smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)n1 ZINC000001620846 561677861 /nfs/dbraw/zinc/67/78/61/561677861.db2.gz GWMNXAFONQZWTO-UHFFFAOYSA-N -1 0 500.540 3.308 1 5 KGBFRM O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000005546123 561696727 /nfs/dbraw/zinc/69/67/27/561696727.db2.gz HXRDMECOXWSAOR-UHFFFAOYSA-N -1 0 529.534 3.068 1 5 KGBFRM CC(=O)OC[C@@H]1O[C@@H](O[C@H]2C[C@H](C(C)=O)Cc3c4oc5ccccc5c(=O)c4cc(O)c32)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000026292894 561780905 /nfs/dbraw/zinc/78/09/05/561780905.db2.gz LJRADNPKZRPGKM-CGUKDJLJSA-N -1 0 707.607 3.059 1 5 KGBFRM CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@H](C(C)=O)Cc3c4oc5ccccc5c(=O)c4cc(O)c32)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000026292905 561780896 /nfs/dbraw/zinc/78/08/96/561780896.db2.gz LJRADNPKZRPGKM-CHBPNVMSSA-N -1 0 707.607 3.059 1 5 KGBFRM CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1 ZINC000026377734 561782556 /nfs/dbraw/zinc/78/25/56/561782556.db2.gz FMEMLEWRIBHCHL-LXBPNPSJSA-N -1 0 549.498 3.404 1 5 KGBFRM CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1 ZINC000026377736 561782526 /nfs/dbraw/zinc/78/25/26/561782526.db2.gz FMEMLEWRIBHCHL-SXILDFHYSA-N -1 0 549.498 3.404 1 5 KGBFRM CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1 ZINC000026377738 561782571 /nfs/dbraw/zinc/78/25/71/561782571.db2.gz FMEMLEWRIBHCHL-AVXVNLQNSA-N -1 0 549.498 3.404 1 5 KGBFRM CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1 ZINC000026377740 561782584 /nfs/dbraw/zinc/78/25/84/561782584.db2.gz FMEMLEWRIBHCHL-BXRDHMEBSA-N -1 0 549.498 3.404 1 5 KGBFRM CCC[C@H](C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000026751482 561819872 /nfs/dbraw/zinc/81/98/72/561819872.db2.gz LIJYLBAVYQYJLJ-VLCRHTCISA-N -1 0 677.689 3.088 1 5 KGBFRM CCC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000026751492 561819867 /nfs/dbraw/zinc/81/98/67/561819867.db2.gz LIJYLBAVYQYJLJ-BWAGFHJFSA-N -1 0 677.689 3.088 1 5 KGBFRM O=C([O-])c1nc2cc(-n3cnc(COC(=O)NCc4ccccc4Br)c3)c([N+](=O)[O-])cc2[nH]c1=O ZINC000027093464 561837601 /nfs/dbraw/zinc/83/76/01/561837601.db2.gz VJWFCHNOOZFFRQ-UHFFFAOYSA-N -1 0 543.290 3.316 1 5 KGBFRM O=C([O-])c1nc2cc(-n3cnc(COC(=O)NCc4cccc(Br)c4)c3)c([N+](=O)[O-])cc2[nH]c1=O ZINC000027104237 561839589 /nfs/dbraw/zinc/83/95/89/561839589.db2.gz LAPQFDYKRSUZRK-UHFFFAOYSA-N -1 0 543.290 3.316 1 5 KGBFRM O=C([O-])c1nc2cc(-n3cnc(COC(=O)NCc4ccc(Br)cc4)c3)c([N+](=O)[O-])cc2[nH]c1=O ZINC000027104988 561839697 /nfs/dbraw/zinc/83/96/97/561839697.db2.gz YKJTUVKUALJHDM-UHFFFAOYSA-N -1 0 543.290 3.316 1 5 KGBFRM CC(C)[C@H](NC(=O)COc1cccc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccc([N+](=O)[O-])cc1F ZINC000027109822 561841194 /nfs/dbraw/zinc/84/11/94/561841194.db2.gz XQAUMIMXCVXNBM-IDISGSTGSA-N -1 0 569.542 3.014 1 5 KGBFRM [NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c([N+](=O)[O-])c2)c(I)c1)C(=O)[O-] ZINC000027618931 561872303 /nfs/dbraw/zinc/87/23/03/561872303.db2.gz CQAXRYXHQXWPCI-NSHDSACASA-N -1 0 570.077 3.256 1 5 KGBFRM [NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c([N+](=O)[O-])c2)c(I)c1)C(=O)[O-] ZINC000027618936 561872327 /nfs/dbraw/zinc/87/23/27/561872327.db2.gz CQAXRYXHQXWPCI-LLVKDONJSA-N -1 0 570.077 3.256 1 5 KGBFRM Cc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)[O-])cc2)c1 ZINC000027763936 561884362 /nfs/dbraw/zinc/88/43/62/561884362.db2.gz CNEQPYAXDOPBOW-ZCYQVOJMSA-N -1 0 544.564 3.459 1 5 KGBFRM Cc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@H]3CCC(=O)N3Cc3ccccc3)C(=O)[O-])cc2)c1 ZINC000027763944 561884355 /nfs/dbraw/zinc/88/43/55/561884355.db2.gz CNEQPYAXDOPBOW-UKILVPOCSA-N -1 0 544.564 3.459 1 5 KGBFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000027763953 561884333 /nfs/dbraw/zinc/88/43/33/561884333.db2.gz HNZUOEFJYXSXOO-UPVQGACJSA-N -1 0 530.537 3.150 1 5 KGBFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 ZINC000027763963 561884356 /nfs/dbraw/zinc/88/43/56/561884356.db2.gz HNZUOEFJYXSXOO-LADGPHEKSA-N -1 0 530.537 3.150 1 5 KGBFRM O=C([O-])[C@H](Cc1ccc(COc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000027764593 561884506 /nfs/dbraw/zinc/88/45/06/561884506.db2.gz REETUVUUHCYAMR-DQEYMECFSA-N -1 0 517.538 3.477 1 5 KGBFRM O=C([O-])CN(Cc1ccccc1)S(=O)(=O)c1ccc(NNC(=S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1 ZINC000027769535 561885026 /nfs/dbraw/zinc/88/50/26/561885026.db2.gz UDVDDJGMVOKXTE-UHFFFAOYSA-N -1 0 582.664 3.385 1 5 KGBFRM COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1 ZINC000027842626 561885112 /nfs/dbraw/zinc/88/51/12/561885112.db2.gz MAUMVJHUMXPCFT-ZEQRLZLVSA-N -1 0 560.563 3.159 1 5 KGBFRM COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1 ZINC000027842635 561885170 /nfs/dbraw/zinc/88/51/70/561885170.db2.gz MAUMVJHUMXPCFT-BJKOFHAPSA-N -1 0 560.563 3.159 1 5 KGBFRM O=C([O-])CN(CCc1ccccc1)S(=O)(=O)c1ccc(NNC(=S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1 ZINC000027845069 561885374 /nfs/dbraw/zinc/88/53/74/561885374.db2.gz NUUDJVDHKBFIIC-UHFFFAOYSA-N -1 0 596.691 3.428 1 5 KGBFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000027846338 561885572 /nfs/dbraw/zinc/88/55/72/561885572.db2.gz JTGFUTUCUXQYMA-ZEQRLZLVSA-N -1 0 530.537 3.150 1 5 KGBFRM O=C([O-])[C@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000027851323 561886109 /nfs/dbraw/zinc/88/61/09/561886109.db2.gz HJQCMGCKGMGIAA-DQEYMECFSA-N -1 0 517.538 3.477 1 5 KGBFRM Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1 ZINC000027857789 561886771 /nfs/dbraw/zinc/88/67/71/561886771.db2.gz JREFABWTIILFKQ-DQEYMECFSA-N -1 0 544.564 3.459 1 5 KGBFRM Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1 ZINC000027857796 