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([O-])c1cc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)ccc1Cl ZINC000409346708 560713051 /nfs/dbraw/zinc/71/30/51/560713051.db2.gz NQBPEKUYGKOUHT-UTCJRWHESA-N -1 3 403.734 3.578 40 5 HHBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000224527468 569070108 /nfs/dbraw/zinc/07/01/08/569070108.db2.gz IJGMHDWNLVDKQJ-UHFFFAOYSA-N -1 3 415.402 3.787 40 5 HHBBHM O=C1c2cccc3c2c(cc([N+](=O)[O-])c3N2CCCC2)C(=O)N1c1ccccc1[O-] ZINC000408532950 559216874 /nfs/dbraw/zinc/21/68/74/559216874.db2.gz NILLNLOFIDQTQQ-UHFFFAOYSA-N -1 3 403.394 3.854 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1[N+](=O)[O-])ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000100918352 560762568 /nfs/dbraw/zinc/76/25/68/560762568.db2.gz INEDVKVVWCQTTM-ACRUOGEOSA-N -1 3 415.405 3.646 40 5 HHBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000224526971 569070124 /nfs/dbraw/zinc/07/01/24/569070124.db2.gz DGGLIOISQOMSCN-UHFFFAOYSA-N -1 3 415.402 3.787 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccs1 ZINC000102735661 560822369 /nfs/dbraw/zinc/82/23/69/560822369.db2.gz NHKZQPFXZRNZHB-OTWHNJEPSA-N -1 3 421.434 3.707 40 5 HHBBHM COc1c(O)ccc2oc3c(OC)c4c(c(=O)c-3c([O-])c21)[C@@H]1CCC[C@](C)(O4)O1 ZINC000031166238 291252177 /nfs/dbraw/zinc/25/21/77/291252177.db2.gz MTCOVRSZCNNQLP-MQJDWESPSA-N -1 3 400.383 3.725 40 5 biogenic,in-vitro HHBBHM COc1c(O)ccc2oc3c(OC)c4c(c([O-])c3c(=O)c21)[C@@H]1CCC[C@](C)(O4)O1 ZINC000031166238 291252180 /nfs/dbraw/zinc/25/21/80/291252180.db2.gz MTCOVRSZCNNQLP-MQJDWESPSA-N -1 3 400.383 3.725 40 5 biogenic,in-vitro HHBBHM O=C(COc1ccccc1[N+](=O)[O-])[N-]C(=S)Nc1nc2ccc(Cl)cc2s1 ZINC000016450531 569051433 /nfs/dbraw/zinc/05/14/33/569051433.db2.gz AIKFYZVDOFBBSM-UHFFFAOYSA-N -1 3 422.875 3.750 40 5 HHBBHM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1Br ZINC000223647058 569030712 /nfs/dbraw/zinc/03/07/12/569030712.db2.gz QKWHXBFOQJLFMD-UHFFFAOYSA-N -1 3 421.656 3.820 40 5 HHBBHM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/[N-]C(=O)N(c3ccccc3)C2=O)o1 ZINC000409010005 560665291 /nfs/dbraw/zinc/66/52/91/560665291.db2.gz CWJVOCZPUANZLZ-SFQUDFHCSA-N -1 3 405.366 3.961 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1 ZINC000101127648 560788133 /nfs/dbraw/zinc/78/81/33/560788133.db2.gz KLSOIPVTUNNHBD-HBMCJLEFSA-N -1 3 415.405 3.646 40 5 HHBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc(OCc2ccc(F)cc2)cc1 ZINC000013648111 558850359 /nfs/dbraw/zinc/85/03/59/558850359.db2.gz WHBUYYNHVHOWIW-UHFFFAOYSA-N -1 3 416.430 3.791 40 5 HHBBHM Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3[O-])o2)cc1[N+](=O)[O-] ZINC000004891225 559198024 /nfs/dbraw/zinc/19/80/24/559198024.db2.gz QRHBVNSZFCTPNS-LLVKDONJSA-N -1 3 400.416 3.778 40 5 HHBBHM