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([N-]c1nccc2cc(Br)ccc21)c1sc(Br)cc1[N+](=O)[O-] ZINC001436536403 1065349298 /nfs/dbraw/zinc/34/92/98/1065349298.db2.gz YYJDXPMIGCYPJH-UHFFFAOYSA-N -1 3 457.103 4.982 20 5 JJBDHM Cc1cc(Cl)c(C(=O)[N-]c2c(F)cc(I)cc2F)cc1[N+](=O)[O-] ZINC001436742060 1065434867 /nfs/dbraw/zinc/43/48/67/1065434867.db2.gz XKKGEYBBYGTKLD-UHFFFAOYSA-N -1 3 452.582 4.692 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCCOc3ccccc3F)c([N+](=O)[O-])c2)c(C)c1 ZINC001458081919 1066970059 /nfs/dbraw/zinc/97/00/59/1066970059.db2.gz FPUUGPYJDRSRFO-UHFFFAOYSA-N -1 3 459.499 4.642 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCCCNc3ccccc3)c([N+](=O)[O-])c2)c(C)c1 ZINC001458142322 1066986733 /nfs/dbraw/zinc/98/67/33/1066986733.db2.gz APQQYQXDIVRYQJ-UHFFFAOYSA-N -1 3 454.552 4.927 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC[C@@]4(CC4(F)F)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC001458469056 1067069962 /nfs/dbraw/zinc/06/99/62/1067069962.db2.gz NVIFGUDGGICFQM-HXUWFJFHSA-N -1 3 451.495 4.638 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CC2(c3cccs3)CCCCC2)c(Br)c1 ZINC001463139345 1068300123 /nfs/dbraw/zinc/30/01/23/1068300123.db2.gz XEODVQFZPGEOMH-UHFFFAOYSA-N -1 3 459.387 4.599 20 5 JJBDHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)c1ccc(Oc2cccnc2)cc1 ZINC001463662908 1068487134 /nfs/dbraw/zinc/48/71/34/1068487134.db2.gz JDVFELQUSNFKIE-GFCCVEGCSA-N -1 3 451.863 4.614 20 5 JJBDHM COC(=O)c1cc([N-]C(=O)c2c(C)onc2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1 ZINC001456639195 1066654670 /nfs/dbraw/zinc/65/46/70/1066654670.db2.gz IKGSBESLYWWOJH-UHFFFAOYSA-N -1 3 450.234 4.904 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](C)CCc3cccn3C)c([N+](=O)[O-])c2)c(C)c1 ZINC001458182559 1066998912 /nfs/dbraw/zinc/99/89/12/1066998912.db2.gz BVWUTHDJHMGPGM-SFHVURJKSA-N -1 3 456.568 4.784 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)c2ccc3c(c2)CCCO3)c(Cl)c1 ZINC001463049457 1068265621 /nfs/dbraw/zinc/26/56/21/1068265621.db2.gz RGRMEGYWSXRSST-QFIPXVFZSA-N -1 3 458.923 4.641 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccccc2F)C2CCCC2)c(Br)c1 ZINC001463280216 1068343172 /nfs/dbraw/zinc/34/31/72/1068343172.db2.gz AXZLFAAMPPUIFV-SFHVURJKSA-N -1 3 457.321 4.706 20 5 JJBDHM O=C(NCc1cc(=O)[n-]c(C2CCC2)n1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC001454297062 1066266232 /nfs/dbraw/zinc/26/62/32/1066266232.db2.gz OTXMEIUSVFVPII-UHFFFAOYSA-N -1 3 454.870 4.734 20 5 JJBDHM COc1cc([C@@H](C)[N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1OC1CCCC1 ZINC001462844235 1068187552 /nfs/dbraw/zinc/18/75/52/1068187552.db2.gz AVOSDPLKMPFNGL-CYBMUJFWSA-N -1 3 454.932 4.618 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](Cc2ccccc2)c2cccs2)c(C(F)(F)F)c1 ZINC001463078315 