smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cccc2nc(/C=C\c3ccccc3)ccc21 ZINC000096792452 185114495 /nfs/dbraw/zinc/11/44/95/185114495.db2.gz BSFAPMSBIKOEBJ-KTKRTIGZSA-N 0 0 276.295 4.313 50 5 CIBARN CCCCOc1cc([N+](=O)[O-])cc(Cl)c1OC(C)C ZINC000261493866 190039905 /nfs/dbraw/zinc/03/99/05/190039905.db2.gz LANJVOJCUSJSSQ-UHFFFAOYSA-N 0 0 287.743 4.214 50 5 CIBARN Cc1cc(Oc2ccc(F)c(F)c2)c(F)cc1[N+](=O)[O-] ZINC000000066461 169524396 /nfs/dbraw/zinc/52/43/96/169524396.db2.gz SPWOQBVSJQRVDR-UHFFFAOYSA-N 0 0 283.205 4.113 50 5 CIBARN Cc1coc2c1cc1c3ccccc3c(=O)oc1c2C ZINC000000095371 169534586 /nfs/dbraw/zinc/53/45/86/169534586.db2.gz JEMXRPRUIFJJAC-UHFFFAOYSA-N 0 0 264.280 4.309 50 5 CIBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1 ZINC000000150528 169555024 /nfs/dbraw/zinc/55/50/24/169555024.db2.gz FMPQPRZPVWQOMC-UHFFFAOYSA-N 0 0 283.205 4.406 50 5 CIBARN COC(=O)c1c2ccccc2c(C)c2ccccc21 ZINC000000173337 169563608 /nfs/dbraw/zinc/56/36/08/169563608.db2.gz TWKLPBHLCIRZNZ-UHFFFAOYSA-N 0 0 250.297 4.088 50 5 CIBARN O=c1c2ccsc2c(Br)cc2ccccc21 ZINC000000173534 169563688 /nfs/dbraw/zinc/56/36/88/169563688.db2.gz JTYAUSWEFIWMHF-UHFFFAOYSA-N 0 0 291.169 4.177 50 5 CIBARN CCc1cccc(C)c1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000000300674 169602204 /nfs/dbraw/zinc/60/22/04/169602204.db2.gz QFCYPJMNHDHYEJ-UHFFFAOYSA-N 0 0 298.342 4.026 50 5 CIBARN O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000000444102 169642385 /nfs/dbraw/zinc/64/23/85/169642385.db2.gz UZKBAGUNURYRQE-UHFFFAOYSA-N 0 0 296.109 4.133 50 5 CIBARN CN(C)c1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C ZINC000096316049 256889263 /nfs/dbraw/zinc/88/92/63/256889263.db2.gz CSEDBTHSGFHQKE-UHFFFAOYSA-N 0 0 278.396 4.256 50 5 CIBARN O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000001392851 169699746 /nfs/dbraw/zinc/69/97/46/169699746.db2.gz VGJQBULWAVUUNC-UHFFFAOYSA-N 0 0 298.323 4.062 50 5 CIBARN CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000001448953 169706830 /nfs/dbraw/zinc/70/68/30/169706830.db2.gz NQVKNMMSJMBTSN-UHFFFAOYSA-N 0 0 281.746 4.411 50 5 CIBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000003159243 169862747 /nfs/dbraw/zinc/86/27/47/169862747.db2.gz RPHHOZAROZKTSI-UHFFFAOYSA-N 0 0 279.679 4.049 50 5 CIBARN C[C@H]1Cc2ccccc2N1Sc1ccc([N+](=O)[O-])cc1 ZINC000003188994 169866730 /nfs/dbraw/zinc/86/67/30/169866730.db2.gz SUVPYTDLXDOSFZ-NSHDSACASA-N 0 0 286.356 4.053 50 5 CIBARN O=C(CCC1CCCC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004155418 169938943 /nfs/dbraw/zinc/93/89/43/169938943.db2.gz DTLBGVDIBOBCHE-UHFFFAOYSA-N 0 0 296.754 4.157 50 5 CIBARN O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 ZINC000004706923 170002259 /nfs/dbraw/zinc/00/22/59/170002259.db2.gz BCPKCXZJGHINAN-UHFFFAOYSA-N 0 0 297.339 4.462 50 5 CIBARN Cc1ccc2oc3c(Cl)c(=O)c4ccccc4c-3nc2c1 ZINC000004776530 170015869 /nfs/dbraw/zinc/01/58/69/170015869.db2.gz YKOKEFWYRBTTCY-UHFFFAOYSA-N 0 0 295.725 4.408 50 5 CIBARN Cc1cc(Nc2ccc([N+](=O)[O-])cc2)nc2ccccc12 ZINC000004894793 170037316 /nfs/dbraw/zinc/03/73/16/170037316.db2.gz MRMRXDQZJKQKIS-UHFFFAOYSA-N 0 0 279.299 4.195 50 5 CIBARN Cc1ccc(NSc2ccccc2[N+](=O)[O-])c(C)c1 ZINC000004990239 170050643 /nfs/dbraw/zinc/05/06/43/170050643.db2.gz CKDOSPXHKOXEHN-UHFFFAOYSA-N 0 0 274.345 4.331 50 5 CIBARN CC[C@@H](C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] ZINC000005316952 170085134 /nfs/dbraw/zinc/08/51/34/170085134.db2.gz SPNQRCTZKIBOAX-SECBINFHSA-N 0 0 295.339 4.011 50 5 in-vitro CIBARN O=[N+]([O-])c1ccc(N[C@@H]2CCCc3ccccc32)cc1 ZINC000005637626 170122445 /nfs/dbraw/zinc/12/24/45/170122445.db2.gz DQIIKIBGTUBMGF-MRXNPFEDSA-N 0 0 268.316 4.084 50 5 CIBARN O=[N+]([O-])c1ccc(SCc2ccccc2F)cc1 ZINC000006336724 170193659 /nfs/dbraw/zinc/19/36/59/170193659.db2.gz FHTSTALAVZDBFY-UHFFFAOYSA-N 0 0 263.293 4.026 50 5 CIBARN O=[N+]([O-])c1ccc2[nH]c(C=Cc3ccc(Cl)cc3)nc2c1 ZINC000006445447 170202153 /nfs/dbraw/zinc/20/21/53/170202153.db2.gz CCEZORMUHXOROV-FPYGCLRLSA-N 0 0 299.717 4.295 50 5 CIBARN O=C(Oc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000007401591 170283072 /nfs/dbraw/zinc/28/30/72/170283072.db2.gz WWLDIPVJBJONGL-UHFFFAOYSA-N 0 0 299.307 4.029 50 5 CIBARN O=[N+]([O-])c1cnc(Oc2cc(Cl)cc(Cl)c2)s1 ZINC000008716890 170348756 /nfs/dbraw/zinc/34/87/56/170348756.db2.gz CLGHNPHIWANVBO-UHFFFAOYSA-N 0 0 291.115 4.150 50 5 CIBARN O=[N+]([O-])c1cnc(Oc2ccc(Cl)cc2Cl)s1 ZINC000008716889 170348876 /nfs/dbraw/zinc/34/88/76/170348876.db2.gz HKQPUSKWQSOXFZ-UHFFFAOYSA-N 0 0 291.115 4.150 50 5 CIBARN Cc1c2ccccc2nc(Cc2ccccc2)c1[N+](=O)[O-] ZINC000008747679 170353842 /nfs/dbraw/zinc/35/38/42/170353842.db2.gz WHTLDMYKTGVTAD-UHFFFAOYSA-N 0 0 278.311 4.042 50 5 CIBARN O=[N+]([O-])c1cccc(-c2cn3ccc4ccccc4c3n2)c1 ZINC000020436355 171202019 /nfs/dbraw/zinc/20/20/19/171202019.db2.gz AKVXKNMNQVYNNZ-UHFFFAOYSA-N 0 0 289.294 4.063 50 5 CIBARN Cc1cc2cc(-c3ccccc3)[nH]c2cc1[N+](=O)[O-] ZINC000035326918 172127831 /nfs/dbraw/zinc/12/78/31/172127831.db2.gz QMQDXBKRQROWMW-UHFFFAOYSA-N 0 0 252.273 4.052 50 5 CIBARN CC(C)N(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000040009437 174182439 /nfs/dbraw/zinc/18/24/39/174182439.db2.gz WCVOQJKMVSEHLR-UHFFFAOYSA-N 0 0 270.332 4.010 50 5 CIBARN O=[N+]([O-])c1ccc(Oc2ccnc3ccccc32)c(F)c1 ZINC000072242837 176349114 /nfs/dbraw/zinc/34/91/14/176349114.db2.gz WMZDHAYWFVZQJL-UHFFFAOYSA-N 0 0 284.246 4.074 50 5 CIBARN O=[N+]([O-])c1ccc(-c2ccc(F)c(Cl)c2)cc1 ZINC000074937840 176637825 /nfs/dbraw/zinc/63/78/25/176637825.db2.gz WWKOZBKPAFNDSX-UHFFFAOYSA-N 0 0 251.644 4.054 50 5 CIBARN Cc1nc2ccc(Br)cc2c2ccccc12 ZINC000000399946 261183245 /nfs/dbraw/zinc/18/32/45/261183245.db2.gz CWXCEQRKMHZGKJ-UHFFFAOYSA-N 0 0 272.145 4.459 50 5 CIBARN O=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000000153669 326789830 /nfs/dbraw/zinc/78/98/30/326789830.db2.gz TVVNZBSLUREFJN-UHFFFAOYSA-N 0 0 293.731 4.212 50 5 CIBARN C[C@@H](Nc1ccc([N+](=O)[O-])c2cccnc12)c1ccccc1 ZINC000003880716 566842979 /nfs/dbraw/zinc/84/29/79/566842979.db2.gz LEXODSIVFSHCKE-GFCCVEGCSA-N 0 0 293.326 4.316 50 5 CIBARN O=[N+]([O-])c1ccc2ccc3c4c(ccc1c24)ccc3[N+](=O)[O-] ZINC000002006399 566957901 /nfs/dbraw/zinc/95/79/01/566957901.db2.gz GUXACCKTQWVTLG-UHFFFAOYSA-N 0 0 292.250 4.400 50 5 in-vitro CIBARN CSc1ccccc1NC/C=C/c1ccc([N+](=O)[O-])o1 ZINC000002894108 567151960 /nfs/dbraw/zinc/15/19/60/567151960.db2.gz YPCNETOKXOGBHG-SNAWJCMRSA-N 0 0 290.344 4.035 50 5 CIBARN O=[N+]([O-])c1ccc(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003080656 567160243 /nfs/dbraw/zinc/16/02/43/567160243.db2.gz GBCBWIWWOJUPBF-ZPUQHVIOSA-N 0 0 296.282 4.230 50 5 CIBARN O=c1cc(-c2cccc(O)c2)oc2ccc3ccccc3c12 ZINC000000057891 567817094 /nfs/dbraw/zinc/81/70/94/567817094.db2.gz CUCBIKWZLVUBMC-UHFFFAOYSA-N 0 0 288.302 4.319 50 5 CIBARN Cc1cc(C)c2nc3c4ccccc4oc(=O)c3cc2c1 