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(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000014270357 555762227 /nfs/dbraw/zinc/76/22/27/555762227.db2.gz NTFXNQAPRINMMG-UHFFFAOYSA-N 0 1 452.275 4.994 40 5 JJBBMN COc1ccc(S(=O)(=O)c2c(C)c(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(C)C)c2O)cc1 ZINC000026786949 556263344 /nfs/dbraw/zinc/26/33/44/556263344.db2.gz PWSLVDKYSRGKIQ-UHFFFAOYSA-N 0 1 484.530 4.826 40 5 JJBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc([N+](=O)[O-])c1O ZINC000106726423 569855168 /nfs/dbraw/zinc/85/51/68/569855168.db2.gz QHEOXCNLRWCZQZ-SXGWCWSVSA-N 0 1 479.308 4.698 40 5 JJBBMN C=C1N=C(SCc2ccc([N+](=O)[O-])cc2)N[C@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408993332 570094672 /nfs/dbraw/zinc/09/46/72/570094672.db2.gz WENKYDPBQQSKAA-OAQYLSRUSA-N 0 1 455.536 4.764 40 5 JJBBMN C=C1N=C(SCc2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408993330 570094768 /nfs/dbraw/zinc/09/47/68/570094768.db2.gz WENKYDPBQQSKAA-NRFANRHFSA-N 0 1 455.536 4.764 40 5 JJBBMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)ccc2Cl)c1 ZINC000408549030 570194437 /nfs/dbraw/zinc/19/44/37/570194437.db2.gz VVORZQZYEMYDMR-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000001559442 194127697 /nfs/dbraw/zinc/12/76/97/194127697.db2.gz VGAGLMHHQYXUTP-UHFFFAOYSA-N 0 1 479.452 4.786 40 5 JJBBMN O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@]2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000009109204 554897648 /nfs/dbraw/zinc/89/76/48/554897648.db2.gz XRYDYBKKKRWOKG-GEBXHLAXSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@]2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000009109204 554897652 /nfs/dbraw/zinc/89/76/52/554897652.db2.gz XRYDYBKKKRWOKG-GEBXHLAXSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)c1cc([N+](=O)[O-])ccc1Br ZINC000019927301 555542314 /nfs/dbraw/zinc/54/23/14/555542314.db2.gz ONQOXXAKAQDFHC-UHFFFAOYSA-N 0 1 498.156 4.880 40 5 JJBBMN Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000026787005 556263413 /nfs/dbraw/zinc/26/34/13/556263413.db2.gz PMTOTEPYXOXQRI-UHFFFAOYSA-N 0 1 460.895 4.656 40 5 JJBBMN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000032116592 556424338 /nfs/dbraw/zinc/42/43/38/556424338.db2.gz GXBOBNKJWLMWFJ-UHFFFAOYSA-N 0 1 484.262 4.889 40 5 JJBBMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1Cl ZINC000408545357 570192767 /nfs/dbraw/zinc/19/27/67/570192767.db2.gz KUUNOKXABQUOGY-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN CC(C)(C)C(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000008970949 518595515 /nfs/dbraw/zinc/59/55/15/518595515.db2.gz RKCPGGHAUZDUES-ZGXWSNOMSA-N 0 1 456.340 4.566 40 5 JJBBMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)c1cc([N+](=O)[O-])ccc1Cl ZINC000019927298 555542298 /nfs/dbraw/zinc/54/22/98/555542298.db2.gz SIKXDLIXPJYOPU-UHFFFAOYSA-N 0 1 453.705 4.771 40 5 JJBBMN CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000020034683 555609312 /nfs/dbraw/zinc/60/93/12/555609312.db2.gz