COc1cc(CNc2ccc([N+](=O)[O-])cc2)cc(I)c1[O-] ZINC000408603037 559220717 /nfs/dbraw/zinc/22/07/17/559220717.db2.gz AJTZACPECRLMLY-UHFFFAOYSA-N -1 3 400.172 3.526 40 5 HHBBHM O=C(CSc1n[n-]c(COc2ccc(Cl)cc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000409386581 559249434 /nfs/dbraw/zinc/24/94/34/559249434.db2.gz VDDAJNZVDLLGIB-UHFFFAOYSA-N -1 3 404.835 3.920 40 5 HHBBHM CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1[O-] ZINC000409411836 559249670 /nfs/dbraw/zinc/24/96/70/559249670.db2.gz LVLGFOOZDBBZSW-UHFFFAOYSA-N -1 3 413.459 3.618 40 5 HHBBHM O=C1c2cccc3c2c(cc([N+](=O)[O-])c3N2CCCC2)C(=O)N1c1cccc([O-])c1 ZINC000408528349 557296500 /nfs/dbraw/zinc/29/65/00/557296500.db2.gz FUYIAXYZRRCZHW-UHFFFAOYSA-N -1 3 403.394 3.854 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000095346077 568599869 /nfs/dbraw/zinc/59/98/69/568599869.db2.gz OBTZGXKXSUAATG-HBMCJLEFSA-N -1 3 415.405 3.646 40 5 HHBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000059132853 568943969 /nfs/dbraw/zinc/94/39/69/568943969.db2.gz BEAXQUHCBUFUFM-UHFFFAOYSA-N -1 3 411.439 3.956 40 5 HHBBHM CCOc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc(I)c1[O-] ZINC000408542459 559217108 /nfs/dbraw/zinc/21/71/08/559217108.db2.gz JPTCKVZFKSUJBZ-PLNGDYQASA-N -1 3 416.171 3.771 40 5 HHBBHM O=C(CSc1nnc(-c2ccccc2[O-])o1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004893529 560615484 /nfs/dbraw/zinc/61/54/84/560615484.db2.gz MLKUEKLMXYQCAP-UHFFFAOYSA-N -1 3 406.807 3.735 40 5 HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1 ZINC000005215235 560540183 /nfs/dbraw/zinc/54/01/83/560540183.db2.gz KLSOIPVTUNNHBD-NJYVYQBISA-N -1 3 415.405 3.646 40 5 HHBBHM O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000015408211 568885508 /nfs/dbraw/zinc/88/55/08/568885508.db2.gz OHVSCVLNSXZMRJ-UHFFFAOYSA-N -1 3 415.402 3.787 40 5 HHBBHM Cc1nc([N-]c2cccc([N+](=O)[O-])c2)nc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000049762919 568453411 /nfs/dbraw/zinc/45/34/11/568453411.db2.gz MROXKTQIONINEZ-UHFFFAOYSA-N -1 3 411.334 3.997 40 5 HHBBHM COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2ccc(C)cc2[N+](=O)[O-])c(F)c1F ZINC000017090999 569274611 /nfs/dbraw/zinc/27/46/11/569274611.db2.gz NOHINXZOFCWGQT-UHFFFAOYSA-N -1 3 417.340 3.595 40 5 HHBBHM COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(=O)c-4c([O-])c31)O[C@H]1OC=C[C@@H]21 ZINC000014858283 291252169 /nfs/dbraw/zinc/25/21/69/291252169.db2.gz MLCZRFXGJOUFHE-AMXDTQDGSA-N -1 3 410.422 3.710 40 5 biogenic,in-vitro HHBBHM COc1c2c(cc3oc4c(CCC(C)(C)O)ccc([O-])c4c(=O)c31)O[C@H]1OC=C[C@@H]21 ZINC000014858283 291252170 /nfs/dbraw/zinc/25/21/70/291252170.db2.gz MLCZRFXGJOUFHE-AMXDTQDGSA-N -1 3 410.422 3.710 40 5 biogenic,in-vitro HHBBHM COc1c(O)ccc2oc3c(OC)c4c(c(=O)c-3c([O-])c21)[C@H]1CCC[C@@](C)(O4)O1 ZINC000031166234 291252184 /nfs/dbraw/zinc/25/21/84/291252184.db2.gz MTCOVRSZCNNQLP-WSVYEEACSA-N -1 3 400.383 3.725 40 5 biogenic,in-vitro HHBBHM COc1c(O)ccc2oc3c(OC)c4c(c([O-])c3c(=O)c21)[C@H]1CCC[C@@](C)(O4)O1 ZINC000031166234 291252186 /nfs/dbraw/zinc/25/21/86/291252186.db2.gz MTCOVRSZCNNQLP-WSVYEEACSA-N -1 3 400.383 3.725 40 5 biogenic,in-vitro HHBBHM O=C(COc1ccccc1Cl)NC(=S)[N-]c1c2cccnc2ccc1[N+](=O)[O-] ZINC000032111858 568915412 /nfs/dbraw/zinc/91/54/12/568915412.db2.gz QZHRQLHGECIVLX-UHFFFAOYSA-N -1 3 416.846 3.688 40 5 HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccs1 ZINC000102735664 560822400 /nfs/dbraw/zinc/82/24/00/560822400.db2.gz NHKZQPFXZRNZHB-QRVBRYPASA-N -1 3 421.434 3.707 40 5 HHBBHM O=C([N-]c1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408718254 557760658 /nfs/dbraw/zinc/76/06/58/557760658.db2.gz PPRONPXMYGWADN-UHFFFAOYSA-N -1 3 405.779 3.927 40 5 HHBBHM COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(=O)c-4c([O-])c31)O[C@@H]1OC=C[C@@H]21 ZINC000013374568 291252166 /nfs/dbraw/zinc/25/21/66/291252166.db2.gz MLCZRFXGJOUFHE-YTEVENLXSA-N -1 3 410.422 3.710 40 5 biogenic,in-vitro HHBBHM COc1c2c(cc3oc4c(CCC(C)(C)O)ccc([O-])c4c(=O)c31)O[C@@H]1OC=C[C@@H]21 ZINC000013374568 291252167 /nfs/dbraw/zinc/25/21/67/291252167.db2.gz MLCZRFXGJOUFHE-YTEVENLXSA-N -1 3 410.422 3.710 40 5 biogenic,in-vitro HHBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000058951824 568934490 /nfs/dbraw/zinc/93/44/90/568934490.db2.gz CPENILUIQRHAJF-UHFFFAOYSA-N -1 3 415.402 3.787 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000100711675 559259331 /nfs/dbraw/zinc/25/93/31/559259331.db2.gz FKTXAJQBICUBOF-HBMCJLEFSA-N -1 3 415.405 3.646 40 5 HHBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000059132855 568943964 /nfs/dbraw/zinc/94/39/64/568943964.db2.gz PWYXNSRWWSHTLR-UHFFFAOYSA-N -1 3 411.439 3.956 40 5 HHBBHM CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccccc1[O-] ZINC000409411860 559250362 /nfs/dbraw/zinc/25/03/62/559250362.db2.gz MJFRBICUCXIBIU-UHFFFAOYSA-N -1 3 413.459 3.618 40 5 HHBBHM CCOc1cc(CNc2ccc([N+](=O)[O-])cc2)cc(I)c1[O-] ZINC000408613619 559221576 /nfs/dbraw/zinc/22/15/76/559221576.db2.gz YVTLRFZOZAOSSX-UHFFFAOYSA-N -1 3 414.199 3.916 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1cccs1 ZINC000137934506 569052177 /nfs/dbraw/zinc/05/21/77/569052177.db2.gz NHKZQPFXZRNZHB-FHWLQOOXSA-N -1 3 421.434 3.707 40 5 HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1[N+](=O)[O-])ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000013645178 558849774 /nfs/dbraw/zinc/84/97/74/558849774.db2.gz INEDVKVVWCQTTM-HKBOAZHASA-N -1 3 415.405 3.646 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1[N+](=O)[O-])ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000100918350 560762554 /nfs/dbraw/zinc/76/25/54/560762554.db2.gz