ZINC000000382990 567827989 /nfs/dbraw/zinc/82/79/89/567827989.db2.gz UFFDPQOABCKMGR-UHFFFAOYSA-N 0 0 275.307 4.111 50 5 CIBARN O=c1c2ccccc2cc(Br)c2ccccc21 ZINC000002163914 567844929 /nfs/dbraw/zinc/84/49/29/567844929.db2.gz WYAFINWXANSYGR-UHFFFAOYSA-N 0 0 285.140 4.116 50 5 in-vitro CIBARN O=[N+]([O-])c1ccc(Br)cc1Nc1ccccc1 ZINC000004523025 567869032 /nfs/dbraw/zinc/86/90/32/567869032.db2.gz VXYRBUVRDFHDGD-UHFFFAOYSA-N 0 0 293.120 4.101 50 5 CIBARN Brc1c2ccccc2nc2ccccc12 ZINC000034594976 567888846 /nfs/dbraw/zinc/88/88/46/567888846.db2.gz NNTFCRCMYKVMPU-UHFFFAOYSA-N 0 0 258.118 4.151 50 5 CIBARN O=[N+]([O-])c1ccccc1-c1nccc2c3ccccc3[nH]c21 ZINC000013587067 567892714 /nfs/dbraw/zinc/89/27/14/567892714.db2.gz MJEDJPFIVVQSGA-UHFFFAOYSA-N 0 0 289.294 4.291 50 5 CIBARN Cc1ccc(C(C)C)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000000045862 567905221 /nfs/dbraw/zinc/90/52/21/567905221.db2.gz DXRMZNXPPSUUQA-UHFFFAOYSA-N 0 0 299.326 4.246 50 5 CIBARN C[Si](C)(C)CCSCc1ccccc1[N+](=O)[O-] ZINC000725245545 567908159 /nfs/dbraw/zinc/90/81/59/567908159.db2.gz KAUZNESYLZCNJH-UHFFFAOYSA-N 0 0 269.442 4.166 50 5 CIBARN O=C(c1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000000091500 567908747 /nfs/dbraw/zinc/90/87/47/567908747.db2.gz STXDCKOYMZMNGQ-UHFFFAOYSA-N 0 0 296.109 4.133 50 5 CIBARN O=[N+]([O-])c1ccc(Oc2cc(Cl)cc(Cl)c2)nc1 ZINC000014216110 567915757 /nfs/dbraw/zinc/91/57/57/567915757.db2.gz GJZYRSOQAVZKNW-UHFFFAOYSA-N 0 0 285.086 4.089 50 5 CIBARN O=[N+]([O-])c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1 ZINC000000120514 567923347 /nfs/dbraw/zinc/92/33/47/567923347.db2.gz MULVMRGSRYVHBV-UHFFFAOYSA-N 0 0 297.232 4.193 50 5 CIBARN CC[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccccc1 ZINC000000457019 567930958 /nfs/dbraw/zinc/93/09/58/567930958.db2.gz VNRGPIULOCFUQM-AWEZNQCLSA-N 0 0 298.342 4.036 50 5 CIBARN O=[N+]([O-])/C=C/c1cccc(OCc2cccc(Cl)c2)c1 ZINC000000566239 567936519 /nfs/dbraw/zinc/93/65/19/567936519.db2.gz BDLXWMNGNNNXBK-BQYQJAHWSA-N 0 0 289.718 4.166 50 5 CIBARN O=[N+]([O-])c1ccc(-c2csc(-c3ccccc3)n2)cc1 ZINC000000495800 570283066 /nfs/dbraw/zinc/28/30/66/570283066.db2.gz UQYKDSOKZITXQC-UHFFFAOYSA-N 0 0 282.324 4.385 50 5 CIBARN O=[N+]([O-])c1ccc(-c2ccc(/C=C/c3ccncc3)o2)cc1 ZINC000015723378 570338122 /nfs/dbraw/zinc/33/81/22/570338122.db2.gz HVUPIHDPBOSAED-LZCJLJQNSA-N 0 0 292.294 4.420 50 5 CIBARN Cc1nc(Sc2ccc(Cl)cc2[N+](=O)[O-])oc1C ZINC000012787582 570395504 /nfs/dbraw/zinc/39/55/04/570395504.db2.gz XEOQZLIUHBPFBB-UHFFFAOYSA-N 0 0 284.724 4.004 50 5 CIBARN CC(C)(C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003779952 570400161 /nfs/dbraw/zinc/40/01/61/570400161.db2.gz AQAXLQNHEBQOJW-UHFFFAOYSA-N 0 0 298.342 4.145 50 5 CIBARN Cc1cc(N[C@@H]2c3ccccc3CC[C@H]2C)ncc1[N+](=O)[O-] ZINC000095977490 185051636 /nfs/dbraw/zinc/05/16/36/185051636.db2.gz YAVKOUVKTXSGBB-DIFFPNOSSA-N 0 0 297.358 4.034 50 5 CIBARN Cc1cc(N[C@H]2c3ccccc3CC[C@H]2C)ncc1[N+](=O)[O-] ZINC000095977491 185052471 /nfs/dbraw/zinc/05/24/71/185052471.db2.gz YAVKOUVKTXSGBB-PIGZYNQJSA-N 0 0 297.358 4.034 50 5 CIBARN O=[N+]([O-])c1cccc2ccc(/C=C\c3ccccc3)nc21 ZINC000096792262 185114309 /nfs/dbraw/zinc/11/43/09/185114309.db2.gz GYHBQUUUECIPGN-LUAWRHEFSA-N 0 0 276.295 4.313 50 5 CIBARN O=[N+]([O-])c1cccc(-c2cccc(C(F)(F)F)c2)c1 ZINC000085479074 179079520 /nfs/dbraw/zinc/07/95/20/179079520.db2.gz MNRHYFIIKHIWET-UHFFFAOYSA-N 0 0 267.206 4.281 50 5 CIBARN O=[N+]([O-])c1cccc(-c2cc(F)cc(Cl)c2)c1 ZINC000085476922 179079832 /nfs/dbraw/zinc/07/98/32/179079832.db2.gz YJFZOQWCPOYMGL-UHFFFAOYSA-N 0 0 251.644 4.054 50 5 CIBARN CCCCOc1ccc([N+](=O)[O-])c(Cl)c1Cl ZINC000261494055 190039560 /nfs/dbraw/zinc/03/95/60/190039560.db2.gz OSDRXCPXVVNTGC-UHFFFAOYSA-N 0 0 264.108 4.081 50 5 CIBARN Cc1cc(C)c(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(C)c1 ZINC000000123655 169544446 /nfs/dbraw/zinc/54/44/46/169544446.db2.gz CZUSKBBTXGEHMF-UHFFFAOYSA-N 0 0 298.342 4.081 50 5 CIBARN O=[N+]([O-])c1ccc(OCc2ccccc2)c2c1CCCC2 ZINC000000384065 169625555 /nfs/dbraw/zinc/62/55/55/169625555.db2.gz UZPIGKGEIQEMDJ-UHFFFAOYSA-N 0 0 283.327 4.053 50 5 CIBARN C[C@H]1CCc2cccc3c2N1c1ccc([N+](=O)[O-])cc1O3 ZINC000012417869 134683074 /nfs/dbraw/zinc/68/30/74/134683074.db2.gz PSAAZJBEIWJCHU-JTQLQIEISA-N 0 0 282.299 4.173 50 5 CIBARN O=C(Nc1cccc2ccccc21)c1ccc([N+](=O)[O-])s1 ZINC000001757698 169755199 /nfs/dbraw/zinc/75/51/99/169755199.db2.gz HSTJAKXFVVTXSZ-UHFFFAOYSA-N 0 0 298.323 4.062 50 5 CIBARN O=[N+]([O-])c1ccc(Nc2ccc(Cl)c(Cl)c2)nc1 ZINC000004738855 170008319 /nfs/dbraw/zinc/00/83/19/170008319.db2.gz CFGWKIBAWGZKAE-UHFFFAOYSA-N 0 0 284.102 4.040 50 5 CIBARN O=[N+]([O-])c1cccc2ccc(/C=C/c3cccc(F)c3)nc21 ZINC000004784271 170017309 /nfs/dbraw/zinc/01/73/09/170017309.db2.gz SUHYRCBRGQQKQB-VQHVLOKHSA-N 0 0 294.285 4.453 50 5 CIBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H](C)c1ccccc1 ZINC000004819655 170022842 /nfs/dbraw/zinc/02/28/42/170022842.db2.gz OCPONXPHHCUZPU-GFCCVEGCSA-N 0 0 298.342 4.036 50 5 CIBARN Cc1ccc(CNc2ccc([N+](=O)[O-])cc2C)c(C)c1 ZINC000004891849 170037009 /nfs/dbraw/zinc/03/70/09/170037009.db2.gz BDYAYHAKKOBUQU-UHFFFAOYSA-N 0 0 270.332 4.132 50 5 CIBARN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004949531 170044356 /nfs/dbraw/zinc/04/43/56/170044356.db2.gz GAGTYZVERGAYGR-UHFFFAOYSA-N 0 0 262.696 4.300 50 5 CIBARN O=[N+]([O-])c1cccc2nc(/C=C/c3ccc(F)cc3)ccc21 ZINC000005156057 170071568 /nfs/dbraw/zinc/07/15/68/170071568.db2.gz BSPYUJVUZXMVCD-RMKNXTFCSA-N 0 0 294.285 4.453 50 5 CIBARN C[C@@H]1Cc2ccccc2N1Sc1ccc([N+](=O)[O-])cc1 ZINC000005259094 170080835 /nfs/dbraw/zinc/08/08/35/170080835.db2.gz SUVPYTDLXDOSFZ-LLVKDONJSA-N 0 0 286.356 4.053 50 5 CIBARN Cc1cccc(C2=C([N+](=O)[O-])Sc3ccccc3N2)c1 ZINC000009775227 170385637 /nfs/dbraw/zinc/38/56/37/170385637.db2.gz IEIQCPQLXPUYSV-UHFFFAOYSA-N 0 0 284.340 4.116 50 5 CIBARN O=[N+]([O-])c1ccc(Oc2nc3ccccc3o2)c(Cl)c1 ZINC000040153359 174195000 /nfs/dbraw/zinc/19/50/00/174195000.db2.gz KYDJYXQPPFBHTR-UHFFFAOYSA-N 0 0 290.662 4.182 50 5 CIBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCCCC1 ZINC000003885695 260013470 /nfs/dbraw/zinc/01/34/70/260013470.db2.gz YSHMYXNNTXMCIJ-UHFFFAOYSA-N 0 0 288.269 4.358 50 5 CIBARN CCc1cccc(C)c1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000000513684 529159765 /nfs/dbraw/zinc/15/97/65/529159765.db2.gz OJRLQXMRJQGOKQ-UHFFFAOYSA-N 0 0 298.342 4.026 50 5 CIBARN O=[N+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl ZINC000002540139 567146854 /nfs/dbraw/zinc/14/68/54/567146854.db2.gz OCRFDZOBCZLPRB-UHFFFAOYSA-N 0 0 293.550 4.286 50 5 CIBARN Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000002857406 567152487 /nfs/dbraw/zinc/15/24/87/567152487.db2.gz MRIFHWHFLSCPAT-UHFFFAOYSA-N 0 0 263.680 4.349 50 5 CIBARN O=c1cc(-c2ccncc2)oc2c3ccccc3ccc12 ZINC000000009006 567816445 /nfs/dbraw/zinc/81/64/45/567816445.db2.gz LZCOBWKVDSSOBB-UHFFFAOYSA-N 0 0 273.291 4.008 50 5 in-vitro CIBARN O=C1C=CC(=O)N1c1ccc2ccc3cccc4ccc1c2c34 ZINC000000120631 567818725 /nfs/dbraw/zinc/81/87/25/567818725.db2.gz YXKWRQLPBHVBRP-UHFFFAOYSA-N 0 0 297.313 4.013 50 5 in-vitro CIBARN O=[N+]([O-])c1ccccc1Nc1ccc(Br)cc1 ZINC000073739878 567903414 /nfs/dbraw/zinc/90/34/14/567903414.db2.gz GMFUKKONFZISMI-UHFFFAOYSA-N 0 0 293.120 4.101 50 5 CIBARN CC[C@@H]1OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21 ZINC000000032795 567904659 /nfs/dbraw/zinc/90/46/59/567904659.db2.gz DOHZITNPBBDZMT-HNNXBMFYSA-N 0 0 282.299 4.154 50 5 CIBARN Cc1ccc(CSc2ccccc2[N+](=O)[O-])cc1 ZINC000000099606 567908706 /nfs/dbraw/zinc/90/87/06/567908706.db2.gz XQPVWKVFFNCFNM-UHFFFAOYSA-N 0 0 259.330 4.196 50 5 CIBARN O=[N+]([O-])c1cccnc1SCc1c(F)cccc1Cl ZINC000000139962 567923557 /nfs/dbraw/zinc/92/35/57/567923557.db2.gz ULGBVFZBGCEHNZ-UHFFFAOYSA-N 0 0 298.726 4.075 50 5 CIBARN Cc1cc(Nc2cccc([N+](=O)[O-])c2)nc2ccccc12 ZINC000000248682 567925692 /nfs/dbraw/zinc/92/56/92/567925692.db2.gz ZKLXUMBNBORXHQ-UHFFFAOYSA-N 0 0 279.299 4.195 50 5 CIBARN O=C(CC1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000317286 567926884 /nfs/dbraw/zinc/92/68/84/567926884.db2.gz DNOKALDPZLMVOC-UHFFFAOYSA-N 0 0 296.754 4.157 50 5 CIBARN Cc1cc2ccccn2c1Sc1ccccc1[N+](=O)[O-] ZINC000000348971 567926970 /nfs/dbraw/zinc/92/69/70/567926970.db2.gz UMXYBCTWAHWWAA-UHFFFAOYSA-N 0 0 284.340 4.307 50 5 CIBARN O=[N+]([O-])c1ccc2c(c1)C=Cc1ccccc1S2 ZINC000000347333 567926993 /nfs/dbraw/zinc/92/69/93/567926993.db2.gz QVIHSNOYAUDCAC-UHFFFAOYSA-N 0 0 255.298 4.230 50 5 CIBARN Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2[nH+]1 ZINC000004959729 567928000 /nfs/dbraw/zinc/92/80/00/567928000.db2.gz RMQVUOBQPYXCJD-UHFFFAOYSA-N 0 0 279.299 4.195 50 5 CIBARN CCCn1c2ccccc2c2nc3ccccc3nc21 ZINC000000441412 570271289 /nfs/dbraw/zinc/27/12/89/570271289.db2.gz SCWSDOZTDXPEKI-UHFFFAOYSA-N 0 0 261.328 4.148 50 5 CIBARN O=C(Nc1ccc([N+](=O)[O-])cc1)SCc1ccccc1 ZINC000005947158 570326184 /nfs/dbraw/zinc/32/61/84/570326184.db2.gz BCMYFEAYKMOAMC-UHFFFAOYSA-N 0 0 288.328 4.060 50 5 CIBARN O=[N+]([O-])c1cccc(-c2ccc(F)c(Cl)c2)c1 ZINC000085476892 179079914 /nfs/dbraw/zinc/07/99/14/179079914.db2.gz YRLWLQFWSYVFHE-UHFFFAOYSA-N 0 0 251.644 4.054 50 5 CIBARN CC(C)(C)[Si](C)(C)n1ccc2ccc([N+](=O)[O-])cc21 ZINC000261494110 190039627 /nfs/dbraw/zinc/03/96/27/190039627.db2.gz QDWOJYXCKAFENR-UHFFFAOYSA-N 0 0 276.412 4.403 50 5 CIBARN Cc1cc2nc3[nH]c4ccc(F)cc4c3nc2cc1C ZINC000000083975 169530292 /nfs/dbraw/zinc/53/02/92/169530292.db2.gz JSPOLDYTSDINFT-UHFFFAOYSA-N 0 0 265.291 4.020 50 5 CIBARN CC[C@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000000101777 169536490 /nfs/dbraw/zinc/53/64/90/169536490.db2.gz QFYDGFGBPLOSDT-LBPRGKRZSA-N 0 0 298.342 4.361 50 5 CIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCC1CCCCC1 ZINC000000312335 169605545 /nfs/dbraw/zinc/60/55/45/169605545.db2.gz ATTRSPLGYANCKY-UHFFFAOYSA-N 0 0 290.363 4.202 50 5 CIBARN CC(=O)Nc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C ZINC000000345899 169612884 /nfs/dbraw/zinc/61/28/84/169612884.db2.gz KZWMJAXVEUAQDW-UHFFFAOYSA-N 0 0 292.379 4.148 50 5 CIBARN Nc1ccc2c3ccccc3cc(Br)c2c1 ZINC000000396588 169629436 /nfs/dbraw/zinc/62/94/36/169629436.db2.gz MDDLIFAHAIJSLV-UHFFFAOYSA-N 0 0 272.145 4.338 50 5 CIBARN COC(=O)/C=C/c1c2ccccc2cc2ccccc21 ZINC000001591495 169720360 /nfs/dbraw/zinc/72/03/60/169720360.db2.gz VYQBJNASNJHPFC-ZHACJKMWSA-N 0 0 262.308 4.179 50 5 CIBARN O=[N+]([O-])c1ccccc1Oc1ccc(Br)cc1 ZINC000001718791 169749577 /nfs/dbraw/zinc/74/95/77/169749577.db2.gz SGZGUOHTKZAAQX-UHFFFAOYSA-N 0 0 294.104 4.150 50 5 CIBARN O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43 ZINC000001854513 169760422 /nfs/dbraw/zinc/76/04/22/169760422.db2.gz KTNUVDBUEAQUON-UHFFFAOYSA-N 0 0 292.250 4.400 50 5 in-vitro CIBARN COc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000004570886 169985604 /nfs/dbraw/zinc/98/56/04/169985604.db2.gz SJUKEYARWDQMAK-UHFFFAOYSA-N 0 0 278.695 4.000 50 5 CIBARN O=[N+]([O-])c1ccccc1/C=C\c1ccc2ccccc2n1 ZINC000004701208 170001491 /nfs/dbraw/zinc/00/14/91/170001491.db2.gz YHBUYTZJYLCAFX-BENRWUELSA-N 0 0 276.295 4.313 50 5 CIBARN Cc1nc2ccccc2nc1/C=C/c1cccc([N+](=O)[O-])c1 ZINC000004727437 170006758 /nfs/dbraw/zinc/00/67/58/170006758.db2.gz DIOHPLZJCYMZCF-MDZDMXLPSA-N 0 0 291.310 4.017 50 5 CIBARN C[C@H]1Oc2cc([N+](=O)[O-])cc3c2C1=Cc1ccccc1O3 ZINC000004770033 170013906 /nfs/dbraw/zinc/01/39/06/170013906.db2.gz SUTVTTIJQIIGKB-SECBINFHSA-N 0 0 281.267 4.022 50 5 CIBARN O=[N+]([O-])c1ccc(CSc2ccc3ccccc3n2)cc1 ZINC000005627330 170121344 /nfs/dbraw/zinc/12/13/44/170121344.db2.gz ZDXNOENYFKRCNJ-UHFFFAOYSA-N 0 0 296.351 4.435 50 5 CIBARN O=[N+]([O-])c1cccc2ccc(/C=C/c3cccs3)nc21 ZINC000006786518 170243552 /nfs/dbraw/zinc/24/35/52/170243552.db2.gz DEJVKQROELPKMJ-CMDGGOBGSA-N 0 0 282.324 4.375 50 5 CIBARN CSCc1ccc2sc3ccccc3c(=O)c2c1 ZINC000006850314 170249174 /nfs/dbraw/zinc/24/91/74/170249174.db2.gz AFJOTWRCPHFMPW-UHFFFAOYSA-N 0 0 272.394 4.278 50 5 CIBARN Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1Cl ZINC000008080478 170318229 /nfs/dbraw/zinc/31/82/29/170318229.db2.gz MABPISUKBWLZDE-UHFFFAOYSA-N 0 0 263.680 4.349 50 5 CIBARN Cc1nc(Sc2ccc([N+](=O)[O-])cc2Cl)oc1C ZINC000012734840 170506464 /nfs/dbraw/zinc/50/64/64/170506464.db2.gz HQBPWEGPRVZLFO-UHFFFAOYSA-N 0 0 284.724 4.004 50 5 CIBARN O=C(Nc1ccc([N+](=O)[O-])c2ccccc12)c1ccccc1 ZINC000044126036 175144148 /nfs/dbraw/zinc/14/41/48/175144148.db2.gz UQPBKBFGBZCEON-UHFFFAOYSA-N 0 0 292.294 4.000 50 5 CIBARN CCCCCOC(=O)CCCCCCCCC[N+](=O)[O-] ZINC000045068407 175300428 /nfs/dbraw/zinc/30/04/28/175300428.db2.gz DAKJQISGRJFJRZ-UHFFFAOYSA-N 0 0 287.400 4.117 50 5 CIBARN O=[N+]([O-])c1cccc(-c2cn3c4ccccc4sc3n2)c1 ZINC000001390340 566869114 /nfs/dbraw/zinc/86/91/14/566869114.db2.gz WUTCLFXGLBVBRQ-UHFFFAOYSA-N 0 0 295.323 4.124 50 5 CIBARN Nc1c(Br)c2ccccc2c2ccccc12 ZINC000000400157 566908807 /nfs/dbraw/zinc/90/88/07/566908807.db2.gz YPGMYQWDJNTPSA-UHFFFAOYSA-N 0 0 272.145 4.338 50 5 CIBARN c1csc(N=c2c3ccccc3oc3ccccc32)n1 ZINC000075280257 566939954 /nfs/dbraw/zinc/93/99/54/566939954.db2.gz NYENLRSVVAHFTF-UHFFFAOYSA-N 0 0 278.336 4.275 50 5 CIBARN Cc1ccc(NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(C)c1 ZINC000002156137 567056559 /nfs/dbraw/zinc/05/65/59/567056559.db2.gz IGJUWNXGHSZYBI-UHFFFAOYSA-N 0 0 299.330 4.164 50 5 CIBARN CC(C)(C)c1ccccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000071766358 567091544 /nfs/dbraw/zinc/09/15/44/567091544.db2.gz PGDFJZYOMYRGID-UHFFFAOYSA-N 0 0 272.304 4.080 50 5 CIBARN O=[N+]([O-])c1c(Cl)c(F)cc(C(F)(F)F)c1Cl ZINC000066323185 567113190 /nfs/dbraw/zinc/11/31/90/567113190.db2.gz REKUKXLXYLUJGT-UHFFFAOYSA-N 0 0 277.988 4.060 50 5 CIBARN C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1 