smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=S)N(c2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCC[C@@H]12 ZINC000009122849 132305028 /nfs/dbraw/zinc/30/50/28/132305028.db2.gz DGZOVTGIRHWQLK-GCJKJVERSA-N 0 1 436.493 2.944 50 5 IFBAMN Cn1ccnc1Sc1ccc([C@H]2NS(=O)(=O)N=C3CCCCCN32)cc1[N+](=O)[O-] ZINC000005983672 568739695 /nfs/dbraw/zinc/73/96/95/568739695.db2.gz MJKYQWGTFXBDDM-INIZCTEOSA-N 0 1 436.519 2.601 50 5 IFBAMN CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1 ZINC000009650626 569556506 /nfs/dbraw/zinc/55/65/06/569556506.db2.gz AFMPNPQETFKLBK-UHFFFAOYSA-N 0 1 448.482 2.646 50 5 IFBAMN CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000009907988 132331496 /nfs/dbraw/zinc/33/14/96/132331496.db2.gz HHHCJAJBGDUGOV-UHFFFAOYSA-N 0 1 442.472 2.541 50 5 IFBAMN COc1c2c(cc3c1[C@H](Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N(C)CC3)OCO2 ZINC000070672291 521887634 /nfs/dbraw/zinc/88/76/34/521887634.db2.gz JLAHHIWZGARIGP-HNNXBMFYSA-N 0 1 446.372 2.920 50 5 IFBAMN COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1OC ZINC000032854563 556432668 /nfs/dbraw/zinc/43/26/68/556432668.db2.gz KDIBCXRDZCUOQG-KRWDZBQOSA-N 0 1 429.473 2.633 50 5 IFBAMN COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1OC ZINC000032854561 556432684 /nfs/dbraw/zinc/43/26/84/556432684.db2.gz KDIBCXRDZCUOQG-QGZVFWFLSA-N 0 1 429.473 2.633 50 5 IFBAMN Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248108318 556662973 /nfs/dbraw/zinc/66/29/73/556662973.db2.gz MJFBFVYLUHLRPZ-LYXWCMDISA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248108325 556663005 /nfs/dbraw/zinc/66/30/05/556663005.db2.gz MJFBFVYLUHLRPZ-RAZUEPIFSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248342357 556681212 /nfs/dbraw/zinc/68/12/12/556681212.db2.gz XXWJWFMHFBTDCO-GSRZOBFVSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000103534773 557439281 /nfs/dbraw/zinc/43/92/81/557439281.db2.gz PNZBCPISBINHIY-FVJVTNMWSA-N 0 1 446.463 2.643 50 5 IFBAMN COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000004066024 562941474 /nfs/dbraw/zinc/94/14/74/562941474.db2.gz HLJACWICPMCAEP-GOSISDBHSA-N 0 1 449.529 2.646 50 5 IFBAMN Cc1nc(CN(C)C(=O)CNC(=O)c2ccc(F)c(F)c2)[nH]c1-c1cccc([N+](=O)[O-])c1 ZINC000089547802 568937091 /nfs/dbraw/zinc/93/70/91/568937091.db2.gz UBFVJIMLOHUOGL-UHFFFAOYSA-N 0 1 443.410 2.960 50 5 IFBAMN CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(O)c12 ZINC000016682625 568937600 /nfs/dbraw/zinc/93/76/00/568937600.db2.gz KMWBBQOLMNGCIL-RDJZCZTQSA-N 0 1 442.815 2.546 50 5 IFBAMN Cc1c(NC(=O)CCN2CCC(NS(=O)(=O)c3ccccc3)CC2)cccc1[N+](=O)[O-] ZINC000025051461 557856869 /nfs/dbraw/zinc/85/68/69/557856869.db2.gz JTNYOXRGPAZTPZ-UHFFFAOYSA-N 0 1 446.529 2.675 50 5 IFBAMN COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN1CCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000006191405 562946515 /nfs/dbraw/zinc/94/65/15/562946515.db2.gz LSDQSMRWLYTOOD-GOSISDBHSA-N 0 1 449.529 2.564 50 5 IFBAMN CN(C)CCNS(=O)(=O)c1ccc(NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1 ZINC000015208692 568732181 /nfs/dbraw/zinc/73/21/81/568732181.db2.gz OWONIZKQOSGPDV-UHFFFAOYSA-N 0 1 431.518 2.571 50 5 IFBAMN Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000002452727 569305317 /nfs/dbraw/zinc/30/53/17/569305317.db2.gz MJFBFVYLUHLRPZ-YDLHNXBPSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1ccc(Oc2cccc(C(N)=O)c2)nc1 ZINC000058162217 569449133 /nfs/dbraw/zinc/44/91/33/569449133.db2.gz KFTXATPSIORLRA-UHFFFAOYSA-N 0 1 428.426 2.990 50 5 IFBAMN CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000245246491 569501150 /nfs/dbraw/zinc/50/11/50/569501150.db2.gz MUDFLOGWSRAWHE-LYXWCMDISA-N 0 1 446.463 2.588 50 5 IFBAMN Cc1nn(Cc2ccc(C(=O)NCCCN3C[C@H](C)O[C@@H](C)C3)cc2)c(C)c1[N+](=O)[O-] ZINC000023509468 526288575 /nfs/dbraw/zinc/28/85/75/526288575.db2.gz NCOHZHKQIDEIJP-HOTGVXAUSA-N 0 1 429.521 2.686 50 5 IFBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248342358 556681313 /nfs/dbraw/zinc/68/13/13/556681313.db2.gz XXWJWFMHFBTDCO-XMODTWTHSA-N 0 1 446.463 2.643 50 5 IFBAMN O=C1NC(=S)N(c2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCC[C@H]12 ZINC000247356807 557009437 /nfs/dbraw/zinc/00/94/37/557009437.db2.gz DGZOVTGIRHWQLK-PGRDOPGGSA-N 0 1 436.493 2.944 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCC[N@H+]21 ZINC000106535832 557529862 /nfs/dbraw/zinc/52/98/62/557529862.db2.gz YUSCMPHGYDSGAM-LYXWCMDISA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000106535832 557529866 /nfs/dbraw/zinc/52/98/66/557529866.db2.gz YUSCMPHGYDSGAM-LYXWCMDISA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015989261 568861892 /nfs/dbraw/zinc/86/18/92/568861892.db2.gz VTQUSRNWSGYSPE-QLBZUPSYSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016000289 568862256 /nfs/dbraw/zinc/86/22/56/568862256.db2.gz KXONZDYINQEQJK-LUCIHVKJSA-N 0 1 446.463 2.643 50 5 IFBAMN CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016010220 568862691 /nfs/dbraw/zinc/86/26/91/568862691.db2.gz YZHAQZXTTRKELF-CMCWBKRRSA-N 0 1 446.463 2.588 50 5 IFBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035830083 568928020 /nfs/dbraw/zinc/92/80/20/568928020.db2.gz WAPMDJIAMPNFDS-ZHNFZGJGSA-N 0 1 446.463 2.643 50 5 IFBAMN COc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)N2CCCCC2)cc1 ZINC000057366491 569432290 /nfs/dbraw/zinc/43/22/90/569432290.db2.gz JYYZVRJLRHEDPN-LJQANCHMSA-N 0 1 434.518 2.890 50 5 IFBAMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000008426413 569464077 /nfs/dbraw/zinc/46/40/77/569464077.db2.gz IYTLPDKTHXHMIX-UHFFFAOYSA-N 0 1 439.515 2.879 50 5 IFBAMN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCNC(=O)c1n[nH]c2ccccc21 ZINC000069950336 569525283 /nfs/dbraw/zinc/52/52/83/569525283.db2.gz VBEXZGPDFXGBJT-UHFFFAOYSA-N 0 1 439.475 2.577 50 5 IFBAMN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 ZINC000009356455 569525464 /nfs/dbraw/zinc/52/54/64/569525464.db2.gz DXCMICNGJXAFSE-UHFFFAOYSA-N 0 1 435.458 2.649 50 5 IFBAMN O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000006229111 193892605 /nfs/dbraw/zinc/89/26/05/193892605.db2.gz FZVPGYMVAKRTEO-IZZDOVSWSA-N 0 1 425.426 2.838 50 5 IFBAMN COc1ccc(-c2n[nH]c(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)n2)cc1 ZINC000017180331 523180892 /nfs/dbraw/zinc/18/08/92/523180892.db2.gz NKSGVTONPXWLRR-HNNXBMFYSA-N 0 1 425.426 2.813 50 5 IFBAMN CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000097165574 556994734 /nfs/dbraw/zinc/99/47/34/556994734.db2.gz FTZUHVNKTWQLHM-IAGOWNOFSA-N 0 1 427.523 2.794 50 5 IFBAMN