smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000001314469 551639946 /nfs/dbraw/zinc/63/99/46/551639946.db2.gz KTGJPNGCODAZTE-VABKMULXSA-N 0 1 538.354 4.725 40 5 KJBBMN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@H]3c4ccccc4C=NN32)cc1 ZINC000002238418 551798590 /nfs/dbraw/zinc/79/85/90/551798590.db2.gz QKOKFEDFPJKHSQ-KIHHCIJBSA-N 0 1 506.356 4.843 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000002371352 552105375 /nfs/dbraw/zinc/10/53/75/552105375.db2.gz YRHBIPLZZXSQFR-WWDWLDGVSA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000002371352 552105373 /nfs/dbraw/zinc/10/53/73/552105373.db2.gz YRHBIPLZZXSQFR-WWDWLDGVSA-N 0 1 521.529 4.976 40 5 KJBBMN CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=S)sc4[C@@H](c4cc([N+](=O)[O-])ccc4O)[C@@H]3C2=O)cc1 ZINC000002688991 552157965 /nfs/dbraw/zinc/15/79/65/552157965.db2.gz SICVVHNLIJEGHR-XYJFISCASA-N 0 1 515.594 4.614 40 5 KJBBMN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 ZINC000003044898 552275619 /nfs/dbraw/zinc/27/56/19/552275619.db2.gz XITXMFAHCMKNHM-UHFFFAOYSA-N 0 1 568.907 4.617 40 5 KJBBMN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(-c2nc3ccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)cc3[nH]2)cc1 ZINC000006445963 552588374 /nfs/dbraw/zinc/58/83/74/552588374.db2.gz USESRYLCFLNZJR-UHFFFAOYSA-N 0 1 574.465 4.648 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)[C@@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009108860 553209677 /nfs/dbraw/zinc/20/96/77/553209677.db2.gz TUWUSSJXODWDSL-YCVRVPNXSA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]23c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009108860 553209676 /nfs/dbraw/zinc/20/96/76/553209676.db2.gz TUWUSSJXODWDSL-YCVRVPNXSA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009108861 553209715 /nfs/dbraw/zinc/20/97/15/553209715.db2.gz TUWUSSJXODWDSL-ZKKGZRQESA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009108861 553209714 /nfs/dbraw/zinc/20/97/14/553209714.db2.gz TUWUSSJXODWDSL-ZKKGZRQESA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000009319176 553241391 /nfs/dbraw/zinc/24/13/91/553241391.db2.gz YRHBIPLZZXSQFR-YCVRVPNXSA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]23c2ccccc2)cc1 ZINC000009319176 553241390 /nfs/dbraw/zinc/24/13/90/553241390.db2.gz YRHBIPLZZXSQFR-YCVRVPNXSA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000009319180 553241383 /nfs/dbraw/zinc/24/13/83/553241383.db2.gz YRHBIPLZZXSQFR-ZKKGZRQESA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]23c2ccccc2)cc1 ZINC000009319180 553241382 /nfs/dbraw/zinc/24/13/82/553241382.db2.gz YRHBIPLZZXSQFR-ZKKGZRQESA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc(C(=O)[C@H]2[C@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@H]3c4ccccc4C=NN32)cc1 ZINC000009359853 553248239 /nfs/dbraw/zinc/24/82/39/553248239.db2.gz QKOKFEDFPJKHSQ-JLLPCOHGSA-N 0 1 506.356 4.843 40 5 KJBBMN COc1ccc(C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)C([N+](=O)[O-])[C@H]3c4ccccc4C=NN23)cc1 ZINC000009359857 553248169 /nfs/dbraw/zinc/24/81/69/553248169.db2.gz QKOKFEDFPJKHSQ-UARRHKHWSA-N 0 1 506.356 4.843 40 5 KJBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000014224953 