smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)N[O-])C(C)(C)C ZINC000003813625 562938458 /nfs/dbraw/zinc/93/84/58/562938458.db2.gz DZZFIOQATPLRLB-RDTXWAMCSA-N -1 3 441.956 2.678 1 30 IFEFHM C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(C#N)cc2)CS1 ZINC000013864135 563013551 /nfs/dbraw/zinc/01/35/51/563013551.db2.gz IIABJCHWKFZJBK-ZDUSSCGKSA-N -1 3 427.511 2.689 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1 ZINC000026375736 563031052 /nfs/dbraw/zinc/03/10/52/563031052.db2.gz UUFRWVLIBJGMOX-CQSZACIVSA-N -1 3 429.454 2.833 1 30 IFEFHM CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-] ZINC000026650832 563034608 /nfs/dbraw/zinc/03/46/08/563034608.db2.gz VNVKXUSHBXIMRF-QGZVFWFLSA-N -1 3 436.486 2.651 1 30 IFEFHM O=C(N[O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000027518671 563042588 /nfs/dbraw/zinc/04/25/88/563042588.db2.gz KVMNMFKBWZIOKY-NRFANRHFSA-N -1 3 436.489 2.539 1 30 IFEFHM Cc1cc(COc2ccc(N3[C@H](C(=O)N[O-])CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570887 563059237 /nfs/dbraw/zinc/05/92/37/563059237.db2.gz CNJHNAILYAGVJU-FQEVSTJZSA-N -1 3 427.482 2.536 1 30 IFEFHM O=C(N[C@@H]1CCOC[C@@H]1C(=O)N[O-])c1ccc(Cc2c3c(nc4ccccc42)CCC3)cc1 ZINC000028821971 563065550 /nfs/dbraw/zinc/06/55/50/563065550.db2.gz PXOOBCXHHRLMFT-XUZZJYLKSA-N -1 3 445.519 2.955 1 30 IFEFHM CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)N[O-])cc1 ZINC000029038058 563071649 /nfs/dbraw/zinc/07/16/49/563071649.db2.gz IYGKJIOIZXNZOC-RBUKOAKNSA-N -1 3 436.512 2.848 1 30 IFEFHM O=C(N[O-])[C@H]1C[C@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000084687100 563175648 /nfs/dbraw/zinc/17/56/48/563175648.db2.gz UBEZABQQAQIAHU-SUMWQHHRSA-N -1 3 445.324 2.847 1 30 IFEFHM CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC[C@@H]1NC ZINC000095592620 563190543 /nfs/dbraw/zinc/19/05/43/563190543.db2.gz TUESVUYYDWEZPG-BDKXHVGHSA-N -1 3 434.443 2.503 1 30 IFEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)N[O-])cc1 ZINC000013440804 562986295 /nfs/dbraw/zinc/98/62/95/562986295.db2.gz PZDXVWHARMAVPZ-GFCCVEGCSA-N -1 3 443.319 2.543 1 30 IFEFHM C[C@H](C(=O)N[O-])N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O ZINC000013518186 562991168 /nfs/dbraw/zinc/99/11/68/562991168.db2.gz MGPQYGIRNDXSAA-LLVKDONJSA-N -1 3 445.419 2.808 1 30 IFEFHM C[C@H](C(=O)N[O-])N1CCNc2cc(-c3ccccc3C(F)(F)F)ccc2S1(=O)=O ZINC000013518183 562991183 /nfs/dbraw/zinc/99/11/83/562991183.db2.gz AWUFNEOCKCVYDD-LLVKDONJSA-N -1 3 429.420 2.683 1 30 IFEFHM COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CCN3CCCC3)C(=O)[O-])cc2)cc1 ZINC000013862464 563013004 /nfs/dbraw/zinc/01/30/04/563013004.db2.gz PTRUGAYWWQMKAT-QFIPXVFZSA-N -1 3 442.537 2.583 1 30 IFEFHM Cc1cc(COc2ccc(C[C@@H]3[C@H](C(=O)N[O-])CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570434 563059158 /nfs/dbraw/zinc/05/91/58/563059158.db2.gz BZIUKEPVFXHVPZ-IFMALSPDSA-N -1 3 440.521 2.973 1 30 IFEFHM CCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)N[O-])cc2CN1C(=O)OC(C)(C)C ZINC000045366007 563133059 /nfs/dbraw/zinc/13/30/59/563133059.db2.gz GNMONFNHPILIBC-SFHVURJKSA-N -1 3 435.521 2.539 1 30 IFEFHM COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c4c(cc(O)c3C([O-])=C12)OC(C)(C)C=C4 ZINC000045498687 563134721 /nfs/dbraw/zinc/13/47/21/563134721.db2.gz ZBTGBOZTIJWBIP-ICPLQIHGSA-N -1 3 426.421 2.549 1 30 IFEFHM O=C(N[O-])[C@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000084687099 563175661 /nfs/dbraw/zinc/17/56/61/563175661.db2.gz UBEZABQQAQIAHU-CXAGYDPISA-N -1 3 445.324 2.847 1 30 IFEFHM CN(C)c1ccc([C@]([O-])(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C(F)(F)F)cc1 ZINC000095607646 563194163 /nfs/dbraw/zinc/19/41/63/563194163.db2.gz YCKOOJDAQVTUDQ-HXUWFJFHSA-N -1 3 442.401 2.834 1 30 IFEFHM COc1ccc([P@@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000003817770 562938668 /nfs/dbraw/zinc/93/86/68/562938668.db2.gz YYRRVFYCIQQYHU-CQGGRAHPSA-N -1 3 426.356 2.728 1 30 IFEFHM COc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)N[O-])cc1 ZINC000013440816 562986304 /nfs/dbraw/zinc/98/63/04/562986304.db2.gz PXXHZUKUUBADFC-GFCCVEGCSA-N -1 3 443.319 2.543 1 30 IFEFHM O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)N[O-] ZINC000013475067 562988781 /nfs/dbraw/zinc/98/87/81/562988781.db2.gz MKDFASUORSAQOG-NRFANRHFSA-N -1 3 425.529 2.876 1 30 IFEFHM Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)N[O-])N(C)C)C3=O)cc2)c2ccccc2n1 ZINC000013490345 562990230 /nfs/dbraw/zinc/99/02/30/562990230.db2.gz LKSPKYMQSGHZEA-GGAORHGYSA-N -1 3 448.523 2.911 1 30 IFEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](COC(C)(C)C)C(=O)N[O-])cc1 ZINC000013764141 563005537 /nfs/dbraw/zinc/00/55/37/563005537.db2.gz