /nfs/dbraw/zinc/20/02/54/205200254.db2.gz HSTDRFAIZQBAPO-UHFFFAOYSA-N 0 2 395.893 4.520 50 0 GJAALN O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(-c2cnc(C3CC3)o2)s1 ZINC000065004008 205205995 /nfs/dbraw/zinc/20/59/95/205205995.db2.gz DGWQPZLALOEJCU-UHFFFAOYSA-N 0 2 380.878 4.735 50 0 GJAALN Cc1ccc(NS(=O)(=O)c2cc(-c3ccnn3C(C)C)cs2)c(C)c1 ZINC000065112496 205211131 /nfs/dbraw/zinc/21/11/31/205211131.db2.gz SFSDOXWOMIRWKF-UHFFFAOYSA-N 0 2 375.519 4.610 50 0 GJAALN CCc1csc(-c2csc(S(=O)(=O)Nc3ccc(C)c(F)c3)c2)n1 ZINC000065116800 205211553 /nfs/dbraw/zinc/21/15/53/205211553.db2.gz ZTXHVJLHVFXNFL-UHFFFAOYSA-N 0 2 382.507 4.682 50 0 GJAALN Cc1cc(O)c(-c2cc(C(=O)Nc3cccc(Cl)c3C)[nH]n2)cc1Cl ZINC000072427475 205348201 /nfs/dbraw/zinc/34/82/01/205348201.db2.gz MKTGHHDNQLUULH-UHFFFAOYSA-N 0 2 376.243 4.958 50 0 GJAALN O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1F ZINC000098072701 211378131 /nfs/dbraw/zinc/37/81/31/211378131.db2.gz DVEGMOAOKUQHTP-UHFFFAOYSA-N 0 2 399.068 4.696 50 0 GJAALN CCCCCn1c(=O)c(C(=O)Nc2ccc(Cl)cc2)c(O)c2ccccc21 ZINC000100498460 211387275 /nfs/dbraw/zinc/38/72/75/211387275.db2.gz KVWPGHZGRLNDEQ-UHFFFAOYSA-N 0 2 384.863 4.803 50 0 GJAALN O=S(=O)(Nc1cccc(Cl)c1)c1cc(-c2noc(C3CCC3)n2)cs1 ZINC000035557096 210691898 /nfs/dbraw/zinc/69/18/98/210691898.db2.gz QNLCJNBSVPGYCZ-UHFFFAOYSA-N 0 2 395.893 4.520 50 0 GJAALN Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000009378644 527545848 /nfs/dbraw/zinc/54/58/48/527545848.db2.gz NACJMBKMLHMNCF-UHFFFAOYSA-N 0 2 396.299 4.597 50 0 GJAALN O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1csc(Nc2ncccn2)n1 ZINC000049032242 570261457 /nfs/dbraw/zinc/26/14/57/570261457.db2.gz DHCQMSULFARMNE-UHFFFAOYSA-N 0 2 385.452 4.500 50 0 GJAALN CC(C)(C)c1ccc(Cc2nnc(SCc3cccc(F)c3)[nH]c2=O)cc1 ZINC000024747886 570390994 /nfs/dbraw/zinc/39/09/94/570390994.db2.gz AQAORESIVZBYCX-UHFFFAOYSA-N 0 2 383.492 4.897 50 0 GJAALN CCCn1nccc1-c1csc(S(=O)(=O)Nc2ccccc2SC)c1 ZINC000065112619 570702265 /nfs/dbraw/zinc/70/22/65/570702265.db2.gz UJPSPLUVQPTQQU-UHFFFAOYSA-N 0 2 393.559 4.544 50 0 GJAALN Cc1nn(-c2cc(C)cc(C)c2)c2c1[C@@H](C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000046057793 571017619 /nfs/dbraw/zinc/01/76/19/571017619.db2.gz MTFCKWVOWORAEC-AWEZNQCLSA-N 0 2 399.903 4.821 50 0 GJAALN Cc1nn(-c2cc(C)cc(C)c2)c2c1C(C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000046057793 571017620 /nfs/dbraw/zinc/01/76/20/571017620.db2.gz MTFCKWVOWORAEC-AWEZNQCLSA-N 0 2 399.903 4.821 50 0 GJAALN O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nnc1Cc1ccccc1Cl ZINC000002718991 209379134 /nfs/dbraw/zinc/37/91/34/209379134.db2.gz RHIGUADSTFDEOH-UHFFFAOYSA-N 0 2 380.757 4.584 50 0 GJAALN CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)c(C=O)c21 ZINC000001155562 209227001 /nfs/dbraw/zinc/22/70/01/209227001.db2.gz WNBGEQYHSUPDGN-UHFFFAOYSA-N 0 2 389.201 4.557 50 0 GJAALN Cc1cc2oc3c(c2cc1NS(=O)(=O)c1cccs1)C(=O)CC(C)(C)C3 ZINC000004735753 204071124 /nfs/dbraw/zinc/07/11/24/204071124.db2.gz RQDQJGVIXRPANB-UHFFFAOYSA-N 0 2 389.498 4.759 50 0 GJAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2)N(c2ccccc2)C3=O)cc1 ZINC000004889049 204087035 /nfs/dbraw/zinc/08/70/35/204087035.db2.gz LHBFUCKFXVFDJI-HSZRJFAPSA-N 0 2 381.435 4.835 50 0 GJAALN Cc1ccc([C@H]2CC(=O)c3cnc(Nc4nc(C)c5ccccc5n4)nc3C2)cc1 ZINC000004487076 204047455 /nfs/dbraw/zinc/04/74/55/204047455.db2.gz FIVFRQSTZHYZFW-QGZVFWFLSA-N 0 2 395.466 4.693 50 0 GJAALN CCOCCCn1c(=O)c2c(-c3ccccc3Cl)csc2[nH]c1=S ZINC000005929627 204156907 /nfs/dbraw/zinc/15/69/07/204156907.db2.gz TZWWTLYCUDJEIJ-UHFFFAOYSA-N 0 2 380.922 4.868 50 0 GJAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(Cl)cc2)C1 ZINC000006429604 204178818 /nfs/dbraw/zinc/17/88/18/204178818.db2.gz FRJRNYLAKZNLHP-RVDMUPIBSA-N 0 2 378.859 4.963 50 0 GJAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(Cl)cc2)C1 ZINC000006429604 204178820 /nfs/dbraw/zinc/17/88/20/204178820.db2.gz FRJRNYLAKZNLHP-RVDMUPIBSA-N 0 2 378.859 4.963 50 0 GJAALN CCCCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000008714684 204284412 /nfs/dbraw/zinc/28/44/12/204284412.db2.gz ZUMDVEWZSWKKDB-UHFFFAOYSA-N 0 2 389.304 4.677 50 0 GJAALN Cc1ccc(Oc2ncccc2NS(=O)(=O)c2cccs2)c2c1CCC2 ZINC000012340631 204399456 /nfs/dbraw/zinc/39/94/56/204399456.db2.gz HWVTVEIGLOXUBG-UHFFFAOYSA-N 0 2 386.498 4.533 50 0 GJAALN O=c1nc(CN2CCc3sccc3[C@H]2c2ccccc2)[nH]c2ccsc21 ZINC000058175553 205167889 /nfs/dbraw/zinc/16/78/89/205167889.db2.gz JSWQTRHYXRRDRT-GOSISDBHSA-N 0 2 379.510 4.606 50 0 GJAALN Cc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)o1 ZINC000096116341 206118493 /nfs/dbraw/zinc/11/84/93/206118493.db2.gz VHICKUSCSQDLHF-AWEZNQCLSA-N 0 2 388.375 4.508 50 0 biogenic GJAALN CSc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1 ZINC000253396009 206145654 /nfs/dbraw/zinc/14/56/54/206145654.db2.gz ASRILLBJZIBZGO-GOSISDBHSA-N 0 2 390.460 4.786 50 0 GJAALN O=C(Nc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1)c1ccco1 ZINC000000802335 570224416 /nfs/dbraw/zinc/22/44/16/570224416.db2.gz QHGXTJCHSALSIV-UHFFFAOYSA-N 0 2 391.210 4.797 50 0 GJAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C)cc2C)c1=O ZINC000100450358 570272521 /nfs/dbraw/zinc/27/25/21/570272521.db2.gz