smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCOCC2)n1 ZINC000009113758 554900985 /nfs/dbraw/zinc/90/09/85/554900985.db2.gz LYBLRLJPHKNEDH-UHFFFAOYSA-N 0 2 468.314 3.232 50 5 JGBALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC(C)CC1 ZINC000009467680 555245281 /nfs/dbraw/zinc/24/52/81/555245281.db2.gz NYHOLZQLFMURNC-MRXNPFEDSA-N 0 2 475.523 3.199 50 5 JGBALN COc1ccc(-n2c(C)nc3ccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3c2=O)cc1 ZINC000023143967 556022519 /nfs/dbraw/zinc/02/25/19/556022519.db2.gz JZMWYBONAIJZKE-UHFFFAOYSA-N 0 2 466.475 3.412 50 5 JGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000015938985 556075341 /nfs/dbraw/zinc/07/53/41/556075341.db2.gz NHLQWTDDOZDGGM-OBXYEHHASA-N 0 2 499.932 3.066 50 5 JGBALN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cn1 ZINC000013129645 556353293 /nfs/dbraw/zinc/35/32/93/556353293.db2.gz WYECELYIJYZOOP-UHFFFAOYSA-N 0 2 478.914 3.401 50 5 JGBALN Cc1cccc(-c2c3c(c4n2C(C)(C)CO[C@@H]4c2cc([N+](=O)[O-])ccc2O)n(C)c(=O)n(C)c3=O)c1 ZINC000035178774 569677463 /nfs/dbraw/zinc/67/74/63/569677463.db2.gz OWGSCVIMZHOGON-HSZRJFAPSA-N 0 2 490.516 3.483 50 5 JGBALN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c1 ZINC000002986468 194195534 /nfs/dbraw/zinc/19/55/34/194195534.db2.gz PEZFWOXAWOAUJT-UHFFFAOYSA-N 0 2 493.519 3.214 50 5 JGBALN CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000012597923 195043930 /nfs/dbraw/zinc/04/39/30/195043930.db2.gz TXEQEZQQINXXBL-FQEVSTJZSA-N 0 2 471.491 3.345 50 5 JGBALN CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000012597922 195043939 /nfs/dbraw/zinc/04/39/39/195043939.db2.gz TXEQEZQQINXXBL-HXUWFJFHSA-N 0 2 471.491 3.345 50 5 JGBALN Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CCCC5)o2)c(C)c1[N+](=O)[O-] ZINC000002780745 554341707 /nfs/dbraw/zinc/34/17/07/554341707.db2.gz GHBVMMWYHXOBDM-UHFFFAOYSA-N 0 2 482.522 3.392 50 5 JGBALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC(C)CC1 ZINC000009467682 555245508 /nfs/dbraw/zinc/24/55/08/555245508.db2.gz NYHOLZQLFMURNC-INIZCTEOSA-N 0 2 475.523 3.199 50 5 JGBALN COC(=O)Cn1cc(S(=O)(=O)Nc2cccc(Br)c2)c2cc([N+](=O)[O-])ccc21 ZINC000020558049 555809610 /nfs/dbraw/zinc/80/96/10/555809610.db2.gz PVDUFFZTWOLYLB-UHFFFAOYSA-N 0 2 468.285 3.286 50 5 JGBALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000012341891 555953880 /nfs/dbraw/zinc/95/38/80/555953880.db2.gz OHRQYUBNMQUBTK-GOSISDBHSA-N 0 2 482.522 3.107 50 5 JGBALN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2cc([N+](=O)[O-])ccc2O)OCC3(C)C)c(=O)n(C)c1=O ZINC000096523167 569740795 /nfs/dbraw/zinc/74/07/95/569740795.db2.gz WDLOBTNZSVWTJW-QFIPXVFZSA-N 0 2 476.489 3.174 50 5 JGBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000048274564 525470364 /nfs/dbraw/zinc/47/03/64/525470364.db2.gz GZJADEJKULBYDW-PZJWPPBQSA-N 0 2 475.523 3.188 50 5 JGBALN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 ZINC000002475985 554225219 /nfs/dbraw/zinc/22/52/19/554225219.db2.gz DPNIXHIHBPAKIO-UHFFFAOYSA-N 0 2 472.548 3.094 50 5 JGBALN COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])cc1OC ZINC000002734703 554318900 /nfs/dbraw/zinc/31/89/00/554318900.db2.gz AGRLWHMCVOWRFM-UHFFFAOYSA-N 0 2 464.481 3.122 50 5 JGBALN Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CCC5)o2)c(C)c1[N+](=O)[O-] ZINC000002778042 554340826 /nfs/dbraw/zinc/34/08/26/554340826.db2.gz MLGAHUSBUIHKHY-UHFFFAOYSA-N 0 2 468.495 3.002 50 5 JGBALN CCN(CC)S(=O)(=O)c1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cn2)c([N+](=O)[O-])c1 ZINC000009714597 555444007 /nfs/dbraw/zinc/44/40/07/555444007.db2.gz ZDUXDGRVWJDWJG-UHFFFAOYSA-N 0 2 478.914 3.401 50 5 JGBALN CC[NH+]1CCN([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009808361 555519533 /nfs/dbraw/zinc/51/95/33/555519533.db2.gz XIKKXFCHQTWDCM-QGZVFWFLSA-N 0 2 454.512 3.392 50 5 JGBALN N=c1oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020478526 526845750 /nfs/dbraw/zinc/84/57/50/526845750.db2.gz WEMKRHYMWHAEGR-UHFFFAOYSA-N 0 2 471.476 3.330 50 5 JGBALN O=C(Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)NCc1nc2ccccc2[nH]1 ZINC000016694547 527237777 /nfs/dbraw/zinc/23/77/77/527237777.db2.gz QXOFONBGGLWAMD-UHFFFAOYSA-N 0 2 465.491 3.131 50 5 JGBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)nc(C)n1 ZINC000006025950 554500528 /nfs/dbraw/zinc/50/05/28/554500528.db2.gz CWVUMEYCWYPVNW-IZZDOVSWSA-N 0 2 453.480 3.454 50 5 JGBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c1 ZINC000009714658 555444199 /nfs/dbraw/zinc/44/41/99/555444199.db2.gz HAUIPAABHRLOJH-UHFFFAOYSA-N 0 2 475.914 3.343 50 5 JGBALN Cc1cccc(-c2c3c(c4n2C(C)(C)CO[C@H]4c2cc([N+](=O)[O-])ccc2O)n(C)c(=O)n(C)c3=O)c1 ZINC000035178778 569677411 /nfs/dbraw/zinc/67/74/11/569677411.db2.gz OWGSCVIMZHOGON-QHCPKHFHSA-N 0 2 490.516 3.483 50 5 JGBALN O=C1C2=C(c3ccc([N+](=O)[O-])cc3)NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000100864966 569772868 /nfs/dbraw/zinc/77/28/68/569772868.db2.gz IXBAPRHXVWSYRR-CTNGQTDRSA-N 0 2 457.402 3.286 50 5 JGBALN CCc1cc2c(nc(C)n(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)c2=O)s1 ZINC000002780899 554341823 /nfs/dbraw/zinc/34/18/23/554341823.db2.gz BORNPZHTWFMEQQ-UHFFFAOYSA-N 0 2 456.484 3.076 50 5 JGBALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000009090194 554891134 /nfs/dbraw/zinc/89/11/34/554891134.db2.gz ALBWRWVEOLCMFT-XHBSWPGZSA-N 0 2 481.355 3.362 50 5 JGBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000009546109 555340106 /nfs/dbraw/zinc/34/01/06/555340106.db2.gz WWQHETUOJIJRMY-UHFFFAOYSA-N 0 2 485.474 3.063 50 5 JGBALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000013306875 555375411 /nfs/dbraw/zinc/37/54/11/555375411.db2.gz ALBWRWVEOLCMFT-HSMVNMDESA-N 0 2 481.355 3.362 50 5 JGBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1 ZINC000009714621 555443940 /nfs/dbraw/zinc/44/39/40/555443940.db2.gz VXAHMSURAJDYIJ-UHFFFAOYSA-N 0 2 475.914 3.343 50 5 JGBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000015938983 556075266 /nfs/dbraw/zinc/07/52/66/556075266.db2.gz NHLQWTDDOZDGGM-BUDOKORBSA-N 0 2 499.932 3.066 50 5 JGBALN O=C1C2=C(c3ccc([N+](=O)[O-])cc3)NN(c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000103587821 569836482 /nfs/dbraw/zinc/83/64/82/569836482.db2.gz IXBAPRHXVWSYRR-PZJWPPBQSA-N 0 2 457.402 3.286 50 5 JGBALN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000020762355 195218586 /nfs/dbraw/zinc/21/85/86/195218586.db2.gz VOLCVOGMBZYJEW-UHFFFAOYSA-N 0 2 478.895 3.302 50 5 JGBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000048274568 525470638 /nfs/dbraw/zinc/47/06/38/525470638.db2.gz GZJADEJKULBYDW-CTNGQTDRSA-N 0 2 475.523 3.188 50 5 JGBALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002737599 554319916 /nfs/dbraw/zinc/31/99/16/554319916.db2.gz AZUDHFSJMCCZGC-UHFFFAOYSA-N 0 2 494.445 3.499 50 5 JGBALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000009730460 555465847 /nfs/dbraw/zinc/46/58/47/555465847.db2.gz OFNFHDBLPQGUCB-UHFFFAOYSA-N 0 2 470.492 3.290 50 5 JGBALN CC[NH+]1CCN([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009808359 555519523 /nfs/dbraw/zinc/51/95/23/555519523.db2.gz