smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000013497035 558793614 /nfs/dbraw/zinc/79/36/14/558793614.db2.gz GABHEEZRVXPIJO-ZSOIEALJSA-N -1 0 406.803 4.203 50 5 HIBARM CC(C)(C)c1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004686822 558895582 /nfs/dbraw/zinc/89/55/82/558895582.db2.gz MBVPRKSGSGZZGP-KRWDZBQOSA-N -1 0 404.850 4.492 50 5 HIBARM CC1(C)Cc2oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C(=O)C1 ZINC000005030733 559230715 /nfs/dbraw/zinc/23/07/15/559230715.db2.gz KNMVYRJVXLHLER-UHFFFAOYSA-N -1 0 414.439 4.297 50 5 HIBARM CCCOc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003427935 568900994 /nfs/dbraw/zinc/90/09/94/568900994.db2.gz CXPCGZPKSHGNOK-UHFFFAOYSA-N -1 0 404.366 4.203 50 5 HIBARM Cc1cccc(C(=O)N[C@H](CC(=O)[O-])c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-] ZINC000003856159 568927540 /nfs/dbraw/zinc/92/75/40/568927540.db2.gz KSPNMOPONVIHLY-LJQANCHMSA-N -1 0 412.442 4.170 50 5 HIBARM COc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1[N+](=O)[O-] ZINC000005127019 568963492 /nfs/dbraw/zinc/96/34/92/568963492.db2.gz OMFFSQWFFTZAMS-UHFFFAOYSA-N -1 0 400.412 4.197 50 5 HIBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(-c2nc3cccnc3s2)cc1 ZINC000009403960 571255120 /nfs/dbraw/zinc/25/51/20/571255120.db2.gz KYYUCMQAZFCGJB-UHFFFAOYSA-N -1 0 412.452 4.067 50 5 HIBARM CC(C)(C)c1cc(Cl)c([O-])c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000004525672 558653195 /nfs/dbraw/zinc/65/31/95/558653195.db2.gz YRHHYKHVMIIBCN-UHFFFAOYSA-N -1 0 407.879 4.378 50 5 HIBARM CC(C)(C)c1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004653243 558869524 /nfs/dbraw/zinc/86/95/24/558869524.db2.gz QUYRNZIEBHZIML-MRXNPFEDSA-N -1 0 404.850 4.492 50 5 HIBARM O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)[n+]([O-])c1[N-]c1ccc(Cl)c(Cl)c1 ZINC000004923239 559207410 /nfs/dbraw/zinc/20/74/10/559207410.db2.gz CZHBSPDLYUZYQK-UHFFFAOYSA-N -1 0 400.609 4.118 50 5 HIBARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1ccc(Br)cc1 ZINC000100848913 560759762 /nfs/dbraw/zinc/75/97/62/560759762.db2.gz GWFLEMYOXYJMJN-MRXNPFEDSA-N -1 0 402.248 4.057 50 5 HIBARM O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)c1cccc([N+](=O)[O-])c1 ZINC000002859062 568813356 /nfs/dbraw/zinc/81/33/56/568813356.db2.gz LVWJOCFSQBHVFE-UHFFFAOYSA-N -1 0 417.373 4.336 50 5 HIBARM Cc1nn(-c2ccc(C)cc2)c(C)c1[N-]S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C ZINC000012544884 568850007 /nfs/dbraw/zinc/85/00/07/568850007.db2.gz QUDNCHWACAZPRC-UHFFFAOYSA-N -1 0 414.487 4.123 50 5 HIBARM O=C([O-])C[C@@H](NC(=O)CC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000003629199 568920655 /nfs/dbraw/zinc/92/06/55/568920655.db2.gz HDSRDYQZKKOZAQ-JOCHJYFZSA-N -1 0 418.449 4.449 50 5 HIBARM Cc1cccc(N2C(=O)c3ccccc3/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C2=O)c1 ZINC000035715778 569053093 /nfs/dbraw/zinc/05/30/93/569053093.db2.gz RKEMJQIVLMJVLB-UNOMPAQXSA-N -1 0 400.390 4.336 50 5 HIBARM CC(C)(C)c1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004689755 558899553 /nfs/dbraw/zinc/89/95/53/558899553.db2.gz SVDXCIBHYOFAEV-KRWDZBQOSA-N -1 0 404.850 4.492 50 5 HIBARM CC(C)(C)c1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004689754 558899618 /nfs/dbraw/zinc/89/96/18/558899618.db2.gz SVDXCIBHYOFAEV-QGZVFWFLSA-N -1 0 404.850 4.492 50 5 HIBARM COc1ccc(S(=O)(=O)[N-]c2ccccc2SCC(F)(F)F)c([N+](=O)[O-])c1 ZINC000022475043 568768502 /nfs/dbraw/zinc/76/85/02/568768502.db2.gz GROKTMUPBLYZOB-UHFFFAOYSA-N -1 0 422.406 4.059 50 5 HIBARM COc1cccc2cc(-c3nnc([N-]c4cc([N+](=O)[O-])ccc4F)s3)c(=O)oc21 ZINC000002956032 568829669 /nfs/dbraw/zinc/82/96/69/568829669.db2.gz NXAKEOGWTXKKNN-UHFFFAOYSA-N -1 0 414.374 4.111 50 5 HIBARM Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)s2)c1[N+](=O)[O-] ZINC000015823000 569011019 /nfs/dbraw/zinc/01/10/19/569011019.db2.gz IUIDHILIXCHBGQ-VQHVLOKHSA-N -1 0 405.457 4.232 50 5 HIBARM O=C([O-])C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001894614 569057076 /nfs/dbraw/zinc/05/70/76/569057076.db2.gz DDNYJANJKVTNPR-HXUWFJFHSA-N -1 0 404.422 4.059 50 5 HIBARM CCc1ccc(-c2nn3c(-c4ccccc4C(=O)[O-])nc4ccccc4c3nc2=O)cc1 ZINC000065501983 569232777 /nfs/dbraw/zinc/23/27/77/569232777.db2.gz JLFMGIODQWPRKU-UHFFFAOYSA-N -1 0 422.444 4.232 50 5 HIBARM O=C([O-])C[C@@H](NC(=O)c1sc2ccccc2c1Cl)c1cccc([N+](=O)[O-])c1 ZINC000004653705 558869198 /nfs/dbraw/zinc/86/91/98/558869198.db2.gz WBZZLPSIKRXNBE-CYBMUJFWSA-N -1 0 404.831 4.409 50 5 HIBARM COc1ccc2cc(-c3c4cn[nH]c4nc4c5ccc(O)cc5oc43)c(=O)n(C)c2c1 