HKJIXXULICYKEF-UHFFFAOYSA-N 0 2 378.472 4.766 50 0 GJAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(OCCC)cc2)c1=O ZINC000100658316 570274280 /nfs/dbraw/zinc/27/42/80/570274280.db2.gz FRJDLHUUGOCTIZ-UHFFFAOYSA-N 0 2 394.471 4.548 50 0 GJAALN O=c1oc2ccccc2c(O)c1-c1c(-c2ccc(F)c(F)c2)nc2ccccn21 ZINC000604419196 570363031 /nfs/dbraw/zinc/36/30/31/570363031.db2.gz GSUJBWKQUXPBPO-UHFFFAOYSA-N 0 2 390.345 4.759 50 0 GJAALN CCOc1ccc(/C=C2\C[N@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000006429641 570479975 /nfs/dbraw/zinc/47/99/75/570479975.db2.gz NCRHWNDCPOBTAP-GHRIWEEISA-N 0 2 388.467 4.708 50 0 GJAALN CCOc1ccc(/C=C2\C[N@@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000006429641 570479978 /nfs/dbraw/zinc/47/99/78/570479978.db2.gz NCRHWNDCPOBTAP-GHRIWEEISA-N 0 2 388.467 4.708 50 0 GJAALN Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1 ZINC000003022446 570594158 /nfs/dbraw/zinc/59/41/58/570594158.db2.gz XBUCOXDSVARZQW-UHFFFAOYSA-N 0 2 389.480 4.649 50 0 GJAALN CCCCN(CC)C(=O)c1cc(Cl)cc(C(=O)N(CC)CCCC)c1O ZINC000241231255 570686608 /nfs/dbraw/zinc/68/66/08/570686608.db2.gz KTIUNKMSKSWDPG-UHFFFAOYSA-N 0 2 382.932 4.570 50 0 GJAALN O=c1nc(CN2CCc3sccc3[C@@H]2c2ccccc2)[nH]c2ccsc21 ZINC000058175556 570716382 /nfs/dbraw/zinc/71/63/82/570716382.db2.gz JSWQTRHYXRRDRT-SFHVURJKSA-N 0 2 379.510 4.606 50 0 GJAALN Cc1ccc(-c2nnc(SCc3ccc(Br)cc3)[nH]c2=O)cc1 ZINC000032778592 570811252 /nfs/dbraw/zinc/81/12/52/570811252.db2.gz FHNYUVQJNKEMGD-UHFFFAOYSA-N 0 2 388.290 4.607 50 0 GJAALN CCCCCn1c(=O)c2ccc(C(=O)Nc3ccccc3F)cc2[nH]c1=S ZINC000003631135 570879585 /nfs/dbraw/zinc/87/95/85/570879585.db2.gz ARCDJLJLKCXOKL-UHFFFAOYSA-N 0 2 385.464 4.641 50 0 GJAALN Cc1nc2[nH]c(SCc3ccccc3Cl)nn2c(=O)c1Cc1ccccc1 ZINC000018029808 210211523 /nfs/dbraw/zinc/21/15/23/210211523.db2.gz XNQUKJXUULMINI-UHFFFAOYSA-N 0 2 396.903 4.675 50 0 GJAALN O=C([O-])c1cc([NH2+]Cc2ccc(-c3ccccc3)cc2)ccc1N1CCOCC1 ZINC000004703567 204066659 /nfs/dbraw/zinc/06/66/59/204066659.db2.gz VQUMNCICCIYPIM-UHFFFAOYSA-N 0 2 388.467 4.501 50 0 GJAALN Cc1[nH]c2ccccc2c1[C@@]1(O)c2ccccc2N(Cc2cc(C)ccc2C)C1=O ZINC000004554133 204052425 /nfs/dbraw/zinc/05/24/25/204052425.db2.gz QNFHEVDSOADLHT-SANMLTNESA-N 0 2 396.490 4.876 50 0 GJAALN O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nnc1Cc1ccc(Cl)cc1 ZINC000008741217 204287502 /nfs/dbraw/zinc/28/75/02/204287502.db2.gz WDAIYLCUOLLENP-UHFFFAOYSA-N 0 2 380.757 4.584 50 0 GJAALN Cc1cc(F)ccc1NS(=O)(=O)c1ccc(-c2cnc(C3CCC3)o2)s1 ZINC000065004496 205206422 /nfs/dbraw/zinc/20/64/22/205206422.db2.gz XZXUNCANTKXKNS-UHFFFAOYSA-N 0 2 392.477 4.919 50 0 GJAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)s2)c1C ZINC000065031293 570651601 /nfs/dbraw/zinc/65/16/01/570651601.db2.gz ZCHOIKOLHPJTAJ-UHFFFAOYSA-N 0 2 382.894 4.783 50 0 GJAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)s2)c1C ZINC000065031221 570651611 /nfs/dbraw/zinc/65/16/11/570651611.db2.gz YMAZQLHJWRHGTF-UHFFFAOYSA-N 0 2 382.894 4.783 50 0 GJAALN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc2ccccc21 ZINC000003296268 570724515 /nfs/dbraw/zinc/72/45/15/570724515.db2.gz VZQBFPTZBDXYRW-UHFFFAOYSA-N 0 2 391.279 4.979 50 0 GJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)c(C)c3)c2)sc1C ZINC000033297673 570962230 /nfs/dbraw/zinc/96/22/30/570962230.db2.gz HTAWXEIPXJDBBY-UHFFFAOYSA-N 0 2 382.507 4.737 50 0 GJAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000001032588 209290293 /nfs/dbraw/zinc/29/02/93/209290293.db2.gz HOFKIZORSGWFLM-UHFFFAOYSA-N 0 2 399.497 4.677 50 0 GJAALN CCCCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1 ZINC000004548581 204051763 /nfs/dbraw/zinc/05/17/63/204051763.db2.gz GNGYZLLGMKRFLH-INIZCTEOSA-N 0 2 376.806 4.763 50 0 GJAALN O=C(OCc1cc(=O)oc2cc(O)c(Cl)cc12)c1cc2ccccc2s1 ZINC000008274254 204268818 /nfs/dbraw/zinc/26/88/18/204268818.db2.gz MWYPDYARLNFGSJ-UHFFFAOYSA-N 0 2 386.812 4.724 50 0 GJAALN CCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1O ZINC000011565865 204347642 /nfs/dbraw/zinc/34/76/42/204347642.db2.gz WZQIDGNLJDORCO-UHFFFAOYSA-N 0 2 377.506 4.669 50 0 GJAALN CCc1csc(-c2csc(S(=O)(=O)Nc3ccccc3SC)c2)n1 ZINC000065116831 205211843 /nfs/dbraw/zinc/21/18/43/205211843.db2.gz TXCBAFKFTZXEJO-UHFFFAOYSA-N 0 2 396.584 4.957 50 0 GJAALN Oc1c(Br)cc(Br)cc1-c1cc(C(F)(F)F)no1 ZINC000012428294 570658158 /nfs/dbraw/zinc/65/81/58/570658158.db2.gz UPPPIWMLZRPTQQ-UHFFFAOYSA-N 0 2 386.949 4.591 50 0 GJAALN O=C(Nc1ccccc1-c1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3 ZINC000252497290 570728665 /nfs/dbraw/zinc/72/86/65/570728665.db2.gz QCYRRBBVSQVASP-UHFFFAOYSA-N 0 2 396.446 4.573 50 0 GJAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C)s2)sc1C ZINC000033169496 570838225 /nfs/dbraw/zinc/83/82/25/570838225.db2.gz LAVRCCBMEBVQCV-UHFFFAOYSA-N 0 2 394.543 4.606 50 0 GJAALN Cc1csc(-c2csc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c2)n1 ZINC000033297634 570962167 /nfs/dbraw/zinc/96/21/67/570962167.db2.gz LKQZFVYWJLTZMA-UHFFFAOYSA-N 0 2 388.898 4.773 50 0 GJAALN Cc1ccc(-n2c(O)c(Cc3ccccc3)c(=O)n(-c3ccc(C)cc3)c2=O)cc1 ZINC000001082430 209297823 /nfs/dbraw/zinc/29/78/23/209297823.db2.gz PXRZLQVIVOVCRQ-UHFFFAOYSA-N 0 2 398.462 4.662 50 0 GJAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(F)c(F)c2)C1 ZINC000096767618 