smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=Cc2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)N1c1ccc(Cl)cc1 ZINC000409168790 231174032 /nfs/dbraw/zinc/17/40/32/231174032.db2.gz SVWVPFOOPWTPOH-WUXMJOGZSA-N 0 2 394.170 3.705 40 5 GHBBLN CCCCOc1cccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1 ZINC000014041777 528691129 /nfs/dbraw/zinc/69/11/29/528691129.db2.gz ZDTNWGPHZYEBBJ-UHFFFAOYSA-N 0 2 389.433 3.606 40 5 GHBBLN COc1ccc2c(c1)Cc1sc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)nc1-2 ZINC000409057843 533274297 /nfs/dbraw/zinc/27/42/97/533274297.db2.gz WTYPASORKKFXIN-UHFFFAOYSA-N 0 2 397.412 3.892 40 5 GHBBLN COc1ccc(NNc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1 ZINC000005394131 204130472 /nfs/dbraw/zinc/13/04/72/204130472.db2.gz TWPYEVQMYLWXOQ-UHFFFAOYSA-N 0 2 380.408 3.909 40 5 GHBBLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 ZINC000010516814 204335391 /nfs/dbraw/zinc/33/53/91/204335391.db2.gz MGFCAHQTWZMVLV-UHFFFAOYSA-N 0 2 394.412 3.939 40 5 GHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccccc3Cl)cc2)[nH]1 ZINC000032690754 570742262 /nfs/dbraw/zinc/74/22/62/570742262.db2.gz BCUVBXUQSVVKHZ-YFHOEESVSA-N 0 2 399.790 3.787 40 5 GHBBLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 ZINC000152706393 570909285 /nfs/dbraw/zinc/90/92/85/570909285.db2.gz VTUQMMUEDUCSCG-UHFFFAOYSA-N 0 2 396.837 3.568 40 5 GHBBLN CN1C[C@H](c2ccc(Cl)cc2Cl)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565046 529829882 /nfs/dbraw/zinc/82/98/82/529829882.db2.gz HLOGMWCJAAFGQF-PZPSRYQVSA-N 0 2 392.242 3.515 40 5 GHBBLN CN1C[C@H](c2ccc(Cl)cc2Cl)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565046 529829883 /nfs/dbraw/zinc/82/98/83/529829883.db2.gz HLOGMWCJAAFGQF-PZPSRYQVSA-N 0 2 392.242 3.515 40 5 GHBBLN COc1ccc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)ccc2c1 ZINC000225138081 206039758 /nfs/dbraw/zinc/03/97/58/206039758.db2.gz AOPRLRBEJDNRIZ-UHFFFAOYSA-N 0 2 388.401 3.566 40 5 GHBBLN O=C1S/C(=C/c2cccc([N+](=O)[O-])c2O)C(=O)N1CCCc1ccccc1 ZINC000409139617 534823810 /nfs/dbraw/zinc/82/38/10/534823810.db2.gz ONFSVMLFENWRKG-FOWTUZBSSA-N 0 2 384.413 3.970 40 5 GHBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)Cc1c(Cl)cccc1Cl ZINC000013676773 570667727 /nfs/dbraw/zinc/66/77/27/570667727.db2.gz PDHLAHOBPVXUJR-UHFFFAOYSA-N 0 2 391.232 3.852 40 5 GHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3ccc(F)cc3)c2)[nH]1 ZINC000409318588 231189769 /nfs/dbraw/zinc/18/97/69/231189769.db2.gz YULOKQMKYKOOCT-TWGQIWQCSA-N 0 2 383.335 3.685 40 5 GHBBLN Cc1cccc(COc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)c1 ZINC000409313558 231189908 /nfs/dbraw/zinc/18/99/08/231189908.db2.gz CBKSJDDMVOHVER-YFHOEESVSA-N 0 2 379.372 3.854 40 5 GHBBLN O=C(c1ccccc1)[C@H]1[C@@H](c2ccco2)[C@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN12 ZINC000036003759 205001465 /nfs/dbraw/zinc/00/14/65/205001465.db2.gz GYTQWQDOZABPNL-JSXRDJHFSA-N 0 2 387.395 3.664 40 5 GHBBLN O=C(NC(=O)C(Cl)(Cl)Cl)Nc1ccc(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000006828737 570496318 /nfs/dbraw/zinc/49/63/18/570496318.db2.gz BKTSMYLTCVHMBF-UHFFFAOYSA-N 0 2 394.520 3.632 40 5 GHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2ccc(F)cc2)[nH]1 ZINC000409313153 231189964 /nfs/dbraw/zinc/18/99/64/231189964.db2.gz HUIKMUMKLAXODR-JXMROGBWSA-N 