smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(-c2ccccc2)oc2c3ccccc3ccc12 ZINC000000038933 169513427 /nfs/dbraw/zinc/51/34/27/169513427.db2.gz VFMMPHCGEFXGIP-UHFFFAOYSA-N 0 0 272.303 4.613 50 5 biogenic,in-vivo CJBARN O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 ZINC000000057645 560126532 /nfs/dbraw/zinc/12/65/32/560126532.db2.gz OUGIDAPQYNCXRA-UHFFFAOYSA-N 0 0 272.303 4.613 50 5 biogenic,in-vivo CJBARN CC(C)(C)c1ccc([C@H]2CC2(Cl)Cl)c([N+](=O)[O-])c1 ZINC000000063995 570250706 /nfs/dbraw/zinc/25/07/06/570250706.db2.gz PPMNBDHXQKWEDM-SNVBAGLBSA-N 0 0 288.174 4.554 50 5 CJBARN CC(C)(C)c1ccc([C@@H]2CC2(Cl)Cl)c([N+](=O)[O-])c1 ZINC000000063997 570250785 /nfs/dbraw/zinc/25/07/85/570250785.db2.gz PPMNBDHXQKWEDM-JTQLQIEISA-N 0 0 288.174 4.554 50 5 CJBARN O=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)cc1 ZINC000000069803 570250810 /nfs/dbraw/zinc/25/08/10/570250810.db2.gz SSCDKCWIDAFIIM-UHFFFAOYSA-N 0 0 297.738 4.680 50 5 CJBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1 ZINC000000071446 169525947 /nfs/dbraw/zinc/52/59/47/169525947.db2.gz XITQUSLLOSKDTB-UHFFFAOYSA-N 0 0 284.098 4.694 50 5 biogenic,in-man CJBARN O=[N+]([O-])c1ccc(-c2cc3cc(Cl)ccc3o2)cc1 ZINC000000073800 567907188 /nfs/dbraw/zinc/90/71/88/567907188.db2.gz JZUAXCGNUXEFCF-UHFFFAOYSA-N 0 0 273.675 4.661 50 5 CJBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 ZINC000000077457 567907139 /nfs/dbraw/zinc/90/71/39/567907139.db2.gz RTCVXHVOOYCYNA-UHFFFAOYSA-N 0 0 284.098 4.694 50 5 CJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccc1 ZINC000000087840 567907529 /nfs/dbraw/zinc/90/75/29/567907529.db2.gz UBCNQWMQLBEUOC-UHFFFAOYSA-N 0 0 299.273 4.765 50 5 CJBARN CC(C)c1ccc([C@@H]2Oc3ccccc3C=C2[N+](=O)[O-])cc1 ZINC000000104246 567818438 /nfs/dbraw/zinc/81/84/38/567818438.db2.gz ZVJXMHWLBDFPPB-SFHVURJKSA-N 0 0 295.338 4.561 50 5 CJBARN CC(C)c1ccc([C@H]2Oc3ccccc3C=C2[N+](=O)[O-])cc1 ZINC000000104248 567818433 /nfs/dbraw/zinc/81/84/33/567818433.db2.gz ZVJXMHWLBDFPPB-GOSISDBHSA-N 0 0 295.338 4.561 50 5 CJBARN O=[N+]([O-])c1ccccc1CSc1ccc(Cl)cc1 ZINC000000116075 567923209 /nfs/dbraw/zinc/92/32/09/567923209.db2.gz XATNLRFLCOFSGM-UHFFFAOYSA-N 0 0 279.748 4.541 50 5 CJBARN CC(C)CCn1c2ccccc2c2nc3ccccc3nc21 ZINC000000119728 567818785 /nfs/dbraw/zinc/81/87/85/567818785.db2.gz JFOIHAMZTXYQRB-UHFFFAOYSA-N 0 0 289.382 4.784 50 5 CJBARN Cc1ccc(C(C)C)c(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000000122188 567923314 /nfs/dbraw/zinc/92/33/14/567923314.db2.gz FDOUPKOYCQGJPR-UHFFFAOYSA-N 0 0 285.343 4.606 50 5 CJBARN Cc1c(C)c(C)c(COc2ccc([N+](=O)[O-])cc2)c(C)c1C ZINC000000137562 169550570 /nfs/dbraw/zinc/55/05/70/169550570.db2.gz UHRFSMWDYQIAEK-UHFFFAOYSA-N 0 0 299.370 4.716 50 5 CJBARN Cc1c(-n2cccc2)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C ZINC000000138314 169550583 /nfs/dbraw/zinc/55/05/83/169550583.db2.gz QBTFBQFAURJLIF-UHFFFAOYSA-N 0 0 298.386 4.653 50 5 CJBARN Cc1ccc2nc(C)cc(Oc3ccc([N+](=O)[O-])cc3)c2c1 ZINC000000142572 567923440 /nfs/dbraw/zinc/92/34/40/567923440.db2.gz IOXKCKKASDYZOK-UHFFFAOYSA-N 0 0 294.310 4.552 50 5 CJBARN O=[N+]([O-])c1ccsc1Oc1ccc(Cl)cc1Cl ZINC000000149457 567923609 /nfs/dbraw/zinc/92/36/09/567923609.db2.gz YLSXUTKWEXRRGS-UHFFFAOYSA-N 0 0 290.127 4.755 50 5 CJBARN CCc1ccc2c(c1)c(OC)c1ccccc1c2OC ZINC000000156075 567820822 /nfs/dbraw/zinc/82/08/22/567820822.db2.gz SURWYRGVICLUBJ-UHFFFAOYSA-N 0 0 266.340 4.573 50 5 CJBARN CCOc1c2ccccc2c(OCC)c2ccccc21 ZINC000000157328 567820764 /nfs/dbraw/zinc/82/07/64/567820764.db2.gz GJNKQJAJXSUJBO-UHFFFAOYSA-N 0 0 266.340 4.790 50 5 CJBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cccc2Cl)cc1 ZINC000000166532 169560893 /nfs/dbraw/zinc/56/08/93/169560893.db2.gz NCCRTWSKGUMZTF-UHFFFAOYSA-N 0 0 284.098 4.694 50 5 CJBARN CCn1c2ccccc2c2nc3cc4ccccc4cc3nc21 ZINC000000175733 169564959 /nfs/dbraw/zinc/56/49/59/169564959.db2.gz KODWZSXPDZOWAD-UHFFFAOYSA-N 0 0 297.361 4.911 50 5 CJBARN Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(C)C ZINC000000205538 567930270 /nfs/dbraw/zinc/93/02/70/567930270.db2.gz AMTIAWGJQQXAGT-UHFFFAOYSA-N 0 0 289.382 4.702 50 5 CJBARN O=c1oc2ccc3ccccc3c2cc1-c1ccccc1 ZINC000000225692 566907156 /nfs/dbraw/zinc/90/71/56/566907156.db2.gz PQXCUIMAWFHKHE-UHFFFAOYSA-N 0 0 272.303 4.613 50 5 CJBARN O=[N+]([O-])c1ccc(Oc2ccc3ccccc3c2)cc1 ZINC000000235378 169582417 /nfs/dbraw/zinc/58/24/17/169582417.db2.gz ORYXOTYJSALBQZ-UHFFFAOYSA-N 0 0 265.268 4.540 50 5 CJBARN O=[N+]([O-])c1ccc(Oc2cccc3ccccc32)cc1 ZINC000000235381 169582268 /nfs/dbraw/zinc/58/22/68/169582268.db2.gz SEGARSYGUBYPOK-UHFFFAOYSA-N 0 0 265.268 4.540 50 5 CJBARN CCn1c(C)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000000236451 567925405 /nfs/dbraw/zinc/92/54/05/567925405.db2.gz PXDHHOACCBCZDR-UHFFFAOYSA-N 0 0 280.327 4.545 50 5 CJBARN Cc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000000242500 567925458 /nfs/dbraw/zinc/92/54/58/567925458.db2.gz IXRWJPOSOJACHZ-UHFFFAOYSA-N 0 0 271.316 4.819 50 5 CJBARN Cc1ccc(Nc2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000000254934 567925882 /nfs/dbraw/zinc/92/58/82/567925882.db2.gz BMPVGFBKCWHCEX-UHFFFAOYSA-N 0 0 278.311 4.800 50 5 CJBARN O=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1Cl ZINC000000265030 