209241601 /nfs/dbraw/zinc/24/16/01/209241601.db2.gz ZMTYGLZBDYVUBN-ZROIWOOFSA-N 0 2 380.394 4.587 50 0 GJAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(F)c(F)c2)C1 ZINC000096767618 209241605 /nfs/dbraw/zinc/24/16/05/209241605.db2.gz ZMTYGLZBDYVUBN-ZROIWOOFSA-N 0 2 380.394 4.587 50 0 GJAALN 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/nfs/dbraw/zinc/69/97/11/570699711.db2.gz DPUAGDSQVZYYBT-UHFFFAOYSA-N 0 2 395.105 4.865 50 0 GJAALN CC(=O)c1cccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1 ZINC000032926334 570938446 /nfs/dbraw/zinc/93/84/46/570938446.db2.gz YBWVLKRMEFITBS-UHFFFAOYSA-N 0 2 378.664 4.650 50 0 GJAALN O=c1c2cc(Cc3ccccc3)sc2[nH]c(=S)n1Cc1ccc(F)cc1 ZINC000017078102 210202633 /nfs/dbraw/zinc/20/26/33/210202633.db2.gz SJKCAPZCTBYZOR-UHFFFAOYSA-N 0 2 382.485 4.899 50 0 GJAALN COc1ccc(Cc2nnc(Nc3ccc(Nc4ccccc4)cc3)[nH]c2=O)cc1 ZINC000016777422 210196240 /nfs/dbraw/zinc/19/62/40/210196240.db2.gz NIPBOCZGDVKYNO-UHFFFAOYSA-N 0 2 399.454 4.664 50 0 GJAALN Cc1cc2nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc(C)c2cc1C ZINC000004487078 204047733 /nfs/dbraw/zinc/04/77/33/204047733.db2.gz ZXQMKUVYRCRUMU-HNNXBMFYSA-N 0 2 399.454 4.594 50 0 GJAALN CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc21 ZINC000004550076 204052374 /nfs/dbraw/zinc/05/23/74/204052374.db2.gz TUUZLNUFTDZOJH-LBPRGKRZSA-N 0 2 398.484 4.541 50 0 GJAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cc2ccccc2o1 ZINC000006147273 204168457 /nfs/dbraw/zinc/16/84/57/204168457.db2.gz DJFPBMZAWHOREB-UHFFFAOYSA-N 0 2 398.465 4.547 50 0 GJAALN O=S(=O)(Nc1nc2c(ccc3ccccc23)s1)c1ccc(Cl)s1 ZINC000006509955 204181813 /nfs/dbraw/zinc/18/18/13/204181813.db2.gz MOEFKQFPYSSKKD-UHFFFAOYSA-N 0 2 380.903 4.965 50 0 GJAALN O=S(=O)(Nc1ccc(F)cc1)c1ccc(-c2cnc(C3CCC3)o2)s1 ZINC000065004300 205206460 /nfs/dbraw/zinc/20/64/60/205206460.db2.gz CQIRQIAZXJNHNI-UHFFFAOYSA-N 0 2 378.450 4.611 50 0 GJAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)s2)c1C ZINC000065031291 205207146 /nfs/dbraw/zinc/20/71/46/205207146.db2.gz MQIGEHASCBRVIJ-UHFFFAOYSA-N 0 2 382.894 4.783 50 0 GJAALN O=S(=O)(Nc1cccc(Br)c1)c1c(Cl)cccc1Cl ZINC000016100051 570316190 /nfs/dbraw/zinc/31/61/90/570316190.db2.gz BSCGREAOIBVHHC-UHFFFAOYSA-N 0 2 381.078 4.557 50 0 GJAALN CC(=O)c1sc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)nc1C ZINC000028047652 570450616 /nfs/dbraw/zinc/45/06/16/570450616.db2.gz YNBKQDMSFBXXET-UHFFFAOYSA-N 0 2 378.519 4.503 50 0 GJAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)c(O)[nH]c1=S ZINC000101495465 570825507 /nfs/dbraw/zinc/82/55/07/570825507.db2.gz ZKDJAPGKJRQZQR-INIZCTEOSA-N 0 2 395.509 4.506 50 0 GJAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)c(=O)[nH]c1=S ZINC000101495465 570825510 /nfs/dbraw/zinc/82/55/10/570825510.db2.gz ZKDJAPGKJRQZQR-INIZCTEOSA-N 0 2 395.509 4.506 50 0 GJAALN Cc1nc2[nH]c(SCc3ccc(Cl)cc3)nn2c(=O)c1Cc1ccccc1 ZINC000018029815 570950026 /nfs/dbraw/zinc/95/00/26/570950026.db2.gz ADBJUMPXKRJEFV-UHFFFAOYSA-N 0 2 396.903 4.675 50 0 GJAALN Cc1cc2c(ncn2C(C)C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1C ZINC000001388522 570976379 /nfs/dbraw/zinc/97/63/79/570976379.db2.gz KIXJSLRZMLSZNV-UHFFFAOYSA-N 0 2 377.897 4.688 50 0 GJAALN Cc1cc2c([nH+]cn2C(C)C)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1C ZINC000001388522 570976381 /nfs/dbraw/zinc/97/63/81/570976381.db2.gz KIXJSLRZMLSZNV-UHFFFAOYSA-N 0 2 377.897 4.688 50 0 GJAALN CCOc1cccc2sc(Nc3nc4ccc(C(=O)OC)cc4s3)nc21 ZINC000005025732 204103369 /nfs/dbraw/zinc/10/33/69/204103369.db2.gz WVNOZBKUZAZEEH-UHFFFAOYSA-N 0 2 385.470 4.835 50 0 GJAALN CSc1ccccc1NS(=O)(=O)c1cc(-c2ccnn2C(C)C)cs1 ZINC000065112527 205210400 /nfs/dbraw/zinc/21/04/00/205210400.db2.gz FFPJHYCHXZCGLB-UHFFFAOYSA-N 0 2 393.559 4.715 50 0 GJAALN O=C([O-])c1ccc[nH+]c1N1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067675296 136164723 /nfs/dbraw/zinc/16/47/23/136164723.db2.gz UNUBZHJWHJCPFQ-UHFFFAOYSA-N 0 2 397.434 4.665 50 0 GJAALN CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(Br)cc2F)cc1 ZINC000098073357 570263278 /nfs/dbraw/zinc/26/32/78/570263278.db2.gz GLUZDOWXORIHKR-UHFFFAOYSA-N 0 2 386.286 4.687 50 0 GJAALN CN(Cc1ccco1)Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000025605125 570416810 /nfs/dbraw/zinc/41/68/10/570416810.db2.gz RDRJLRUTMRGNFH-UHFFFAOYSA-N 0 2 385.876 4.942 50 0 GJAALN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)Nc1ccc(Cl)cc1C ZINC000064947008 570603743 /nfs/dbraw/zinc/60/37/43/570603743.db2.gz ZBRQYIPZQKOSCS-UHFFFAOYSA-N 0 2 389.908 4.560 50 0 GJAALN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000064947032 570603828 /nfs/dbraw/zinc/60/38/28/570603828.db2.gz OFUXUGMUOFSRAC-UHFFFAOYSA-N 0 2 383.517 4.722 50 0 GJAALN Cc1cccc(NC(=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c1C ZINC000012416048 570669943 /nfs/dbraw/zinc/66/99/43/570669943.db2.gz LTFLJIYKTIUFPX-UHFFFAOYSA-N 0 2 384.435 4.565 50 0 GJAALN CCCCCn1c(=O)c2ccc(C(=O)Nc3ccccc3OC)cc2[nH]c1=S ZINC000003631143 570879485 /nfs/dbraw/zinc/87/94/85/570879485.db2.gz QYUFSDPNTZEQCJ-UHFFFAOYSA-N 0 2 397.500 4.510 50 0 GJAALN CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2cc1O ZINC000005444886 570947552 /nfs/dbraw/zinc/94/75/52/570947552.db2.gz