smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cccs1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001301921 551638179 /nfs/dbraw/zinc/63/81/79/551638179.db2.gz ITCOWSBAYTXBHQ-ANOKCIKSSA-N 0 3 547.592 5.512 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000001815394 551707302 /nfs/dbraw/zinc/70/73/02/551707302.db2.gz BFUMWFUBEKUPJU-CCDWMCETSA-N 0 3 584.799 6.866 50 5 KKBAHN Cc1ccc(N(C[C@@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001843735 551714495 /nfs/dbraw/zinc/71/44/95/551714495.db2.gz RLJSEVUAYWBNDD-LJAQVGFWSA-N 0 3 545.661 5.162 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000002220835 551795975 /nfs/dbraw/zinc/79/59/75/551795975.db2.gz ACWZLUCEXNVHEH-DSNGMDLFSA-N 0 3 531.977 6.028 50 5 KKBAHN CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002228318 551797078 /nfs/dbraw/zinc/79/70/78/551797078.db2.gz OUQAJQQSRWOPBH-JOCHJYFZSA-N 0 3 527.514 5.237 50 5 KKBAHN CC(C)(C)C(=O)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009009574 553199292 /nfs/dbraw/zinc/19/92/92/553199292.db2.gz JWJMOAGUGRHVMR-ZGQJUUMOSA-N 0 3 521.573 5.183 50 5 KKBAHN Cc1ccccc1[C@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698825 553991647 /nfs/dbraw/zinc/99/16/47/553991647.db2.gz GZBBTYYYXIUHPN-VIZCGCQYSA-N 0 3 529.656 6.733 50 5 KKBAHN COc1cccc([C@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698911 553991898 /nfs/dbraw/zinc/99/18/98/553991898.db2.gz RJPZXANHKCIOCJ-LEAFIULHSA-N 0 3 519.617 5.757 50 5 KKBAHN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCCN1CCCC1 ZINC000035872630 554087249 /nfs/dbraw/zinc/08/72/49/554087249.db2.gz CJKPVJWYWHGTGM-SANMLTNESA-N 0 3 514.601 5.471 50 5 KKBAHN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCCN1CCCCC1 ZINC000035872583 554087339 /nfs/dbraw/zinc/08/73/39/554087339.db2.gz MWJIZYZQCYNQRV-HHHXNRCGSA-N 0 3 528.628 5.861 50 5 KKBAHN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000101095159 554584220 /nfs/dbraw/zinc/58/42/20/554584220.db2.gz WMZUMKLGYFTYLW-JVPIYLDOSA-N 0 3 535.600 5.492 50 5 KKBAHN Cc1ccc(CSc2nnc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C3c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000101349386 554737817 /nfs/dbraw/zinc/73/78/17/554737817.db2.gz CAQXGYYPPQNJMD-QHCPKHFHSA-N 0 3 556.625 6.212 50 5 KKBAHN Cc1ccc(S(=O)(=O)N[C@@H](c2c3ccccc3cc3ccccc32)[C@@H](N)c2c3ccccc3cc3ccccc32)cc1 ZINC000101772726 554837669 /nfs/dbraw/zinc/83/76/69/554837669.db2.gz NUBJNKYOQBGKPS-BCRBLDSWSA-N 0 3 566.726 8.327 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102748482 555042591 /nfs/dbraw/zinc/04/25/91/555042591.db2.gz VFDJNELIPCLBFQ-ISJGIBHGSA-N 0 3 550.354 6.213 50 5 KKBAHN Cc1ccc(N2C(=O)C3ON(c4ccc([N+](=O)[O-])cc4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000102754532 555046346 /nfs/dbraw/zinc/04/63/46/555046346.db2.gz WHORAWYKUZATPJ-JCYYIGJDSA-N 0 3 549.539 5.174 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000102887211 555118590 /nfs/dbraw/zinc/11/85/90/555118590.db2.gz PQIBSHXKQSCGPU-UUQNIDNHSA-N 0 3 559.553 5.590 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059199 571372087 /nfs/dbraw/zinc/37/20/87/571372087.db2.gz BSYIHBQFXRTASG-NLDZOOGBSA-N 0 3 579.565 5.182 50 5 KKBAHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000106021084 571410896 /nfs/dbraw/zinc/41/08/96/571410896.db2.gz PXYSLKZLVKDHQE-MPFGFTFXSA-N 0 3 579.565 5.264 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000137835674 571450575 /nfs/dbraw/zinc/45/05/75/571450575.db2.gz DWUDWRLVTZJRNQ-ISJGIBHGSA-N 0 3 515.909 5.559 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000227009885 572146823 /nfs/dbraw/zinc/14/68/23/572146823.db2.gz KCQXYCBKGSSDBT-OIFRRMEBSA-N 0 3 629.647 5.202 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000227024120 572147267 /nfs/dbraw/zinc/14/72/67/572147267.db2.gz LEVZZQYMTBONFN-ZONZVBGPSA-N 0 3 569.957 5.519 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227072638 572148757 /nfs/dbraw/zinc/14/87/57/572148757.db2.gz ODVUFQBIYPEETO-ZGIBFIJWSA-N 0 3 579.565 5.182 50 5 KKBAHN CC(C)(C)C(=O)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000229600336 572155180 /nfs/dbraw/zinc/15/51/80/572155180.db2.gz JWJMOAGUGRHVMR-XZSHTLEFSA-N 0 3 521.573 5.183 50 5 KKBAHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@H]2C1=O ZINC000245328710 572235271 /nfs/dbraw/zinc/23/52/71/572235271.db2.gz WUEIGWUXFIVMAO-JCYYIGJDSA-N 0 3 549.539 5.174 50 5 KKBAHN Cc1ccccc1[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000248070688 572253101 /nfs/dbraw/zinc/25/31/01/572253101.db2.gz GZBBTYYYXIUHPN-FREGXXQWSA-N 0 3 529.656 6.733 50 5 KKBAHN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000248337237 572258326 /nfs/dbraw/zinc/25/83/26/572258326.db2.gz PPCVFMUUBPASDY-WPQKMFINSA-N 0 3 561.619 5.903 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000001317212 551640720 /nfs/dbraw/zinc/64/07/20/551640720.db2.gz VFDJNELIPCLBFQ-UBFVSLLYSA-N 0 3 550.354 6.213 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccccc1 ZINC000013770164 553489354 /nfs/dbraw/zinc/48/93/54/553489354.db2.gz DWUDWRLVTZJRNQ-UBFVSLLYSA-N 0 3 515.909 5.559 50 5 KKBAHN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCCN1CCCC1 ZINC000035872581 554087269 /nfs/dbraw/zinc/08/72/69/554087269.db2.gz NZOFNYLWVYTALK-AREMUKBSSA-N 0 3 514.601 5.471 50 5 KKBAHN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCCN1CCCC1 ZINC000035872631 554087387 /nfs/dbraw/zinc/08/73/87/554087387.db2.gz CJKPVJWYWHGTGM-AREMUKBSSA-N 0 3 514.601 5.471 50 5 KKBAHN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000102560667 554967909 /nfs/dbraw/zinc/96/79/09/554967909.db2.gz PPCVFMUUBPASDY-QODLHPCFSA-N 0 3 561.619 5.903 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000102744240 555035483 /nfs/dbraw/zinc/03/54/83/555035483.db2.gz WEYAEDVRPLAJQN-DSNGMDLFSA-N 0 3 534.355 6.106 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000102887741 555119895 /nfs/dbraw/zinc/11/98/95/555119895.db2.gz QBNRBOVWXWPHPX-UUQNIDNHSA-N 0 3 559.553 5.590 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@H]3C2=O)cc1 ZINC000102974280 555184076 /nfs/dbraw/zinc/18/40/76/555184076.db2.gz XFILOKFZRPTWTH-WRVRXEDSSA-N 0 3 623.662 6.412 50 5 KKBAHN COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1cccc([N+](=O)[O-])c1 ZINC000106018392 571410549 /nfs/dbraw/zinc/41/05/49/571410549.db2.gz ZTBXZOFYYWFZSK-YPAWHYETSA-N 0 3 558.772 5.070 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000227024110 572147302 /nfs/dbraw/zinc/14/73/02/572147302.db2.gz LEVZZQYMTBONFN-OYUWMTPXSA-N 0 3 569.957 5.519 50 5 KKBAHN CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000229887059 572165045 /nfs/dbraw/zinc/16/50/45/572165045.db2.gz FVWZUVLOVQAJFF-RBZQAINGSA-N 0 3 507.930 5.088 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1 ZINC000229887059 572165049 /nfs/dbraw/zinc/16/50/49/572165049.db2.gz FVWZUVLOVQAJFF-RBZQAINGSA-N 0 3 507.930 5.088 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@@H]3C2=O)cc1 ZINC000229945608 572172320 /nfs/dbraw/zinc/17/23/20/572172320.db2.gz XSUMLPOZXOCJPB-UPRLRBBYSA-N 0 3 555.612 6.163 50 5 KKBAHN CCOC(=O)c1sc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)c(C(=O)OC)c1C ZINC000229957251 572174049 /nfs/dbraw/zinc/17/40/49/572174049.db2.gz FXZOKGRNFKHJRE-UPRLRBBYSA-N 0 3 715.693 5.207 50 5 KKBAHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000229968531 572175447 /nfs/dbraw/zinc/17/54/47/572175447.db2.gz NDDWDIUNRULTLD-BHDDXSALSA-N 0 3 555.996 5.154 50 5 KKBAHN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC([N+](=O)[O-])[C@@]2(Cl)C1 ZINC000257348727 572321316 /nfs/dbraw/zinc/32/13/16/572321316.db2.gz IEVVBUBYACFXQB-BDLIGCCJSA-N 0 3 510.159 7.656 50 5 KKBAHN Cc1ccc(N(C[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001843730 551714520 /nfs/dbraw/zinc/71/45/20/551714520.db2.gz RLJSEVUAYWBNDD-GDLZYMKVSA-N 0 3 545.661 5.162 50 5 KKBAHN CC(C)(C)C(=O)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009009576 553199478 /nfs/dbraw/zinc/19/94/78/553199478.db2.gz JWJMOAGUGRHVMR-SQRAXXTESA-N 0 3 521.573 5.183 50 5 KKBAHN COc1ccc(Nc2c3cc(NC(=O)Cn4nc([N+](=O)[O-])c(Cl)c4C)ccc3nc3c2CCCC3)cc1OC ZINC000033356868 553945152 /nfs/dbraw/zinc/94/51/52/553945152.db2.gz WHPNTWGYNJFGEE-UHFFFAOYSA-N 0 3 551.003 5.580 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000102877141 555106719 /nfs/dbraw/zinc/10/67/19/555106719.db2.gz FHJDUXIIMCMZBY-PFBJBMPXSA-N 0 3 604.402 6.172 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102890790 555126117 /nfs/dbraw/zinc/12/61/17/555126117.db2.gz BVDAAQKWCKLXRL-FCEKVYKBSA-N 0 3 583.528 5.013 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102890795 555126242 /nfs/dbraw/zinc/12/62/42/555126242.db2.gz BVDAAQKWCKLXRL-IARZGTGTSA-N 0 3 583.528 5.013 50 5 KKBAHN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NC1CCN(Cc2ccccc2)CC1 ZINC000103192867 555334118 /nfs/dbraw/zinc/33/41/18/555334118.db2.gz KECDGCKGAILXJE-YTTGMZPUSA-N 0 3 572.709 6.901 50 5 KKBAHN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NC1CCN(Cc2ccccc2)CC1 ZINC000103192870 555334127 /nfs/dbraw/zinc/33/41/27/555334127.db2.gz KECDGCKGAILXJE-JGCGQSQUSA-N 0 3 572.709 6.901 50 5 KKBAHN CC(C)N(C[C@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103435277 555417720 /nfs/dbraw/zinc/41/77/20/555417720.db2.gz