ZINC000217762291 568910983 /nfs/dbraw/zinc/91/09/83/568910983.db2.gz AOYSZBUCTWODCN-UHFFFAOYSA-N -1 0 412.405 4.090 50 5 HIBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc2sc(=O)oc2c2ccccc12 ZINC000004149967 568946305 /nfs/dbraw/zinc/94/63/05/568946305.db2.gz CDQCTDKSRHVWHG-UHFFFAOYSA-N -1 0 416.436 4.025 50 5 HIBARM Cc1ccccc1N1C(=O)c2ccccc2/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000038391568 568993359 /nfs/dbraw/zinc/99/33/59/568993359.db2.gz NQGPENHJJCJLBL-PDGQHHTCSA-N -1 0 400.390 4.336 50 5 HIBARM O=C1S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)N1c1ccccc1 ZINC000015945134 569023786 /nfs/dbraw/zinc/02/37/86/569023786.db2.gz ABSVLZWVTGPKKQ-NTUHNPAUSA-N -1 0 421.228 4.304 50 5 HIBARM O=C(NC([N-]c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000002275089 569327712 /nfs/dbraw/zinc/32/77/12/569327712.db2.gz VDDARNRSHDPBEF-UHFFFAOYSA-N -1 0 407.270 4.258 50 5 HIBARM COc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC ZINC000006601748 845212912 /nfs/dbraw/zinc/21/29/12/845212912.db2.gz ZEOWYQPLXFDMNL-KPKJPENVSA-N -1 0 400.412 4.237 50 5 HIBARM O=C(c1ccc([N+](=O)[O-])cc1[O-])N1CCC(c2nc3cc(Cl)ccc3o2)CC1 ZINC000096012327 568684882 /nfs/dbraw/zinc/68/48/82/568684882.db2.gz MKVCQZMZXWVPCR-UHFFFAOYSA-N -1 0 401.806 4.115 50 5 HIBARM Cc1ccc(S(=O)(=O)C=C([O-])c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000002859491 568813303 /nfs/dbraw/zinc/81/33/03/568813303.db2.gz IDHJMZGBDUTLFV-UHFFFAOYSA-N -1 0 411.435 4.352 50 5 HIBARM C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc([N+](=O)[O-])c([O-])c1)OCCO3 ZINC000035268981 569015747 /nfs/dbraw/zinc/01/57/47/569015747.db2.gz IMWVBWVNIGNCRK-CQSZACIVSA-N -1 0 424.453 4.100 50 5 HIBARM O=C1S/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)N1c1ccccc1 ZINC000009262858 569392116 /nfs/dbraw/zinc/39/21/16/569392116.db2.gz FJUPIVQXNZZWPV-MDWZMJQESA-N -1 0 421.228 4.304 50 5 HIBARM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1 ZINC000009633012 571274849 /nfs/dbraw/zinc/27/48/49/571274849.db2.gz SOVLDNAIXYXKQH-UHFFFAOYSA-N -1 0 417.418 4.287 50 5 HIBARM Cc1ccn2cc(-c3cccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1 ZINC000004426979 558531528 /nfs/dbraw/zinc/53/15/28/558531528.db2.gz RXRQZXFOBHBMAI-UHFFFAOYSA-N -1 0 408.439 4.019 50 5 HIBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2cn3ccccc3n2)cc1 ZINC000004493731 558610047 /nfs/dbraw/zinc/61/00/47/558610047.db2.gz YXHUQBIXSXMCHD-UHFFFAOYSA-N -1 0 408.439 4.019 50 5 HIBARM COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1[N+](=O)[O-] ZINC000001209798 568823707 /nfs/dbraw/zinc/82/37/07/568823707.db2.gz PIJIGAKMYYDJFC-UHFFFAOYSA-N -1 0 405.366 4.370 50 5 HIBARM O=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1Cl ZINC000037342265 569261356 /nfs/dbraw/zinc/26/13/56/569261356.db2.gz PUVOIVJZMNIAHM-GIDUJCDVSA-N -1 0 408.794 4.329 50 5 HIBARM Cc1oc2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2c1C(=O)c1ccc(Br)cc1 ZINC000002268720 569325209 /nfs/dbraw/zinc/32/52/09/569325209.db2.gz BLKKMZKDHSIEHD-UHFFFAOYSA-N -1 0 421.159 4.257 50 5 HIBARM Cc1cccc(N2C(=O)c3ccccc3/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C2=O)c1 ZINC000033474326 132227801 /nfs/dbraw/zinc/22/78/01/132227801.db2.gz RKEMJQIVLMJVLB-XDHOZWIPSA-N -1 0 400.390 4.336 50 5 HIBARM CCOC(=O)c1c([N-]C(=O)c2noc(C(C)C)c2[N+](=O)[O-])sc2c1CCCC2 ZINC000004937673 559211089 /nfs/dbraw/zinc/21/10/89/559211089.db2.gz ZPXVVEVHSGROKQ-UHFFFAOYSA-N -1 0 407.448 4.076 50 5 HIBARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1cccc(Br)c1 ZINC000100848916 560759999 /nfs/dbraw/zinc/75/99/99/560759999.db2.gz MGUWWVYEIYQEPV-INIZCTEOSA-N -1 0 402.248 4.057 50 5 HIBARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000102670062 560819570 /nfs/dbraw/zinc/81/95/70/560819570.db2.gz OGIFDMFFZYYRRY-GOSISDBHSA-N -1 0 418.409 4.406 50 5 HIBARM O=C([O-])[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006590253 569068287 /nfs/dbraw/zinc/06/82/87/569068287.db2.gz XKVINLUACDORCM-NHCUHLMSSA-N -1 0 402.406 4.160 50 5 HIBARM Cc1oc2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2c1C(=O)OC(C)C ZINC000008661042 571099438 /nfs/dbraw/zinc/09/94/38/571099438.db2.gz VURWQJKABYVCFU-UHFFFAOYSA-N -1 0 418.427 4.015 50 5 HIBARM CC(C)N(c1ccccc1)c1ncnc(N[C@@H](Cc2ccccc2)C(=O)[O-])c1[N+](=O)[O-] ZINC000004054709 568880966 /nfs/dbraw/zinc/88/09/66/568880966.db2.gz NILORWMUQFWAHB-SFHVURJKSA-N -1 0 421.457 4.039 50 5 HIBARM CCCCNc1c([N+](=O)[O-])cc(C([O-])(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000004186875 