ZINC000013427217 567118864 /nfs/dbraw/zinc/11/88/64/567118864.db2.gz DHBPWXUTKDFVKB-ZHACJKMWSA-N 0 0 279.299 4.032 50 5 CIBARN Cc1cc(Oc2ccccc2)c2cc([N+](=O)[O-])ccc2n1 ZINC000095347639 567129518 /nfs/dbraw/zinc/12/95/18/567129518.db2.gz UBNQYEGKLOFSCI-UHFFFAOYSA-N 0 0 280.283 4.244 50 5 CIBARN O=[N+]([O-])c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000059079955 567186554 /nfs/dbraw/zinc/18/65/54/567186554.db2.gz HACLFAIEXLKPGS-UHFFFAOYSA-N 0 0 299.204 4.286 50 5 CIBARN O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1S2 ZINC000004798535 567859202 /nfs/dbraw/zinc/85/92/02/567859202.db2.gz NAINMSQQJXGAKU-UHFFFAOYSA-N 0 0 261.327 4.211 50 5 CIBARN CC1(C)Cc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2O1 ZINC000002549995 567897181 /nfs/dbraw/zinc/89/71/81/567897181.db2.gz IZKKSDBAJLZDOU-UHFFFAOYSA-N 0 0 285.299 4.101 50 5 CIBARN O=[N+]([O-])c1ccc(F)cc1OCc1cccc2ccccc21 ZINC000006217969 567909455 /nfs/dbraw/zinc/90/94/55/567909455.db2.gz FPFQPCQRXRMSFO-UHFFFAOYSA-N 0 0 297.285 4.466 50 5 CIBARN CC[C@@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000000101774 567911205 /nfs/dbraw/zinc/91/12/05/567911205.db2.gz QFYDGFGBPLOSDT-GFCCVEGCSA-N 0 0 298.342 4.361 50 5 CIBARN Cc1cc([N+](=O)[O-])cnc1Sc1ccc(Cl)cc1 ZINC000000132719 567923511 /nfs/dbraw/zinc/92/35/11/567923511.db2.gz XFXPPXQPLVAEPB-UHFFFAOYSA-N 0 0 280.736 4.103 50 5 CIBARN O=[N+]([O-])c1ccc(Sc2ccccc2)c(Cl)c1 ZINC000000145431 567923522 /nfs/dbraw/zinc/92/35/22/567923522.db2.gz NMOHQMBOJLUYLP-UHFFFAOYSA-N 0 0 265.721 4.399 50 5 CIBARN CC[C@@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000272210 567926111 /nfs/dbraw/zinc/92/61/11/567926111.db2.gz HPZSMJWZKJBVGV-GFCCVEGCSA-N 0 0 298.342 4.361 50 5 CIBARN CC[C@@H](C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000302691 567926382 /nfs/dbraw/zinc/92/63/82/567926382.db2.gz PHFODEWVQNOQTN-GFCCVEGCSA-N 0 0 298.342 4.361 50 5 CIBARN Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C ZINC000000315265 567926842 /nfs/dbraw/zinc/92/68/42/567926842.db2.gz ZYTQGYSDMVPXDO-UHFFFAOYSA-N 0 0 289.718 4.096 50 5 CIBARN O=[N+]([O-])c1ccccc1CSc1cc2ccccc2[nH]1 ZINC000000480272 567938290 /nfs/dbraw/zinc/93/82/90/567938290.db2.gz IWSLFDVDBBSWMO-UHFFFAOYSA-N 0 0 284.340 4.368 50 5 CIBARN CC(C)n1c2ccc(F)cc2c2nc3ccccc3nc21 ZINC000000558749 567943146 /nfs/dbraw/zinc/94/31/46/567943146.db2.gz NRYIXRHWBGJHLE-UHFFFAOYSA-N 0 0 279.318 4.458 50 5 CIBARN c1ccc2c(c1)nc(N1CCCCC1)c1ccccc21 ZINC000035938052 570232986 /nfs/dbraw/zinc/23/29/86/570232986.db2.gz CRPZJMIZBLMWCK-UHFFFAOYSA-N 0 0 262.356 4.378 50 5 CIBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1 ZINC000004689080 570248791 /nfs/dbraw/zinc/24/87/91/570248791.db2.gz QWRKDFCYDCBANC-UHFFFAOYSA-N 0 0 292.294 4.000 50 5 CIBARN Cc1cc(C)c(C)c(COc2ccc([N+](=O)[O-])cc2)c1C ZINC000001022336 570323852 /nfs/dbraw/zinc/32/38/52/570323852.db2.gz QYXHGXSLFMKXBV-UHFFFAOYSA-N 0 0 285.343 4.407 50 5 CIBARN Cc1cc(Nc2ncc([N+](=O)[O-])s2)ccc1C(C)C ZINC000004054541 570331464 /nfs/dbraw/zinc/33/14/64/570331464.db2.gz STDOOCCJJWHTFW-UHFFFAOYSA-N 0 0 277.349 4.227 50 5 CIBARN O=[N+]([O-])/C=C/c1cccc(OCc2ccccc2Cl)c1 ZINC000000461733 570369845 /nfs/dbraw/zinc/36/98/45/570369845.db2.gz BNEPJXSEWPHLRA-CMDGGOBGSA-N 0 0 289.718 4.166 50 5 CIBARN Cc1cc(N[C@@H]2c3ccccc3CC[C@@H]2C)ncc1[N+](=O)[O-] ZINC000095977488 185052037 /nfs/dbraw/zinc/05/20/37/185052037.db2.gz YAVKOUVKTXSGBB-GTNSWQLSSA-N 0 0 297.358 4.034 50 5 CIBARN CC(C)(C)[Si](C)(C)n1ccc2c1cccc2[N+](=O)[O-] ZINC000261494207 190039661 /nfs/dbraw/zinc/03/96/61/190039661.db2.gz RWRSWSGYCYSLED-UHFFFAOYSA-N 0 0 276.412 4.403 50 5 CIBARN Cc1cc(Oc2ccc([N+](=O)[O-])cn2)cc(C)c1Cl ZINC000000166336 169560539 /nfs/dbraw/zinc/56/05/39/169560539.db2.gz BHEKIUZKSPJBGF-UHFFFAOYSA-N 0 0 278.695 4.052 50 5 CIBARN Cc1[nH]c2ccccc2c1[C@H](C[N+](=O)[O-])c1ccc(F)cc1 ZINC000000237841 169583006 /nfs/dbraw/zinc/58/30/06/169583006.db2.gz VKTPDGFOVWPNEV-OAHLLOKOSA-N 0 0 298.317 4.024 50 5 CIBARN O=[N+]([O-])c1ccc(Sc2cccc3cccnc32)cc1 ZINC000000282342 169596567 /nfs/dbraw/zinc/59/65/67/169596567.db2.gz GTGIKNIFMCNNKP-UHFFFAOYSA-N 0 0 282.324 4.294 50 5 CIBARN CC1(C)Cc2occ(-c3ccc([N+](=O)[O-])cc3)c2C(=O)C1 ZINC000000297382 169600438 /nfs/dbraw/zinc/60/04/38/169600438.db2.gz AHZMEEYHANHRGP-UHFFFAOYSA-N 0 0 285.299 4.010 50 5 CIBARN O=C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000000458956 169646208 /nfs/dbraw/zinc/64/62/08/169646208.db2.gz FNWMOVINSBBOQA-UHFFFAOYSA-N 0 0 296.109 4.133 50 5 CIBARN O=[N+]([O-])c1cccc2ccc(/C=C/c3ccccc3)nc21 ZINC000005155749 170071609 /nfs/dbraw/zinc/07/16/09/170071609.db2.gz GYHBQUUUECIPGN-PKNBQFBNSA-N 0 0 276.295 4.313 50 5 CIBARN O=[N+]([O-])c1cccc2nc(/C=C/c3cccs3)ccc21 ZINC000005156044 170071853 /nfs/dbraw/zinc/07/18/53/170071853.db2.gz IJAVQBLDNPPEPN-SOFGYWHQSA-N 0 0 282.324 4.375 50 5 CIBARN O=[N+]([O-])c1ccc(-c2csc3nc4ccccc4n23)cc1 ZINC000005298052 170084020 /nfs/dbraw/zinc/08/40/20/170084020.db2.gz HSMIPTHLDNYFKU-UHFFFAOYSA-N 0 0 295.323 4.124 50 5 CIBARN c1ccc2c(c1)nc1ccccc1c2Cc1ccncc1 ZINC000005422181 170097502 /nfs/dbraw/zinc/09/75/02/170097502.db2.gz UEEVOHOQPJRVIB-UHFFFAOYSA-N 0 0 270.335 4.374 50 5 CIBARN Cc1cc(C)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1 ZINC000005547419 170111598 /nfs/dbraw/zinc/11/15/98/170111598.db2.gz KKIKYZOHMRVYQD-UHFFFAOYSA-N 0 0 298.342 4.081 50 5 CIBARN C[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 ZINC000005919671 170155622 /nfs/dbraw/zinc/15/56/22/170155622.db2.gz FRDYKCBJBLZPEL-JTQLQIEISA-N 0 0 276.723 4.421 50 5 CIBARN c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 ZINC000006045684 170171594 /nfs/dbraw/zinc/17/15/94/170171594.db2.gz YYFQWQYYNSTAOU-UHFFFAOYSA-N 0 0 296.333 4.326 50 5 CIBARN Cc1ccc(Cl)c2c(=O)c3ccccc3sc12 ZINC000006070770 170174094 /nfs/dbraw/zinc/17/40/94/170174094.db2.gz CEZJUBYDGRMXGE-UHFFFAOYSA-N 0 0 260.745 4.377 50 5 CIBARN O=c1c2ccccc2cc(N2CCCCC2)c2ccccc21 ZINC000006942340 170257676 /nfs/dbraw/zinc/25/76/76/170257676.db2.gz 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Cc1ccc(-c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000061997381 567931894 /nfs/dbraw/zinc/93/18/94/567931894.db2.gz HEABCVOHLZEKSK-UHFFFAOYSA-N 0 0 292.132 4.333 50 5 CIBARN Cc1ccc([C@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000018185085 567940469 /nfs/dbraw/zinc/94/04/69/567940469.db2.gz IKLNRFOZCNGPHJ-ZDUSSCGKSA-N 0 0 299.326 4.130 50 5 CIBARN O=C(CCC1CCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000375602 570265968 /nfs/dbraw/zinc/26/59/68/570265968.db2.gz FHMFCWXUSSDEDX-UHFFFAOYSA-N 0 0 296.754 4.157 50 5 CIBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)cs2)cc1 ZINC000048640635 570298753 /nfs/dbraw/zinc/29/87/53/570298753.db2.gz HKDYAFOUJMMNGN-UHFFFAOYSA-N 0 0 282.324 4.385 50 5 CIBARN O=[N+]([O-])c1ccc(N2CCC[C@@H](Cc3ccccc3)C2)cc1 