BZFAXROOJHIOOQ-ZEQKJWHPSA-N 0 3 543.561 6.519 50 5 KKBAHN O=C(c1cccs1)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 ZINC000103557450 555446952 /nfs/dbraw/zinc/44/69/52/555446952.db2.gz HNXUXIGIRRUIAS-OVDFTCDZSA-N 0 3 547.592 5.512 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000106015731 571410366 /nfs/dbraw/zinc/41/03/66/571410366.db2.gz ZOBFGCHQGWUOAD-OYUWMTPXSA-N 0 3 606.012 5.067 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106020937 571410933 /nfs/dbraw/zinc/41/09/33/571410933.db2.gz BBUWHNWAKLCWMN-ZONZVBGPSA-N 0 3 569.957 5.519 50 5 KKBAHN CCOC(=O)c1sc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)c(C(=O)OC)c1C ZINC000150657831 571527220 /nfs/dbraw/zinc/52/72/20/571527220.db2.gz FXZOKGRNFKHJRE-OZNIXHKMSA-N 0 3 715.693 5.207 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000227066140 572149064 /nfs/dbraw/zinc/14/90/64/572149064.db2.gz WEYAEDVRPLAJQN-CCDWMCETSA-N 0 3 534.355 6.106 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000227234316 572151767 /nfs/dbraw/zinc/15/17/67/572151767.db2.gz XPVKFGFAWTVPEG-CCDWMCETSA-N 0 3 534.355 6.106 50 5 KKBAHN CCCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000230004804 572177875 /nfs/dbraw/zinc/17/78/75/572177875.db2.gz WNUSWKUQRMNRRP-OYUWMTPXSA-N 0 3 515.566 5.605 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000245246400 572219279 /nfs/dbraw/zinc/21/92/79/572219279.db2.gz KNSZFXQHZICIMJ-ZXHXWWIOSA-N 0 3 589.670 5.645 50 5 KKBAHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000245246864 572220338 /nfs/dbraw/zinc/22/03/38/572220338.db2.gz PXYSLKZLVKDHQE-SSBOKUKZSA-N 0 3 579.565 5.264 50 5 KKBAHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000245247828 572221111 /nfs/dbraw/zinc/22/11/11/572221111.db2.gz YAXQSZGROMJYRA-DNVJHFABSA-N 0 3 528.348 5.351 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247333556 572241653 /nfs/dbraw/zinc/24/16/53/572241653.db2.gz PQIBSHXKQSCGPU-YGGCMVMVSA-N 0 3 559.553 5.590 50 5 KKBAHN CC(C)(C)C(=O)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000248253455 572257220 /nfs/dbraw/zinc/25/72/20/572257220.db2.gz JWJMOAGUGRHVMR-PCEYSVKOSA-N 0 3 521.573 5.183 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000248263261 572257504 /nfs/dbraw/zinc/25/75/04/572257504.db2.gz NFHSKALYPBNTGN-YENKVUBUSA-N 0 3 549.627 5.882 50 5 KKBAHN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000248337235 572258317 /nfs/dbraw/zinc/25/83/17/572258317.db2.gz PPCVFMUUBPASDY-CKXMCULTSA-N 0 3 561.619 5.903 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001316318 551640797 /nfs/dbraw/zinc/64/07/97/551640797.db2.gz PQIBSHXKQSCGPU-NBJHOTSESA-N 0 3 559.553 5.590 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccccc1 ZINC000013776666 553490046 /nfs/dbraw/zinc/49/00/46/553490046.db2.gz ZKZRMTNQMHPEDV-UBFVSLLYSA-N 0 3 515.909 5.559 50 5 KKBAHN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCCN1CCCC1 ZINC000037381114 554237744 /nfs/dbraw/zinc/23/77/44/554237744.db2.gz KYPSLKHYXRVSJV-HHHXNRCGSA-N 0 3 514.601 5.471 50 5 KKBAHN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCCN1CCCC1 ZINC000037381111 554237777 /nfs/dbraw/zinc/23/77/77/554237777.db2.gz KYPSLKHYXRVSJV-MHZLTWQESA-N 0 3 514.601 5.471 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101076346 554577831 /nfs/dbraw/zinc/57/78/31/554577831.db2.gz VQGSKWNCKIQRPO-UBFVSLLYSA-N 0 3 594.805 6.322 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102555174 554964008 /nfs/dbraw/zinc/96/40/08/554964008.db2.gz LEVZZQYMTBONFN-PFBJBMPXSA-N 0 3 569.957 5.519 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102710033 555016070 /nfs/dbraw/zinc/01/60/70/555016070.db2.gz ACWZLUCEXNVHEH-ISJGIBHGSA-N 0 3 531.977 6.028 50 5 KKBAHN CC(C)(C)c1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000102745898 555037969 /nfs/dbraw/zinc/03/79/69/555037969.db2.gz DIIJGUKJVOJOLH-RGSZASNESA-N 0 3 543.620 5.947 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1F ZINC000102754989 555046995 /nfs/dbraw/zinc/04/69/95/555046995.db2.gz NSKVQDNPYBRCIR-QHAWAJNXSA-N 0 3 502.285 5.092 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1 ZINC000102762433 555053146 /nfs/dbraw/zinc/05/31/46/555053146.db2.gz FVWZUVLOVQAJFF-KMDXXIMOSA-N 0 3 507.930 5.088 50 5 KKBAHN Cc1ccccc1[C@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000105042047 571390254 /nfs/dbraw/zinc/39/02/54/571390254.db2.gz GZBBTYYYXIUHPN-YZNIXAGQSA-N 0 3 529.656 6.733 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000136063452 571449198 /nfs/dbraw/zinc/44/91/98/571449198.db2.gz ZKZRMTNQMHPEDV-CCDWMCETSA-N 0 3 515.909 5.559 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000150436886 571496417 /nfs/dbraw/zinc/49/64/17/571496417.db2.gz AZARJFNQYOMLRF-IARZGTGTSA-N 0 3 644.434 5.636 50 5 KKBAHN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150449885 571502174 /nfs/dbraw/zinc/50/21/74/571502174.db2.gz DLKFXFHHWOSJMG-ARNLJNQMSA-N 0 3 652.845 5.015 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000150647295 571525308 /nfs/dbraw/zinc/52/53/08/571525308.db2.gz ZSYZZLHPWWHBHK-CGESLQSVSA-N 0 3 739.803 6.873 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000150655962 571526807 /nfs/dbraw/zinc/52/68/07/571526807.db2.gz AZARJFNQYOMLRF-JCYYIGJDSA-N 0 3 644.434 5.636 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229598274 572155320 /nfs/dbraw/zinc/15/53/20/572155320.db2.gz PQIBSHXKQSCGPU-CILKRHGOSA-N 0 3 559.553 5.590 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000229869390 572163009 /nfs/dbraw/zinc/16/30/09/572163009.db2.gz WHUILLXMHGBPRO-KWXIBIRDSA-N 0 3 650.463 5.176 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000229872937 572163854 /nfs/dbraw/zinc/16/38/54/572163854.db2.gz ZOBFGCHQGWUOAD-KWXIBIRDSA-N 0 3 606.012 5.067 50 5 KKBAHN O=C1[C@@H]2C(=C([O-])N1c1ccccc1I)ON(c1ccccc1)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000229886743 572165295 /nfs/dbraw/zinc/16/52/95/572165295.db2.gz WCMTWYVEPIEPRK-ISJGIBHGSA-N 0 3 623.428 5.979 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccccc1I ZINC000229886743 572165296 /nfs/dbraw/zinc/16/52/96/572165296.db2.gz WCMTWYVEPIEPRK-ISJGIBHGSA-N 0 3 623.428 5.979 50 5 KKBAHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000229923810 572170262 /nfs/dbraw/zinc/17/02/62/572170262.db2.gz YAXQSZGROMJYRA-YTFSRNRJSA-N 0 3 528.348 5.351 50 5 KKBAHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)c1 ZINC000229949323 572172960 /nfs/dbraw/zinc/17/29/60/572172960.db2.gz KEIOUNZRSOINTR-UPRLRBBYSA-N 0 3 549.539 5.174 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4cc(Cl)ccc4Cl)o3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000229948144 572173028 /nfs/dbraw/zinc/17/30/28/572173028.db2.gz UZEJOLNVKPMBNZ-ISJGIBHGSA-N 0 3 550.354 6.213 50 5 KKBAHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@@H]2C1=O ZINC000229953214 572173600 /nfs/dbraw/zinc/17/36/00/572173600.db2.gz WUEIGWUXFIVMAO-UPRLRBBYSA-N 0 3 549.539 5.174 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000245246468 572219454 /nfs/dbraw/zinc/21/94/54/572219454.db2.gz MGXMYFRTHHVETP-DYIKCSJPSA-N 0 3 593.592 5.654 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)cc1 ZINC000245246490 572219853 /nfs/dbraw/zinc/21/98/53/572219853.db2.gz MTYNENLYGAFTQZ-MJSOWUPRSA-N 0 3 623.618 5.663 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@H]3C2=O)cc1 ZINC000245329147 572235591 /nfs/dbraw/zinc/23/55/91/572235591.db2.gz XSUMLPOZXOCJPB-JCYYIGJDSA-N 0 3 555.612 6.163 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000245329495 572236013 /nfs/dbraw/zinc/23/60/13/572236013.db2.gz ZSYZZLHPWWHBHK-IAINETDOSA-N 0 3 739.803 6.873 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000253487468 572290578 /nfs/dbraw/zinc/29/05/78/572290578.db2.gz KSFYBRZTBGDRCL-CILKRHGOSA-N 0 3 575.646 6.211 50 5 KKBAHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000001885422 551725445 /nfs/dbraw/zinc/72/54/45/551725445.db2.gz PXYSLKZLVKDHQE-YTCPBCGMSA-N 0 3 579.565 5.264 50 5 KKBAHN CC1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@H](C(C)(C)C)C3)CC1 ZINC000015946937 553544919 /nfs/dbraw/zinc/54/49/19/553544919.db2.gz YEUBUDIQEBUXRP-IBGZPJMESA-N 0 3 526.703 6.120 50 5 KKBAHN Cc1ccc(N(C[C@@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000028642307 553843299 /nfs/dbraw/zinc/84/32/99/553843299.db2.gz YLOZAUDJNATGCP-NDEPHWFRSA-N 0 3 545.661 5.162 50 5 KKBAHN COc1cccc([C@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698910 553992032 /nfs/dbraw/zinc/99/20/32/553992032.db2.gz RJPZXANHKCIOCJ-LBNVMWSVSA-N 0 3 519.617 5.757 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000101084566 554580307 /nfs/dbraw/zinc/58/03/07/554580307.db2.gz HLZGPFAMGMVLRE-DSNGMDLFSA-N 0 3 560.360 5.668 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102744126 555035303 /nfs/dbraw/zinc/03/53/03/555035303.db2.gz GUCSZVFFEVMVRB-CCDWMCETSA-N 0 3 533.899 5.698 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000102744243 555035500 /nfs/dbraw/zinc/03/55/00/555035500.db2.gz WEYAEDVRPLAJQN-UBFVSLLYSA-N 0 3 534.355 6.106 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102766785 555055463 /nfs/dbraw/zinc/05/54/63/555055463.db2.gz VOSIDTGGCYSXFF-PWRODBHTSA-N 0 3 518.740 5.606 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000102877148 