MGKWVMCFDBSVCJ-LJQANCHMSA-N -1 3 436.530 2.575 1 30 IFEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1 ZINC000013776885 563005853 /nfs/dbraw/zinc/00/58/53/563005853.db2.gz AOPYXKATLYBNDC-IERDGZPVSA-N -1 3 442.560 2.812 1 30 IFEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@H]1CCCCN(CCCOc2ccccc2)C1=O ZINC000026176723 563029577 /nfs/dbraw/zinc/02/95/77/563029577.db2.gz AHULRDCJAMYXHU-QUCCMNQESA-N -1 3 433.549 2.511 1 30 IFEFHM C[C@H](NCCC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@H]4C)C1 ZINC000028703404 563061721 /nfs/dbraw/zinc/06/17/21/563061721.db2.gz DHFPPSZIVXLVAG-HZSPNIEDSA-N -1 3 428.464 2.510 1 30 IFEFHM CC(=O)N([O-])CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000029058962 563073577 /nfs/dbraw/zinc/07/35/77/563073577.db2.gz TVCNRGWFGAUOTR-UHFFFAOYSA-N -1 3 425.415 2.934 1 30 IFEFHM CC1(C)NC(=O)N(CC[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N([O-])C=O)C1=O ZINC000029339693 563078347 /nfs/dbraw/zinc/07/83/47/563078347.db2.gz VKALTFMIUSHHED-LJQANCHMSA-N -1 3 436.468 2.541 1 30 IFEFHM CCCCCC/C=C(\CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC ZINC000034801910 563087500 /nfs/dbraw/zinc/08/75/00/563087500.db2.gz QROXNPLBULDOSL-QGRTWZNFSA-N -1 3 428.533 2.734 1 30 IFEFHM CC(=O)c1ccc(S(=O)(=O)N[C@H](C2=CC(=O)c3c(O)ccc([O-])c3C2=O)C(C)C)cc1 ZINC000040919274 563112133 /nfs/dbraw/zinc/11/21/33/563112133.db2.gz QKYBSXHZTNRHEY-NRFANRHFSA-N -1 3 443.477 2.609 1 30 IFEFHM CC(=O)c1ccc(S(=O)(=O)N[C@H](C2=CC(=O)c3c([O-])ccc(O)c3C2=O)C(C)C)cc1 ZINC000040919274 563112134 /nfs/dbraw/zinc/11/21/34/563112134.db2.gz QKYBSXHZTNRHEY-NRFANRHFSA-N -1 3 443.477 2.609 1 30 IFEFHM CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@]1(C)N ZINC000045301090 563129182 /nfs/dbraw/zinc/12/91/82/563129182.db2.gz SINNZHDHJUMBKE-BABSMXRMSA-N -1 3 434.443 2.633 1 30 IFEFHM CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@]1(C)N ZINC000045301088 563129195 /nfs/dbraw/zinc/12/91/95/563129195.db2.gz SINNZHDHJUMBKE-QEMKNDADSA-N -1 3 434.443 2.633 1 30 IFEFHM CC(=O)c1ccc(N2CCN(C3=C(Cl)C(=O)c4c([O-])ccc(O)c4C3=O)CC2)cc1 ZINC000001637742 132246217 /nfs/dbraw/zinc/24/62/17/132246217.db2.gz IQNZOWUEOIMJSK-UHFFFAOYSA-N -1 3 426.856 2.952 1 30 IFEFHM CC(=O)c1ccc(N2CCN(C3=C(Cl)C(=O)c4c(O)ccc([O-])c4C3=O)CC2)cc1 ZINC000001637742 132246218 /nfs/dbraw/zinc/24/62/18/132246218.db2.gz IQNZOWUEOIMJSK-UHFFFAOYSA-N -1 3 426.856 2.952 1 30 IFEFHM CCOc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)N[O-])CC3)cc2C)c1 ZINC000001494172 562922412 /nfs/dbraw/zinc/92/24/12/562922412.db2.gz JYHCJUBSWRQINP-UHFFFAOYSA-N -1 3 430.526 2.985 1 30 IFEFHM O=C(CCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)N[O-] ZINC000013475069 562988811 /nfs/dbraw/zinc/98/88/11/562988811.db2.gz GQDFAIQHVHQOKG-JOCHJYFZSA-N -1 3 439.556 2.919 1 30 IFEFHM CC(C)C[C@@H]1CC(=O)N([C@@H](CC2CCCCC2)C(=O)NCCCCCC(=O)N[O-])C1=O ZINC000013818786 563009716 /nfs/dbraw/zinc/00/97/16/563009716.db2.gz CGYWUWNDNRKOID-MOPGFXCFSA-N -1 3 437.581 2.929 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000026379988 563031336 /nfs/dbraw/zinc/03/13/36/563031336.db2.gz DWXQUBSZXXPHRE-LLVKDONJSA-N -1 3 447.391 2.698 1 30 IFEFHM O=C(CCCCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1ccc2ncccc2c1)N[O-] ZINC000028898967 563068963 /nfs/dbraw/zinc/06/89/63/563068963.db2.gz ZMMZVMRJGIFSBY-FQEVSTJZSA-N -1 3 435.484 2.823 1 30 IFEFHM COCc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)N[O-])CC3)cc2C)c1 ZINC000028970129 563071175 /nfs/dbraw/zinc/07/11/75/563071175.db2.gz SKUFTRBSRXIMDB-UHFFFAOYSA-N -1 3 430.526 2.733 1 30 IFEFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCO[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028979381 563071619 /nfs/dbraw/zinc/07/16/19/563071619.db2.gz JEYWSEIQOOZERG-YADHBBJMSA-N -1 3 435.480 2.905 1 30 IFEFHM Cc1ccc(Oc2ccc(N(C[C@H](NCC(C)C)C(=O)N[O-])S(C)(=O)=O)cc2)cc1 ZINC000029039713 563071916 /nfs/dbraw/zinc/07/19/16/563071916.db2.gz NLCRRRBETNPQLX-FQEVSTJZSA-N -1 3 435.546 2.673 1 30 IFEFHM CCCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)N[O-])cc2CN1C(=O)OC(C)(C)C ZINC000045366485 563133053 /nfs/dbraw/zinc/13/30/53/563133053.db2.gz WDUYVYDMLQGDDV-IBGZPJMESA-N -1 3 449.548 2.929 1 30 IFEFHM COC(=O)c1cc2c([n-]1)C(=O)C=C1N(C(=O)c3cc4cc(C(=O)OC)ccc4[nH]3)C[C@H]3C[C@@]213 ZINC000049113492 563138596 /nfs/dbraw/zinc/13/85/96/563138596.db2.gz LMVOLPMCDMCTKT-YEBMWUKDSA-N -1 3 445.431 2.563 1 30 IFEFHM CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CC(=O)N[O-])CO[C@H](CO)[C@H]1O ZINC000058661188 563146122 /nfs/dbraw/zinc/14/61/22/563146122.db2.gz INAPDIIIYSWKOC-XHIHJMKYSA-N -1 3 431.570 2.863 1 30 in-vivo IFEFHM CCO/N=C1\C[C@H](NC)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000066066404 