smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)cc2C(=O)[O-] ZINC000000160872 180711633 /nfs/dbraw/zinc/71/16/33/180711633.db2.gz JXIWXJLTZCAOFA-UHFFFAOYSA-N -1 0 308.293 3.817 50 5 DHBARM O=[N+]([O-])c1cnc([N-]c2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000003880293 181051443 /nfs/dbraw/zinc/05/14/43/181051443.db2.gz MHFNPHYFRNCBFD-UHFFFAOYSA-N -1 0 310.269 3.795 50 5 DHBARM CC(C)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004289706 181093202 /nfs/dbraw/zinc/09/32/02/181093202.db2.gz SYRJPPVTRCTMTN-UHFFFAOYSA-N -1 0 320.370 3.519 50 5 DHBARM O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1[O-] ZINC000004582396 181126620 /nfs/dbraw/zinc/12/66/20/181126620.db2.gz HDZNXUFSRGJXLN-UHFFFAOYSA-N -1 0 308.293 3.706 50 5 DHBARM Cc1cc(Nc2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2[O-])n1 ZINC000017122591 182076703 /nfs/dbraw/zinc/07/67/03/182076703.db2.gz GAJAMGZKPCFNHN-UHFFFAOYSA-N -1 0 322.324 3.809 50 5 DHBARM CCC[C@@H](C(=O)[O-])c1c(Cl)cc([N+](=O)[O-])c(OC)c1Cl ZINC000000116119 563570289 /nfs/dbraw/zinc/57/02/89/563570289.db2.gz WASVQVIJTOOCFD-ZCFIWIBFSA-N -1 0 322.144 3.879 50 5 DHBARM O=C([O-])c1ccc(NCCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003913781 181057931 /nfs/dbraw/zinc/05/79/31/181057931.db2.gz QHNDEJOXINMRHG-UHFFFAOYSA-N -1 0 320.732 3.601 50 5 DHBARM CCC[C@H](C(=O)[O-])c1c(Cl)cc([N+](=O)[O-])c(OC)c1Cl ZINC000000116116 563570380 /nfs/dbraw/zinc/57/03/80/563570380.db2.gz WASVQVIJTOOCFD-LURJTMIESA-N -1 0 322.144 3.879 50 5 DHBARM O=C([O-])c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1 ZINC000000188702 1016783870 /nfs/dbraw/zinc/78/38/70/1016783870.db2.gz BFXJURJPVKFDPR-UHFFFAOYSA-N -1 0 302.069 3.860 50 5 DHBARM O=C([O-])c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000003656649 181044143 /nfs/dbraw/zinc/04/41/43/181044143.db2.gz HWGHIOJSUIQXMU-UHFFFAOYSA-N -1 0 300.295 3.570 50 5 DHBARM O=c1ccc2c(-c3ccccc3O)c3ccc([O-])cc3oc-2c1 ZINC000004582277 181126765 /nfs/dbraw/zinc/12/67/65/181126765.db2.gz DTORADINSJYOQB-UHFFFAOYSA-N -1 0 304.301 3.976 50 5 DHBARM Cc1cc(C)c2oc(-c3ccc([O-])c([N+](=O)[O-])c3)cc(=O)c2c1 ZINC000019688954 182136348 /nfs/dbraw/zinc/13/63/48/182136348.db2.gz HMBDKSAIVOPJQI-UHFFFAOYSA-N -1 0 311.293 3.691 50 5 DHBARM Cc1cccc2cc(-c3nc4ccc([N+](=O)[O-])cc4[n-]3)c(=O)oc12 ZINC000020615300 182239143 /nfs/dbraw/zinc/23/91/43/182239143.db2.gz FRVDINRSXKOKRP-UHFFFAOYSA-N -1 0 321.292 3.553 50 5 DHBARM O=[N+]([O-])c1cc(SC(F)(F)F)cc(Br)c1[O-] ZINC000091252812 332101907 /nfs/dbraw/zinc/10/19/07/332101907.db2.gz