smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1Oc1ccncc1 ZINC000180766774 1088063833 /nfs/dbraw/zinc/06/38/33/1088063833.db2.gz KGFFSPQULKWIJJ-UHFFFAOYSA-N 0 2 365.345 4.048 20 5 FIBDLN Cc1nc(C(C)C)sc1[C@@H](C)N(C)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000184892255 1092950324 /nfs/dbraw/zinc/95/03/24/1092950324.db2.gz BFGKDJIKGZUVGV-LLVKDONJSA-N 0 2 363.439 4.022 20 5 FIBDLN CC(C)(CCCc1ccccc1)CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000512925755 1093560449 /nfs/dbraw/zinc/56/04/49/1093560449.db2.gz NIWBRSLOSOCFBD-UHFFFAOYSA-N 0 2 356.422 4.079 20 5 FIBDLN COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc([N+](=O)[O-])cc2O)cc1 ZINC000436867864 1099378889 /nfs/dbraw/zinc/37/88/89/1099378889.db2.gz FNHJISMZNOYVNU-SFHVURJKSA-N 0 2 370.405 4.067 20 5 FIBDLN Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cccc(Cl)c1Cl ZINC000192715602 1103271451 /nfs/dbraw/zinc/27/14/51/1103271451.db2.gz FOAXPIGVVAHWFN-UHFFFAOYSA-N 0 2 361.206 4.011 20 5 FIBDLN O=C(Nc1ccc(Oc2cccc(F)c2)cc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000507774763 1104973902 /nfs/dbraw/zinc/97/39/02/1104973902.db2.gz YPKOOMKAMBKWAJ-UHFFFAOYSA-N 0 2 368.320 4.484 20 5 FIBDLN O=C(Nc1cccc(COC2CCCCC2)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000489540378 1114130042 /nfs/dbraw/zinc/13/00/42/1114130042.db2.gz PGMYMGAOZJQPDP-UHFFFAOYSA-N 0 2 370.405 4.402 20 5 FIBDLN C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000542516395 1120333908 /nfs/dbraw/zinc/33/39/08/1120333908.db2.gz VUDCHFJQRDGQTP-QMMMGPOBSA-N 0 2 371.176 4.013 20 5 FIBDLN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000326874778 1122205381 /nfs/dbraw/zinc/20/53/81/1122205381.db2.gz ALKMBMAXYBNFNK-UHFFFAOYSA-N 0 2 360.675 4.225 20 5 FIBDLN Cc1cc(-c2csc(NC(=O)c3cc(O)ccc3[N+](=O)[O-])n2)ccc1F ZINC000556916405 1123217286 /nfs/dbraw/zinc/21/72/86/1123217286.db2.gz JJWGFHHJAURDEK-UHFFFAOYSA-N 0 2 373.365 4.124 20 5 FIBDLN C[C@@H]1C[C@@H]1[C@H](NC(=O)c1cccc(O)c1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000568774251 568201188 /nfs/dbraw/zinc/20/11/88/568201188.db2.gz CBINLKUIMYZPII-FUEDEBDSSA-N 0 2 360.797 4.081 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1c[nH]cc1-c1ccc(Cl)s1 ZINC000536211467 1087165945 /nfs/dbraw/zinc/16/59/45/1087165945.db2.gz WAWFPNBJGOTEBS-UHFFFAOYSA-N 0 2 363.782 4.263 20 5 FIBDLN CC(C)(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1)C(F)(F)F ZINC000434367377 1088547869 /nfs/dbraw/zinc/54/78/69/1088547869.db2.gz AIZDUAXJBBOWDF-UHFFFAOYSA-N 0 2 368.311 4.393 20 5 FIBDLN CS(=O)(=O)c1cc([N+](=O)[O-])c(Nc2cccc3ccsc32)s1 ZINC000541190491 1090002477 /nfs/dbraw/zinc/00/24/77/1090002477.db2.gz MCFAHHDVCOMZJO-UHFFFAOYSA-N 0 2 354.434 4.018 20 5 FIBDLN O=C(NCC1(Sc2ccccc2)CCCC1)c1cc(O)ccc1[N+](=O)[O-] ZINC000511729082 1091567985 /nfs/dbraw/zinc/56/79/85/1091567985.db2.gz KKWNASYOKDKGCO-UHFFFAOYSA-N 0 2 372.446 4.135 20 5 FIBDLN O=C(Nc1ccc(OC2CCCCC2)cc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000512977624 1093622744 /nfs/dbraw/zinc/62/27/44/1093622744.db2.gz PBRNHRIRGHNNOV-UHFFFAOYSA-N 0 2 356.378 4.264 20 5 FIBDLN CC(C)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000047521610 1093954567 /nfs/dbraw/zinc/95/45/67/1093954567.db2.gz