567925768 /nfs/dbraw/zinc/92/57/68/567925768.db2.gz UZUWTTGSBGJFLV-UHFFFAOYSA-N 0 0 284.098 4.694 50 5 CJBARN Cc1ccc([N+](=O)[O-])cc1Cc1cc(Cl)ccc1Cl ZINC000000315105 567875393 /nfs/dbraw/zinc/87/53/93/567875393.db2.gz YOOYHVBBBRATGO-UHFFFAOYSA-N 0 0 296.153 4.801 50 5 CJBARN Nc1cccc(-c2ccc3c(ccc4ccccc43)n2)c1 ZINC000000324972 567887322 /nfs/dbraw/zinc/88/73/22/567887322.db2.gz SGCRKQMREODFHJ-UHFFFAOYSA-N 0 0 270.335 4.637 50 5 CJBARN CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34 ZINC000000334165 567054445 /nfs/dbraw/zinc/05/44/45/567054445.db2.gz GJNGMQYHOZFQNX-UHFFFAOYSA-N 0 0 259.308 4.542 50 5 in-vitro CJBARN Cc1ccc(Cl)cc1NSc1ccccc1[N+](=O)[O-] ZINC000000337288 567926757 /nfs/dbraw/zinc/92/67/57/567926757.db2.gz YQJZHIXSDXBQDM-UHFFFAOYSA-N 0 0 294.763 4.676 50 5 CJBARN Cc1ccc(Cl)c(NSc2ccccc2[N+](=O)[O-])c1 ZINC000000337308 567926761 /nfs/dbraw/zinc/92/67/61/567926761.db2.gz TXXLLAFVXUKCQT-UHFFFAOYSA-N 0 0 294.763 4.676 50 5 CJBARN O=[N+]([O-])c1cccc(-c2ccc(-c3ccccc3)cc2)c1 ZINC000000339093 169611205 /nfs/dbraw/zinc/61/12/05/169611205.db2.gz GFANQKAOTZTXLT-UHFFFAOYSA-N 0 0 275.307 4.929 50 5 CJBARN O=[N+]([O-])c1cccc(CSc2ccc(Cl)cc2)c1 ZINC000000343816 169612645 /nfs/dbraw/zinc/61/26/45/169612645.db2.gz BPURSLOLTLZDSI-UHFFFAOYSA-N 0 0 279.748 4.541 50 5 CJBARN O=[N+]([O-])c1ccccc1Sc1c(O)ccc2ccccc21 ZINC000000344144 567927047 /nfs/dbraw/zinc/92/70/47/567927047.db2.gz ZKAJKWFOUDSKBM-UHFFFAOYSA-N 0 0 297.335 4.605 50 5 CJBARN CC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1Cl ZINC000000345904 567927019 /nfs/dbraw/zinc/92/70/19/567927019.db2.gz UZECCLWNIAIEBB-UHFFFAOYSA-N 0 0 269.772 4.843 50 5 CJBARN O=[N+]([O-])c1cc(Cl)cc2c3cc(Cl)ccc3[nH]c21 ZINC000000346195 169612886 /nfs/dbraw/zinc/61/28/86/169612886.db2.gz LXWDSXVKJLZCIO-UHFFFAOYSA-N 0 0 281.098 4.536 50 5 CJBARN O=c1cc(-c2ccccc2)c2cc3ccccc3cc2o1 ZINC000000384858 567828494 /nfs/dbraw/zinc/82/84/94/567828494.db2.gz KFRRCRODXMKGEU-UHFFFAOYSA-N 0 0 272.303 4.613 50 5 CJBARN CC(C)=CCOc1ccc2c3ccccc3c(=O)oc2c1C ZINC000000403727 566975312 /nfs/dbraw/zinc/97/53/12/566975312.db2.gz YTCREJZRKBSEGR-UHFFFAOYSA-N 0 0 294.350 4.600 50 5 CJBARN Cc1oc2c(cc3c4ccccc4c(=O)oc3c2C)c1C ZINC000000407868 566975560 /nfs/dbraw/zinc/97/55/60/566975560.db2.gz BSLUPSSLVHTBRC-UHFFFAOYSA-N 0 0 278.307 4.618 50 5 CJBARN O=c1oc2cc3oc4c(c3cc2c2ccccc12)CCCC4 ZINC000000407869 566975086 /nfs/dbraw/zinc/97/50/86/566975086.db2.gz BNSMRCMOJBAPPK-UHFFFAOYSA-N 0 0 290.318 4.571 50 5 CJBARN O=[N+]([O-])c1ccc(Cl)c(-c2nc3ccccc3s2)c1 ZINC000000454093 169644677 /nfs/dbraw/zinc/64/46/77/169644677.db2.gz NEYDHHYWRAYGQK-UHFFFAOYSA-N 0 0 290.731 4.525 50 5 CJBARN O=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1Cl ZINC000000454250 567931204 /nfs/dbraw/zinc/93/12/04/567931204.db2.gz XPXYSCQMADQBFM-UHFFFAOYSA-N 0 0 290.731 4.525 50 5 CJBARN O=[N+]([O-])c1ccc(Sc2ccc(-n3cccc3)cc2)cc1 ZINC000000454722 567930987 /nfs/dbraw/zinc/93/09/87/567930987.db2.gz ZDBJVXVGTLOWLL-UHFFFAOYSA-N 0 0 296.351 4.537 50 5 CJBARN CC(C)(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1 ZINC000000455102 567930923 /nfs/dbraw/zinc/93/09/23/567930923.db2.gz VWQDSJKIOPTEMM-UHFFFAOYSA-N 0 0 296.326 4.701 50 5 CJBARN O=[N+]([O-])/C=C/c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000000465709 567831692 /nfs/dbraw/zinc/83/16/92/567831692.db2.gz XLCNWPLNMRZQJD-MDZDMXLPSA-N 0 0 291.759 4.739 50 5 CJBARN CC(C)(C)c1coc2cc3oc(=O)c4ccccc4c3cc21 ZINC000000489349 567939790 /nfs/dbraw/zinc/93/97/90/567939790.db2.gz ZSLJSDYXDQOLDG-UHFFFAOYSA-N 0 0 292.334 4.990 50 5 CJBARN S=c1nc2oc3ccc4ccccc4c3cc-2s1 ZINC000000499804 567940040 /nfs/dbraw/zinc/94/00/40/567940040.db2.gz YBKOVWVTABUHBC-UHFFFAOYSA-N 0 0 269.350 4.877 50 5 CJBARN c1ccc(-c2nnc3c4ccccc4c4ccccc4n23)cc1 ZINC000000500581 567940377 /nfs/dbraw/zinc/94/03/77/567940377.db2.gz VLMOWHRXUYFIKX-UHFFFAOYSA-N 0 0 295.345 4.703 50 5 CJBARN c1ccc(-c2nc3ccccc3c3nc4ccccc4n32)cc1 ZINC000000500711 567832983 /nfs/dbraw/zinc/83/29/83/567832983.db2.gz CJXRQYFQNGCDJA-UHFFFAOYSA-N 0 0 295.345 4.703 50 5 CJBARN CC(=O)n1c2ccccc2c2nc3ccc(Cl)cc3cc21 ZINC000000517651 567941954 /nfs/dbraw/zinc/94/19/54/567941954.db2.gz OCVDVAVDDKBZPM-UHFFFAOYSA-N 0 0 294.741 4.656 50 5 CJBARN Cc1nc2ccc3c4nc(C)sc4ccc3c2s1 ZINC000000520190 169661317 /nfs/dbraw/zinc/66/13/17/169661317.db2.gz MMSGFRIHGKJALO-UHFFFAOYSA-N 0 0 270.382 4.676 50 5 CJBARN Cc1cccc2c3nc4ccccc4nc3n(CC(C)C)c21 ZINC000000532112 567942586 /nfs/dbraw/zinc/94/25/86/567942586.db2.gz HHAYSXBTYCIKOW-UHFFFAOYSA-N 0 0 289.382 4.702 50 5 CJBARN CCCn1c2ccc(CC)cc2c2nc3ccccc3nc21 ZINC000000558744 567943198 /nfs/dbraw/zinc/94/31/98/567943198.db2.gz DXUULSJEZXVXCA-UHFFFAOYSA-N 0 0 289.382 4.710 50 5 CJBARN O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2)c(Cl)c1 ZINC000000611608 169674096 /nfs/dbraw/zinc/67/40/96/169674096.db2.gz SLMSKHKVYQEYIO-UHFFFAOYSA-N 0 0 284.098 4.694 50 5 CJBARN COc1ccc2nc3c(cc2c1)sc1ccccc13 ZINC000000980084 169684022 /nfs/dbraw/zinc/68/40/22/169684022.db2.gz FLNGKOMBEUPDOQ-UHFFFAOYSA-N 0 0 265.337 4.611 50 5 CJBARN CN(C)c1ccc2ccc3cc([N+](=O)[O-])cc4ccc1c2c34 ZINC000001005085 570323671 /nfs/dbraw/zinc/32/36/71/570323671.db2.gz UZLDSINXJPMTAR-UHFFFAOYSA-N 0 0 290.322 4.558 50 5 CJBARN