563157137 /nfs/dbraw/zinc/15/71/37/563157137.db2.gz REJKDMLGFDEVFK-PCUPTFNLSA-N -1 3 434.443 2.503 1 30 IFEFHM CC(=O)N([O-])CCCP(=O)(OCC(=O)OC(C)(C)C)OCC(=O)OC(C)(C)C ZINC000073164052 563169601 /nfs/dbraw/zinc/16/96/01/563169601.db2.gz LFGNVMVWEMVGPT-UHFFFAOYSA-N -1 3 425.415 2.524 1 30 IFEFHM Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[O-])cc1 ZINC000095560387 563182185 /nfs/dbraw/zinc/18/21/85/563182185.db2.gz GIFRIPDQEDWYST-QFIPXVFZSA-N -1 3 440.521 2.969 1 30 IFEFHM CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC[C@H]1NC ZINC000095592621 563190557 /nfs/dbraw/zinc/19/05/57/563190557.db2.gz TUESVUYYDWEZPG-DAWOQIAZSA-N -1 3 434.443 2.503 1 30 IFEFHM O=C(N[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000013797728 563007564 /nfs/dbraw/zinc/00/75/64/563007564.db2.gz KVMNMFKBWZIOKY-OAQYLSRUSA-N -1 3 436.489 2.539 1 30 IFEFHM O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N[O-] ZINC000013808281 563008713 /nfs/dbraw/zinc/00/87/13/563008713.db2.gz MZISFPSOTJFTTJ-UHFFFAOYSA-N -1 3 434.257 2.598 1 30 IFEFHM O=C(N[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(-c2ccccn2)s1 ZINC000027519500 563042662 /nfs/dbraw/zinc/04/26/62/563042662.db2.gz OGWVESDVKZYNCK-GOSISDBHSA-N -1 3 429.523 2.572 1 30 IFEFHM Cc1ccc(Oc2ccc(N(C[C@H](NC3CCCC3)C(=O)N[O-])S(C)(=O)=O)cc2)cc1 ZINC000029039715 563071938 /nfs/dbraw/zinc/07/19/38/563071938.db2.gz AIVGSEYFSRMFJB-NRFANRHFSA-N -1 3 447.557 2.960 1 30 IFEFHM O=C(/C=C\c1ccccc1)N[C@@H](CSCCCC(=O)N[O-])C(=O)NCc1ccccc1 ZINC000038153308 563096726 /nfs/dbraw/zinc/09/67/26/563096726.db2.gz WMXNLSSRAIKLIZ-ODLZTCLXSA-N -1 3 441.553 2.520 1 30 IFEFHM COc1ccc([P@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000011687976 562979113 /nfs/dbraw/zinc/97/91/13/562979113.db2.gz YYRRVFYCIQQYHU-JWRCQZCYSA-N -1 3 426.356 2.728 1 30 IFEFHM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CCN3CCCC3)C(=O)[O-])cc2)cc1 ZINC000013862465 563013001 /nfs/dbraw/zinc/01/30/01/563013001.db2.gz PTRUGAYWWQMKAT-JOCHJYFZSA-N -1 3 442.537 2.583 1 30 IFEFHM CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@H](C)C(=O)N[O-] ZINC000014299654 563014420 /nfs/dbraw/zinc/01/44/20/563014420.db2.gz TZBWHAVQMPRLJF-OTWHNJEPSA-N -1 3 427.586 2.638 1 30 IFEFHM O=C(N[O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000027520699 563042674 /nfs/dbraw/zinc/04/26/74/563042674.db2.gz HXTKAAOSFRMCEF-NRFANRHFSA-N -1 3 448.504 2.851 1 30 IFEFHM Cc1cc(COc2ccc(N3[C@@H](C(=O)N[O-])CCCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570888 563059231 /nfs/dbraw/zinc/05/92/31/563059231.db2.gz XVLVIDNHSWHJBN-OAQYLSRUSA-N -1 3 441.509 2.926 1 30 IFEFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3COCC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028979385 563071610 /nfs/dbraw/zinc/07/16/10/563071610.db2.gz JGFDLAQFMZZGPG-RBBKRZOGSA-N -1 3 435.480 2.763 1 30 IFEFHM CC1(C)NC(=O)N(CC[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N([O-])C=O)C1=O ZINC000029339690 563078323 /nfs/dbraw/zinc/07/83/23/563078323.db2.gz VKALTFMIUSHHED-IBGZPJMESA-N -1 3 436.468 2.541 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000036177243 563091545 /nfs/dbraw/zinc/09/15/45/563091545.db2.gz WXDIYCAJONWGGG-SNVBAGLBSA-N -1 3 437.390 2.814 1 30 IFEFHM CN(CCO)c1ccc(-c2csc(NC(=O)CCCCCCC(=O)N[O-])n2)cc1N ZINC000066260209 563160673 /nfs/dbraw/zinc/16/06/73/563160673.db2.gz ZEWWAMKZGPYNMI-UHFFFAOYSA-N -1 3 435.550 2.605 1 30 IFEFHM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCC(=O)N[O-])cc1)C(=O)Nc1ccccc1 ZINC000072142775 563164918 /nfs/dbraw/zinc/16/49/18/563164918.db2.gz QGUVBIVCDWNFOP-SFHVURJKSA-N -1 3 429.473 2.645 1 30 IFEFHM CN(C)c1ccc([C@@]([O-])(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C(F)(F)F)cc1 ZINC000095607645 563194119 /nfs/dbraw/zinc/19/41/19/563194119.db2.gz YCKOOJDAQVTUDQ-FQEVSTJZSA-N -1 3 442.401 2.834 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000013840111 563012294 /nfs/dbraw/zinc/01/22/94/563012294.db2.gz MVKXNUAZLQCMIS-AWEZNQCLSA-N -1 3 429.454 2.833 1 30 IFEFHM CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1 ZINC000026180622 563029620 /nfs/dbraw/zinc/02/96/20/563029620.db2.gz VCJOCQOXJUMEBE-HBMCJLEFSA-N -1 3 447.576 2.587 1 30 IFEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000026668983 563035306 /nfs/dbraw/zinc/03/53/06/563035306.db2.gz RZIOSGXPNNBJBD-RTWAWAEBSA-N -1 3 425.529 2.588 1 30 IFEFHM O=C(N[O-])[C@H](CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026750780 563036591 /nfs/dbraw/zinc/03/65/91/563036591.db2.gz XYVVUCAHUUIYFV-LJQANCHMSA-N -1 3 445.475 2.948 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000027556322 563043753 /nfs/dbraw/zinc/04/37/53/563043753.db2.gz MVKXNUAZLQCMIS-CQSZACIVSA-N -1 3 429.454 2.833 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000027556478 563043816 /nfs/dbraw/zinc/04/38/16/563043816.db2.gz XFMKZLKYMAYVAS-SNVBAGLBSA-N -1 3 448.284 2.986 1 30 IFEFHM Cc1cc(COc2ccc(C[C@@H]3[C@@H](C(=O)N[O-])CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570432 563059139 /nfs/dbraw/zinc/05/91/39/563059139.db2.gz BZIUKEPVFXHVPZ-RBBKRZOGSA-N -1 3 440.521 2.973 1 30 IFEFHM Cc1cc(COc2ccc(N3[C@H](C(=O)N[O-])CCCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570889 563059241 /nfs/dbraw/zinc/05/92/41/563059241.db2.gz XVLVIDNHSWHJBN-NRFANRHFSA-N -1 3 441.509 2.926 1 30 IFEFHM COC(=O)c1cc2c([n-]1)C(=O)C=C1N(C(=O)c3cc4cc(NC(C)=O)ccc4[nH]3)C[C@H]3C[C@@]213 ZINC000049785709 563139759 /nfs/dbraw/zinc/13/97/59/563139759.db2.gz RVYZUKSKKVIKRS-YEBMWUKDSA-N -1 3 444.447 2.735 1 30 IFEFHM O=C1[C@H](NS(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CC=CCN1[O-] ZINC000073166898 563169664 /nfs/dbraw/zinc/16/96/64/563169664.db2.gz OXHLNRMJXSJQIA-JOCHJYFZSA-N -1 3 441.553 2.895 1 30 IFEFHM Cc1nc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC2CCCC2)CC(=O)N[O-])sc1C ZINC000003817699 562938715 /nfs/dbraw/zinc/93/87/15/562938715.db2.gz HGXUPTIMVLDLHL-INIZCTEOSA-N -1 3 437.566 2.671 1 30 IFEFHM CCOCCOc1ccc([P@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013438454 562986081 /nfs/dbraw/zinc/98/60/81/562986081.db2.gz SQYRXZTYDRVAMZ-UKPGIYTDSA-N -1 3 448.456 2.889 1 30 IFEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1 ZINC000013776926 563005982 /nfs/dbraw/zinc/00/59/82/563005982.db2.gz NGIYDDHHYYPZFT-UTKZUKDTSA-N -1 3 442.560 2.766 1 30 IFEFHM CN(C)c1cccc2c1cccc2S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000013797716 563007554 /nfs/dbraw/zinc/00/75/54/563007554.db2.gz RNMKXQYTQJNJRJ-HXUWFJFHSA-N -1 3 425.510 2.527 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000013863167 563013296 /nfs/dbraw/zinc/01/32/96/563013296.db2.gz DWXQUBSZXXPHRE-NSHDSACASA-N -1 3 447.391 2.698 1 30 IFEFHM Cc1cc(C)cc(C(=O)N[C@@H](CSCCCC(=O)N[O-])C(=O)NCc2ccccc2)c1 ZINC000026752565 563036616 /nfs/dbraw/zinc/03/66/16/563036616.db2.gz ONMXMDMIWIQYTN-FQEVSTJZSA-N -1 3 443.569 2.737 1 30 IFEFHM CN1C(=O)N(CC[C@H](COc2ccc(-c3ccccc3)cc2)C(=O)N[O-])C(=O)C1(C)C ZINC000026818037 563036846 /nfs/dbraw/zinc/03/68/46/563036846.db2.gz YUYXLIRWRFFNDS-GOSISDBHSA-N -1 3 425.485 2.917 1 30 IFEFHM O=C(N[O-])C1(NS(=O)(=O)c2ccc(Oc3cccc4ccccc43)cc2)CCOCC1 ZINC000027087040 563039265 /nfs/dbraw/zinc/03/92/65/563039265.db2.gz ONGCECNMBMSPOG-UHFFFAOYSA-N -1 3 442.493 2.965 1 30 IFEFHM CN(C)c1cccc2c1cccc2S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N[O-] ZINC000027519011 563042592 /nfs/dbraw/zinc/04/25/92/563042592.db2.gz RNMKXQYTQJNJRJ-FQEVSTJZSA-N -1 3 425.510 2.527 1 30 IFEFHM CC1(C)CC(=O)N(C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N([O-])C=O)C(=O)C1 ZINC000029338782 563078328 /nfs/dbraw/zinc/07/83/28/563078328.db2.gz RLIATYHSAHYWGM-FQEVSTJZSA-N -1 3 435.480 2.995 1 30 IFEFHM CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@@H](C)C(=O)N[O-] ZINC000034801754 563087492 /nfs/dbraw/zinc/08/74/92/563087492.db2.gz TZBWHAVQMPRLJF-QRVBRYPASA-N -1 3 427.586 2.638 1 30 IFEFHM CN(C)c1ccc(C(=O)N[C@H](CCCCCC(=O)N[O-])C(=O)NCc2ccccc2)cc1 ZINC000035079630 563089249 /nfs/dbraw/zinc/08/92/49/563089249.db2.gz QQZGICVGLPMNFI-OAQYLSRUSA-N -1 3 440.544 2.623 1 30 IFEFHM CCOC(=O)O[C@@H](C)OP(=O)(CCCN([O-])C(C)=O)O[C@H](C)OC(=O)OCC ZINC000036410129 563095141 /nfs/dbraw/zinc/09/51/41/563095141.db2.gz LSNFNCHCGMFVLR-CHWSQXEVSA-N -1 3 429.359 2.879 1 30 IFEFHM O=C(/C=C/c1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[O-] ZINC000040980327 563115534 /nfs/dbraw/zinc/11/55/34/563115534.db2.gz JKZWSHFLGLXDEO-JWHUVLAVSA-N -1 3 425.485 2.787 1 30 IFEFHM COC(=O)c1cc2c([n-]1)C(=O)C=C1N(C(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)C[C@H]3C[C@@]213 ZINC000049113127 563138508 /nfs/dbraw/zinc/13/85/08/563138508.db2.gz NJJYQRVLRFJPMA-RKFFSXRUSA-N -1 3 432.392 2.685 1 30 IFEFHM COC(=O)c1cc2c([n-]1)C(=O)C=C1N(C(=O)c3cc4cc(C(C)=O)ccc4[nH]3)C[C@H]3C[C@@]213 ZINC000049113339 563138591 /nfs/dbraw/zinc/13/85/91/563138591.db2.gz MUYIBWTXDIRXBN-JBEBIEQOSA-N -1 3 429.432 2.979 1 30 IFEFHM COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)N[O-])CC1CCCC1 ZINC000058534387 563143981 /nfs/dbraw/zinc/14/39/81/563143981.db2.gz XKIGNDQMTRNUFZ-SFHVURJKSA-N -1 3 434.537 2.756 1 30 IFEFHM CCOCCOc1ccc([P@](=O)(OCC)N2Cc3ccccc3C[C@H]2C(=O)N[O-])cc1 ZINC000058640466 563145911 /nfs/dbraw/zinc/14/59/11/563145911.db2.gz SQYRXZTYDRVAMZ-BGOLNKOXSA-N -1 3 448.456 2.889 1 30 IFEFHM COc1ccc(S(=O)(=O)N(CC(=O)N[O-])C(c2ccccc2)c2ccccc2)cc1 ZINC000095561330 563182444 /nfs/dbraw/zinc/18/24/44/563182444.db2.gz