561886761 /nfs/dbraw/zinc/88/67/61/561886761.db2.gz JREFABWTIILFKQ-LOSJGSFVSA-N -1 0 544.564 3.459 1 5 KGBFRM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cc([N+](=O)[O-])cc([N+](=O)[O-])n2)C(=O)[O-])cc1 ZINC000028107193 561902481 /nfs/dbraw/zinc/90/24/81/561902481.db2.gz MMIPQFQYOLUDRE-PMACEKPBSA-N -1 0 565.539 3.363 1 5 KGBFRM COc1ncnc([N-]S(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4nc(N)nc(N)c43)cc2)c1OC ZINC000028368029 561917874 /nfs/dbraw/zinc/91/78/74/561917874.db2.gz NKWIVAHIAYLVKH-UHFFFAOYSA-N -1 0 553.992 3.347 1 5 KGBFRM Cc1cc(COc2ccc(C3(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028468113 561926478 /nfs/dbraw/zinc/92/64/78/561926478.db2.gz CEGUOXMMRKISPK-UHFFFAOYSA-N -1 0 580.601 3.414 1 5 KGBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5[N+](=O)[O-])s4)CC3)c(F)cc2c1=O ZINC000028528047 561932804 /nfs/dbraw/zinc/93/28/04/561932804.db2.gz INIKFHLPIWOLAV-UHFFFAOYSA-N -1 0 614.637 3.234 1 5 KGBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4nnc(S(=O)(=O)Cc5cccc([N+](=O)[O-])c5)s4)CC3)c(F)cc2c1=O ZINC000028528048 561932798 /nfs/dbraw/zinc/93/27/98/561932798.db2.gz VPXJZXOVHUENIB-UHFFFAOYSA-N -1 0 614.637 3.234 1 5 KGBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4nnc(S(=O)(=O)Cc5ccc([N+](=O)[O-])cc5)s4)CC3)c(F)cc2c1=O ZINC000028528049 561932761 /nfs/dbraw/zinc/93/27/61/561932761.db2.gz LCMKMWJHYZNDRL-UHFFFAOYSA-N -1 0 614.637 3.234 1 5 KGBFRM [NH3+][C@@H](COP(=O)([O-])[O-])[C@H](O)/C=C/CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21 ZINC000028565079 561935917 /nfs/dbraw/zinc/93/59/17/561935917.db2.gz LYPZBCWBZNVKMO-XABOCNADSA-N -1 0 515.504 3.408 1 5 KGBFRM O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867470 561973552 /nfs/dbraw/zinc/97/35/52/561973552.db2.gz JSDDBXAFJINNMA-UHFFFAOYSA-N -1 0 547.499 3.182 1 5 KGBFRM COc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000028867597 561973631 /nfs/dbraw/zinc/97/36/31/561973631.db2.gz SVLXEFAZJATPDP-UHFFFAOYSA-N -1 0 596.503 3.242 1 5 KGBFRM O=C([O-])c1cn(C2CC2)c2nc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028868175 561973594 /nfs/dbraw/zinc/97/35/94/561973594.db2.gz YIQSIZNXEXYQEI-UHFFFAOYSA-N -1 0 524.921 3.476 1 5 KGBFRM CCN(CC)C(=O)[C@@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C1 ZINC000028868201 561973614 /nfs/dbraw/zinc/97/36/14/561973614.db2.gz BKNZDBWRMSMZEJ-OAHLLOKOSA-N -1 0 511.510 3.216 1 5 KGBFRM CCN(CC)C(=O)[C@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C1 ZINC000028868204 561973629 /nfs/dbraw/zinc/97/36/29/561973629.db2.gz BKNZDBWRMSMZEJ-HNNXBMFYSA-N -1 0 511.510 3.216 1 5 KGBFRM CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1nc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000028868267 561973652 /nfs/dbraw/zinc/97/36/52/561973652.db2.gz LALGKTLKTCJZTK-HXUWFJFHSA-N -1 0 505.531 3.356 