INEDVKVVWCQTTM-HBMCJLEFSA-N -1 3 415.405 3.646 40 5 HHBBHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(Cl)c1 ZINC000020104211 568587881 /nfs/dbraw/zinc/58/78/81/568587881.db2.gz KXVZCCCZMAYSLR-UHFFFAOYSA-N -1 3 404.231 3.525 40 5 HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1[N+](=O)[O-])ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000004993557 559225178 /nfs/dbraw/zinc/22/51/78/559225178.db2.gz INEDVKVVWCQTTM-NJYVYQBISA-N -1 3 415.405 3.646 40 5 HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1 ZINC000013770224 558867722 /nfs/dbraw/zinc/86/77/22/558867722.db2.gz KLSOIPVTUNNHBD-HKBOAZHASA-N -1 3 415.405 3.646 40 5 HHBBHM COc1ccc(-n2nc3ccc([N-]C(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1Cl ZINC000020610800 568636504 /nfs/dbraw/zinc/63/65/04/568636504.db2.gz KBHCOQAGAFLIES-UHFFFAOYSA-N -1 3 413.777 3.836 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000138429352 569103803 /nfs/dbraw/zinc/10/38/03/569103803.db2.gz FKTXAJQBICUBOF-ACRUOGEOSA-N -1 3 415.405 3.646 40 5 HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000100711677 559259452 /nfs/dbraw/zinc/25/94/52/559259452.db2.gz FKTXAJQBICUBOF-NJYVYQBISA-N -1 3 415.405 3.646 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1cccc([N+](=O)[O-])c1)ON(c1ccccc1)[C@H]2c1cccs1 ZINC000137864606 569046427 /nfs/dbraw/zinc/04/64/27/569046427.db2.gz DKUPHKMYSNNQSX-FHWLQOOXSA-N -1 3 421.434 3.707 40 5 HHBBHM O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000108995041 569353709 /nfs/dbraw/zinc/35/37/09/569353709.db2.gz SEKVNRGJUIDKLJ-UHFFFAOYSA-N -1 3 412.383 3.890 40 5 HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102724818 560821397 /nfs/dbraw/zinc/82/13/97/560821397.db2.gz LGWZTUBTNDZURN-NJYVYQBISA-N -1 3 415.405 3.646 40 5 HHBBHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1Cl ZINC000019934155 568585680 /nfs/dbraw/zinc/58/56/80/568585680.db2.gz MFFGFFUIDCGGBE-UHFFFAOYSA-N -1 3 404.231 3.525 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000095346078 568599953 /nfs/dbraw/zinc/59/99/53/568599953.db2.gz OBTZGXKXSUAATG-ACRUOGEOSA-N -1 3 415.405 3.646 40 5 HHBBHM COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(=O)c-4c([O-])c31)O[C@H]1OC=C[C@H]21 ZINC000013374565 291252562 /nfs/dbraw/zinc/25/25/62/291252562.db2.gz MLCZRFXGJOUFHE-VERVWZFWSA-N -1 3 410.422 3.710 40 5 biogenic,in-vitro HHBBHM COc1c2c(cc3oc4c(CCC(C)(C)O)ccc([O-])c4c(=O)c31)O[C@H]1OC=C[C@H]21 ZINC000013374565 291252564 /nfs/dbraw/zinc/25/25/64/291252564.db2.gz MLCZRFXGJOUFHE-VERVWZFWSA-N -1 3 410.422 3.710 40 5 biogenic,in-vitro HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000013712315 558857973 /nfs/dbraw/zinc/85/79/73/558857973.db2.gz OBTZGXKXSUAATG-HKBOAZHASA-N -1 3 415.405 3.646 40 5 HHBBHM CCOc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1OCC ZINC000008477654 