XIKKXFCHQTWDCM-KRWDZBQOSA-N 0 2 454.512 3.392 50 5 JGBALN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)c1 ZINC000024763423 556152511 /nfs/dbraw/zinc/15/25/11/556152511.db2.gz PCBJTFFOEBRLDI-UHFFFAOYSA-N 0 2 483.462 3.238 50 5 JGBALN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(OCCNC(=O)OC(C)(C)C)c1 ZINC000072271986 569701278 /nfs/dbraw/zinc/70/12/78/569701278.db2.gz UPXKBJTWVZLKQS-UHFFFAOYSA-N 0 2 467.500 3.308 50 5 JGBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)NCc2cccnc2)ccc1Cl ZINC000006238615 525470044 /nfs/dbraw/zinc/47/00/44/525470044.db2.gz ODZNWPRLZQAUOL-UHFFFAOYSA-N 0 2 476.898 3.383 50 5 JGBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000002660474 554274247 /nfs/dbraw/zinc/27/42/47/554274247.db2.gz IQQLFVZIQQDWPB-UHFFFAOYSA-N 0 2 451.457 3.336 50 5 JGBALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCc2ccccc21 ZINC000009335478 555102880 /nfs/dbraw/zinc/10/28/80/555102880.db2.gz MPYULMZZLUMGEL-UHFFFAOYSA-N 0 2 481.486 3.142 50 5 JGBALN CCCCOCCCNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O ZINC000032914287 556538722 /nfs/dbraw/zinc/53/87/22/556538722.db2.gz SSDGIQXHEWMDPK-UHFFFAOYSA-N 0 2 451.501 3.038 50 5 JGBALN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000059402686 195398847 /nfs/dbraw/zinc/39/88/47/195398847.db2.gz UEEXVIGYZCBNES-XCVCLJGOSA-N 0 2 488.503 3.047 50 5 JGBALN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1 ZINC000016384205 524692516 /nfs/dbraw/zinc/69/25/16/524692516.db2.gz VPSWWVJFCKBTMI-UHFFFAOYSA-N 0 2 493.519 3.214 50 5 JGBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000002502203 527405990 /nfs/dbraw/zinc/40/59/90/527405990.db2.gz PRPIDUWQFVQNJG-UHFFFAOYSA-N 0 2 459.505 3.147 50 5 JGBALN O=[N+]([O-])c1ccc(S(=O)(=O)c2cnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000002310407 554143445 /nfs/dbraw/zinc/14/34/45/554143445.db2.gz IOOAFOMMVDSKHM-UHFFFAOYSA-N 0 2 459.914 3.338 50 5 JGBALN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000002871612 554395961 /nfs/dbraw/zinc/39/59/61/554395961.db2.gz HEMIEZXGGNKBOG-UHFFFAOYSA-N 0 2 493.519 3.214 50 5 JGBALN O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000009285199 555059268 /nfs/dbraw/zinc/05/92/68/555059268.db2.gz ODTCRRVDXYHJNQ-UHFFFAOYSA-N 0 2 457.505 3.099 50 5 JGBALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009631584 555460704 /nfs/dbraw/zinc/46/07/04/555460704.db2.gz PKFUFWRGNCVQQA-UHFFFAOYSA-N 0 2 479.467 3.392 50 5 JGBALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2cccnc2)CC1 ZINC000022317697 555921000 /nfs/dbraw/zinc/92/10/00/555921000.db2.gz HCZKHTYWHYVSEM-UHFFFAOYSA-N 0 2 483.550 3.121 50 5 JGBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000015659558 555922671 /nfs/dbraw/zinc/92/26/71/555922671.db2.gz NHLQWTDDOZDGGM-OLROSQPISA-N 0 2 499.932 3.066 50 5 JGBALN Cc1ccccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000089690553 569719670 /nfs/dbraw/zinc/71/96/70/569719670.db2.gz CVDZWNLFWZDYOJ-UHFFFAOYSA-N 0 2 469.475 3.500 50 5 JGBALN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cc([N+](=O)[O-])ccc2O)OCC3(C)C)c(=O)n(C)c1=O ZINC000096523166 569740831 /nfs/dbraw/zinc/74/08/31/569740831.db2.gz WDLOBTNZSVWTJW-JOCHJYFZSA-N 0 2 476.489 3.174 50 5 JGBALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000226355376 570037671 /nfs/dbraw/zinc/03/76/71/570037671.db2.gz ALBWRWVEOLCMFT-OZVIIMIRSA-N 0 2 481.355 3.362 50 5 JGBALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)s1 ZINC000002965359 194184184 /nfs/dbraw/zinc/18/41/84/194184184.db2.gz QSPIQIJZQCVGRI-IZZDOVSWSA-N 