Cc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1 ZINC000001131654 567836333 /nfs/dbraw/zinc/83/63/33/567836333.db2.gz AVCQGCNOJZYRJO-UHFFFAOYSA-N 0 0 286.330 4.922 50 5 CJBARN Cc1cc(-c2ccc(N)cc2)nc2ccc3ccccc3c12 ZINC000001232556 169692194 /nfs/dbraw/zinc/69/21/94/169692194.db2.gz VARUDEHSJDLCGK-UHFFFAOYSA-N 0 0 284.362 4.946 50 5 CJBARN O=[N+]([O-])c1ccccc1SCc1ccccc1Cl ZINC000001399490 566868213 /nfs/dbraw/zinc/86/82/13/566868213.db2.gz DKFFQVOZCYLQNI-UHFFFAOYSA-N 0 0 279.748 4.541 50 5 CJBARN O=[N+]([O-])c1ccc(SCc2ccccc2Cl)cc1 ZINC000001399493 566869225 /nfs/dbraw/zinc/86/92/25/566869225.db2.gz HMJLAFGWFMNEPJ-UHFFFAOYSA-N 0 0 279.748 4.541 50 5 CJBARN CC(C)n1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000001448954 169706738 /nfs/dbraw/zinc/70/67/38/169706738.db2.gz IZGUCHYNUBYTBA-UHFFFAOYSA-N 0 0 295.773 4.972 50 5 CJBARN CCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000001448955 169706599 /nfs/dbraw/zinc/70/65/99/169706599.db2.gz JLEULSBSALPCMP-UHFFFAOYSA-N 0 0 295.773 4.801 50 5 CJBARN O=[N+]([O-])c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 ZINC000001504386 566899187 /nfs/dbraw/zinc/89/91/87/566899187.db2.gz IMMGNSJGTWWGJB-UHFFFAOYSA-N 0 0 275.307 4.929 50 5 CJBARN Brc1ccc2ccc3ccccc3c2c1 ZINC000001569644 567838071 /nfs/dbraw/zinc/83/80/71/567838071.db2.gz BNGNNFQSUWVWCW-UHFFFAOYSA-N 0 0 257.130 4.756 50 5 CJBARN Brc1c2ccccc2cc2ccccc21 ZINC000001587601 567838749 /nfs/dbraw/zinc/83/87/49/567838749.db2.gz ZIRVQSRSPDUEOJ-UHFFFAOYSA-N 0 0 257.130 4.756 50 5 CJBARN Brc1cc2ccccc2c2ccccc12 ZINC000001593477 567839095 /nfs/dbraw/zinc/83/90/95/567839095.db2.gz RSQXKVWKJVUZDG-UHFFFAOYSA-N 0 0 257.130 4.756 50 5 CJBARN O=c1c2cccc3ccc4ccc5cccc1c5c4c32 ZINC000001621311 567839687 /nfs/dbraw/zinc/83/96/87/567839687.db2.gz CLIKSBRDCNSYNO-UHFFFAOYSA-N 0 0 254.288 4.535 50 5 CJBARN O[C@H]1CCCc2c3ccc4cccc5ccc(cc21)c3c54 ZINC000001661409 567840504 /nfs/dbraw/zinc/84/05/04/567840504.db2.gz VKUQFYXBPGXTKI-SFHVURJKSA-N 0 0 272.347 4.954 50 5 in-vitro CJBARN c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13 ZINC000001671067 567840898 /nfs/dbraw/zinc/84/08/98/567840898.db2.gz YCPBCVTUBBBNJJ-UHFFFAOYSA-N 0 0 256.308 4.956 50 5 CJBARN O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000001689074 169742417 /nfs/dbraw/zinc/74/24/17/169742417.db2.gz LKPLKUMXSAEKID-UHFFFAOYSA-N 0 0 295.336 4.862 50 5 in-vitro CJBARN O=[N+]([O-])c1ccccc1-n1c2ccccc2c2ccccc21 ZINC000001706125 566947519 /nfs/dbraw/zinc/94/75/19/566947519.db2.gz PKJSBKDIIGBJLF-UHFFFAOYSA-N 0 0 288.306 4.692 50 5 CJBARN CCCCCn1c2ccccc2c2nc3ccccc3nc21 ZINC000001768978 566962661 /nfs/dbraw/zinc/96/26/61/566962661.db2.gz LJLZGRZJMJALKP-UHFFFAOYSA-N 0 0 289.382 4.928 50 5 CJBARN CCCCCOc1ccc2c3ccccc3c(=O)oc2c1C ZINC000001797664 566964695 /nfs/dbraw/zinc/96/46/95/566964695.db2.gz CYLTUSYEFNEQDR-UHFFFAOYSA-N 0 0 296.366 4.824 50 5 CJBARN CCCCn1c2ccccc2c2nc3ccccc3nc21 ZINC000001825753 169758745 /nfs/dbraw/zinc/75/87/45/169758745.db2.gz ANMMCAXLAPEYKR-UHFFFAOYSA-N 0 0 275.355 4.538 50 5 CJBARN CCCCCOc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000001886826 570214451 /nfs/dbraw/zinc/21/44/51/570214451.db2.gz AIQVBMWQFVETJL-UHFFFAOYSA-N 0 0 282.339 4.515 50 5 CJBARN O[C@@H]1CCCc2c3ccc4cccc5ccc(cc21)c3c54 ZINC000002048573 567844588 /nfs/dbraw/zinc/84/45/88/567844588.db2.gz VKUQFYXBPGXTKI-GOSISDBHSA-N 0 0 272.347 4.954 50 5 in-vitro CJBARN O=C(c1c2ccccc2cc2ccccc21)C(F)(F)F ZINC000002140839 567844921 /nfs/dbraw/zinc/84/49/21/567844921.db2.gz MNCMBBIFTVWHIP-UHFFFAOYSA-N 0 0 274.241 4.738 50 5 CJBARN COC(=O)c1ccc2c(ccc3ccc4ccccc4c32)c1 ZINC000002143262 567929466 /nfs/dbraw/zinc/92/94/66/567929466.db2.gz RHDNDKDYKMWIGB-UHFFFAOYSA-N 0 0 286.330 4.933 50 5 CJBARN O=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1Cl ZINC000002156181 567059875 /nfs/dbraw/zinc/05/98/75/567059875.db2.gz UNTQTSVBNSRDTN-UHFFFAOYSA-N 0 0 297.141 4.514 50 5 CJBARN O=[N+]([O-])c1ccc(-c2ccccc2)cc1-c1ccccc1 ZINC000002156239 567059467 /nfs/dbraw/zinc/05/94/67/567059467.db2.gz AIRKGZAPDMIDCS-UHFFFAOYSA-N 0 0 275.307 4.929 50 5 CJBARN CC(C)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002173336 570374948 /nfs/dbraw/zinc/37/49/48/570374948.db2.gz SUXAMKBRCBZPNB-UHFFFAOYSA-N 0 0 273.357 4.869 50 5 CJBARN CCCCn1c2ccc(C)cc2c2nc3ccccc3nc21 ZINC000002204216 567066174 /nfs/dbraw/zinc/06/61/74/567066174.db2.gz QOSWGYZPJMXDCN-UHFFFAOYSA-N 0 0 289.382 4.846 50 5 CJBARN O[C@H](c1c2ccccc2cc2ccccc21)C(F)(F)F ZINC000002242628 567845149 /nfs/dbraw/zinc/84/51/49/567845149.db2.gz ICZHJFWIOPYQCA-OAHLLOKOSA-N 0 0 276.257 4.589 50 5 CJBARN CCCCn1c2nc3ccccc3nc2c2cccc(C)c21 ZINC000002265478 567074752 /nfs/dbraw/zinc/07/47/52/567074752.db2.gz ZLBXURXPBYHQSA-UHFFFAOYSA-N 0 0 289.382 4.846 50 5 CJBARN O=C(c1cc2ccccc2c2ccccc12)C(F)(F)F ZINC000002378605 567845580 /nfs/dbraw/zinc/84/55/80/567845580.db2.gz CTTFSYLJTVALDE-UHFFFAOYSA-N 0 0 274.241 4.738 50 5 CJBARN Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])ccc(C)c2n1 ZINC000002462851 567144349 /nfs/dbraw/zinc/14/43/49/567144349.db2.gz PBKOPDBPKOCZBT-UHFFFAOYSA-N 0 0 293.326 4.503 50 5 CJBARN c1ccc2c(c1)ccc1nc(-c3cccnc3)c3c(c12)CCC3 ZINC000002466123 567845950 /nfs/dbraw/zinc/84/59/50/567845950.db2.gz KAENQGPBKYSFHB-UHFFFAOYSA-N 0 0 296.373 4.939 50 5 