ODVLQVBOWZANKL-UHFFFAOYSA-N -1 0 318.070 3.675 50 5 DHBARM O=C(Cc1cccc2ccccc21)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000005012592 563595507 /nfs/dbraw/zinc/59/55/07/563595507.db2.gz ILDNLLQJFMMYTL-UHFFFAOYSA-N -1 0 322.320 3.635 50 5 DHBARM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000318721 563587550 /nfs/dbraw/zinc/58/75/50/563587550.db2.gz ARUFYWXAXJSZAH-UHFFFAOYSA-N -1 0 320.370 3.519 50 5 DHBARM Cc1ccccc1NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000004014066 181062126 /nfs/dbraw/zinc/06/21/26/181062126.db2.gz BCSSZBTYUMQLCN-UHFFFAOYSA-N -1 0 306.705 3.515 50 5 DHBARM CCn1c2ccc(C)cc2c2nc3cc(C(=O)[O-])ccc3nc21 ZINC000005687664 181272715 /nfs/dbraw/zinc/27/27/15/181272715.db2.gz MZNYOAZIVDKGQI-UHFFFAOYSA-N -1 0 305.337 3.764 50 5 DHBARM Cc1oc2cc([O-])ccc2c(=O)c1Oc1ccc([N+](=O)[O-])cc1 ZINC000006200335 181318550 /nfs/dbraw/zinc/31/85/50/181318550.db2.gz WIUQMSGQMYMHGV-UHFFFAOYSA-N -1 0 313.265 3.508 50 5 DHBARM COc1cc(/C=C\c2nc3ccccc3o2)cc([N+](=O)[O-])c1[O-] ZINC000097993375 563512424 /nfs/dbraw/zinc/51/24/24/563512424.db2.gz HIXCRDMOMSYKIH-SREVYHEPSA-N -1 0 312.281 3.621 50 5 DHBARM O=C([O-])c1ccc(SCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000000257295 563582413 /nfs/dbraw/zinc/58/24/13/563582413.db2.gz PEANEWNOQIGIQW-UHFFFAOYSA-N -1 0 307.302 3.724 50 5 DHBARM O=c1cc(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1Cl ZINC000103522050 563669469 /nfs/dbraw/zinc/66/94/69/563669469.db2.gz IDFSEOALACKTMS-UHFFFAOYSA-N -1 0 315.716 3.807 50 5 DHBARM O=C([O-])c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000001462904 563836819 /nfs/dbraw/zinc/83/68/19/563836819.db2.gz DCBYBIJAKTXAMJ-UHFFFAOYSA-N -1 0 300.295 3.570 50 5 DHBARM O=C([O-])CCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004181931 181082276 /nfs/dbraw/zinc/08/22/76/181082276.db2.gz VEUVISZLWLNGMK-UHFFFAOYSA-N -1 0 320.267 3.671 50 5 DHBARM COc1cc(CNc2ccccc2SC)cc([N+](=O)[O-])c1[O-] ZINC000035335425 563866884 /nfs/dbraw/zinc/86/68/84/563866884.db2.gz IMUUFNRCQIPHQH-UHFFFAOYSA-N -1 0 320.370 3.643 50 5 DHBARM O=C(Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1[O-] ZINC000003894894 181053767 /nfs/dbraw/zinc/05/37/67/181053767.db2.gz YBNPSJLQCNCCMD-UHFFFAOYSA-N -1 0 308.293 3.706 50 5 DHBARM Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2[O-])c(C)c1 ZINC000004993617 181186808 /nfs/dbraw/zinc/18/68/08/181186808.db2.gz KCKBRKDHIHXWDN-UHFFFAOYSA-N -1 0 320.732 3.823 50 5 DHBARM O=C([O-])c1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000003913774 