UHTNTODPOJOHSP-UHFFFAOYSA-N 0 1 453.520 4.945 40 5 JJBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000014155436 555713780 /nfs/dbraw/zinc/71/37/80/555713780.db2.gz SJYNHJHTBQYDBT-UHFFFAOYSA-N 0 1 489.937 4.927 40 5 JJBBMN Cc1c(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000026786991 556263294 /nfs/dbraw/zinc/26/32/94/556263294.db2.gz KWCIMGSZFRCRFU-UHFFFAOYSA-N 0 1 460.895 4.656 40 5 JJBBMN CCc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018067165 556282569 /nfs/dbraw/zinc/28/25/69/556282569.db2.gz OFCILHBPDUWKEH-VJBWXMMDSA-N 0 1 477.904 4.862 40 5 JJBBMN Cc1noc(-c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c([N+](=O)[O-])c2)n1 ZINC000072242788 569701082 /nfs/dbraw/zinc/70/10/82/569701082.db2.gz QQAOHNXSGCFWGE-UHFFFAOYSA-N 0 1 455.518 4.865 40 5 JJBBMN COc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc([N+](=O)[O-])c1O ZINC000214716955 569876940 /nfs/dbraw/zinc/87/69/40/569876940.db2.gz HQPDTODRFWGSAZ-VIZOYTHASA-N 0 1 455.275 4.852 40 5 JJBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000408921949 570077522 /nfs/dbraw/zinc/07/75/22/570077522.db2.gz MHEHAWGJQGNQDV-UHFFFAOYSA-N 0 1 475.910 4.618 40 5 JJBBMN O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1O ZINC000408545485 570192993 /nfs/dbraw/zinc/19/29/93/570192993.db2.gz ZELTUGWWHREOOL-UHFFFAOYSA-N 0 1 495.948 4.856 40 5 JJBBMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)ccc1Cl ZINC000408547236 570193700 /nfs/dbraw/zinc/19/37/00/570193700.db2.gz XGYKLQJBDIMXRP-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000009087933 554889768 /nfs/dbraw/zinc/88/97/68/554889768.db2.gz RYAHVHBGHKSZTJ-WWPJHQMMSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000009087933 554889769 /nfs/dbraw/zinc/88/97/69/554889769.db2.gz RYAHVHBGHKSZTJ-WWPJHQMMSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000009427318 555192085 /nfs/dbraw/zinc/19/20/85/555192085.db2.gz XRYDYBKKKRWOKG-WWPJHQMMSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000009427318 555192088 /nfs/dbraw/zinc/19/20/88/555192088.db2.gz XRYDYBKKKRWOKG-WWPJHQMMSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000019927890 555542958 /nfs/dbraw/zinc/54/29/58/555542958.db2.gz VFCQBGNUIMCRMM-UHFFFAOYSA-N 0 1 468.720 4.527 40 5 JJBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O ZINC000106725349 569855201 /nfs/dbraw/zinc/85/52/01/569855201.db2.gz GTIXGWCEZMFKNF-PXNMLYILSA-N 0 1 479.308 4.698 40 5 JJBBMN CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000020490107 519020894 /nfs/dbraw/zinc/02/08/94/519020894.db2.gz JGWYZQMESFXKAE-UHFFFAOYSA-N 0 1 453.520 4.945 40 5 JJBBMN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@]2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000009109203 554897718 /nfs/dbraw/zinc/89/77/18/554897718.db2.gz XRYDYBKKKRWOKG-IWVFXYMLSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@]2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000009109203 554897720 /nfs/dbraw/zinc/89/77/20/554897720.db2.gz