1068280035 /nfs/dbraw/zinc/28/00/35/1068280035.db2.gz HNWQLULAYSBIJM-MRXNPFEDSA-N -1 3 456.467 4.937 20 5 JJBDHM Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)[N-]c1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1 ZINC001457613560 1066878606 /nfs/dbraw/zinc/87/86/06/1066878606.db2.gz PLQUADRUFYFMKT-UHFFFAOYSA-N -1 3 458.356 4.614 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](c3cnn(C)c3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC001458674543 1067106324 /nfs/dbraw/zinc/10/63/24/1067106324.db2.gz PSAYNHJHFFFLLE-QFIPXVFZSA-N -1 3 457.556 4.555 20 5 JJBDHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)c1ccc(Oc2cccnc2)cc1 ZINC001463662910 1068487111 /nfs/dbraw/zinc/48/71/11/1068487111.db2.gz JDVFELQUSNFKIE-LBPRGKRZSA-N -1 3 451.863 4.614 20 5 JJBDHM CSc1cnn(-c2ccccc2)c1[N-]C(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-] ZINC001435490185 1064786924 /nfs/dbraw/zinc/78/69/24/1064786924.db2.gz BUJVFGJAUMCLTG-UHFFFAOYSA-N -1 3 452.414 4.696 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](C3CCC3)[C@@H]3CCOC3)c([N+](=O)[O-])c2)c(C)c1 ZINC001458546832 1067085810 /nfs/dbraw/zinc/08/58/10/1067085810.db2.gz JCHOQMTTZBOOOE-JPYJTQIMSA-N -1 3 459.568 4.630 20 5 JJBDHM Cc1ccc(Sc2ccc(C(=O)Nc3cc(-c4nnn[n-]4)ccc3F)cc2[N+](=O)[O-])cc1 ZINC001460790843 1067723944 /nfs/dbraw/zinc/72/39/44/1067723944.db2.gz YXECAAHQEKQPOD-UHFFFAOYSA-N -1 3 450.455 4.626 20 5 JJBDHM Cc1ccc(Sc2ccc(C(=O)Nc3cc(-c4nn[n-]n4)ccc3F)cc2[N+](=O)[O-])cc1 ZINC001460790843 1067723951 /nfs/dbraw/zinc/72/39/51/1067723951.db2.gz YXECAAHQEKQPOD-UHFFFAOYSA-N -1 3 450.455 4.626 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2F)C2CCCC2)c(Br)c1 ZINC001463280211 1068343210 /nfs/dbraw/zinc/34/32/10/1068343210.db2.gz AXZLFAAMPPUIFV-GOSISDBHSA-N -1 3 457.321 4.706 20 5 JJBDHM C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)c1ccc(OC(F)(F)F)cc1 ZINC001463655326 1068483211 /nfs/dbraw/zinc/48/32/11/1068483211.db2.gz TUUQUPAHFGJMNC-QMMMGPOBSA-N -1 3 459.229 4.840 20 5 JJBDHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3cc(Cl)c(C)cc3[N+](=O)[O-])cc2)cc1 ZINC001440520716 1065946767 /nfs/dbraw/zinc/94/67/67/1065946767.db2.gz QEUJPDXUAOLVCF-UHFFFAOYSA-N -1 3 459.911 4.918 20 5 JJBDHM Cc1cc(S(=O)(=O)[N-][C@@H](c2ccc(F)cc2)c2ccccc2Cl)c(F)cc1[N+](=O)[O-] ZINC001462863002 1068195102 /nfs/dbraw/zinc/19/51/02/1068195102.db2.gz MMBNQBIFBMEUBD-FQEVSTJZSA-N -1 3 452.866 4.903 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccc(Cl)cc2)C2CCC2)c(Br)c1 ZINC001463052649 1068266947 /nfs/dbraw/zinc/26/69/47/1068266947.db2.gz FMSLPBLOBMNTAV-KRWDZBQOSA-N -1 3 459.749 4.830 20 5 JJBDHM O=[N+]([O-])c1cc(Cl)ccc1CC[N-]S(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC001463410079 1068387610 /nfs/dbraw/zinc/38/76/10/1068387610.db2.gz ILCBHZPMRMAALG-UHFFFAOYSA-N -1 3 458.348 4.546 20 5 JJBDHM O=C(Nc1ccc(Br)c(OCC2CCCCC2)c1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC001458022072 1066957799 /nfs/dbraw/zinc/95/77/99/1066957799.db2.gz GJNLPXXWBFDEEN-UHFFFAOYSA-N -1 3 450.289 4.669 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC[C@]4(CC4(F)F)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC001458469053 1067070072 /nfs/dbraw/zinc/07/00/72/1067070072.db2.gz NVIFGUDGGICFQM-FQEVSTJZSA-N -1 3 451.495 4.638 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CC4(CCCC4)OC[C@H]3C)c([N+](=O)[O-])c2)c(C)c1 ZINC001458501325 1067076012 /nfs/dbraw/zinc/07/60/12/1067076012.db2.gz FCKXVGXQQXMBBA-GOSISDBHSA-N -1 3 459.568 4.550 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](c2ccc(Cl)cc2)C2CCC2)c(Br)c1 ZINC001463052657 1068266966 /nfs/dbraw/zinc/26/69/66/1068266966.db2.gz FMSLPBLOBMNTAV-QGZVFWFLSA-N -1 3 459.749 4.830 20 5 JJBDHM CSc1cc(Cl)c(C(F)(F)F)cc1[N-]C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC001438093108 1065668424 /nfs/dbraw/zinc/66/84/24/1065668424.db2.gz NZDNXAQVSYDABJ-UHFFFAOYSA-N -1 3 457.821 4.822 20 5 JJBDHM COc1ccc(CNc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c(F)c1 ZINC001458263954 1067016238 /nfs/dbraw/zinc/01/62/38/1067016238.db2.gz ICMHEBCGWCQYFU-UHFFFAOYSA-N -1 3 459.499 4.772 20 5 JJBDHM Cc1ccc(C(=O)c2c([N-]C(=O)c3cc([N+](=O)[O-])cc(C)c3F)sc3c2CCOC3)cc1 ZINC001458841231 1067168255 /nfs/dbraw/zinc/16/82/55/1067168255.db2.gz YVWPTYMMDHMVED-UHFFFAOYSA-N -1 3 454.479 4.968 20 5 JJBDHM COc1c([O-])ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC001461897528 1067956983 /nfs/dbraw/zinc/95/69/83/1067956983.db2.gz IRDRXVUVENYVOY-INIZCTEOSA-N -1 3 454.310 4.609 20 5 JJBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]Cc1cccc(Oc2ccccc2)c1 ZINC001462838508 1068185883 /nfs/dbraw/zinc/18/58/83/1068185883.db2.gz TYERIAQNOCWWHA-UHFFFAOYSA-N -1 3 452.410 4.884 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)c2ccc3c(c2)CCCO3)c(Cl)c1 ZINC001463049451 1068265501 /nfs/dbraw/zinc/26/55/01/1068265501.db2.gz RGRMEGYWSXRSST-JOCHJYFZSA-N -1 3 458.923 4.641 20 5 JJBDHM Cc1cc(S(=O)(=O)[N-]Cc2ccc(Oc3ccccc3F)c(F)c2)c(F)cc1[N+](=O)[O-] ZINC001463192582 1068315986 /nfs/dbraw/zinc/31/59/86/1068315986.db2.gz IXOKZWFSQMHHNO-UHFFFAOYSA-N -1 3 452.410 4.591 20 5 JJBDHM Cc1cc(S(=O)(=O)[N-]CCSCc2ccc(Cl)cc2Cl)c(F)cc1[N+](=O)[O-] ZINC001463422585 1068392775 /nfs/dbraw/zinc/39/27/75/1068392775.db2.gz YPSVNUQMIKQBNV-UHFFFAOYSA-N -1 3 453.344 4.561 20 5 JJBDHM COC(=O)c1cc([N-]C(=O)c2c(C)onc2-c2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC001435231482 1064611579 /nfs/dbraw/zinc/61/15/79/1064611579.db2.gz VHAZLJFQNJJUNQ-UHFFFAOYSA-N -1 3 450.234 4.904 20 5 JJBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]C1(c2ccc(F)cc2F)CCCC1 ZINC001463430319 