smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]12CC[C@@H]3c4cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O ZINC000071770589 205447055 /nfs/dbraw/zinc/44/70/55/205447055.db2.gz OUTYSJWUIGIGQH-YJQXOBTOSA-N -1 0 360.366 3.634 40 5 FHBBRM O=C([O-])c1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000013167631 206301518 /nfs/dbraw/zinc/30/15/18/206301518.db2.gz XUUALBAZEOZINF-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])c1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000020142570 571328078 /nfs/dbraw/zinc/32/80/78/571328078.db2.gz QZTKDJVZCHBPAB-UHFFFAOYSA-N -1 0 369.377 3.536 40 5 FHBBRM C[C@@]12CC[C@H]3c4cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O ZINC000071770591 570512579 /nfs/dbraw/zinc/51/25/79/570512579.db2.gz OUTYSJWUIGIGQH-LRIFMWKKSA-N -1 0 360.366 3.634 40 5 FHBBRM COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1[O-] ZINC000408811438 570688539 /nfs/dbraw/zinc/68/85/39/570688539.db2.gz LKKLLISDLYXBSR-ZSOIEALJSA-N -1 0 372.358 3.550 40 5 FHBBRM O=C([O-])Cc1ccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000013440030 204531101 /nfs/dbraw/zinc/53/11/01/204531101.db2.gz PBIROBPWNIJCCC-UHFFFAOYSA-N -1 0 366.329 3.734 40 5 FHBBRM COc1ccc(Nc2nc(=NNc3ccccc3)[n-]c(C)c2[N+](=O)[O-])cc1 ZINC000004854694 206182289 /nfs/dbraw/zinc/18/22/89/206182289.db2.gz KOEJNRRFXMQHML-UHFFFAOYSA-N -1 0 366.381 3.884 40 5 FHBBRM COc1cc(/C=C2/c3ccccc3N(CC(C)C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409121476 570581579 /nfs/dbraw/zinc/58/15/79/570581579.db2.gz VMAGWFDBTIYQAC-NVNXTCNLSA-N -1 0 368.389 3.852 40 5 FHBBRM O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Sc1nc2ccccc2s1 ZINC000005905525 204229438 /nfs/dbraw/zinc/22/94/38/204229438.db2.gz XMGVKOHWDFXITI-UHFFFAOYSA-N -1 0 368.417 3.602 40 5 FHBBRM O=C1CS[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N1c1ccc(Cl)cc1 ZINC000408558425 570568098 /nfs/dbraw/zinc/56/80/98/570568098.db2.gz UOGRCWCYKFPKLV-OAHLLOKOSA-N -1 0 350.783 3.732 40 5 FHBBRM O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc2ccccc2c1 ZINC000408627835 570570645 /nfs/dbraw/zinc/57/06/45/570570645.db2.gz OFQWBAHPFLXEER-UHFFFAOYSA-N -1 0 367.386 3.580 40 5 FHBBRM O=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1CC1CCCCC1 ZINC000409137105 570582492 /nfs/dbraw/zinc/58/24/92/570582492.db2.gz TYOUYTLTWUKYKB-OQLLNIDSSA-N -1 0 362.407 3.917 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000020140785 571328041 /nfs/dbraw/zinc/32/80/41/571328041.db2.gz ZVDXLHKNISWIQT-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1O ZINC000020140448 571328056 /nfs/dbraw/zinc/32/80/56/571328056.db2.gz UHZGKMVTOOWXBK-UHFFFAOYSA-N -1 0 368.301 3.511 40 5 FHBBRM COc1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1[N+](=O)[O-] ZINC000211505484 571048686 /nfs/dbraw/zinc/04/86/86/571048686.db2.gz OLNZNLQUVXGOQL-DHDCSXOGSA-N -1 0 372.358 3.962 40 5 FHBBRM Cc1nnc(S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000211528101 571056904 /nfs/dbraw/zinc/05/69/04/571056904.db2.gz XQWLQZBYCQQNOH-ZSOIEALJSA-N -1 0 373.346 3.764 40 5 FHBBRM CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc([O-])c([N+](=O)[O-])c3)N21 ZINC000260772204 