XRYDYBKKKRWOKG-IWVFXYMLSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)c1cc([N+](=O)[O-])ccc1Br ZINC000019927363 555542551 /nfs/dbraw/zinc/54/25/51/555542551.db2.gz KCZDPWRAPNBPCR-UHFFFAOYSA-N 0 1 453.705 4.771 40 5 JJBBMN O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000014270350 555762306 /nfs/dbraw/zinc/76/23/06/555762306.db2.gz VTRBUVLMXZQVBT-UHFFFAOYSA-N 0 1 452.275 4.994 40 5 JJBBMN O=C1NC(=O)/C(=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)N1 ZINC000059427692 569603591 /nfs/dbraw/zinc/60/35/91/569603591.db2.gz SFKSHINLLUEPAT-JCMHNJIXSA-N 0 1 450.454 4.900 40 5 JJBBMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102755085 569821350 /nfs/dbraw/zinc/82/13/50/569821350.db2.gz VGZLNELXZVIVMT-BHIFYINESA-N 0 1 463.877 4.608 40 5 JJBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000408573935 570205269 /nfs/dbraw/zinc/20/52/69/570205269.db2.gz FVLJVCJHFFMVET-UHFFFAOYSA-N 0 1 475.910 4.618 40 5 JJBBMN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000008970948 518594785 /nfs/dbraw/zinc/59/47/85/518594785.db2.gz RKCPGGHAUZDUES-YSTOQKLRSA-N 0 1 456.340 4.566 40 5 JJBBMN COc1ccc(-c2nc(=O)c3sc4nc(C(F)F)cc(C)c4c3[nH]2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000022818729 523227743 /nfs/dbraw/zinc/22/77/43/523227743.db2.gz RYCMOZHZLJZKKT-UHFFFAOYSA-N 0 1 498.471 4.607 40 5 JJBBMN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 ZINC000008810302 554689992 /nfs/dbraw/zinc/68/99/92/554689992.db2.gz JTZRNJRURROKPO-UHFFFAOYSA-N 0 1 463.874 4.749 40 5 JJBBMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)c(C)c1 ZINC000014155755 555714258 /nfs/dbraw/zinc/71/42/58/555714258.db2.gz GELNMQRNXZIOAW-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000409155021 570150358 /nfs/dbraw/zinc/15/03/58/570150358.db2.gz LEPVKMXNYRDLAV-SXGWCWSVSA-N 0 1 479.308 4.698 40 5 JJBBMN O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000014270356 555762327 /nfs/dbraw/zinc/76/23/27/555762327.db2.gz YWXZYOOFIDHCGH-UHFFFAOYSA-N 0 1 469.350 4.724 40 5 JJBBMN COc1ccc(-c2ccc(C(=O)Nc3ccc(CSc4nnc(C)[nH]4)cc3)o2)c([N+](=O)[O-])c1 ZINC000020293632 555762359 /nfs/dbraw/zinc/76/23/59/555762359.db2.gz INSWXQZTTYZPEB-UHFFFAOYSA-N 0 1 465.491 4.835 40 5 JJBBMN COc1ccc(-c2ccc(C(=O)Nc3ccc(CSc4nc(C)n[nH]4)cc3)o2)c([N+](=O)[O-])c1 ZINC000020293632 555762362 /nfs/dbraw/zinc/76/23/62/555762362.db2.gz INSWXQZTTYZPEB-UHFFFAOYSA-N 0 1 465.491 4.835 40 5 JJBBMN COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(C)C)cc1 ZINC000026786980 556263321 /nfs/dbraw/zinc/26/33/21/556263321.db2.gz MNUTWCFYLIAIQN-UHFFFAOYSA-N 0 1 484.530 4.826 40 5 JJBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000408547952 570194038 /nfs/dbraw/zinc/19/40/38/570194038.db2.gz OYBRRNJVELCENO-UHFFFAOYSA-N 0 1 475.910 4.618 40 5 JJBBMN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 ZINC000008810461 554690397 /nfs/dbraw/zinc/69/03/97/554690397.db2.gz HOVPKNLXNIKLKJ-UHFFFAOYSA-N 0 1 463.874 4.749 40 5 JJBBMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2Cl)cc1 ZINC000014154879 