1068394684 /nfs/dbraw/zinc/39/46/84/1068394684.db2.gz CUHYPXJJHULLPZ-UHFFFAOYSA-N -1 3 450.385 4.640 20 5 JJBDHM C[C@H](C[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(C(F)(F)F)cc1 ZINC001463532508 1068430008 /nfs/dbraw/zinc/43/00/08/1068430008.db2.gz KTJBRCLJBHGMAE-SNVBAGLBSA-N -1 3 456.364 4.714 20 5 JJBDHM O=C([N-]c1cc(Cl)ccc1SCC(F)(F)F)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC001360826071 1065938489 /nfs/dbraw/zinc/93/84/89/1065938489.db2.gz RVFIZEWFJLDXLT-UHFFFAOYSA-N -1 3 457.821 4.736 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](C)CCc3cccn3C)c([N+](=O)[O-])c2)c(C)c1 ZINC001458182556 1066999063 /nfs/dbraw/zinc/99/90/63/1066999063.db2.gz BVWUTHDJHMGPGM-GOSISDBHSA-N -1 3 456.568 4.784 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](c3cnn(C)c3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC001458674537 1067106372 /nfs/dbraw/zinc/10/63/72/1067106372.db2.gz PSAYNHJHFFFLLE-JOCHJYFZSA-N -1 3 457.556 4.555 20 5 JJBDHM COc1cc(C(=O)[N-]c2cccc([N+](=O)[O-])c2Cl)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC001460015400 1067528789 /nfs/dbraw/zinc/52/87/89/1067528789.db2.gz BBIWIWWIJOTATQ-UHFFFAOYSA-N -1 3 457.826 4.996 20 5 JJBDHM COc1c([O-])ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC001461897530 1067957167 /nfs/dbraw/zinc/95/71/67/1067957167.db2.gz IRDRXVUVENYVOY-MRXNPFEDSA-N -1 3 454.310 4.609 20 5 JJBDHM COc1cc([C@H](C)[N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1OC1CCCC1 ZINC001462844239 1068187471 /nfs/dbraw/zinc/18/74/71/1068187471.db2.gz AVOSDPLKMPFNGL-ZDUSSCGKSA-N -1 3 454.932 4.618 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C2(c3ccc(Br)cc3)CCCC2)c(Cl)c1 ZINC001462856960 1068192996 /nfs/dbraw/zinc/19/29/96/1068192996.db2.gz AREDCAMLHGACAN-UHFFFAOYSA-N -1 3 459.749 4.759 20 5 JJBDHM Cc1cc(S(=O)(=O)[N-][C@@](C)(c2ccc(Br)cc2)C(C)C)c(F)cc1[N+](=O)[O-] ZINC001463514553 1068425335 /nfs/dbraw/zinc/42/53/35/1068425335.db2.gz RYUQBKKSHSVLLI-GOSISDBHSA-N -1 3 459.337 4.655 20 5 JJBDHM C[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC001463533431 1068431010 /nfs/dbraw/zinc/43/10/10/1068431010.db2.gz YCCJXBWIBGFSIH-JTQLQIEISA-N -1 3 456.364 4.714 20 5 JJBDHM O=C([N-]c1cccc2c(Br)ccnc12)c1sc(Br)cc1[N+](=O)[O-] ZINC001460113274 1067557592 /nfs/dbraw/zinc/55/75/92/1067557592.db2.gz DJWUPIJAVJTQDI-UHFFFAOYSA-N -1 3 457.103 4.982 20 5 JJBDHM CN(C)c1cc(F)c(C(=O)[N-]c2nnc(-c3ccc(C(F)(F)F)cc3)s2)cc1[N+](=O)[O-] ZINC001462066484 1067995089 /nfs/dbraw/zinc/99/50/89/1067995089.db2.gz QVXFUMMPWJEYBZ-UHFFFAOYSA-N -1 3 455.393 4.590 20 5 JJBDHM CC(C)(C)C[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)c1ccc(F)cc1 ZINC001462853062 1068191152 /nfs/dbraw/zinc/19/11/52/1068191152.db2.gz XSNSQWOQHDMLRO-MRXNPFEDSA-N -1 3 459.337 4.952 20 5 JJBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H](CC2CCCC2)c2ccccc2)c1 