181058149 /nfs/dbraw/zinc/05/81/49/181058149.db2.gz UYROYEUNEGHWHI-UHFFFAOYSA-N -1 0 306.705 3.559 50 5 DHBARM COc1ccc(Nc2c([N+](=O)[O-])ccc(Cl)c2C(=O)[O-])cc1 ZINC000004285559 181092743 /nfs/dbraw/zinc/09/27/43/181092743.db2.gz TUMPLVXSHCYVQG-UHFFFAOYSA-N -1 0 322.704 3.699 50 5 DHBARM O=C([O-])c1cccc2oc(/C=C\c3csc([N+](=O)[O-])c3)nc21 ZINC000439275723 338365811 /nfs/dbraw/zinc/36/58/11/338365811.db2.gz NNZXKARPGCRIBX-PLNGDYQASA-N -1 0 316.294 3.666 50 5 DHBARM C[C@H](Oc1cccc([N+](=O)[O-])c1C(=O)[O-])[C@@H](C)c1ccccc1 ZINC000004569209 181125059 /nfs/dbraw/zinc/12/50/59/181125059.db2.gz SXGPRSVGKLZJOU-NEPJUHHUSA-N -1 0 315.325 3.864 50 5 DHBARM COc1cc(/C=C/c2nc3ccccc3o2)cc([N+](=O)[O-])c1[O-] ZINC000023987022 182370364 /nfs/dbraw/zinc/37/03/64/182370364.db2.gz HIXCRDMOMSYKIH-VOTSOKGWSA-N -1 0 312.281 3.621 50 5 DHBARM O=C(Nc1ccccc1)Nc1cc(Cl)c([N+](=O)[O-])cc1[O-] ZINC000003917497 181057960 /nfs/dbraw/zinc/05/79/60/181057960.db2.gz ASMCVDDUQQZBFK-UHFFFAOYSA-N -1 0 307.693 3.598 50 5 in-vivo DHBARM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cccc2ccccc21 ZINC000043193705 336246136 /nfs/dbraw/zinc/24/61/36/336246136.db2.gz CMVXRPPPDVLWOC-UHFFFAOYSA-N -1 0 308.293 3.706 50 5 DHBARM O=[N+]([O-])c1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1[O-] ZINC000036245338 563454529 /nfs/dbraw/zinc/45/45/29/563454529.db2.gz VQZQIIPEQUTIDV-QPJJXVBHSA-N -1 0 308.293 3.725 50 5 DHBARM Cc1ccc2c(c1)nc(-c1cccc([N+](=O)[O-])c1)cc2C(=O)[O-] ZINC000000160843 563573895 /nfs/dbraw/zinc/57/38/95/563573895.db2.gz AYLAEIQNBKEOLF-UHFFFAOYSA-N -1 0 308.293 3.817 50 5 DHBARM Cc1cc(O)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C ZINC000000330834 563588743 /nfs/dbraw/zinc/58/87/43/563588743.db2.gz PPSJGAWDJFLFTI-UHFFFAOYSA-N -1 0 320.732 3.823 50 5 DHBARM O=[N+]([O-])c1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1 ZINC000055050574 563926354 /nfs/dbraw/zinc/92/63/54/563926354.db2.gz YVFCIKRAPHHWMR-UHFFFAOYSA-N -1 0 314.322 3.797 50 5 DHBARM O=C(Nc1cccc2ccccc21)c1cc([N+](=O)[O-])ccc1[O-] ZINC000003149528 563942420 /nfs/dbraw/zinc/94/24/20/563942420.db2.gz BRZGKQRVZBBKFA-UHFFFAOYSA-N -1 0 308.293 3.706 50 5 DHBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2nccs2)c2ccccc21 ZINC000004321086 181097470 /nfs/dbraw/zinc/09/74/70/181097470.db2.gz MXHKCIGXCUCSMD-UHFFFAOYSA-N -1 0 316.298 3.856 50 5 DHBARM O=C([O-])c1ccc(Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000005180095 181213677 /nfs/dbraw/zinc/21/36/77/181213677.db2.gz FIXWSCJPRZGHAC-UHFFFAOYSA-N -1 