553506327 /nfs/dbraw/zinc/50/63/27/553506327.db2.gz DVJZUVYKEDJPRM-UHFFFAOYSA-N 0 1 502.357 4.503 40 5 KJBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000014224993 553506333 /nfs/dbraw/zinc/50/63/33/553506333.db2.gz MSUJCEKXKLRVEB-UHFFFAOYSA-N 0 1 502.357 4.503 40 5 KJBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000016779771 553581838 /nfs/dbraw/zinc/58/18/38/553581838.db2.gz HZJBOHLODDEBFK-UHFFFAOYSA-N 0 1 509.540 4.833 40 5 KJBBMN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000016807627 553583526 /nfs/dbraw/zinc/58/35/26/553583526.db2.gz PMTKSGBYVYHDDK-UHFFFAOYSA-N 0 1 509.540 4.833 40 5 KJBBMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)n1 ZINC000019934838 553636400 /nfs/dbraw/zinc/63/64/00/553636400.db2.gz DUTLDFKXODZJIE-JJIBRWJFSA-N 0 1 515.551 4.673 40 5 KJBBMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3[nH]2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000020478863 553657362 /nfs/dbraw/zinc/65/73/62/553657362.db2.gz JRMKOQODFLXEFB-UHFFFAOYSA-N 0 1 502.399 4.737 40 5 KJBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 ZINC000033651771 553966336 /nfs/dbraw/zinc/96/63/36/553966336.db2.gz DJTPVCSBLFEZDH-UHFFFAOYSA-N 0 1 502.357 4.503 40 5 KJBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 ZINC000033764508 553972645 /nfs/dbraw/zinc/97/26/45/553972645.db2.gz QSDBRXRVQCFZDA-UHFFFAOYSA-N 0 1 502.357 4.503 40 5 KJBBMN Cc1cccc(C)c1-n1c2nc3ccccc3n2c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O ZINC000053214756 554330153 /nfs/dbraw/zinc/33/01/53/554330153.db2.gz BHJJWVDKNXABFS-UHFFFAOYSA-N 0 1 530.636 4.694 40 5 in-vitro KJBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000059857857 554455096 /nfs/dbraw/zinc/45/50/96/554455096.db2.gz XPYIJKRQAITSQF-UHFFFAOYSA-N 0 1 610.670 4.547 40 5 KJBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1 ZINC000059883081 554459634 /nfs/dbraw/zinc/45/96/34/554459634.db2.gz HOKDPCLIINRHQG-UHFFFAOYSA-N 0 1 610.670 4.547 40 5 KJBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000059887500 554468951 /nfs/dbraw/zinc/46/89/51/554468951.db2.gz VQGWVDUNMCGLBX-UHFFFAOYSA-N 0 1 610.670 4.547 40 5 KJBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000059888987 554472124 /nfs/dbraw/zinc/47/21/24/554472124.db2.gz BXCLRNKRHFXKBJ-UHFFFAOYSA-N 0 1 610.670 4.547 40 5 KJBBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)n1 ZINC000059924301 554475298 /nfs/dbraw/zinc/47/52/98/554475298.db2.gz KPTYIKKDIFXSTI-KOEQRZSOSA-N 0 1 529.578 4.982 40 5 KJBBMN COc1ccc(-c2nc(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3[nH]2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000097945244 553770662 /nfs/dbraw/zinc/77/06/62/553770662.db2.gz IXUUIANDCYOWIZ-UHFFFAOYSA-N 0 1 516.461 4.689 40 5 KJBBMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000097954748 553825403 /nfs/dbraw/zinc/82/54/03/553825403.db2.gz KGBLZUFTTAWBDC-QKDODKLFSA-N 0 1 535.512 4.865 40 5 KJBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100308397 554296970 /nfs/dbraw/zinc/29/69/70/554296970.db2.gz GDUKPEGZXNWODV-UHFFFAOYSA-N 0 1 558.326 4.906 40 5 KJBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cc([N+](=O)[O-])ccc1Br