571122479 /nfs/dbraw/zinc/12/24/79/571122479.db2.gz MSEYXXXYTHZZNN-JLZZUVOBSA-N -1 0 370.434 3.675 40 5 FHBBRM O=C([O-])c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000007603949 571283879 /nfs/dbraw/zinc/28/38/79/571283879.db2.gz FEUOOPMKCYPKER-UHFFFAOYSA-N -1 0 352.140 3.635 40 5 FHBBRM Cc1ccc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)cc1Cl ZINC000033873532 571305960 /nfs/dbraw/zinc/30/59/60/571305960.db2.gz VFMNJFFHHKILGC-GQCTYLIASA-N -1 0 373.752 3.776 40 5 FHBBRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000020140926 571328033 /nfs/dbraw/zinc/32/80/33/571328033.db2.gz UBQTUKXXQOKMLG-UHFFFAOYSA-N -1 0 364.741 3.516 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1 ZINC000020142782 571328040 /nfs/dbraw/zinc/32/80/40/571328040.db2.gz UKYBMDAHNUXHOS-UHFFFAOYSA-N -1 0 369.377 3.536 40 5 FHBBRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C ZINC000408700786 570572378 /nfs/dbraw/zinc/57/23/78/570572378.db2.gz LVNPFWPHTJDQLB-UHFFFAOYSA-N -1 0 364.423 3.836 40 5 FHBBRM CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000036569445 570696809 /nfs/dbraw/zinc/69/68/09/570696809.db2.gz HTAWVJZXPTYZMD-UHFFFAOYSA-N -1 0 373.434 3.725 40 5 FHBBRM O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc2ccccc2o1 ZINC000039759773 571065161 /nfs/dbraw/zinc/06/51/61/571065161.db2.gz TUJHFURHCFGSSK-UHFFFAOYSA-N -1 0 350.290 3.643 40 5 FHBBRM CSc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1 ZINC000223440389 571123391 /nfs/dbraw/zinc/12/33/91/571123391.db2.gz XFLHOZFOZZYRPK-UHFFFAOYSA-N -1 0 358.828 3.771 40 5 FHBBRM CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc([O-])c([N+](=O)[O-])c3)N21 ZINC000222654406 571145595 /nfs/dbraw/zinc/14/55/95/571145595.db2.gz MSEYXXXYTHZZNN-OAUYIBNBSA-N -1 0 370.434 3.675 40 5 FHBBRM COc1cc(C)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(C)c1 ZINC000224328211 571199446 /nfs/dbraw/zinc/19/94/46/571199446.db2.gz MSWIXAHPGIAJJA-UHFFFAOYSA-N -1 0 370.814 3.674 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000020142586 571328060 /nfs/dbraw/zinc/32/80/60/571328060.db2.gz NPLFPWZYXGWAMW-UHFFFAOYSA-N -1 0 369.377 3.536 40 5 FHBBRM COc1ccc(Nc2nc([N-]c3ccccn3)nc(C)c2[N+](=O)[O-])cc1 ZINC000005394136 204207058 /nfs/dbraw/zinc/20/70/58/204207058.db2.gz NXQVXLQESBYYAA-UHFFFAOYSA-N -1 0 352.354 3.584 40 5 FHBBRM CCOc1ccc([C@@H](C[N+](=O)[O-])c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100848930 570799326 /nfs/dbraw/zinc/79/93/26/570799326.db2.gz DYCUDEVYZPIGRU-GOSISDBHSA-N -1 0 367.405 3.694 40 5 FHBBRM COc1c(F)c(F)c(C(=O)[N-]c2cc([N+](=O)[O-])ccc2F)c(F)c1F ZINC000014258301 206309259 /nfs/dbraw/zinc/30/92/59/206309259.db2.gz XMVAQIHQOXAJIW-UHFFFAOYSA-N -1 0 362.210 3.551 40 5 FHBBRM CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc([O-])c([N+](=O)[O-])c3)N21 ZINC000222654526 571145608 /nfs/dbraw/zinc/14/56/08/571145608.db2.gz MSEYXXXYTHZZNN-CSMYWGQOSA-N -1 0 370.434 3.675 40 5 FHBBRM C[C@]12CC[C@H]3c4cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O ZINC000071770592 208779919 /nfs/dbraw/zinc/77/99/19/208779919.db2.gz OUTYSJWUIGIGQH-TYPVXIKTSA-N -1 0 360.366 3.634 40 5 FHBBRM CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000014258473 