568949996 /nfs/dbraw/zinc/94/99/96/568949996.db2.gz MBGXPCFXUOMGHV-UHFFFAOYSA-N -1 0 405.251 4.027 50 5 HIBARM CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N3)C1 ZINC000036137273 569097221 /nfs/dbraw/zinc/09/72/21/569097221.db2.gz UPGFGKZARSQHQL-GTNSWQLSSA-N -1 0 401.488 4.367 50 5 HIBARM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]c1ncccc1OCc1ccccc1 ZINC000006057240 571308201 /nfs/dbraw/zinc/30/82/01/571308201.db2.gz NUGLWKXNZZQDHF-UHFFFAOYSA-N -1 0 419.846 4.023 50 5 HIBARM O=c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccccc3)c(C(F)(F)F)[n-]n21 ZINC000100232442 559181236 /nfs/dbraw/zinc/18/12/36/559181236.db2.gz YBUNDWJSMCGWSM-UHFFFAOYSA-N -1 0 400.316 4.284 50 5 HIBARM CC(C)n1ncc2c1nc(-c1ccco1)cc2C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000096013653 568685390 /nfs/dbraw/zinc/68/53/90/568685390.db2.gz WUSACUBZMHZKOP-UHFFFAOYSA-N -1 0 407.386 4.138 50 5 HIBARM CC1CC[NH+](CCCn2c(=O)c3sc4ccc([N+](=O)[O-])cc4c3[n-]c2=S)CC1 ZINC000002961763 568830361 /nfs/dbraw/zinc/83/03/61/568830361.db2.gz DLHKKJFAFMGEFA-UHFFFAOYSA-N -1 0 418.544 4.304 50 5 HIBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Cl)cc2C(F)(F)F)c2nonc21 ZINC000004179520 568948298 /nfs/dbraw/zinc/94/82/98/568948298.db2.gz AADQTLXHFPZGOW-UHFFFAOYSA-N -1 0 403.660 4.455 50 5 HIBARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)cc3oc1c2-c1ccc(C(=O)[O-])cc1 ZINC000085879757 569009847 /nfs/dbraw/zinc/00/98/47/569009847.db2.gz UALNKVFYMZBSPF-UHFFFAOYSA-N -1 0 403.394 4.276 50 5 HIBARM O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000008520001 571067297 /nfs/dbraw/zinc/06/72/97/571067297.db2.gz PQNWPQHOQUXKNB-XYOKQWHBSA-N -1 0 404.378 4.447 50 5 HIBARM O=C(NCc1n[n-]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000009368559 571252448 /nfs/dbraw/zinc/25/24/48/571252448.db2.gz SBFPUPXYTZHVON-UHFFFAOYSA-N -1 0 424.269 4.075 50 5 HIBARM CCOc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc([N+](=O)[O-])cc3)n2)c1O ZINC000044859672 521313517 /nfs/dbraw/zinc/31/35/17/521313517.db2.gz HXWAEJWQUVLIJI-UHFFFAOYSA-N -1 0 420.381 4.003 50 5 HIBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013937871 558984799 /nfs/dbraw/zinc/98/47/99/558984799.db2.gz NRTYIBWQCNMAOJ-UHFFFAOYSA-N -1 0 414.283 4.433 50 5 HIBARM COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000033293731 559048689 /nfs/dbraw/zinc/04/86/89/559048689.db2.gz UPVSSGFVFPRGOP-OVCLIPMQSA-N -1 0 420.830 4.199 50 5 HIBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl ZINC000006623312 569075043 /nfs/dbraw/zinc/07/50/43/569075043.db2.gz DSKVJPWXFBYSBK-UHFFFAOYSA-N -1 0 405.259 4.328 50 5 HIBARM O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000009090696 571220607 /nfs/dbraw/zinc/22/06/07/571220607.db2.gz NMSBQJZNJQOUGO-UHFFFAOYSA-N -1 0 418.456 4.101 50 5 HIBARM Cc1cc(C)c(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)c(C)c1 ZINC000009446070 571259427 /nfs/dbraw/zinc/25/94/27/571259427.db2.gz AQKUVBWJANBKGS-UHFFFAOYSA-N -1 0 413.415 4.199 50 5 HIBARM Cc1nc(C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)s2)[nH]c(=O)c1CCC(=O)[O-] ZINC000470246050 884579052 /nfs/dbraw/zinc/57/90/52/884579052.db2.gz FLWATQUTRHVHBC-TWGQIWQCSA-N -1 0 411.439 4.315 50 5 HIBARM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c([N+](=O)[O-])c1 ZINC000097073415 559035210 /nfs/dbraw/zinc/03/52/10/559035210.db2.gz JUXFIZZUEWYAFO-UHFFFAOYSA-N -1 0 410.757 4.076 50 5 HIBARM Cc1ccc2[nH]c(-c3cccc([N-]S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c3)nc2c1 ZINC000004755945 559048848 /nfs/dbraw/zinc/04/88/48/559048848.db2.gz REFSQRDTZUPBNA-UHFFFAOYSA-N -1 0 408.439 4.247 50 5 HIBARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccc(Br)cc1 ZINC000100848911 560759780 /nfs/dbraw/zinc/75/97/80/560759780.db2.gz GWFLEMYOXYJMJN-INIZCTEOSA-N -1 0 402.248 4.057 50 5 HIBARM O=C([O-])C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000003629196 568920692 /nfs/dbraw/zinc/92/06/92/568920692.db2.gz HDSRDYQZKKOZAQ-QFIPXVFZSA-N -1 0 418.449 4.449 50 5 HIBARM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1 ZINC000012885559 569019502 /nfs/dbraw/zinc/01/95/02/569019502.db2.gz IJWHLPGOFYILCO-UHFFFAOYSA-N -1 0 405.657 4.120 50 5 HIBARM Cc1c(C(=O)Nc2ccccc2[N-]S(=O)(=O)c2cccs2)cccc1[N+](=O)[O-] ZINC000036831582 569229753 /nfs/dbraw/zinc/22/97/53/569229753.db2.gz SFPHVJAWVRAEBS-UHFFFAOYSA-N -1 0 417.468 4.018 50 5 HIBARM O=C([O-])c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1 ZINC000004427803 558531577 /nfs/dbraw/zinc/53/15/77/558531577.db2.gz ZOMJAFZISWWVMJ-VGOFMYFVSA-N -1 0 413.389 4.163 50 5 HIBARM CC(C)(C)c1ccc([C@@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004686018 558895400 /nfs/dbraw/zinc/89/54/00/558895400.db2.gz PRBIZAYDVSXFBD-QGZVFWFLSA-N -1 0 404.850 4.492 50 5 HIBARM O=[N+]([O-])c1cc2oc3ccc(O)c(Br)c3c2c(Br)c1[O-] ZINC000019878390 568436271 /nfs/dbraw/zinc/43/62/71/568436271.db2.gz SOAGSHYMSCIZHJ-UHFFFAOYSA-N -1 0 402.982 4.430 50 5 HIBARM CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21 ZINC000004035981 568879573 /nfs/dbraw/zinc/87/95/73/568879573.db2.gz DNHZIODQEJAPHE-UHFFFAOYSA-N -1 0 408.819 4.306 50 5 HIBARM COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000037209204 569240126 /nfs/dbraw/zinc/24/01/26/569240126.db2.gz JBQCZFLSJFQVNB-NVNXTCNLSA-N -1 0 420.830 4.199 50 5 HIBARM O=C([O-])/C=C/C(=O)Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008648170 571097818 /nfs/dbraw/zinc/09/78/18/571097818.db2.gz XWYXCTQTRAWGGD-BQYQJAHWSA-N -1 0 412.345 4.344 50 5 HIBARM Cc1ccc(N2C(=O)c3ccccc3/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000069967619 571251715 /nfs/dbraw/zinc/25/17/15/571251715.db2.gz LJYLCUIHSUZBCW-XDHOZWIPSA-N -1 0 400.390 4.336 50 5 HIBARM O=[N+]([O-])c1ccc(NCc2ccccn2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000009631611 571274673 /nfs/dbraw/zinc/27/46/73/571274673.db2.gz DINSAXPBBZDSLR-UHFFFAOYSA-N -1 0 418.862 4.056 50 5 HIBARM Cc1noc(C)c1CCC(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)[O-] ZINC000010031507 571294317 /nfs/dbraw/zinc/29/43/17/571294317.db2.gz OGBJOZSKNYOIAR-UHFFFAOYSA-N -1 0 415.427 4.198 50 5 HIBARM CC(C)(C)c1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004653245 558869548 /nfs/dbraw/zinc/86/95/48/558869548.db2.gz QUYRNZIEBHZIML-INIZCTEOSA-N -1 0 404.850 4.492 50 5 HIBARM O=C([O-])C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686108 558895451 /nfs/dbraw/zinc/89/54/51/558895451.db2.gz NJADQPPBRWNSRC-DEMYODCQSA-N -1 0 406.866 4.097 50 5 HIBARM CCOc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020492292 568614887 /nfs/dbraw/zinc/61/48/87/568614887.db2.gz FEDSKGNRVMCOBG-UHFFFAOYSA-N -1 0 404.382 4.297 50 5 HIBARM Cc1c(C(=O)[O-])cccc1N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000001209002 568823560 /nfs/dbraw/zinc/82/35/60/568823560.db2.gz SJANSFJWMQHCAD-UHFFFAOYSA-N -1 0 418.361 4.194 50 5 HIBARM Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)s2)c1[N+](=O)[O-] ZINC000015823007 569011017 /nfs/dbraw/zinc/01/10/17/569011017.db2.gz PQPFWUJOFQLFJN-SOFGYWHQSA-N -1 0 405.457 4.232 50 5 HIBARM O=[N+]([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000012616059 569402121 /nfs/dbraw/zinc/40/21/21/569402121.db2.gz SQWXFONOZATFFT-UHFFFAOYSA-N -1 0 421.438 4.082 50 5 HIBARM O=C([O-])c1ccc(-n2c(/C=C\c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1 ZINC000096845482 852556317 /nfs/dbraw/zinc/55/63/17/852556317.db2.gz ROSLASNGQXLYNJ-KAMYIIQDSA-N -1 0 413.389 4.163 50 5 HIBARM Cc1ccc([N-]c2c([N+](=O)[O-])nn(-c3cccc(C(F)(F)F)c3)[n+]2[O-])c(Cl)c1 ZINC000016285101 525323799 /nfs/dbraw/zinc/32/37/99/525323799.db2.gz OVZUDNPFUURFIG-UHFFFAOYSA-N -1 0 413.743 4.138 50 5 HIBARM CC(C)(C)c1ccc(C(=O)N[C@H](CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004686825 558895593 /nfs/dbraw/zinc/89/55/93/558895593.db2.gz MBVPRKSGSGZZGP-QGZVFWFLSA-N -1 0 404.850 4.492 50 5 HIBARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000102670060 560819562 /nfs/dbraw/zinc/81/95/62/560819562.db2.gz OGIFDMFFZYYRRY-SFHVURJKSA-N -1 0 418.409 4.406 50 5 HIBARM Cc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])c1 ZINC000000910460 568750095 /nfs/dbraw/zinc/75/00/95/568750095.db2.gz NBCOIDSMZZEOPW-UHFFFAOYSA-N -1 0 419.393 4.106 50 5 HIBARM Cc1nc([N+](=O)[O-])c(Sc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1Cc1ccccc1 ZINC000006460022 569053295 /nfs/dbraw/zinc/05/32/95/569053295.db2.gz XKEXZAZXSQWNSI-UHFFFAOYSA-N -1 0 410.415 4.084 50 5 HIBARM COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000036047218 569081499 /nfs/dbraw/zinc/08/14/99/569081499.db2.gz UPVSSGFVFPRGOP-NVNXTCNLSA-N -1 0 420.830 4.199 50 5 HIBARM O=C([O-])C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686107 558895441 /nfs/dbraw/zinc/89/54/41/558895441.db2.gz NJADQPPBRWNSRC-SUZAXQQNSA-N -1 0 406.866 4.097 50 5 HIBARM Cc1cccn2cc(-c3cccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c3)nc12 ZINC000004978823 559220319 /nfs/dbraw/zinc/22/03/19/559220319.db2.gz FJGNGGGCKJJNJL-UHFFFAOYSA-N -1 0 408.439 4.019 50 5 HIBARM COc1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001234532 568883080 /nfs/dbraw/zinc/88/30/80/568883080.db2.gz BWJLWRNWROZVQU-UHFFFAOYSA-N -1 0 400.412 4.197 50 5 HIBARM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000009095714 571220979 /nfs/dbraw/zinc/22/09/79/571220979.db2.gz OEVKUIVMOPKWKA-UHFFFAOYSA-N -1 0 413.817 4.118 50 5 HIBARM COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000013522297 558835998 /nfs/dbraw/zinc/83/59/98/558835998.db2.gz PADTZIJWSMJYJO-AUWJEWJLSA-N -1 0 406.803 4.203 50 5 HIBARM COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(Nc3ccc(Cl)cc3)n2)c1 ZINC000005050702 559237004 /nfs/dbraw/zinc/23/70/04/559237004.db2.gz LTKSDPPIOWPECO-UHFFFAOYSA-N -1 0 416.825 4.125 50 5 HIBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 ZINC000001108556 568768535 /nfs/dbraw/zinc/76/85/35/568768535.db2.gz KCSLSGWAIYXUIT-UHFFFAOYSA-N -1 0 422.422 4.113 50 5 HIBARM O=C(Nc1ccccc1)Nc1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000012740305 568928569 /nfs/dbraw/zinc/92/85/69/568928569.db2.gz FVJGEHNSHUNPPS-UHFFFAOYSA-N -1 0 412.427 4.040 50 5 HIBARM O=C([O-])c1ccccc1C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000013142567 569409761 /nfs/dbraw/zinc/40/97/61/569409761.db2.gz JVMFWXWCZOCSLZ-UHFFFAOYSA-N -1 0 422.353 4.197 50 5 HIBARM O=C([O-])c1ccccc1C(=O)Nc1ccc(Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000019879096 569433063 /nfs/dbraw/zinc/43/30/63/569433063.db2.gz NQGXDEPQWTUFMD-UHFFFAOYSA-N -1 0 422.353 4.197 50 5 HIBARM CC(C)(C)c1ccc([C@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004686019 558895404 /nfs/dbraw/zinc/89/54/04/558895404.db2.gz PRBIZAYDVSXFBD-KRWDZBQOSA-N -1 0 404.850 4.492 50 5 HIBARM O=C([O-])c1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1 ZINC000004805679 559067620 /nfs/dbraw/zinc/06/76/20/559067620.db2.gz SFDYASXFGZGOKV-JLHYYAGUSA-N -1 0 413.389 4.163 50 5 HIBARM O=C([O-])c1cccc(-n2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3c2=O)c1 ZINC000003272923 568870735 /nfs/dbraw/zinc/87/07/35/568870735.db2.gz KDPMAVJMEJXXEK-UHFFFAOYSA-N -1 0 421.796 4.313 50 5 HIBARM O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000018157765 560780434 /nfs/dbraw/zinc/78/04/34/560780434.db2.gz FDAKMSYNEWNOEY-UHFFFAOYSA-N -1 0 414.421 4.083 50 5 HIBARM CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N3)C1 ZINC000036137270 569097109 /nfs/dbraw/zinc/09/71/09/569097109.db2.gz UPGFGKZARSQHQL-DIFFPNOSSA-N -1 0 401.488 4.367 50 5 HIBARM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CCCCC[C@H]1c1noc(-c2ccccc2)n1 ZINC000170593331 569241205 /nfs/dbraw/zinc/24/12/05/569241205.db2.gz HRPOLCIKZXALAC-KRWDZBQOSA-N -1 0 408.414 4.108 50 5 HIBARM O=C([O-])c1ccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1 ZINC000013087018 845905333 /nfs/dbraw/zinc/90/53/33/845905333.db2.gz ROSLASNGQXLYNJ-SDNWHVSQSA-N -1 0 413.389 4.163 50 5 HIBARM O=C([O-])c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1 ZINC000004855592 559192900 /nfs/dbraw/zinc/19/29/00/559192900.db2.gz WZFZJBLMKXXFQH-VAWYXSNFSA-N -1 0 413.389 4.163 50 5 HIBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2Sc2ccc(Cl)cc2)[nH]1 ZINC000005049953 559235527 /nfs/dbraw/zinc/23/55/27/559235527.db2.gz AJETZFQQWDWDNR-BJMVGYQFSA-N -1 0 401.831 4.359 50 5 HIBARM Cc1nc([N-]S(=O)(=O)c2c[nH]c3cc([N+](=O)[O-])ccc32)c(-c2ccccc2)s1 ZINC000170617690 569247723 /nfs/dbraw/zinc/24/77/23/569247723.db2.gz CBTSYMIBDCIYQV-UHFFFAOYSA-N -1 0 414.468 4.309 50 5 HIBARM Cc1cccn2cc(-c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)nc12 ZINC000009494198 571262973 /nfs/dbraw/zinc/26/29/73/571262973.db2.gz GUPSTUQXODSCHY-UHFFFAOYSA-N -1 0 422.466 4.327 50 5 HIBARM CCOc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c1O ZINC000020492254 521311558 /nfs/dbraw/zinc/31/15/58/521311558.db2.gz OFDGMCYPEACGQI-UHFFFAOYSA-N -1 0 420.381 4.003 50 5 HIBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000014257276 558662219 /nfs/dbraw/zinc/66/22/19/558662219.db2.gz RLKYXKSPNGXWJV-UHFFFAOYSA-N -1 0 414.283 4.433 50 5 HIBARM Cc1ccc(-c2nc3ccccc3[nH]2)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004755019 559048858 /nfs/dbraw/zinc/04/88/58/559048858.db2.gz JNERPHWRXQTBON-UHFFFAOYSA-N -1 0 408.439 4.247 50 5 HIBARM O=[N+]([O-])c1ccccc1S(=O)(=O)NCCSCc1ccc(Cl)c(Cl)c1 ZINC000014186183 559154995 /nfs/dbraw/zinc/15/49/95/559154995.db2.gz LXTVPTBALTWFSX-UHFFFAOYSA-N -1 0 421.327 4.113 50 5 HIBARM Cc1csc(Nc2cccc([N-]S(=O)(=O)c3cccc(F)c3[N+](=O)[O-])c2)n1 ZINC000048312134 568437161 /nfs/dbraw/zinc/43/71/61/568437161.db2.gz IKTKKPXRNUTHCY-UHFFFAOYSA-N -1 0 408.436 4.043 50 5 HIBARM