CJBARN c1ccc2c(c1)ccc1nc(-c3ccncc3)c3c(c12)CCC3 ZINC000002472723 567846001 /nfs/dbraw/zinc/84/60/01/567846001.db2.gz UHOOCUWYLFQJEI-UHFFFAOYSA-N 0 0 296.373 4.939 50 5 CJBARN Cc1ccc2c(c1)c1nc3ccccc3nc1n2C(C)C ZINC000002486863 567146740 /nfs/dbraw/zinc/14/67/40/567146740.db2.gz PMMXKXAMFPFJSQ-UHFFFAOYSA-N 0 0 275.355 4.627 50 5 CJBARN O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccccc32)cc1 ZINC000002495595 169795457 /nfs/dbraw/zinc/79/54/57/169795457.db2.gz CDGXAOCJQUZBID-UHFFFAOYSA-N 0 0 288.306 4.692 50 5 CJBARN OCCCCc1ccc2ccc3cccc4ccc1c2c34 ZINC000002557069 567848010 /nfs/dbraw/zinc/84/80/10/567848010.db2.gz MRENSFROWALQNU-UHFFFAOYSA-N 0 0 274.363 4.899 50 5 CJBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 ZINC000002565481 567938262 /nfs/dbraw/zinc/93/82/62/567938262.db2.gz TYCSUDQYQORVGV-UHFFFAOYSA-N 0 0 284.098 4.694 50 5 CJBARN CC(C)(C)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 ZINC000002878122 567153661 /nfs/dbraw/zinc/15/36/61/567153661.db2.gz UQROZTVIFVCJMW-UHFFFAOYSA-N 0 0 296.326 4.701 50 5 CJBARN CC(C)SCCCCCCOc1ccccc1[N+](=O)[O-] ZINC000002880616 567153739 /nfs/dbraw/zinc/15/37/39/567153739.db2.gz OMIFBNANNDRKII-UHFFFAOYSA-N 0 0 297.420 4.676 50 5 CJBARN O=[N+]([O-])c1cc(Cl)ccc1Oc1ccccc1Cl ZINC000003014185 567158112 /nfs/dbraw/zinc/15/81/12/567158112.db2.gz AXWRVQCZOCJLFC-UHFFFAOYSA-N 0 0 284.098 4.694 50 5 CJBARN Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12 ZINC000003080643 570320055 /nfs/dbraw/zinc/32/00/55/570320055.db2.gz XVQJQTAPEOKREY-UHFFFAOYSA-N 0 0 293.322 4.635 50 5 CJBARN CC(C)(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000003080646 570320024 /nfs/dbraw/zinc/32/00/24/570320024.db2.gz OPTWPQCCDJOHII-UHFFFAOYSA-N 0 0 273.357 4.622 50 5 CJBARN O=[N+]([O-])c1ccc(Sc2cccc(C(F)(F)F)c2)cc1 ZINC000003111101 169857240 /nfs/dbraw/zinc/85/72/40/169857240.db2.gz HYWHMWOLHGMXLY-UHFFFAOYSA-N 0 0 299.273 4.765 50 5 CJBARN CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003156694 567938987 /nfs/dbraw/zinc/93/89/87/567938987.db2.gz ZWOYWHYRFBLDEV-UHFFFAOYSA-N 0 0 271.316 4.685 50 5 CJBARN Cc1nc2c(ccc3c4nc(C)sc4ccc23)s1 ZINC000003163707 570293069 /nfs/dbraw/zinc/29/30/69/570293069.db2.gz YRLDJGQKOFZMBP-UHFFFAOYSA-N 0 0 270.382 4.676 50 5 CJBARN Cc1ccc(Cl)c(NSc2ccc([N+](=O)[O-])cc2)c1 ZINC000003165411 567162003 /nfs/dbraw/zinc/16/20/03/567162003.db2.gz IMCNYVVYRKTATP-UHFFFAOYSA-N 0 0 294.763 4.676 50 5 CJBARN O=[N+]([O-])c1cccc(/C=C/c2cccc3ccccc23)c1 ZINC000003167917 567163153 /nfs/dbraw/zinc/16/31/53/567163153.db2.gz MYGUMUDOJCEVOR-VAWYXSNFSA-N 0 0 275.307 4.918 50 5 CJBARN c1c2cc3c(nc2cc2nc4c(cc12)CCCC4)CCCC3 ZINC000003845540 567853891 /nfs/dbraw/zinc/85/38/91/567853891.db2.gz JWPMBZODZCUORG-UHFFFAOYSA-N 0 0 288.394 4.541 50 5 CJBARN Cc1ccc(C(c2ccc(C)o2)c2ccccc2[N+](=O)[O-])o1 ZINC000003846762 567018066 /nfs/dbraw/zinc/01/80/66/567018066.db2.gz KTYHJKVESMAXPY-UHFFFAOYSA-N 0 0 297.310 4.578 50 5 CJBARN Cc1ccc(C(c2ccc(C)o2)c2ccc([N+](=O)[O-])cc2)o1 ZINC000003848480 570400550 /nfs/dbraw/zinc/40/05/50/570400550.db2.gz BRZPYEQKKPNOFG-UHFFFAOYSA-N 0 0 297.310 4.578 50 5 CJBARN O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c21 ZINC000003871197 567854213 /nfs/dbraw/zinc/85/42/13/567854213.db2.gz ZUDXFBWDXVNRKF-UHFFFAOYSA-N 0 0 284.318 4.768 50 5 in-vitro CJBARN O=C(Cc1c2ccccc2nc2ccccc21)c1ccccc1 ZINC000003880706 570328657 /nfs/dbraw/zinc/32/86/57/570328657.db2.gz WPMASNKNIMSMKB-UHFFFAOYSA-N 0 0 297.357 4.813 50 5 CJBARN COc1ccc2nc3cc(Cl)ccc3c(Cl)c2c1 ZINC000003882227 567854218 /nfs/dbraw/zinc/85/42/18/567854218.db2.gz RYRNQWYNHLLOGX-UHFFFAOYSA-N 0 0 278.138 4.703 50 5 CJBARN Cc1ccc(C(C)C)c(Oc2ccc(C=O)cc2[N+](=O)[O-])c1 ZINC000003886332 566844166 /nfs/dbraw/zinc/84/41/66/566844166.db2.gz PRRGXOYMRFGKCH-UHFFFAOYSA-N 0 0 299.326 4.631 50 5 CJBARN Cc1ccc(C(c2ccc(C)o2)c2cccc([N+](=O)[O-])c2)o1 ZINC000004008187 567182973 /nfs/dbraw/zinc/18/29/73/567182973.db2.gz WMRKMJALGKNGRQ-UHFFFAOYSA-N 0 0 297.310 4.578 50 5 CJBARN O=[N+]([O-])c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000004010651 567182689 /nfs/dbraw/zinc/18/26/89/567182689.db2.gz AMENOOOERGYSAM-UHFFFAOYSA-N 0 0 279.748 4.541 50 5 CJBARN CC(C)c1ccc2sc3ccccc3c(=O)c2c1 ZINC000004018711 567854791 /nfs/dbraw/zinc/85/47/91/567854791.db2.gz KTALPKYXQZGAEG-UHFFFAOYSA-N 0 0 254.354 4.538 50 5 in-vitro CJBARN Cc1ccccc1Nc1c2ccccc2sc1[N+](=O)[O-] ZINC000004018713 567182321 /nfs/dbraw/zinc/18/23/21/567182321.db2.gz GMCLSSFWXJSDHO-UHFFFAOYSA-N 0 0 284.340 4.862 50 5 CJBARN Cc1ccccc1Cn1c2ccccc2c(=O)c2ccccc21 ZINC000004118913 169935262 /nfs/dbraw/zinc/93/52/62/169935262.db2.gz IARPQKMXEGUHEC-UHFFFAOYSA-N 0 0 299.373 4.511 50 5 CJBARN Nc1ccc(-c2c3ccccc3nc3ccccc32)cc1 ZINC000004133098 169936769 /nfs/dbraw/zinc/93/67/69/169936769.db2.gz FBYIXUGLBVYXGI-UHFFFAOYSA-N 0 0 270.335 4.637 50 5 CJBARN CC(C)c1cc(C(C)C)c(C(C)C)c([N+](=O)[O-])c1N ZINC000004139821 567189505 /nfs/dbraw/zinc/18/95/05/567189505.db2.gz HGGFMAFJPNGQHR-UHFFFAOYSA-N 0 0 264.369 4.547 50 5 CJBARN Cc1ccc(Nc2c3ccccc3sc2[N+](=O)[O-])cc1 ZINC000004140306 566864176 /nfs/dbraw/zinc/86/41/76/566864176.db2.gz ZHWKUUXWXYALPI-UHFFFAOYSA-N 0 0 284.340 4.862 50 5 CJBARN Cc1cc(C)c2c(C)c3c(F)c(F)c(F)c(F)c3nc2c1 ZINC000004173634 570332788 /nfs/dbraw/zinc/33/27/88/570332788.db2.gz