570522962 /nfs/dbraw/zinc/52/29/62/570522962.db2.gz AMPRBBJLNIRHAQ-UHFFFAOYSA-N -1 0 351.746 3.832 40 5 FHBBRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1 ZINC000408700034 570572253 /nfs/dbraw/zinc/57/22/53/570572253.db2.gz ABZKIDOMFXLDPF-UHFFFAOYSA-N -1 0 350.396 3.528 40 5 FHBBRM O=C1S/C(=C/c2cccc([N+](=O)[O-])c2[O-])C(=O)N1CC1CCCCC1 ZINC000409131093 570582043 /nfs/dbraw/zinc/58/20/43/570582043.db2.gz LUWOPELQPYVYSL-NTEUORMPSA-N -1 0 362.407 3.917 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1Cl ZINC000020141052 209613357 /nfs/dbraw/zinc/61/33/57/209613357.db2.gz IQJLOULDQSUJLJ-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM CCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1 ZINC000005584974 207107274 /nfs/dbraw/zinc/10/72/74/207107274.db2.gz YNTJZRWCLZSAER-UHFFFAOYSA-N -1 0 358.350 3.994 40 5 FHBBRM O=C([O-])c1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000011565682 207314814 /nfs/dbraw/zinc/31/48/14/207314814.db2.gz LNPLNUZGRMLXDB-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1Cl ZINC000020141088 571275472 /nfs/dbraw/zinc/27/54/72/571275472.db2.gz JOUQBCBXNSJJTF-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])c1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl ZINC000020137224 571328004 /nfs/dbraw/zinc/32/80/04/571328004.db2.gz RSWYEWGNRIHTBM-UHFFFAOYSA-N -1 0 369.160 3.781 40 5 FHBBRM O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F ZINC000106697954 570893556 /nfs/dbraw/zinc/89/35/56/570893556.db2.gz KOFCZLSBESUHHL-NVNXTCNLSA-N -1 0 374.349 3.676 40 5 FHBBRM O=[N+]([O-])c1cccc([N-]S(=O)(=O)Cc2c(Cl)cccc2Cl)c1 ZINC000013676932 220084363 /nfs/dbraw/zinc/08/43/63/220084363.db2.gz HTZYIQQXTWMJMI-UHFFFAOYSA-N -1 0 361.206 3.844 40 5 FHBBRM Cc1nc2c(c(-c3ccc([N+](=O)[O-])cc3)c1C(=O)[O-])C(=O)CC(C)(C)C2 ZINC000005530827 207103587 /nfs/dbraw/zinc/10/35/87/207103587.db2.gz ZIAZRTGPYOKADY-UHFFFAOYSA-N -1 0 354.362 3.819 40 5 FHBBRM COc1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2C(=O)[O-])c(OC)c1 ZINC000001448645 571194984 /nfs/dbraw/zinc/19/49/84/571194984.db2.gz ZTFXOAMKODSNMX-INIZCTEOSA-N -1 0 363.391 3.512 40 5 FHBBRM COc1ccccc1Nc1nc([N-]c2c(C)n[nH]c2C)nc(C)c1[N+](=O)[O-] ZINC000005587284 207108451 /nfs/dbraw/zinc/10/84/51/207108451.db2.gz ZFYBZESESQKVKT-UHFFFAOYSA-N -1 0 369.385 3.529 40 5 FHBBRM O=C([O-])c1cc(-c2ccc(-c3nn[nH]n3)cc2)nc2ccc3ccccc3c21 ZINC000005777300 207116412 /nfs/dbraw/zinc/11/64/12/207116412.db2.gz MBNWJVACJFAXNK-UHFFFAOYSA-N -1 0 367.368 3.933 40 5 FHBBRM CC(=O)Oc1c2ccccc2c(OC(C)=O)c2cc(/C=C\C(=O)[O-])ccc21 ZINC000016999983 570864954 /nfs/dbraw/zinc/86/49/54/570864954.db2.gz XVVWBVAKLLGCTC-NTMALXAHSA-N -1 0 364.353 3.941 40 5 FHBBRM Cc1nnc(S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)[O-])o1 ZINC000211526516 571056851 /nfs/dbraw/zinc/05/68/51/571056851.db2.gz FINQANVFNSPHPS-ZSOIEALJSA-N -1 0 373.346 3.764 40 5 FHBBRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C ZINC000223262596 571067583 /nfs/dbraw/zinc/06/75/83/571067583.db2.gz UWJMNZTWHSQHSV-UHFFFAOYSA-N -1 0 364.423 3.836 40 5 FHBBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000005652605 263342903 /nfs/dbraw/zinc/34/29/03/263342903.db2.gz