smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C3\c4ccccc4N(CC)C3=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001809596 1066438807 /nfs/dbraw/zinc/43/88/07/1066438807.db2.gz KMMYFHMVROUORD-JBCNATCCSA-N 0 0 518.551 2.443 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C3\c4ccccc4N(CC)C3=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001809600 1066438578 /nfs/dbraw/zinc/43/85/78/1066438578.db2.gz KMMYFHMVROUORD-MRJHHRETSA-N 0 0 518.551 2.443 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002532950 552127889 /nfs/dbraw/zinc/12/78/89/552127889.db2.gz SCPNQIVSYINRIW-FNGUVFISSA-N 0 0 507.524 2.493 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002681570 552155495 /nfs/dbraw/zinc/15/54/95/552155495.db2.gz SCPNQIVSYINRIW-CNSVBDKNSA-N 0 0 507.524 2.493 40 5 KEBBRN CCS[C@H](OC(C)=O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000004823552 552488083 /nfs/dbraw/zinc/48/80/83/552488083.db2.gz QAAXVOMYPNYXKH-VDLPQLTJSA-N 0 0 617.586 2.284 40 5 KEBBRN CCS[C@@H](OC(C)=O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000004823553 552488088 /nfs/dbraw/zinc/48/80/88/552488088.db2.gz QAAXVOMYPNYXKH-ZSXJVMONSA-N 0 0 617.586 2.284 40 5 KEBBRN CCS[C@H](OC(C)=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000004823554 552488046 /nfs/dbraw/zinc/48/80/46/552488046.db2.gz QAAXVOMYPNYXKH-KNOCVWDGSA-N 0 0 617.586 2.284 40 5 KEBBRN CCS[C@@H](OC(C)=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000004823556 552488015 /nfs/dbraw/zinc/48/80/15/552488015.db2.gz QAAXVOMYPNYXKH-QWQGWLCTSA-N 0 0 617.586 2.284 40 5 KEBBRN CO[C@H]1O[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](N(C)C(C)=O)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004995320 552491654 /nfs/dbraw/zinc/49/16/54/552491654.db2.gz CWNJDMWXIIQKRV-VAWZGJIGSA-N 0 0 517.447 2.104 40 5 KEBBRN CO[C@H]1O[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N(C)C(C)=O)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004995325 552491623 /nfs/dbraw/zinc/49/16/23/552491623.db2.gz CWNJDMWXIIQKRV-GJPOJAMWSA-N 0 0 517.447 2.104 40 5 KEBBRN CO[C@H]1O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](N(C)C(C)=O)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004995329 552491653 /nfs/dbraw/zinc/49/16/53/552491653.db2.gz CWNJDMWXIIQKRV-URFJDIBFSA-N 0 0 517.447 2.104 40 5 KEBBRN CO[C@H]1O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N(C)C(C)=O)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004995334 552491621 /nfs/dbraw/zinc/49/16/21/552491621.db2.gz CWNJDMWXIIQKRV-AWWSKVOZSA-N 0 0 517.447 2.104 40 5 KEBBRN CC(=O)OC[C@H]1O[C@@H](Oc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005187612 552494550 /nfs/dbraw/zinc/49/45/50/552494550.db2.gz XGUXPUWXFPTBLI-FFYZIMEISA-N 0 0 564.456 2.118 40 5 KEBBRN CC(=O)OC[C@@H]1O[C@@H](Oc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005187616 552494519 /nfs/dbraw/zinc/49/45/19/552494519.db2.gz XGUXPUWXFPTBLI-DUSBTPNUSA-N 0 0 564.456 2.118 40 5 KEBBRN CC(=O)OC[C@H]1O[C@@H](Oc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005187621 552494543 /nfs/dbraw/zinc/49/45/43/552494543.db2.gz XGUXPUWXFPTBLI-AZKGINQHSA-N 0 0 564.456 2.118 40 5 KEBBRN CC(=O)OC[C@@H]1O[C@@H](Oc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005187624 552494521 /nfs/dbraw/zinc/49/45/21/552494521.db2.gz XGUXPUWXFPTBLI-FGQYTZQDSA-N 0 0 564.456 2.118 40 5 KEBBRN Nc1nc2c(nc(SCc3ccc([N+](=O)[O-])cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000005208272 552494674 /nfs/dbraw/zinc/49/46/74/552494674.db2.gz XDTMNQZTDJQBAE-VGYLUTEMSA-N 0 0 601.623 2.421 40 5 KEBBRN Nc1nc2c(nc(SCc3ccc([N+](=O)[O-])cc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000005208273 552494716 /nfs/dbraw/zinc/49/47/16/552494716.db2.gz XDTMNQZTDJQBAE-OSGXGRJZSA-N 0 0 601.623 2.421 40 5 KEBBRN Nc1nc2c(nc(SCc3ccc([N+](=O)[O-])cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000005208275 552494713 /nfs/dbraw/zinc/49/47/13/552494713.db2.gz XDTMNQZTDJQBAE-ZBPHCFQXSA-N 0 0 601.623 2.421 40 5 KEBBRN Nc1nc2c(nc(SCc3ccc([N+](=O)[O-])cc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000005208276 552494728 /nfs/dbraw/zinc/49/47/28/552494728.db2.gz XDTMNQZTDJQBAE-YNFBMLRVSA-N 0 0 601.623 2.421 40 5 KEBBRN CC(=O)Oc1cc2c(=O)oc3c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c4c(=O)oc(c1OC(C)=O)c2c34 ZINC000005707003 552507182 /nfs/dbraw/zinc/50/71/82/552507182.db2.gz QLHRNXMRTLKUDR-UHFFFAOYSA-N 0 0 528.378 2.117 40 5 KEBBRN