MPHUZEMMOJKBQT-UHFFFAOYSA-N 0 2 392.329 4.518 50 0 biogenic GJAALN COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1Sc1ccccc1 ZINC000001049376 206345419 /nfs/dbraw/zinc/34/54/19/206345419.db2.gz KHPPYUSZDBJPIJ-UHFFFAOYSA-N 0 2 385.510 4.956 50 0 GJAALN Cc1cc(C)cc(NC(=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c1 ZINC000016839911 207078423 /nfs/dbraw/zinc/07/84/23/207078423.db2.gz MGPISYYFJKMISM-UHFFFAOYSA-N 0 2 384.435 4.565 50 0 GJAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2)N(c2ccccc2)C3=O)cc1 ZINC000004889050 570356677 /nfs/dbraw/zinc/35/66/77/570356677.db2.gz LHBFUCKFXVFDJI-QHCPKHFHSA-N 0 2 381.435 4.835 50 0 GJAALN Cc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccccc3)CC4=O)nc(C)c2c1 ZINC000004487074 570377745 /nfs/dbraw/zinc/37/77/45/570377745.db2.gz WLPLICWXKMHCQL-KRWDZBQOSA-N 0 2 395.466 4.693 50 0 GJAALN Cc1ccc([C@@H]2CC(=O)c3cnc(Nc4nc(C)c5ccccc5n4)nc3C2)cc1 ZINC000004487077 570378115 /nfs/dbraw/zinc/37/81/15/570378115.db2.gz FIVFRQSTZHYZFW-KRWDZBQOSA-N 0 2 395.466 4.693 50 0 GJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C)c(F)c3)c2)sc1C ZINC000033297656 570405230 /nfs/dbraw/zinc/40/52/30/570405230.db2.gz AQFNQBHCHXXJTE-UHFFFAOYSA-N 0 2 382.507 4.737 50 0 GJAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 ZINC000005249128 570525175 /nfs/dbraw/zinc/52/51/75/570525175.db2.gz GXJKWWDRJUFSCX-HSZRJFAPSA-N 0 2 399.425 4.974 50 0 GJAALN CCc1csc(-c2ccc(S(=O)(=O)Nc3ccccc3SC)s2)n1 ZINC000064769381 570541435 /nfs/dbraw/zinc/54/14/35/570541435.db2.gz LEXLVNZKVNIQAV-UHFFFAOYSA-N 0 2 396.584 4.957 50 0 GJAALN O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl ZINC000036241914 570580445 /nfs/dbraw/zinc/58/04/45/570580445.db2.gz JCXZHFCBNFFHRC-UHFFFAOYSA-N 0 2 377.636 4.589 50 0 in-vivo GJAALN Cn1c[nH+]c2cc(C(=O)[O-])c(Nc3ccc(Br)cc3Cl)c(F)c21 ZINC000061997429 570743901 /nfs/dbraw/zinc/74/39/01/570743901.db2.gz QQHULLIBIZAPOW-UHFFFAOYSA-N 0 2 398.619 4.570 50 0 GJAALN Cc1ccc[nH+]c1CCn1cnc(-c2ccccc2)c1-c1ccccc1C(=O)[O-] ZINC000065393790 570764478 /nfs/dbraw/zinc/76/44/78/570764478.db2.gz XDGSQXCCKFCUBI-UHFFFAOYSA-N 0 2 383.451 4.861 50 0 GJAALN CCOC(=O)c1oc2ccccc2c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000005927387 570804597 /nfs/dbraw/zinc/80/45/97/570804597.db2.gz ZMASKQNQBPZXCE-UHFFFAOYSA-N 0 2 395.436 4.564 50 0 GJAALN O=S(=O)(Nc1cccnc1Oc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001043433 212209277 /nfs/dbraw/zinc/20/92/77/212209277.db2.gz PLSOAVZXHZHPOX-UHFFFAOYSA-N 0 2 395.267 4.982 50 0 GJAALN COc1cccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)c1 ZINC000022135305 207248169 /nfs/dbraw/zinc/24/81/69/207248169.db2.gz MVNVYRWEGUYUQS-QHCPKHFHSA-N 0 2 381.435 4.835 50 0 GJAALN Cc1cccc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)c1C ZINC000100658358 208377594 /nfs/dbraw/zinc/37/75/94/208377594.db2.gz SXSJGPAIFJKFAD-UHFFFAOYSA-N 0 2 378.472 4.622 50 0 GJAALN CCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(F)c(C)c3)s2)n1 ZINC000064769370 222082701 /nfs/dbraw/zinc/08/27/01/222082701.db2.gz HSHHFWKHSQJUHH-UHFFFAOYSA-N 0 2 382.507 4.682 50 0 GJAALN CC(C)c1cccc(C(C)C)c1NS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000095995669 222369001 /nfs/dbraw/zinc/36/90/01/222369001.db2.gz XCMCPYXKOTVVCL-UHFFFAOYSA-N 0 2 397.544 4.979 50 0 GJAALN COC(=O)C[C@H](CC(C)C)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115866 222382854 /nfs/dbraw/zinc/38/28/54/222382854.db2.gz GVFPHGIBKMIWQH-HNNXBMFYSA-N 0 2 396.439 4.564 50 0 biogenic GJAALN COC(=O)C[C@H](CC(C)C)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115866 222382857 /nfs/dbraw/zinc/38/28/57/222382857.db2.gz GVFPHGIBKMIWQH-HNNXBMFYSA-N 0 2 396.439 4.564 50 0 biogenic GJAALN Cc1cccc(C)c1NC(=O)c1c(O)c2ccccc2n(CCC(C)C)c1=O ZINC000100602461 570273474 /nfs/dbraw/zinc/27/34/74/570273474.db2.gz BUNVNYAEJSMFGA-UHFFFAOYSA-N 0 2 378.472 4.622 50 0 GJAALN CCOC(=O)CSC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003045840 570326847 /nfs/dbraw/zinc/32/68/47/570326847.db2.gz ZGAVRFKRVNIXQQ-UHFFFAOYSA-N 0 2 391.358 4.717 50 0 GJAALN CCc1csc(-c2ccc(S(=O)(=O)Nc3ccccc3CC)s2)n1 ZINC000064769300 570541557 /nfs/dbraw/zinc/54/15/57/570541557.db2.gz YJNNRKVRZQSWMP-UHFFFAOYSA-N 0 2 378.544 4.797 50 0 GJAALN CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1Nc1cc(C(=O)[O-])ccc1C ZINC000000953683 570740025 /nfs/dbraw/zinc/74/00/25/570740025.db2.gz KPSCQNHTHDLUMD-UHFFFAOYSA-N 0 2 394.427 4.560 50 0 GJAALN CCOc1ccccc1/C=C1/C[N@H+](CC)Cc2c1nc1ccccc1c2C(=O)[O-] ZINC000096767616 212155337 /nfs/dbraw/zinc/15/53/37/212155337.db2.gz IOCKNQLEAPEYRN-LGMDPLHJSA-N 0 2 388.467 4.708 50 0 GJAALN CCOc1ccccc1/C=C1/C[N@@H+](CC)Cc2c1nc1ccccc1c2C(=O)[O-] ZINC000096767616 212155342 /nfs/dbraw/zinc/15/53/42/212155342.db2.gz IOCKNQLEAPEYRN-LGMDPLHJSA-N 0 2 388.467 4.708 50 0 GJAALN CCc1cc2c(cc1O)oc(C(F)(F)F)c(-c1nc3ccccc3n1C)c2=O ZINC000005444887 212148742 /nfs/dbraw/zinc/14/87/42/212148742.db2.gz DSAJLEKUBMUVMP-UHFFFAOYSA-N 0 2 388.345 4.634 50 0 biogenic GJAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@H](c1ccnc3ccccc31)CC(=O)O2 ZINC000253414427 206282963 /nfs/dbraw/zinc/28/29/63/206282963.db2.gz XMACWYDPFYBJKH-IBGZPJMESA-N 0 2 395.414 4.612 50 0 biogenic GJAALN O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(-c2ccccn2)s1 