0 310.668 3.829 50 5 DHBARM O=[N+]([O-])c1ccc([O-])c(/C=C/c2ccc3cccc(O)c3n2)c1 ZINC000036245335 563454769 /nfs/dbraw/zinc/45/47/69/563454769.db2.gz JZHOPTWQXFFLJE-FNORWQNLSA-N -1 0 308.293 3.725 50 5 DHBARM O=C(Nc1ccccc1[N+](=O)[O-])c1cc2ccccc2cc1[O-] ZINC000034120423 563620350 /nfs/dbraw/zinc/62/03/50/563620350.db2.gz VNNUHDFHFJJCTC-UHFFFAOYSA-N -1 0 308.293 3.706 50 5 DHBARM O=[N+]([O-])c1ccc([O-])c(CSc2nc3ccccc3o2)c1 ZINC000036127191 563894326 /nfs/dbraw/zinc/89/43/26/563894326.db2.gz NEPDPBDNVOXBTO-UHFFFAOYSA-N -1 0 302.311 3.734 50 5 DHBARM O=Cc1cc(C23CC4CC(CC(C4)C2)C3)cc([N+](=O)[O-])c1[O-] ZINC000034766245 568417161 /nfs/dbraw/zinc/41/71/61/568417161.db2.gz ZIQCUOXEFLMCES-UHFFFAOYSA-N -1 0 301.342 3.581 50 5 DHBARM CCOc1cc([N+](=O)[O-])cc(-c2nc3ccccc3s2)c1[O-] ZINC000004662383 181133385 /nfs/dbraw/zinc/13/33/85/181133385.db2.gz OWGZPWDXJGJNSZ-UHFFFAOYSA-N -1 0 316.338 3.976 50 5 DHBARM O=C([O-])c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000001761928 563878361 /nfs/dbraw/zinc/87/83/61/563878361.db2.gz SCOUSMNITNGHLJ-UHFFFAOYSA-N -1 0 307.689 3.525 50 5 DHBARM C[C@@H](Oc1cccc([N+](=O)[O-])c1C(=O)[O-])[C@@H](C)c1ccccc1 ZINC000004569199 181125334 /nfs/dbraw/zinc/12/53/34/181125334.db2.gz SXGPRSVGKLZJOU-VXGBXAGGSA-N -1 0 315.325 3.864 50 5 DHBARM COc1cc(C(=O)[O-])ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003289714 181001022 /nfs/dbraw/zinc/00/10/22/181001022.db2.gz WOCRDYXNUSMNTM-UHFFFAOYSA-N -1 0 323.688 3.747 50 5 DHBARM Cc1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2C(=O)[O-])cc1 ZINC000000481230 563644009 /nfs/dbraw/zinc/64/40/09/563644009.db2.gz WQXRLDCXTRVGTH-HNNXBMFYSA-N -1 0 317.366 3.803 50 5 DHBARM O=C([O-])[C@H](Cc1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001396309 180860974 /nfs/dbraw/zinc/86/09/74/180860974.db2.gz ALPNDDLVTGIILM-CQSZACIVSA-N -1 0 305.717 3.659 50 5 DHBARM O=C([O-])c1cccc(COc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000001728963 563866744 /nfs/dbraw/zinc/86/67/44/563866744.db2.gz VMWNQMAQVXLDIL-UHFFFAOYSA-N -1 0 307.689 3.525 50 5 DHBARM Cc1cccc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000004014064 181062093 /nfs/dbraw/zinc/06/20/93/181062093.db2.gz KEUHSXBZJKDXQD-UHFFFAOYSA-N -1 0 306.705 3.515 50 5 DHBARM O=C([O-])c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000004652080 181132216 /nfs/dbraw/zinc/13/22/16/181132216.db2.gz VCUCJKGNGZHZDB-UHFFFAOYSA-N -1 0 307.689 3.525 50 5 DHBARM O=C([O-])c1ccc(Oc2cccc(F)c2[N+](=O)[O-])c(Cl)c1 ZINC000048803877 563699898 /nfs/dbraw/zinc/69/98/98/563699898.db2.gz