ZINC000004054403 570331444 /nfs/dbraw/zinc/33/14/44/570331444.db2.gz OHXSQASPXUFKGP-INIZCTEOSA-N 0 0 296.370 4.054 50 5 CIBARN Cc1ccc(Sc2ccccc2[N+](=O)[O-])c(C)c1 ZINC000218931712 570336555 /nfs/dbraw/zinc/33/65/55/570336555.db2.gz SHBWPKLGXVSPIP-UHFFFAOYSA-N 0 0 259.330 4.363 50 5 CIBARN O=[N+]([O-])c1ccc(-c2cc3cc(Cl)ccc3[nH]2)cc1 ZINC000001518020 570341625 /nfs/dbraw/zinc/34/16/25/570341625.db2.gz CJCWACVGANOCHA-UHFFFAOYSA-N 0 0 272.691 4.397 50 5 CIBARN CC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001853338 570355443 /nfs/dbraw/zinc/35/54/43/570355443.db2.gz RYENKYFYCRUUAC-UHFFFAOYSA-N 0 0 291.690 4.243 50 5 CIBARN COc1ccc2c3cc4c(C)c(C)oc4cc3oc(=O)c2c1 ZINC000000095383 570357153 /nfs/dbraw/zinc/35/71/53/570357153.db2.gz TWBJABNYMVLCFN-UHFFFAOYSA-N 0 0 294.306 4.318 50 5 CIBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)O[C@@H]1CCC[C@@H](C)C1 ZINC000002173683 570375200 /nfs/dbraw/zinc/37/52/00/570375200.db2.gz NGLISZQBNDOIMU-ZWNOBZJWSA-N 0 0 292.335 4.030 50 5 CIBARN O=[N+]([O-])c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000095830569 185029197 /nfs/dbraw/zinc/02/91/97/185029197.db2.gz CZHBFNBACUUBMG-UHFFFAOYSA-N 0 0 298.125 4.481 50 5 CIBARN Cc1ccc(CSc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000069813 169525365 /nfs/dbraw/zinc/52/53/65/169525365.db2.gz 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ZINC000006756615 170241345 /nfs/dbraw/zinc/24/13/45/170241345.db2.gz DATWKERKBGUBAK-FPYGCLRLSA-N 0 0 292.294 4.420 50 5 CIBARN O=[N+]([O-])c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000007366934 170279438 /nfs/dbraw/zinc/27/94/38/170279438.db2.gz XIQMWPFHUZOJIB-VMPITWQZSA-N 0 0 276.295 4.313 50 5 CIBARN Cc1ccc(-c2csc(-c3ccccn3)n2)cc1[N+](=O)[O-] ZINC000007889399 170306540 /nfs/dbraw/zinc/30/65/40/170306540.db2.gz DBNUHVOQRCGGKN-UHFFFAOYSA-N 0 0 297.339 4.089 50 5 CIBARN CCCCOC(=O)c1ccccc1-c1ccccc1[N+](=O)[O-] ZINC000008433936 170335930 /nfs/dbraw/zinc/33/59/30/170335930.db2.gz RXODCTJIOONCQY-UHFFFAOYSA-N 0 0 299.326 4.219 50 5 CIBARN O=[N+]([O-])c1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1 ZINC000008682928 170345239 /nfs/dbraw/zinc/34/52/39/170345239.db2.gz ZCEPBEJOXQFEHJ-UHFFFAOYSA-N 0 0 297.339 4.110 50 5 aggregator CIBARN CC[C@@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1 ZINC000022136456 171355035 /nfs/dbraw/zinc/35/50/35/171355035.db2.gz OYASVEXDLKFYPL-CYBMUJFWSA-N 0 0 291.738 4.206 50 5 CIBARN O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)s1 ZINC000004007510 336163018 /nfs/dbraw/zinc/16/30/18/336163018.db2.gz RNVKMGQEVCBOSL-BQYQJAHWSA-N 0 0 282.324 4.375 50 5 CIBARN O=[N+]([O-])c1cccc(-n2cc(-c3cccc(Cl)c3)cn2)c1 ZINC000001391946 566869914 /nfs/dbraw/zinc/86/99/14/566869914.db2.gz OLDNFUWBMPFPKE-UHFFFAOYSA-N 0 0 299.717 4.101 50 5 CIBARN c1ccc(N=c2c3ccccc3oc3ccccc32)nc1 ZINC000075279738 566941226 /nfs/dbraw/zinc/94/12/26/566941226.db2.gz RSYFPIKDYKRVLR-UHFFFAOYSA-N 0 0 272.307 4.213 50 5 CIBARN Cc1cc(SCc2ccccc2)c(F)cc1[N+](=O)[O-] ZINC000238855987 567006398 /nfs/dbraw/zinc/00/63/98/567006398.db2.gz ULEFRBQGAPHKMZ-UHFFFAOYSA-N 0 0 277.320 4.335 50 5 CIBARN COc1ccc2[nH]c3ccc(OC)cc3c(=S)c2c1 ZINC000095642808 567091234 /nfs/dbraw/zinc/09/12/34/567091234.db2.gz GFIXPCWJIJDTNV-UHFFFAOYSA-N 0 0 271.341 4.068 50 5 CIBARN O=[N+]([O-])c1cc(-c2ccccc2)ccc1Br ZINC000002567939 567147959 /nfs/dbraw/zinc/14/79/59/567147959.db2.gz NVBGNJFLYDTGTN-UHFFFAOYSA-N 0 0 278.105 4.024 50 5 CIBARN O=[N+]([O-])c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000003995894 567182445 /nfs/dbraw/zinc/18/24/45/567182445.db2.gz KGJYJYQWAMPKER-UHFFFAOYSA-N 0 0 257.333 4.063 50 5 CIBARN Cc1nc2ccc(Cl)cc2c2c(N)c3ccccc3n21 ZINC000000235485 567822474 /nfs/dbraw/zinc/82/24/74/567822474.db2.gz QKKJKLGKPSXKAB-UHFFFAOYSA-N 0 0 281.746 4.185 50 5 CIBARN CCn1c2nc3ccccc3nc2c2cccc(C)c21 ZINC000000530519 567833214 /nfs/dbraw/zinc/83/32/14/567833214.db2.gz AORNPBIXKYQYRF-UHFFFAOYSA-N 0 0 261.328 4.066 50 5 CIBARN Nc1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34 ZINC000003098865 567851402 /nfs/dbraw/zinc/85/14/02/567851402.db2.gz WGVCNGPAJHVJKK-UHFFFAOYSA-N 0 0 262.268 4.074 50 5 CIBARN CCOc1ccc2oc3c(oc(=O)c4ccccc34)c2c1 ZINC000019941813 567880227 /nfs/dbraw/zinc/88/02/27/567880227.db2.gz KMPNUPZKTPHFNR-UHFFFAOYSA-N 0 0 280.279 4.091 50 5 CIBARN c1coc(-c2nnc3c4ccccc4c4ccccc4n23)c1 ZINC000000033579 567904402 /nfs/dbraw/zinc/90/44/02/567904402.db2.gz KMMMXKBCHSNPKO-UHFFFAOYSA-N 0 0 285.306 4.296 50 5 CIBARN 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O=[N+]([O-])c1ccc2nc(/C=C/c3ccccc3)ccc2c1 ZINC000141099434 567197339 /nfs/dbraw/zinc/19/73/39/567197339.db2.gz OMMUBFAYUSMXPE-SOFGYWHQSA-N 0 0 276.295 4.313 50 5 CIBARN CCOC(=O)c1cnc2c3ccccc3ccc2c1Cl ZINC000000140162 567820045 /nfs/dbraw/zinc/82/00/45/567820045.db2.gz OUVDIUPLVZVEEN-UHFFFAOYSA-N 0 0 285.730 4.218 50 5 CIBARN O=[N+]([O-])/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000000473282 567832002 /nfs/dbraw/zinc/83/20/02/567832002.db2.gz STRNVRUGFFAPAX-VOTSOKGWSA-N 0 0 283.205 4.213 50 5 CIBARN Cc1c(C(F)(F)F)cc(Cl)c(Cl)c1[N+](=O)[O-] ZINC000002540239 567847868 /nfs/dbraw/zinc/84/78/68/567847868.db2.gz IBRWCYHTODRXJR-UHFFFAOYSA-N 0 0 274.025 4.229 50 5 in-vitro CIBARN Cc1ccc(Sc2ccc(/C=C/[N+](=O)[O-])cc2)cc1 ZINC000002858192 567849931 /nfs/dbraw/zinc/84/99/31/567849931.db2.gz PHDCEKHEFCWZCJ-ZHACJKMWSA-N 0 0 271.341 4.394 50 5 CIBARN C[C@@H](Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1 ZINC000004558205 567869912 /nfs/dbraw/zinc/86/99/12/567869912.db2.gz DFVLXAXLUYTDNQ-SNVBAGLBSA-N 0 0 276.723 4.421 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/nfs/dbraw/zinc/81/13/02/326811302.db2.gz KSXIUXVHNPTJES-LBPRGKRZSA-N 0 0 278.352 4.058 50 5 CIBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cccc2Cl)nc1 ZINC000000166328 567924100 /nfs/dbraw/zinc/92/41/00/567924100.db2.gz LMGMSVKQUZLLKK-UHFFFAOYSA-N 0 0 285.086 4.089 50 5 CIBARN O=c1[nH]c2c(F)cccc2c2c3cc(F)ccc3sc21 ZINC000034402285 566850849 /nfs/dbraw/zinc/85/08/49/566850849.db2.gz NTKQVQXARMPYOY-UHFFFAOYSA-N 0 0 287.290 4.174 50 5 CIBARN O=C(Nc1ccc2ccccc2c1[N+](=O)[O-])c1cccs1 ZINC000075279075 566940391 /nfs/dbraw/zinc/94/03/91/566940391.db2.gz DSOKLJMMRMPFIT-UHFFFAOYSA-N 0 0 298.323 4.062 50 5 CIBARN O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3)n2)cc1 ZINC000017178130 567035104 /nfs/dbraw/zinc/03/51/04/567035104.db2.gz XOHRNJAWXPLJHA-UHFFFAOYSA-N 0 0 297.339 4.462 50 5 CIBARN Cc1ccc2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000013132750 567116023 /nfs/dbraw/zinc/11/60/23/567116023.db2.gz RUAWVULWPTYWLK-UHFFFAOYSA-N 0 0 299.355 4.072 50 5 CIBARN O=[N+]([O-])c1ccc(-c2cn3ccc4ccccc4c3n2)cc1 ZINC000002475999 567146508 /nfs/dbraw/zinc/14/65/08/567146508.db2.gz GJSSHAICDVKMOW-UHFFFAOYSA-N 0 0 289.294 4.063 50 5 CIBARN O=c1cc(C=Cc2ccc([N+](=O)[O-])cc2)c2ccccc2[nH]1 