VSWZQGVLAXFZHP-UHFFFAOYSA-N -1 0 360.313 3.723 40 5 FHBBRM O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1cccc2ccccc21 ZINC000408626829 570570684 /nfs/dbraw/zinc/57/06/84/570570684.db2.gz ITHOCBXFNNFMED-UHFFFAOYSA-N -1 0 367.386 3.580 40 5 FHBBRM O=C1S/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C(=O)N1CC1CCCCC1 ZINC000409139378 570731610 /nfs/dbraw/zinc/73/16/10/570731610.db2.gz ANTUYPSUIIALHU-OQLLNIDSSA-N -1 0 362.407 3.917 40 5 FHBBRM O=C([O-])c1ccc(Cl)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000013167539 571323104 /nfs/dbraw/zinc/32/31/04/571323104.db2.gz WMONYZYKBFYCGD-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM CCCCCN1C(=O)S/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000409215545 570741533 /nfs/dbraw/zinc/74/15/33/570741533.db2.gz AWSJPEOOBCSGLG-LCYFTJDESA-N -1 0 366.395 3.536 40 5 FHBBRM Cc1ccc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013169980 571323147 /nfs/dbraw/zinc/32/31/47/571323147.db2.gz PTZZEDREWJOPIU-QPJJXVBHSA-N -1 0 360.753 3.907 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1O ZINC000020140518 571328077 /nfs/dbraw/zinc/32/80/77/571328077.db2.gz CPGAAUODVYVIPM-UHFFFAOYSA-N -1 0 368.301 3.511 40 5 FHBBRM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1Cc1cccc([N+](=O)[O-])c1 ZINC000101983623 570826186 /nfs/dbraw/zinc/82/61/86/570826186.db2.gz CIEYBYYXTMOZJU-UHFFFAOYSA-N -1 0 366.402 3.995 40 5 FHBBRM O=C([O-])c1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000013167549 220061437 /nfs/dbraw/zinc/06/14/37/220061437.db2.gz QAGVTSYYCQCWKH-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM CCOc1ccc([C@H](C[N+](=O)[O-])c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100848932 222255447 /nfs/dbraw/zinc/25/54/47/222255447.db2.gz DYCUDEVYZPIGRU-SFHVURJKSA-N -1 0 367.405 3.694 40 5 FHBBRM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000101983619 222288699 /nfs/dbraw/zinc/28/86/99/222288699.db2.gz VSVGEKWRQMQYCN-UHFFFAOYSA-N -1 0 366.402 3.995 40 5 FHBBRM C[N+](C)([O-])CC/C=C1/c2ccccc2COc2ccc(CC(=O)[O-])cc21 ZINC000000580890 210249708 /nfs/dbraw/zinc/24/97/08/210249708.db2.gz TXKZPVWYFNGMCP-LSCVHKIXSA-N -1 0 353.418 3.602 40 5 world FHBBRM O=C([O-])Cc1ccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000020457255 211280743 /nfs/dbraw/zinc/28/07/43/211280743.db2.gz WRNXSDOMBIUWMF-UHFFFAOYSA-N -1 0 366.329 3.734 40 5 FHBBRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000020140964 211270457 /nfs/dbraw/zinc/27/04/57/211270457.db2.gz GUYAVNMEFNEWML-UHFFFAOYSA-N -1 0 364.741 3.516 40 5 FHBBRM CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)cc1[N+](=O)[O-] ZINC000020142442 211269740 /nfs/dbraw/zinc/26/97/40/211269740.db2.gz MCWISQDJCFFLGE-UHFFFAOYSA-N -1 0 364.741 3.597 40 5 FHBBRM CCOc1ccc(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)cc1[N+](=O)[O-] ZINC000020142450 211269394 /nfs/dbraw/zinc/26/93/94/211269394.db2.gz ORZWZBZQOOFSRP-UHFFFAOYSA-N -1 0 364.741 3.597 40 5 FHBBRM Cc1c(C(=O)[O-])c(-c2ccc([N+](=O)[O-])cc2)c(C=O)n1-c1ccccc1 ZINC000001753210 210369559 /nfs/dbraw/zinc/36/95/59/210369559.db2.gz UMEFZJZLFDGLGM-UHFFFAOYSA-N -1 0 350.330 3.872 40 5 FHBBRM