ZINC000100309815 554299414 /nfs/dbraw/zinc/29/94/14/554299414.db2.gz AOBXWZLAHKOJKX-UHFFFAOYSA-N 0 1 554.014 4.715 40 5 KJBBMN O=C(COc1ccccc1[N+](=O)[O-])NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100309920 554299530 /nfs/dbraw/zinc/29/95/30/554299530.db2.gz CYHZQAKNGASNSK-UHFFFAOYSA-N 0 1 543.355 4.763 40 5 KJBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000100310021 554299543 /nfs/dbraw/zinc/29/95/43/554299543.db2.gz NRSVSWQOUOGYSE-UHFFFAOYSA-N 0 1 513.329 4.998 40 5 KJBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000100310060 554299551 /nfs/dbraw/zinc/29/95/51/554299551.db2.gz DFIXXSSXISYHIA-UHFFFAOYSA-N 0 1 509.563 4.606 40 5 KJBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000100310096 554299560 /nfs/dbraw/zinc/29/95/60/554299560.db2.gz CMGUBVDKFLHNIE-UHFFFAOYSA-N 0 1 513.329 4.998 40 5 KJBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000100310205 554299986 /nfs/dbraw/zinc/29/99/86/554299986.db2.gz YDJBFKFAPIPJLI-UHFFFAOYSA-N 0 1 509.563 4.606 40 5 KJBBMN O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310493 554300257 /nfs/dbraw/zinc/30/02/57/554300257.db2.gz IGRJFKWAJQTKKA-UHFFFAOYSA-N 0 1 543.355 4.763 40 5 KJBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100311443 554300906 /nfs/dbraw/zinc/30/09/06/554300906.db2.gz SUQVUDVWGOINSD-UHFFFAOYSA-N 0 1 509.563 4.606 40 5 KJBBMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000100311861 554301239 /nfs/dbraw/zinc/30/12/39/554301239.db2.gz DOMLHJUXVZGLTM-UHFFFAOYSA-N 0 1 513.329 4.998 40 5 KJBBMN CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=S)sc4[C@@H](c4cc([N+](=O)[O-])ccc4O)[C@H]3C2=O)cc1 ZINC000100848369 554491845 /nfs/dbraw/zinc/49/18/45/554491845.db2.gz SICVVHNLIJEGHR-JZXOWHBKSA-N 0 1 515.594 4.614 40 5 KJBBMN CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=S)sc4[C@H](c4cc([N+](=O)[O-])ccc4O)[C@H]3C2=O)cc1 ZINC000100848374 554491753 /nfs/dbraw/zinc/49/17/53/554491753.db2.gz SICVVHNLIJEGHR-NUJGCVRESA-N 0 1 515.594 4.614 40 5 KJBBMN O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 ZINC000101141637 554653719 /nfs/dbraw/zinc/65/37/19/554653719.db2.gz VQOMGPACGGYVRH-UHFFFAOYSA-N 0 1 568.907 4.617 40 5 KJBBMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000101161849 554659766 /nfs/dbraw/zinc/65/97/66/554659766.db2.gz KGBLZUFTTAWBDC-PVHODMMVSA-N 0 1 535.512 4.865 40 5 KJBBMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000101176766 554664534 /nfs/dbraw/zinc/66/45/34/554664534.db2.gz KTGJPNGCODAZTE-VJBWXMMDSA-N 0 1 538.354 4.725 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102705601 555014380 /nfs/dbraw/zinc/01/43/80/555014380.db2.gz TUWUSSJXODWDSL-WWDWLDGVSA-N 0 1 521.529 4.976 40 5 KJBBMN COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102705601 555014379 /nfs/dbraw/zinc/01/43/79/555014379.db2.gz TUWUSSJXODWDSL-WWDWLDGVSA-N 0 1 521.529 4.976 40 5 KJBBMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102756012 555048580 /nfs/dbraw/zinc/04/85/80/555048580.db2.gz KGBLZUFTTAWBDC-KWXIBIRDSA-N 0 1 535.512 4.865 40 5 KJBBMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102758669 555050718 /nfs/dbraw/zinc/05/07/18/555050718.db2.gz