0 2 383.335 3.685 40 5 GHBBLN Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)cc1 ZINC000225269748 206042598 /nfs/dbraw/zinc/04/25/98/206042598.db2.gz UNMYOVNHWCCSHB-UHFFFAOYSA-N 0 2 390.446 3.531 40 5 GHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)c(Cl)c1 ZINC000408626484 570387858 /nfs/dbraw/zinc/38/78/58/570387858.db2.gz HOHUDHBXGAYEJB-UHFFFAOYSA-N 0 2 386.216 3.734 40 5 GHBBLN COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000408628434 231088917 /nfs/dbraw/zinc/08/89/17/231088917.db2.gz SYUMPFGSOWWLDA-UHFFFAOYSA-N 0 2 397.412 3.589 40 5 GHBBLN O=C1S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1CCCc1ccccc1 ZINC000409134641 534822708 /nfs/dbraw/zinc/82/27/08/534822708.db2.gz WYDQEAWDTALRAB-SFQUDFHCSA-N 0 2 384.413 3.970 40 5 GHBBLN O=[N+]([O-])c1ccc(CSc2nc(C(F)(F)F)n[nH]2)c(Br)c1 ZINC000073639578 570663839 /nfs/dbraw/zinc/66/38/39/570663839.db2.gz CQWKSZYDBRXKCG-UHFFFAOYSA-N 0 2 383.149 3.787 40 5 GHBBLN O=C(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000059960903 570825854 /nfs/dbraw/zinc/82/58/54/570825854.db2.gz STWJFMZUAKKZTL-UHFFFAOYSA-N 0 2 397.412 3.648 40 5 GHBBLN CN1C[C@H](c2ccc(Cl)cc2Cl)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565047 529829858 /nfs/dbraw/zinc/82/98/58/529829858.db2.gz HLOGMWCJAAFGQF-XHBKTUGNSA-N 0 2 392.242 3.515 40 5 GHBBLN CN1C[C@H](c2ccc(Cl)cc2Cl)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565047 529829862 /nfs/dbraw/zinc/82/98/62/529829862.db2.gz HLOGMWCJAAFGQF-XHBKTUGNSA-N 0 2 392.242 3.515 40 5 GHBBLN Cc1ccc(-c2nnc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)s2)cc1 ZINC000223916794 570337250 /nfs/dbraw/zinc/33/72/50/570337250.db2.gz OYOUZIOIZOLWMB-UHFFFAOYSA-N 0 2 390.446 3.531 40 5 GHBBLN COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc([N+](=O)[O-])c1O ZINC000409098123 533472843 /nfs/dbraw/zinc/47/28/43/533472843.db2.gz PLKZFLKHLLCSOZ-WCIBSUBMSA-N 0 2 380.278 3.821 40 5 GHBBLN Cc1cc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)cc([N+](=O)[O-])c1C ZINC000409309827 231188978 /nfs/dbraw/zinc/18/89/78/231188978.db2.gz MXCWRHGBNJVHDD-HYXAFXHYSA-N 0 2 398.331 3.751 40 5 GHBBLN CCOC(=O)c1c(C)c(C)sc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000409060799 528125357 /nfs/dbraw/zinc/12/53/57/528125357.db2.gz WCHAWPYEJUVGKO-UHFFFAOYSA-N 0 2 398.462 3.559 40 5 GHBBLN CCCCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000014029965 528662746 /nfs/dbraw/zinc/66/27/46/528662746.db2.gz RLDOIQVAPJHVIS-UHFFFAOYSA-N 0 2 389.433 3.606 40 5 GHBBLN O=C(c1ccccc1)[C@H]1[C@H](c2ccco2)[C@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN12 ZINC000009301111 898664780 /nfs/dbraw/zinc/66/47/80/898664780.db2.gz GYTQWQDOZABPNL-MXEMCNAFSA-N 0 2 387.395 3.664 40 5 GHBBLN CN1C[C@H](c2ccc(Cl)cc2Cl)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565042 529829922 /nfs/dbraw/zinc/82/99/22/529829922.db2.gz HLOGMWCJAAFGQF-NJAPINKUSA-N 0 2 392.242 3.515 40 5 GHBBLN CN1C[C@H](c2ccc(Cl)cc2Cl)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565042 529829924 /nfs/dbraw/zinc/82/99/24/529829924.db2.gz HLOGMWCJAAFGQF-NJAPINKUSA-N 0 2 392.242 3.515 40 5 GHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cc(Cl)ccc1Cl ZINC000408628017 231087501 /nfs/dbraw/zinc/08/75/01/231087501.db2.gz PMLRSHUJMGCSKE-UHFFFAOYSA-N 0 2 386.216 3.734 40 5 GHBBLN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Br)s1 