O=c1nc(-c2ccc([O-])c([N+](=O)[O-])c2)[nH]c2sc3c(c21)CCCCC3 ZINC000408987697 263514616 /nfs/dbraw/zinc/51/46/16/263514616.db2.gz GJLCWAWFPMKQIU-UHFFFAOYSA-N -1 0 357.391 3.947 40 5 FHBBRM O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000409376089 263553955 /nfs/dbraw/zinc/55/39/55/263553955.db2.gz UFBKVOMJGFSLHO-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])c1ccc(Cl)c(NC(=O)c2coc3ccc([N+](=O)[O-])cc23)c1 ZINC000197711302 571291911 /nfs/dbraw/zinc/29/19/11/571291911.db2.gz SJICEPAAXOWMHV-UHFFFAOYSA-N -1 0 360.709 3.945 40 5 FHBBRM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cnc3ccccc3c2)ccc1Cl ZINC000072414275 211687415 /nfs/dbraw/zinc/68/74/15/211687415.db2.gz GDPHTJWMSVHFFB-UHFFFAOYSA-N -1 0 363.782 3.597 40 5 FHBBRM CCOc1ccc(Nc2nc([N-]c3ccccn3)nc(C)c2[N+](=O)[O-])cc1 ZINC000005393490 570651243 /nfs/dbraw/zinc/65/12/43/570651243.db2.gz WNOARZQOHKQPFQ-UHFFFAOYSA-N -1 0 366.381 3.974 40 5 FHBBRM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc2c3c(cccc31)CC2 ZINC000028782744 571034112 /nfs/dbraw/zinc/03/41/12/571034112.db2.gz GOLSOKNHHYOPPR-UHFFFAOYSA-N -1 0 354.387 3.647 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Cl ZINC000020141044 571328071 /nfs/dbraw/zinc/32/80/71/571328071.db2.gz CUMPZLDAYFQPKD-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl ZINC000020140874 211270702 /nfs/dbraw/zinc/27/07/02/211270702.db2.gz LMRDQZRFYYXHMM-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM CCOC(=O)C(C(=O)OCC)=C([O-])c1cccc2ccc3ccccc3c21 ZINC000001702392 210365767 /nfs/dbraw/zinc/36/57/67/210365767.db2.gz VSJMSXYAXBGOEE-UHFFFAOYSA-N -1 0 364.397 3.918 40 5 FHBBRM O=[N+]([O-])C(=C(Cl)C(Cl)Cl)c1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000100526065 222246038 /nfs/dbraw/zinc/24/60/38/222246038.db2.gz GNYQAQGKSWHZNB-CSKARUKUSA-N -1 0 351.533 3.764 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2coc3ccc([N+](=O)[O-])cc23)ccc1Cl ZINC000408965543 263511158 /nfs/dbraw/zinc/51/11/58/263511158.db2.gz INTTVZFUMIPEHO-UHFFFAOYSA-N -1 0 360.709 3.945 40 5 FHBBRM Cc1ccc(CN2C(=O)S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000106703670 570893545 /nfs/dbraw/zinc/89/35/45/570893545.db2.gz IQRBZRXLRJICSN-SXGWCWSVSA-N -1 0 370.386 3.845 40 5 FHBBRM Cc1cc(C(=O)[O-])ccc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013390914 211031513 /nfs/dbraw/zinc/03/15/13/211031513.db2.gz BESWYMXRSHRWJS-XVNBXDOJSA-N -1 0 360.753 3.907 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000001453681 210354963 /nfs/dbraw/zinc/35/49/63/210354963.db2.gz QLBYNEPSRUQNCW-UHFFFAOYSA-N -1 0 352.302 3.805 40 5 FHBBRM COc1ccc([C@@H](C[N+](=O)[O-])Sc2ccccc2C(=O)[O-])c(OC)c1 ZINC000001448644 210354583 /nfs/dbraw/zinc/35/45/83/210354583.db2.gz ZTFXOAMKODSNMX-MRXNPFEDSA-N -1 0 363.391 3.512 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1Cl ZINC000020141080 571328063 /nfs/dbraw/zinc/32/80/63/571328063.db2.gz PNUGHZDNLZRJPJ-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1 ZINC000020142766 571328082 /nfs/dbraw/zinc/32/80/82/571328082.db2.gz KOLSRPYIXAOZQL-UHFFFAOYSA-N -1 0 369.377 3.536 40 5 FHBBRM CC(=O)Oc1c2ccccc2c(OC(C)=O)c2cc(/C=C/C(=O)[O-])ccc21 ZINC000001673649 210366021 /nfs/dbraw/zinc/36/60/21/210366021.db2.gz