BBYRMCUAYCPWHA-UHFFFAOYSA-N 0 0 293.263 4.870 50 5 CJBARN Cc1ccc2c(C)c3c(F)c(F)c(F)c(F)c3nc2c1C ZINC000004178732 169941116 /nfs/dbraw/zinc/94/11/16/169941116.db2.gz DSAHLWFMVIDFAB-UHFFFAOYSA-N 0 0 293.263 4.870 50 5 CJBARN O=[N+]([O-])c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 ZINC000004256511 567192508 /nfs/dbraw/zinc/19/25/08/567192508.db2.gz LMWPOPDXLNHLPY-UHFFFAOYSA-N 0 0 299.329 4.582 50 5 CJBARN Cc1ccc2nc3c(F)c(F)c(F)c(F)c3c(C)c2c1 ZINC000004281605 567192902 /nfs/dbraw/zinc/19/29/02/567192902.db2.gz UTZSXPQGPLAYHM-UHFFFAOYSA-N 0 0 279.236 4.561 50 5 CJBARN Cc1cc(C)c2nc3c(F)c(F)c(F)c(F)c3c(C)c2c1 ZINC000004281607 567192755 /nfs/dbraw/zinc/19/27/55/567192755.db2.gz FBNOZULDBYUJCN-UHFFFAOYSA-N 0 0 293.263 4.870 50 5 CJBARN O[C@@H](c1c2ccccc2cc2ccccc21)C(F)(F)F ZINC000004283648 567856650 /nfs/dbraw/zinc/85/66/50/567856650.db2.gz ICZHJFWIOPYQCA-HNNXBMFYSA-N 0 0 276.257 4.589 50 5 CJBARN O=C(Oc1ccccc1)c1c2ccccc2nc2ccccc21 ZINC000004284460 567856733 /nfs/dbraw/zinc/85/67/33/567856733.db2.gz QIYUZWMXMSNPRG-UHFFFAOYSA-N 0 0 299.329 4.607 50 5 CJBARN O=[N+]([O-])c1ccc(C(c2ccccc2)c2ccccc2)cc1 ZINC000004416862 567864713 /nfs/dbraw/zinc/86/47/13/567864713.db2.gz PYIFQWWZCFQJQJ-UHFFFAOYSA-N 0 0 289.334 4.775 50 5 CJBARN O=c1cc(-c2cccs2)oc2c1ccc1ccccc12 ZINC000004511171 567857847 /nfs/dbraw/zinc/85/78/47/567857847.db2.gz RGZQCLTUFZUGKM-UHFFFAOYSA-N 0 0 278.332 4.675 50 5 CJBARN CCCCC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004551401 567870408 /nfs/dbraw/zinc/87/04/08/567870408.db2.gz QKVRDCWCPJHWOD-UHFFFAOYSA-N 0 0 283.327 4.635 50 5 CJBARN O=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(Cl)cc1 ZINC000004599698 567891642 /nfs/dbraw/zinc/89/16/42/567891642.db2.gz NRPGWEYVTLTLTL-UHFFFAOYSA-N 0 0 297.141 4.514 50 5 CJBARN COc1nc2ccccc2c2c3ccccc3sc21 ZINC000004620885 169990101 /nfs/dbraw/zinc/99/01/01/169990101.db2.gz DXHFGPAEGHXSPS-UHFFFAOYSA-N 0 0 265.337 4.611 50 5 CJBARN Cc1ccc2c(c1)sc([N+](=O)[O-])c2Nc1ccccc1 ZINC000004622788 567894592 /nfs/dbraw/zinc/89/45/92/567894592.db2.gz NAVSYLBAPWLGAG-UHFFFAOYSA-N 0 0 284.340 4.862 50 5 CJBARN CCCCCCc1ccc(-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000004645929 570245878 /nfs/dbraw/zinc/24/58/78/570245878.db2.gz VIPFUGCDZNTKOZ-UHFFFAOYSA-N 0 0 284.359 4.780 50 5 CJBARN CCCc1c2ccccc2nc2ccc(Cl)cc21 ZINC000004661577 326811945 /nfs/dbraw/zinc/81/19/45/326811945.db2.gz RWVIFKGSOCUUAR-UHFFFAOYSA-N 0 0 255.748 4.994 50 5 CJBARN Cc1c2ccccc2nc2c3cccc4c3c(cc12)CC4 ZINC000004661611 326812017 /nfs/dbraw/zinc/81/20/17/326812017.db2.gz LCHWDRHICUNQOC-UHFFFAOYSA-N 0 0 269.347 4.948 50 5 CJBARN O=[N+]([O-])c1sc2ccccc2c1Nc1ccccc1 ZINC000004713677 170003906 /nfs/dbraw/zinc/00/39/06/170003906.db2.gz ZQHXXAOMTMKWSQ-UHFFFAOYSA-N 0 0 270.313 4.553 50 5 CJBARN CCc1cc(CC)c2sc3ccccc3c(=O)c2c1 ZINC000004718909 170004841 /nfs/dbraw/zinc/00/48/41/170004841.db2.gz BTJPUDCSZVCXFQ-UHFFFAOYSA-N 0 0 268.381 4.540 50 5 CJBARN O=[N+]([O-])/C=C\c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000004739230 170008176 /nfs/dbraw/zinc/00/81/76/170008176.db2.gz XLCNWPLNMRZQJD-KTKRTIGZSA-N 0 0 291.759 4.739 50 5 CJBARN Cc1ccccc1N=c1c2ccccc2n(C)c2ccccc21 ZINC000004750903 230369139 /nfs/dbraw/zinc/36/91/39/230369139.db2.gz ZEMONFXUSCGBFB-UHFFFAOYSA-N 0 0 298.389 4.872 50 5 CJBARN CC(C)(C)c1ccccc1Nc1ccccc1[N+](=O)[O-] ZINC000004773839 170014864 /nfs/dbraw/zinc/01/48/64/170014864.db2.gz ZSBWHKMZVWVYEU-UHFFFAOYSA-N 0 0 270.332 4.636 50 5 CJBARN CC(=O)c1ccc2c(c1)c(Br)cc1ccccc12 ZINC000004775011 566912074 /nfs/dbraw/zinc/91/20/74/566912074.db2.gz PZVSCKHTIANUEP-UHFFFAOYSA-N 0 0 299.167 4.958 50 5 CJBARN CC(C)c1ccc(-c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000004826064 170024333 /nfs/dbraw/zinc/02/43/33/170024333.db2.gz WDERDZACFFXLJD-UHFFFAOYSA-N 0 0 298.367 4.995 50 5 CJBARN CCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000004865550 170032957 /nfs/dbraw/zinc/03/29/57/170032957.db2.gz ZEUZIODUGWGGHQ-UHFFFAOYSA-N 0 0 285.387 4.625 50 5 CJBARN CC/C(=C\c1ccc(-c2cccc(Cl)c2)o1)[N+](=O)[O-] ZINC000004873189 170034526 /nfs/dbraw/zinc/03/45/26/170034526.db2.gz RYXJPGBPMLYYSY-FMIVXFBMSA-N 0 0 277.707 4.628 50 5 CJBARN Cc1cc([N+](=O)[O-])ccc1NCc1ccc2ccccc2c1 ZINC000004982089 170048733 /nfs/dbraw/zinc/04/87/33/170048733.db2.gz RIBPITRBKUJJLS-UHFFFAOYSA-N 0 0 292.338 4.669 50 5 CJBARN Cc1cc([N+](=O)[O-])ccc1NCc1cccc2ccccc21 ZINC000004982211 170048739 /nfs/dbraw/zinc/04/87/39/170048739.db2.gz MHNYHAMLKDIYGU-UHFFFAOYSA-N 0 0 292.338 4.669 50 5 CJBARN O=[N+]([O-])c1cc2c3c(cccc3c1Nc1ccccc1)CC2 ZINC000004983341 170048890 /nfs/dbraw/zinc/04/88/90/170048890.db2.gz ZJJHXYANJHYDOF-UHFFFAOYSA-N 0 0 290.322 4.590 50 5 CJBARN Cc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000005002821 170053842 /nfs/dbraw/zinc/05/38/42/170053842.db2.gz JYYZOLCVLGHSNW-UHFFFAOYSA-N 0 0 296.248 4.666 50 5 CJBARN Cc1ccccc1Nc1sc2ccccc2c1[N+](=O)[O-] ZINC000005128502 170068703 /nfs/dbraw/zinc/06/87/03/170068703.db2.gz PYTQAWJHVSLVCP-UHFFFAOYSA-N 0 0 284.340 4.862 50 5 CJBARN Cc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000005156819 170071966 /nfs/dbraw/zinc/07/19/66/170071966.db2.gz QHKWEWOQKHPRFM-UHFFFAOYSA-N 0 0 296.351 4.694 50 5 CJBARN Clc1nc2ccccc2c2[nH]c3ccccc3c21 