ZINC001463373138 1068375876 /nfs/dbraw/zinc/37/58/76/1068375876.db2.gz FCYPSWRXJZYDDO-SFHVURJKSA-N -1 3 453.358 4.957 20 5 JJBDHM C[C@@H](C[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(C(F)(F)F)cc1 ZINC001463532506 1068429986 /nfs/dbraw/zinc/42/99/86/1068429986.db2.gz KTJBRCLJBHGMAE-JTQLQIEISA-N -1 3 456.364 4.714 20 5 JJBDHM COC(=O)c1cc([N-]C(=O)c2c(C)onc2-c2cccc(Cl)c2Cl)cc([N+](=O)[O-])c1 ZINC001360852682 1065967968 /nfs/dbraw/zinc/96/79/68/1065967968.db2.gz LJPWFMIDJBKIII-UHFFFAOYSA-N -1 3 450.234 4.904 20 5 JJBDHM Nc1cccc([N+](=O)[O-])c1C(=O)[N-]c1nnc(SCc2c(Cl)cccc2Cl)s1 ZINC001442100216 1066092955 /nfs/dbraw/zinc/09/29/55/1066092955.db2.gz KEPLAJXLCUYCFA-UHFFFAOYSA-N -1 3 456.336 4.880 20 5 JJBDHM COc1ccc(Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c(OC)c1 ZINC001458072386 1066967167 /nfs/dbraw/zinc/96/71/67/1066967167.db2.gz QLGRVVZTQRWXFE-UHFFFAOYSA-N -1 3 457.508 4.773 20 5 JJBDHM COc1cccc(CNc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c1C ZINC001458503801 1067076778 /nfs/dbraw/zinc/07/67/78/1067076778.db2.gz WVBIMCIBUPUEKI-UHFFFAOYSA-N -1 3 455.536 4.942 20 5 JJBDHM O=C([N-]c1nnc(-c2c(F)cccc2Cl)s1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC001459135726 1067258582 /nfs/dbraw/zinc/25/85/82/1067258582.db2.gz SNYWXJYHXCFGLP-UHFFFAOYSA-N -1 3 457.668 4.921 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)C2CCCCC2)c(Br)c1 ZINC001462833542 1068183858 /nfs/dbraw/zinc/18/38/58/1068183858.db2.gz UMIFJQUNAJGKFC-LJQANCHMSA-N -1 3 453.358 4.957 20 5 JJBDHM O=C([N-]c1nnc(-c2cccc(Br)c2)s1)c1ccc([N+](=O)[O-])c2cccnc12 ZINC001435161279 1064556864 /nfs/dbraw/zinc/55/68/64/1064556864.db2.gz CNMWHRQZVDOHQH-UHFFFAOYSA-N -1 3 456.281 4.676 20 5 JJBDHM COc1ccc(F)c(CNc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c1 ZINC001458497641 1067075084 /nfs/dbraw/zinc/07/50/84/1067075084.db2.gz BOGUJFGMFLMLNZ-UHFFFAOYSA-N -1 3 459.499 4.772 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](C3CCC3)[C@H]3CCOC3)c([N+](=O)[O-])c2)c(C)c1 ZINC001458546835 1067085678 /nfs/dbraw/zinc/08/56/78/1067085678.db2.gz JCHOQMTTZBOOOE-MBSDFSHPSA-N -1 3 459.568 4.630 20 5 JJBDHM Cc1ccc(C(=O)c2c([N-]C(=O)c3nn(C)cc3[N+](=O)[O-])sc3c2CCC(C)(C)C3)cc1 ZINC001458621266 1067097336 /nfs/dbraw/zinc/09/73/36/1067097336.db2.gz CCUFXNZJMJQIAC-UHFFFAOYSA-N -1 3 452.536 4.696 20 5 JJBDHM Cc1cc(S(=O)(=O)[N-][C@H](c2ccc(F)cc2)c2ccccc2Cl)c(F)cc1[N+](=O)[O-] ZINC001462863009 1068195249 /nfs/dbraw/zinc/19/52/49/1068195249.db2.gz MMBNQBIFBMEUBD-HXUWFJFHSA-N -1 3 452.866 4.903 20 5 JJBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H](CC2CCCC2)c2ccccc2)c1 ZINC001463373136 1068375793 /nfs/dbraw/zinc/37/57/93/1068375793.db2.gz FCYPSWRXJZYDDO-GOSISDBHSA-N -1 3 453.358 4.957 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(-c3ccccc3)s2)c(Br)c1 