CCOc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000020904226 568650546 /nfs/dbraw/zinc/65/05/46/568650546.db2.gz IYTOEGZHABKRHV-UHFFFAOYSA-N -1 0 404.382 4.297 50 5 HIBARM COc1ccc2oc(=O)c(-c3nnc([N-]c4cc([N+](=O)[O-])ccc4F)s3)cc2c1 ZINC000002956059 568829612 /nfs/dbraw/zinc/82/96/12/568829612.db2.gz XUDBNBIFXYTQNF-UHFFFAOYSA-N -1 0 414.374 4.111 50 5 HIBARM Cc1cccc(C(=O)N[C@@H](CC(=O)[O-])c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-] ZINC000003856158 568927424 /nfs/dbraw/zinc/92/74/24/568927424.db2.gz KSPNMOPONVIHLY-IBGZPJMESA-N -1 0 412.442 4.170 50 5 HIBARM Cc1cccn2cc(-c3cccc([N-]S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c3)nc12 ZINC000006143562 569014268 /nfs/dbraw/zinc/01/42/68/569014268.db2.gz KOMGZPVVUOCUQH-UHFFFAOYSA-N -1 0 408.439 4.019 50 5 HIBARM COc1cc(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC ZINC000035684969 848145498 /nfs/dbraw/zinc/14/54/98/848145498.db2.gz ZEOWYQPLXFDMNL-GHXNOFRVSA-N -1 0 400.412 4.237 50 5 HIBARM COc1cc(C=Cc2nc(=O)c3c4c(sc3[nH]2)CCCCC4)cc([N+](=O)[O-])c1[O-] ZINC000036329925 848149284 /nfs/dbraw/zinc/14/92/84/848149284.db2.gz KZAWJVUXWKDXAN-BQYQJAHWSA-N -1 0 413.455 4.046 50 5 HIBARM COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000033293779 559048685 /nfs/dbraw/zinc/04/86/85/559048685.db2.gz PADTZIJWSMJYJO-VGOFMYFVSA-N -1 0 406.803 4.203 50 5 HIBARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1cccc(Br)c1 ZINC000100848917 560759952 /nfs/dbraw/zinc/75/99/52/560759952.db2.gz MGUWWVYEIYQEPV-MRXNPFEDSA-N -1 0 402.248 4.057 50 5 HIBARM CCOc1ccc(-c2[nH]nc3nc(-c4cccc([N+](=O)[O-])c4)cc(C(=O)[O-])c32)cc1 ZINC000020849850 568645047 /nfs/dbraw/zinc/64/50/47/568645047.db2.gz UXTDSTSJSXWYFT-UHFFFAOYSA-N -1 0 404.382 4.297 50 5 HIBARM CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br ZINC000095972375 568671824 /nfs/dbraw/zinc/67/18/24/568671824.db2.gz HXHZPNIZFLEJKG-UHFFFAOYSA-N -1 0 413.293 4.283 50 5 HIBARM Cc1c(C(=O)[O-])cccc1N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000001208344 568823402 /nfs/dbraw/zinc/82/34/02/568823402.db2.gz SCILHGCBKZJSAK-UHFFFAOYSA-N -1 0 418.361 4.194 50 5 HIBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000002141256 569288915 /nfs/dbraw/zinc/28/89/15/569288915.db2.gz UBSFTQAMTOYJFU-UHFFFAOYSA-N -1 0 411.650 4.364 50 5 HIBARM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]c1cccc2oc(C(F)(F)F)nc21 ZINC000170609244 569244881 /nfs/dbraw/zinc/24/48/81/569244881.db2.gz YYBIOSJHYXFJNI-UHFFFAOYSA-N -1 0 421.740 4.209 50 5 HIBARM Cc1ccc(S(=O)(=O)[N-]c2cc3sc(=O)oc3c3ccccc23)cc1[N+](=O)[O-] ZINC000008974220 571197545 /nfs/dbraw/zinc/19/75/45/571197545.db2.gz KOXPNDASOACCCO-UHFFFAOYSA-N -1 0 416.436 4.025 50 5 HIBARM O=C1CCCc2oc3ccc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3c21 ZINC000008871941 571130532 /nfs/dbraw/zinc/13/05/32/571130532.db2.gz BSAAFSCNILLVKI-UHFFFAOYSA-N -1 0 420.830 4.314 50 5 HIBARM Cc1ccccc1N1C(=O)c2ccccc2/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000070019294 571254457 /nfs/dbraw/zinc/25/44/57/571254457.db2.gz NQGPENHJJCJLBL-LDADJPATSA-N -1 0 400.390 4.336 50 5 HIBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cc(C(F)(F)F)ccc2Cl)c2nonc21 ZINC000004947513 559212953 /nfs/dbraw/zinc/21/29/53/559212953.db2.gz ZIJBBDVIOXZBQU-UHFFFAOYSA-N -1 0 403.660 4.455 50 5 HIBARM Cc1cc(Br)ccc1[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000095376473 568603102 /nfs/dbraw/zinc/60/31/02/568603102.db2.gz LZPDBJILKCMWIV-UHFFFAOYSA-N -1 0 405.657 4.120 50 5 HIBARM CCOc1ccccc1-c1cc(C(=O)[O-])c2c(n[nH]c2-c2cccc([N+](=O)[O-])c2)n1 ZINC000020492294 568614870 /nfs/dbraw/zinc/61/48/70/568614870.db2.gz DAFFIJLYHHOIFJ-UHFFFAOYSA-N -1 0 404.382 4.297 50 5 HIBARM CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)N3)C1 ZINC000036137275 569097138 /nfs/dbraw/zinc/09/71/38/569097138.db2.gz UPGFGKZARSQHQL-PIGZYNQJSA-N -1 0 401.488 4.367 50 5 HIBARM Cc1ccc(C(=O)Nc2ccccc2[N-]S(=O)(=O)c2cccs2)cc1[N+](=O)[O-] ZINC000023194639 559032071 /nfs/dbraw/zinc/03/20/71/559032071.db2.gz VLLPABXBJBKITD-UHFFFAOYSA-N -1 0 417.468 4.018 50 5 HIBARM O=C([O-])c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1 ZINC000004812177 559069402 /nfs/dbraw/zinc/06/94/02/559069402.db2.gz QSLPWAOQMDEDBC-MDWZMJQESA-N -1 0 413.389 4.163 50 5 HIBARM O=C([O-])c1c2ccccc2nc2c1CCC/C2=C/c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000006935086 569184232 /nfs/dbraw/zinc/18/42/32/569184232.db2.gz PQNWPQHOQUXKNB-WQLSENKSSA-N -1 0 404.378 4.447 50 5 HIBARM O=C([N-]c1nnc(-c2ccc(Br)cc2)o1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009275170 