XVVWBVAKLLGCTC-CSKARUKUSA-N -1 0 364.353 3.941 40 5 FHBBRM Cc1cccc(CN2C(=O)S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C2=O)c1 ZINC000106708805 263449948 /nfs/dbraw/zinc/44/99/48/263449948.db2.gz LQWIKVBRNAMDPK-SXGWCWSVSA-N -1 0 370.386 3.845 40 5 FHBBRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1 ZINC000223262512 571067455 /nfs/dbraw/zinc/06/74/55/571067455.db2.gz DGDGXIMVQVKZGC-UHFFFAOYSA-N -1 0 350.396 3.528 40 5 FHBBRM CC(C)Sc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1 ZINC000008792908 571320882 /nfs/dbraw/zinc/32/08/82/571320882.db2.gz QMVMDZKPYPCQQD-UHFFFAOYSA-N -1 0 358.832 3.853 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(Cl)cc1Cl ZINC000020140829 211271130 /nfs/dbraw/zinc/27/11/30/211271130.db2.gz SATGJUBYFGVMNQ-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000013439081 211033746 /nfs/dbraw/zinc/03/37/46/211033746.db2.gz RAQCQEHLZTXESK-XBXARRHUSA-N -1 0 360.753 3.527 40 5 FHBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c3c(cccc31)CC2 ZINC000005579344 570676427 /nfs/dbraw/zinc/67/64/27/570676427.db2.gz GRIFWWBITDYWJH-UHFFFAOYSA-N -1 0 368.414 3.956 40 5 FHBBRM COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408819697 570689916 /nfs/dbraw/zinc/68/99/16/570689916.db2.gz RGPOVAJVDSXBNI-ZROIWOOFSA-N -1 0 372.358 3.550 40 5 FHBBRM CCCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)c2ccccc21 ZINC000409112870 570726027 /nfs/dbraw/zinc/72/60/27/570726027.db2.gz CKQJOTKUWSBGBS-ZROIWOOFSA-N -1 0 354.362 3.606 40 5 FHBBRM O=C([O-])c1c(C(=O)Nc2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-] ZINC000011566405 571321937 /nfs/dbraw/zinc/32/19/37/571321937.db2.gz HCOXIWQTKSKADH-UHFFFAOYSA-N -1 0 354.240 3.564 40 5 FHBBRM CCSc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000020492437 211284234 /nfs/dbraw/zinc/28/42/34/211284234.db2.gz BRNJEYXNVIKEJT-UHFFFAOYSA-N -1 0 352.437 3.816 40 5 FHBBRM Cc1c(Cl)c([N+](=O)[O-])nn1C12C[C@@H]3C[C@@H](CC(CC(=O)[O-])(C3)C1)C2 ZINC000004294590 210522304 /nfs/dbraw/zinc/52/23/04/210522304.db2.gz FFOUCKPQFNFKTL-IUOZQUQDSA-N -1 0 353.806 3.523 40 5 FHBBRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C ZINC000408700399 570572432 /nfs/dbraw/zinc/57/24/32/570572432.db2.gz FLZGWAVUZWZFED-UHFFFAOYSA-N -1 0 364.423 3.836 40 5 FHBBRM O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1 ZINC000106682056 570893077 /nfs/dbraw/zinc/89/30/77/570893077.db2.gz GRZNWVMFBNRWST-DHDCSXOGSA-N -1 0 356.359 3.537 40 5 FHBBRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000016099621 220178632 /nfs/dbraw/zinc/17/86/32/220178632.db2.gz RCPMYCFWBSGHPX-UHFFFAOYSA-N -1 0 350.396 3.528 40 5 FHBBRM CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc([O-])c([N+](=O)[O-])c3)N21 ZINC000222654464 571145580 /nfs/dbraw/zinc/14/55/80/571145580.db2.gz MSEYXXXYTHZZNN-AFAVFJNCSA-N -1 0 370.434 3.675 40 5 FHBBRM O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)cc1Cl ZINC000059502712 571357438 /nfs/dbraw/zinc/35/74/38/571357438.db2.gz KHLPHPZBLRFWFS-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM CCOc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2Cl)cc1[N+](=O)[O-] ZINC000013168162 220060935 /nfs/dbraw/zinc/06/09/35/220060935.db2.gz