COC(=O)C(O)=C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000005723682 552507691 /nfs/dbraw/zinc/50/76/91/552507691.db2.gz WRMMIPFZDDBWGY-HXUWFJFHSA-N 0 0 587.457 2.004 40 5 KEBBRN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 ZINC000006133925 552535471 /nfs/dbraw/zinc/53/54/71/552535471.db2.gz RDKSBBGBFGRIOJ-DEOSSOPVSA-N 0 0 534.577 2.380 40 5 KEBBRN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 ZINC000006134129 552536167 /nfs/dbraw/zinc/53/61/67/552536167.db2.gz RDKSBBGBFGRIOJ-XMMPIXPASA-N 0 0 534.577 2.380 40 5 KEBBRN COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)[C@H](NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000008653517 553108064 /nfs/dbraw/zinc/10/80/64/553108064.db2.gz DLFSBODNONZSHV-HWPZZCPQSA-N 0 0 510.290 2.456 40 5 KEBBRN COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)c([N+](=O)[O-])cc1OC ZINC000008790495 553146607 /nfs/dbraw/zinc/14/66/07/553146607.db2.gz CIJYMNUEKGIEBZ-UHFFFAOYSA-N 0 0 508.534 2.495 40 5 KEBBRN COc1ccc2c3nccc4c5cc(OCC(=O)NCCN6CCOCC6)ccc5n(c43)c(=O)c2c1OC ZINC000008792112 553147513 /nfs/dbraw/zinc/14/75/13/553147513.db2.gz BLBFTFVDFZRYJO-UHFFFAOYSA-N 0 0 516.554 2.436 40 5 biogenic KEBBRN COC(=O)c1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000008833034 553159286 /nfs/dbraw/zinc/15/92/86/553159286.db2.gz PXKGIDCQJNCRRP-UHFFFAOYSA-N 0 0 502.505 2.131 40 5 KEBBRN COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)cc(OC)c1 ZINC000009446208 553265476 /nfs/dbraw/zinc/26/54/76/553265476.db2.gz CVQFWTGDVCKCAV-WQVYOUOASA-N 0 0 524.530 2.415 40 5 KEBBRN COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)cc1 ZINC000009510761 553276178 /nfs/dbraw/zinc/27/61/78/553276178.db2.gz AEPWCAQCZHVLSJ-PMZLIJHKSA-N 0 0 508.531 2.449 40 5 KEBBRN O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000010042006 553327001 /nfs/dbraw/zinc/32/70/01/553327001.db2.gz RVWMRDQASSAOKU-XMMPIXPASA-N 0 0 511.512 2.157 40 5 KEBBRN O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000010042007 553326986 /nfs/dbraw/zinc/32/69/86/553326986.db2.gz RVWMRDQASSAOKU-DEOSSOPVSA-N 0 0 511.512 2.157 40 5 KEBBRN COc1ccc(Cl)cc1N(CC(=O)N1CCN(C=O)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000010284004 553331658 /nfs/dbraw/zinc/33/16/58/553331658.db2.gz AIVIXADXTASTFG-UHFFFAOYSA-N 0 0 510.956 2.061 40 5 KEBBRN Cn1c(CSC(=S)N2CCN(C(=S)SCc3ncc([N+](=O)[O-])n3C)CC2)ncc1[N+](=O)[O-] ZINC000013207557 553457527 /nfs/dbraw/zinc/45/75/27/553457527.db2.gz BKZUDWGDVWMKSE-UHFFFAOYSA-N 0 0 516.656 2.324 40 5 KEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000013967165 553498913 /nfs/dbraw/zinc/49/89/13/553498913.db2.gz KOIRFNMWAMVCIU-UHFFFAOYSA-N 0 0 506.518 2.460 40 5 KEBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014273712 553506691 /nfs/dbraw/zinc/50/66/91/553506691.db2.gz KNFAHUYVKCYJQC-UHFFFAOYSA-N 0 0 500.537 2.177 40 5 KEBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccccc1[N+](=O)[O-] ZINC000014273740 553506804 /nfs/dbraw/zinc/50/68/04/553506804.db2.gz RUNJETJZPDFKBG-UHFFFAOYSA-N 0 0 500.537 2.177 40 5 KEBBRN CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000014276829 553509626 /nfs/dbraw/zinc/50/96/26/553509626.db2.gz UVZAEDMKQRCEIA-UHFFFAOYSA-N 0 0 512.592 2.227 40 5 KEBBRN CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 ZINC000014276867 553509702 /nfs/dbraw/zinc/50/97/02/553509702.db2.gz ULADLDULKNAZMG-UHFFFAOYSA-N 0 0 512.592 2.227 40 5 KEBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@H]23)C1O ZINC000016039356 553552724 /nfs/dbraw/zinc/55/27/24/553552724.db2.gz BYMJNWYQNWZOLI-HLRQEUIKSA-N 0 0 504.455 2.126 40 5 KEBBRN O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000016399670 553562441 /nfs/dbraw/zinc/56/24/41/553562441.db2.gz DTRJEWIYPYJBEI-UHFFFAOYSA-N 0 0 506.518 2.460 40 5 KEBBRN CCOC(=O)C(Cn1c2ccc([N+](=O)[O-])cc2nc1SC(C(=O)OCC)C(=O)OCC)C(=O)OCC ZINC000016682194 553572035 /nfs/dbraw/zinc/57/20/35/553572035.db2.gz LIJQXCPTCUOGTC-UHFFFAOYSA-N 0 0 525.536 2.274 40 5 KEBBRN COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)[C@@H](NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000016957667 553585418 /nfs/dbraw/zinc/58/54/18/553585418.db2.gz DLFSBODNONZSHV-QLJPJBMISA-N 0 0 510.290 2.456 40 5 KEBBRN COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)[C@@H](NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000017211229 553590620 /nfs/dbraw/zinc/59/06/20/553590620.db2.gz DLFSBODNONZSHV-MGPLVRAMSA-N 0 0 510.290 2.456 40 5 KEBBRN COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)[C@H](NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000017211232 553590696 /nfs/dbraw/zinc/59/06/96/553590696.db2.gz DLFSBODNONZSHV-QFYYESIMSA-N 0 0 510.290 2.456 40 5 KEBBRN COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020082121 553680990 /nfs/dbraw/zinc/68/09/90/553680990.db2.gz MZVXMECHOKUZNR-QHCPKHFHSA-N 0 0 504.551 2.289 40 5 KEBBRN COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020082125 553680948 /nfs/dbraw/zinc/68/09/48/553680948.db2.gz MZVXMECHOKUZNR-HSZRJFAPSA-N 0 0 504.551 2.289 40 5 KEBBRN COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020082566 553682161 /nfs/dbraw/zinc/68/21/61/553682161.db2.gz VYEADJZLCPYJDB-QHCPKHFHSA-N 0 0 504.551 2.289 40 5 KEBBRN COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020082570 553682150 /nfs/dbraw/zinc/68/21/50/553682150.db2.gz VYEADJZLCPYJDB-HSZRJFAPSA-N 0 0 504.551 2.289 40 5 KEBBRN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000020215610 553614097 /nfs/dbraw/zinc/61/40/97/553614097.db2.gz XGJYJSGYOVCXKC-UHFFFAOYSA-N 0 0 514.539 2.377 40 5 KEBBRN CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000020239373 553624897 /nfs/dbraw/zinc/62/48/97/553624897.db2.gz QLXMVTADMYRAAQ-UHFFFAOYSA-N 0 0 520.564 2.408 40 5 KEBBRN COC(=O)c1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(C(=O)OC)c1 ZINC000022825468 553752608 /nfs/dbraw/zinc/75/26/08/553752608.db2.gz JZOGYVJFEBOEPY-UHFFFAOYSA-N 0 0 502.505 2.131 40 5 KEBBRN CCOC(=O)Cn1c(=O)c2c3c(sc2n(CC(=O)c2ccc([N+](=O)[O-])cc2)c1=O)CC(C)(C)OC3 ZINC000028286701 1066439511 /nfs/dbraw/zinc/43/95/11/1066439511.db2.gz MSXXZHAHPOUDGN-UHFFFAOYSA-N 0 0 501.517 2.430 40 5 KEBBRN O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000028615110 553842754 /nfs/dbraw/zinc/84/27/54/553842754.db2.gz WCXHPJRNOSBUDI-HXUWFJFHSA-N 0 0 504.543 2.402 40 5 KEBBRN O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000028615111 553842778 /nfs/dbraw/zinc/84/27/78/553842778.db2.gz WCXHPJRNOSBUDI-FQEVSTJZSA-N 0 0 504.543 2.402 40 5 KEBBRN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-] ZINC000032125329 553866129 /nfs/dbraw/zinc/86/61/29/553866129.db2.gz AABTWLZYFJHCJL-UHFFFAOYSA-N 0 0 507.594 2.202 40 5 KEBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000033538430 553962044 /nfs/dbraw/zinc/96/20/44/553962044.db2.gz LTWKECVYSUWIQR-UHFFFAOYSA-N 0 0 500.537 2.177 40 5 KEBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000033742401 553971554 /nfs/dbraw/zinc/97/15/54/553971554.db2.gz CVEVXVWYHBBMKE-GOSISDBHSA-N 0 0 500.537 2.409 40 5 KEBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000033742402 553971617 /nfs/dbraw/zinc/97/16/17/553971617.db2.gz CVEVXVWYHBBMKE-SFHVURJKSA-N 0 0 500.537 2.409 40 5 KEBBRN COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000033784577 553973518 /nfs/dbraw/zinc/97/35/18/553973518.db2.gz JLGUJSAIOQKJGH-UHFFFAOYSA-N 0 0 515.592 2.286 40 5 KEBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@H]23)C1O ZINC000034849558 554021279 /nfs/dbraw/zinc/02/12/79/554021279.db2.gz BYMJNWYQNWZOLI-CIQXWFTPSA-N 0 0 504.455 2.126 40 5 KEBBRN Cc1c(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cccc1[N+](=O)[O-] ZINC000035105250 554035046 /nfs/dbraw/zinc/03/50/46/554035046.db2.gz BZZSAJYKTYGUGO-UHFFFAOYSA-N 0 0 514.564 2.485 40 5 KEBBRN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000035132211 554035331 /nfs/dbraw/zinc/03/53/31/554035331.db2.gz JQVBLFGSMFZFIY-UHFFFAOYSA-N 0 0 526.550 2.139 40 5 KEBBRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000044947499 554310404 /nfs/dbraw/zinc/31/04/04/554310404.db2.gz XIYFWWJSBMICND-UHFFFAOYSA-N 0 0 514.582 2.003 40 5 KEBBRN C[C@@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000076945139 553654170 /nfs/dbraw/zinc/65/41/70/553654170.db2.gz GUQQBLRVXOUDTN-PSWHJJMSSA-O 0 0 631.897 2.196 40 5 in-vitro KEBBRN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000076945143 553654233 /nfs/dbraw/zinc/65/42/33/553654233.db2.gz GUQQBLRVXOUDTN-FLIKGNJXSA-O 0 0 631.897 2.196 40 5 in-vitro KEBBRN C[C@@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000076945145 553654219 /nfs/dbraw/zinc/65/42/19/553654219.db2.gz GUQQBLRVXOUDTN-ULRLIYRHSA-O 0 0 631.897 2.196 40 5 in-vitro KEBBRN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000076945147 553654228 /nfs/dbraw/zinc/65/42/28/553654228.db2.gz GUQQBLRVXOUDTN-GNHBKECGSA-O 0 0 631.897 2.196 40 5 in-vitro KEBBRN CCOC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC ZINC000084559426 553677736 /nfs/dbraw/zinc/67/77/36/553677736.db2.gz XYQVBELJIOSBRO-RJGXRXQPSA-N 0 0 652.698 2.250 40 5 KEBBRN CCOC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC ZINC000084559429 553677738 /nfs/dbraw/zinc/67/77/38/553677738.db2.gz XYQVBELJIOSBRO-XPWALMASSA-N 0 0 652.698 2.250 40 5 KEBBRN CCOC(=O)CC[C@@H](NC(=O)[C@H](CCC(=O)OCC)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)OCC ZINC000084559431 553677726 /nfs/dbraw/zinc/67/77/26/553677726.db2.gz XYQVBELJIOSBRO-YTFSRNRJSA-N 0 0 652.698 2.250 40 5 KEBBRN CCOC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC ZINC000084559433 553677730 /nfs/dbraw/zinc/67/77/30/553677730.db2.gz XYQVBELJIOSBRO-DNVJHFABSA-N 0 0 652.698 2.250 40 5 KEBBRN CC(=O)Oc1cc(S(=O)(=O)N(C)C)c2ccc3c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c4ccc1c2c43 ZINC000100095577 554216289 /nfs/dbraw/zinc/21/62/89/554216289.db2.gz VQNRRBGKSXXSFH-UHFFFAOYSA-N 0 0 581.694 2.260 40 5 KEBBRN O=C(CN1CCOCC1)Nc1c(I)cc([N+](=O)[O-])cc1I ZINC000100241683 554260741 /nfs/dbraw/zinc/26/07/41/554260741.db2.gz QKKYVQPDERALKP-UHFFFAOYSA-N 0 0 517.061 2.075 40 5 KEBBRN COc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 ZINC000100390918 554366702 /nfs/dbraw/zinc/36/67/02/554366702.db2.gz BZCRHQIFXKJCBS-UHFFFAOYSA-N 0 0 574.524 2.442 40 5 KEBBRN CC(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(OCCc2ccc([N+](=O)[O-])cc2)n1 ZINC000100410053 554374637 /nfs/dbraw/zinc/37/46/37/554374637.db2.gz CRPRZBKAGAVNCM-XUVXKRRUSA-N 0 0 542.505 2.097 40 5 KEBBRN O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000101103190 554639225 /nfs/dbraw/zinc/63/92/25/554639225.db2.gz FGAUGDFBUUWLQF-UHFFFAOYSA-N 0 0 539.408 2.341 40 5 KEBBRN O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccc(F)cc1)c1cccs1 ZINC000101142066 554653703 /nfs/dbraw/zinc/65/37/03/554653703.db2.gz BTJFCCRCOMJXGF-JOCHJYFZSA-N 0 0 560.585 2.310 40 5 KEBBRN O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccc(F)cc1)c1cccs1 ZINC000101142068 554653730 /nfs/dbraw/zinc/65/37/30/554653730.db2.gz BTJFCCRCOMJXGF-QFIPXVFZSA-N 0 0 560.585 2.310 40 5 KEBBRN Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000101142082 554653893 /nfs/dbraw/zinc/65/38/93/554653893.db2.gz ASXCLIYVBZAVEK-QHCPKHFHSA-N 0 0 540.554 2.011 40 5 KEBBRN Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000101142083 554653896 /nfs/dbraw/zinc/65/38/96/554653896.db2.gz ASXCLIYVBZAVEK-HSZRJFAPSA-N 0 0 540.554 2.011 40 5 KEBBRN Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2cccs2)C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000101142242 554654078 /nfs/dbraw/zinc/65/40/78/554654078.db2.gz CWIAYWZKCKZNHY-QHCPKHFHSA-N 0 0 556.622 2.479 40 5 KEBBRN Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2cccs2)C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000101142244 554654111 /nfs/dbraw/zinc/65/41/11/554654111.db2.gz CWIAYWZKCKZNHY-HSZRJFAPSA-N 0 0 556.622 2.479 40 5 KEBBRN O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccco1 ZINC000101142635 554654301 /nfs/dbraw/zinc/65/43/01/554654301.db2.gz ORIDJKKSZZDJAC-JOCHJYFZSA-N 0 0 560.972 2.356 40 5 KEBBRN O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccco1 ZINC000101142638 554654381 /nfs/dbraw/zinc/65/43/81/554654381.db2.gz ORIDJKKSZZDJAC-QFIPXVFZSA-N 0 0 560.972 2.356 40 5 KEBBRN COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc(OC)c1 ZINC000102776484 555062851 /nfs/dbraw/zinc/06/28/51/555062851.db2.gz CVQFWTGDVCKCAV-XMSSHFFXSA-N 0 0 524.530 2.415 40 5 KEBBRN COc1cc(CN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc(OC)c1 ZINC000102776486 555062931 /nfs/dbraw/zinc/06/29/31/555062931.db2.gz CVQFWTGDVCKCAV-MFVHIQRGSA-N 0 0 524.530 2.415 40 5 KEBBRN COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc1 ZINC000102781640 555066167 /nfs/dbraw/zinc/06/61/67/555066167.db2.gz AEPWCAQCZHVLSJ-AXCGGZJNSA-N 0 0 508.531 2.449 40 5 KEBBRN COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc1 ZINC000102781642 555066260 /nfs/dbraw/zinc/06/62/60/555066260.db2.gz AEPWCAQCZHVLSJ-HJFHUXPASA-N 0 0 508.531 2.449 40 5 KEBBRN COC(=O)C(O)=C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000102962839 555179098 /nfs/dbraw/zinc/17/90/98/555179098.db2.gz WRMMIPFZDDBWGY-FQEVSTJZSA-N 0 0 587.457 2.416 40 5 KEBBRN COC(=O)C(O)=C(C(=O)C(=O)Nc1nc2ccc(C)cc2s1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000103011516 555206270 /nfs/dbraw/zinc/20/62/70/555206270.db2.gz ZPANCGBVKLBYRS-HNNXBMFYSA-N 