WBTNXINTVRLQEJ-UHFFFAOYSA-N -1 0 311.652 3.878 50 5 DHBARM O=C([O-])c1ccccc1Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000000337921 180761156 /nfs/dbraw/zinc/76/11/56/180761156.db2.gz RMOQESWFRCCZKI-UHFFFAOYSA-N -1 0 315.310 3.646 50 5 DHBARM Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2[O-])cc1 ZINC000003154500 180986934 /nfs/dbraw/zinc/98/69/34/180986934.db2.gz RWLYRRVEYDPWCS-UHFFFAOYSA-N -1 0 306.705 3.515 50 5 DHBARM O=c1oc2ccccc2c([O-])c1Sc1ccc([N+](=O)[O-])cc1 ZINC000006455076 181342031 /nfs/dbraw/zinc/34/20/31/181342031.db2.gz UEIMZDIKENMMSQ-UHFFFAOYSA-N -1 0 315.306 3.558 50 5 DHBARM O=C([O-])CCCCOc1ccc2oc3ccccc3c(=O)c2c1 ZINC000004344168 563326834 /nfs/dbraw/zinc/32/68/34/563326834.db2.gz ZCUWRMCUAYZEHP-UHFFFAOYSA-N -1 0 312.321 3.580 50 5 DHBARM Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2[O-])c1 ZINC000003154499 563567668 /nfs/dbraw/zinc/56/76/68/563567668.db2.gz XMQHANUADQAWJW-UHFFFAOYSA-N -1 0 306.705 3.515 50 5 DHBARM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000441535 563614369 /nfs/dbraw/zinc/61/43/69/563614369.db2.gz IAQSCMHNTDDHMB-UHFFFAOYSA-N -1 0 320.370 3.519 50 5 DHBARM O=C([O-])c1ccc(Nc2ccc3cccc([N+](=O)[O-])c3n2)cc1 ZINC000005589352 181261366 /nfs/dbraw/zinc/26/13/66/181261366.db2.gz IUDBWPLCOSSTKF-UHFFFAOYSA-N -1 0 309.281 3.585 50 5 DHBARM O=C([O-])c1cc(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21 ZINC000017174465 182078707 /nfs/dbraw/zinc/07/87/07/182078707.db2.gz BAFOFWPLFSJBEB-AATRIKPKSA-N -1 0 310.265 3.605 50 5 DHBARM O=C([O-])C12C[C@@H]3C[C@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2 ZINC000000085560 563523903 /nfs/dbraw/zinc/52/39/03/563523903.db2.gz JGYFFTQRRDPOIR-GKUGFIGPSA-N -1 0 301.342 3.517 50 5 DHBARM COc1ccc(Cl)c(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000077031528 185073202 /nfs/dbraw/zinc/07/32/02/185073202.db2.gz HAEVOZUCOYDDGS-UHFFFAOYSA-N -1 0 307.689 3.622 50 5 DHBARM CC(C)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000326720 180760087 /nfs/dbraw/zinc/76/00/87/180760087.db2.gz PULLQKAKKBTBSP-UHFFFAOYSA-N -1 0 320.370 3.519 50 5 DHBARM O=C([O-])c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl ZINC000003886535 181052895 /nfs/dbraw/zinc/05/28/95/181052895.db2.gz DCERYSHTLDLALI-UHFFFAOYSA-N -1 0 306.705 3.559 50 5 DHBARM COc1ccc2nc(-c3cccc([N+](=O)[O-])c3)cc(C(=O)[O-])c2c1 ZINC000002173390 1037613048 /nfs/dbraw/zinc/61/30/48/1037613048.db2.gz XYPROEXRIHKMRM-UHFFFAOYSA-N -1 0 324.292 3.517 50 5 DHBARM