560564556 /nfs/dbraw/zinc/56/45/56/560564556.db2.gz YGDCSCMLRLXZPI-UHFFFAOYSA-N -1 3 400.840 3.846 40 5 HHBBHM O=C(NC(=S)Nc1cc(Cl)ccc1[O-])c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000017092458 569273880 /nfs/dbraw/zinc/27/38/80/569273880.db2.gz ZBKRNWBOIPXQQN-UHFFFAOYSA-N -1 3 420.878 3.681 40 5 HHBBHM Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3[O-])o2)cc1[N+](=O)[O-] ZINC000004891229 560615415 /nfs/dbraw/zinc/61/54/15/560615415.db2.gz QRHBVNSZFCTPNS-NSHDSACASA-N -1 3 400.416 3.778 40 5 HHBBHM Cc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c([O-])c1 ZINC000017089889 569274172 /nfs/dbraw/zinc/27/41/72/569274172.db2.gz RHKKJLSNLPKAEE-UHFFFAOYSA-N -1 3 414.487 3.726 40 5 HHBBHM O=[N+]([O-])c1ccc([N-]c2nc(Nc3ccccn3)nc(Nc3ccccn3)n2)cc1 ZINC000008815561 569390379 /nfs/dbraw/zinc/39/03/79/569390379.db2.gz ABACVFSQAPDFOQ-UHFFFAOYSA-N -1 3 401.390 3.801 40 5 HHBBHM COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(=O)c-4c([O-])c31)O[C@@H]1OC=C[C@H]21 ZINC000013374571 291252194 /nfs/dbraw/zinc/25/21/94/291252194.db2.gz MLCZRFXGJOUFHE-IPQOISQHSA-N -1 3 410.422 3.710 40 5 biogenic,in-vitro HHBBHM COc1c2c(cc3oc4c(CCC(C)(C)O)ccc([O-])c4c(=O)c31)O[C@@H]1OC=C[C@H]21 ZINC000013374571 291252196 /nfs/dbraw/zinc/25/21/96/291252196.db2.gz MLCZRFXGJOUFHE-IPQOISQHSA-N -1 3 410.422 3.710 40 5 biogenic,in-vitro HHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000005054588 559237327 /nfs/dbraw/zinc/23/73/27/559237327.db2.gz OBTZGXKXSUAATG-NJYVYQBISA-N -1 3 415.405 3.646 40 5 HHBBHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000005150651 559253390 /nfs/dbraw/zinc/25/33/90/559253390.db2.gz JKNDIGYSNUGFKR-UHFFFAOYSA-N -1 3 411.439 3.956 40 5 HHBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(Br)c(Cl)c2)c1 ZINC000020042315 568586726 /nfs/dbraw/zinc/58/67/26/568586726.db2.gz GFVGEHXDWCFCIK-UHFFFAOYSA-N -1 3 405.657 3.953 40 5 HHBBHM O=C(COc1ccc([N+](=O)[O-])cc1)[N-]C(=S)Nc1nc2ccc(Cl)cc2s1 ZINC000016429265 569050235 /nfs/dbraw/zinc/05/02/35/569050235.db2.gz LHSNUCLMQQWRTJ-UHFFFAOYSA-N -1 3 422.875 3.750 40 5 HHBBHM COc1c(C)cc(Br)cc1C(=O)NC(=S)[N-]c1ccccc1[N+](=O)[O-] ZINC000017093775 569274146 /nfs/dbraw/zinc/27/41/46/569274146.db2.gz QYROVNVDXFGKJO-UHFFFAOYSA-N -1 3 424.276 3.801 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102724813 560821256 /nfs/dbraw/zinc/82/12/56/560821256.db2.gz LGWZTUBTNDZURN-HBMCJLEFSA-N -1 3 415.405 3.646 40 5 HHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1 ZINC000101127651 560788128 /nfs/dbraw/zinc/78/81/28/560788128.db2.gz KLSOIPVTUNNHBD-ACRUOGEOSA-N -1 3 415.405 3.646 40 5 HHBBHM CSc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1NC(C)=O ZINC000223948889 569032767 /nfs/dbraw/zinc/03/27/67/569032767.db2.gz OAEYMKVFGBEBER-UHFFFAOYSA-N -1 3 415.880 3.729 40 5 HHBBHM