0 0 509.456 2.195 40 5 KEBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000103583488 555451475 /nfs/dbraw/zinc/45/14/75/555451475.db2.gz KFDCBDADUBLWGU-UHFFFAOYSA-N 0 0 560.610 2.450 40 5 KEBBRN CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000103740715 555466072 /nfs/dbraw/zinc/46/60/72/555466072.db2.gz JUFUWYQYVIYNFH-UHFFFAOYSA-N 0 0 536.563 2.108 40 5 KEBBRN COC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)OC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000103899778 571368975 /nfs/dbraw/zinc/36/89/75/571368975.db2.gz RPCRIFQXQSZBJB-UHFFFAOYSA-N 0 0 608.396 2.360 40 5 KEBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@H]23)C1O ZINC000103989016 571370926 /nfs/dbraw/zinc/37/09/26/571370926.db2.gz BYMJNWYQNWZOLI-GFRNBQLOSA-N 0 0 504.455 2.126 40 5 KEBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@H]23)C1O ZINC000103989025 571370853 /nfs/dbraw/zinc/37/08/53/571370853.db2.gz BYMJNWYQNWZOLI-BRKWEVRTSA-N 0 0 504.455 2.126 40 5 KEBBRN COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1[N+](=O)[O-] ZINC000105303648 571392907 /nfs/dbraw/zinc/39/29/07/571392907.db2.gz IJUSYHJRGLHXAB-UHFFFAOYSA-N 0 0 530.563 2.185 40 5 KEBBRN CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000105318776 571401116 /nfs/dbraw/zinc/40/11/16/571401116.db2.gz PSGGHWFXSYBKQO-UHFFFAOYSA-N 0 0 532.648 2.403 40 5 KEBBRN COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000105355987 571404339 /nfs/dbraw/zinc/40/43/39/571404339.db2.gz WRUNPMLIAULNEJ-UHFFFAOYSA-N 0 0 529.575 2.181 40 5 KEBBRN COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000105356092 571404341 /nfs/dbraw/zinc/40/43/41/571404341.db2.gz WNKNNAGBIVAZRQ-UHFFFAOYSA-N 0 0 529.575 2.181 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000105497095 571405292 /nfs/dbraw/zinc/40/52/92/571405292.db2.gz QULCZGUKVLEQAW-PTEDIONKSA-N 0 0 553.549 2.452 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000105497098 571405342 /nfs/dbraw/zinc/40/53/42/571405342.db2.gz QULCZGUKVLEQAW-NLHNCRNBSA-N 0 0 553.549 2.452 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000105497594 571405573 /nfs/dbraw/zinc/40/55/73/571405573.db2.gz XSGFMUGMXMTXGY-PTEDIONKSA-N 0 0 553.549 2.452 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000105497596 571405566 /nfs/dbraw/zinc/40/55/66/571405566.db2.gz XSGFMUGMXMTXGY-NLHNCRNBSA-N 0 0 553.549 2.452 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000105498003 571405613 /nfs/dbraw/zinc/40/56/13/571405613.db2.gz YSVVHRKTKOXHDL-YVLHRROSSA-N 0 0 553.549 2.452 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000105498006 571405617 /nfs/dbraw/zinc/40/56/17/571405617.db2.gz YSVVHRKTKOXHDL-WNOXZJQASA-N 0 0 553.549 2.452 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000105501187 571406592 /nfs/dbraw/zinc/40/65/92/571406592.db2.gz RGSDIAMCCMWMOA-YVLHRROSSA-N 0 0 553.549 2.452 40 5 KEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000105501190 571406647 /nfs/dbraw/zinc/40/66/47/571406647.db2.gz RGSDIAMCCMWMOA-WNOXZJQASA-N 0 0 553.549 2.452 40 5 KEBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000105742979 571408426 /nfs/dbraw/zinc/40/84/26/571408426.db2.gz AXLUHXGKPUSNAU-UHFFFAOYSA-N 0 0 585.643 2.013 40 5 KEBBRN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000105777392 571408615 /nfs/dbraw/zinc/40/86/15/571408615.db2.gz KAPCPAWJXUZZDM-UHFFFAOYSA-N 0 0 620.662 2.467 40 5 KEBBRN COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000106709470 571415054 /nfs/dbraw/zinc/41/50/54/571415054.db2.gz BJZFVJKCVOXMAE-UYRXBGFRSA-N 0 0 563.566 2.266 40 5 KEBBRN COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000107573584 571420319 /nfs/dbraw/zinc/42/03/19/571420319.db2.gz PLGYJBFFHZKDGS-QGZVFWFLSA-N 0 0 500.537 2.235 40 5 KEBBRN COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000107573590 571420268 /nfs/dbraw/zinc/42/02/68/571420268.db2.gz PLGYJBFFHZKDGS-KRWDZBQOSA-N 0 0 500.537 2.235 40 5 KEBBRN Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1[N+](=O)[O-] ZINC000107582591 571420479 /nfs/dbraw/zinc/42/04/79/571420479.db2.gz GRJCYIDBDXFWPJ-UHFFFAOYSA-N 0 0 514.564 2.485 40 5 KEBBRN COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 ZINC000107609371 571420561 /nfs/dbraw/zinc/42/05/61/571420561.db2.gz DOFCJHXNEQSBGV-GOSISDBHSA-N 0 0 500.537 2.235 40 5 KEBBRN COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 ZINC000107609374 571420530 /nfs/dbraw/zinc/42/05/30/571420530.db2.gz