555106696 /nfs/dbraw/zinc/10/66/96/555106696.db2.gz FHJDUXIIMCMZBY-VJGNERBWSA-N 0 3 604.402 6.172 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877567 555107007 /nfs/dbraw/zinc/10/70/07/555107007.db2.gz SUUFERUYZMLAHJ-NLDZOOGBSA-N 0 3 614.010 5.836 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102894972 555133497 /nfs/dbraw/zinc/13/34/97/555133497.db2.gz BWYFQTHFDLOHJB-OLUZHXLYSA-N 0 3 585.572 6.018 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102973819 555183559 /nfs/dbraw/zinc/18/35/59/555183559.db2.gz ODVUFQBIYPEETO-MPFGFTFXSA-N 0 3 579.565 5.182 50 5 KKBAHN CC(C)N(C[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103190179 555333168 /nfs/dbraw/zinc/33/31/68/555333168.db2.gz CTVVXNGNSQZUGW-WNCULLNHSA-N 0 3 543.561 6.519 50 5 KKBAHN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000103552788 555444915 /nfs/dbraw/zinc/44/49/15/555444915.db2.gz WMZUMKLGYFTYLW-ACIRYHQQSA-N 0 3 535.600 5.492 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000106020175 571410904 /nfs/dbraw/zinc/41/09/04/571410904.db2.gz BVDAAQKWCKLXRL-JCYYIGJDSA-N 0 3 583.528 5.013 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000150648532 571525291 /nfs/dbraw/zinc/52/52/91/571525291.db2.gz WHUILLXMHGBPRO-OYUWMTPXSA-N 0 3 650.463 5.176 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227057230 572148105 /nfs/dbraw/zinc/14/81/05/572148105.db2.gz AZARJFNQYOMLRF-UPRLRBBYSA-N 0 3 644.434 5.636 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227057230 572148106 /nfs/dbraw/zinc/14/81/06/572148106.db2.gz AZARJFNQYOMLRF-UPRLRBBYSA-N 0 3 644.434 5.636 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245245177 572217303 /nfs/dbraw/zinc/21/73/03/572217303.db2.gz BFUMWFUBEKUPJU-ISJGIBHGSA-N 0 3 584.799 6.866 50 5 KKBAHN CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000245245671 572217744 /nfs/dbraw/zinc/21/77/44/572217744.db2.gz FVWZUVLOVQAJFF-WXFUMESZSA-N 0 3 507.930 5.088 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)cc1 ZINC000245245671 572217745 /nfs/dbraw/zinc/21/77/45/572217745.db2.gz FVWZUVLOVQAJFF-WXFUMESZSA-N 0 3 507.930 5.088 50 5 KKBAHN Cc1ccc(N2C(=O)C3ON(c4ccc([N+](=O)[O-])cc4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000245247577 572221086 /nfs/dbraw/zinc/22/10/86/572221086.db2.gz WHORAWYKUZATPJ-OZNIXHKMSA-N 0 3 549.539 5.174 50 5 KKBAHN O=C(c1cccs1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247312118 572241368 /nfs/dbraw/zinc/24/13/68/572241368.db2.gz ITCOWSBAYTXBHQ-BYBRNZAOSA-N 0 3 547.592 5.512 50 5 KKBAHN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@@]21C(=O)Nc2ccccc21 ZINC000248334050 572258286 /nfs/dbraw/zinc/25/82/86/572258286.db2.gz KUEKYYDBCBGJPW-WPQKMFINSA-N 0 3 561.619 5.903 50 5 KKBAHN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC([N+](=O)[O-])[C@@]2(Cl)C1 ZINC000257348729 572321371 /nfs/dbraw/zinc/32/13/71/572321371.db2.gz IEVVBUBYACFXQB-WDFUSLFYSA-N 0 3 510.159 7.656 50 5 KKBAHN COc1ccc([C@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002119157 551769837 /nfs/dbraw/zinc/76/98/37/551769837.db2.gz QWMDFCYRRJPCCR-MUUNZHRXSA-N 0 3 509.566 5.144 50 5 biogenic KKBAHN C[C@H]1CCCN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000008744450 553134235 /nfs/dbraw/zinc/13/42/35/553134235.db2.gz VDQXLHDNELSSNI-FQEVSTJZSA-N 0 3 523.677 6.772 50 5 KKBAHN CC(C)(C)C(=O)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000016038905 553552745 /nfs/dbraw/zinc/55/27/45/553552745.db2.gz JWJMOAGUGRHVMR-GURVGDRESA-N 0 3 521.573 5.183 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000018096715 553604098 /nfs/dbraw/zinc/60/40/98/553604098.db2.gz HYBUQLUCDVUQJM-DSNGMDLFSA-N 0 3 515.909 5.559 50 5 KKBAHN COc1ccc(Nc2c3cc(NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)ccc3nc3c2CCCC3)cc1OC ZINC000029752638 553854044 /nfs/dbraw/zinc/85/40/44/553854044.db2.gz IJZZQZGLEIQRPV-UHFFFAOYSA-N 0 3 530.585 5.235 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101076347 554577846 /nfs/dbraw/zinc/57/78/46/554577846.db2.gz VQGSKWNCKIQRPO-DSNGMDLFSA-N 0 3 594.805 6.322 50 5 KKBAHN COc1ccc(Nc2c3cc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)ccc3nc3c2CCCC3)cc1OC ZINC000101193430 554671388 /nfs/dbraw/zinc/67/13/88/554671388.db2.gz JMJWCJCPSTUPAE-UHFFFAOYSA-N 0 3 532.984 6.688 50 5 KKBAHN CC(C)(C)c1ccc2[nH]c3c(cc(NCCCNCc4ccc5c(c4)OCO5)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101762760 554836945 /nfs/dbraw/zinc/83/69/45/554836945.db2.gz DXMSIXPWVUJLGJ-UHFFFAOYSA-N 0 3 575.665 6.559 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102747798 555041683 /nfs/dbraw/zinc/04/16/83/555041683.db2.gz HYBUQLUCDVUQJM-ISJGIBHGSA-N 0 3 515.909 5.559 50 5 KKBAHN CCOC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2 ZINC000102862081 555091951 /nfs/dbraw/zinc/09/19/51/555091951.db2.gz GAKOOUXIFVPRHC-DSNGMDLFSA-N 0 3 561.616 5.071 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896314 555136015 /nfs/dbraw/zinc/13/60/15/555136015.db2.gz LBNYTRPIGAZBEM-NLDZOOGBSA-N 0 3 579.565 5.182 50 5 KKBAHN O=C(c1cccs1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103547504 555441603 /nfs/dbraw/zinc/44/16/03/555441603.db2.gz ITCOWSBAYTXBHQ-OVDFTCDZSA-N 0 3 547.592 5.512 50 5 KKBAHN O=C(c1cccs1)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000103551430 555443662 /nfs/dbraw/zinc/44/36/62/555443662.db2.gz LRNYNWZTGLBQKI-OVDFTCDZSA-N 0 3 582.037 6.166 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106020451 571410900 /nfs/dbraw/zinc/41/09/00/571410900.db2.gz BWYFQTHFDLOHJB-JFHPUIQFSA-N 0 3 585.572 6.018 50 5 KKBAHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)c1 ZINC000245246392 572219387 /nfs/dbraw/zinc/21/93/87/572219387.db2.gz KEIOUNZRSOINTR-JCYYIGJDSA-N 0 3 549.539 5.174 50 5 KKBAHN COc1cccc([C@@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000245329195 572235667 /nfs/dbraw/zinc/23/56/67/572235667.db2.gz RJPZXANHKCIOCJ-LSYYVWMOSA-N 0 3 519.617 5.757 50 5 KKBAHN Cc1ccccc1[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000248089528 572253450 /nfs/dbraw/zinc/25/34/50/572253450.db2.gz LZXRRHHZARQLRL-SUYBVONHSA-N 0 3 529.656 6.733 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000248263259 572257486 /nfs/dbraw/zinc/25/74/86/572257486.db2.gz NFHSKALYPBNTGN-JIOPRJIZSA-N 0 3 549.627 5.882 50 5 KKBAHN COc1ccc([C@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000001794271 551702353 /nfs/dbraw/zinc/70/23/53/551702353.db2.gz XTYWUTFKCAARSY-GDLZYMKVSA-N 0 3 537.620 5.760 50 5 biogenic KKBAHN O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000008973922 553195418 /nfs/dbraw/zinc/19/54/18/553195418.db2.gz BVJVHLGHIWYVMX-KEZOAJOQSA-N 0 3 509.787 5.999 50 5 KKBAHN CCN1CCN(c2ccc(Nc3nc(/C=C/c4ccc(Cl)cc4)nc4cc5ccccc5cc43)cc2)CC1 ZINC000009070673 553207072 /nfs/dbraw/zinc/20/70/72/553207072.db2.gz SOFRAPYDFFZZEY-CXUHLZMHSA-N 0 3 520.080 7.492 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000097954137 553821650 /nfs/dbraw/zinc/82/16/50/553821650.db2.gz JWHXOMINVDSPGA-MPFGFTFXSA-N 0 3 539.418 7.351 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000097954630 553824377 /nfs/dbraw/zinc/82/43/77/553824377.db2.gz NFHSKALYPBNTGN-XAEBNIDXSA-N 0 3 549.627 5.882 50 5 KKBAHN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCCN1CCCCC1 ZINC000035872582 554087312 /nfs/dbraw/zinc/08/73/12/554087312.db2.gz MWJIZYZQCYNQRV-MHZLTWQESA-N 0 3 528.628 5.861 50 5 KKBAHN CC(C)(C)c1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000101117762 554643341 /nfs/dbraw/zinc/64/33/41/554643341.db2.gz DIIJGUKJVOJOLH-SLQPCKNISA-N 0 3 543.620 5.947 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000101344026 554736597 /nfs/dbraw/zinc/73/65/97/554736597.db2.gz NFHSKALYPBNTGN-UUZIFAJNSA-N 0 3 549.627 5.882 50 5 KKBAHN CCCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102707922 555015588 /nfs/dbraw/zinc/01/55/88/555015588.db2.gz WNUSWKUQRMNRRP-KWXIBIRDSA-N 0 3 515.566 5.605 50 5 KKBAHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@H]2C1=O ZINC000102743373 555033884 /nfs/dbraw/zinc/03/38/84/555033884.db2.gz WUEIGWUXFIVMAO-OZNIXHKMSA-N 0 3 549.539 5.174 50 5 KKBAHN Cc1ccc(N2C(=O)C3ON(c4ccc([N+](=O)[O-])cc4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000102754530 555046247 /nfs/dbraw/zinc/04/62/47/555046247.db2.gz WHORAWYKUZATPJ-UPRLRBBYSA-N 0 3 549.539 5.174 50 5 KKBAHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000102762980 555053297 /nfs/dbraw/zinc/05/32/97/555053297.db2.gz YAXQSZGROMJYRA-RJGXRXQPSA-N 0 3 528.348 5.351 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103540510 555438040 /nfs/dbraw/zinc/43/80/40/555438040.db2.gz PQIBSHXKQSCGPU-KCIBBDPESA-N 0 3 559.553 5.590 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103545476 555440426 /nfs/dbraw/zinc/44/04/26/555440426.db2.gz QBNRBOVWXWPHPX-KCIBBDPESA-N 0 3 559.553 5.590 50 5 KKBAHN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@H](C(=O)c2cccs2)N2c3ccc(Cl)cc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103551443 555443787 /nfs/dbraw/zinc/44/37/87/555443787.db2.gz LRNYNWZTGLBQKI-MFUXGYHDSA-N 0 3 582.037 6.166 50 5 KKBAHN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103557456 555446891 /nfs/dbraw/zinc/44/68/91/555446891.db2.gz HNXUXIGIRRUIAS-MFUXGYHDSA-N 0 3 547.592 5.512 