ZINC000001034769 206343551 /nfs/dbraw/zinc/34/35/51/206343551.db2.gz YXUVRMWHTFLFMW-UHFFFAOYSA-N 0 2 384.404 4.630 50 0 GJAALN Cc1nc2[nH]c(SCc3ccccc3)nn2c(=O)c1Cc1ccccc1Cl ZINC000018240907 221391199 /nfs/dbraw/zinc/39/11/99/221391199.db2.gz MJOFELKOEWRSMN-UHFFFAOYSA-N 0 2 396.903 4.675 50 0 GJAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)s2)c1C ZINC000065031220 222096294 /nfs/dbraw/zinc/09/62/94/222096294.db2.gz SYKCZJSVJMKVGQ-UHFFFAOYSA-N 0 2 382.894 4.783 50 0 GJAALN CCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)s2)n1 ZINC000064769333 222081922 /nfs/dbraw/zinc/08/19/22/222081922.db2.gz JWXRPJOFQROQTI-UHFFFAOYSA-N 0 2 382.507 4.682 50 0 GJAALN Cc1cc2nc(Nc3ncc4c(n3)C[C@@H](c3ccco3)CC4=O)nc(C)c2cc1C ZINC000004487079 570378128 /nfs/dbraw/zinc/37/81/28/570378128.db2.gz ZXQMKUVYRCRUMU-OAHLLOKOSA-N 0 2 399.454 4.594 50 0 GJAALN O=C1c2cc3ccccc3cc2S(=O)(=O)C1c1cccc(C(F)(F)F)c1 ZINC000044122670 570632187 /nfs/dbraw/zinc/63/21/87/570632187.db2.gz DWGGWHYDZDEEJP-SFHVURJKSA-N 0 2 376.355 4.570 50 0 GJAALN O=C1c2cc3ccccc3cc2S(=O)(=O)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000044122670 570632191 /nfs/dbraw/zinc/63/21/91/570632191.db2.gz DWGGWHYDZDEEJP-SFHVURJKSA-N 0 2 376.355 4.570 50 0 GJAALN Cc1cc(F)ccc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)s1 ZINC000065004177 570644334 /nfs/dbraw/zinc/64/43/34/570644334.db2.gz VMBYLOQEAGBYMR-UHFFFAOYSA-N 0 2 378.450 4.529 50 0 GJAALN CCc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)s1 ZINC000065004122 570644368 /nfs/dbraw/zinc/64/43/68/570644368.db2.gz ZDRWXXZBAPBCSB-UHFFFAOYSA-N 0 2 388.514 4.952 50 0 GJAALN O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)c1ccccc1 ZINC000032778450 570811277 /nfs/dbraw/zinc/81/12/77/570811277.db2.gz HTKXAMBZACLEPO-UHFFFAOYSA-N 0 2 398.296 4.588 50 0 GJAALN CCc1ccc(C(O)=C2CC(=O)Nc3c2c(C)nn3-c2cccc(C)c2C)s1 ZINC000046057337 571017380 /nfs/dbraw/zinc/01/73/80/571017380.db2.gz QCXXRLHRBLDANB-INIZCTEOSA-N 0 2 393.512 4.730 50 0 GJAALN CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)Nc3ccc(CC)cc3)s2)c1=O ZINC000015671473 207054785 /nfs/dbraw/zinc/05/47/85/207054785.db2.gz CNBZNOJSOBNDJS-UHFFFAOYSA-N 0 2 398.532 4.809 50 0 GJAALN CCc1ccc(NC(=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000016839909 207078122 /nfs/dbraw/zinc/07/81/22/207078122.db2.gz WOKOYYHNVMLRFD-UHFFFAOYSA-N 0 2 384.435 4.511 50 0 GJAALN COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002850694 220573685 /nfs/dbraw/zinc/57/36/85/220573685.db2.gz RFUDWNMKPLEUNC-UHFFFAOYSA-N 0 2 380.680 4.765 50 0 GJAALN COC(=O)C[C@@H](CC(C)C)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115867 209010367 /nfs/dbraw/zinc/01/03/67/209010367.db2.gz GVFPHGIBKMIWQH-OAHLLOKOSA-N 0 2 396.439 4.564 50 0 biogenic GJAALN COC(=O)C[C@@H](CC(C)C)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115867 209010369 /nfs/dbraw/zinc/01/03/69/209010369.db2.gz GVFPHGIBKMIWQH-OAHLLOKOSA-N 0 2 396.439 4.564 50 0 biogenic GJAALN CN1c2ccccc2C(=O)N(Cc2ccco2)[C@H]1c1ccccc1OC(F)F ZINC000028923904 221685966 /nfs/dbraw/zinc/68/59/66/221685966.db2.gz OPPIRUWQXNXRSZ-IBGZPJMESA-N 0 2 384.382 4.672 50 0 GJAALN CCc1cccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(Cl)s2)c1 ZINC000035170934 570244217 /nfs/dbraw/zinc/24/42/17/570244217.db2.gz QOOANPUDAYXJSZ-AWEZNQCLSA-N 0 2 399.903 4.767 50 0 GJAALN CCc1cccc(-n2nc(C)c3c2NC(=O)CC3C(=O)c2ccc(Cl)s2)c1 ZINC000035170934 570244219 /nfs/dbraw/zinc/24/42/19/570244219.db2.gz QOOANPUDAYXJSZ-AWEZNQCLSA-N 0 2 399.903 4.767 50 0 GJAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(OCC)cc2)c1=O ZINC000100502033 570272670 /nfs/dbraw/zinc/27/26/70/570272670.db2.gz BUBGSAQWBVRVHA-UHFFFAOYSA-N 0 2 394.471 4.548 50 0 GJAALN O=C([O-])CCc1[nH+]ccn1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000032098752 570508376 /nfs/dbraw/zinc/50/83/76/570508376.db2.gz RVUHFAQCWRGTJH-UHFFFAOYSA-N 0 2 382.463 4.741 50 0 GJAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)s2)o1 ZINC000065003742 570644016 /nfs/dbraw/zinc/64/40/16/570644016.db2.gz SIRDSKBJHYJEFJ-UHFFFAOYSA-N 0 2 388.392 4.531 50 0 GJAALN CCCCCn1c(=O)c2ccc(C(=O)Nc3cccc(C)c3)cc2[nH]c1=S ZINC000003631130 570879681 /nfs/dbraw/zinc/87/96/81/570879681.db2.gz ATWLVGDDHJHQHU-UHFFFAOYSA-N 0 2 381.501 4.810 50 0 GJAALN Cc1cc2c([nH+]cn2C(C)C)c([N-]S(=O)(=O)c2ccccc2Cl)c1C ZINC000001388525 212241596 /nfs/dbraw/zinc/24/15/96/212241596.db2.gz XZVLZBSMANYOQY-UHFFFAOYSA-N 0 2 377.897 4.688 50 0 GJAALN Cc1cccc(C)c1NC(=O)c1c(O)n(CCC(C)C)c2ccccc2c1=O ZINC000001255549 206370232 /nfs/dbraw/zinc/37/02/32/206370232.db2.gz CTOJJURJJQACLA-UHFFFAOYSA-N 0 2 378.472 4.622 50 0 GJAALN Cc1cccc(C)c1NC(=O)c1c(O)c2ccccc2n(CCC(C)C)c1=O ZINC000001255549 206370234 /nfs/dbraw/zinc/37/02/34/206370234.db2.gz CTOJJURJJQACLA-UHFFFAOYSA-N 0 2 378.472 4.622 50 0 GJAALN O=S(=O)(Nc1cnc2ccccc2c1)c1cc(Cl)c(Cl)cc1Cl ZINC000072414273 208018656 /nfs/dbraw/zinc/01/86/56/208018656.db2.gz LLSSIXOOXSYQFX-UHFFFAOYSA-N 0 2 387.675 4.996 50 0 GJAALN CCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000005978837 570274768 /nfs/dbraw/zinc/27/47/68/570274768.db2.gz PVGDCPCQMUXSGF-UHFFFAOYSA-N 0 2 399.299 4.615 50 0 GJAALN O=S(=O)(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1F ZINC000000630182 