SJZRETRFOXHYLU-UHFFFAOYSA-N -1 0 364.741 3.597 40 5 FHBBRM O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000409106920 570726460 /nfs/dbraw/zinc/72/64/60/570726460.db2.gz PZMWYOXBFRBQTB-WZUFQYTHSA-N -1 0 350.252 3.812 40 5 FHBBRM O=C1S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C(=O)N1CC1CCCCC1 ZINC000409148728 570732498 /nfs/dbraw/zinc/73/24/98/570732498.db2.gz QXICDCZOZWFGAD-OQLLNIDSSA-N -1 0 362.407 3.917 40 5 FHBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(Cl)c3)o2)[nH]1 ZINC000409388162 570756660 /nfs/dbraw/zinc/75/66/60/570756660.db2.gz KPZZEMTXTIIJGC-GQCTYLIASA-N -1 0 359.725 3.880 40 5 FHBBRM CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc([O-])c([N+](=O)[O-])c3)N21 ZINC000222654588 571145677 /nfs/dbraw/zinc/14/56/77/571145677.db2.gz MSEYXXXYTHZZNN-JCURWCKSSA-N -1 0 370.434 3.675 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1O ZINC000020140515 571328054 /nfs/dbraw/zinc/32/80/54/571328054.db2.gz VGQQNUBYDJVJIY-UHFFFAOYSA-N -1 0 368.301 3.511 40 5 FHBBRM Cc1c(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cccc1C(=O)[O-] ZINC000020145090 220316167 /nfs/dbraw/zinc/31/61/67/220316167.db2.gz WLMMKVROFBTQJZ-SOFGYWHQSA-N -1 0 360.753 3.907 40 5 FHBBRM Cc1cc2c(=O)cc(-c3ccc(C)c([N+](=O)[O-])c3)oc2c(C(=O)[O-])c1C ZINC000001618460 571160904 /nfs/dbraw/zinc/16/09/04/571160904.db2.gz QYGSQZMOUFCIHZ-UHFFFAOYSA-N -1 0 353.330 3.992 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl ZINC000020141131 571328051 /nfs/dbraw/zinc/32/80/51/571328051.db2.gz CPKNTRHYZOHBNC-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000013166967 220061527 /nfs/dbraw/zinc/06/15/27/220061527.db2.gz AXZHIZFYEVGMFW-UHFFFAOYSA-N -1 0 352.302 3.805 40 5 FHBBRM O=C1CS[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)N1c1ccc(Cl)cc1 ZINC000408558422 570567942 /nfs/dbraw/zinc/56/79/42/570567942.db2.gz UOGRCWCYKFPKLV-HNNXBMFYSA-N -1 0 350.783 3.732 40 5 FHBBRM O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1CCc1ccccc1 ZINC000409008447 570579699 /nfs/dbraw/zinc/57/96/99/570579699.db2.gz YRINOCWHSYJTCU-WJDWOHSUSA-N -1 0 370.386 3.579 40 5 FHBBRM CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc([O-])c([N+](=O)[O-])c3)N21 ZINC000260772200 571122430 /nfs/dbraw/zinc/12/24/30/571122430.db2.gz MSEYXXXYTHZZNN-DQYPLSBCSA-N -1 0 370.434 3.675 40 5 FHBBRM Cc1ccc(Cl)cc1-c1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])o1 ZINC000033431194 571305541 /nfs/dbraw/zinc/30/55/41/571305541.db2.gz MASGBBGPGRLFFD-GQCTYLIASA-N -1 0 373.752 3.776 40 5 FHBBRM CCOC(=O)C(C(=O)OCC)=C([O-])c1cccc2c3ccccc3ccc12 ZINC000001702445 219416141 /nfs/dbraw/zinc/41/61/41/219416141.db2.gz WGQRSQSAKRHNRW-UHFFFAOYSA-N -1 0 364.397 3.918 40 5 FHBBRM COc1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c([N+](=O)[O-])c1 ZINC000022259159 220381354 /nfs/dbraw/zinc/38/13/54/220381354.db2.gz YPVDUBATQMSZTC-UHFFFAOYSA-N -1 0 350.396 3.528 40 5 FHBBRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C ZINC000408554085 570552891 /nfs/dbraw/zinc/55/28/91/570552891.db2.gz BMNUBVVEMAHLKM-UHFFFAOYSA-N -1 0 370.814 3.756 40 5 FHBBRM Nc1nc(-c2cc([O-])ccc2[N+](=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-] ZINC000005001317 