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059202 571372078 /nfs/dbraw/zinc/37/20/78/571372078.db2.gz BSYIHBQFXRTASG-NHKHRBQYSA-N 0 3 579.565 5.182 50 5 KKBAHN COc1cccc([C@@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000105041336 571390228 /nfs/dbraw/zinc/39/02/28/571390228.db2.gz RJPZXANHKCIOCJ-NAKRPHOHSA-N 0 3 519.617 5.757 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000106013698 571410333 /nfs/dbraw/zinc/41/03/33/571410333.db2.gz MTYNENLYGAFTQZ-OJDZSJEKSA-N 0 3 623.618 5.663 50 5 KKBAHN O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000227057301 572148219 /nfs/dbraw/zinc/14/82/19/572148219.db2.gz VQGSKWNCKIQRPO-CCDWMCETSA-N 0 3 594.805 6.322 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000227057301 572148223 /nfs/dbraw/zinc/14/82/23/572148223.db2.gz VQGSKWNCKIQRPO-CCDWMCETSA-N 0 3 594.805 6.322 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000229874641 572164670 /nfs/dbraw/zinc/16/46/70/572164670.db2.gz ZSYZZLHPWWHBHK-HFUFDUGKSA-N 0 3 739.803 6.873 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000229923398 572170304 /nfs/dbraw/zinc/17/03/04/572170304.db2.gz GUCSZVFFEVMVRB-ISJGIBHGSA-N 0 3 533.899 5.698 50 5 KKBAHN CC(C)N(C[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326011 572232478 /nfs/dbraw/zinc/23/24/78/572232478.db2.gz CTVVXNGNSQZUGW-KCWPFWIISA-N 0 3 543.561 6.519 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000245327001 572233535 /nfs/dbraw/zinc/23/35/35/572233535.db2.gz NOMWOLSPSJFZEY-WXFUMESZSA-N 0 3 507.930 5.088 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)cc1 ZINC000245327744 572234094 /nfs/dbraw/zinc/23/40/94/572234094.db2.gz PWBZMRUOQXZBRM-UBFVSLLYSA-N 0 3 582.407 5.206 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000245329143 572235663 /nfs/dbraw/zinc/23/56/63/572235663.db2.gz XROAXZMEDVJKCF-PWRODBHTSA-N 0 3 502.285 5.092 50 5 KKBAHN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC([N+](=O)[O-])[C@@]2(Cl)C1 ZINC000257348728 572321367 /nfs/dbraw/zinc/32/13/67/572321367.db2.gz IEVVBUBYACFXQB-UFBPEPPPSA-N 0 3 510.159 7.656 50 5 KKBAHN COc1ccc([C@@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000001794268 551702338 /nfs/dbraw/zinc/70/23/38/551702338.db2.gz XTYWUTFKCAARSY-LJAQVGFWSA-N 0 3 537.620 5.760 50 5 biogenic KKBAHN COc1ccc([C@@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000001825575 551709984 /nfs/dbraw/zinc/70/99/84/551709984.db2.gz YRPNPOOXXSDXSV-HKBQPEDESA-N 0 3 535.600 6.478 50 5 biogenic KKBAHN CC1CCN(CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000015946939 553544880 /nfs/dbraw/zinc/54/48/80/553544880.db2.gz YEUBUDIQEBUXRP-LJQANCHMSA-N 0 3 526.703 6.120 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000018045209 553602198 /nfs/dbraw/zinc/60/21/98/553602198.db2.gz XROAXZMEDVJKCF-QHAWAJNXSA-N 0 3 502.285 5.092 50 5 KKBAHN COc1ccc(Nc2c3cc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3nc3c2CCCC3)cc1OC ZINC000101193463 554671279 /nfs/dbraw/zinc/67/12/79/554671279.db2.gz SMVHNGGOEJKOHW-UHFFFAOYSA-N 0 3 528.565 6.044 50 5 KKBAHN CC(C)CN(C[C@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 ZINC000102099025 554880661 /nfs/dbraw/zinc/88/06/61/554880661.db2.gz NCXGHNFYCSBDIO-XNMGPUDCSA-N 0 3 539.598 6.628 50 5 KKBAHN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCCN3CCc4ccccc4C3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132478 554886700 /nfs/dbraw/zinc/88/67/00/554886700.db2.gz RXJQNDUIGXFUMR-UHFFFAOYSA-N 0 3 588.709 5.073 50 5 KKBAHN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 ZINC000102544713 554958780 /nfs/dbraw/zinc/95/87/80/554958780.db2.gz KUEKYYDBCBGJPW-QODLHPCFSA-N 0 3 561.619 5.903 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102766786 555055453 /nfs/dbraw/zinc/05/54/53/555055453.db2.gz VOSIDTGGCYSXFF-NJDAHSKKSA-N 0 3 518.740 5.606 50 5 KKBAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000105796034 571408762 /nfs/dbraw/zinc/40/87/62/571408762.db2.gz SOBMLYLWTNXPKK-TWJOJJKGSA-N 0 3 574.387 5.570 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106020936 571410885 /nfs/dbraw/zinc/41/08/85/571410885.db2.gz BBUWHNWAKLCWMN-OYUWMTPXSA-N 0 3 569.957 5.519 50 5 KKBAHN CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000137568499 571450466 /nfs/dbraw/zinc/45/04/66/571450466.db2.gz AOALKDZKDYFDQM-YTFSRNRJSA-N 0 3 512.349 5.515 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccccc1I ZINC000150415439 571485577 /nfs/dbraw/zinc/48/55/77/571485577.db2.gz WCMTWYVEPIEPRK-DSNGMDLFSA-N 0 3 623.428 5.979 50 5 KKBAHN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150657983 571527214 /nfs/dbraw/zinc/52/72/14/571527214.db2.gz DLKFXFHHWOSJMG-JBRSBNLGSA-N 0 3 652.845 5.015 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@@H]3C2=O)cc1 ZINC000227015989 572146717 /nfs/dbraw/zinc/14/67/17/572146717.db2.gz XFILOKFZRPTWTH-XFCANUNOSA-N 0 3 623.662 6.412 50 5 KKBAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000227023387 572147596 /nfs/dbraw/zinc/14/75/96/572147596.db2.gz SOBMLYLWTNXPKK-JIMJEQGWSA-N 0 3 574.387 5.570 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000227026800 572147609 /nfs/dbraw/zinc/14/76/09/572147609.db2.gz ICIAMULZLRCHHA-HZFUHODCSA-N 0 3 555.974 5.878 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000227236722 572151795 /nfs/dbraw/zinc/15/17/95/572151795.db2.gz BVDAAQKWCKLXRL-UPRLRBBYSA-N 0 3 583.528 5.013 50 5 KKBAHN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000229902730 572168119 /nfs/dbraw/zinc/16/81/19/572168119.db2.gz PPCVFMUUBPASDY-OAJQQGRKSA-N 0 3 561.619 5.903 50 5 KKBAHN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000229906662 572168438 /nfs/dbraw/zinc/16/84/38/572168438.db2.gz WMZUMKLGYFTYLW-GZNUUUAQSA-N 0 3 535.600 5.492 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000229917495 572169057 /nfs/dbraw/zinc/16/90/57/572169057.db2.gz VOSIDTGGCYSXFF-QHAWAJNXSA-N 0 3 518.740 5.606 50 5 KKBAHN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000248294985 572257924 /nfs/dbraw/zinc/25/79/24/572257924.db2.gz WMZUMKLGYFTYLW-UCDUTVGFSA-N 0 3 535.600 5.492 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000001773067 551696896 /nfs/dbraw/zinc/69/68/96/551696896.db2.gz MGXMYFRTHHVETP-OIFRRMEBSA-N 0 3 593.592 5.654 50 5 KKBAHN COc1ccc([C@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000001825576 551710002 /nfs/dbraw/zinc/71/00/02/551710002.db2.gz YRPNPOOXXSDXSV-WJOKGBTCSA-N 0 3 535.600 6.478 50 5 biogenic KKBAHN Cc1ccccc1[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698822 553991568 /nfs/dbraw/zinc/99/15/68/553991568.db2.gz LZXRRHHZARQLRL-MXBOTTGLSA-N 0 3 529.656 6.733 50 5 KKBAHN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCCN1CCCCC1 ZINC000035872510 554087097 /nfs/dbraw/zinc/08/70/97/554087097.db2.gz MHZANOLKUPLUSC-HHHXNRCGSA-N 0 3 510.638 5.722 50 5 KKBAHN Cc1ccc(CSc2nnc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C3c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000101349384 554737811 /nfs/dbraw/zinc/73/78/11/554737811.db2.gz CAQXGYYPPQNJMD-HSZRJFAPSA-N 0 3 556.625 6.212 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1F ZINC000102754990 555047098 /nfs/dbraw/zinc/04/70/98/555047098.db2.gz NSKVQDNPYBRCIR-NJDAHSKKSA-N 0 3 502.285 5.092 50 5 KKBAHN COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1cccc([N+](=O)[O-])c1 ZINC000102887108 555118249 /nfs/dbraw/zinc/11/82/49/555118249.db2.gz ZTBXZOFYYWFZSK-BDTNDASRSA-N 0 3 558.772 5.070 50 5 KKBAHN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@H](C(=O)c2cccs2)N2c3ccc(Cl)cc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103551436 555443708 /nfs/dbraw/zinc/44/37/08/555443708.db2.gz LRNYNWZTGLBQKI-BYBRNZAOSA-N 0 3 582.037 6.166 50 5 KKBAHN CCOC(=O)c1c2cc(Oc3ncnc(N4CCCCC4)c3[N+](=O)[O-])ccc2n(-c2ccc(OC)cc2)c1CN(CC)CC ZINC000103560650 555448959 /nfs/dbraw/zinc/44/89/59/555448959.db2.gz CDHXEGHPCSVHJF-UHFFFAOYSA-N 0 3 602.692 6.138 50 5 KKBAHN Cc1ccccc1[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000105041680 571390218 /nfs/dbraw/zinc/39/02/18/571390218.db2.gz LZXRRHHZARQLRL-HVNZXBJASA-N 0 3 529.656 6.733 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)cc1 ZINC000105796119 571408670 /nfs/dbraw/zinc/40/86/70/571408670.db2.gz PWBZMRUOQXZBRM-DSNGMDLFSA-N 0 3 582.407 5.206 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000105796618 571408955 /nfs/dbraw/zinc/40/89/55/571408955.db2.gz ICIAMULZLRCHHA-JCYYIGJDSA-N 0 3 555.974 5.878 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000227070380 572149028 /nfs/dbraw/zinc/14/90/28/572149028.db2.gz VFDJNELIPCLBFQ-CCDWMCETSA-N 0 3 550.354 6.213 50 5 KKBAHN Cc1ccc(N2C(=O)C3ON(c4ccc([N+](=O)[O-])cc4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000227234262 572151740 /nfs/dbraw/zinc/15/17/40/572151740.db2.gz WHORAWYKUZATPJ-HZFUHODCSA-N 0 3 549.539 5.174 50 5 KKBAHN O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000230038043 572181184 /nfs/dbraw/zinc/18/11/84/572181184.db2.gz BVJVHLGHIWYVMX-LWSSLDFYSA-N 0 3 509.787 5.999 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000245247568 572220782 /nfs/dbraw/zinc/22/07/82/572220782.db2.gz WEYAEDVRPLAJQN-ISJGIBHGSA-N 0 3 534.355 6.106 50 5 KKBAHN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 ZINC000248334048 572258112 /nfs/dbraw/zinc/25/81/12/572258112.db2.gz