570278293 /nfs/dbraw/zinc/27/82/93/570278293.db2.gz WPXBGRDWCZZFTB-UHFFFAOYSA-N 0 2 384.457 4.903 50 0 GJAALN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(-c3cccc(Cl)c3)o2)[NH2+]1 ZINC000045796256 570649060 /nfs/dbraw/zinc/64/90/60/570649060.db2.gz RWGLUBLPUIVSPT-UWJYYQICSA-N 0 2 392.842 4.770 50 0 GJAALN CCc1cccc(C)c1NS(=O)(=O)c1ccc(-c2onc(C)c2C)s1 ZINC000065031324 570652070 /nfs/dbraw/zinc/65/20/70/570652070.db2.gz FLHARAXDSHSSCB-UHFFFAOYSA-N 0 2 376.503 4.692 50 0 GJAALN O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)sc1Cl ZINC000032717118 570755731 /nfs/dbraw/zinc/75/57/31/570755731.db2.gz KQHWINBJNATBNE-UHFFFAOYSA-N 0 2 376.208 4.875 50 0 GJAALN CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1 ZINC000005678025 570801860 /nfs/dbraw/zinc/80/18/60/570801860.db2.gz MWNYDKQQWGOZAO-UHFFFAOYSA-N 0 2 395.436 4.514 50 0 biogenic GJAALN COc1cc([C@@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2ccccc2)ccc1O ZINC000000860753 206329119 /nfs/dbraw/zinc/32/91/19/206329119.db2.gz QPOSHVSRJBAGDY-HSZRJFAPSA-N 0 2 397.434 4.541 50 0 GJAALN C[C@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccc(Cl)cc4)c(=O)c32)C1 ZINC000017077117 207082303 /nfs/dbraw/zinc/08/23/03/207082303.db2.gz CBTFFZGSBCQPRL-JTQLQIEISA-N 0 2 376.934 4.947 50 0 GJAALN COc1cccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)c1 ZINC000022135306 207248790 /nfs/dbraw/zinc/24/87/90/207248790.db2.gz MVNVYRWEGUYUQS-HSZRJFAPSA-N 0 2 381.435 4.835 50 0 GJAALN CN(Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[nH]1)c1ccccc1 ZINC000007719431 221008220 /nfs/dbraw/zinc/00/82/20/221008220.db2.gz DTQYZMNMVHHPDD-UHFFFAOYSA-N 0 2 381.888 4.941 50 0 GJAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000100658356 570274313 /nfs/dbraw/zinc/27/43/13/570274313.db2.gz SRUGZRUYCZLZAB-UHFFFAOYSA-N 0 2 378.472 4.766 50 0 GJAALN O=S(=O)(Nc1ccc(Cl)cc1)c1cc(-c2noc(C3CCC3)n2)cs1 ZINC000035557099 570395954 /nfs/dbraw/zinc/39/59/54/570395954.db2.gz CCWJOHBOWBYJRN-UHFFFAOYSA-N 0 2 395.893 4.520 50 0 GJAALN Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1 ZINC000035557606 570396555 /nfs/dbraw/zinc/39/65/55/570396555.db2.gz MIYZZAHDCWBXDH-UHFFFAOYSA-N 0 2 389.502 4.565 50 0 GJAALN CCc1csc(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)s2)n1 ZINC000064769285 570541228 /nfs/dbraw/zinc/54/12/28/570541228.db2.gz FNMRRSLUMXOACI-UHFFFAOYSA-N 0 2 384.935 4.888 50 0 GJAALN Cc1nc(Nc2ncc3c(n2)C[C@@H](c2ccc(F)cc2)CC3=O)nc2ccccc12 ZINC000009244579 570553690 /nfs/dbraw/zinc/55/36/90/570553690.db2.gz KKEUNMMVYMWOGT-OAHLLOKOSA-N 0 2 399.429 4.524 50 0 GJAALN O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2cc(Cl)ccc2O)n[nH]1 ZINC000005343358 570558288 /nfs/dbraw/zinc/55/82/88/570558288.db2.gz PNTTXEILJMRAHG-UHFFFAOYSA-N 0 2 381.741 4.707 50 0 GJAALN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000064947020 570603821 /nfs/dbraw/zinc/60/38/21/570603821.db2.gz KFXYEARMGHQTBV-UHFFFAOYSA-N 0 2 389.908 4.560 50 0 GJAALN CCOc1ccccc1-c1nc(CC(=O)N[C@H](C)c2ccc(F)cc2)cs1 ZINC000014776782 570810826 /nfs/dbraw/zinc/81/08/26/570810826.db2.gz CVFYGTRAMCSIPC-CQSZACIVSA-N 0 2 384.476 4.768 50 0 GJAALN CC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccccc3)c2)n1 ZINC000033297833 570961918 /nfs/dbraw/zinc/96/19/18/570961918.db2.gz RITDJKJJZHPRNW-UHFFFAOYSA-N 0 2 378.544 4.970 50 0 GJAALN Cc1csc(-c2csc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)c2)n1 ZINC000033297616 570961966 /nfs/dbraw/zinc/96/19/66/570961966.db2.gz SPSAVEVOIXGCQF-UHFFFAOYSA-N 0 2 384.935 4.943 50 0 GJAALN CCOC(=O)c1c[nH+]c2c(C)cc(C)cc2c1Nc1cc(C(=O)[O-])ccc1C ZINC000000953634 206337820 /nfs/dbraw/zinc/33/78/20/206337820.db2.gz FPLQPIODWHCTHX-UHFFFAOYSA-N 0 2 378.428 4.779 50 0 GJAALN CCc1c(C)sc2[nH]c(=S)n(-c3cc(Cl)c(O)c(Cl)c3)c(=O)c21 ZINC000017079050 207084232 /nfs/dbraw/zinc/08/42/32/207084232.db2.gz BRWKOCCUWHMMJJ-UHFFFAOYSA-N 0 2 387.313 4.619 50 0 GJAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCCC(C)C)c1 ZINC000017246802 221382775 /nfs/dbraw/zinc/38/27/75/221382775.db2.gz XQALNUKULLGGPI-UHFFFAOYSA-N 0 2 398.532 4.505 50 0 GJAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccco3)CC4=O)nc(C)c2c1 ZINC000002372930 570284590 /nfs/dbraw/zinc/28/45/90/570284590.db2.gz XPHPJHWJOCGFDG-OAHLLOKOSA-N 0 2 399.454 4.540 50 0 GJAALN O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2ccccn2)s1 ZINC000004334508 570368774 /nfs/dbraw/zinc/36/87/74/570368774.db2.gz ZDCIWHRTPVXWKF-UHFFFAOYSA-N 0 2 399.541 4.601 50 0 GJAALN Cc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccccc3)CC4=O)nc(C)c2c1 ZINC000004487075 570378096 /nfs/dbraw/zinc/37/80/96/570378096.db2.gz WLPLICWXKMHCQL-QGZVFWFLSA-N 0 2 395.466 4.693 50 0 GJAALN CCCc1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000005904201 570461433 /nfs/dbraw/zinc/46/14/33/570461433.db2.gz GXZPCNJHWXCBEP-UHFFFAOYSA-N 0 2 380.440 4.842 50 0 biogenic GJAALN CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C(C)C)cc3)c2)on1 ZINC000033290291 570958194 /nfs/dbraw/zinc/95/81/94/570958194.db2.gz LVQBNGXUPONUHC-UHFFFAOYSA-N 0 2 376.503 4.890 50 0 GJAALN CCc1nc(-c2cc(S(=O)(=O)Nc3ccccc3OC)c(C)s2)cs1 ZINC000033308455 570968159 /nfs/dbraw/zinc/96/81/59/570968159.db2.gz HRWFIZVNAMBGHA-UHFFFAOYSA-N 0 2 394.543 4.552 