DOFCJHXNEQSBGV-SFHVURJKSA-N 0 0 500.537 2.235 40 5 KEBBRN COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 ZINC000107914742 571421677 /nfs/dbraw/zinc/42/16/77/571421677.db2.gz FBEPGFWMZZWANB-GOSISDBHSA-N 0 0 500.537 2.235 40 5 KEBBRN COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 ZINC000107914746 571421681 /nfs/dbraw/zinc/42/16/81/571421681.db2.gz FBEPGFWMZZWANB-SFHVURJKSA-N 0 0 500.537 2.235 40 5 KEBBRN COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1OC ZINC000108269492 571422927 /nfs/dbraw/zinc/42/29/27/571422927.db2.gz LRUVLASLFXDFKR-UHFFFAOYSA-N 0 0 515.592 2.286 40 5 KEBBRN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000108888851 571427473 /nfs/dbraw/zinc/42/74/73/571427473.db2.gz YZSONXJMWKORIY-UHFFFAOYSA-N 0 0 560.610 2.450 40 5 KEBBRN COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 ZINC000108995911 571428066 /nfs/dbraw/zinc/42/80/66/571428066.db2.gz SRIGUYCZKRBVOE-UHFFFAOYSA-N 0 0 515.592 2.286 40 5 KEBBRN Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000109988523 571430496 /nfs/dbraw/zinc/43/04/96/571430496.db2.gz WTPTWLVPVKBDAI-VWLOTQADSA-N 0 0 525.539 2.465 40 5 KEBBRN Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000109988527 571430515 /nfs/dbraw/zinc/43/05/15/571430515.db2.gz WTPTWLVPVKBDAI-RUZDIDTESA-N 0 0 525.539 2.465 40 5 KEBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1 ZINC000138526039 571451284 /nfs/dbraw/zinc/45/12/84/571451284.db2.gz VRLDUFVJDAVQBR-CYBMUJFWSA-N 0 0 535.307 2.041 40 5 KEBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1 ZINC000138526146 571451286 /nfs/dbraw/zinc/45/12/86/571451286.db2.gz VRLDUFVJDAVQBR-ZDUSSCGKSA-N 0 0 535.307 2.041 40 5 KEBBRN Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)ccc1Br ZINC000138709928 571451841 /nfs/dbraw/zinc/45/18/41/571451841.db2.gz FAFHCHPXQFAOJF-CQSZACIVSA-N 0 0 519.308 2.341 40 5 KEBBRN Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)ccc1Br ZINC000138710048 571451907 /nfs/dbraw/zinc/45/19/07/571451907.db2.gz FAFHCHPXQFAOJF-AWEZNQCLSA-N 0 0 519.308 2.341 40 5 KEBBRN CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000138978328 571452648 /nfs/dbraw/zinc/45/26/48/571452648.db2.gz FYILTGBMCXJWID-GOSISDBHSA-N 0 0 526.502 2.227 40 5 KEBBRN CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000138978441 571452634 /nfs/dbraw/zinc/45/26/34/571452634.db2.gz FYILTGBMCXJWID-SFHVURJKSA-N 0 0 526.502 2.227 40 5 KEBBRN Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000138998146 571452802 /nfs/dbraw/zinc/45/28/02/571452802.db2.gz BSKVOGJNUKDEOZ-CQSZACIVSA-N 0 0 519.308 2.341 40 5 KEBBRN Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000138998270 571452798 /nfs/dbraw/zinc/45/27/98/571452798.db2.gz BSKVOGJNUKDEOZ-AWEZNQCLSA-N 0 0 519.308 2.341 40 5 KEBBRN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000140354898 571455695 /nfs/dbraw/zinc/45/56/95/571455695.db2.gz GTOLOBXXPFEWBQ-UHFFFAOYSA-N 0 0 526.593 2.101 40 5 KEBBRN O=c1c2ccc3c(=O)n(Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(=O)c4ccc(c(=O)n1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c2c34 ZINC000164725191 571550847 /nfs/dbraw/zinc/55/08/47/571550847.db2.gz ZRZHEJUUESUZNF-UHFFFAOYSA-N 0 0 628.426 2.449 40 5 KEBBRN CC(=O)S[C@@H]1C[C@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000199438790 571569025 /nfs/dbraw/zinc/56/90/25/571569025.db2.gz JECWBBGYVBPHIH-IAGOWNOFSA-N 0 0 532.597 2.395 40 5 KEBBRN CC(=O)S[C@H]1C[C@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000199438802 571569029 /nfs/dbraw/zinc/56/90/29/571569029.db2.gz JECWBBGYVBPHIH-SJORKVTESA-N 0 0 532.597 2.395 40 5 KEBBRN CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222515700 571366020 /nfs/dbraw/zinc/36/60/20/571366020.db2.gz ZAZMVMBANPQROQ-CQSZACIVSA-N 0 0 512.972 2.186 40 5 KEBBRN CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222515759 571366034 /nfs/dbraw/zinc/36/60/34/571366034.db2.gz ZAZMVMBANPQROQ-AWEZNQCLSA-N 0 0 512.972 2.186 40 5 KEBBRN CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222563808 571371556 /nfs/dbraw/zinc/37/15/56/571371556.db2.gz JYTXIYGOJCCPIV-CQSZACIVSA-N 0 0 512.972 2.186 40 5 KEBBRN CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222563880 571371549 /nfs/dbraw/zinc/37/15/49/571371549.db2.gz JYTXIYGOJCCPIV-AWEZNQCLSA-N 0 0 512.972 2.186 40 5 KEBBRN COC(=O)CSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 ZINC000222697522 571385846 /nfs/dbraw/zinc/38/58/46/571385846.db2.gz BMVAVTDHLHQVLG-UHFFFAOYSA-N 