O=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)cc([N+](=O)[O-])c1[O-] ZINC000004256375 181088746 /nfs/dbraw/zinc/08/87/46/181088746.db2.gz KDXFWZBDGTUMLL-UHFFFAOYSA-N -1 0 318.329 3.676 50 5 DHBARM COc1cc(CNc2ccc(SC)cc2)cc([N+](=O)[O-])c1[O-] ZINC000035335418 563866705 /nfs/dbraw/zinc/86/67/05/563866705.db2.gz OQGZEGDDMVMQGG-UHFFFAOYSA-N -1 0 320.370 3.643 50 5 DHBARM C[C@@H](Oc1cccc([N+](=O)[O-])c1C(=O)[O-])[C@H](C)c1ccccc1 ZINC000004569204 181125402 /nfs/dbraw/zinc/12/54/02/181125402.db2.gz SXGPRSVGKLZJOU-NWDGAFQWSA-N -1 0 315.325 3.864 50 5 DHBARM CC(C)c1cccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000007055719 331500994 /nfs/dbraw/zinc/50/09/94/331500994.db2.gz QNNVGLLWQIMFLB-UHFFFAOYSA-N -1 0 320.370 3.519 50 5 DHBARM O=C([O-])/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000004769159 181149836 /nfs/dbraw/zinc/14/98/36/181149836.db2.gz PKXMAFZOSSKMAN-XYOKQWHBSA-N -1 0 303.701 3.873 50 5 DHBARM O=C([O-])CC12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2 ZINC000008466010 181558261 /nfs/dbraw/zinc/55/82/61/181558261.db2.gz PPQDRUFGIBEALX-NLKGSNSHSA-N -1 0 315.369 3.908 50 5 DHBARM O=C([O-])c1ccc(SCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000000257286 563582347 /nfs/dbraw/zinc/58/23/47/563582347.db2.gz GYUFLBGPVGALHR-UHFFFAOYSA-N -1 0 307.302 3.724 50 5 DHBARM Cc1ccc([C@@H](C[N+](=O)[O-])Sc2ccccc2C(=O)[O-])cc1 ZINC000000481229 563644285 /nfs/dbraw/zinc/64/42/85/563644285.db2.gz WQXRLDCXTRVGTH-OAHLLOKOSA-N -1 0 317.366 3.803 50 5 DHBARM C[C@H](c1ccccc1)[C@H](C)Oc1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000004569216 181125379 /nfs/dbraw/zinc/12/53/79/181125379.db2.gz SXGPRSVGKLZJOU-RYUDHWBXSA-N -1 0 315.325 3.864 50 5 DHBARM O=C([O-])c1cccc2oc(/C=C/c3csc([N+](=O)[O-])c3)nc21 ZINC000328598695 231237170 /nfs/dbraw/zinc/23/71/70/231237170.db2.gz NNZXKARPGCRIBX-SNAWJCMRSA-N -1 0 316.294 3.666 50 5 DHBARM O=C([O-])c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003886539 181052904 /nfs/dbraw/zinc/05/29/04/181052904.db2.gz XTCRJJGPZZPVHF-UHFFFAOYSA-N -1 0 306.705 3.559 50 5 DHBARM Cc1ccc2oc(=O)c(-c3nc4ccc([N+](=O)[O-])cc4[n-]3)cc2c1 ZINC000004370964 181103305 /nfs/dbraw/zinc/10/33/05/181103305.db2.gz VUVAUXZNXBWNOQ-UHFFFAOYSA-N -1 0 321.292 3.553 50 5 DHBARM CC(C)c1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000007055713 563901807 /nfs/dbraw/zinc/90/18/07/563901807.db2.gz VPKFCWHGHPTXHD-UHFFFAOYSA-N -1 0 320.370 3.519 50 5 DHBARM Cc1cc(Nc2cccc([N+](=O)[O-])c2)nc(-c2ccccc2[O-])n1 ZINC000105573307 563961662 /nfs/dbraw/zinc/96/16/62/563961662.db2.gz