1 5 KGBFRM CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1nc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000028868271 561973611 /nfs/dbraw/zinc/97/36/11/561973611.db2.gz LALGKTLKTCJZTK-FQEVSTJZSA-N -1 0 505.531 3.356 1 5 KGBFRM Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)C(=O)[O-])cc1 ZINC000028978646 561987983 /nfs/dbraw/zinc/98/79/83/561987983.db2.gz WKOSSYRAWDMPBE-VMPREFPWSA-N -1 0 621.716 3.195 1 5 KGBFRM CCN(CC)C(=O)[C@@H]1CCCN(c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1 ZINC000029123354 561996691 /nfs/dbraw/zinc/99/66/91/561996691.db2.gz GTHOHTYHBMJRHQ-CYBMUJFWSA-N -1 0 504.515 3.175 1 5 KGBFRM CCN(CC)C(=O)[C@H]1CCCN(c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1 ZINC000029123355 561996701 /nfs/dbraw/zinc/99/67/01/561996701.db2.gz GTHOHTYHBMJRHQ-ZDUSSCGKSA-N -1 0 504.515 3.175 1 5 KGBFRM COc1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000029123356 561996716 /nfs/dbraw/zinc/99/67/16/561996716.db2.gz CEVIGTZFIZKMDJ-UHFFFAOYSA-N -1 0 540.504 3.141 1 5 KGBFRM C[C@H](NP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000029216765 562006627 /nfs/dbraw/zinc/00/66/27/562006627.db2.gz LVDFUKWUOKQRPO-UGSOOPFHSA-N -1 0 508.380 3.123 1 5 KGBFRM CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000040873618 562081804 /nfs/dbraw/zinc/08/18/04/562081804.db2.gz FCEDNGYTLMYHBA-UHFFFAOYSA-N -1 0 508.531 3.414 1 5 KGBFRM O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000040874452 562081926 /nfs/dbraw/zinc/08/19/26/562081926.db2.gz QYSCAVAIJFMZNB-UHFFFAOYSA-N -1 0 506.446 3.292 1 5 KGBFRM COc1c(N2CCN(c3nnc(-c4ncc([N+](=O)[O-])n4C)s3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000044352237 562655049 /nfs/dbraw/zinc/65/50/49/562655049.db2.gz JGUXHDGKEMBZJS-LBPRGKRZSA-N -1 0 584.590 3.058 1 5 KGBFRM O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044386353 562655828 /nfs/dbraw/zinc/65/58/28/562655828.db2.gz MXWGQGGIBYHTFO-AREMUKBSSA-N -1 0 574.521 3.225 1 5 KGBFRM O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044386356 562655844 /nfs/dbraw/zinc/65/58/44/562655844.db2.gz MXWGQGGIBYHTFO-SANMLTNESA-N -1 0 574.521 3.225 1 5 KGBFRM Cc1ncc([N+](=O)[O-])n1CCOc1c(I)cc(I)cc1C(=O)[O-] ZINC000049757328 562675897 /nfs/dbraw/zinc/67/58/97/562675897.db2.gz GTKFXNRKBYELRX-UHFFFAOYSA-N -1 0 543.055 3.086 1 5 KGBFRM CC(=O)Nc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)Nc2ccc(F)c(Cl)c2)C(C)C)ccc1[N+](=O)[O-] ZINC000049777467 562680098 /nfs/dbraw/zinc/68/00/98/562680098.db2.gz WSZFPAMNERKZDE-PMWMKWCKSA-N -1 0 677.086 3.079 1 5 KGBFRM COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6oc(C(=O)[O-])c(C[C@@H](C)O)c(c(c1C[C@H](C)O)c24)c65)OCO3 ZINC000049785378 562684025 /nfs/dbraw/zinc/68/40/25/562684025.db2.gz DUOZCOVIKPXSFY-VHSXEESVSA-N -1 0 536.489 3.384 1 5 KGBFRM COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6oc(C(=O)[O-])c(C[C@@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3 ZINC000049785379 562683989 /nfs/dbraw/zinc/68/39/89/562683989.db2.gz DUOZCOVIKPXSFY-NXEZZACHSA-N -1 0 536.489 3.384 1 5 KGBFRM COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6oc(C(=O)[O-])c(C[C@H](C)O)c(c(c1C[C@H](C)O)c24)c65)OCO3 ZINC000049785380 562684000 /nfs/dbraw/zinc/68/40/00/562684000.db2.gz DUOZCOVIKPXSFY-UWVGGRQHSA-N -1 0 536.489 3.384 1 5 KGBFRM COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6oc(C(=O)[O-])c(C[C@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3 ZINC000049785381 562684005 /nfs/dbraw/zinc/68/40/05/562684005.db2.gz DUOZCOVIKPXSFY-ZJUUUORDSA-N -1 0 536.489 3.384 1 5 KGBFRM CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@H](C(C)=O)Cc3c4oc5ccccc5c(=O)c4cc(O)c32)[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049816735 562686750 /nfs/dbraw/zinc/68/67/50/562686750.db2.gz LJRADNPKZRPGKM-WJBVWTERSA-N -1 0 707.607 3.059 1 5 KGBFRM CC(=O)OC[C@@H]1O[C@@H](O[C@H]2C[C@H](C(C)=O)Cc3c4oc5ccccc5c(=O)c4cc(O)c32)[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049816736 562686791 /nfs/dbraw/zinc/68/67/91/562686791.db2.gz LJRADNPKZRPGKM-CLHYAQTNSA-N -1 0 707.607 3.059 1 5 KGBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])cc5)o4)CC3)c(F)cc2c1=O ZINC000072114799 562722778 /nfs/dbraw/zinc/72/27/78/562722778.db2.gz OXAYUKRKKYUVLK-UHFFFAOYSA-N -1 0 520.477 3.459 1 5 KGBFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])c([N+](=O)[O-])c5)o4)CC3)cc21 ZINC000072116161 562723013 /nfs/dbraw/zinc/72/30/13/562723013.db2.gz YSZIDFHUNCWXLY-UHFFFAOYSA-N -1 0 553.463 3.052 1 5 KGBFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nnc(-c5cccc([N+](=O)[O-])c5)o4)CC3)cc21 ZINC000072116181 562723015 /nfs/dbraw/zinc/72/30/15/562723015.db2.gz ISINJHJBNJXAJE-UHFFFAOYSA-N -1 0 508.466 3.144 1 5 KGBFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])cc5)o4)CC3)cc21 ZINC000072116868 562723239 /nfs/dbraw/zinc/72/32/39/562723239.db2.gz USPMVGWBHMYXNS-UHFFFAOYSA-N -1 0 508.466 3.144 1 5 KGBFRM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCCCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](C)O)C(=O)[O-] ZINC000072126779 562725359 /nfs/dbraw/zinc/72/53/59/562725359.db2.gz JKZSRFKLNYPPDJ-HUUSFFTHSA-N -1 0 674.795 3.325 1 5 KGBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])c([N+](=O)[O-])c5)o4)CC3)c(F)cc2c1=O ZINC000072142719 562729628 /nfs/dbraw/zinc/72/96/28/562729628.db2.gz ZSNDIIGCTXMSBI-UHFFFAOYSA-N -1 0 565.474 3.367 1 5 KGBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cc4cc5c(cc4[N+](=O)[O-])OCO5)CC3)c(F)cc2c1=O ZINC000095576138 562770519 /nfs/dbraw/zinc/77/05/19/562770519.db2.gz BGRHGSOAOPNDKX-UHFFFAOYSA-N -1 0 510.478 3.133 1 5 KGBFRM COc1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)c([N+](=O)[O-])cc1OC