KUEKYYDBCBGJPW-BQUCCUTGSA-N 0 3 561.619 5.903 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001313550 551639975 /nfs/dbraw/zinc/63/99/75/551639975.db2.gz QBNRBOVWXWPHPX-NBJHOTSESA-N 0 3 559.553 5.590 50 5 KKBAHN Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN(Cc2ccccc2)Cc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001755558 551693513 /nfs/dbraw/zinc/69/35/13/551693513.db2.gz PSRUPYSTPPRIPQ-LJAQVGFWSA-N 0 3 545.661 5.162 50 5 KKBAHN COc1ccc([C@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000001792448 551701902 /nfs/dbraw/zinc/70/19/02/551701902.db2.gz RAWZGESMSUPYKV-JGCGQSQUSA-N 0 3 549.627 6.786 50 5 biogenic KKBAHN Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827416 553156677 /nfs/dbraw/zinc/15/66/77/553156677.db2.gz CEKOURLIPNGACD-GOSISDBHSA-N 0 3 512.341 5.287 50 5 KKBAHN O=C(c1ccc(Cl)cc1)[C@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000009019485 553200997 /nfs/dbraw/zinc/20/09/97/553200997.db2.gz BVJVHLGHIWYVMX-JLLPCOHGSA-N 0 3 509.787 5.999 50 5 KKBAHN O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000016037154 553552351 /nfs/dbraw/zinc/55/23/51/553552351.db2.gz BVJVHLGHIWYVMX-KIHHCIJBSA-N 0 3 509.787 5.999 50 5 KKBAHN COc1ccc(Nc2c3cc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)ccc3nc3c2CCCC3)cc1OC ZINC000020105331 553689445 /nfs/dbraw/zinc/68/94/45/553689445.db2.gz QPSNKOKSDVVXNN-UHFFFAOYSA-N 0 3 512.566 5.964 50 5 KKBAHN COc1ccc(Cn2cc([C@@H](CC(=O)NCCN3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275894 553732972 /nfs/dbraw/zinc/73/29/72/553732972.db2.gz TVYKTARJPCZTPD-NDEPHWFRSA-N 0 3 526.637 5.340 50 5 KKBAHN COc1ccc(Cn2cc([C@H](CC(=O)NCCN3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275895 553732976 /nfs/dbraw/zinc/73/29/76/553732976.db2.gz TVYKTARJPCZTPD-MUUNZHRXSA-N 0 3 526.637 5.340 50 5 KKBAHN CC(C)(C)c1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000097954375 553822530 /nfs/dbraw/zinc/82/25/30/553822530.db2.gz DIIJGUKJVOJOLH-WEWMWRJBSA-N 0 3 543.620 5.947 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000097954250 553822538 /nfs/dbraw/zinc/82/25/38/553822538.db2.gz GUCSZVFFEVMVRB-DSNGMDLFSA-N 0 3 533.899 5.698 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000097954249 553822653 /nfs/dbraw/zinc/82/26/53/553822653.db2.gz GUCSZVFFEVMVRB-UBFVSLLYSA-N 0 3 533.899 5.698 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000097954705 553824986 /nfs/dbraw/zinc/82/49/86/553824986.db2.gz WVLGEHNEHBKCGS-DSNGMDLFSA-N 0 3 550.354 6.213 50 5 KKBAHN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCCN1CCCC1 ZINC000035872580 554086986 /nfs/dbraw/zinc/08/69/86/554086986.db2.gz NZOFNYLWVYTALK-SANMLTNESA-N 0 3 514.601 5.471 50 5 KKBAHN CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101201072 554672756 /nfs/dbraw/zinc/67/27/56/554672756.db2.gz AOALKDZKDYFDQM-ZRBLBEILSA-N 0 3 512.349 5.515 50 5 KKBAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102555939 554964342 /nfs/dbraw/zinc/96/43/42/554964342.db2.gz SOBMLYLWTNXPKK-CYXNTTPDSA-N 0 3 574.387 5.570 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102754675 555046732 /nfs/dbraw/zinc/04/67/32/555046732.db2.gz WVLGEHNEHBKCGS-ISJGIBHGSA-N 0 3 550.354 6.213 50 5 KKBAHN CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102761299 555052506 /nfs/dbraw/zinc/05/25/06/555052506.db2.gz AOALKDZKDYFDQM-DNVJHFABSA-N 0 3 512.349 5.515 50 5 KKBAHN COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1cccc([N+](=O)[O-])c1 ZINC000102887103 555118264 /nfs/dbraw/zinc/11/82/64/555118264.db2.gz ZTBXZOFYYWFZSK-VSKRKVRLSA-N 0 3 558.772 5.070 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896827 555136916 /nfs/dbraw/zinc/13/69/16/555136916.db2.gz BBUWHNWAKLCWMN-VJGNERBWSA-N 0 3 569.957 5.519 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896827 555136919 /nfs/dbraw/zinc/13/69/19/555136919.db2.gz BBUWHNWAKLCWMN-VJGNERBWSA-N 0 3 569.957 5.519 50 5 KKBAHN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102974258 555184089 /nfs/dbraw/zinc/18/40/89/555184089.db2.gz SEYMZTBNRWSFSB-IDZRBWSNSA-N 0 3 565.582 5.624 50 5 KKBAHN CC(C)N(C[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103190183 555333221 /nfs/dbraw/zinc/33/32/21/555333221.db2.gz CTVVXNGNSQZUGW-YIXXDRMTSA-N 0 3 543.561 6.519 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000136556801 571449461 /nfs/dbraw/zinc/44/94/61/571449461.db2.gz ZKZRMTNQMHPEDV-ISJGIBHGSA-N 0 3 515.909 5.559 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1F ZINC000137862418 571450607 /nfs/dbraw/zinc/45/06/07/571450607.db2.gz NSKVQDNPYBRCIR-PCCBWWKXSA-N 0 3 502.285 5.092 50 5 KKBAHN Brc1ccc(-c2c3ccc(n3)c(-c3ccc(Br)cc3)c3ccc([nH]3)c(-c3ccc(Br)cc3)c3ccc(n3)c(-c3ccc(Br)cc3)c3ccc2[nH]3)cc1 ZINC000150339045 571457228 /nfs/dbraw/zinc/45/72/28/571457228.db2.gz ANWXWWSYNQLVED-UHFFFAOYSA-N 0 3 930.336 14.588 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000226833771 572143362 /nfs/dbraw/zinc/14/33/62/572143362.db2.gz HYBUQLUCDVUQJM-CCDWMCETSA-N 0 3 515.909 5.559 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000226833839 572143535 /nfs/dbraw/zinc/14/35/35/572143535.db2.gz WVLGEHNEHBKCGS-CCDWMCETSA-N 0 3 550.354 6.213 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000226981311 572146912 /nfs/dbraw/zinc/14/69/12/572146912.db2.gz ACWZLUCEXNVHEH-CCDWMCETSA-N 0 3 531.977 6.028 50 5 KKBAHN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000227251556 572153538 /nfs/dbraw/zinc/15/35/38/572153538.db2.gz SEYMZTBNRWSFSB-FRXPANAUSA-N 0 3 565.582 5.624 50 5 KKBAHN O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000008971492 553195261 /nfs/dbraw/zinc/19/52/61/553195261.db2.gz BVJVHLGHIWYVMX-YCAMKHIRSA-N 0 3 509.787 5.999 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000009349624 553245026 /nfs/dbraw/zinc/24/50/26/553245026.db2.gz XROAXZMEDVJKCF-NJDAHSKKSA-N 0 3 502.285 5.092 50 5 KKBAHN CCN(CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066933 553327814 /nfs/dbraw/zinc/32/78/14/553327814.db2.gz QYLFVDFRJSLGIE-UHFFFAOYSA-N 0 3 512.613 5.179 50 5 KKBAHN CCCCN[C@H](c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012420156 553365857 /nfs/dbraw/zinc/36/58/57/553365857.db2.gz JGRPMBJROBKLTM-DEOSSOPVSA-N 0 3 518.639 6.391 50 5 KKBAHN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCCN1CCCC1 ZINC000096277370 553734390 /nfs/dbraw/zinc/73/43/90/553734390.db2.gz CHTQUUBJLGNPNK-HHHXNRCGSA-N 0 3 514.601 5.471 50 5 KKBAHN Cc1ccccc1[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698824 553991618 /nfs/dbraw/zinc/99/16/18/553991618.db2.gz GZBBTYYYXIUHPN-PDDLMNHVSA-N 0 3 529.656 6.733 50 5 KKBAHN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCCN1CCCCC1 ZINC000035872633 554087355 /nfs/dbraw/zinc/08/73/55/554087355.db2.gz ASANPMOADHPCJC-HHHXNRCGSA-N 0 3 528.628 5.861 50 5 KKBAHN CC(C)CN(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 ZINC000102099021 554880681 /nfs/dbraw/zinc/88/06/81/554880681.db2.gz NCXGHNFYCSBDIO-AHKZPQOWSA-N 0 3 539.598 6.628 50 5 KKBAHN CC(C)(C)c1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000102745893 555037955 /nfs/dbraw/zinc/03/79/55/555037955.db2.gz DIIJGUKJVOJOLH-ZWEKWIFMSA-N 0 3 543.620 5.947 50 5 KKBAHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)c1 ZINC000102749041 555043442 /nfs/dbraw/zinc/04/34/42/555043442.db2.gz KEIOUNZRSOINTR-OZNIXHKMSA-N 0 3 549.539 5.174 50 5 KKBAHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000102861400 555091667 /nfs/dbraw/zinc/09/16/67/555091667.db2.gz NDDWDIUNRULTLD-FDFHNCONSA-N 0 3 555.996 5.154 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000106016262 571410586 /nfs/dbraw/zinc/41/05/86/571410586.db2.gz FHJDUXIIMCMZBY-ZONZVBGPSA-N 0 3 604.402 6.172 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000150648534 571525226 /nfs/dbraw/zinc/52/52/26/571525226.db2.gz WHUILLXMHGBPRO-ZONZVBGPSA-N 0 3 650.463 5.176 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000225219861 571659287 /nfs/dbraw/zinc/65/92/87/571659287.db2.gz BSYIHBQFXRTASG-MPFGFTFXSA-N 0 3 579.565 5.182 50 5 KKBAHN CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000227028695 572148329 /nfs/dbraw/zinc/14/83/29/572148329.db2.gz JUHLQQJCOCXAQM-OYUWMTPXSA-N 0 3 531.565 5.224 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227245312 572152790 /nfs/dbraw/zinc/15/27/90/572152790.db2.gz LBNYTRPIGAZBEM-ZGIBFIJWSA-N 0 3 579.565 5.182 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000227243186 572152983 /nfs/dbraw/zinc/15/29/83/572152983.db2.gz BWYFQTHFDLOHJB-OJDZSJEKSA-N 0 3 585.572 6.018 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000230201428 572185409 /nfs/dbraw/zinc/18/54/09/572185409.db2.gz NFHSKALYPBNTGN-ZPBGSLHZSA-N 0 3 549.627 5.882 50 5 KKBAHN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 ZINC000248334049 572258336 /nfs/dbraw/zinc/25/83/36/572258336.db2.gz KUEKYYDBCBGJPW-CKXMCULTSA-N 0 3 561.619 5.903 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000001311686 551639562 /nfs/dbraw/zinc/63/95/62/551639562.db2.gz WVLGEHNEHBKCGS-UBFVSLLYSA-N 0 3 550.354 6.213 50 5 KKBAHN C[C@H]1CCCCN1CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12 ZINC000008738085 553130822 /nfs/dbraw/zinc/13/08/22/553130822.db2.gz LOBLGSUWEVUGPY-FQEVSTJZSA-N 0 3 523.677 6.915 50 5 