VIQHKFSOIAYGNR-UHFFFAOYSA-N 0 2 354.815 4.172 20 5 FIBDLN C[C@@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436949371 1099460298 /nfs/dbraw/zinc/46/02/98/1099460298.db2.gz LTZOEWSHFZWSLM-JTQLQIEISA-N 0 2 368.311 4.152 20 5 FIBDLN O=C(CCC(=O)c1ccc2ccccc2c1)Nc1cc([N+](=O)[O-])ccc1O ZINC000538871747 1111329649 /nfs/dbraw/zinc/32/96/49/1111329649.db2.gz VBANXVKSHHWOIW-UHFFFAOYSA-N 0 2 364.357 4.055 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1COc1ccccc1 ZINC000534067702 1116155318 /nfs/dbraw/zinc/15/53/18/1116155318.db2.gz WUGCGUGPESASNJ-UHFFFAOYSA-N 0 2 364.357 4.132 20 5 FIBDLN CC[C@@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 ZINC000541586441 1118576215 /nfs/dbraw/zinc/57/62/15/1118576215.db2.gz WMITVNRVTNLPKR-CYBMUJFWSA-N 0 2 368.311 4.452 20 5 FIBDLN CC[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 ZINC000541586442 1118576268 /nfs/dbraw/zinc/57/62/68/1118576268.db2.gz WMITVNRVTNLPKR-ZDUSSCGKSA-N 0 2 368.311 4.452 20 5 FIBDLN CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(O)c([N+](=O)[O-])c3)o2)cc1 ZINC000541588921 1118578206 /nfs/dbraw/zinc/57/82/06/1118578206.db2.gz QXVZJIBFAHENGG-UHFFFAOYSA-N 0 2 366.329 4.015 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000542518993 1120345628 /nfs/dbraw/zinc/34/56/28/1120345628.db2.gz PUCLVHUVSRZCHS-STQMWFEESA-N 0 2 366.295 4.061 20 5 FIBDLN O=C(N[C@@H](c1ccc(F)cc1)C1CCCCC1)c1ccc([N+](=O)[O-])cc1O ZINC001648838643 1081281352 /nfs/dbraw/zinc/28/13/52/1081281352.db2.gz FMSIIBTTXRCQQC-LJQANCHMSA-N 0 2 372.396 4.491 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(OC2CCC2)cc1Cl ZINC000092545979 1083394373 /nfs/dbraw/zinc/39/43/73/1083394373.db2.gz NUENNYNKYMXGDF-UHFFFAOYSA-N 0 2 362.769 4.137 20 5 FIBDLN CC(C)Sc1ccc([C@@H](C)NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1 ZINC000511163627 1085153097 /nfs/dbraw/zinc/15/30/97/1085153097.db2.gz XWPRJLXJGXUGEE-GFCCVEGCSA-N 0 2 360.435 4.292 20 5 FIBDLN O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)cc(Cl)c1O ZINC000536095614 1086898501 /nfs/dbraw/zinc/89/85/01/1086898501.db2.gz SYZFKLBXXRWAFE-UHFFFAOYSA-N 0 2 373.217 4.338 20 5 FIBDLN C[C@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])c1cc(Cl)ccc1Cl ZINC000504812952 1087879052 /nfs/dbraw/zinc/87/90/52/1087879052.db2.gz INTYGDZYAFEMJD-QMMMGPOBSA-N 0 2 355.177 4.098 20 5 FIBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCc2c1cccc2-c1ccccc1 ZINC000436938848 1099451319 /nfs/dbraw/zinc/45/13/19/1099451319.db2.gz NHPFFHSGHBCTRA-UHFFFAOYSA-N 0 2 360.369 4.170 20 5 FIBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N(Cc1cccc(F)c1)C1CCCC1 ZINC000436974066 1099481883 /nfs/dbraw/zinc/48/18/83/1099481883.db2.gz WNWJUCHXJYIFML-UHFFFAOYSA-N 0 2 358.369 4.025 20 5 FIBDLN O=C(Nc1cccc(CCC(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1O ZINC000436987493 1099493739 /nfs/dbraw/zinc/49/37/39/1099493739.db2.gz IAVQVLKDCPGNIK-UHFFFAOYSA-N 0 2 354.284 4.048 20 5 FIBDLN O=C(NCc1cccc(Oc2ccccc2)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000469504569 1102778172 /nfs/dbraw/zinc/77/81/72/1102778172.db2.gz HIDGOZVAYVLYOR-UHFFFAOYSA-N 0 2 364.357 4.023 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)c[nH]1 ZINC000427466017 1103582488 /nfs/dbraw/zinc/58/24/88/1103582488.db2.gz RGJCKZNQSJPVIZ-UHFFFAOYSA-N 0 2 357.753 4.201 20 5 FIBDLN C[C@H](CNC(=O)c1cc(O)ccc1[N+](=O)[O-])c1c(Cl)cccc1Cl ZINC000493703535 1119490466 /nfs/dbraw/zinc/49/04/66/1119490466.db2.gz ANTSTCIQEWXQBU-SECBINFHSA-N 0 2 369.204 4.141 20 5 FIBDLN O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000312640509 1125437509 /nfs/dbraw/zinc/43/75/09/1125437509.db2.gz ZXWLCMFFQKPQPN-UHFFFAOYSA-N 0 2 364.357 4.132 20 5 FIBDLN C[C@@H](C(=O)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000391475831 1084607944 /nfs/dbraw/zinc/60/79/44/1084607944.db2.gz KDTGTISPXRZAII-MRVPVSSYSA-N 0 2 355.177 4.349 20 5 FIBDLN CC(C)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000515626601 1098790049 /nfs/dbraw/zinc/79/00/49/1098790049.db2.gz RHUSPPNQHPZGKV-UHFFFAOYSA-N 0 2 354.815 4.172 20 5 FIBDLN CN(C(=O)c1ccc([N+](=O)[O-])cc1O)c1ccc(Oc2ccccc2)cc1 ZINC000436868849 1099380511 /nfs/dbraw/zinc/38/05/11/1099380511.db2.gz KTGRIZIMRYIULA-UHFFFAOYSA-N 0 2 364.357 4.369 20 5 FIBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N(CCc1cccc(F)c1)C1CCCC1 ZINC000436870419 1099383974 /nfs/dbraw/zinc/38/39/74/1099383974.db2.gz LZVMFRAILCETMS-UHFFFAOYSA-N 0 2 372.396 4.067 20 5 FIBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCCCC[C@@H]1/C=C/c1cccs1 ZINC000436917875 1099432891 /nfs/dbraw/zinc/43/28/91/1099432891.db2.gz FZHRFKZAXLHLAK-RCQQVGEISA-N 0 2 372.446 4.460 20 5 FIBDLN CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436962642 1099462685 /nfs/dbraw/zinc/46/26/85/1099462685.db2.gz MKPRZTDBPNAEPR-AEFFLSMTSA-N 0 2 354.406 4.099 20 5 FIBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CC=C(c2cccc3ccccc32)CC1 ZINC000436968418 1099465894 /nfs/dbraw/zinc/46/58/94/1099465894.db2.gz VEHMDYKKIGDTJX-UHFFFAOYSA-N 0 2 374.396 4.383 20 5 FIBDLN C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436992526 1099496724 /nfs/dbraw/zinc/49/67/24/1099496724.db2.gz WXONNGWAAFJKFY-NEPJUHHUSA-N 0 2 362.813 4.218 20 5 FIBDLN CC(C)(C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1F ZINC000476315898 1102121265 /nfs/dbraw/zinc/12/12/65/1102121265.db2.gz ACPNQNDNLYISDX-UHFFFAOYSA-N 0 2 352.749 4.009 20 5 FIBDLN Cc1ccc([C@H]([NH2+]Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[O-])cc1 ZINC000426709908 1102946463 /nfs/dbraw/zinc/94/64/63/1102946463.db2.gz GMYVNRKNPDVBEF-IBGZPJMESA-N 0 2 366.373 4.079 20 5 FIBDLN Cc1ccc(-c2ccc(C)c(NC(=O)c3cc(O)ccc3[N+](=O)[O-])c2)o1 ZINC000552223924 1111623414 /nfs/dbraw/zinc/62/34/14/1111623414.db2.gz XKAYUVUCTYPSCD-UHFFFAOYSA-N 0 2 352.346 4.430 20 5 FIBDLN C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000542516394 1120334281 /nfs/dbraw/zinc/33/42/81/1120334281.db2.gz VUDCHFJQRDGQTP-MRVPVSSYSA-N 0 2 371.176 4.013 20 5 FIBDLN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCc2cc(-c3ccccc3)ccc21 ZINC000556927980 1123240875 /nfs/dbraw/zinc/24/08/75/1123240875.db2.gz UGBYEYSAFPHWQO-UHFFFAOYSA-N 0 2 360.369 4.170 20 5 FIBDLN O=[N+]([O-])c1cc(-c2nc3cc(Br)ccc3n2C2CC2)ccc1O ZINC000436655438 568253699 /nfs/dbraw/zinc/25/36/99/568253699.db2.gz IIHPHPYKJINGCH-UHFFFAOYSA-N 0 2 374.194 4.415 20 5 FIBDLN CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000436665524 568260270 /nfs/dbraw/zinc/26/02/70/568260270.db2.gz