570574064 /nfs/dbraw/zinc/57/40/64/570574064.db2.gz ADZLYWUJKMMMLN-UHFFFAOYSA-N -1 0 352.306 3.520 40 5 FHBBRM CCOc1cc(C(=O)[O-])cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000007603959 571283752 /nfs/dbraw/zinc/28/37/52/571283752.db2.gz RIZPGPHQIPMXQI-UHFFFAOYSA-N -1 0 351.742 3.924 40 5 FHBBRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000020141004 571328035 /nfs/dbraw/zinc/32/80/35/571328035.db2.gz DYHQULKXGLVQQQ-UHFFFAOYSA-N -1 0 364.741 3.516 40 5 FHBBRM O=C(C=C([O-])c1ccc(Cl)cc1)CCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000104274450 222353896 /nfs/dbraw/zinc/35/38/96/222353896.db2.gz SDNOPNBBSMXQTC-UHFFFAOYSA-N -1 0 374.780 3.809 40 5 FHBBRM O=[N+]([O-])c1cccc(C([O-])=CC(O)(C(F)(F)Cl)C(F)(F)Cl)c1 ZINC000001615029 571160890 /nfs/dbraw/zinc/16/08/90/571160890.db2.gz BFDGHRUVZCDTSG-UHFFFAOYSA-N -1 0 364.078 3.562 40 5 FHBBRM CC(C)c1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000036550892 571256803 /nfs/dbraw/zinc/25/68/03/571256803.db2.gz NBKLCLAIPKUMTF-UHFFFAOYSA-N -1 0 359.407 3.551 40 5 FHBBRM O=C([O-])c1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000013094963 220057547 /nfs/dbraw/zinc/05/75/47/220057547.db2.gz JJIWMUKWDXDMGP-UHFFFAOYSA-N -1 0 352.302 3.805 40 5 FHBBRM COc1cc([N+](=O)[O-])c([N-]c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000104240280 222353774 /nfs/dbraw/zinc/35/37/74/222353774.db2.gz NOQDSJWFQDONIX-UHFFFAOYSA-N -1 0 368.689 3.817 40 5 FHBBRM COc1ccccc1Nc1nc(=NNc2ccccc2)[n-]c(C)c1[N+](=O)[O-] ZINC000005394132 570651231 /nfs/dbraw/zinc/65/12/31/570651231.db2.gz OWEZTEJSGUTBAP-UHFFFAOYSA-N -1 0 366.381 3.884 40 5 FHBBRM CC(C)Oc1ccc2ccccc2c1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000409323175 570749996 /nfs/dbraw/zinc/74/99/96/570749996.db2.gz OLJKLJFCJIUJMU-HJWRWDBZSA-N -1 0 367.361 3.907 40 5 FHBBRM O=[N+]([O-])c1cc(C([O-])=CC(O)(C(F)(F)F)C(F)(F)F)ccc1Cl ZINC000001623545 571161088 /nfs/dbraw/zinc/16/10/88/571161088.db2.gz IMEGKGCTJXHJFZ-UHFFFAOYSA-N -1 0 365.613 3.677 40 5 FHBBRM O=C([O-])c1cccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000020140482 571328074 /nfs/dbraw/zinc/32/80/74/571328074.db2.gz ZMUFMHCJUCGHCO-UHFFFAOYSA-N -1 0 352.302 3.805 40 5 FHBBRM O=c1[nH]c(C=Cc2ccc(-c3ccc(F)cc3F)o2)nc([O-])c1[N+](=O)[O-] ZINC000408598876 570569152 /nfs/dbraw/zinc/56/91/52/570569152.db2.gz CAOYYIQQHCKLEH-ZZXKWVIFSA-N -1 0 361.260 3.505 40 5 FHBBRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C ZINC000223257879 571063840 /nfs/dbraw/zinc/06/38/40/571063840.db2.gz SRGNKVHBYCDOJW-UHFFFAOYSA-N -1 0 370.814 3.756 40 5 FHBBRM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(OC2CCCC2)cc1 ZINC000013670148 571110475 /nfs/dbraw/zinc/11/04/75/571110475.db2.gz OPJKQAJRYKDBGB-UHFFFAOYSA-N -1 0 362.407 3.717 40 5 FHBBRM O=C([O-])c1ccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1O ZINC000020140445 571328045 /nfs/dbraw/zinc/32/80/45/571328045.db2.gz WBXCAQIKAJGXNP-UHFFFAOYSA-N -1 0 368.301 3.511 40 5 FHBBRM O=C([O-])c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl ZINC000020141123 571328073 /nfs/dbraw/zinc/32/80/73/571328073.db2.gz AUSRECJXIBIJBZ-UHFFFAOYSA-N -1 0 355.133 3.852 40 5 FHBBRM