ZINC000005175696 170073742 /nfs/dbraw/zinc/07/37/42/170073742.db2.gz CDJUTKSWQRTRBZ-UHFFFAOYSA-N 0 0 252.704 4.523 50 5 CJBARN CCc1cc(CC)c2c(c1)sc1ccccc1c2=O ZINC000005180053 170074199 /nfs/dbraw/zinc/07/41/99/170074199.db2.gz AXJZBGQZEBRRKB-UHFFFAOYSA-N 0 0 268.381 4.540 50 5 CJBARN CC(C)c1nc2cc([N+](=O)[O-])ccc2n1C1CCCCC1 ZINC000005523018 170108033 /nfs/dbraw/zinc/10/80/33/170108033.db2.gz UPQJWPICLPGMBY-UHFFFAOYSA-N 0 0 287.363 4.573 50 5 CJBARN O=[N+]([O-])/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000005567987 170114508 /nfs/dbraw/zinc/11/45/08/170114508.db2.gz MFVOZHZUEAKVBU-AATRIKPKSA-N 0 0 284.098 4.501 50 5 CJBARN CCCCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005591179 170117061 /nfs/dbraw/zinc/11/70/61/170117061.db2.gz ZLSCIZSNUQIPAJ-UHFFFAOYSA-N 0 0 255.317 4.604 50 5 CJBARN c1ccc(Cc2c3ccccc3nc3ccccc32)cc1 ZINC000005660468 170125044 /nfs/dbraw/zinc/12/50/44/170125044.db2.gz OIJCRZOIUQVWEH-UHFFFAOYSA-N 0 0 269.347 4.979 50 5 CJBARN C[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2S1 ZINC000005672393 170126380 /nfs/dbraw/zinc/12/63/80/170126380.db2.gz OEUXANLCGPEYQZ-LLVKDONJSA-N 0 0 298.367 4.600 50 5 CJBARN C[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2S1 ZINC000005675804 170127063 /nfs/dbraw/zinc/12/70/63/170127063.db2.gz OEUXANLCGPEYQZ-NSHDSACASA-N 0 0 298.367 4.600 50 5 CJBARN Cc1ccc2sc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000005710519 170131690 /nfs/dbraw/zinc/13/16/90/170131690.db2.gz RMYYNDBNSAZYID-WEVVVXLNSA-N 0 0 296.351 4.683 50 5 CJBARN O[C@H](c1cc2ccccc2c2ccccc21)C(F)(F)F ZINC000005739769 567859684 /nfs/dbraw/zinc/85/96/84/567859684.db2.gz RCCFBVURWYHUBW-OAHLLOKOSA-N 0 0 276.257 4.589 50 5 CJBARN O[C@@H](c1cccc2c3ccccc3ccc21)C(F)(F)F ZINC000005739833 567859689 /nfs/dbraw/zinc/85/96/89/567859689.db2.gz QLJGUIFMCLXIAY-HNNXBMFYSA-N 0 0 276.257 4.589 50 5 CJBARN O[C@H](c1cccc2c3ccccc3ccc21)C(F)(F)F ZINC000005739835 567859731 /nfs/dbraw/zinc/85/97/31/567859731.db2.gz QLJGUIFMCLXIAY-OAHLLOKOSA-N 0 0 276.257 4.589 50 5 CJBARN CC(C)c1cccc2c1sc1ccccc1c2=O ZINC000005761680 170137826 /nfs/dbraw/zinc/13/78/26/170137826.db2.gz IKVYHNPVKUNCJM-UHFFFAOYSA-N 0 0 254.354 4.538 50 5 CJBARN O=c1c2ccccc2sc2cc3ccccc3cc21 ZINC000005777948 170139706 /nfs/dbraw/zinc/13/97/06/170139706.db2.gz HWRDHOQOYKQNMJ-UHFFFAOYSA-N 0 0 262.333 4.568 50 5 CJBARN Cc1ccsc1/C=C/c1ccc2cccc([N+](=O)[O-])c2n1 ZINC000005898696 170151856 /nfs/dbraw/zinc/15/18/56/170151856.db2.gz QPXZHGQTFRJBMS-BQYQJAHWSA-N 0 0 296.351 4.683 50 5 CJBARN Cc1cccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)c1 ZINC000005937857 170158297 /nfs/dbraw/zinc/15/82/97/170158297.db2.gz WGXZOGVGXIUGMS-VMPITWQZSA-N 0 0 296.351 4.683 50 5 CJBARN O=c1c2ccccc2c2ccccc2c2ccccc21 ZINC000005948917 170160710 /nfs/dbraw/zinc/16/07/10/170160710.db2.gz XJROVMTUTAVKMP-UHFFFAOYSA-N 0 0 256.304 4.506 50 5 CJBARN Clc1ccc2c3[nH]c4ccccc4c3ccc2n1 ZINC000006197876 170182089 /nfs/dbraw/zinc/18/20/89/170182089.db2.gz UHRXVXFEAWJDLC-UHFFFAOYSA-N 0 0 252.704 4.523 50 5 CJBARN Cc1cccc(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)c1 ZINC000006234359 170184369 /nfs/dbraw/zinc/18/43/69/170184369.db2.gz SVJCJTSBHSXJLG-CMDGGOBGSA-N 0 0 290.322 4.622 50 5 CJBARN Cc1ccc(Sc2ccc([N+](=O)[O-])c3cccnc23)cc1 ZINC000006522674 170209472 /nfs/dbraw/zinc/20/94/72/170209472.db2.gz UBBPYKIWIKZAFD-UHFFFAOYSA-N 0 0 296.351 4.603 50 5 CJBARN O=[N+]([O-])c1ccc(NCc2cccc(Cl)c2)c(Cl)c1 ZINC000006529788 170210685 /nfs/dbraw/zinc/21/06/85/170210685.db2.gz HDKQJDBNWLPZLA-UHFFFAOYSA-N 0 0 297.141 4.514 50 5 CJBARN O=[N+]([O-])c1cc(Cl)ccc1SCc1ccccc1F ZINC000006549584 170212041 /nfs/dbraw/zinc/21/20/41/170212041.db2.gz VFZUNDYAUZODFC-UHFFFAOYSA-N 0 0 297.738 4.680 50 5 CJBARN Clc1c2[nH]c3ccccc3c2nc2ccccc21 ZINC000006583621 170215784 /nfs/dbraw/zinc/21/57/84/170215784.db2.gz DUMZYVAZBKDIQG-UHFFFAOYSA-N 0 0 252.704 4.523 50 5 CJBARN CCCCn1c2ccc(F)cc2c2nc3ccccc3nc21 ZINC000006629462 170220387 /nfs/dbraw/zinc/22/03/87/170220387.db2.gz HZNFKWSUZUXNNB-UHFFFAOYSA-N 0 0 293.345 4.677 50 5 CJBARN c1ccc2c(c1)[nH]c1c2ccc2c3ccccc3[nH]c21 ZINC000006745008 170238888 /nfs/dbraw/zinc/23/88/88/170238888.db2.gz NSNKTSSANPWFJA-UHFFFAOYSA-N 0 0 256.308 4.956 50 5 CJBARN Cc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)s1 ZINC000006831663 170247954 /nfs/dbraw/zinc/24/79/54/170247954.db2.gz FHTHDMTUMHJWSU-CSKARUKUSA-N 0 0 296.351 4.683 50 5 CJBARN Cc1ccccc1/C=C/c1ccc2cccc([N+](=O)[O-])c2n1 ZINC000006831939 170247886 /nfs/dbraw/zinc/24/78/86/170247886.db2.gz UDLIELXAJGNCNT-PKNBQFBNSA-N 0 0 290.322 4.622 50 5 CJBARN Cc1cccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)c1 ZINC000006831984 170247879 /nfs/dbraw/zinc/24/78/79/170247879.db2.gz WKZGFVNMSNGRRQ-CSKARUKUSA-N 0 0 290.322 4.622 50 5 CJBARN O[C@@H](c1cc2ccccc2c2ccccc21)C(F)(F)F ZINC000006864872 170251091 /nfs/dbraw/zinc/25/10/91/170251091.db2.gz RCCFBVURWYHUBW-HNNXBMFYSA-N 0 0 276.257 4.589 50 5 CJBARN CCc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000006872222 170251899 /nfs/dbraw/zinc/25/18/99/170251899.db2.gz HLYQUDIDHWRXNQ-UHFFFAOYSA-N 0 0 276.723 4.554 50 5 CJBARN Cc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc2c1 ZINC000006912813 170255138 /nfs/dbraw/zinc/25/51/38/170255138.db2.gz