0 2 459.509 3.461 50 5 JGBALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)ncn1 ZINC000002996319 194197911 /nfs/dbraw/zinc/19/79/11/194197911.db2.gz SFZRREQLUCLYJB-UHFFFAOYSA-N 0 2 463.859 3.100 50 5 JGBALN Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000002751600 554326636 /nfs/dbraw/zinc/32/66/36/554326636.db2.gz FEFJQGGNOHIPHH-UHFFFAOYSA-N 0 2 492.491 3.413 50 5 JGBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(COc3ccc(Br)cc3)c2)cc1 ZINC000002803699 554354885 /nfs/dbraw/zinc/35/48/85/554354885.db2.gz UEXLAIVHTUVZRB-UHFFFAOYSA-N 0 2 453.274 3.391 50 5 JGBALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000009090193 554891284 /nfs/dbraw/zinc/89/12/84/554891284.db2.gz ALBWRWVEOLCMFT-HWWQOWPSSA-N 0 2 481.355 3.362 50 5 JGBALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])c1 ZINC000009224170 554995605 /nfs/dbraw/zinc/99/56/05/554995605.db2.gz XVVCRGFFLUWOOY-HNNXBMFYSA-N 0 2 467.569 3.433 50 5 JGBALN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1 ZINC000009492377 555272209 /nfs/dbraw/zinc/27/22/09/555272209.db2.gz CDOUQGFXXKUAST-UHFFFAOYSA-N 0 2 453.542 3.269 50 5 JGBALN COCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000096422937 130079656 /nfs/dbraw/zinc/07/96/56/130079656.db2.gz CBSAQFRWCBWAEB-ZDLGFXPLSA-N 0 2 483.868 3.379 50 5 JGBALN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000016215374 524870949 /nfs/dbraw/zinc/87/09/49/524870949.db2.gz VADXIRGSFOIELM-UHFFFAOYSA-N 0 2 493.519 3.214 50 5 JGBALN 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COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)cn1 ZINC000003384540 194310441 /nfs/dbraw/zinc/31/04/41/194310441.db2.gz DOXMQQKLCIUDQE-UHFFFAOYSA-N 0 2 458.452 3.060 50 5 JGBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc(CO)c2)cc1 ZINC000058316826 195377252 /nfs/dbraw/zinc/37/72/52/195377252.db2.gz ZEKDCQJFVMXFHG-UHFFFAOYSA-N 0 2 457.464 3.149 50 5 JGBALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c1=O ZINC000045900299 521202114 /nfs/dbraw/zinc/20/21/14/521202114.db2.gz RWQFJZYIXSQKTL-UHFFFAOYSA-N 0 2 468.495 3.128 50 5 JGBALN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000002084997 554030698 /nfs/dbraw/zinc/03/06/98/554030698.db2.gz SQGOFCDMRONKAT-UHFFFAOYSA-N 0 2 463.493 3.205 50 5 JGBALN CCCc1cc2c(nc(C)n(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)c2=O)s1 ZINC000002780842 554341777 /nfs/dbraw/zinc/34/17/77/554341777.db2.gz OEEWIADSBUKBKN-UHFFFAOYSA-N 0 2 470.511 3.466 50 5 JGBALN 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CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1/C(Cl)=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000018064697 556282254 /nfs/dbraw/zinc/28/22/54/556282254.db2.gz WUBVGAMAGHUYLO-WJDWOHSUSA-N 0 2 492.941 3.428 50 5 JGBALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000089813107 569719998 /nfs/dbraw/zinc/71/99/98/569719998.db2.gz RMBLDMCJAMVEIN-UHFFFAOYSA-N 0 2 498.469 3.207 50 5 JGBALN COc1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2)cc1 ZINC000021873548 524066765 /nfs/dbraw/zinc/06/67/65/524066765.db2.gz GULIHNSLIRHPBF-UHFFFAOYSA-N 0 2 471.491 3.343 50 5 JGBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1 ZINC000048274571 525469527 /nfs/dbraw/zinc/46/95/27/525469527.db2.gz GZJADEJKULBYDW-TZIWHRDSSA-N 0 2 475.523 3.188 50 5 JGBALN O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000002476086 554225199 /nfs/dbraw/zinc/22/51/99/554225199.db2.gz YYXXNUBAJLSCOE-UHFFFAOYSA-N 0 2 480.549 3.053 50 5 JGBALN 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