ZINC000230149544 567158692 /nfs/dbraw/zinc/15/86/92/567158692.db2.gz ZAGGUTDKIGQHKI-YVMONPNESA-N 0 0 292.294 4.019 50 5 CIBARN CC(C)(C)c1ccc(Oc2ccc(C=O)cc2[N+](=O)[O-])cc1 ZINC000003267923 567165574 /nfs/dbraw/zinc/16/55/74/567165574.db2.gz VUZJGTKCIXGAGD-UHFFFAOYSA-N 0 0 299.326 4.497 50 5 CIBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCc1ccccc1 ZINC000059464163 567192808 /nfs/dbraw/zinc/19/28/08/567192808.db2.gz JNIYURKCAKELEV-UHFFFAOYSA-N 0 0 297.232 4.193 50 5 CIBARN CCO[C@H]1OC(=O)c2cccc3ccc4cccc1c4c32 ZINC000000338840 567825580 /nfs/dbraw/zinc/82/55/80/567825580.db2.gz WTBSEAHVWKKDFA-SFHVURJKSA-N 0 0 278.307 4.199 50 5 CIBARN O=c1c2ccccc2sc2ccc(Br)cc21 ZINC000003905670 567854802 /nfs/dbraw/zinc/85/48/02/567854802.db2.gz XOYDXFFMXDJBQU-UHFFFAOYSA-N 0 0 291.169 4.177 50 5 CIBARN O=c1c2ccccc2sc2ccc(C(F)(F)F)cc21 ZINC000004128404 567855339 /nfs/dbraw/zinc/85/53/39/567855339.db2.gz NEWRXGDGZGIHIS-UHFFFAOYSA-N 0 0 280.270 4.434 50 5 in-vitro CIBARN CCCC[C@H](CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004598960 567891722 /nfs/dbraw/zinc/89/17/22/567891722.db2.gz UOHWKBGPRNCCIX-JTQLQIEISA-N 0 0 298.770 4.403 50 5 CIBARN Cc1cc([N+](=O)[O-])cc2nc(-c3ccccc3Cl)oc21 ZINC000073639426 567902875 /nfs/dbraw/zinc/90/28/75/567902875.db2.gz WBSVZXHBUALJGU-UHFFFAOYSA-N 0 0 288.690 4.365 50 5 CIBARN CC(C)([C@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-] ZINC000000134758 567923513 /nfs/dbraw/zinc/92/35/13/567923513.db2.gz VEXAKCOKTKNMLZ-MRXNPFEDSA-N 0 0 297.354 4.099 50 5 CIBARN CCCc1ccc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000149017 567923574 /nfs/dbraw/zinc/92/35/74/567923574.db2.gz YPPLKZXQEFSETD-UHFFFAOYSA-N 0 0 299.326 4.075 50 5 CIBARN CCc1ccc2c(c1)c1nc3ccccc3nc1n2CC ZINC000000202918 567924935 /nfs/dbraw/zinc/92/49/35/567924935.db2.gz BVBRQDWFTMVEEK-UHFFFAOYSA-N 0 0 275.355 4.320 50 5 CIBARN Cc1c(N)c(C(C)(C)C)cc(C(C)(C)C)c1[N+](=O)[O-] ZINC000000345638 567927053 /nfs/dbraw/zinc/92/70/53/567927053.db2.gz AMLKJAAAGCIJAW-UHFFFAOYSA-N 0 0 264.369 4.080 50 5 CIBARN O=[N+]([O-])c1ccc2nc(-c3cccc(Cl)c3)oc2c1 ZINC000061997446 567931678 /nfs/dbraw/zinc/93/16/78/567931678.db2.gz WDBBIZZWQDUZOM-UHFFFAOYSA-N 0 0 274.663 4.056 50 5 CIBARN CCCn1c2nc3ccccc3nc2c2cccc(C)c21 ZINC000000532284 567942553 /nfs/dbraw/zinc/94/25/53/567942553.db2.gz NSVUFXYMAGEMKS-UHFFFAOYSA-N 0 0 275.355 4.456 50 5 CIBARN Cc1coc2cc3oc(=O)c4ccccc4c3c(C)c12 ZINC000004540364 570224650 /nfs/dbraw/zinc/22/46/50/570224650.db2.gz BJRDDXGUURGBNG-UHFFFAOYSA-N 0 0 264.280 4.309 50 5 CIBARN O=[N+]([O-])c1cccc(Nc2nc3cc(Cl)ccc3o2)c1 ZINC000012540703 570327399 /nfs/dbraw/zinc/32/73/99/570327399.db2.gz LCWAQOKUHORSBB-UHFFFAOYSA-N 0 0 289.678 4.133 50 5 CIBARN c1ccc(-c2cnc3cc4ccccc4cc3n2)cc1 ZINC000000007037 169505186 /nfs/dbraw/zinc/50/51/86/169505186.db2.gz NZFXNLXEQRQPJT-UHFFFAOYSA-N 0 0 256.308 4.450 50 5 CIBARN Cc1nc2c(ccc3c2cccc3[N+](=O)[O-])c(C)c1C ZINC000000036750 169512293 /nfs/dbraw/zinc/51/22/93/169512293.db2.gz LZXHAAAQEFCVIP-UHFFFAOYSA-N 0 0 266.300 4.221 50 5 CIBARN CC(C)(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000038461 169513287 /nfs/dbraw/zinc/51/32/87/169513287.db2.gz TUGFWDWVBRVGMG-UHFFFAOYSA-N 0 0 299.326 4.112 50 5 CIBARN O=c1cc(-c2ccccc2)c2ccc3c(O)cccc3c2o1 ZINC000000095648 169534507 /nfs/dbraw/zinc/53/45/07/169534507.db2.gz GCLKINTZGHUHSF-UHFFFAOYSA-N 0 0 288.302 4.319 50 5 CIBARN O=C(Nc1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000000101942 169536313 /nfs/dbraw/zinc/53/63/13/169536313.db2.gz WADWBDZCGDVJAS-UHFFFAOYSA-N 0 0 292.294 4.000 50 5 CIBARN O=[N+]([O-])c1ccc(-c2csc(-c3ccsc3)n2)cc1 ZINC000000109432 169538951 /nfs/dbraw/zinc/53/89/51/169538951.db2.gz YBPPTKWUUTZYLS-UHFFFAOYSA-N 0 0 288.353 4.447 50 5 CIBARN Cc1ccc2cc3c(nc2c1C)c1ccccc1oc3=O ZINC000000382989 169624425 /nfs/dbraw/zinc/62/44/25/169624425.db2.gz HDGDYGGJZKRTDD-UHFFFAOYSA-N 0 0 275.307 4.111 50 5 CIBARN O=c1c(Cl)c2oc3ccccc3nc-2c2ccccc12 ZINC000004037676 184529988 /nfs/dbraw/zinc/52/99/88/184529988.db2.gz AGYLQHFTGWKECH-UHFFFAOYSA-N 0 0 281.698 4.099 50 5 CIBARN Cc1cc(Nc2ccccc2[N+](=O)[O-])nc2ccccc12 ZINC000004083156 184531049 /nfs/dbraw/zinc/53/10/49/184531049.db2.gz LCNRBCIQBAFLBP-UHFFFAOYSA-N 0 0 279.299 4.195 50 5 aggregator CIBARN Cc1c2cc([N+](=O)[O-])ccc2[nH]c1-c1ccccc1 ZINC000071771542 184575694 /nfs/dbraw/zinc/57/56/94/184575694.db2.gz RNKHLJNPVYRZJJ-UHFFFAOYSA-N 0 0 252.273 4.052 50 5 CIBARN C=CC(=O)OCc1c2ccccc2cc2ccccc21 ZINC000002526539 169802312 /nfs/dbraw/zinc/80/23/12/169802312.db2.gz IPLSGZRALKDNRS-UHFFFAOYSA-N 0 0 262.308 4.222 50 5 CIBARN Cn1c2nc3ccccc3c-2nc2cc3ccccc3cc21 ZINC000003897863 169922220 /nfs/dbraw/zinc/92/22/20/169922220.db2.gz CEUJFAALACSJBF-UHFFFAOYSA-N 0 0 283.334 4.380 50 5 CIBARN Cc1ccc(SC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004652778 169993827 /nfs/dbraw/zinc/99/38/27/169993827.db2.gz CQNCHMCNNGOQAE-UHFFFAOYSA-N 0 0 288.328 4.227 50 5 CIBARN Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)c([N+](=O)[O-])c1 ZINC000004689109 169999160 /nfs/dbraw/zinc/99/91/60/169999160.db2.gz RBMZPOBNUTWRFA-UHFFFAOYSA-N 0 0 298.342 4.279 50 5 CIBARN O=[N+]([O-])c1ccccc1/C=C/c1ccc2cccc(O)c2n1 ZINC000004754638 170012075 /nfs/dbraw/zinc/01/20/75/170012075.db2.gz WNBSMQUQEBQBSR-CSKARUKUSA-N 0 0 292.294 4.019 50 5 CIBARN C/C(=C\c1ccc2oc3ccccc3c2c1)[N+](=O)[O-] ZINC000004783910 170016003 /nfs/dbraw/zinc/01/60/03/170016003.db2.gz HJZAYNORFNQLDP-CSKARUKUSA-N 0 0 253.257 4.224 50 5 CIBARN C=CSc1sc(Cl)c(N(CC)CC)c1[N+](=O)[O-] ZINC000004993835 170051602 /nfs/dbraw/zinc/05/16/02/170051602.db2.gz LINRJQXYQHMTQH-UHFFFAOYSA-N 0 0 292.813 4.392 50 5 CIBARN O=[N+]([O-])c1cccc(-c2nc3cccc4cccc([nH]2)c43)c1 ZINC000005041158 170059909 /nfs/dbraw/zinc/05/99/09/170059909.db2.gz ZWPTWVPEFRTZEP-UHFFFAOYSA-N 0 0 289.294 4.291 50 5 CIBARN C/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1 ZINC000006013710 170168406 /nfs/dbraw/zinc/16/84/06/170168406.db2.gz DHBPWXUTKDFVKB-KHPPLWFESA-N 0 0 279.299 4.032 50 5 CIBARN O=[N+]([O-])c1cccnc1Oc1cc(Cl)cc(Cl)c1 ZINC000007186902 170270464 /nfs/dbraw/zinc/27/04/64/170270464.db2.gz XPUZCSJPDJGOBU-UHFFFAOYSA-N 0 0 285.086 4.089 50 5 CIBARN O=[N+]([O-])c1ccc2nc(/C=C/c3cccc(O)c3)sc2c1 ZINC000007784904 170302603 /nfs/dbraw/zinc/30/26/03/170302603.db2.gz NWOALUGVNPYEAS-QPJJXVBHSA-N 0 0 298.323 4.081 50 5 CIBARN CC[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1 ZINC000022136457 171355129 /nfs/dbraw/zinc/35/51/29/171355129.db2.gz OYASVEXDLKFYPL-ZDUSSCGKSA-N 0 0 291.738 4.206 50 5 CIBARN Cc1ccc([C@@H](Nc2ccccc2[N+](=O)[O-])C2CC2)cc1 ZINC000025500020 171459120 /nfs/dbraw/zinc/45/91/20/171459120.db2.gz XOJIKVQLERGBRV-QGZVFWFLSA-N 0 0 282.343 4.466 50 5 CIBARN O=[N+]([O-])c1cc(Br)ccc1Nc1ccccc1 ZINC000039232970 174166873 /nfs/dbraw/zinc/16/68/73/174166873.db2.gz YYBRRJVPEFDOOE-UHFFFAOYSA-N 0 0 293.120 4.101 50 5 CIBARN