RWLJPAROFHRKJN-UHFFFAOYSA-N -1 3 426.494 2.981 1 30 IFEFHM CS(=O)(=O)[N-]c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1 ZINC000095562370 563182659 /nfs/dbraw/zinc/18/26/59/563182659.db2.gz LEJPURARQARCKD-IBGZPJMESA-N -1 3 442.545 2.714 1 30 IFEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ncco1 ZINC000011688040 562979208 /nfs/dbraw/zinc/97/92/08/562979208.db2.gz BZTWELLPCHJZLB-OTWHNJEPSA-N -1 3 427.501 2.945 1 30 IFEFHM CC(C)C[C@H](C(=O)N[O-])N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O ZINC000013518153 562991177 /nfs/dbraw/zinc/99/11/77/562991177.db2.gz JRXNWTIRACLYGX-LJQANCHMSA-N -1 3 433.530 2.602 1 30 IFEFHM Cc1cc(COc2ccc(NC(=O)[C@H]3NCCC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587730 562995799 /nfs/dbraw/zinc/99/57/99/562995799.db2.gz JNLVNYQWIZOKGL-UNMCSNQZSA-N -1 3 434.496 2.934 1 30 IFEFHM CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)N[O-] ZINC000013801780 563007893 /nfs/dbraw/zinc/00/78/93/563007893.db2.gz GAQJSKIBXSLAJK-KRWDZBQOSA-N -1 3 437.543 2.654 1 30 IFEFHM O=C(N[O-])[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000013835744 563012214 /nfs/dbraw/zinc/01/22/14/563012214.db2.gz KJBQTISDZZFFDE-LAUBAEHRSA-N -1 3 445.541 2.602 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1 ZINC000013863175 563013322 /nfs/dbraw/zinc/01/33/22/563013322.db2.gz UUFRWVLIBJGMOX-AWEZNQCLSA-N -1 3 429.454 2.833 1 30 IFEFHM C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(C#N)cc2)CS1 ZINC000013864146 563013565 /nfs/dbraw/zinc/01/35/65/563013565.db2.gz IIABJCHWKFZJBK-CYBMUJFWSA-N -1 3 427.511 2.689 1 30 IFEFHM C=CCC(CC=C)(C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000029236838 563077007 /nfs/dbraw/zinc/07/70/07/563077007.db2.gz DFGIMYUXEBBKPA-PMACEKPBSA-N -1 3 429.561 2.766 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000036177263 563091553 /nfs/dbraw/zinc/09/15/53/563091553.db2.gz VSZYSMUDXDGEGR-JTQLQIEISA-N -1 3 437.390 2.814 1 30 IFEFHM O=C(N[O-])[C@@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000066166409 563159746 /nfs/dbraw/zinc/15/97/46/563159746.db2.gz WCAWLFZGKDGOEI-ZBFHGGJFSA-N -1 3 431.297 2.709 1 30 in-vitro IFEFHM CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)N[O-] ZINC000013680277 563000888 /nfs/dbraw/zinc/00/08/88/563000888.db2.gz VHCRBJFCQRNNFG-INIZCTEOSA-N -1 3 427.320 2.924 1 30 IFEFHM CCCc1ccc(OCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1 ZINC000013741992 563003301 /nfs/dbraw/zinc/00/33/01/563003301.db2.gz BOCBQLXXKQDYBE-WIYYLYMNSA-N -1 3 449.592 2.977 1 30 IFEFHM CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(Cl)c1)CC(=O)N[O-])C(C)(C)C ZINC000013741999 563003428 /nfs/dbraw/zinc/00/34/28/563003428.db2.gz KVGBDBGJVRTGTB-RDTXWAMCSA-N -1 3 441.956 2.678 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc21 ZINC000013840109 563012329 /nfs/dbraw/zinc/01/23/29/563012329.db2.gz CBYBYXMTWANDTJ-AWEZNQCLSA-N -1 3 429.454 2.833 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000013840097 563012340 /nfs/dbraw/zinc/01/23/40/563012340.db2.gz XFMKZLKYMAYVAS-JTQLQIEISA-N -1 3 448.284 2.986 1 30 IFEFHM CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C ZINC000026292874 563030886 /nfs/dbraw/zinc/03/08/86/563030886.db2.gz VZUMDYFAZYINJW-NHCUHLMSSA-N -1 3 425.529 2.685 1 30 IFEFHM COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)N[O-])C(C)C)cc3)o2)cc1 ZINC000034801789 563087505 /nfs/dbraw/zinc/08/75/05/563087505.db2.gz ZVSMTZWKNHRQHX-LJQANCHMSA-N -1 3 445.497 2.826 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000036177268 563091537 /nfs/dbraw/zinc/09/15/37/563091537.db2.gz VSZYSMUDXDGEGR-SNVBAGLBSA-N -1 3 437.390 2.814 1 30 IFEFHM CCO[P@](=O)(c1ccc(OC)cc1)N1C[C@H]2Nc3ccccc3[C@@H]2C[C@@H]1C(=O)N[O-] ZINC000040538356 563104488 /nfs/dbraw/zinc/10/44/88/563104488.db2.gz AVBJISHPTVGUMF-DOPMHYLSSA-N -1 3 431.429 2.708 1 30 IFEFHM C[C@@H](O)[C@H](C(=O)N[O-])N1Cc2cc(C#Cc3ccc(-c4ccccc4)cc3)ccc2C1=O ZINC000066066211 563156979 /nfs/dbraw/zinc/15/69/79/563156979.db2.gz SCYFEMLPLHOLBE-MZNJEOGPSA-N -1 3 426.472 2.964 1 30 IFEFHM COc1ccccc1NC(=O)N[C@@H](C(=O)N(CC(=O)N[O-])CC1CCCC1)C(C)(C)C ZINC000066101614 563158365 /nfs/dbraw/zinc/15/83/65/563158365.db2.gz SGGVRJBZDBEGBH-IBGZPJMESA-N -1 3 434.537 2.756 1 30 IFEFHM Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@H](C(=O)N[O-])C2 ZINC000001489013 562922303 /nfs/dbraw/zinc/92/23/03/562922303.db2.gz BYJSIHNQXBCYBX-NRFANRHFSA-N -1 3 441.484 2.696 1 30 IFEFHM O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)N[O-] ZINC000013475068 562988827 /nfs/dbraw/zinc/98/88/27/562988827.db2.gz GQDFAIQHVHQOKG-QFIPXVFZSA-N -1 3 439.556 2.919 1 30 IFEFHM Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)N[O-] ZINC000013801761 