0 0 503.584 2.205 40 5 KEBBRN CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222964504 571417935 /nfs/dbraw/zinc/41/79/35/571417935.db2.gz YGZRVNIKIUXVPO-OAHLLOKOSA-N 0 0 510.544 2.062 40 5 KEBBRN CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222964561 571417919 /nfs/dbraw/zinc/41/79/19/571417919.db2.gz YGZRVNIKIUXVPO-HNNXBMFYSA-N 0 0 510.544 2.062 40 5 KEBBRN CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222993046 571419956 /nfs/dbraw/zinc/41/99/56/571419956.db2.gz KLNYSUXSLQMYCD-IBGZPJMESA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222993111 571419928 /nfs/dbraw/zinc/41/99/28/571419928.db2.gz KLNYSUXSLQMYCD-LJQANCHMSA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223039891 571424648 /nfs/dbraw/zinc/42/46/48/571424648.db2.gz AQVZIELSRAADQJ-IBGZPJMESA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223039955 571424796 /nfs/dbraw/zinc/42/47/96/571424796.db2.gz AQVZIELSRAADQJ-LJQANCHMSA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223086390 571429492 /nfs/dbraw/zinc/42/94/92/571429492.db2.gz UCKGOTJYNMGJKV-IBGZPJMESA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223086442 571429486 /nfs/dbraw/zinc/42/94/86/571429486.db2.gz UCKGOTJYNMGJKV-LJQANCHMSA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223220456 571446924 /nfs/dbraw/zinc/44/69/24/571446924.db2.gz RYZBUYKLKRDEHA-SFHVURJKSA-N 0 0 510.544 2.062 40 5 KEBBRN CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223220515 571446936 /nfs/dbraw/zinc/44/69/36/571446936.db2.gz RYZBUYKLKRDEHA-GOSISDBHSA-N 0 0 510.544 2.062 40 5 KEBBRN CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000223401159 571471818 /nfs/dbraw/zinc/47/18/18/571471818.db2.gz YKLBLSLIFGGLEN-FQEVSTJZSA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000223401210 571471841 /nfs/dbraw/zinc/47/18/41/571471841.db2.gz YKLBLSLIFGGLEN-HXUWFJFHSA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000223444343 571477546 /nfs/dbraw/zinc/47/75/46/571477546.db2.gz SKPHHGZGJMLQBY-FQEVSTJZSA-N 0 0 506.581 2.231 40 5 KEBBRN CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000223444394 571477589 /nfs/dbraw/zinc/47/75/89/571477589.db2.gz SKPHHGZGJMLQBY-HXUWFJFHSA-N 0 0 506.581 2.231 40 5 KEBBRN CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223574807 571505822 /nfs/dbraw/zinc/50/58/22/571505822.db2.gz RNMHFPVEFIMCHT-QGZVFWFLSA-N 0 0 506.581 2.231 40 5 KEBBRN CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223574869 571505819 /nfs/dbraw/zinc/50/58/19/571505819.db2.gz RNMHFPVEFIMCHT-KRWDZBQOSA-N 0 0 506.581 2.231 40 5 KEBBRN CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223618702 571515148 /nfs/dbraw/zinc/51/51/48/571515148.db2.gz QHULPGVSGWDVBV-QGZVFWFLSA-N 0 0 506.581 2.231 40 5 KEBBRN CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223618752 571515068 /nfs/dbraw/zinc/51/50/68/571515068.db2.gz QHULPGVSGWDVBV-KRWDZBQOSA-N 0 0 506.581 2.231 40 5 KEBBRN CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223663388 571522841 /nfs/dbraw/zinc/52/28/41/571522841.db2.gz DYBYSKIXCHEPGZ-QGZVFWFLSA-N 0 0 506.581 2.231 40 5 KEBBRN CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223663449 571522853 /nfs/dbraw/zinc/52/28/53/571522853.db2.gz DYBYSKIXCHEPGZ-KRWDZBQOSA-N 0 0 506.581 2.231 40 5 KEBBRN CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223796230 571545494 /nfs/dbraw/zinc/54/54/94/571545494.db2.gz AQYKYOVYLSWXHX-OAHLLOKOSA-N 0 0 510.544 2.062 40 5 KEBBRN CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223796308 571545523 /nfs/dbraw/zinc/54/55/23/571545523.db2.gz AQYKYOVYLSWXHX-HNNXBMFYSA-N 0 0 510.544 2.062 40 5 KEBBRN CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223868963 571564861 /nfs/dbraw/zinc/56/48/61/571564861.db2.gz 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CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000409180577 1066408159 /nfs/dbraw/zinc/40/81/59/1066408159.db2.gz XEUJRWSDKHDYCC-DEOSSOPVSA-N 0 0 681.588 2.368 40 5 KEBBRN CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000409180578 1066408285 /nfs/dbraw/zinc/40/82/85/1066408285.db2.gz XEUJRWSDKHDYCC-XMMPIXPASA-N 0 0 681.588 2.368 40 5 KEBBRN CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000409181154 1066213275 /nfs/dbraw/zinc/21/32/75/1066213275.db2.gz XYLLNTCSRPOBDD-INIZCTEOSA-N 0 0 508.892 2.074 40 5 KEBBRN CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000409181155 1066408202 /nfs/dbraw/zinc/40/82/02/1066408202.db2.gz