KKBAHN Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827417 553156757 /nfs/dbraw/zinc/15/67/57/553156757.db2.gz CEKOURLIPNGACD-SFHVURJKSA-N 0 3 512.341 5.287 50 5 KKBAHN CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017859121 553600182 /nfs/dbraw/zinc/60/01/82/553600182.db2.gz AOALKDZKDYFDQM-ZLNRFVROSA-N 0 3 512.349 5.515 50 5 KKBAHN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCCN1CCCC1 ZINC000096277369 553734004 /nfs/dbraw/zinc/73/40/04/553734004.db2.gz CHTQUUBJLGNPNK-MHZLTWQESA-N 0 3 514.601 5.471 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000097952012 553812532 /nfs/dbraw/zinc/81/25/32/553812532.db2.gz ACWZLUCEXNVHEH-UBFVSLLYSA-N 0 3 531.977 6.028 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000097954138 553821596 /nfs/dbraw/zinc/82/15/96/553821596.db2.gz JWHXOMINVDSPGA-SSBOKUKZSA-N 0 3 539.418 7.351 50 5 KKBAHN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCCN1CCCCC1 ZINC000035872509 554087060 /nfs/dbraw/zinc/08/70/60/554087060.db2.gz MHZANOLKUPLUSC-MHZLTWQESA-N 0 3 510.638 5.722 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Br)cc4)o3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000101084565 554580343 /nfs/dbraw/zinc/58/03/43/554580343.db2.gz HLZGPFAMGMVLRE-UBFVSLLYSA-N 0 3 560.360 5.668 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000101513168 554793379 /nfs/dbraw/zinc/79/33/79/554793379.db2.gz ODVUFQBIYPEETO-NLDZOOGBSA-N 0 3 579.565 5.182 50 5 KKBAHN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101519653 554793996 /nfs/dbraw/zinc/79/39/96/554793996.db2.gz SEYMZTBNRWSFSB-OCBJUFRSSA-N 0 3 565.582 5.624 50 5 KKBAHN CCCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102707918 555015661 /nfs/dbraw/zinc/01/56/61/555015661.db2.gz WNUSWKUQRMNRRP-GMQQYTKMSA-N 0 3 515.566 5.605 50 5 KKBAHN CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000102748570 555042813 /nfs/dbraw/zinc/04/28/13/555042813.db2.gz JUHLQQJCOCXAQM-ZONZVBGPSA-N 0 3 531.565 5.224 50 5 KKBAHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)c1 ZINC000102749036 555043365 /nfs/dbraw/zinc/04/33/65/555043365.db2.gz KEIOUNZRSOINTR-HZFUHODCSA-N 0 3 549.539 5.174 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102767783 555055840 /nfs/dbraw/zinc/05/58/40/555055840.db2.gz NOMWOLSPSJFZEY-KMDXXIMOSA-N 0 3 507.930 5.088 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@@H]3C2=O)cc1 ZINC000105790780 571408560 /nfs/dbraw/zinc/40/85/60/571408560.db2.gz XSUMLPOZXOCJPB-HZFUHODCSA-N 0 3 555.612 6.163 50 5 KKBAHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000106021082 571410812 /nfs/dbraw/zinc/41/08/12/571410812.db2.gz PXYSLKZLVKDHQE-ZGIBFIJWSA-N 0 3 579.565 5.264 50 5 KKBAHN CCOC(=O)c1sc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)c(C(=O)OC)c1C ZINC000150657829 571527209 /nfs/dbraw/zinc/52/72/09/571527209.db2.gz FXZOKGRNFKHJRE-HZFUHODCSA-N 0 3 715.693 5.207 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000226833855 572143349 /nfs/dbraw/zinc/14/33/49/572143349.db2.gz DWUDWRLVTZJRNQ-CCDWMCETSA-N 0 3 515.909 5.559 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000227021673 572147475 /nfs/dbraw/zinc/14/74/75/572147475.db2.gz HLZGPFAMGMVLRE-CCDWMCETSA-N 0 3 560.360 5.668 50 5 KKBAHN CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1 ZINC000227058215 572148004 /nfs/dbraw/zinc/14/80/04/572148004.db2.gz MTYNENLYGAFTQZ-RWSKJCERSA-N 0 3 623.618 5.663 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000227058215 572148008 /nfs/dbraw/zinc/14/80/08/572148008.db2.gz MTYNENLYGAFTQZ-RWSKJCERSA-N 0 3 623.618 5.663 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000227083056 572149607 /nfs/dbraw/zinc/14/96/07/572149607.db2.gz VOSIDTGGCYSXFF-PCCBWWKXSA-N 0 3 518.740 5.606 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227076604 572149944 /nfs/dbraw/zinc/14/99/44/572149944.db2.gz SUUFERUYZMLAHJ-ZGIBFIJWSA-N 0 3 614.010 5.836 50 5 KKBAHN COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1cccc([N+](=O)[O-])c1 ZINC000227230370 572151149 /nfs/dbraw/zinc/15/11/49/572151149.db2.gz ZTBXZOFYYWFZSK-BHDDXSALSA-N 0 3 558.772 5.070 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1F ZINC000245327248 572233604 /nfs/dbraw/zinc/23/36/04/572233604.db2.gz NSKVQDNPYBRCIR-PWRODBHTSA-N 0 3 502.285 5.092 50 5 KKBAHN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC([N+](=O)[O-])[C@@]2(Cl)C1 ZINC000257348730 572321330 /nfs/dbraw/zinc/32/13/30/572321330.db2.gz IEVVBUBYACFXQB-WDKHPQJOSA-N 0 3 510.159 7.656 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000001311091 551639625 /nfs/dbraw/zinc/63/96/25/551639625.db2.gz KSFYBRZTBGDRCL-AGKKXDHOSA-N 0 3 575.646 6.211 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000001315476 551640435 /nfs/dbraw/zinc/64/04/35/551640435.db2.gz ODVUFQBIYPEETO-NHKHRBQYSA-N 0 3 579.565 5.182 50 5 KKBAHN COc1ccc(Nc2c3cc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3nc3c2CCCC3)cc1OC ZINC000003646153 552401746 /nfs/dbraw/zinc/40/17/46/552401746.db2.gz NYVMLYVLQMUWNC-UHFFFAOYSA-N 0 3 532.984 6.688 50 5 KKBAHN CCN(CC)CCOC(=O)c1ccc(OCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000005105609 552493691 /nfs/dbraw/zinc/49/36/91/552493691.db2.gz GYDUOPWTHIUAMN-UHFFFAOYSA-N 0 3 514.663 6.265 50 5 KKBAHN CC1CCN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000009111459 553210582 /nfs/dbraw/zinc/21/05/82/553210582.db2.gz YIIOSTDDCVTIPA-UHFFFAOYSA-N 0 3 523.677 6.772 50 5 KKBAHN Cc1ccc2[nH]c3c(cc(NCCNCc4ccc5c(c4)OCO5)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009463014 553268755 /nfs/dbraw/zinc/26/87/55/553268755.db2.gz MAQVDHCYZBOTGS-UHFFFAOYSA-N 0 3 519.557 5.180 50 5 KKBAHN CCCCN[C@@H](c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012420158 553365854 /nfs/dbraw/zinc/36/58/54/553365854.db2.gz JGRPMBJROBKLTM-XMMPIXPASA-N 0 3 518.639 6.391 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccccc1 ZINC000018099701 553604158 /nfs/dbraw/zinc/60/41/58/553604158.db2.gz DWUDWRLVTZJRNQ-DSNGMDLFSA-N 0 3 515.909 5.559 50 5 KKBAHN COc1ccc(Nc2c3cc(NC(=O)c4ccc(F)c([N+](=O)[O-])c4)ccc3nc3c2CCCC3)cc1OC ZINC000020105324 553689295 /nfs/dbraw/zinc/68/92/95/553689295.db2.gz LVTHLXMVQXUYDT-UHFFFAOYSA-N 0 3 516.529 6.174 50 5 KKBAHN Cc1ccc(S(=O)(=O)N(C[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000097951923 553811985 /nfs/dbraw/zinc/81/19/85/553811985.db2.gz PSRUPYSTPPRIPQ-GDLZYMKVSA-N 0 3 545.661 5.162 50 5 KKBAHN Cc1ccccc1[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698823 553991683 /nfs/dbraw/zinc/99/16/83/553991683.db2.gz LZXRRHHZARQLRL-NEEKEDPPSA-N 0 3 529.656 6.733 50 5 KKBAHN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000101196403 554672359 /nfs/dbraw/zinc/67/23/59/554672359.db2.gz HNXUXIGIRRUIAS-ANOKCIKSSA-N 0 3 547.592 5.512 50 5 KKBAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102555949 554964339 /nfs/dbraw/zinc/96/43/39/554964339.db2.gz SOBMLYLWTNXPKK-NXCFDTQHSA-N 0 3 574.387 5.570 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102758590 555050726 /nfs/dbraw/zinc/05/07/26/555050726.db2.gz XPVKFGFAWTVPEG-UBFVSLLYSA-N 0 3 534.355 6.106 50 5 KKBAHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000102861401 555091549 /nfs/dbraw/zinc/09/15/49/555091549.db2.gz NDDWDIUNRULTLD-BHIFYINESA-N 0 3 555.996 5.154 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877571 555107024 /nfs/dbraw/zinc/10/70/24/555107024.db2.gz SUUFERUYZMLAHJ-NHKHRBQYSA-N 0 3 614.010 5.836 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102894327 555132257 /nfs/dbraw/zinc/13/22/57/555132257.db2.gz BFUMWFUBEKUPJU-UBFVSLLYSA-N 0 3 584.799 6.866 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102894332 555132326 /nfs/dbraw/zinc/13/23/26/555132326.db2.gz BFUMWFUBEKUPJU-DSNGMDLFSA-N 0 3 584.799 6.866 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000104054140 571371899 /nfs/dbraw/zinc/37/18/99/571371899.db2.gz KSFYBRZTBGDRCL-KCIBBDPESA-N 0 3 575.646 6.211 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@H]3C2=O)cc1 ZINC000105790782 571408612 /nfs/dbraw/zinc/40/86/12/571408612.db2.gz XSUMLPOZXOCJPB-OZNIXHKMSA-N 0 3 555.612 6.163 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000106015734 571410274 /nfs/dbraw/zinc/41/02/74/571410274.db2.gz ZOBFGCHQGWUOAD-ZONZVBGPSA-N 0 3 606.012 5.067 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106015294 571410387 /nfs/dbraw/zinc/41/03/87/571410387.db2.gz NZYFSQLOPMUSLX-ZONZVBGPSA-N 0 3 553.502 5.004 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106015291 571410394 /nfs/dbraw/zinc/41/03/94/571410394.db2.gz NZYFSQLOPMUSLX-OYUWMTPXSA-N 0 3 553.502 5.004 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)cc1 ZINC000106013701 571410398 /nfs/dbraw/zinc/41/03/98/571410398.db2.gz MTYNENLYGAFTQZ-JFHPUIQFSA-N 0 3 623.618 5.663 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000106019026 571410783 /nfs/dbraw/zinc/41/07/83/571410783.db2.gz MGXMYFRTHHVETP-FRXPANAUSA-N 0 3 593.592 5.654 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4cc(Cl)ccc4Cl)o3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000227082071 572149921 /nfs/dbraw/zinc/14/99/21/572149921.db2.gz UZEJOLNVKPMBNZ-CCDWMCETSA-N 0 3 550.354 6.213 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229590649 572154387 /nfs/dbraw/zinc/15/43/87/572154387.db2.gz QBNRBOVWXWPHPX-CILKRHGOSA-N 