563007878 /nfs/dbraw/zinc/00/78/78/563007878.db2.gz YTCCTPYUECNUFO-ZDUSSCGKSA-N -1 3 437.381 2.538 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2ccccc21 ZINC000026377791 563031230 /nfs/dbraw/zinc/03/12/30/563031230.db2.gz UOZZLWSDRARHOW-CQSZACIVSA-N -1 3 429.454 2.833 1 30 IFEFHM CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[n-]n2)[C@@]1(O)COC(=O)c1ccccc1 ZINC000026834811 563037374 /nfs/dbraw/zinc/03/73/74/563037374.db2.gz HKORSWPQMKWITQ-QPPBQGQZSA-N -1 3 447.447 2.521 1 30 IFEFHM CN(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028821965 563065573 /nfs/dbraw/zinc/06/55/73/563065573.db2.gz NNFVDZPMKBJSBI-RBBKRZOGSA-N -1 3 448.523 2.532 1 30 IFEFHM O=C(CCCCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc2cccnc21)N[O-] ZINC000028898936 563068954 /nfs/dbraw/zinc/06/89/54/563068954.db2.gz KRTCYVKYLLHIIK-IBGZPJMESA-N -1 3 435.484 2.823 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000036177239 563091621 /nfs/dbraw/zinc/09/16/21/563091621.db2.gz WXDIYCAJONWGGG-JTQLQIEISA-N -1 3 437.390 2.814 1 30 IFEFHM CCCCCCCCSC[S@](=O)C[C@H](C)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O ZINC000043226692 563119725 /nfs/dbraw/zinc/11/97/25/563119725.db2.gz JCIKHRDKLSEILJ-JWNQJYPISA-N -1 3 443.635 2.689 1 30 IFEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CCOCC1 ZINC000049046706 563136661 /nfs/dbraw/zinc/13/66/61/563136661.db2.gz BADHAWRYSSJDAG-UHFFFAOYSA-N -1 3 444.553 2.899 1 30 IFEFHM O=C(N[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000013797777 563007594 /nfs/dbraw/zinc/00/75/94/563007594.db2.gz HXTKAAOSFRMCEF-OAQYLSRUSA-N -1 3 448.504 2.851 1 30 IFEFHM CC(C)C[C@@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000026669384 563035317 /nfs/dbraw/zinc/03/53/17/563035317.db2.gz RZIOSGXPNNBJBD-SFTDATJTSA-N -1 3 425.529 2.588 1 30 IFEFHM CN1C(=O)N(CC[C@@H](COc2ccc(-c3ccccc3)cc2)C(=O)N[O-])C(=O)C1(C)C ZINC000026818034 563036834 /nfs/dbraw/zinc/03/68/34/563036834.db2.gz YUYXLIRWRFFNDS-SFHVURJKSA-N -1 3 425.485 2.917 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc21 ZINC000027557082 563043799 /nfs/dbraw/zinc/04/37/99/563043799.db2.gz CBYBYXMTWANDTJ-CQSZACIVSA-N -1 3 429.454 2.833 1 30 IFEFHM Cc1cc(COc2ccc(N3[C@@H](C(=O)N[O-])CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570886 563059178 /nfs/dbraw/zinc/05/91/78/563059178.db2.gz CNJHNAILYAGVJU-HXUWFJFHSA-N -1 3 427.482 2.536 1 30 IFEFHM CC1(C)CC(=O)N(C[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N([O-])C=O)C(=O)C1 ZINC000029338787 563078354 /nfs/dbraw/zinc/07/83/54/563078354.db2.gz RLIATYHSAHYWGM-HXUWFJFHSA-N -1 3 435.480 2.995 1 30 IFEFHM CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1OC)C(=O)N(CC(=O)N[O-])CC1CCCC1 ZINC000058538277 563144054 /nfs/dbraw/zinc/14/40/54/563144054.db2.gz GVNQOCXHRUBKCP-QRWLVFNGSA-N -1 3 434.537 2.756 1 30 IFEFHM CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)N[O-] ZINC000013801778 563007898 /nfs/dbraw/zinc/00/78/98/563007898.db2.gz TUSYEXLVYIINDP-HNNXBMFYSA-N -1 3 427.573 2.590 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2ccccc21 ZINC000013863174 563013289 /nfs/dbraw/zinc/01/32/89/563013289.db2.gz UOZZLWSDRARHOW-AWEZNQCLSA-N -1 3 429.454 2.833 1 30 IFEFHM O=C(N[O-])C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCSCC1 ZINC000026994471 563038853 /nfs/dbraw/zinc/03/88/53/563038853.db2.gz JSYMSOFUKLCCMS-UHFFFAOYSA-N -1 3 426.491 2.668 1 30 IFEFHM O=C(N[O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(-c2ccccn2)s1 ZINC000027519498 563042698 /nfs/dbraw/zinc/04/26/98/563042698.db2.gz OGWVESDVKZYNCK-SFHVURJKSA-N -1 3 429.523 2.572 1 30 IFEFHM O=C(NCC1(C(=O)N[O-])CCOCC1)c1ccc(OCc2ccnc3ccccc23)cc1 ZINC000036351988 563093463 /nfs/dbraw/zinc/09/34/63/563093463.db2.gz GVQWIKRRQMZNKU-UHFFFAOYSA-N -1 3 435.480 2.846 1 30 IFEFHM CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccccc1 ZINC000045338398 563131757 /nfs/dbraw/zinc/13/17/57/563131757.db2.gz LEDNYRRCZWUKLX-IBGZPJMESA-N -1 3 441.484 2.871 1 30 IFEFHM CN([O-])C(=O)c1cc2c(CCCN3CCOCC3)cn(Cc3ccc(F)cc3)c2cn1 ZINC000064549636 563155750 /nfs/dbraw/zinc/15/57/50/563155750.db2.gz XLPCZIBBSFMJSC-UHFFFAOYSA-N -1 3 426.492 2.950 1 30 IFEFHM C[C@@H](O)[C@H](C(=O)N[O-])N1Cc2cc(C#Cc3cccc(-c4ccccc4)c3)ccc2C1=O ZINC000066066566 563157219 /nfs/dbraw/zinc/15/72/19/563157219.db2.gz APCRICKLDKEDMG-MZNJEOGPSA-N -1 3 426.472 2.964 1 30 IFEFHM Cc1cc(COc2ccc(CN3[C@H](C(=O)N[O-])CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000003817886 562938678 /nfs/dbraw/zinc/93/86/78/562938678.db2.gz JHHLVVDASBMHIL-NRFANRHFSA-N -1 3 441.509 2.532 1 30 IFEFHM Cc1cc(COc2ccc(N3CC[C@](N)([C@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000013490352 562990169 /nfs/dbraw/zinc/99/01/69/562990169.db2.gz