Cc1c(CSc2ncccc2Cl)cccc1[N+](=O)[O-] ZINC000040127849 174194205 /nfs/dbraw/zinc/19/42/05/174194205.db2.gz SQNULXXDFFORCG-UHFFFAOYSA-N 0 0 294.763 4.244 50 5 CIBARN O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)cs2)c1 ZINC000048640646 175440874 /nfs/dbraw/zinc/44/08/74/175440874.db2.gz MGZHPLBTZVVENQ-UHFFFAOYSA-N 0 0 282.324 4.385 50 5 CIBARN O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl ZINC000001706140 566947509 /nfs/dbraw/zinc/94/75/09/566947509.db2.gz XQTLDIFVVHJORV-UHFFFAOYSA-N 0 0 260.891 4.208 50 5 endogenous,in-man CIBARN c1ccc2c(c1)c1ccccc1c1nc3ncccc3nc21 ZINC000000306478 566963797 /nfs/dbraw/zinc/96/37/97/566963797.db2.gz BPTMJVMGNWIWDV-UHFFFAOYSA-N 0 0 281.318 4.484 50 5 CIBARN O=[N+]([O-])c1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1 ZINC000016940646 567026767 /nfs/dbraw/zinc/02/67/67/567026767.db2.gz ZDMHTKDTGPXJJV-UHFFFAOYSA-N 0 0 298.323 4.091 50 5 CIBARN O=[N+]([O-])c1ccc(SC(Cl)(Cl)Cl)cc1 ZINC000002164947 567062910 /nfs/dbraw/zinc/06/29/10/567062910.db2.gz PBCJPHDFBOPCHJ-UHFFFAOYSA-N 0 0 272.540 4.015 50 5 CIBARN CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(C)cc2)s1 ZINC000161293658 567066030 /nfs/dbraw/zinc/06/60/30/567066030.db2.gz 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BHXHQTVWYLEETE-UHFFFAOYSA-N 0 0 250.253 4.001 50 5 CIBARN O=[N+]([O-])/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000000463455 567831494 /nfs/dbraw/zinc/83/14/94/567831494.db2.gz MBJQESWKYNPHIO-MDZDMXLPSA-N 0 0 296.301 4.076 50 5 CIBARN c1ccc2c(c1)[nH]c1nc3cc4ccccc4cc3nc21 ZINC000001243721 567836404 /nfs/dbraw/zinc/83/64/04/567836404.db2.gz QJTQJHWPLZIMPE-UHFFFAOYSA-N 0 0 269.307 4.418 50 5 CIBARN Cc1cccc(Nc2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000004321501 567860997 /nfs/dbraw/zinc/86/09/97/567860997.db2.gz DJUHWVUQALEUEG-UHFFFAOYSA-N 0 0 262.696 4.300 50 5 CIBARN O=[N+]([O-])c1ccccc1/C=C\c1ccnc2ccccc12 ZINC000033297563 567906902 /nfs/dbraw/zinc/90/69/02/567906902.db2.gz JCTWQKKUUAMKTM-KTKRTIGZSA-N 0 0 276.295 4.313 50 5 CIBARN Cc1[nH]c2ccccc2c1[C@@H](C[N+](=O)[O-])c1ccc(F)cc1 ZINC000000237837 567925423 /nfs/dbraw/zinc/92/54/23/567925423.db2.gz VKTPDGFOVWPNEV-HNNXBMFYSA-N 0 0 298.317 4.024 50 5 CIBARN O=[N+]([O-])c1ccccc1/C=C/c1ccnc2ccccc12 ZINC000000265853 567925633 /nfs/dbraw/zinc/92/56/33/567925633.db2.gz JCTWQKKUUAMKTM-MDZDMXLPSA-N 0 0 276.295 4.313 50 5 CIBARN Cc1[nH]c2ccccc2c1[C@H](C[N+](=O)[O-])c1ccc(C)cc1 ZINC000000255287 567925721 /nfs/dbraw/zinc/92/57/21/567925721.db2.gz HIYZMZAJJFZTGD-MRXNPFEDSA-N 0 0 294.354 4.193 50 5 CIBARN O=[N+]([O-])c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 ZINC000000263622 567925787 /nfs/dbraw/zinc/92/57/87/567925787.db2.gz CTBHCEMIKHAGFG-UHFFFAOYSA-N 0 0 274.663 4.056 50 5 CIBARN O=C(Sc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-] ZINC000000458763 567930971 /nfs/dbraw/zinc/93/09/71/567930971.db2.gz KBEKOPPJHODHMN-UHFFFAOYSA-N 0 0 293.731 4.181 50 5 CIBARN CCCCSc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000001737138 567932239 /nfs/dbraw/zinc/93/22/39/567932239.db2.gz IGRDOVMPHJIFLN-UHFFFAOYSA-N 0 0 268.363 4.097 50 5 CIBARN O=[N+]([O-])c1cc(F)ccc1N1CCC[C@@H]1c1ccsc1 ZINC000048303702 567946411 /nfs/dbraw/zinc/94/64/11/567946411.db2.gz UIMFDLWFFJANMG-GFCCVEGCSA-N 0 0 292.335 4.137 50 5 CIBARN CCCCCC(=O)Nc1ccc2ccccc2c1[N+](=O)[O-] ZINC000004666300 570247381 /nfs/dbraw/zinc/24/73/81/570247381.db2.gz QCCGZYOSUQFDFO-UHFFFAOYSA-N 0 0 286.331 4.267 50 5 CIBARN O=[N+]([O-])c1ccc(Nc2cccc(OC3CCCC3)c2)nc1 ZINC000012527425 570327102 /nfs/dbraw/zinc/32/71/02/570327102.db2.gz LGIYJWDCRNDIJA-UHFFFAOYSA-N 0 0 299.330 4.055 50 5 CIBARN O=[N+]([O-])/C(=C/c1ccccc1)Sc1ccccc1 ZINC000006343902 570353418 /nfs/dbraw/zinc/35/34/18/570353418.db2.gz GZMJOGWZONIZFF-KAMYIIQDSA-N 0 0 257.314 4.054 50 5 CIBARN O=C(OC1CCCC1)c1cc2ccccc2c2cccnc12 ZINC000095949567 185038955 /nfs/dbraw/zinc/03/89/55/185038955.db2.gz LIFIGMYSYRWQFU-UHFFFAOYSA-N 0 0 291.350 4.487 50 5 CIBARN O=[N+]([O-])c1cccc2ccc(/C=C\c3ccsc3)nc21 ZINC000096792271 185114312 /nfs/dbraw/zinc/11/43/12/185114312.db2.gz IXEUCRAHYITYJQ-XQRVVYSFSA-N 0 0 282.324 4.375 50 5 CIBARN O=[N+]([O-])c1cccc2ccc(/C=C\c3cccc(O)c3)nc21 ZINC000096792267 185115036 /nfs/dbraw/zinc/11/50/36/185115036.db2.gz PHYVMZBVVWBIPN-CLFYSBASSA-N 0 0 292.294 4.019 50 5 CIBARN Cc1ccc(-c2nc3cc(Cl)cc([N+](=O)[O-])c3o2)cc1 ZINC000085345194 179028089 /nfs/dbraw/zinc/02/80/89/179028089.db2.gz GFBZWRDRCFQWCA-UHFFFAOYSA-N 0 0 288.690 4.365 50 5 CIBARN O=[N+]([O-])c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12 ZINC000000055199 169519917 /nfs/dbraw/zinc/51/99/17/169519917.db2.gz VYNABXPWCQGLHT-UHFFFAOYSA-N 0 0 299.289 4.339 50 5 CIBARN Cc1c2ccccc2[nH]c1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000000063317 169523138 /nfs/dbraw/zinc/52/31/38/169523138.db2.gz AYLULJAOPXCCEW-UHFFFAOYSA-N 0 0 266.300 4.360 50 5 CIBARN O=[N+]([O-])c1ccc(-c2cn3c4ccccc4sc3n2)cc1 ZINC000000179045 169565635 /nfs/dbraw/zinc/56/56/35/169565635.db2.gz IHZHTMDQLGOMKV-UHFFFAOYSA-N 0 0 295.323 4.124 50 5 CIBARN O=C(Nc1cccc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000000260694 169590094 /nfs/dbraw/zinc/59/00/94/169590094.db2.gz VLEMJYHTAUXVMK-UHFFFAOYSA-N 0 0 292.294 4.000 50 5 CIBARN Cc1ccc(CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 ZINC000004754956 170011971 /nfs/dbraw/zinc/01/19/71/170011971.db2.gz IVMIYNYQYODZRV-UHFFFAOYSA-N 0 0 299.355 4.072 50 5 CIBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H](C)c1ccccc1 ZINC000004819656 170022386 /nfs/dbraw/zinc/02/23/86/170022386.db2.gz OCPONXPHHCUZPU-LBPRGKRZSA-N 0 0 298.342 4.036 50 5 CIBARN Cc1cccc(C(=O)Nc2ccccc2C(C)C)c1[N+](=O)[O-] ZINC000006375395 170195966 /nfs/dbraw/zinc/19/59/66/170195966.db2.gz QGPKLJOVATYHLV-UHFFFAOYSA-N 0 0 298.342 4.279 50 5 CIBARN COc1ccc(OC)c2c1[nH]c1ccccc1c2=S ZINC000006404102 170198734 /nfs/dbraw/zinc/19/87/34/170198734.db2.gz KFAKESMKRPNZTM-UHFFFAOYSA-N 0 0 271.341 4.068 50 5 in-vitro CIBARN CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(N)c1 ZINC000006584307 170215917 /nfs/dbraw/zinc/21/59/17/170215917.db2.gz RRZALSGJUUTAQM-UHFFFAOYSA-N 0 0 286.331 4.267 50 5 CIBARN O=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c1 ZINC000006896812 170254172 /nfs/dbraw/zinc/25/41/72/170254172.db2.gz DZJQPKKLPUCNDW-UHFFFAOYSA-N 0 0 297.339 4.110 50 5 CIBARN O=[N+]([O-])c1cccc2ccc(/C=C/c3cccc(O)c3)nc21 ZINC000007007338 170261707 /nfs/dbraw/zinc/26/17/07/170261707.db2.gz PHYVMZBVVWBIPN-VQHVLOKHSA-N 0 0 292.294 4.019 50 5 CIBARN O=[N+]([O-])c1ccc(-c2csc(-c3cccs3)n2)cc1 ZINC000007844745 170304961 /nfs/dbraw/zinc/30/49/61/170304961.db2.gz SAAXPYCEPOLYRV-UHFFFAOYSA-N 0 0 288.353 4.447 50 5 CIBARN C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1 ZINC000007981058 170311307 /nfs/dbraw/zinc/31/13/07/170311307.db2.gz IVLUVIZKPVKETG-MRVPVSSYSA-N 0 0 282.752 