571244542 /nfs/dbraw/zinc/24/45/42/571244542.db2.gz UEUKBYKBVQFRCZ-UHFFFAOYSA-N -1 0 423.610 4.313 50 5 HIBARM O=C([O-])c1ccccc1C(=O)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000040461100 526395221 /nfs/dbraw/zinc/39/52/21/526395221.db2.gz UEIJOSSQHSWARD-UHFFFAOYSA-N -1 0 408.385 4.318 50 5 HIBARM O=C([O-])C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000004580735 558766941 /nfs/dbraw/zinc/76/69/41/558766941.db2.gz DDNYJANJKVTNPR-FQEVSTJZSA-N -1 0 404.422 4.059 50 5 HIBARM O=C([O-])c1ccc(-n2c(/C=C\c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1 ZINC000033247734 558916573 /nfs/dbraw/zinc/91/65/73/558916573.db2.gz QSLPWAOQMDEDBC-JYRVWZFOSA-N -1 0 413.389 4.163 50 5 HIBARM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SCC(F)(F)F ZINC000023055217 558994649 /nfs/dbraw/zinc/99/46/49/558994649.db2.gz GKYNVOXGYZPUNE-UHFFFAOYSA-N -1 0 422.406 4.059 50 5 HIBARM CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000005091195 559243811 /nfs/dbraw/zinc/24/38/11/559243811.db2.gz PQEWWCWXWMHPIJ-UHFFFAOYSA-N -1 0 408.819 4.306 50 5 HIBARM O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000000873020 568726311 /nfs/dbraw/zinc/72/63/11/568726311.db2.gz QAPFYQBWFUKREN-UHFFFAOYSA-N -1 0 420.402 4.245 50 5 HIBARM Cc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000001085703 568767737 /nfs/dbraw/zinc/76/77/37/568767737.db2.gz NNIUQZKQXACVKE-UHFFFAOYSA-N -1 0 418.361 4.194 50 5 HIBARM O=C([O-])c1ccc(Cl)cc1NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000003279598 568870511 /nfs/dbraw/zinc/87/05/11/568870511.db2.gz AATDLXYCDBAGOV-UHFFFAOYSA-N -1 0 423.859 4.287 50 5 HIBARM O=C([O-])c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccco1 ZINC000100549418 559224597 /nfs/dbraw/zinc/22/45/97/559224597.db2.gz FWSADBXJGCAORB-XYOKQWHBSA-N -1 0 423.293 4.272 50 5 HIBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2C(F)(F)F)cc1 ZINC000003331968 568882054 /nfs/dbraw/zinc/88/20/54/568882054.db2.gz WYQQVMHDFDSHSC-UHFFFAOYSA-N -1 0 414.283 4.433 50 5 HIBARM CCc1ccc([N-]S(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)cc1 ZINC000015823022 569011014 /nfs/dbraw/zinc/01/10/14/569011014.db2.gz JZLBELPNOTXHSH-CSKARUKUSA-N -1 0 419.484 4.486 50 5 HIBARM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CCCCC[C@@H]1c1noc(-c2ccccc2)n1 ZINC000170593332 569241157 /nfs/dbraw/zinc/24/11/57/569241157.db2.gz HRPOLCIKZXALAC-QGZVFWFLSA-N -1 0 408.414 4.108 50 5 HIBARM COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000013522305 558836040 /nfs/dbraw/zinc/83/60/40/558836040.db2.gz ZVOCMQBKGMSPSX-ZSOIEALJSA-N -1 0 406.803 4.203 50 5 HIBARM CC(C)(C)c1ccc(C(=O)NCc2n[n-]c(=S)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005128740 559248994 /nfs/dbraw/zinc/24/89/94/559248994.db2.gz ZYWGDCUOKHBFLK-UHFFFAOYSA-N -1 0 411.487 4.066 50 5 HIBARM O=C([O-])c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\c1ccco1 ZINC000101185226 560788976 /nfs/dbraw/zinc/78/89/76/560788976.db2.gz FWSADBXJGCAORB-WQLSENKSSA-N -1 0 423.293 4.272 50 5 HIBARM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)c3cc(Cl)ccc3[O-])cc12 ZINC000000984709 568760162 /nfs/dbraw/zinc/76/01/62/568760162.db2.gz WAOQHIBGEMWHAS-UHFFFAOYSA-N -1 0 408.801 4.227 50 5 HIBARM O=C([O-])c1ccc(Sc2nnc(-c3cccc(Br)c3)o2)c([N+](=O)[O-])c1 ZINC000001077898 568765356 /nfs/dbraw/zinc/76/53/56/568765356.db2.gz HLBQXKWSQHMOGB-UHFFFAOYSA-N -1 0 422.216 4.257 50 5 HIBARM Cc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000001205927 568823583 /nfs/dbraw/zinc/82/35/83/568823583.db2.gz CMYNLMSLDRLDSK-UHFFFAOYSA-N -1 0 418.361 4.194 50 5 HIBARM CC(C)N(c1ccccc1)c1ncnc(N[C@H](Cc2ccccc2)C(=O)[O-])c1[N+](=O)[O-] ZINC000004054710 568880963 /nfs/dbraw/zinc/88/09/63/568880963.db2.gz NILORWMUQFWAHB-GOSISDBHSA-N -1 0 421.457 4.039 50 5 HIBARM CC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2Cl ZINC000004078535 568882010 /nfs/dbraw/zinc/88/20/10/568882010.db2.gz YVSNNKHHXRSVBU-UHFFFAOYSA-N -1 0 408.819 4.306 50 5 HIBARM O=C([O-])[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006585685 569067704 /nfs/dbraw/zinc/06/77/04/569067704.db2.gz LMINYJFYGHSQHN-NHCUHLMSSA-N -1 0 402.406 4.160 50 5 HIBARM Cc1cc(S(=O)(=O)[N-]c2ccc3oc(C(C)(C)C)nc3c2)cc([N+](=O)[O-])c1F ZINC000089587238 569070744 /nfs/dbraw/zinc/07/07/44/569070744.db2.gz KLMBSAUBHONJSF-UHFFFAOYSA-N -1 0 407.423 4.282 50 5 HIBARM CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)N3)C1 ZINC000036137278 569097118 /nfs/dbraw/zinc/09/71/18/569097118.db2.gz UPGFGKZARSQHQL-APPDUMDISA-N -1 0 401.488 4.367 50 