OUOMLZAHOSXYHR-GYCJOSAFSA-N -1 3 434.496 2.698 1 30 IFEFHM COc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)N[O-])C3=O)cc2)cc(OC)c1 ZINC000013491933 562990567 /nfs/dbraw/zinc/99/05/67/562990567.db2.gz FLJLPPYUZKFFLM-CMJOXMDJSA-N -1 3 428.485 2.667 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000013840095 563012324 /nfs/dbraw/zinc/01/23/24/563012324.db2.gz FWTVBZGJHOZSQP-NSHDSACASA-N -1 3 447.391 2.698 1 30 IFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000013863168 563013285 /nfs/dbraw/zinc/01/32/85/563013285.db2.gz PAFIFZIJXYXCKX-JTQLQIEISA-N -1 3 448.284 2.986 1 30 IFEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@H](Cc1ccncc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000026295630 563030969 /nfs/dbraw/zinc/03/09/69/563030969.db2.gz DRZSKJBSLSLPQN-IOMROCGXSA-N -1 3 440.544 2.544 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000026382808 563031428 /nfs/dbraw/zinc/03/14/28/563031428.db2.gz PAFIFZIJXYXCKX-SNVBAGLBSA-N -1 3 448.284 2.986 1 30 IFEFHM CCCCCC[C@H]1C(=O)N[C@H](C(=O)OC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-] ZINC000026637919 563034260 /nfs/dbraw/zinc/03/42/60/563034260.db2.gz WEJSQIIPAWVUTM-AABGKKOBSA-N -1 3 434.533 2.768 1 30 IFEFHM O=C(/C=C/c1ccccc1)N[C@@H](CSCCCC(=O)N[O-])C(=O)NCc1ccccc1 ZINC000026815692 563036757 /nfs/dbraw/zinc/03/67/57/563036757.db2.gz WMXNLSSRAIKLIZ-AIGDTVQASA-N -1 3 441.553 2.520 1 30 IFEFHM CCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000028571526 563059276 /nfs/dbraw/zinc/05/92/76/563059276.db2.gz ZMAYDSCNOCAOHA-SFHVURJKSA-N -1 3 440.587 2.649 1 30 IFEFHM Cc1ccc(S(=O)(=O)[N-]c2ccc(CN3CCC=C(CCC(=O)NO)C3=O)cc2)cc1 ZINC000028955351 563070166 /nfs/dbraw/zinc/07/01/66/563070166.db2.gz YKAMAXPMUZNLTJ-UHFFFAOYSA-N -1 3 443.525 2.740 1 30 IFEFHM COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCCC(=O)N[O-] ZINC000029123805 563074056 /nfs/dbraw/zinc/07/40/56/563074056.db2.gz LPSYBPXEZGCRHK-INIZCTEOSA-N -1 3 443.338 2.886 1 30 IFEFHM CC(C)c1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)N[O-])cc1 ZINC000029127201 563074866 /nfs/dbraw/zinc/07/48/66/563074866.db2.gz MMRITKOLOPLQTB-RBUKOAKNSA-N -1 3 436.512 2.689 1 30 IFEFHM Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)N[O-])S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000029127888 563075002 /nfs/dbraw/zinc/07/50/02/563075002.db2.gz PDLSPVLGWRRTFM-NRFANRHFSA-N -1 3 442.493 2.849 1 30 IFEFHM CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)NCc2ccccc2)cc1 ZINC000038335274 563097520 /nfs/dbraw/zinc/09/75/20/563097520.db2.gz QQZGICVGLPMNFI-NRFANRHFSA-N -1 3 440.544 2.623 1 30 IFEFHM CNc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)N[O-])cc2F)c2ccccc2n1 ZINC000040893889 563110255 /nfs/dbraw/zinc/11/02/55/563110255.db2.gz QMSQXOQMJJNFQO-MWTRTKDXSA-N -1 3 438.459 2.534 1 30 IFEFHM O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCc1ccccc1)N[O-] ZINC000049051204 563136969 /nfs/dbraw/zinc/13/69/69/563136969.db2.gz RKRHQUPEWJEDMI-UHFFFAOYSA-N -1 3 437.500 2.784 1 30 IFEFHM CCO/N=C1\C[C@@H](NC)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000066066405 563157095 /nfs/dbraw/zinc/15/70/95/563157095.db2.gz REJKDMLGFDEVFK-AZFWPXOISA-N -1 3 434.443 2.503 1 30 IFEFHM NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc([O-])cc3)CC2)c(C(F)(F)F)c1 ZINC000095556312 563181573 /nfs/dbraw/zinc/18/15/73/563181573.db2.gz VJPXKQFVZCUMDB-UHFFFAOYSA-N -1 3 434.418 2.844 1 30 IFEFHM Cc1cc(COc2ccc(CN3[C@@H](C(=O)N[O-])CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000000594557 562918449 /nfs/dbraw/zinc/91/84/49/562918449.db2.gz JHHLVVDASBMHIL-OAQYLSRUSA-N -1 3 441.509 2.532 1 30 IFEFHM COC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C)cc1 ZINC000003812153 562938410 /nfs/dbraw/zinc/93/84/10/562938410.db2.gz CEEASCNCHQSPKF-AEFFLSMTSA-N -1 3 435.521 2.500 1 30 in-vivo IFEFHM C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1 ZINC000013864134 563013522 /nfs/dbraw/zinc/01/35/22/563013522.db2.gz UVGAWIJNBYCHSP-LBPRGKRZSA-N -1 3 447.498 2.725 1 30 IFEFHM O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1)N[O-] ZINC000026672197 563035379 /nfs/dbraw/zinc/03/53/79/563035379.db2.gz OWWMDXXNXLRIMR-GOTSBHOMSA-N -1 3 445.519 2.710 1 30 IFEFHM O=C(N[O-])[C@@H](CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026750775 563036640 /nfs/dbraw/zinc/03/66/40/563036640.db2.gz XYVVUCAHUUIYFV-IBGZPJMESA-N -1 3 445.475 2.948 1 30 IFEFHM O=C(N[O-])C1(NS(=O)(=O)c2ccc(Oc3ccc4ccccc4c3)cc2)CCOCC1 ZINC000027076472 563039001 /nfs/dbraw/zinc/03/90/01/563039001.db2.gz QVDLODFAOYNBNI-UHFFFAOYSA-N -1 3 442.493 2.965 1 30 IFEFHM CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)N[O-] ZINC000028014429 563049887 /nfs/dbraw/zinc/04/98/87/563049887.db2.gz OHBFRMUALPHZIT-PRAQEBQASA-N -1 3 429.413 2.964 1 30 IFEFHM CCO[P@](=O)(c1ccc(OC)cc1)N1C[C@@H]2Nc3ccccc3[C@@H]2C[C@@H]1C(=O)N[O-] ZINC000028472434 563055584 /nfs/dbraw/zinc/05/55/84/563055584.db2.gz AVBJISHPTVGUMF-UDMRFTGWSA-N -1 3 431.429 2.708 1 30 IFEFHM Cc1cc(COc2ccc(C[C@H]3[C@H](C(=O)N[O-])CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570435 563059134 /nfs/dbraw/zinc/05/91/34/563059134.db2.gz BZIUKEPVFXHVPZ-IRLDBZIGSA-N -1 3 440.521 2.973 1 30 IFEFHM C[C@H](NCCC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C1 ZINC000028703406 563061653 /nfs/dbraw/zinc/06/16/53/563061653.db2.gz DHFPPSZIVXLVAG-MELADBBJSA-N -1 3 428.464 2.510 1 30 IFEFHM CC(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)N[O-])cc1 ZINC000029127108 563074811 /nfs/dbraw/zinc/07/48/11/563074811.db2.gz FLPIBFXJTDQPCO-VQTJNVASSA-N -1 3 436.512 2.689 1 30 IFEFHM CCCCCCCCSC[S@@](=O)C[C@H](C)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O ZINC000043226689 563119773 /nfs/dbraw/zinc/11/97/73/563119773.db2.gz JCIKHRDKLSEILJ-DTWFEPPLSA-N -1 3 443.635 2.689 1 30 IFEFHM O=C(CCCCCCC(=O)Nc1ccc(C(=O)NC(=O)c2ccccc2[O-])cc1)NO ZINC000084711723 563177566 /nfs/dbraw/zinc/17/75/66/563177566.db2.gz LZNRCFGKYWYFOB-UHFFFAOYSA-N -1 3 427.457 2.747 1 30 IFEFHM CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@H]2C(=O)N[O-])cc1 ZINC000299808679 581096016 /nfs/dbraw/zinc/09/60/16/581096016.db2.gz SQYRXZTYDRVAMZ-JCOAXYOVSA-N -1 3 448.456 2.889 1 30 IFEFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(=O)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000003817630 562938754 /nfs/dbraw/zinc/93/87/54/562938754.db2.gz QZMMDSUYRAUHCK-RBBKRZOGSA-N -1 3 433.464 2.705 1 30 IFEFHM Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)N[O-])C2 ZINC000003821650 562938928 /nfs/dbraw/zinc/93/89/28/562938928.db2.gz BYJSIHNQXBCYBX-OAQYLSRUSA-N -1 3 441.484 2.696 1 30 IFEFHM CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013438450 562986073 /nfs/dbraw/zinc/98/60/73/562986073.db2.gz SQYRXZTYDRVAMZ-ROTAYESASA-N -1 3 448.456 2.889 1 30 IFEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)[C@H](C)C(=O)N[O-])cc1 ZINC000013440800 562986179 /nfs/dbraw/zinc/98/61/79/562986179.db2.gz IZXUFYXXOLYFCX-GFCCVEGCSA-N -1 3 432.420 2.799 1 30 IFEFHM Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)[C@@H](C(=O)N[O-])C2 ZINC000013472386 562988013 /nfs/dbraw/zinc/98/80/13/562988013.db2.gz FOFYYRYASCXCTI-OAQYLSRUSA-N -1 3 439.493 2.682 1 30 IFEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000027557446 563043842 /nfs/dbraw/zinc/04/38/42/563043842.db2.gz FWTVBZGJHOZSQP-LLVKDONJSA-N -1 3 447.391 2.698 1 30 IFEFHM CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)N[O-] ZINC000028014430 563049873 /nfs/dbraw/zinc/04/98/73/563049873.db2.gz OHBFRMUALPHZIT-KEEVHDRGSA-N -1 3 429.413 2.964 1 30 IFEFHM Cc1cc(COc2ccc(C[C@H]3[C@@H](C(=O)N[O-])CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570433 563059123 /nfs/dbraw/zinc/05/91/23/563059123.db2.gz BZIUKEPVFXHVPZ-UNMCSNQZSA-N -1 3 440.521 2.973 1 30 IFEFHM COc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000028703384 563061669 /nfs/dbraw/zinc/06/16/69/563061669.db2.gz QIOWXXXKNBGPEJ-UONOGXRCSA-N -1 3 442.491 2.900 1 30 IFEFHM COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)N[O-])CC1CCCC1)C(C)(C)C ZINC000034047317 563085371 /nfs/dbraw/zinc/08/53/71/563085371.db2.gz SGGVRJBZDBEGBH-LJQANCHMSA-N -1 3 434.537 2.756 1 30 in-vitro IFEFHM COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](C(=O)N[O-])C(C)C)cc3)o2)cc1 ZINC000034801788 563087532 /nfs/dbraw/zinc/08/75/32/563087532.db2.gz ZVSMTZWKNHRQHX-IBGZPJMESA-N -1 3 445.497 2.826 1 30 IFEFHM CCOC(=O)O[C@H](C)OP(=O)(CCCN([O-])C(C)=O)O[C@@H](C)OC(=O)OCC ZINC000036410128 563095165 /nfs/dbraw/zinc/09/51/65/563095165.db2.gz LSNFNCHCGMFVLR-STQMWFEESA-N -1 3 429.359 2.879 1 30 IFEFHM CC(=O)c1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c(O)ccc([O-])c3C2=O)C(C)C)cc1 ZINC000040919275 563112130 /nfs/dbraw/zinc/11/21/30/563112130.db2.gz QKYBSXHZTNRHEY-OAQYLSRUSA-N -1 3 443.477 2.609 1 30 IFEFHM CC(=O)c1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c([O-])ccc(O)c3C2=O)C(C)C)cc1 ZINC000040919275 563112131 /nfs/dbraw/zinc/11/21/31/563112131.db2.gz QKYBSXHZTNRHEY-OAQYLSRUSA-N -1 3 443.477 2.609 1 30 IFEFHM C[C@@H](O)[C@H](C(=O)N[O-])N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O ZINC000066066210 563156989 /nfs/dbraw/zinc/15/69/89/563156989.db2.gz AAHKRPJUJSRJCK-MZNJEOGPSA-N -1 3 426.472 2.964 1 30 IFEFHM O=C(N[O-])[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000084689859 563176232 /nfs/dbraw/zinc/17/62/32/563176232.db2.gz CEAWBTVLSNHIPG-DLBZAZTESA-N -1 3 445.324 2.847 1 30 IFEFHM