555712451 /nfs/dbraw/zinc/71/24/51/555712451.db2.gz FCSLQRUZBUQAGH-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000026786924 556263235 /nfs/dbraw/zinc/26/32/35/556263235.db2.gz RPUUDLSJZVQPKU-UHFFFAOYSA-N 0 1 460.895 4.656 40 5 JJBBMN Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccccc1 ZINC000026786938 556263239 /nfs/dbraw/zinc/26/32/39/556263239.db2.gz PHRWAOGOZIJMKT-UHFFFAOYSA-N 0 1 454.504 4.817 40 5 JJBBMN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000032116779 556425135 /nfs/dbraw/zinc/42/51/35/556425135.db2.gz YJNYIRJEXRLWHT-UHFFFAOYSA-N 0 1 484.262 4.889 40 5 JJBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)n1 ZINC000408675132 570009961 /nfs/dbraw/zinc/00/99/61/570009961.db2.gz SOHABWDDJKDNHC-UHFFFAOYSA-N 0 1 483.731 4.779 40 5 JJBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1 ZINC000014398246 555803973 /nfs/dbraw/zinc/80/39/73/555803973.db2.gz DTVIKRJWPZTQAF-UHFFFAOYSA-N 0 1 497.554 4.658 40 5 JJBBMN C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000016995465 556198912 /nfs/dbraw/zinc/19/89/12/556198912.db2.gz VIIUZRFDNPKPBJ-DPOVEGGPSA-N 0 1 468.897 4.519 40 5 JJBBMN CCc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101175928 569786074 /nfs/dbraw/zinc/78/60/74/569786074.db2.gz OFCILHBPDUWKEH-VABKMULXSA-N 0 1 477.904 4.862 40 5 JJBBMN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000002245756 554111145 /nfs/dbraw/zinc/11/11/45/554111145.db2.gz RKCPGGHAUZDUES-YRPNKDGESA-N 0 1 456.340 4.566 40 5 JJBBMN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000009087934 554889779 /nfs/dbraw/zinc/88/97/79/554889779.db2.gz RYAHVHBGHKSZTJ-HFASVGIHSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000009087934 554889781 /nfs/dbraw/zinc/88/97/81/554889781.db2.gz RYAHVHBGHKSZTJ-HFASVGIHSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000009109205 554897661 /nfs/dbraw/zinc/89/76/61/554897661.db2.gz XRYDYBKKKRWOKG-HFASVGIHSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000009109205 554897663 /nfs/dbraw/zinc/89/76/63/554897663.db2.gz XRYDYBKKKRWOKG-HFASVGIHSA-N 0 1 491.503 4.968 40 5 JJBBMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)cc1C ZINC000014155107 555713106 /nfs/dbraw/zinc/71/31/06/555713106.db2.gz CEQKAXMLUNTXFE-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN CCc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102758497 569821513 /nfs/dbraw/zinc/82/15/13/569821513.db2.gz OFCILHBPDUWKEH-XPWALMASSA-N 0 1 477.904 4.862 40 5 JJBBMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)cc1[N+](=O)[O-] ZINC000408923907 570077981 /nfs/dbraw/zinc/07/79/81/570077981.db2.gz HZBZBTMVXVZBHN-UHFFFAOYSA-N 0 1 497.554 4.658 40 5 JJBBMN O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000002195368 554088973 /nfs/dbraw/zinc/08/89/73/554088973.db2.gz RYAHVHBGHKSZTJ-IWVFXYMLSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000002195368 554088975 /nfs/dbraw/zinc/08/89/75/554088975.db2.gz RYAHVHBGHKSZTJ-IWVFXYMLSA-N 0 1 491.503 4.968 40 5 JJBBMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018045206 556279883 /nfs/dbraw/zinc/27/98/83/556279883.db2.gz VGZLNELXZVIVMT-FSSWDIPSSA-N 0 1 463.877 4.608 40 5 JJBBMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101157391 569784834 /nfs/dbraw/zinc/78/48/34/569784834.db2.gz VGZLNELXZVIVMT-FKBYEOEOSA-N 0 1 463.877 4.608 40 5 JJBBMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000408562909 570201983 /nfs/dbraw/zinc/20/19/83/570201983.db2.gz GQEARCAJSVBEKN-UHFFFAOYSA-N 0 1 475.910 4.618 40 5 JJBBMN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 ZINC000008810143 554689381 /nfs/dbraw/zinc/68/93/81/554689381.db2.gz JFDYTDGCIPUVHS-UHFFFAOYSA-N 0 1 463.874 4.749 40 5 JJBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000106722513 569855121 /nfs/dbraw/zinc/85/51/21/569855121.db2.gz ZTURCZQSGSRNKZ-SXGWCWSVSA-N 0 1 479.308 4.698 40 5 JJBBMN O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000009427834 555193174 /nfs/dbraw/zinc/19/31/74/555193174.db2.gz RYAHVHBGHKSZTJ-GEBXHLAXSA-N 0 1 491.503 4.968 40 5 JJBBMN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000009427834 555193177 /nfs/dbraw/zinc/19/31/77/555193177.db2.gz RYAHVHBGHKSZTJ-GEBXHLAXSA-N 0 1 491.503 4.968 40 5 JJBBMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)c1 ZINC000014155637 555714022 /nfs/dbraw/zinc/71/40/22/555714022.db2.gz FSQOSZRJTBIRJF-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000026780002 556262085 /nfs/dbraw/zinc/26/20/85/556262085.db2.gz OBUUISHQKPBILX-UHFFFAOYSA-N 0 1 476.898 4.702 40 5 JJBBMN Cc1c(C)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000026787026 556263277 /nfs/dbraw/zinc/26/32/77/556263277.db2.gz FSYLFOAWQJWQMW-UHFFFAOYSA-N 0 1 460.895 4.656 40 5 JJBBMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc([N+](=O)[O-])ccc1Br ZINC000408674802 570009504 /nfs/dbraw/zinc/00/95/04/570009504.db2.gz HYBLZHTZVGADBQ-UHFFFAOYSA-N 0 1 453.705 4.771 40 5 JJBBMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2Cl)c1 ZINC000408547282 570193704 /nfs/dbraw/zinc/19/37/04/570193704.db2.gz YHZGNJASUBDGLJ-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc3c4c(oc3c(Br)c2)CCCC4)c1 ZINC000006088984 527394350 /nfs/dbraw/zinc/39/43/50/527394350.db2.gz SILHENOUKQMPIM-UHFFFAOYSA-N 0 1 451.298 4.783 40 5 JJBBMN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(C)C)c(S(=O)(=O)c2ccccc2)c1O ZINC000026786957 556263332 /nfs/dbraw/zinc/26/33/32/556263332.db2.gz LLYAMOSARGGGSP-UHFFFAOYSA-N 0 1 454.504 4.817 40 5 JJBBMN O=c1c2cc3c(ccn(C4CCCCCC4)c3=O)nc2ccn1-c1nnc(C2CCCCC2)[nH]1 ZINC000040399028 569826114 /nfs/dbraw/zinc/82/61/14/569826114.db2.gz RBBMSHKUCHKCRY-UHFFFAOYSA-N 0 1 458.566 4.762 40 5 JJBBMN O=c1c2cc3c(ccn(C4CCCCCC4)c3=O)nc2ccn1-c1n[nH]c(C2CCCCC2)n1 ZINC000040399028 569826116 /nfs/dbraw/zinc/82/61/16/569826116.db2.gz RBBMSHKUCHKCRY-UHFFFAOYSA-N 0 1 458.566 4.762 40 5 JJBBMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)c1 ZINC000408546785 570193529 /nfs/dbraw/zinc/19/35/29/570193529.db2.gz GKUPYEDLSYGSGY-UHFFFAOYSA-N 0 1 459.911 4.918 40 5 JJBBMN