5 HIBARM Cc1ccc(N2C(=O)c3ccccc3/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000036748107 569226018 /nfs/dbraw/zinc/22/60/18/569226018.db2.gz LJYLCUIHSUZBCW-UNOMPAQXSA-N -1 0 400.390 4.336 50 5 HIBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccccc2)c1 ZINC000012604080 569402112 /nfs/dbraw/zinc/40/21/12/569402112.db2.gz PJDMPLBUXUGVBL-UHFFFAOYSA-N -1 0 421.438 4.082 50 5 HIBARM O=C([O-])C[C@H](NC(=O)c1sc2ccccc2c1Cl)c1cccc([N+](=O)[O-])c1 ZINC000004653704 558869203 /nfs/dbraw/zinc/86/92/03/558869203.db2.gz WBZZLPSIKRXNBE-ZDUSSCGKSA-N -1 0 404.831 4.409 50 5 HIBARM CCOC(=O)C=C([O-])c1cc([N+](=O)[O-])c(SC(=S)N(CC)CC)cc1Cl ZINC000096564511 568760784 /nfs/dbraw/zinc/76/07/84/568760784.db2.gz XPELOTMHRXISPS-UHFFFAOYSA-N -1 0 418.924 4.103 50 5 HIBARM O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nnc([N-]c2c(F)cccc2F)s1 ZINC000002956079 568829594 /nfs/dbraw/zinc/82/95/94/568829594.db2.gz OFVLYFCIUOWGLG-UHFFFAOYSA-N -1 0 402.338 4.242 50 5 HIBARM O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccc2c(c1)OCO2 ZINC000012601112 568870114 /nfs/dbraw/zinc/87/01/14/568870114.db2.gz ULORFJQHSNKXSA-UHFFFAOYSA-N -1 0 412.379 4.003 50 5 HIBARM C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc([N+](=O)[O-])c([O-])c1)OCCO3 ZINC000035268982 569015772 /nfs/dbraw/zinc/01/57/72/569015772.db2.gz IMWVBWVNIGNCRK-AWEZNQCLSA-N -1 0 424.453 4.100 50 5 HIBARM O=C1CCCc2oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3Cl)c21 ZINC000008765717 571114053 /nfs/dbraw/zinc/11/40/53/571114053.db2.gz YINRDBIFUINPQL-UHFFFAOYSA-N -1 0 420.830 4.314 50 5 HIBARM CCNc1cc(C(=O)c2cc(F)ccc2[O-])cn2c(=O)c3ccc(Cl)cc3nc12 ZINC000009578686 571270063 /nfs/dbraw/zinc/27/00/63/571270063.db2.gz XJZRRZQUBMYFPH-UHFFFAOYSA-N -1 0 411.820 4.009 50 5 HIBARM O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccc(Br)cc3)[n-]n21 ZINC000000845768 568549276 /nfs/dbraw/zinc/54/92/76/568549276.db2.gz CINHZAYFVNHVAH-UHFFFAOYSA-N -1 0 411.215 4.440 50 5 HIBARM CCOc1cc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)ccc1O ZINC000020492299 568613379 /nfs/dbraw/zinc/61/33/79/568613379.db2.gz RWDXEDOTFMAJQC-UHFFFAOYSA-N -1 0 420.381 4.003 50 5 HIBARM O=C(c1cc(Cl)c2nc3cc(Cl)ccc3c(=O)n2c1)c1cc(F)ccc1[O-] ZINC000003382961 568892895 /nfs/dbraw/zinc/89/28/95/568892895.db2.gz NBEIEJZGTKOORX-UHFFFAOYSA-N -1 0 403.196 4.230 50 5 HIBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Cl)c(C(F)(F)F)c2)c2nonc21 ZINC000004179523 568948310 /nfs/dbraw/zinc/94/83/10/568948310.db2.gz FGGPRZRITJGCNL-UHFFFAOYSA-N -1 0 403.660 4.455 50 5 HIBARM O=C1CCCc2oc3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3c21 ZINC000008765721 571115587 /nfs/dbraw/zinc/11/55/87/571115587.db2.gz HDLXRMRKEXMPFM-UHFFFAOYSA-N -1 0 420.830 4.314 50 5 HIBARM Cn1ccnc1-c1sc(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)nc1-c1ccccc1 ZINC000032786994 527425013 /nfs/dbraw/zinc/42/50/13/527425013.db2.gz RETARFAJTJCWLT-UHFFFAOYSA-N -1 0 421.438 4.077 50 5 HIBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000013937870 558984769 /nfs/dbraw/zinc/98/47/69/558984769.db2.gz ZTUSOJFJSJRWBM-UHFFFAOYSA-N -1 0 414.283 4.433 50 5 HIBARM O=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1c(F)cccc1Cl ZINC000015008461 560779724 /nfs/dbraw/zinc/77/97/24/560779724.db2.gz GLNARBCXKLJSBG-VIZOYTHASA-N -1 0 408.794 4.329 50 5 HIBARM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)c(C(F)(F)F)c1 ZINC000021631938 568724662 /nfs/dbraw/zinc/72/46/62/568724662.db2.gz SGVBPKRGPOXCID-UHFFFAOYSA-N -1 0 410.757 4.076 50 5 HIBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ncccc2OCc2ccccc2)ccc1Cl ZINC000033808211 571308213 /nfs/dbraw/zinc/30/82/13/571308213.db2.gz ZCXSCUHNUQNHJI-UHFFFAOYSA-N -1 0 419.846 4.023 50 5 HIBARM O=C([O-])c1ccc(-n2c(/C=C\c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1 ZINC000033148345 526359470 /nfs/dbraw/zinc/35/94/70/526359470.db2.gz ZOMJAFZISWWVMJ-AUWJEWJLSA-N -1 0 413.389 4.163 50 5 HIBARM Cc1ccn2cc(-c3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)nc2c1 ZINC000004978886 559220314 /nfs/dbraw/zinc/22/03/14/559220314.db2.gz HZTMOVNDKZKLTH-UHFFFAOYSA-N -1 0 408.439 4.019 50 5 HIBARM Cc1ccccc1NC(=O)c1cccc(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])c1 ZINC000000725172 568466131 /nfs/dbraw/zinc/46/61/31/568466131.db2.gz MIMMMVARPIOCML-UHFFFAOYSA-N -1 0 419.393 4.106 50 5 HIBARM O=C1Nc2ccc(S(=O)(=O)[N-]c3cccc4c3cccc4[N+](=O)[O-])c3cccc1c23 ZINC000006142787 569014396 /nfs/dbraw/zinc/01/43/96/569014396.db2.gz GZWYKIVMLMQMKT-UHFFFAOYSA-N -1 0 419.418 4.268 50 5 HIBARM