PHTLQJGRBOUEIA-FUHWJXTLSA-N 0 2 354.406 4.099 20 5 FIBDLN CCN(C(=O)c1cc([N+](=O)[O-])ccc1O)[C@@H](C)c1cc2ccccc2o1 ZINC000436675053 568285587 /nfs/dbraw/zinc/28/55/87/568285587.db2.gz XKFNAOFFXCMWSU-LBPRGKRZSA-N 0 2 354.362 4.270 20 5 FIBDLN Cc1ccc(-c2cncc(F)c2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436677048 568290906 /nfs/dbraw/zinc/29/09/06/568290906.db2.gz WBGRZKZSCTZPPS-UHFFFAOYSA-N 0 2 367.336 4.062 20 5 FIBDLN O=C(c1cc([N+](=O)[O-])ccc1O)N1C[C@H](c2ccccc2)[C@H]2CCCC[C@@H]21 ZINC000436707274 568420990 /nfs/dbraw/zinc/42/09/90/568420990.db2.gz OXUCHUWUCJGXPT-QRQLOZEOSA-N 0 2 366.417 4.099 20 5 FIBDLN Cc1csc(Nc2ccc(NC(=O)c3cc(O)ccc3[N+](=O)[O-])cc2)n1 ZINC000511860721 1085183289 /nfs/dbraw/zinc/18/32/89/1085183289.db2.gz RBTKRVPSGSVYSY-UHFFFAOYSA-N 0 2 370.390 4.061 20 5 FIBDLN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cc(F)cc(Cl)c1O ZINC000177028417 1087784368 /nfs/dbraw/zinc/78/43/68/1087784368.db2.gz SBUYOFONKHTDLL-UHFFFAOYSA-N 0 2 373.167 4.019 20 5 FIBDLN Cc1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1OCCC(C)C ZINC000513308491 1094053862 /nfs/dbraw/zinc/05/38/62/1094053862.db2.gz LFRWMBJIEISKRB-UHFFFAOYSA-N 0 2 358.394 4.286 20 5 FIBDLN CC(C)(C)Oc1c(F)cc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1F ZINC000504225429 1096720123 /nfs/dbraw/zinc/72/01/23/1096720123.db2.gz FQUSHIRIPOCTOV-UHFFFAOYSA-N 0 2 366.320 4.008 20 5 FIBDLN CCN(C(=O)c1ccc([N+](=O)[O-])cc1O)[C@H](C)c1cc2ccccc2o1 ZINC000436867428 1099377787 /nfs/dbraw/zinc/37/77/87/1099377787.db2.gz CFOZCQFEGGIGQE-GFCCVEGCSA-N 0 2 354.362 4.270 20 5 FIBDLN CN(Cc1ccccc1-c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436964180 1099461707 /nfs/dbraw/zinc/46/17/07/1099461707.db2.gz POKIXMOYILWPOZ-UHFFFAOYSA-N 0 2 362.385 4.240 20 5 FIBDLN Cc1ccc([C@H]([NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[O-])cc1 ZINC000426702378 1102931524 /nfs/dbraw/zinc/93/15/24/1102931524.db2.gz ASDISEXLUDEMRM-IBGZPJMESA-N 0 2 366.373 4.079 20 5 FIBDLN COc1cccc([C@H](C)CCCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000447538070 1109571587 /nfs/dbraw/zinc/57/15/87/1109571587.db2.gz AHBLWTYNWQZGRY-CYBMUJFWSA-N 0 2 358.394 4.222 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl ZINC000548518833 1116286836 /nfs/dbraw/zinc/28/68/36/1116286836.db2.gz VNODERHNVXDPNZ-WDEREUQCSA-N 0 2 367.188 4.349 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000542515334 1120326891 /nfs/dbraw/zinc/32/68/91/1120326891.db2.gz XRDPAULBNPDEAT-QWRGUYRKSA-N 0 2 367.188 4.349 20 5 FIBDLN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(O)c([N+](=O)[O-])c1 ZINC000436628156 568104833 /nfs/dbraw/zinc/10/48/33/568104833.db2.gz OILYELXUDPODRS-UHFFFAOYSA-N 0 2 360.675 4.225 20 5 FIBDLN CCC[C@@H]([NH2+]Cc1ccc(-n2cc[nH+]c2C)nc1)c1cccc([N+](=O)[O-])c1 ZINC000126404844 1082447304 /nfs/dbraw/zinc/44/73/04/1082447304.db2.gz ISZCWVRLDPTKER-LJQANCHMSA-N 0 2 365.437 4.115 20 5 FIBDLN Cc1sc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])nc1-c1ccc(C)cc1 ZINC000507718366 1103633905 /nfs/dbraw/zinc/63/39/05/1103633905.db2.gz NNJMNAYUKRIBQS-UHFFFAOYSA-N 0 2 369.402 4.293 20 5 FIBDLN Cc1cc([N+](=O)[O-])c(C)cc1NS(=O)(=O)c1csc2ccccc21 ZINC000508220773 1105363228 /nfs/dbraw/zinc/36/32/28/1105363228.db2.gz DMVIHTOMLPABPS-UHFFFAOYSA-N 0 2 362.432 4.227 20 5 FIBDLN O=C(Nc1ccc(NC2CCCCC2)cc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000586762486 1114389055 /nfs/dbraw/zinc/38/90/55/1114389055.db2.gz ZWSQJQFVWRFNBW-UHFFFAOYSA-N 0 2 355.394 4.297 20 5 FIBDLN O=C(Nc1ccc(CCC(F)(F)F)cc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000586795167 1114395089 /nfs/dbraw/zinc/39/50/89/1114395089.db2.gz ROEMNKQJHBIRJZ-UHFFFAOYSA-N 0 2 354.284 4.048 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cccnc1Sc1ccccc1 ZINC000166091968 1114930421 /nfs/dbraw/zinc/93/04/21/1114930421.db2.gz IVWLKKQAWBKSCA-UHFFFAOYSA-N 0 2 367.386 4.099 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000542515328 1120326716 /nfs/dbraw/zinc/32/67/16/1120326716.db2.gz XRDPAULBNPDEAT-GHMZBOCLSA-N 0 2 367.188 4.349 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000547862995 1080990812 /nfs/dbraw/zinc/99/08/12/1080990812.db2.gz MDYOPNPAOYJROL-CHWSQXEVSA-N 0 2 366.295 4.061 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(OCc2cccs2)c1 ZINC000536199340 1087121883 /nfs/dbraw/zinc/12/18/83/1087121883.db2.gz WIPMDUCDKLZXGB-UHFFFAOYSA-N 0 2 370.386 4.193 20 5 FIBDLN CCSc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000505305680 1088340648 /nfs/dbraw/zinc/34/06/48/1088340648.db2.gz OGDJWYFTCZBALA-UHFFFAOYSA-N 0 2 372.855 4.161 20 5 FIBDLN 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1120326536 /nfs/dbraw/zinc/32/65/36/1120326536.db2.gz XRDPAULBNPDEAT-MNOVXSKESA-N 0 2 367.188 4.349 20 5 FIBDLN C[C@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])c1cccc(Cl)c1Cl ZINC000498352988 1122738108 /nfs/dbraw/zinc/73/81/08/1122738108.db2.gz JPTOWYCTUUJEBM-QMMMGPOBSA-N 0 2 355.177 4.098 20 5 FIBDLN O=C(Nc1ccccc1Oc1ccccc1)c1ccc(O)c([N+](=O)[O-])c1 ZINC000436636772 568200581 /nfs/dbraw/zinc/20/05/81/568200581.db2.gz SNEGVEXKEMFVCE-UHFFFAOYSA-N 0 2 350.330 4.345 20 5 FIBDLN C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000436673397 568265692 /nfs/dbraw/zinc/26/56/92/568265692.db2.gz JYXSTWYGCAHJJH-VIFPVBQESA-N 0 2 369.204 4.440 20 5 FIBDLN O=C(Cc1coc2ccc3ccccc3c12)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000547863117 1080990636 /nfs/dbraw/zinc/99/06/36/1080990636.db2.gz RCYOXIOBPXTCRG-UHFFFAOYSA-N 0 2 362.341 4.381 20 5 FIBDLN O=[N+]([O-])c1ccc(/C=C(/Cl)c2nc3cc(F)c(F)cc3[nH]2)cc1O ZINC000748146273 1081576401 /nfs/dbraw/zinc/57/64/01/1081576401.db2.gz HJPLNPQAPVKFEH-FPYGCLRLSA-N 0 2 351.696 4.192 20 5 FIBDLN C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000538870383 1084225896 /nfs/dbraw/zinc/22/58/96/1084225896.db2.gz BJEUITCVBMRUHG-VIFPVBQESA-N 0 2 352.799 4.073 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000536211395 1087165802 /nfs/dbraw/zinc/16/58/02/1087165802.db2.gz VVROAUBQYUVOBW-CHWSQXEVSA-N 0 2 366.295 4.061 20 5 FIBDLN CC(C)(c1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1)C(F)(F)F ZINC000572430546 1092131387 /nfs/dbraw/zinc/13/13/87/1092131387.db2.gz CSURAJCRNGYWJQ-UHFFFAOYSA-N 0 2 368.311 4.393 20 5 FIBDLN C[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1O)C1CC1 ZINC000436958710 1099475489 /nfs/dbraw/zinc/47/54/89/1099475489.db2.gz JHQWKIWSNLIXMX-NSHDSACASA-N 0 2 360.797 4.320 20 5 FIBDLN