LYECLGKYALSACZ-XVNBXDOJSA-N 0 0 290.322 4.622 50 5 CJBARN Cc1ccc2nc3cccc4c3c(c2c1)-c1ccccc1C4=O ZINC000006996197 170260749 /nfs/dbraw/zinc/26/07/49/170260749.db2.gz ACWAEBAWBVCRQM-UHFFFAOYSA-N 0 0 295.341 4.908 50 5 CJBARN Cc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)ccc2c1 ZINC000007586273 170291607 /nfs/dbraw/zinc/29/16/07/170291607.db2.gz WMUIPIGTNMQLTN-SOFGYWHQSA-N 0 0 290.322 4.622 50 5 CJBARN Cc1ccc2sc(/C=C/c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000007716543 170298802 /nfs/dbraw/zinc/29/88/02/170298802.db2.gz GFFGMEASLZCNLI-SOFGYWHQSA-N 0 0 296.351 4.683 50 5 CJBARN Cc1ccc(/C=C/c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000007746018 170300374 /nfs/dbraw/zinc/30/03/74/170300374.db2.gz PJLRRAPZLTZXPA-CMDGGOBGSA-N 0 0 296.351 4.683 50 5 CJBARN Cc1ccccc1/C=C/c1nc2cc([N+](=O)[O-])ccc2s1 ZINC000007746227 170300546 /nfs/dbraw/zinc/30/05/46/170300546.db2.gz NPLHFBHPKRFJHO-RMKNXTFCSA-N 0 0 296.351 4.683 50 5 CJBARN Cc1cc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc12 ZINC000007847505 170305330 /nfs/dbraw/zinc/30/53/30/170305330.db2.gz PFEOIYSKPCSNBK-UHFFFAOYSA-N 0 0 298.729 4.772 50 5 CJBARN O=[N+]([O-])c1ccc(Oc2ccccc2Cl)c(Cl)c1 ZINC000008080215 170318312 /nfs/dbraw/zinc/31/83/12/170318312.db2.gz FJASQSODYGCTBH-UHFFFAOYSA-N 0 0 284.098 4.694 50 5 CJBARN C/C(Cl)=C\Cc1c(C)[nH]c2c3ccccc3ccc2c1=O ZINC000008574691 170341468 /nfs/dbraw/zinc/34/14/68/170341468.db2.gz LZGLSNOSGGDQJB-YRNVUSSQSA-N 0 0 297.785 4.675 50 5 CJBARN O=[N+]([O-])c1cc(C(F)(F)F)cc2c1Oc1ccccc1O2 ZINC000008816503 170356520 /nfs/dbraw/zinc/35/65/20/170356520.db2.gz YRHOHABEWDKYPS-UHFFFAOYSA-N 0 0 297.188 4.512 50 5 CJBARN O=c1[nH]c2ccc(Cl)cc2c2c3ccccc3sc21 ZINC000010493977 170408318 /nfs/dbraw/zinc/40/83/18/170408318.db2.gz YZSKTPQEGSCKAI-UHFFFAOYSA-N 0 0 285.755 4.549 50 5 CJBARN Cc1oc2cc3oc(=O)c4ccccc4c3c(C)c2c1C ZINC000011691906 567926591 /nfs/dbraw/zinc/92/65/91/567926591.db2.gz NXZFWOMPGSMZFU-UHFFFAOYSA-N 0 0 278.307 4.618 50 5 CJBARN CCCSc1nc2ccccc2c2nc3ccccc3n21 ZINC000012695602 566864184 /nfs/dbraw/zinc/86/41/84/566864184.db2.gz ZZCAUBWZYHUQGC-UHFFFAOYSA-N 0 0 293.395 4.538 50 5 CJBARN CCOc1nc2ccccc2c2cc3ccccc3cc21 ZINC000013217006 170540063 /nfs/dbraw/zinc/54/00/63/170540063.db2.gz BRHZZHJJYVBMLW-UHFFFAOYSA-N 0 0 273.335 4.940 50 5 CJBARN C/C(=C\c1cc2ccccc2c2ccccc12)[N+](=O)[O-] ZINC000013409536 567866041 /nfs/dbraw/zinc/86/60/41/567866041.db2.gz XIPWFWNFVWILAC-ZRDIBKRKSA-N 0 0 263.296 4.631 50 5 CJBARN c1ccc2c(c1)[nH]c1cc3[nH]c4ccccc4c3cc12 ZINC000016697844 170710170 /nfs/dbraw/zinc/71/01/70/170710170.db2.gz UVHIWKCVGUMHNB-UHFFFAOYSA-N 0 0 256.308 4.956 50 5 CJBARN CCC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)CC)c1 ZINC000019898275 567122078 /nfs/dbraw/zinc/12/20/78/567122078.db2.gz IAYZJMIHAWOMOQ-UHFFFAOYSA-N 0 0 279.380 4.676 50 5 CJBARN CC(C)(C)c1ccc2oc3c(oc(=O)c4ccccc34)c2c1 ZINC000019941811 567125117 /nfs/dbraw/zinc/12/51/17/567125117.db2.gz FJPDRTZEFRDSQC-UHFFFAOYSA-N 0 0 292.334 4.990 50 5 CJBARN Cc1cccc2c(C)c3c(F)c(F)c(F)c(F)c3nc12 ZINC000020060326 567126508 /nfs/dbraw/zinc/12/65/08/567126508.db2.gz ZXSCYEBYZRUWAR-UHFFFAOYSA-N 0 0 279.236 4.561 50 5 CJBARN Brc1ccc2cc3ccccc3cc2c1 ZINC000032098668 567885397 /nfs/dbraw/zinc/88/53/97/567885397.db2.gz PYXBCVWIECUMDW-UHFFFAOYSA-N 0 0 257.130 4.756 50 5 CJBARN CCCCn1c2ccccc2c(=O)c2cc(Cl)ccc21 ZINC000032264387 171722799 /nfs/dbraw/zinc/72/27/99/171722799.db2.gz VYMSWGOFSKMMCE-UHFFFAOYSA-N 0 0 285.774 4.608 50 5 CJBARN CC(C)(C)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000033639613 567927897 /nfs/dbraw/zinc/92/78/97/567927897.db2.gz TYABARRZSWMSHQ-UHFFFAOYSA-N 0 0 255.317 4.559 50 5 CJBARN COc1ccc2ncc3sc4ccccc4c3c2c1 ZINC000034188658 567088977 /nfs/dbraw/zinc/08/89/77/567088977.db2.gz KILBRVYOEDVOGY-UHFFFAOYSA-N 0 0 265.337 4.611 50 5 CJBARN COc1cc2ncc3sc4ccccc4c3c2cc1OC ZINC000034203765 567088998 /nfs/dbraw/zinc/08/89/98/567088998.db2.gz ZIQYKMOZTCMTCB-UHFFFAOYSA-N 0 0 295.363 4.620 50 5 CJBARN Clc1c2oc3ccccc3c2nc2ccccc21 ZINC000034436132 171839476 /nfs/dbraw/zinc/83/94/76/171839476.db2.gz HRDMDJDWZDIBRL-UHFFFAOYSA-N 0 0 253.688 4.788 50 5 CJBARN O=[N+]([O-])c1cccc(NCc2ccc(Cl)cc2Cl)c1 ZINC000034924907 171893475 /nfs/dbraw/zinc/89/34/75/171893475.db2.gz ISZOLSBJININMM-UHFFFAOYSA-N 0 0 297.141 4.514 50 5 CJBARN c1ccc2c(c1)nc(N1CCCCCC1)c1ccccc21 ZINC000035188591 172043405 /nfs/dbraw/zinc/04/34/05/172043405.db2.gz KWRPLALZCYOWQM-UHFFFAOYSA-N 0 0 276.383 4.768 50 5 CJBARN Cc1cc(/C=C2\C=Cc3ccccc32)cc(C)c1[N+](=O)[O-] ZINC000036381102 172627283 /nfs/dbraw/zinc/62/72/83/172627283.db2.gz GHKIVLHWRRGJGB-LFIBNONCSA-N 0 0 277.323 4.779 50 5 CJBARN CSc1ccc(/C=C2\C=Cc3ccc([N+](=O)[O-])cc32)cc1 ZINC000036382756 567000837 /nfs/dbraw/zinc/00/08/37/567000837.db2.gz HHOXGSRJQWXKQD-GXDHUFHOSA-N 0 0 295.363 4.884 50 5 CJBARN O=[N+]([O-])c1ccc2nc(SC3CCCCC3)sc2c1 ZINC000040544629 174324424 /nfs/dbraw/zinc/32/44/24/174324424.db2.gz QJLZIEQKECXJDF-UHFFFAOYSA-N 0 0 294.401 4.629 50 5 CJBARN Brc1ccc2c(ccc3ccccc32)c1 ZINC000049588611 570350975 /nfs/dbraw/zinc/35/09/75/570350975.db2.gz SQTPFYJEKHTINP-UHFFFAOYSA-N 0 0 257.130 4.756 50 5 CJBARN O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCc1ccccc1 ZINC000071772428 567914915 /nfs/dbraw/zinc/91/49/15/567914915.db2.gz CVQQICIZHFVLCR-UHFFFAOYSA-N 0 0 297.141 4.514 50 5 CJBARN Brc1cccc2cc3ccccc3cc12 ZINC000071791196 176263022 /nfs/dbraw/zinc/26/30/22/176263022.db2.gz XMWJLKOCNKJERQ-UHFFFAOYSA-N 0 0 257.130 4.756 50 5 CJBARN Cc1sc(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 ZINC000071971752 176305831 /nfs/dbraw/zinc/30/58/31/176305831.db2.gz RXSFBSYDSRINBI-UHFFFAOYSA-N 0 0 296.351 4.694 50 5 CJBARN Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000071971759 176306036 /nfs/dbraw/zinc/30/60/36/176306036.db2.gz DTHXXNBAWFKDCT-UHFFFAOYSA-N 0 0 296.351 4.694 50 5 CJBARN Cc1sc(-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 ZINC000071971778 176305820 /nfs/dbraw/zinc/30/58/20/176305820.db2.gz BXRAVDFIDAZYIH-UHFFFAOYSA-N 0 0 296.351 4.694 50 5 CJBARN Cc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000071971785 176305999 /nfs/dbraw/zinc/30/59/99/176305999.db2.gz KMTSAUPJVAECLQ-UHFFFAOYSA-N 0 0 296.351 4.694 50 5 CJBARN CC(C)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 ZINC000073640016 567902862 /nfs/dbraw/zinc/90/28/62/567902862.db2.gz BZGXKWKKXKIKGI-UHFFFAOYSA-N 0 0 282.299 4.526 50 5 CJBARN O=[N+]([O-])c1ccc2nc(-c3cccc4ccccc43)oc2c1 ZINC000073640034 567903033 /nfs/dbraw/zinc/90/30/33/567903033.db2.gz NTKDCWUNQWAEAU-UHFFFAOYSA-N 0 0 290.278 4.556 50 5 CJBARN CSc1ccc(/C=C2/C=Cc3ccc([N+](=O)[O-])cc32)cc1 ZINC000075260356 566938238 /nfs/dbraw/zinc/93/82/38/566938238.db2.gz HHOXGSRJQWXKQD-UVTDQMKNSA-N 0 0 295.363 4.884 50 5 CJBARN O=[N+]([O-])c1cccc(-c2cc(Cl)cc(Cl)c2)c1 ZINC000082046445 570395559 /nfs/dbraw/zinc/39/55/59/570395559.db2.gz XTBNXSKCTLZMHG-UHFFFAOYSA-N 0 0 268.099 4.569 50 5 CJBARN O=[N+]([O-])c1cccc(-c2ccc(Cl)c(Cl)c2)c1 ZINC000085476997 179079632 /nfs/dbraw/zinc/07/96/32/179079632.db2.gz JRUIENJXVUJBCT-UHFFFAOYSA-N 0 0 268.099 4.569 50 5 CJBARN Cn1c2ccc(C(C)(C)C)cc2c2nc3ccccc3nc21 ZINC000096026324 185067530 /nfs/dbraw/zinc/06/75/30/185067530.db2.gz XOGSBNVPWJAAKS-UHFFFAOYSA-N 0 0 289.382 4.572 50 5 CJBARN Oc1cccc(Cc2c3ccccc3nc3ccccc32)c1 ZINC000096028080 567138419 /nfs/dbraw/zinc/13/84/19/567138419.db2.gz KZGHOMZQPLUYSY-UHFFFAOYSA-N 0 0 285.346 4.684 50 5 CJBARN Oc1ccc(Cc2c3ccccc3nc3ccccc32)cc1 ZINC000096028081 567137981 /nfs/dbraw/zinc/13/79/81/567137981.db2.gz CSSLQOODPJSLNU-UHFFFAOYSA-N 0 0 285.346 4.684 50 5 CJBARN COc1ccc(Cc2c3ccccc3nc3ccccc32)cc1 ZINC000096028089 185067672 /nfs/dbraw/zinc/06/76/72/185067672.db2.gz USNKTEVHGLOZIA-UHFFFAOYSA-N 0 0 299.373 4.987 50 5 CJBARN CC(C)(C)c1ccc2[nH]c3nc4ccccc4nc3c2c1 ZINC000096319289 256889318 /nfs/dbraw/zinc/88/93/18/256889318.db2.gz HOYSWDLUDXCUCK-UHFFFAOYSA-N 0 0 275.355 4.562 50 5 CJBARN O=[N+]([O-])c1c2c(ccc1Cl)[nH]c1ccc(Cl)cc12 ZINC000096562206 567143744 /nfs/dbraw/zinc/14/37/44/567143744.db2.gz VFMZPFCUWFFIKU-UHFFFAOYSA-N 0 0 281.098 4.536 50 5 CJBARN Cc1ccc2nc(/C=C\c3cccc([N+](=O)[O-])c3)ccc2c1 ZINC000096759328 185111192 /nfs/dbraw/zinc/11/11/92/185111192.db2.gz WMUIPIGTNMQLTN-VURMDHGXSA-N 0 0 290.322 4.622 50 5 CJBARN Cc1ccc(/C=C\c2ccc3cccc([N+](=O)[O-])c3n2)s1 ZINC000096792272 185114916 /nfs/dbraw/zinc/11/49/16/185114916.db2.gz FHTHDMTUMHJWSU-NTMALXAHSA-N 0 0 296.351 4.683 50 5 CJBARN Cc1ccc2sc(/C=C\c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000097992895 534541449 /nfs/dbraw/zinc/54/14/49/534541449.db2.gz GFFGMEASLZCNLI-VURMDHGXSA-N 0 0 296.351 4.683 50 5 CJBARN O=[N+]([O-])c1ccc(SC2CCCCC2)c2ccncc21 ZINC000098065910 567939427 /nfs/dbraw/zinc/93/94/27/567939427.db2.gz UOOLICFDRUGLNP-UHFFFAOYSA-N 0 0 288.372 4.568 50 5 CJBARN CN1C=CC=C/C1=C/c1c2ccccc2nc2ccccc12 ZINC000104704639 186017739 /nfs/dbraw/zinc/01/77/39/186017739.db2.gz QSYXRVPWMBCROS-PFONDFGASA-N 0 0 284.362 4.744 50 5 CJBARN Cc1ccc2c(c1)c(=O)c1cc(C)ccc1n2-c1ccccc1 ZINC000116661612 567093338 /nfs/dbraw/zinc/09/33/38/567093338.db2.gz ZFGJBTQJOSUQPV-UHFFFAOYSA-N 0 0 299.373 4.761 50 5 CJBARN O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2-c1ccccc1 ZINC000196255610 570291513 /nfs/dbraw/zinc/29/15/13/570291513.db2.gz DWBVPXSJQPWOTO-UHFFFAOYSA-N 0 0 288.306 4.692 50 5 CJBARN COc1ccc2ncc3sc4ccc(F)cc4c3c2c1 ZINC000252494117 570322887 /nfs/dbraw/zinc/32/28/87/570322887.db2.gz NLKAHEYMPMUROE-UHFFFAOYSA-N 0 0 283.327 4.750 50 5 CJBARN FC(F)(F)c1ccc2nnc3ccc4ccccc4c3c2c1 ZINC000252506327 570322972 /nfs/dbraw/zinc/32/29/72/570322972.db2.gz VZGZXVZVXWQGAY-UHFFFAOYSA-N 0 0 298.267 4.955 50 5 CJBARN CC(C)(C)c1csc(/C=C\c2csc([N+](=O)[O-])c2)n1 ZINC000504285717 332707499 /nfs/dbraw/zinc/70/74/99/332707499.db2.gz DSBKXMPCQBFUEA-PLNGDYQASA-N 0 0 294.401 4.581 50 5 CJBARN Cc1cc([N+](=O)[O-])c(C)cc1SCc1ccccc1 ZINC000584880182 567859937 /nfs/dbraw/zinc/85/99/37/567859937.db2.gz DJGONJRZSRNFCC-UHFFFAOYSA-N 0 0 273.357 4.504 50 5 CJBARN CC(C)(C)c1cccc(-c2ccc([N+](=O)[O-])c(F)c2)c1 ZINC000725269442 567924512 /nfs/dbraw/zinc/92/45/12/567924512.db2.gz LCMZBYAHRXSEPF-UHFFFAOYSA-N 0 0 273.307 4.698 50 5 CJBARN CC(C)(C)c1cccc(-c2cc([N+](=O)[O-])ccc2F)c1 ZINC000725269654 567924311 /nfs/dbraw/zinc/92/43/11/567924311.db2.gz PCQXQSSLGINBPR-UHFFFAOYSA-N 0 0 273.307 4.698 50 5 CJBARN CC(C)(C)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000725269752 567924535 /nfs/dbraw/zinc/92/45/35/567924535.db2.gz QFLDHEUSWPVNNY-UHFFFAOYSA-N 0 0 255.317 4.559 50 5 CJBARN