ZINC000006348499 570391509 /nfs/dbraw/zinc/39/15/09/570391509.db2.gz ZGKURBKDEQFZOG-UHFFFAOYSA-N 0 2 377.241 3.528 40 5 GHBBLN O=C1NC(=Cc2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)N1c1cccc(Cl)c1 ZINC000409094163 231158474 /nfs/dbraw/zinc/15/84/74/231158474.db2.gz CMFKWFXGRPRDFC-LFYBBSHMSA-N 0 2 394.170 3.705 40 5 GHBBLN CN1C[C@H](c2ccc(Cl)cc2Cl)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565044 529829868 /nfs/dbraw/zinc/82/98/68/529829868.db2.gz HLOGMWCJAAFGQF-PUECVXPYSA-N 0 2 392.242 3.515 40 5 GHBBLN CN1C[C@H](c2ccc(Cl)cc2Cl)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565044 529829871 /nfs/dbraw/zinc/82/98/71/529829871.db2.gz HLOGMWCJAAFGQF-PUECVXPYSA-N 0 2 392.242 3.515 40 5 GHBBLN CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000408624811 528055097 /nfs/dbraw/zinc/05/50/97/528055097.db2.gz CAHHDIZRSTVLKK-BJMVGYQFSA-N 0 2 385.445 3.950 40 5 GHBBLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022259074 570884605 /nfs/dbraw/zinc/88/46/05/570884605.db2.gz LYEARXHXTWATOB-UHFFFAOYSA-N 0 2 377.205 3.711 40 5 GHBBLN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 ZINC000225001230 898573574 /nfs/dbraw/zinc/57/35/74/898573574.db2.gz PSLBHZPFNFROLY-UHFFFAOYSA-N 0 2 396.837 3.568 40 5 GHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccccc3F)cc2)[nH]1 ZINC000409322915 231189870 /nfs/dbraw/zinc/18/98/70/231189870.db2.gz LYMCWPKNFXMBSO-YFHOEESVSA-N 0 2 383.335 3.685 40 5 GHBBLN Cc1cccc(COc2ccccc2C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1 ZINC000409319924 231190050 /nfs/dbraw/zinc/19/00/50/231190050.db2.gz NQILNOVEEQNQON-KTKRTIGZSA-N 0 2 379.372 3.854 40 5 GHBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1[N+](=O)[O-] ZINC000006251750 570350167 /nfs/dbraw/zinc/35/01/67/570350167.db2.gz RRIYTOFDTBNMRE-UHFFFAOYSA-N 0 2 386.216 3.734 40 5 GHBBLN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000000842319 570430680 /nfs/dbraw/zinc/43/06/80/570430680.db2.gz UZUACNJOSOUGOI-UHFFFAOYSA-N 0 2 386.433 3.507 40 5 GHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccc(Cl)cc3)cc2)[nH]1 ZINC000032689358 570741933 /nfs/dbraw/zinc/74/19/33/570741933.db2.gz OVZHIMFEHXCLTH-YHYXMXQVSA-N 0 2 399.790 3.787 40 5 GHBBLN Cc1ccc(S(=O)(=O)Nc2ccc3cc([N+](=O)[O-])ccc3c2[N+](=O)[O-])cc1 ZINC000004522166 570840994 /nfs/dbraw/zinc/84/09/94/570840994.db2.gz PAEPREUGBQWNQF-UHFFFAOYSA-N 0 2 387.373 3.765 40 5 GHBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000006251239 570349936 /nfs/dbraw/zinc/34/99/36/570349936.db2.gz XBYYALLCSKQMKC-UHFFFAOYSA-N 0 2 386.216 3.734 40 5 GHBBLN O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccccc1[N+](=O)[O-] ZINC000408628029 231087529 /nfs/dbraw/zinc/08/75/29/231087529.db2.gz PQBQSUPTJBGWGH-UHFFFAOYSA-N 0 2 386.216 3.734 40 5 GHBBLN CCCOc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000409322083 528643822 /nfs/dbraw/zinc/64/38/22/528643822.db2.gz WHFYANZXIOZFGW-HYXAFXHYSA-N 0 2 396.197 3.518 40 5 GHBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000006251302 570350105 /nfs/dbraw/zinc/35/01/05/570350105.db2.gz OMCXRUCVLGFJDX-UHFFFAOYSA-N 0 2 386.216 3.734 40 5 GHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1Cl ZINC000012495394 859340802 /nfs/dbraw/zinc/34/08/02/859340802.db2.gz DCFDGBUSHRBZBV-UHFFFAOYSA-N 0 2 386.216 3.734 40 5 GHBBLN