C[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1O)C1CC1 ZINC000436958709 1099475644 /nfs/dbraw/zinc/47/56/44/1099475644.db2.gz JHQWKIWSNLIXMX-LLVKDONJSA-N 0 2 360.797 4.320 20 5 FIBDLN CC(C)(C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1cccc(Cl)c1F ZINC000477699516 1103800358 /nfs/dbraw/zinc/80/03/58/1103800358.db2.gz HZVFJDOCVLOFIV-UHFFFAOYSA-N 0 2 352.749 4.009 20 5 FIBDLN CCSc1cc(Cl)ccc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000128093971 1111488315 /nfs/dbraw/zinc/48/83/15/1111488315.db2.gz XEJQKMGZDOWOMG-UHFFFAOYSA-N 0 2 352.799 4.318 20 5 FIBDLN O=C(NCC1(c2cccc(F)c2)CCCCC1)c1cc(O)ccc1[N+](=O)[O-] ZINC000486738065 1113631115 /nfs/dbraw/zinc/63/11/15/1113631115.db2.gz VZGDWVJZYDHFSD-UHFFFAOYSA-N 0 2 372.396 4.071 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1occc1CSc1ccccc1 ZINC000166131100 1114936654 /nfs/dbraw/zinc/93/66/54/1114936654.db2.gz BNHXOCJQBAHZEV-UHFFFAOYSA-N 0 2 370.386 4.438 20 5 FIBDLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3ccccc32)c(Cl)c1 ZINC000603969749 1115834979 /nfs/dbraw/zinc/83/49/79/1115834979.db2.gz CAMOYXOPSVHGDZ-UHFFFAOYSA-N 0 2 362.794 4.202 20 5 FIBDLN O=C(N[C@H]1CC[C@H](c2cccc(Cl)c2)C1)c1cc(O)ccc1[N+](=O)[O-] ZINC000457051926 1116243610 /nfs/dbraw/zinc/24/36/10/1116243610.db2.gz APSCFGXGWOJLTN-JSGCOSHPSA-N 0 2 360.797 4.020 20 5 FIBDLN Cc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1C ZINC000540211656 1117939331 /nfs/dbraw/zinc/93/93/31/1117939331.db2.gz RBLFIAFUSWGIHD-UHFFFAOYSA-N 0 2 362.451 4.444 20 5 FIBDLN CCSc1cccc(Br)c1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000464706440 1118666839 /nfs/dbraw/zinc/66/68/39/1118666839.db2.gz DREPPDQPEYMOGL-UHFFFAOYSA-N 0 2 371.212 4.315 20 5 FIBDLN O=C(NCc1ccc(Oc2ccccc2)cc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000493972183 1119518890 /nfs/dbraw/zinc/51/88/90/1119518890.db2.gz SKLSSJPWRUTHQF-UHFFFAOYSA-N 0 2 364.357 4.023 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000542518991 1120345253 /nfs/dbraw/zinc/34/52/53/1120345253.db2.gz PUCLVHUVSRZCHS-OLZOCXBDSA-N 0 2 366.295 4.061 20 5 FIBDLN O=[N+]([O-])c1cc(-c2nc3cc(Br)ccc3s2)ccc1O ZINC000436656294 568252345 /nfs/dbraw/zinc/25/23/45/568252345.db2.gz MLVPEDNCOQFFRO-UHFFFAOYSA-N 0 2 351.181 4.340 20 5 FIBDLN O=C(c1cc([N+](=O)[O-])ccc1O)N1C[C@H](c2ccccc2)[C@@H]2CCCC[C@@H]21 ZINC000436707281 568451720 /nfs/dbraw/zinc/45/17/20/568451720.db2.gz OXUCHUWUCJGXPT-UHOSZYNNSA-N 0 2 366.417 4.099 20 5 FIBDLN Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000120495249 1080144780 /nfs/dbraw/zinc/14/47/80/1080144780.db2.gz KXDFEWPPNKTSGB-UHFFFAOYSA-N 0 2 367.235 4.072 20 5 FIBDLN O=[N+]([O-])c1ccc2oc(/C(Cl)=C\c3ccc(O)c([N+](=O)[O-])c3)nc2c1 ZINC000255141201 1081455966 /nfs/dbraw/zinc/45/59/66/1081455966.db2.gz JWUMBKVILRSXEG-BJMVGYQFSA-N 0 2 361.697 4.087 20 5 FIBDLN Cc1c(NS(=O)(=O)c2c(Cl)cccc2Cl)cccc1[N+](=O)[O-] ZINC000119679596 1084315091 /nfs/dbraw/zinc/31/50/91/1084315091.db2.gz IHNRIMUXKMWYDL-UHFFFAOYSA-N 0 2 361.206 4.011 20 5 FIBDLN COc1cc(/C=C(\Cl)c2nc3cc(F)ccc3o2)cc([N+](=O)[O-])c1O ZINC000176907747 1087594112 /nfs/dbraw/zinc/59/41/12/1087594112.db2.gz PWHHCQIDAQNRJQ-WMZJFQQLSA-N 0 2 364.716 4.326 20 5 FIBDLN O=C(Nc1cc(Cl)c(O)c(Cl)c1)Nc1ccc([N+](=O)[O-])cc1F