ZINC000095580153 562771807 /nfs/dbraw/zinc/77/18/07/562771807.db2.gz UNJKVVYDSQJHPB-UHFFFAOYSA-N -1 0 526.521 3.421 1 5 KGBFRM CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c3c2[N-]S(=O)(=O)c2ccccc2-3)cc1 ZINC000095582531 562772597 /nfs/dbraw/zinc/77/25/97/562772597.db2.gz MOZMDAQAGSJSPE-UHFFFAOYSA-N -1 0 554.566 3.186 1 5 KGBFRM CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c3c2[N-]S(=O)(=O)c2ccccc2-3)cc1 ZINC000095584262 562773216 /nfs/dbraw/zinc/77/32/16/562773216.db2.gz RDLPJEMQHMUXBE-UHFFFAOYSA-N -1 0 554.566 3.186 1 5 KGBFRM COc1c(N2CCN(Cc3ccc([N+](=O)[O-])o3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000103176546 562815065 /nfs/dbraw/zinc/81/50/65/562815065.db2.gz OWBHVZACGPGDEZ-ZDUSSCGKSA-N -1 0 500.483 3.394 1 5 KGBFRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c4cccnc4c(O)cc3c2=O)cc1 ZINC000103290610 562824166 /nfs/dbraw/zinc/82/41/66/562824166.db2.gz UHCLSYGOTIEARM-UHFFFAOYSA-N -1 0 560.588 3.309 1 5 KGBFRM CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCc4cccc([N+](=O)[O-])c4)ccc3N2)c([O-])c2cccnc21 ZINC000150575614 562845298 /nfs/dbraw/zinc/84/52/98/562845298.db2.gz ZHKUVYIFTHUGBB-UHFFFAOYSA-N -1 0 641.688 3.064 1 5 KGBFRM Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473099333 562898040 /nfs/dbraw/zinc/89/80/40/562898040.db2.gz GLSUSIOAGLEIOF-SJLPKXTDSA-N -1 0 618.066 3.070 1 5 KGBFRM Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473099357 562898032 /nfs/dbraw/zinc/89/80/32/562898032.db2.gz GLSUSIOAGLEIOF-WMZOPIPTSA-N -1 0 618.066 3.070 1 5 KGBFRM CC1CCN(S(=O)(=O)c2ccc3[nH]c4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c(=N[O-])c3c2)CC1 ZINC000474607604 562905383 /nfs/dbraw/zinc/90/53/83/562905383.db2.gz JRNDJEHFXJDRAK-UHFFFAOYSA-N -1 0 532.688 3.452 1 5 KGBFRM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cc4nc5cc([N+](=O)[O-])ccc5[nH]4)CC3)c(F)cc2c1=O ZINC000653699430 562907254 /nfs/dbraw/zinc/90/72/54/562907254.db2.gz KUPQUXYPGRNOSJ-UHFFFAOYSA-N -1 0 506.494 3.280 1 5 KGBFRM CCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@@H]1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000059796541 562702409 /nfs/dbraw/zinc/70/24/09/562702409.db2.gz WYIWVCATVXXLSB-JOCHJYFZSA-N -1 0 547.542 3.131 3 5 KGBFRM CCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000059796542 562702403 /nfs/dbraw/zinc/70/24/03/562702403.db2.gz WYIWVCATVXXLSB-QFIPXVFZSA-N -1 0 547.542 3.131 3 5 KGBFRM CCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@@H]1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000059808059 562702393 /nfs/dbraw/zinc/70/23/93/562702393.db2.gz HWODCEMVCQBXRT-JOCHJYFZSA-N -1 0 547.542 3.131 3 5 KGBFRM CCOC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000059808065 562702404 /nfs/dbraw/zinc/70/24/04/562702404.db2.gz HWODCEMVCQBXRT-QFIPXVFZSA-N -1 0 547.542 3.131 3 5 KGBFRM