KTGJPNGCODAZTE-XPWALMASSA-N 0 1 538.354 4.725 40 5 KJBBMN COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102895219 555133764 /nfs/dbraw/zinc/13/37/64/555133764.db2.gz JJWRMUDJDIYGKZ-PKTNWEFCSA-N 0 1 565.538 4.874 40 5 KJBBMN COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102895222 555133707 /nfs/dbraw/zinc/13/37/07/555133707.db2.gz JJWRMUDJDIYGKZ-KCHLEUMXSA-N 0 1 565.538 4.874 40 5 KJBBMN Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000103518762 555424321 /nfs/dbraw/zinc/42/43/21/555424321.db2.gz HDQFFEWVVXIMCS-WVVZPGRZSA-N 0 1 542.979 4.571 40 5 KJBBMN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000103518765 555424287 /nfs/dbraw/zinc/42/42/87/555424287.db2.gz HDQFFEWVVXIMCS-AWTHXPCVSA-N 0 1 542.979 4.571 40 5 KJBBMN Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000103518767 555424180 /nfs/dbraw/zinc/42/41/80/555424180.db2.gz HDQFFEWVVXIMCS-NUVJPRFLSA-N 0 1 542.979 4.571 40 5 KJBBMN COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1O ZINC000104656252 571383878 /nfs/dbraw/zinc/38/38/78/571383878.db2.gz VFQXCNAOKLJXQB-PNZYDNNZSA-N 0 1 590.455 4.704 40 5 KJBBMN COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1O ZINC000104656255 571383863 /nfs/dbraw/zinc/38/38/63/571383863.db2.gz VFQXCNAOKLJXQB-CBYYHRJHSA-N 0 1 590.455 4.704 40 5 KJBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000105311150 571396638 /nfs/dbraw/zinc/39/66/38/571396638.db2.gz FLTGEELWYFUXJU-UHFFFAOYSA-N 0 1 558.252 4.943 40 5 KJBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000105311163 571396631 /nfs/dbraw/zinc/39/66/31/571396631.db2.gz RONOULUYHPDOSF-UHFFFAOYSA-N 0 1 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O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000215819717 571586358 /nfs/dbraw/zinc/58/63/58/571586358.db2.gz BLGORNKTXNHVCJ-HKOYGPOVSA-N 0 1 500.536 4.970 40 5 KJBBMN COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000215942886 571588781 /nfs/dbraw/zinc/58/87/81/571588781.db2.gz SBDKJEYAUBLETE-UHFFFAOYSA-N 0 1 646.103 4.595 40 5 KJBBMN COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000216002960 571591549 /nfs/dbraw/zinc/59/15/49/571591549.db2.gz KNHCPVZVBUWOCT-UHFFFAOYSA-N 0 1 675.145 4.607 40 5 KJBBMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000216479619 571596809 /nfs/dbraw/zinc/59/68/09/571596809.db2.gz BMNIXGNACCPBJG-KOEQRZSOSA-N 0 1 500.536 4.970 40 5 KJBBMN CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=S)sc4[C@H](c4cc([N+](=O)[O-])ccc4O)[C@H]3C2=O)cc1 ZINC000248381167 572258689 /nfs/dbraw/zinc/25/86/89/572258689.db2.gz 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ZINC000408829782 1066642132 /nfs/dbraw/zinc/64/21/32/1066642132.db2.gz QIGGROXTIVOKOV-ZDGAQAAHSA-N 0 1 546.004 4.595 40 5 KJBBMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1[N+](=O)[O-] ZINC000408906627 1066682849 /nfs/dbraw/zinc/68/28/49/1066682849.db2.gz CMPUSVMMJLBTEX-UHFFFAOYSA-N 0 1 516.384 4.812 40 5 KJBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408920203 1066704964 /nfs/dbraw/zinc/70/49/64/1066704964.db2.gz BBTYLDATZVRPQW-UHFFFAOYSA-N 0 1 501.586 4.585 40 5 KJBBMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000408921914 