CN1CCN(c2ccc(CNC(=O)Cn3c4ccccc4c(=O)c4ccccc43)cn2)CC1 ZINC000024505806 557149159 /nfs/dbraw/zinc/14/91/59/557149159.db2.gz KFSZZLKEPCBCDA-UHFFFAOYSA-N 0 1 441.535 2.618 50 5 IFBAMN Cc1ccc(N(C[C@@H](O)CN2CCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000006034750 562945941 /nfs/dbraw/zinc/94/59/41/562945941.db2.gz DVXSEOGOURDSAQ-IBGZPJMESA-N 0 1 433.530 2.945 50 5 IFBAMN Cc1ccc(N(C[C@H](O)CN2CCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000006034747 562945943 /nfs/dbraw/zinc/94/59/43/562945943.db2.gz DVXSEOGOURDSAQ-LJQANCHMSA-N 0 1 433.530 2.945 50 5 IFBAMN Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000006078824 562946168 /nfs/dbraw/zinc/94/61/68/562946168.db2.gz QHASTYWKKINDCF-FQEVSTJZSA-N 0 1 433.530 2.945 50 5 IFBAMN Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000006078822 562946174 /nfs/dbraw/zinc/94/61/74/562946174.db2.gz QHASTYWKKINDCF-HXUWFJFHSA-N 0 1 433.530 2.945 50 5 IFBAMN CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@H]2C1 ZINC000249684696 569155451 /nfs/dbraw/zinc/15/54/51/569155451.db2.gz DYCVVCHUXHNSEM-AUSIDOKSSA-N 0 1 449.467 2.771 50 5 IFBAMN CC(C)OCCCNC(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000012466362 519763786 /nfs/dbraw/zinc/76/37/86/519763786.db2.gz CEGFZGNVRFUVJU-GOSISDBHSA-N 0 1 435.864 2.765 50 5 IFBAMN Cc1ccc(N(C[C@@H](O)CN2CCCCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000022170569 556577888 /nfs/dbraw/zinc/57/78/88/556577888.db2.gz TUMHZWYHSGFAJM-FQEVSTJZSA-N 0 1 433.530 2.945 50 5 IFBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000033019100 556665784 /nfs/dbraw/zinc/66/57/84/556665784.db2.gz DHIQTOGNLMDXKF-HUUCEWRRSA-N 0 1 433.486 2.953 50 5 IFBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000033019101 556665797 /nfs/dbraw/zinc/66/57/97/556665797.db2.gz DHIQTOGNLMDXKF-GASCZTMLSA-N 0 1 433.486 2.953 50 5 IFBAMN Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000023654323 557103465 /nfs/dbraw/zinc/10/34/65/557103465.db2.gz LUVMYRNTCBWFDY-UHFFFAOYSA-N 0 1 439.516 2.744 50 5 IFBAMN O=C(NCc1ccccn1)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000000819465 557262685 /nfs/dbraw/zinc/26/26/85/557262685.db2.gz HJWQKCBCLUPBPS-SFHVURJKSA-N 0 1 426.816 2.545 50 5 IFBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000102815901 557393471 /nfs/dbraw/zinc/39/34/71/557393471.db2.gz DFFPYYJAFMBLNB-FLFXDLLNSA-N 0 1 446.463 2.643 50 5 IFBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1 ZINC000009714617 562975796 /nfs/dbraw/zinc/97/57/96/562975796.db2.gz MJQDNMUTBKUFKF-UHFFFAOYSA-N 0 1 441.469 2.689 50 5 IFBAMN COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC[C@@H]2CCCO2)c1 ZINC000013153410 562985589 /nfs/dbraw/zinc/98/55/89/562985589.db2.gz CUZXYDBOYIURJR-KRWDZBQOSA-N 0 1 428.445 2.563 50 5 IFBAMN Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016000288 568862081 /nfs/dbraw/zinc/86/20/81/568862081.db2.gz KXONZDYINQEQJK-UAKAABGRSA-N 0 1 446.463 2.643 50 5 IFBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N1c1ccc(F)cc1 ZINC000230055215 569419681 /nfs/dbraw/zinc/41/96/81/569419681.db2.gz JFSQCMFCQWCEPE-LAUBAEHRSA-N 0 1 440.387 2.605 50 5 IFBAMN CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2OC)CC1 ZINC000012525798 519860094 /nfs/dbraw/zinc/86/00/94/519860094.db2.gz