50 0 GJAALN Cc1ccc(-c2cc3ncc(C(=O)c4cc(Cl)c(C)cc4O)cn3n2)cc1 ZINC000013828312 207000515 /nfs/dbraw/zinc/00/05/15/207000515.db2.gz DTSYNAIPRNWDAL-UHFFFAOYSA-N 0 2 377.831 4.603 50 0 GJAALN Cc1cc(CSCc2nc(=O)c3sc(-c4ccc(F)cc4)cc3[nH]2)on1 ZINC000030525057 207372191 /nfs/dbraw/zinc/37/21/91/207372191.db2.gz DWOVJHSKHWTCQX-UHFFFAOYSA-N 0 2 387.461 4.521 50 0 GJAALN CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1cnc2ccccc2c1 ZINC000072414287 208019043 /nfs/dbraw/zinc/01/90/43/208019043.db2.gz BABXGALUVXFVBW-UHFFFAOYSA-N 0 2 384.501 4.866 50 0 GJAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000009320853 221077901 /nfs/dbraw/zinc/07/79/01/221077901.db2.gz CSYLCMNOLZHUDX-UHFFFAOYSA-N 0 2 395.889 4.532 50 0 GJAALN COC(=O)c1cc(C)sc1NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000017079876 221378401 /nfs/dbraw/zinc/37/84/01/221378401.db2.gz QJXJJKVVTJRYCH-UHFFFAOYSA-N 0 2 391.301 4.664 50 0 GJAALN CCc1csc(-c2ccc(S(=O)(=O)Nc3cc(F)cc(F)c3)s2)n1 ZINC000064769344 222081762 /nfs/dbraw/zinc/08/17/62/222081762.db2.gz CQDSBEYYIFGYFK-UHFFFAOYSA-N 0 2 386.470 4.513 50 0 GJAALN Cc1nn(-c2ccc(C)cc2C)c2c1[C@H](C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000035170900 570243696 /nfs/dbraw/zinc/24/36/96/570243696.db2.gz MFXCHWHVPARHBV-CYBMUJFWSA-N 0 2 399.903 4.821 50 0 GJAALN Cc1nn(-c2ccc(C)cc2C)c2c1C(C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000035170900 570243697 /nfs/dbraw/zinc/24/36/97/570243697.db2.gz MFXCHWHVPARHBV-CYBMUJFWSA-N 0 2 399.903 4.821 50 0 GJAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)sc1Cl ZINC000020626980 570273213 /nfs/dbraw/zinc/27/32/13/570273213.db2.gz ZQTDHCYUWLVMIM-UHFFFAOYSA-N 0 2 376.208 4.875 50 0 GJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(Cl)cc3)c(=O)c2cc1OCC ZINC000002976549 570321167 /nfs/dbraw/zinc/32/11/67/570321167.db2.gz WJDMYSLVPYTZOP-UHFFFAOYSA-N 0 2 390.892 4.558 50 0 GJAALN CC(C)(C)c1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)cc3)[nH]n2)cc1 ZINC000008566603 570534592 /nfs/dbraw/zinc/53/45/92/570534592.db2.gz WUEPIRDMPKZPGX-UHFFFAOYSA-N 0 2 389.908 4.828 50 0 GJAALN Cc1ccccc1-n1ccnc1SCc1cc(=O)oc2cc(O)c(Cl)cc12 ZINC000012544362 570844928 /nfs/dbraw/zinc/84/49/28/570844928.db2.gz LADIBOUNODTMPS-UHFFFAOYSA-N 0 2 398.871 4.938 50 0 GJAALN CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000003399972 570864775 /nfs/dbraw/zinc/86/47/75/570864775.db2.gz NBIFIMBIUZZJGU-UHFFFAOYSA-N 0 2 395.349 4.573 50 0 GJAALN Cc1nc2c(-c3cccc(Br)c3)c[nH]n2c(=O)c1Cc1ccccc1 ZINC000104029771 570894871 /nfs/dbraw/zinc/89/48/71/570894871.db2.gz ZVPONNMPSSQOOJ-UHFFFAOYSA-N 0 2 394.272 4.764 50 0 GJAALN Cc1nn(-c2cccc(C)c2)c2c1[C@@H](C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000045301942 570989977 /nfs/dbraw/zinc/98/99/77/570989977.db2.gz RPFNUROHMGVZPC-ZDUSSCGKSA-N 0 2 385.876 4.513 50 0 GJAALN Cc1nn(-c2cccc(C)c2)c2c1C(C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000045301942 570989978 /nfs/dbraw/zinc/98/99/78/570989978.db2.gz RPFNUROHMGVZPC-ZDUSSCGKSA-N 0 2 385.876 4.513 50 0 GJAALN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cc2ccccc2o1 ZINC000001141860 212222213 /nfs/dbraw/zinc/22/22/13/212222213.db2.gz UEOPIJQAIPZVJH-UHFFFAOYSA-N 0 2 381.240 4.572 50 0 GJAALN COc1cc([C@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2ccccc2)ccc1O ZINC000000860752 212190264 /nfs/dbraw/zinc/19/02/64/212190264.db2.gz QPOSHVSRJBAGDY-QHCPKHFHSA-N 0 2 397.434 4.541 50 0 GJAALN CCCOc1ccc(Cn2c(=O)c3sc4ncccc4c3[nH]c2=S)cc1 ZINC000101275689 209124172 /nfs/dbraw/zinc/12/41/72/209124172.db2.gz VCVSANFSPRODJM-UHFFFAOYSA-N 0 2 383.498 4.506 50 0 GJAALN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccccc3C)c2)cc1 ZINC000017078355 207083490 /nfs/dbraw/zinc/08/34/90/207083490.db2.gz WYQBSZUHYQDTME-MRXNPFEDSA-N 0 2 383.517 4.554 50 0 GJAALN O=S(=O)(Nc1nc2ccc3ccccc3c2s1)c1ccc(Cl)s1 ZINC000008864762 208699968 /nfs/dbraw/zinc/69/99/68/208699968.db2.gz XZMMZICSHVGXLM-UHFFFAOYSA-N 0 2 380.903 4.965 50 0 GJAALN CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)Nc3ccc(C)cc3)s2)c1=O ZINC000015671488 221338602 /nfs/dbraw/zinc/33/86/02/221338602.db2.gz ITPJWYHZWRLYRI-UHFFFAOYSA-N 0 2 384.505 4.555 50 0 GJAALN Cc1cn2c(nc(C(C)C)c2S(=O)(=O)Nc2cc(Cl)ccc2C)s1 ZINC000065183494 222106978 /nfs/dbraw/zinc/10/69/78/222106978.db2.gz DCCOXNHEMYGKFK-UHFFFAOYSA-N 0 2 383.926 4.590 50 0 GJAALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000064947297 222089435 /nfs/dbraw/zinc/08/94/35/222089435.db2.gz BBWVQLQACGIUHY-UHFFFAOYSA-N 0 2 387.480 4.552 50 0 GJAALN Cc1ccccc1NS(=O)(=O)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557461 570396316 /nfs/dbraw/zinc/39/63/16/570396316.db2.gz ZIGIXWZXXFLIRL-UHFFFAOYSA-N 0 2 389.502 4.565 50 0 GJAALN Oc1c(Br)cc(Br)c(C(F)(F)F)c1Br ZINC000040456684 570603301 /nfs/dbraw/zinc/60/33/01/570603301.db2.gz UJGDTIJKYXZZNR-UHFFFAOYSA-N 0 2 398.798 4.699 50 0 GJAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2csc(C)n2)sc1C ZINC000033308416 570968153 /nfs/dbraw/zinc/96/81/53/570968153.db2.gz YEKOEZDYWQIKEM-UHFFFAOYSA-N 0 2 394.543 4.606 50 0 GJAALN CCCCc1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C ZINC000017078358 207083969 /nfs/dbraw/zinc/08/39/69/207083969.db2.gz HJROGBRBUPSBIB-UHFFFAOYSA-N 0 2 383.517 4.633 50 