ZINC001464132856 1068628486 /nfs/dbraw/zinc/62/84/86/1068628486.db2.gz AWORXCMEQUVROH-UHFFFAOYSA-N -1 3 453.339 4.564 20 5 JJBDHM COc1cccc(CN(C)c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c1 ZINC001458056886 1066963697 /nfs/dbraw/zinc/96/36/97/1066963697.db2.gz FDYRHOGTXFIRDH-UHFFFAOYSA-N -1 3 455.536 4.657 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCCC3SCCS3)c([N+](=O)[O-])c2)c(C)c1 ZINC001458518794 1067079406 /nfs/dbraw/zinc/07/94/06/1067079406.db2.gz ZLZSIJRFEVOHCQ-UHFFFAOYSA-N -1 3 453.611 4.621 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](C3CCC3)[C@H]3CCOC3)c([N+](=O)[O-])c2)c(C)c1 ZINC001458546827 1067085503 /nfs/dbraw/zinc/08/55/03/1067085503.db2.gz JCHOQMTTZBOOOE-FDDCHVKYSA-N -1 3 459.568 4.630 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)c2cccs2)c(C(F)(F)F)c1 ZINC001463078313 1068279995 /nfs/dbraw/zinc/27/99/95/1068279995.db2.gz HNWQLULAYSBIJM-INIZCTEOSA-N -1 3 456.467 4.937 20 5 JJBDHM Cc1cc(S(=O)(=O)[N-][C@](C)(c2ccc(Br)cc2)C(C)C)c(F)cc1[N+](=O)[O-] ZINC001463514556 1068425208 /nfs/dbraw/zinc/42/52/08/1068425208.db2.gz RYUQBKKSHSVLLI-SFHVURJKSA-N -1 3 459.337 4.655 20 5 JJBDHM O=C([N-]c1nnc(Cc2cccc(Cl)c2)s1)c1cc(Br)cc([N+](=O)[O-])c1 ZINC001457117411 1066766541 /nfs/dbraw/zinc/76/65/41/1066766541.db2.gz ZQIVGOCWKBWVKO-UHFFFAOYSA-N -1 3 453.705 4.705 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CC4(CCCC4)OC[C@@H]3C)c([N+](=O)[O-])c2)c(C)c1 ZINC001458501327 1067075766 /nfs/dbraw/zinc/07/57/66/1067075766.db2.gz FCKXVGXQQXMBBA-SFHVURJKSA-N -1 3 459.568 4.550 20 5 JJBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)C2CCCCC2)c(Br)c1 ZINC001462833540 1068183090 /nfs/dbraw/zinc/18/30/90/1068183090.db2.gz UMIFJQUNAJGKFC-IBGZPJMESA-N -1 3 453.358 4.957 20 5 JJBDHM CC(C)(C)C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)c1ccc(F)cc1 ZINC001462853058 1068191022 /nfs/dbraw/zinc/19/10/22/1068191022.db2.gz XSNSQWOQHDMLRO-INIZCTEOSA-N -1 3 459.337 4.952 20 5 JJBDHM Cc1cc(S(=O)(=O)[N-]Cc2ccccc2COc2ccccc2Cl)c([N+](=O)[O-])s1 ZINC001463086340 1068282512 /nfs/dbraw/zinc/28/25/12/1068282512.db2.gz CPJMVAFYJAEIKJ-UHFFFAOYSA-N -1 3 452.941 4.676 20 5 JJBDHM C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC001463533432 1068430956 /nfs/dbraw/zinc/43/09/56/1068430956.db2.gz YCCJXBWIBGFSIH-SNVBAGLBSA-N -1 3 456.364 4.714 20 5 JJBDHM COc1cccc([C@@H]2C[C@H]2Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c1 ZINC001458375431 1067045905 /nfs/dbraw/zinc/04/59/05/1067045905.db2.gz CLYHLFOVHNLFQM-NZQKXSOJSA-N -1 3 467.547 4.989 20 5 JJBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](C3CCC3)[C@@H]3CCOC3)c([N+](=O)[O-])c2)c(C)c1 ZINC001458546838 1067085609 /nfs/dbraw/zinc/08/56/09/1067085609.db2.gz JCHOQMTTZBOOOE-WZONZLPQSA-N -1 3 459.568 4.630 20 5 JJBDHM