ZINC000436379713 1098979933 /nfs/dbraw/zinc/97/99/33/1098979933.db2.gz ROVKSLCDXSKAIR-UHFFFAOYSA-N 0 2 360.128 4.390 20 5 FIBDLN Cc1cccc(CN(Cc2ccco2)C(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC000436946335 1099456239 /nfs/dbraw/zinc/45/62/39/1099456239.db2.gz IMKJJHMKTQYYHX-UHFFFAOYSA-N 0 2 366.373 4.044 20 5 FIBDLN C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000536312575 1104671356 /nfs/dbraw/zinc/67/13/56/1104671356.db2.gz SVBRGEWMKSZDPY-QMMMGPOBSA-N 0 2 371.176 4.013 20 5 FIBDLN CC(C)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc21 ZINC000184767983 1105048388 /nfs/dbraw/zinc/04/83/88/1105048388.db2.gz PLGWAVUTINVNTE-UHFFFAOYSA-N 0 2 371.418 4.067 20 5 FIBDLN O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccc(Cl)c(Cl)c1 ZINC000603807694 1115816793 /nfs/dbraw/zinc/81/67/93/1115816793.db2.gz QTDRQIWNQUNRHO-UHFFFAOYSA-N 0 2 350.161 4.043 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F ZINC000534803799 1116239925 /nfs/dbraw/zinc/23/99/25/1116239925.db2.gz OJAQCZUGWOMCJA-RYUDHWBXSA-N 0 2 366.295 4.061 20 5 FIBDLN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1c[nH]c2cccc([N+](=O)[O-])c21 ZINC000463110686 1117969055 /nfs/dbraw/zinc/96/90/55/1117969055.db2.gz URELIECHTFWGAA-UHFFFAOYSA-N 0 2 366.160 4.341 20 5 FIBDLN COc1cc2nc(/C=C\c3ccc([N+](=O)[O-])c(O)c3)sc2cc1OC ZINC000498284698 1122684163 /nfs/dbraw/zinc/68/41/63/1122684163.db2.gz AJBAYGJNHISMFX-XQRVVYSFSA-N 0 2 358.375 4.098 20 5 FIBDLN O=C(Nc1ccc(OC2CCCC2)c(F)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000499255497 1123366606 /nfs/dbraw/zinc/36/66/06/1123366606.db2.gz WLLARPRLRMFPNO-UHFFFAOYSA-N 0 2 360.341 4.013 20 5 FIBDLN COc1ccc([C@@H]2CCCCCN2C(=O)c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000436674566 568276475 /nfs/dbraw/zinc/27/64/75/568276475.db2.gz QDXWVULOWFSAEL-SFHVURJKSA-N 0 2 370.405 4.067 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl ZINC000548518830 1084009835 /nfs/dbraw/zinc/00/98/35/1084009835.db2.gz VNODERHNVXDPNZ-GHMZBOCLSA-N 0 2 367.188 4.349 20 5 FIBDLN C[C@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])c1cc(F)c(Cl)cc1Cl ZINC000505133234 1088172124 /nfs/dbraw/zinc/17/21/24/1088172124.db2.gz BBVWSNCYLUHQKE-ZETCQYMHSA-N 0 2 373.167 4.237 20 5 FIBDLN Cc1ccc(-c2ncc(C(=O)Nc3ccc(O)c([N+](=O)[O-])c3)s2)c(C)c1 ZINC000614271965 1093321883 /nfs/dbraw/zinc/32/18/83/1093321883.db2.gz FJTBYJATLHBMRB-UHFFFAOYSA-N 0 2 369.402 4.293 20 5 FIBDLN CC1(c2cccc(Cl)c2)CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000436922794 1099436452 /nfs/dbraw/zinc/43/64/52/1099436452.db2.gz PXUSPAQMTTWHEB-UHFFFAOYSA-N 0 2 374.824 4.148 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1c2ccccc2Oc2ccccc21 ZINC000537769957 1103928156 /nfs/dbraw/zinc/92/81/56/1103928156.db2.gz GHNDOCSRSLZQDS-UHFFFAOYSA-N 0 2 362.341 4.177 20 5 FIBDLN CSc1ccc(C)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000539398805 1111549918 /nfs/dbraw/zinc/54/99/18/1111549918.db2.gz DGDYYWGIOUFVFR-UHFFFAOYSA-N 0 2 372.855 4.079 20 5 FIBDLN CC1(c2ccc(Cl)cc2)CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000571351301 1114458573 /nfs/dbraw/zinc/45/85/73/1114458573.db2.gz PPJAPPFTWMEKNQ-UHFFFAOYSA-N 0 2 374.824 4.148 20 5 FIBDLN