YNJWYAIWAMDANN-UHFFFAOYSA-N 0 1 434.518 2.936 50 5 IFBAMN Cc1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2NCCO)ccc1Br ZINC000012771890 525420655 /nfs/dbraw/zinc/42/06/55/525420655.db2.gz FIASFVYVMBJBLH-UHFFFAOYSA-N 0 1 430.280 2.871 50 5 IFBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035843249 525590368 /nfs/dbraw/zinc/59/03/68/525590368.db2.gz XXWJWFMHFBTDCO-FLFXDLLNSA-N 0 1 446.463 2.643 50 5 IFBAMN CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@@H]2C1 ZINC000033821819 556637917 /nfs/dbraw/zinc/63/79/17/556637917.db2.gz DYCVVCHUXHNSEM-WMZHIEFXSA-N 0 1 449.467 2.771 50 5 IFBAMN O=C(NCc1ccccn1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000000819464 557262616 /nfs/dbraw/zinc/26/26/16/557262616.db2.gz HJWQKCBCLUPBPS-GOSISDBHSA-N 0 1 426.816 2.545 50 5 IFBAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1 ZINC000009714615 562975822 /nfs/dbraw/zinc/97/58/22/562975822.db2.gz XQQABXNVCFXJIO-UHFFFAOYSA-N 0 1 441.469 2.689 50 5 IFBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015990265 568861855 /nfs/dbraw/zinc/86/18/55/568861855.db2.gz WAPMDJIAMPNFDS-QLBZUPSYSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000089646988 569160483 /nfs/dbraw/zinc/16/04/83/569160483.db2.gz LIDXLFMRYRCPJH-UHFFFAOYSA-N 0 1 439.515 2.879 50 5 IFBAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c1 ZINC000009714654 132237214 /nfs/dbraw/zinc/23/72/14/132237214.db2.gz NJICTOOEUDHISM-UHFFFAOYSA-N 0 1 441.469 2.689 50 5 IFBAMN CCOc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2NCCO)cc1OCC ZINC000022990063 521210344 /nfs/dbraw/zinc/21/03/44/521210344.db2.gz AAHYLEXKWOQWOT-UHFFFAOYSA-N 0 1 425.463 2.597 50 5 IFBAMN O=[N+]([O-])c1ccc(Sc2nc(-c3ccncc3)n[nH]2)c(S(=O)(=O)N2CCCC2)c1 ZINC000012785962 527377035 /nfs/dbraw/zinc/37/70/35/527377035.db2.gz AJOFXWTVJSSFSY-UHFFFAOYSA-N 0 1 432.487 2.711 50 5 IFBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248006580 556655828 /nfs/dbraw/zinc/65/58/28/556655828.db2.gz WAPMDJIAMPNFDS-OKFYXZINSA-N 0 1 446.463 2.643 50 5 IFBAMN CCOC(=O)C1C(COC(=O)c2cccc([N+](=O)[O-])c2C)=NC(=O)N[C@H]1c1ccccc1 ZINC000011004085 557238430 /nfs/dbraw/zinc/23/84/30/557238430.db2.gz FYLKKWGOMRRHNC-IBGZPJMESA-N 0 1 439.424 2.931 50 5 IFBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000033019105 557320977 /nfs/dbraw/zinc/32/09/77/557320977.db2.gz DHIQTOGNLMDXKF-GJZGRUSLSA-N 0 1 433.486 2.953 50 5 IFBAMN Cc1nn(Cc2ccc(C(=O)NCCCN3C[C@@H](C)O[C@H](C)C3)cc2)c(C)c1[N+](=O)[O-] ZINC000023509463 557364691 /nfs/dbraw/zinc/36/46/91/557364691.db2.gz NCOHZHKQIDEIJP-HZPDHXFCSA-N 0 1 429.521 2.686 50 5 IFBAMN Cn1ccnc1Sc1ccc([C@@H]2NS(=O)(=O)N=C3CCCCCN32)cc1[N+](=O)[O-] ZINC000005980292 568739715 /nfs/dbraw/zinc/73/97/15/568739715.db2.gz MJKYQWGTFXBDDM-MRXNPFEDSA-N 0 1 436.519 2.601 50 5 IFBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015996104 568861921 /nfs/dbraw/zinc/86/19/21/568861921.db2.gz IHHBCBQHEQVUOZ-CMCWBKRRSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016000209 568862051 /nfs/dbraw/zinc/86/20/51/568862051.db2.gz XXWJWFMHFBTDCO-UAKAABGRSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000138071620 568928491 /nfs/dbraw/zinc/92/84/91/568928491.db2.gz KXONZDYINQEQJK-IPRDPGLQSA-N 0 1 446.463 2.643 50 5 IFBAMN CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000138103361 568930785 /nfs/dbraw/zinc/93/07/85/568930785.db2.gz HYDLLJOQCTWYSF-YDLHNXBPSA-N 0 1 446.463 2.588 50 5 IFBAMN COc1ccc(-c2n[nH]c(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)n2)cc1 ZINC000096299651 569392057 /nfs/dbraw/zinc/39/20/57/569392057.db2.gz NKSGVTONPXWLRR-OAHLLOKOSA-N 0 1 425.426 2.813 50 5 IFBAMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000009877269 132330765 /nfs/dbraw/zinc/33/07/65/132330765.db2.gz HXOMCIVQSWBVNL-UHFFFAOYSA-N 0 1 427.866 2.894 50 5 IFBAMN CCOc1ccc(NS(=O)(=O)c2cn(CC(=O)OC)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000020762277 521134776 /nfs/dbraw/zinc/13/47/76/521134776.db2.gz ISIYMECDMUMJFE-UHFFFAOYSA-N 0 1 433.442 2.922 50 5 IFBAMN O=C1N=NC(SCc2nc(COc3ccc([N+](=O)[O-])cc3)no2)N1Cc1ccco1 ZINC000012340630 527374297 /nfs/dbraw/zinc/37/42/97/527374297.db2.gz WVQMBVOWTNCUFB-UHFFFAOYSA-N 0 1 430.402 2.788 50 5 IFBAMN O=C(NC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104914840 557464822 /nfs/dbraw/zinc/46/48/22/557464822.db2.gz LYGGWTRKOYSFNT-JTHBVZDNSA-N 0 1 436.512 2.615 50 5 IFBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000001131476 568661534 /nfs/dbraw/zinc/66/15/34/568661534.db2.gz BFVPZTQRLPKZBW-UHFFFAOYSA-N 0 1 425.488 2.570 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016013063 568862544 /nfs/dbraw/zinc/86/25/44/568862544.db2.gz PNZBCPISBINHIY-UAKAABGRSA-N 0 1 446.463 2.643 50 5 IFBAMN CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009906231 569298478 /nfs/dbraw/zinc/29/84/78/569298478.db2.gz AMVCTUFIOYNMJY-UHFFFAOYSA-N 0 1 427.504 2.735 50 5 IFBAMN COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000004013148 569458157 /nfs/dbraw/zinc/45/81/57/569458157.db2.gz YMIWWZYIUKWVDW-UHFFFAOYSA-N 0 1 428.806 2.622 50 5 IFBAMN CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1 ZINC000012748758 519979159 /nfs/dbraw/zinc/97/91/59/519979159.db2.gz RKDKCRCYRLMYPC-UHFFFAOYSA-N 0 1 427.504 2.701 50 5 IFBAMN CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)cc1 ZINC000012816221 520053548 /nfs/dbraw/zinc/05/35/48/520053548.db2.gz DPCKXPCLUUVRRY-UHFFFAOYSA-N 0 1 433.895 2.656 50 5 IFBAMN COc1c2c(cc3c1[C@@H](Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N(C)CC3)OCO2 ZINC000070672294 521889041 /nfs/dbraw/zinc/88/90/41/521889041.db2.gz JLAHHIWZGARIGP-OAHLLOKOSA-N 0 1 446.372 2.920 50 5 IFBAMN COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1 ZINC000035830495 524109721 /nfs/dbraw/zinc/10/97/21/524109721.db2.gz BYYHLKGUJXORNS-GOSISDBHSA-N 0 1 443.412 2.689 50 5 IFBAMN O=[N+]([O-])c1ccc(Sc2nc(-c3ccccc3)n[nH]2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012765388 527376774 /nfs/dbraw/zinc/37/67/74/527376774.db2.gz HDFDYDFMYQILMM-UHFFFAOYSA-N 0 1 447.498 2.552 50 5 IFBAMN Cc1ccc(N(C[C@H](O)CN2CCCCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000022170571 556577851 /nfs/dbraw/zinc/57/78/51/556577851.db2.gz TUMHZWYHSGFAJM-HXUWFJFHSA-N 0 1 433.530 2.945 50 5 IFBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248128208 556667877 /nfs/dbraw/zinc/66/78/77/556667877.db2.gz VTQUSRNWSGYSPE-OKFYXZINSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248342821 556681144 /nfs/dbraw/zinc/68/11/44/556681144.db2.gz YUSCMPHGYDSGAM-RAZUEPIFSA-N 0 1 446.463 2.643 50 