0 GJAALN O=S(=O)(Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)c1cccs1 ZINC000026546218 207316728 /nfs/dbraw/zinc/31/67/28/207316728.db2.gz OLDZZTHYORCZAG-UHFFFAOYSA-N 0 2 397.880 4.920 50 0 GJAALN CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)Nc3cccc(C)c3C)s2)c1=O ZINC000101832218 208397778 /nfs/dbraw/zinc/39/77/78/208397778.db2.gz 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NFIAXNIOGOQVRK-UHFFFAOYSA-N 0 2 398.532 4.505 50 0 GJAALN CCc1csc(-c2ccc(S(=O)(=O)Nc3cc(C)ccc3C)s2)n1 ZINC000064769314 222082027 /nfs/dbraw/zinc/08/20/27/222082027.db2.gz JDOGDZKVHVPXIQ-UHFFFAOYSA-N 0 2 378.544 4.852 50 0 GJAALN CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000002184849 570277758 /nfs/dbraw/zinc/27/77/58/570277758.db2.gz LZZODXCQLFJCOZ-UHFFFAOYSA-N 0 2 393.486 4.560 50 0 GJAALN CC(C)c1ccccc1NS(=O)(=O)c1c(F)cc(F)cc1Br ZINC000006316657 570377106 /nfs/dbraw/zinc/37/71/06/570377106.db2.gz QDYUXWKGLWRNIB-UHFFFAOYSA-N 0 2 390.249 4.652 50 0 GJAALN O=C1CC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N1 ZINC000005593891 570448281 /nfs/dbraw/zinc/44/82/81/570448281.db2.gz CFSYFEQTDIPZDN-UHFFFAOYSA-N 0 2 376.359 4.865 50 0 GJAALN CCCCCOc1ccc(S(=O)(=O)Nc2cccc(C)n2)c2ccccc12 ZINC000028251811 570453196 /nfs/dbraw/zinc/45/31/96/570453196.db2.gz WRAANEHMZJEVFR-UHFFFAOYSA-N 0 2 384.501 4.913 50 0 GJAALN O=S(=O)(Nc1nc2c(cc(F)cc2F)s1)c1cccc(Cl)c1Cl ZINC000006623200 570506806 /nfs/dbraw/zinc/50/68/06/570506806.db2.gz QBXJIWBOOBZYSB-UHFFFAOYSA-N 0 2 395.239 4.682 50 0 GJAALN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(-c3cccc(Cl)c3)o2)[NH2+]1 ZINC000045796257 570649152 /nfs/dbraw/zinc/64/91/52/570649152.db2.gz RWGLUBLPUIVSPT-LAUBAEHRSA-N 0 2 392.842 4.770 50 0 GJAALN CCc1ccc(C(O)=C2CC(=O)Nc3c2c(C)nn3-c2cccc(C)c2C)s1 ZINC000046057334 571017334 /nfs/dbraw/zinc/01/73/34/571017334.db2.gz QCXXRLHRBLDANB-MRXNPFEDSA-N 0 2 393.512 4.730 50 0 GJAALN CCOc1ccccc1NS(=O)(=O)c1cc(C(C)C)c(C)cc1OCC ZINC000001067851 212212065 /nfs/dbraw/zinc/21/20/65/212212065.db2.gz DRWFRFDMHIDJME-UHFFFAOYSA-N 0 2 377.506 4.717 50 0 GJAALN Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3ccc(Cl)cn3)c2)on1 ZINC000009228262 206779093 /nfs/dbraw/zinc/77/90/93/206779093.db2.gz OLVUYDREAHBZID-UHFFFAOYSA-N 0 2 391.880 4.623 50 0 GJAALN O=c1cc(-c2ccc(-c3cc(=O)n(-c4ccccc4)[nH]3)cc2)[nH]n1-c1ccccc1 ZINC000100074619 208371009 /nfs/dbraw/zinc/37/10/09/208371009.db2.gz OIRLHUXWMXHFRF-UHFFFAOYSA-N 0 2 394.434 4.803 50 0 GJAALN Cc1nc(Nc2ncc3c(n2)C[C@H](c2ccc(F)cc2)CC3=O)nc2ccccc12 ZINC000009244576 221076031 /nfs/dbraw/zinc/07/60/31/221076031.db2.gz KKEUNMMVYMWOGT-HNNXBMFYSA-N 0 2 399.429 4.524 50 0 GJAALN Cc1[nH]nc(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)s2)c1C ZINC000009686719 221089625 /nfs/dbraw/zinc/08/96/25/221089625.db2.gz SIRBTAMEHHMGDG-UHFFFAOYSA-N 0 2 381.910 4.518 50 0 GJAALN Cc1ccc(NC(=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(C)c1 ZINC000016839915 221372644 /nfs/dbraw/zinc/37/26/44/221372644.db2.gz UFFMYSIFSPRFCZ-UHFFFAOYSA-N 0 2 384.435 4.565 50 0 GJAALN COc1ccc(CCn2c(=O)c3c4c(sc3[nH]c2=S)CCCCC4)cc1 ZINC000017078985 221377210 /nfs/dbraw/zinc/37/72/10/221377210.db2.gz UBBMCZJTZAGIIH-UHFFFAOYSA-N 0 2 386.542 4.641 50 0 GJAALN CCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000011565867 570229292 /nfs/dbraw/zinc/22/92/92/570229292.db2.gz UOXQPZHVTHONDK-UHFFFAOYSA-N 0 2 376.522 4.667 50 0 GJAALN Cc1nn(-c2ccc(C)cc2C)c2c1[C@@H](C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000035170901 570243609 /nfs/dbraw/zinc/24/36/09/570243609.db2.gz MFXCHWHVPARHBV-ZDUSSCGKSA-N 0 2 399.903 4.821 50 0 GJAALN Cc1nn(-c2ccc(C)cc2C)c2c1C(C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000035170901 570243613 /nfs/dbraw/zinc/24/36/13/570243613.db2.gz MFXCHWHVPARHBV-ZDUSSCGKSA-N 0 2 399.903 4.821 50 0 GJAALN Cc1ccc(-c2cc(=O)n(CC(=O)Nc3ccc(Oc4ccccc4)cc3)[nH]2)cc1 ZINC000049006616 570258047 /nfs/dbraw/zinc/25/80/47/570258047.db2.gz QDHOMHNBWDTAKD-UHFFFAOYSA-N 0 2 399.450 4.583 50 0 GJAALN COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccccc2)C3=O)cc1 ZINC000004870948 570352286 /nfs/dbraw/zinc/35/22/86/570352286.db2.gz XFWURRJRODEWOG-QHCPKHFHSA-N 0 2 399.425 4.974 50 0 GJAALN CCOC(=O)c1ccc2nc(Nc3nc4c(cccc4OC)s3)sc2c1 ZINC000005025731 570399496 /nfs/dbraw/zinc/39/94/96/570399496.db2.gz UUJYMNASEMCRCK-UHFFFAOYSA-N 0 2 385.470 4.835 50 0 GJAALN CC(C)CSc1nc2ccc(NS(=O)(=O)c3cccs3)cc2s1 ZINC000064747857 570532835 /nfs/dbraw/zinc/53/28/35/570532835.db2.gz UFROIDNLYUWEGB-UHFFFAOYSA-N 0 2 384.573 4.907 50 0 GJAALN CCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)s2)n1 ZINC000064769316 570541444 /nfs/dbraw/zinc/54/14/44/570541444.db2.gz HOLDYHBOLGISRK-UHFFFAOYSA-N 0 2 378.544 4.852 50 0 GJAALN COc1cccc([C@@H]2c3c([nH]nc3-c3ccc(F)cc3)C(=O)N2c2ccccc2)c1 ZINC000006786928 570592533 /nfs/dbraw/zinc/59/25/33/570592533.db2.gz HOAZSJKFHGKIIY-HSZRJFAPSA-N 0 2 399.425 4.974 50 0 GJAALN Cc1csc(Sc2ccc(NS(=O)(=O)c3cccs3)c(C)c2)n1 ZINC000058168365 570714478 /nfs/dbraw/zinc/71/44/78/570714478.db2.gz UXVAIECPZOKSDU-UHFFFAOYSA-N 0 2 382.557 4.773 50 0 GJAALN Cc1cc(C(=O)N=c2nc(-c3ccccc3)[nH]s2)sc1-c1ccccc1 ZINC000526052380 570845612 /nfs/dbraw/zinc/84/56/12/570845612.db2.gz GMSWDEGZTCMPJX-UHFFFAOYSA-N 0 2 377.494 4.916 50 0 GJAALN