UEUYNLWAWVYUGL-UHFFFAOYSA-N -1 0 322.324 3.809 50 5 DHBARM O=C([O-])c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000003913784 181057937 /nfs/dbraw/zinc/05/79/37/181057937.db2.gz JAXIFLBRKIYZKE-UHFFFAOYSA-N -1 0 306.705 3.559 50 5 DHBARM COc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(=O)[O-])c2c1 ZINC000004662047 181133654 /nfs/dbraw/zinc/13/36/54/181133654.db2.gz XGSVJXWHFMIQGJ-UHFFFAOYSA-N -1 0 324.292 3.517 50 5 DHBARM Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)cc(C(=O)[O-])c2c1 ZINC000000076299 563520390 /nfs/dbraw/zinc/52/03/90/563520390.db2.gz ZYBWCVOLRNFOAY-UHFFFAOYSA-N -1 0 308.293 3.817 50 5 DHBARM O=C([O-])[C@@H](Cc1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001396308 563816212 /nfs/dbraw/zinc/81/62/12/563816212.db2.gz ALPNDDLVTGIILM-AWEZNQCLSA-N -1 0 305.717 3.659 50 5 DHBARM O=C([O-])c1cc([N+](=O)[O-])ccc1-c1ccc(Br)cc1 ZINC000012336378 563928675 /nfs/dbraw/zinc/92/86/75/563928675.db2.gz WLKHAJFGWSZCJC-UHFFFAOYSA-N -1 0 322.114 3.723 50 5 DHBARM CSc1ccccc1[N-]C(=O)c1noc(C(C)C)c1[N+](=O)[O-] ZINC000004937513 181175625 /nfs/dbraw/zinc/17/56/25/181175625.db2.gz YHXLMPZAFASLAL-UHFFFAOYSA-N -1 0 321.358 3.680 50 5 DHBARM O=C([O-])/C(=C\c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 ZINC000005732701 181278691 /nfs/dbraw/zinc/27/86/91/181278691.db2.gz QHRBGXWRUCQTKE-JYRVWZFOSA-N -1 0 303.701 3.873 50 5 DHBARM O=C([O-])c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000048803789 183688231 /nfs/dbraw/zinc/68/82/31/183688231.db2.gz AZQMROQQMUOPKW-UHFFFAOYSA-N -1 0 311.652 3.878 50 5 DHBARM O=[N+]([O-])c1cnc([N-]c2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000075283260 563862918 /nfs/dbraw/zinc/86/29/18/563862918.db2.gz LDVFFZCQLOUKLP-UHFFFAOYSA-N -1 0 310.269 3.795 50 5 DHBARM Cc1ccc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2[O-])c(C)c1 ZINC000004014068 181062334 /nfs/dbraw/zinc/06/23/34/181062334.db2.gz ATRVJNVDWULIPR-UHFFFAOYSA-N -1 0 320.732 3.823 50 5 DHBARM CCOC(=O)c1[n-]c2cc(-c3ccccc3)oc2c1[N+](=O)[O-] ZINC000075253118 563861861 /nfs/dbraw/zinc/86/18/61/563861861.db2.gz BEYPUZPIJOIOPY-UHFFFAOYSA-N -1 0 300.270 3.513 50 5 DHBARM Cc1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1CC(=O)[O-] ZINC000006509537 181347966 /nfs/dbraw/zinc/34/79/66/181347966.db2.gz UKPOHBHRVPBSJN-UHFFFAOYSA-N -1 0 322.320 3.746 50 5 DHBARM O=C([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1 ZINC000000308506 563586700 /nfs/dbraw/zinc/58/67/00/563586700.db2.gz RQKBFPNFGQMXSC-UHFFFAOYSA-N -1 0 316.294 3.585 50 5 DHBARM