XYLLNTCSRPOBDD-MRXNPFEDSA-N 0 0 508.892 2.074 40 5 KEBBRN CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000409182097 1066408245 /nfs/dbraw/zinc/40/82/45/1066408245.db2.gz IURJDVKGIZZJEK-DEOSSOPVSA-N 0 0 681.588 2.368 40 5 KEBBRN CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000409182099 1066408274 /nfs/dbraw/zinc/40/82/74/1066408274.db2.gz IURJDVKGIZZJEK-XMMPIXPASA-N 0 0 681.588 2.368 40 5 KEBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 ZINC000409336638 1066410814 /nfs/dbraw/zinc/41/08/14/1066410814.db2.gz ULDYQPZFROIMFC-BWMZKYQQSA-N 0 0 509.265 2.013 40 5 KEBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 ZINC000409336640 1066410863 /nfs/dbraw/zinc/41/08/63/1066410863.db2.gz ULDYQPZFROIMFC-IONDEXAJSA-N 0 0 509.265 2.013 40 5 KEBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12 ZINC000409336642 1066411655 /nfs/dbraw/zinc/41/16/55/1066411655.db2.gz ULDYQPZFROIMFC-ITKAJJHTSA-N 0 0 509.265 2.013 40 5 KEBBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12 ZINC000409336643 1066411806 /nfs/dbraw/zinc/41/18/06/1066411806.db2.gz ULDYQPZFROIMFC-QPAVJXABSA-N 0 0 509.265 2.013 40 5 KEBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(=O)N4CCOCC4)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409398311 1066415746 /nfs/dbraw/zinc/41/57/46/1066415746.db2.gz CTCQWEVJQFDIDW-SXGWCWSVSA-N 0 0 593.343 2.067 40 5 KEBBRN COC(=O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] ZINC000409398653 1066415635 /nfs/dbraw/zinc/41/56/35/1066415635.db2.gz FODVPPAIACHYII-MLPAPPSSSA-N 0 0 538.263 2.382 40 5 KEBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409399140 1066414978 /nfs/dbraw/zinc/41/49/78/1066414978.db2.gz IAHOGPUEPQLBGZ-DKTFCQPKSA-N 0 0 503.420 2.016 40 5 KEBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409399146 1066415689 /nfs/dbraw/zinc/41/56/89/1066415689.db2.gz IAHOGPUEPQLBGZ-ODYDIQAQSA-N 0 0 503.420 2.016 40 5 KEBBRN CCOC(=O)COc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] ZINC000409399195 1066414894 /nfs/dbraw/zinc/41/48/94/1066414894.db2.gz IICVAZHJIPZYPU-NVNXTCNLSA-N 0 0 517.447 2.408 40 5 KEBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409399742 1066213939 /nfs/dbraw/zinc/21/39/39/1066213939.db2.gz LHAXXKGINFTMJY-CHHVJCJISA-N 0 0 517.447 2.406 40 5 KEBBRN CCOC(=O)COc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] ZINC000409399759 1066415058 /nfs/dbraw/zinc/41/50/58/1066415058.db2.gz LNDLRTKRTQUFJS-AUWJEWJLSA-N 0 0 503.420 2.018 40 5 KEBBRN CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)OC ZINC000409400367 1066415062 /nfs/dbraw/zinc/41/50/62/1066415062.db2.gz PLAAWUAXCCBSQA-AUWJEWJLSA-N 0 0 503.420 2.018 40 5 KEBBRN CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] ZINC000409400886 1066416343 /nfs/dbraw/zinc/41/63/43/1066416343.db2.gz RMLPZCSJLVYJED-IYVNWDGISA-N 0 0 517.447 2.406 40 5 KEBBRN CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] ZINC000409400889 1066416316 /nfs/dbraw/zinc/41/63/16/1066416316.db2.gz RMLPZCSJLVYJED-PWDRSIHYSA-N 0 0 517.447 2.406 40 5 KEBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCC(=O)N3CCOCC3)C2=O)o1 ZINC000409402025 1066213619 /nfs/dbraw/zinc/21/36/19/1066213619.db2.gz UYCAZMNQUBIRSA-SXGWCWSVSA-N 0 0 593.343 2.067 40 5 KEBBRN CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC ZINC000409402544 1066416291 /nfs/dbraw/zinc/41/62/91/1066416291.db2.gz WKGCXWITEZPIGA-IYVNWDGISA-N 0 0 517.447 2.406 40 5 KEBBRN CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC ZINC000409402545 1066416331 /nfs/dbraw/zinc/41/63/31/1066416331.db2.gz WKGCXWITEZPIGA-PWDRSIHYSA-N 0 0 517.447 2.406 40 5 KEBBRN COC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1[N+](=O)[O-] ZINC000409402587 1066416379 /nfs/dbraw/zinc/41/63/79/1066416379.db2.gz XBAMUZMQACCTGL-MLPAPPSSSA-N 0 0 538.263 2.382 40 5 KEBBRN O=C(c1ccco1)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c(=O)cccc54)[C@@H]23)CC1 ZINC001547204212 1066433624 /nfs/dbraw/zinc/43/36/24/1066433624.db2.gz SVACSTAYHMTCEZ-VQHXLWAFSA-N 0 0 543.580 2.499 40 5 KEBBRN O=C(NCCn1cnc2ccccc2c1=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12 ZINC001547211716 1066433725 /nfs/dbraw/zinc/43/37/25/1066433725.db2.gz MEALSLXGEHPPCB-QUNLTHARSA-N 0 0 552.591 2.447 40 5 KEBBRN CC(=O)S[C@@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCCc2ccc([N+](=O)[O-])cc2)C1 ZINC001569995726 1066437976 /nfs/dbraw/zinc/43/79/76/1066437976.db2.gz LEARFGJHVKGCLB-ZWKOTPCHSA-N 0 0 546.624 2.437 40 5 KEBBRN