1066270369 /nfs/dbraw/zinc/27/03/69/1066270369.db2.gz CHDKBWKETPRTHT-UHFFFAOYSA-N 0 1 670.722 4.564 40 5 KJBBMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000408923397 1066272482 /nfs/dbraw/zinc/27/24/82/1066272482.db2.gz CHRONCOWNACAIT-UHFFFAOYSA-N 0 1 670.722 4.564 40 5 KJBBMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1[N+](=O)[O-] ZINC000408927132 1066271759 /nfs/dbraw/zinc/27/17/59/1066271759.db2.gz YHMCVRKNCJGKBJ-UHFFFAOYSA-N 0 1 515.491 4.524 40 5 KJBBMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000408927694 1066273881 /nfs/dbraw/zinc/27/38/81/1066273881.db2.gz ZXHMNOGOOKQALA-UHFFFAOYSA-N 0 1 654.723 4.864 40 5 KJBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408999063 1066767243 /nfs/dbraw/zinc/76/72/43/1066767243.db2.gz RGVIQGDPAAPGHK-FBRKSOCZSA-N 0 1 599.665 4.681 40 5 KJBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408999065 1066298427 /nfs/dbraw/zinc/29/84/27/1066298427.db2.gz RGVIQGDPAAPGHK-ZPVURNRZSA-N 0 1 599.665 4.681 40 5 KJBBMN CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409155353 1066921643 /nfs/dbraw/zinc/92/16/43/1066921643.db2.gz QWSCLEFCECFCHH-VXLYETTFSA-N 0 1 563.972 4.594 40 5 KJBBMN CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(OCC)c(O)c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409160129 1066933375 /nfs/dbraw/zinc/93/33/75/1066933375.db2.gz SRIQGKGGRHECCK-GRSHGNNSSA-N 0 1 563.972 4.594 40 5 KJBBMN CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(OCC)c(O)c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409165458 1066929014 /nfs/dbraw/zinc/92/90/14/1066929014.db2.gz YLBPKVAFTLPAEF-JAIQZWGSSA-N 0 1 577.999 4.984 40 5 KJBBMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1[N+](=O)[O-] ZINC000409176436 1066937491 /nfs/dbraw/zinc/93/74/91/1066937491.db2.gz NFPIERQPXIKZSU-UHFFFAOYSA-N 0 1 516.384 4.812 40 5 KJBBMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1[N+](=O)[O-] ZINC000409179201 1066948632 /nfs/dbraw/zinc/94/86/32/1066948632.db2.gz NRTPNWHATUFGDZ-UHFFFAOYSA-N 0 1 516.384 4.812 40 5 KJBBMN CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000409206759 1066957741 /nfs/dbraw/zinc/95/77/41/1066957741.db2.gz XGLMSSAYUUGVJU-APSNUPSMSA-N 0 1 556.778 4.790 40 5 KJBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 ZINC000409380539 1067102931 /nfs/dbraw/zinc/10/29/31/1067102931.db2.gz GHOJZBOXIWITCR-UHFFFAOYSA-N 0 1 535.909 4.869 40 5 KJBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000409381436 1067100708 /nfs/dbraw/zinc/10/07/08/1067100708.db2.gz MFCDDKLNCWZKSH-UHFFFAOYSA-N 0 1 535.909 4.869 40 5 KJBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000409382931 1067098220 /nfs/dbraw/zinc/09/82/20/1067098220.db2.gz YIVZXLQTXMUGON-UHFFFAOYSA-N 0 1 502.357 4.503 40 5 KJBBMN O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1O ZINC000409412684 1067129562 /nfs/dbraw/zinc/12/95/62/1067129562.db2.gz XMZKXHLIZFYKON-UHFFFAOYSA-N 0 1 542.371 4.747 40 5 KJBBMN O=C([N-]Cc1ccccc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(=O)NCc1ccccc1 ZINC000585163042 1066376032 /nfs/dbraw/zinc/37/60/32/1066376032.db2.gz AYUYLIIXQGFTCK-UHFFFAOYSA-O 0 1 645.521 4.617 40 5 KJBBMN