5 IFBAMN COc1ccc(C(=O)Nc2c(N)nc(SCc3cccc([N+](=O)[O-])c3)[nH]c2=O)cc1 ZINC000011612406 557208559 /nfs/dbraw/zinc/20/85/59/557208559.db2.gz WVJVQRSSRJNOTG-UHFFFAOYSA-N 0 1 427.442 2.814 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000106535272 557530095 /nfs/dbraw/zinc/53/00/95/557530095.db2.gz PNZBCPISBINHIY-RAZUEPIFSA-N 0 1 446.463 2.643 50 5 IFBAMN COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC[C@H]2CCCO2)c1 ZINC000013153411 562985593 /nfs/dbraw/zinc/98/55/93/562985593.db2.gz CUZXYDBOYIURJR-QGZVFWFLSA-N 0 1 428.445 2.563 50 5 IFBAMN Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000034799051 568738198 /nfs/dbraw/zinc/73/81/98/568738198.db2.gz MJFBFVYLUHLRPZ-FVJVTNMWSA-N 0 1 446.463 2.643 50 5 IFBAMN CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016012520 568862592 /nfs/dbraw/zinc/86/25/92/568862592.db2.gz MUDFLOGWSRAWHE-UAKAABGRSA-N 0 1 446.463 2.588 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000138126613 568931266 /nfs/dbraw/zinc/93/12/66/568931266.db2.gz PNZBCPISBINHIY-YDLHNXBPSA-N 0 1 446.463 2.643 50 5 IFBAMN O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000169679120 568990147 /nfs/dbraw/zinc/99/01/47/568990147.db2.gz LYGGWTRKOYSFNT-GGAORHGYSA-N 0 1 436.512 2.615 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000002196878 569191350 /nfs/dbraw/zinc/19/13/50/569191350.db2.gz YUSCMPHGYDSGAM-YDLHNXBPSA-N 0 1 446.463 2.643 50 5 IFBAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000002729127 569418018 /nfs/dbraw/zinc/41/80/18/569418018.db2.gz QIVZBFXSMXEMCV-UHFFFAOYSA-N 0 1 427.442 2.675 50 5 IFBAMN O=C(CCN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccc(N2CCOCC2)cc1 ZINC000030912037 569450796 /nfs/dbraw/zinc/45/07/96/569450796.db2.gz PTGMMLMCAGSCTK-UHFFFAOYSA-N 0 1 439.516 2.582 50 5 IFBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000009332535 569523036 /nfs/dbraw/zinc/52/30/36/569523036.db2.gz YUSCMPHGYDSGAM-FVJVTNMWSA-N 0 1 446.463 2.643 50 5 IFBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1 ZINC000009714655 132237167 /nfs/dbraw/zinc/23/71/67/132237167.db2.gz MQWSDSQZXGMQKT-UHFFFAOYSA-N 0 1 441.469 2.689 50 5 IFBAMN CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000009907987 132331459 /nfs/dbraw/zinc/33/14/59/132331459.db2.gz WUOXQUCSHHBQPB-UHFFFAOYSA-N 0 1 442.472 2.541 50 5 IFBAMN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000035894510 523355621 /nfs/dbraw/zinc/35/56/21/523355621.db2.gz ZKTKFFXRIBTPEK-FYYLOGMGSA-N 0 1 438.528 2.611 50 5 IFBAMN Cc1nn(Cc2ccc(C(=O)NCCCN3C[C@@H](C)O[C@@H](C)C3)cc2)c(C)c1[N+](=O)[O-] ZINC000023509465 557364569 /nfs/dbraw/zinc/36/45/69/557364569.db2.gz NCOHZHKQIDEIJP-IYBDPMFKSA-N 0 1 429.521 2.686 50 5 IFBAMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1N1CCC[C@@H](O)C1 ZINC000023990893 557390226 /nfs/dbraw/zinc/39/02/26/557390226.db2.gz USLNVJDLHADMQL-GFCCVEGCSA-N 0 1 443.428 2.958 50 5 IFBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccc(F)cc1 ZINC000229904613 557833898 /nfs/dbraw/zinc/83/38/98/557833898.db2.gz ZIEYAEJTWWFULE-AVRDEDQJSA-N 0 1 438.415 2.918 50 5 IFBAMN COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1CCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000006191406 562946520 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