O=[N+]([O-])c1ccc2oc(/C(Cl)=C\c3cc(O)ccc3[N+](=O)[O-])nc2c1 ZINC000157318888 1115086039 /nfs/dbraw/zinc/08/60/39/1115086039.db2.gz AYSWZICQFPVYPG-IZZDOVSWSA-N 0 2 361.697 4.087 20 5 FIBDLN O=C(NC[C@@H]1CCCC[C@@H]1c1ccccc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000456788002 1116218516 /nfs/dbraw/zinc/21/85/16/1116218516.db2.gz YBFJYYLYLNSDRJ-DOTOQJQBSA-N 0 2 354.406 4.004 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000534804172 1116239919 /nfs/dbraw/zinc/23/99/19/1116239919.db2.gz RFAXKZOYPZNMAP-OLZOCXBDSA-N 0 2 366.295 4.061 20 5 FIBDLN O=C(Nc1ccc(COC2CCCC2)cc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000498552750 1122876842 /nfs/dbraw/zinc/87/68/42/1122876842.db2.gz HVLXWMXGYVXEEV-UHFFFAOYSA-N 0 2 356.378 4.012 20 5 FIBDLN Cc1ccc(-c2cccc(CNC(=O)c3cc(O)ccc3[N+](=O)[O-])c2)cc1 ZINC000556912241 1123204075 /nfs/dbraw/zinc/20/40/75/1123204075.db2.gz PPTYWECQZWILMT-UHFFFAOYSA-N 0 2 362.385 4.206 20 5 FIBDLN O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(O)c([N+](=O)[O-])c1 ZINC000436632858 568099452 /nfs/dbraw/zinc/09/94/52/568099452.db2.gz DMUKSRISDWEXOC-UHFFFAOYSA-N 0 2 374.356 4.096 20 5 FIBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1C[C@H](c2ccccc2)[C@H]2CCCC[C@H]21 ZINC000436680355 568278861 /nfs/dbraw/zinc/27/88/61/568278861.db2.gz NZRRBKZEODJKPY-BHIYHBOVSA-N 0 2 366.417 4.099 20 5 FIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(COc2ccccc2)cc1 ZINC000216597726 1079608498 /nfs/dbraw/zinc/60/84/98/1079608498.db2.gz FXVYAQIANGYGJU-UHFFFAOYSA-N 0 2 364.357 4.132 20 5 FIBDLN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000120488467 1080131999 /nfs/dbraw/zinc/13/19/99/1080131999.db2.gz UJDKSXGHNKDGDZ-UHFFFAOYSA-N 0 2 367.235 4.072 20 5 FIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H]1C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000547862998 1080990790 /nfs/dbraw/zinc/99/07/90/1080990790.db2.gz MDYOPNPAOYJROL-STQMWFEESA-N 0 2 366.295 4.061 20 5 FIBDLN C[C@H](C(=O)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000391475834 1084608982 /nfs/dbraw/zinc/60/89/82/1084608982.db2.gz 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O=C(Nc1cc(Cl)cc(C(F)(F)F)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000326930175 1122251590 /nfs/dbraw/zinc/25/15/90/1122251590.db2.gz WWEPXGMODLTRAL-UHFFFAOYSA-N 0 2 360.675 4.225 20 5 FIBDLN O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(O)c([N+](=O)[O-])c1 ZINC000436635679 568200114 /nfs/dbraw/zinc/20/01/14/568200114.db2.gz QNKITLXYKJVOLD-UHFFFAOYSA-N 0 2 374.356 4.096 20 5 FIBDLN C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000436673396 568260510 /nfs/dbraw/zinc/26/05/10/568260510.db2.gz JYXSTWYGCAHJJH-SECBINFHSA-N 0 2 369.204 4.440 20 5 FIBDLN Cc1ccc(-c2cncc(F)c2)cc1NC(=O)c1ccc(O)c([N+](=O)[O-])c1 ZINC000436672323 568265570 /nfs/dbraw/zinc/26/55/70/568265570.db2.gz BTTHMGJZAKACNO-UHFFFAOYSA-N 0 2 367.336 4.062 20 5 FIBDLN Cc1sc(NC(=O)c2cccc(F)c2O)nc1-c1cccc([N+](=O)[O-])c1 ZINC001125316371 1080645517 /nfs/dbraw/zinc/64/55/17/1080645517.db2.gz PDPGMBFWGHWCKI-UHFFFAOYSA-N 0 2 373.365 4.124 20 5 FIBDLN O=[N+]([O-])c1cc(Nc2c(Cl)ccc(Br)c2O)ccc1O ZINC001210398956 1081358313 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4.099 20 5 FIBDLN