4.483 50 5 CIBARN CC(=O)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000008080260 170318395 /nfs/dbraw/zinc/31/83/95/170318395.db2.gz QKGLXLOHDUVMNX-UHFFFAOYSA-N 0 0 291.690 4.243 50 5 CIBARN CC(C)(C)c1cc2c([nH]1)c(Cl)ccc2[N+](=O)[O-] ZINC000015443557 170667009 /nfs/dbraw/zinc/66/70/09/170667009.db2.gz BOYFOMFZAHOXTC-UHFFFAOYSA-N 0 0 252.701 4.027 50 5 CIBARN Cc1noc(C)c1CSc1ccc([N+](=O)[O-])cc1Cl ZINC000023709262 171426536 /nfs/dbraw/zinc/42/65/36/171426536.db2.gz CUMRKNZXHLARJJ-UHFFFAOYSA-N 0 0 298.751 4.145 50 5 CIBARN CN(Cc1csc([N+](=O)[O-])c1)c1ccc2ccccc2c1 ZINC000058403430 175622822 /nfs/dbraw/zinc/62/28/22/175622822.db2.gz KPXKMPRCXUKPJA-UHFFFAOYSA-N 0 0 298.367 4.446 50 5 CIBARN CC(=O)Nc1cc(C(C)(C)C)c([N+](=O)[O-])cc1C(C)(C)C ZINC000059703876 260229083 /nfs/dbraw/zinc/22/90/83/260229083.db2.gz XZPOTUFYMKQKRG-UHFFFAOYSA-N 0 0 292.379 4.148 50 5 CIBARN Cc1ccc([C@H](Nc2ccccc2[N+](=O)[O-])C2CC2)cc1 ZINC000025500024 566837805 /nfs/dbraw/zinc/83/78/05/566837805.db2.gz XOJIKVQLERGBRV-KRWDZBQOSA-N 0 0 282.343 4.466 50 5 CIBARN Cc1c2cc([N+](=O)[O-])ccc2oc1C(=O)c1ccc(F)cc1 ZINC000001385021 566867384 /nfs/dbraw/zinc/86/73/84/566867384.db2.gz KHCDUDSYZNSKJT-UHFFFAOYSA-N 0 0 299.257 4.020 50 5 CIBARN O=[N+]([O-])c1ccc2nc(Nc3ccccc3Cl)oc2c1 ZINC000012951156 566936708 /nfs/dbraw/zinc/93/67/08/566936708.db2.gz FDDNTGTXGZPEOJ-UHFFFAOYSA-N 0 0 289.678 4.133 50 5 CIBARN COc1ccc2oc3ccc(OC)cc3c(=S)c2c1 ZINC000075373193 566943029 /nfs/dbraw/zinc/94/30/29/566943029.db2.gz PPZCPINCKHZGNK-UHFFFAOYSA-N 0 0 272.325 4.333 50 5 CIBARN O=[N+]([O-])c1ccc(/C=C/C=C\c2ccccc2)cc1 ZINC000016955550 567030488 /nfs/dbraw/zinc/03/04/88/567030488.db2.gz WDTUTMRHOVLEAN-MVTUOISNSA-N 0 0 251.285 4.321 50 5 CIBARN O=[N+]([O-])c1cccc(/C=C\c2ccc3ccccc3n2)c1 ZINC000017146764 567032237 /nfs/dbraw/zinc/03/22/37/567032237.db2.gz URIXDBULDXTIHZ-NTMALXAHSA-N 0 0 276.295 4.313 50 5 CIBARN CC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2F)s1 ZINC000161293802 567065130 /nfs/dbraw/zinc/06/51/30/567065130.db2.gz ATSJDKVVKGLZBT-UHFFFAOYSA-N 0 0 297.332 4.149 50 5 CIBARN Cc1nc(Cc2ccc([N+](=O)[O-])cc2)cc2ccccc12 ZINC000013228295 567115931 /nfs/dbraw/zinc/11/59/31/567115931.db2.gz JZYOTDRBNPQKEE-UHFFFAOYSA-N 0 0 278.311 4.042 50 5 CIBARN O=[N+]([O-])c1ccc2c(c1)C(Cl)(Cl)c1ccccc1-2 ZINC000000162457 567123271 /nfs/dbraw/zinc/12/32/71/567123271.db2.gz OTMGFWXYSTZAHH-UHFFFAOYSA-N 0 0 280.110 4.254 50 5 CIBARN O=[N+]([O-])c1ccc(NCC2CCCCC2)c2ccncc21 ZINC000030549823 567164826 /nfs/dbraw/zinc/16/48/26/567164826.db2.gz PJHPMELJAKRAOP-UHFFFAOYSA-N 0 0 285.347 4.135 50 5 CIBARN O=[N+]([O-])c1cccc(/C=C/c2ccc3ccccc3n2)c1 ZINC000004008064 567182620 /nfs/dbraw/zinc/18/26/20/567182620.db2.gz URIXDBULDXTIHZ-CSKARUKUSA-N 0 0 276.295 4.313 50 5 CIBARN Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(N)ccc21 ZINC000000130027 567819518 /nfs/dbraw/zinc/81/95/18/567819518.db2.gz CPNAVTYCORRLMH-UHFFFAOYSA-N 0 0 285.350 4.219 50 5 in-vitro CIBARN CCO[C@@H]1OC(=O)c2cccc3ccc4cccc1c4c32 ZINC000000338839 567825595 /nfs/dbraw/zinc/82/55/95/567825595.db2.gz WTBSEAHVWKKDFA-GOSISDBHSA-N 0 0 278.307 4.199 50 5 CIBARN Cc1ccc(C)c2nc3c4ccccc4oc(=O)c3cc12 ZINC000000382991 567827928 /nfs/dbraw/zinc/82/79/28/567827928.db2.gz NEMZPVZPLKCOIR-UHFFFAOYSA-N 0 0 275.307 4.111 50 5 CIBARN O=c1cc(-c2ccccc2)c2c(ccc3ccccc32)[nH]1 ZINC000000392309 567875324 /nfs/dbraw/zinc/87/53/24/567875324.db2.gz NOEWJUYZGGDQCN-UHFFFAOYSA-N 0 0 271.319 4.348 50 5 CIBARN COc1cc([N+](=O)[O-])c(C)cc1Sc1ccc(C)cc1 ZINC000000173902 567924460 /nfs/dbraw/zinc/92/44/60/567924460.db2.gz VBCQEQUXCMWJKT-UHFFFAOYSA-N 0 0 289.356 4.371 50 5 CIBARN O=[N+]([O-])c1ccccc1-c1ccc(/C=C/c2ccncc2)o1 ZINC000000209327 567924907 /nfs/dbraw/zinc/92/49/07/567924907.db2.gz XVSZSKKIVSRDMJ-AATRIKPKSA-N 0 0 292.294 4.420 50 5 CIBARN CC(C)(C)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000000256797 567925870 /nfs/dbraw/zinc/92/58/70/567925870.db2.gz PWGMEYDBPPCPMQ-UHFFFAOYSA-N 0 0 298.342 4.145 50 5 CIBARN Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)c1 ZINC000000301649 567926582 /nfs/dbraw/zinc/92/65/82/567926582.db2.gz MHTDRXOUDRLZFV-UHFFFAOYSA-N 0 0 289.718 4.096 50 5 CIBARN O=[N+]([O-])c1ccccc1SNc1ccccc1Cl ZINC000000332822 567926714 /nfs/dbraw/zinc/92/67/14/567926714.db2.gz VQTISMXHIVZDED-UHFFFAOYSA-N 0 0 280.736 4.367 50 5 CIBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1[N+](=O)[O-] ZINC000000312859 567926917 /nfs/dbraw/zinc/92/69/17/567926917.db2.gz RHNFBELKXZVLER-UHFFFAOYSA-N 0 0 288.690 4.365 50 5 CIBARN O=[N+]([O-])c1cc(F)ccc1N1CCC[C@H]1c1ccsc1 ZINC000048303704 567946398 /nfs/dbraw/zinc/94/63/98/567946398.db2.gz UIMFDLWFFJANMG-LBPRGKRZSA-N 0 0 292.335 4.137 50 5 CIBARN Cc1cc(C)c(C)c(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000003156051 570262175 /nfs/dbraw/zinc/26/21/75/570262175.db2.gz LXSJBABIWXHPNA-UHFFFAOYSA-N 0 0 271.316 4.099 50 5 CIBARN O=C(CCC1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F ZINC000000463880 570272759 /nfs/dbraw/zinc/27/27/59/570272759.db2.gz ZQYQOMCBMOEHHF-UHFFFAOYSA-N 0 0 294.326 4.033 50 5 CIBARN COc1ccc(OC)c2c(OC)c3ccccc3c(OC)c12 ZINC000000340866 570298838 /nfs/dbraw/zinc/29/88/38/570298838.db2.gz ZGXOFFYTQJJDIN-UHFFFAOYSA-N 0 0 298.338 4.027 50 5 CIBARN O=[N+]([O-])c1ccc(Sc2ccccc2Cl)cc1 ZINC000002173321 570375222 /nfs/dbraw/zinc/37/52/22/570375222.db2.gz RUVNVGIHOVENLH-UHFFFAOYSA-N 0 0 265.721 4.399 50 5 CIBARN O=[N+]([O-])c1cccc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095495640 184998825 /nfs/dbraw/zinc/99/88/25/184998825.db2.gz BQRBJVAJHYNPHN-UHFFFAOYSA-N 0 0 267.206 4.281 50 5 CIBARN Cc1cc(OCc2cccc([N+](=O)[O-])c2)cc(C)c1Cl ZINC000000471562 230366193 /nfs/dbraw/zinc/36/61/93/230366193.db2.gz BVLOHXGATPNZHG-UHFFFAOYSA-N 0 0 291.734 4.444 50 5 CIBARN O=[N+]([O-])c1cccc2nc(/C=C\c3ccc(O)cc3)ccc21 ZINC000096792442 185114432 /nfs/dbraw/zinc/11/44/32/185114432.db2.gz YKESGQGETLDVDQ-DAXSKMNVSA-N 0 0 292.294 4.019 50 5 CIBARN CC[C@H]1OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21 ZINC000000032796 169510619 /nfs/dbraw/zinc/51/06/19/169510619.db2.gz DOHZITNPBBDZMT-OAHLLOKOSA-N 0 0 282.299 4.154 50 5 CIBARN Cc1cc(Oc2ncccc2[N+](=O)[O-])cc(C)c1Cl ZINC000000132682 169548417 /nfs/dbraw/zinc/54/84/17/169548417.db2.gz YTDSWZUZOMWYAN-UHFFFAOYSA-N 0 0 278.695 4.052 50 5 CIBARN Cc1cccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c1 ZINC000000313674 169605879 /nfs/dbraw/zinc/60/58/79/169605879.db2.gz PBBLFOKPRRGAMS-MDZDMXLPSA-N 0 0 292.338 4.245 50 5 CIBARN O=[N+]([O-])c1cccc(-c2csc(-c3ccccc3)n2)c1 ZINC000000380879 169624205 /nfs/dbraw/zinc/62/42/05/169624205.db2.gz MBWKNRYCOTYFMM-UHFFFAOYSA-N 0 0 282.324 4.385 50 5 CIBARN O=C(CCC1CCCC1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000000484112 169653711 /nfs/dbraw/zinc/65/37/11/169653711.db2.gz 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