0 3 559.553 5.590 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000229938527 572171848 /nfs/dbraw/zinc/17/18/48/572171848.db2.gz BSYIHBQFXRTASG-ZGIBFIJWSA-N 0 3 579.565 5.182 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000229938527 572171853 /nfs/dbraw/zinc/17/18/53/572171853.db2.gz BSYIHBQFXRTASG-ZGIBFIJWSA-N 0 3 579.565 5.182 50 5 KKBAHN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@@]21C(=O)Nc2ccccc21 ZINC000229948361 572173114 /nfs/dbraw/zinc/17/31/14/572173114.db2.gz KUEKYYDBCBGJPW-OAJQQGRKSA-N 0 3 561.619 5.903 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000245246399 572219243 /nfs/dbraw/zinc/21/92/43/572219243.db2.gz KNSZFXQHZICIMJ-LDFQAZLFSA-N 0 3 589.670 5.645 50 5 KKBAHN CC(C)N(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245325683 572231957 /nfs/dbraw/zinc/23/19/57/572231957.db2.gz BZFAXROOJHIOOQ-OZXSUGGESA-N 0 3 543.561 6.519 50 5 KKBAHN CC(C)N(C[C@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245325681 572232056 /nfs/dbraw/zinc/23/20/56/572232056.db2.gz BZFAXROOJHIOOQ-BVAGGSTKSA-N 0 3 543.561 6.519 50 5 KKBAHN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000248294986 572257899 /nfs/dbraw/zinc/25/78/99/572257899.db2.gz WMZUMKLGYFTYLW-XTQYNZLPSA-N 0 3 535.600 5.492 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(Br)c4)[C@@H]3C2=O)cc1 ZINC000001900484 551730639 /nfs/dbraw/zinc/73/06/39/551730639.db2.gz PWBZMRUOQXZBRM-CCDWMCETSA-N 0 3 582.407 5.206 50 5 KKBAHN COc1ccc([C@@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002119155 551769771 /nfs/dbraw/zinc/76/97/71/551769771.db2.gz QWMDFCYRRJPCCR-NDEPHWFRSA-N 0 3 509.566 5.144 50 5 biogenic KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4cc(Cl)ccc4Cl)o3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000097954070 553821209 /nfs/dbraw/zinc/82/12/09/553821209.db2.gz UZEJOLNVKPMBNZ-UBFVSLLYSA-N 0 3 550.354 6.213 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000097954445 553823223 /nfs/dbraw/zinc/82/32/23/553823223.db2.gz VFDJNELIPCLBFQ-DSNGMDLFSA-N 0 3 550.354 6.213 50 5 KKBAHN c1ccc2cc3c(cc2c1)nccc3N1CCN(CCN2CCN(c3ccnc4cc5ccccc5cc43)CC2)CC1 ZINC000033353750 553926825 /nfs/dbraw/zinc/92/68/25/553926825.db2.gz DJSWKAQEKBRZAO-UHFFFAOYSA-N 0 3 552.726 6.034 50 5 biogenic KKBAHN CCN(CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2cc3c(cc2s1)OCCO3 ZINC000038144540 554266114 /nfs/dbraw/zinc/26/61/14/554266114.db2.gz IXBPSLWKPGVLHP-UHFFFAOYSA-N 0 3 529.618 5.316 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102744265 555035520 /nfs/dbraw/zinc/03/55/20/555035520.db2.gz XROAXZMEDVJKCF-PCCBWWKXSA-N 0 3 502.285 5.092 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)cc1 ZINC000102762435 555053312 /nfs/dbraw/zinc/05/33/12/555053312.db2.gz FVWZUVLOVQAJFF-TZRRMPRUSA-N 0 3 507.930 5.088 50 5 KKBAHN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@H](C(=O)c2cccs2)N2c3ccc(Cl)cc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000102893263 555130557 /nfs/dbraw/zinc/13/05/57/555130557.db2.gz LRNYNWZTGLBQKI-ANOKCIKSSA-N 0 3 582.037 6.166 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102894975 555133566 /nfs/dbraw/zinc/13/35/66/555133566.db2.gz BWYFQTHFDLOHJB-YPKYBTACSA-N 0 3 585.572 6.018 50 5 KKBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896316 555135963 /nfs/dbraw/zinc/13/59/63/555135963.db2.gz LBNYTRPIGAZBEM-NHKHRBQYSA-N 0 3 579.565 5.182 50 5 KKBAHN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCCC1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103021198 555212606 /nfs/dbraw/zinc/21/26/06/555212606.db2.gz QZJFJDRCCFZQJO-MDWZMJQESA-N 0 3 564.683 5.270 50 5 KKBAHN CC(C)N(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103435276 555417725 /nfs/dbraw/zinc/41/77/25/555417725.db2.gz BZFAXROOJHIOOQ-JYFHCDHNSA-N 0 3 543.561 6.519 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000106020943 571410916 /nfs/dbraw/zinc/41/09/16/571410916.db2.gz LBNYTRPIGAZBEM-MPFGFTFXSA-N 0 3 579.565 5.182 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccccc1I ZINC000150415431 571485510 /nfs/dbraw/zinc/48/55/10/571485510.db2.gz WCMTWYVEPIEPRK-UBFVSLLYSA-N 0 3 623.428 5.979 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000150436877 571496380 /nfs/dbraw/zinc/49/63/80/571496380.db2.gz AZARJFNQYOMLRF-FCEKVYKBSA-N 0 3 644.434 5.636 50 5 KKBAHN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150449878 571502138 /nfs/dbraw/zinc/50/21/38/571502138.db2.gz DLKFXFHHWOSJMG-OYRHQHFDSA-N 0 3 652.845 5.015 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000150648089 571525209 /nfs/dbraw/zinc/52/52/09/571525209.db2.gz KCQXYCBKGSSDBT-IDZRBWSNSA-N 0 3 629.647 5.202 50 5 KKBAHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@@H]2C1=O ZINC000227024565 572147694 /nfs/dbraw/zinc/14/76/94/572147694.db2.gz WUEIGWUXFIVMAO-HZFUHODCSA-N 0 3 549.539 5.174 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000230005755 572177617 /nfs/dbraw/zinc/17/76/17/572177617.db2.gz JWHXOMINVDSPGA-ZGIBFIJWSA-N 0 3 539.418 7.351 50 5 KKBAHN CCCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000239432818 572195596 /nfs/dbraw/zinc/19/55/96/572195596.db2.gz WNUSWKUQRMNRRP-ZONZVBGPSA-N 0 3 515.566 5.605 50 5 KKBAHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000245026615 572200895 /nfs/dbraw/zinc/20/08/95/572200895.db2.gz NDDWDIUNRULTLD-YPAWHYETSA-N 0 3 555.996 5.154 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000245325942 572232127 /nfs/dbraw/zinc/23/21/27/572232127.db2.gz ICIAMULZLRCHHA-OZNIXHKMSA-N 0 3 555.974 5.878 50 5 KKBAHN CC(C)CN(C[C@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 ZINC000245328326 572234809 /nfs/dbraw/zinc/23/48/09/572234809.db2.gz NCXGHNFYCSBDIO-VPUSJEBWSA-N 0 3 539.598 6.628 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@H]3C2=O)cc1 ZINC000245329048 572235130 /nfs/dbraw/zinc/23/51/30/572235130.db2.gz XFILOKFZRPTWTH-XKKJXBDVSA-N 0 3 623.662 6.412 50 5 KKBAHN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000248337232 572258310 /nfs/dbraw/zinc/25/83/10/572258310.db2.gz PPCVFMUUBPASDY-BQUCCUTGSA-N 0 3 561.619 5.903 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000253487469 572290539 /nfs/dbraw/zinc/29/05/39/572290539.db2.gz KSFYBRZTBGDRCL-UODPJZIASA-N 0 3 575.646 6.211 50 5 KKBAHN CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002228317 551797084 /nfs/dbraw/zinc/79/70/84/551797084.db2.gz OUQAJQQSRWOPBH-QFIPXVFZSA-N 0 3 527.514 5.237 50 5 KKBAHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000003915436 552421887 /nfs/dbraw/zinc/42/18/87/552421887.db2.gz OSFCMRGOZNQUSW-UHFFFAOYSA-N 0 3 563.654 5.560 50 5 investigational KKBAHN C[C@@H]1CCCN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000008744449 553134190 /nfs/dbraw/zinc/13/41/90/553134190.db2.gz VDQXLHDNELSSNI-HXUWFJFHSA-N 0 3 523.677 6.772 50 5 KKBAHN CC(C)(C)c1ccc2[nH]c3c(cc(NCCCN4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009014198 553200100 /nfs/dbraw/zinc/20/01/00/553200100.db2.gz YLLNFSHWVSZQTB-UHFFFAOYSA-N 0 3 537.704 7.162 50 5 KKBAHN COc1ccc(Nc2c3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3nc3c2CCCC3)cc1OC ZINC000020105313 553689463 /nfs/dbraw/zinc/68/94/63/553689463.db2.gz LADSATZRJVEIGD-UHFFFAOYSA-N 0 3 512.566 6.343 50 5 KKBAHN Cc1ccc(N(C[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000028642309 553843423 /nfs/dbraw/zinc/84/34/23/553843423.db2.gz YLOZAUDJNATGCP-MUUNZHRXSA-N 0 3 545.661 5.162 50 5 KKBAHN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000098000290 554049846 /nfs/dbraw/zinc/04/98/46/554049846.db2.gz SEYMZTBNRWSFSB-JBOQNHBVSA-N 0 3 565.582 5.624 50 5 KKBAHN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCCN1CCCCC1 ZINC000035872632 554087305 /nfs/dbraw/zinc/08/73/05/554087305.db2.gz ASANPMOADHPCJC-MHZLTWQESA-N 0 3 528.628 5.861 50 5 KKBAHN CC=c1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)C(CCC(=O)OC)C3C ZINC000100425575 554387066 /nfs/dbraw/zinc/38/70/66/554387066.db2.gz QYPDYOQKLXRZQA-PGRDOPGGSA-N 0 3 548.687 7.302 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102555189 554964068 /nfs/dbraw/zinc/96/40/68/554964068.db2.gz LEVZZQYMTBONFN-VJGNERBWSA-N 0 3 569.957 5.519 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102739773 555028648 /nfs/dbraw/zinc/02/86/48/555028648.db2.gz JWHXOMINVDSPGA-YTCPBCGMSA-N 0 3 539.418 7.351 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102758587 555050708 /nfs/dbraw/zinc/05/07/08/555050708.db2.gz XPVKFGFAWTVPEG-DSNGMDLFSA-N 0 3 534.355 6.106 50 5 KKBAHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000102762983 555053321 /nfs/dbraw/zinc/05/33/21/555053321.db2.gz YAXQSZGROMJYRA-XPWALMASSA-N 0 3 528.348 5.351 50 5 KKBAHN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000102899265 555138832 /nfs/dbraw/zinc/13/88/32/555138832.db2.gz KSFYBRZTBGDRCL-UUQNIDNHSA-N 0 3 575.646 6.211 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@@H]3C2=O)cc1 ZINC000102974279 555184012 /nfs/dbraw/zinc/18/40/12/555184012.db2.gz XFILOKFZRPTWTH-WIHCDAFUSA-N 0 3 623.662 6.412 50 5 KKBAHN O=C(c1cccs1)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000103551424 555443638 /nfs/dbraw/zinc/44/36/38/555443638.db2.gz LRNYNWZTGLBQKI-ALBQUZEBSA-N 0 3 582.037 6.166 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000106019028 571410651 /nfs/dbraw/zinc/41/06/51/571410651.db2.gz MGXMYFRTHHVETP-IDZRBWSNSA-N 0 3 593.592 5.654 50 5 KKBAHN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000150368814 571465496 /nfs/dbraw/zinc/46/54/96/571465496.db2.gz HPLNQCPCUACXLM-DHUJRADRSA-N 0 3 813.446 7.881 50 5 in-vitro KKBAHN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150657985 571527190 /nfs/dbraw/zinc/52/71/90/571527190.db2.gz DLKFXFHHWOSJMG-VDKIKQQVSA-N 0 3 652.845 5.015 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccccc1[N+](=O)[O-])C[C@H](C(C)(C)C)CC2 ZINC000229926404 572170242 /nfs/dbraw/zinc/17/02/42/572170242.db2.gz KNSZFXQHZICIMJ-OPZARENCSA-N 0 3 589.670 5.645 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000229926404 572170244 /nfs/dbraw/zinc/17/02/44/572170244.db2.gz KNSZFXQHZICIMJ-OPZARENCSA-N 0 3 589.670 5.645 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(Br)c4)[C@@H]3C2=O)cc1 ZINC000229949998 572173425 /nfs/dbraw/zinc/17/34/25/572173425.db2.gz PWBZMRUOQXZBRM-ISJGIBHGSA-N 0 3 582.407 5.206 50 5 KKBAHN CCOC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4C)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2 ZINC000238899369 572188931 /nfs/dbraw/zinc/18/89/31/572188931.db2.gz GAKOOUXIFVPRHC-UBFVSLLYSA-N 0 3 561.616 5.071 50 5 KKBAHN CC(C)CN(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 ZINC000245328325 572234796 /nfs/dbraw/zinc/23/47/96/572234796.db2.gz NCXGHNFYCSBDIO-BDYUSTAISA-N 0 3 539.598 6.628 50 5 KKBAHN O=C(c1cccs1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247312105 572241313 /nfs/dbraw/zinc/24/13/13/572241313.db2.gz ITCOWSBAYTXBHQ-ALBQUZEBSA-N 0 3 547.592 5.512 50 5 KKBAHN O=C(c1cccc([N+](=O)[O-])c1)C1[C@@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247308460 572241360 /nfs/dbraw/zinc/24/13/60/572241360.db2.gz HNXUXIGIRRUIAS-BYBRNZAOSA-N 0 3 547.592 5.512 50 5 KKBAHN O=C(c1ccccc1F)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247334064 572241572 /nfs/dbraw/zinc/24/15/72/572241572.db2.gz QBNRBOVWXWPHPX-YGGCMVMVSA-N 0 3 559.553 5.590 50 5 KKBAHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4c(c3)[nH]c3c(OC)cccc3c4=O)cc1)CC2 ZINC000575409807 1071137862 /nfs/dbraw/zinc/13/78/62/1071137862.db2.gz PWFIICARQQOYMH-UHFFFAOYSA-N 0 3 563.654 5.560 50 5 KKBAHN COc1ccc([C@@H]2NCCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000001792446 551701870 /nfs/dbraw/zinc/70/18/70/551701870.db2.gz RAWZGESMSUPYKV-YTTGMZPUSA-N 0 3 549.627 6.786 50 5 biogenic KKBAHN C[C@@H]1CCCCN1CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12 ZINC000008738084 553130775 /nfs/dbraw/zinc/13/07/75/553130775.db2.gz LOBLGSUWEVUGPY-HXUWFJFHSA-N 0 3 523.677 6.915 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000009303785 553236608 /nfs/dbraw/zinc/23/66/08/553236608.db2.gz HYBUQLUCDVUQJM-UBFVSLLYSA-N 0 3 515.909 5.559 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccccc1 ZINC000013776667 553489948 /nfs/dbraw/zinc/48/99/48/553489948.db2.gz ZKZRMTNQMHPEDV-DSNGMDLFSA-N 0 3 515.909 5.559 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4cc(Cl)ccc4Cl)o3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000097954071 553821337 /nfs/dbraw/zinc/82/13/37/553821337.db2.gz UZEJOLNVKPMBNZ-DSNGMDLFSA-N 0 3 550.354 6.213 50 5 KKBAHN CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000097954450 553823192 /nfs/dbraw/zinc/82/31/92/553823192.db2.gz JUHLQQJCOCXAQM-VJGNERBWSA-N 0 3 531.565 5.224 50 5 KKBAHN Nc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-] ZINC000097984883 554019352 /nfs/dbraw/zinc/01/93/52/554019352.db2.gz XCSQPUZKGQYUKT-UHFFFAOYSA-N 0 3 640.792 5.790 50 5 KKBAHN CCN1CCN(c2ccc(Nc3nc(/C=C\c4ccc(Cl)cc4)nc4cc5ccccc5cc43)cc2)CC1 ZINC000055214839 554350684 /nfs/dbraw/zinc/35/06/84/554350684.db2.gz SOFRAPYDFFZZEY-SXGWCWSVSA-N 0 3 520.080 7.492 50 5 KKBAHN CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000101126939 554645688 /nfs/dbraw/zinc/64/56/88/554645688.db2.gz JUHLQQJCOCXAQM-PFBJBMPXSA-N 0 3 531.565 5.224 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102767787 555055823 /nfs/dbraw/zinc/05/58/23/555055823.db2.gz NOMWOLSPSJFZEY-TZRRMPRUSA-N 0 3 507.930 5.088 50 5 KKBAHN CCOC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2 ZINC000102862078 555092025 /nfs/dbraw/zinc/09/20/25/555092025.db2.gz GAKOOUXIFVPRHC-CCDWMCETSA-N 0 3 561.616 5.071 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871708 555102453 /nfs/dbraw/zinc/10/24/53/555102453.db2.gz NZYFSQLOPMUSLX-PFBJBMPXSA-N 0 3 553.502 5.004 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871716 555102717 /nfs/dbraw/zinc/10/27/17/555102717.db2.gz NZYFSQLOPMUSLX-VJGNERBWSA-N 0 3 553.502 5.004 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896823 555136929 /nfs/dbraw/zinc/13/69/29/555136929.db2.gz BBUWHNWAKLCWMN-PFBJBMPXSA-N 0 3 569.957 5.519 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896823 555136933 /nfs/dbraw/zinc/13/69/33/555136933.db2.gz BBUWHNWAKLCWMN-PFBJBMPXSA-N 0 3 569.957 5.519 50 5 KKBAHN O=C(c1cccs1)C1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103547509 555441584 /nfs/dbraw/zinc/44/15/84/555441584.db2.gz ITCOWSBAYTXBHQ-MFUXGYHDSA-N 0 3 547.592 5.512 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000105796614 571408968 /nfs/dbraw/zinc/40/89/68/571408968.db2.gz ICIAMULZLRCHHA-UPRLRBBYSA-N 0 3 555.974 5.878 50 5 KKBAHN O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000106013543 571410225 /nfs/dbraw/zinc/41/02/25/571410225.db2.gz VQGSKWNCKIQRPO-ISJGIBHGSA-N 0 3 594.805 6.322 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000106013543 571410226 /nfs/dbraw/zinc/41/02/26/571410226.db2.gz VQGSKWNCKIQRPO-ISJGIBHGSA-N 0 3 594.805 6.322 50 5 KKBAHN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000106016258 571410369 /nfs/dbraw/zinc/41/03/69/571410369.db2.gz FHJDUXIIMCMZBY-OYUWMTPXSA-N 0 3 604.402 6.172 50 5 KKBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000106016293 571410580 /nfs/dbraw/zinc/41/05/80/571410580.db2.gz SUUFERUYZMLAHJ-MPFGFTFXSA-N 0 3 614.010 5.836 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000150648083 571525151 /nfs/dbraw/zinc/52/51/51/571525151.db2.gz KCQXYCBKGSSDBT-FRXPANAUSA-N 0 3 629.647 5.202 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000227015078 572146987 /nfs/dbraw/zinc/14/69/87/572146987.db2.gz WHUILLXMHGBPRO-GMQQYTKMSA-N 0 3 650.463 5.176 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000227073189 572149051 /nfs/dbraw/zinc/14/90/51/572149051.db2.gz ZOBFGCHQGWUOAD-GMQQYTKMSA-N 0 3 606.012 5.067 50 5 KKBAHN O=C(c1cccs1)[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 ZINC000229862242 572162008 /nfs/dbraw/zinc/16/20/08/572162008.db2.gz HNXUXIGIRRUIAS-ALBQUZEBSA-N 0 3 547.592 5.512 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000229874649 572164443 /nfs/dbraw/zinc/16/44/43/572164443.db2.gz ZSYZZLHPWWHBHK-QNXXSHKYSA-N 0 3 739.803 6.873 50 5 KKBAHN O=C1[C@@H]2C(=C([O-])N1c1ccccc1I)ON(c1ccccc1)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000229886749 572165110 /nfs/dbraw/zinc/16/51/10/572165110.db2.gz WCMTWYVEPIEPRK-CCDWMCETSA-N 0 3 623.428 5.979 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccccc1I ZINC000229886749 572165113 /nfs/dbraw/zinc/16/51/13/572165113.db2.gz WCMTWYVEPIEPRK-CCDWMCETSA-N 0 3 623.428 5.979 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000229893528 572166201 /nfs/dbraw/zinc/16/62/01/572166201.db2.gz NOMWOLSPSJFZEY-RBZQAINGSA-N 0 3 507.930 5.088 50 5 KKBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Br)cc4)o3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000229925684 572170283 /nfs/dbraw/zinc/17/02/83/572170283.db2.gz HLZGPFAMGMVLRE-ISJGIBHGSA-N 0 3 560.360 5.668 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccccc1[N+](=O)[O-])C[C@@H](C(C)(C)C)CC2 ZINC000229926398 572170405 /nfs/dbraw/zinc/17/04/05/572170405.db2.gz KNSZFXQHZICIMJ-QDGYSGKQSA-N 0 3 589.670 5.645 50 5 KKBAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000229926398 572170409 /nfs/dbraw/zinc/17/04/09/572170409.db2.gz KNSZFXQHZICIMJ-QDGYSGKQSA-N 0 3 589.670 5.645 50 5 KKBAHN CCOC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4C)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2 ZINC000229969323 572175353 /nfs/dbraw/zinc/17/53/53/572175353.db2.gz GAKOOUXIFVPRHC-ISJGIBHGSA-N 0 3 561.616 5.071 50 5 KKBAHN CCOC(=O)c1sc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OC(=O)c3ccccc3)c(OC)c2)c(C(=O)OC)c1C ZINC000245245686 572218015 /nfs/dbraw/zinc/21/80/15/572218015.db2.gz FXZOKGRNFKHJRE-JCYYIGJDSA-N 0 3 715.693 5.207 50 5 KKBAHN CCOC(=O)c1sc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)c(C(=O)OC)c1C ZINC000245245686 572218019 /nfs/dbraw/zinc/21/80/19/572218019.db2.gz FXZOKGRNFKHJRE-JCYYIGJDSA-N 0 3 715.693 5.207 50 5 KKBAHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000245247800 572221227 /nfs/dbraw/zinc/22/12/27/572221227.db2.gz XPVKFGFAWTVPEG-ISJGIBHGSA-N 0 3 534.355 6.106 50 5 KKBAHN CC(C)N(C[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326008 572232470 /nfs/dbraw/zinc/23/24/70/572232470.db2.gz CTVVXNGNSQZUGW-HOFKKMOUSA-N 0 3 543.561 6.519 50 5 KKBAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000245326444 572232563 /nfs/dbraw/zinc/23/25/63/572232563.db2.gz KCQXYCBKGSSDBT-DYIKCSJPSA-N 0 3 629.647 5.202 50 5 KKBAHN