smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)ccc1NCc1ccc([N+](=O)[O-])o1 ZINC000080359429 178200977 /nfs/dbraw/zinc/20/09/77/178200977.db2.gz HDHGHTQDXWRODC-UHFFFAOYSA-N 0 0 248.238 2.814 10 5 BFBERN Cc1cc([N+](=O)[O-])ccc1N[C@@H]1C[C@@H]1C ZINC000052291995 178273309 /nfs/dbraw/zinc/27/33/09/178273309.db2.gz DOAWSYHAPSOOGZ-GZMMTYOYSA-N 0 0 206.245 2.724 10 5 BFBERN Cc1cc([N+](=O)[O-])cnc1N[C@@H](C)C1CC1 ZINC000052812327 178275210 /nfs/dbraw/zinc/27/52/10/178275210.db2.gz YKWSHKSEVZLROY-QMMMGPOBSA-N 0 0 221.260 2.509 10 5 BFBERN Cc1cc([N+](=O)[O-])cnc1Nc1cccc(N)c1 ZINC000052812151 178275225 /nfs/dbraw/zinc/27/52/25/178275225.db2.gz ZLMPBXDIJUUXQZ-UHFFFAOYSA-N 0 0 244.254 2.624 10 5 BFBERN Cc1noc(/C=C/CC(C)C)c1[N+](=O)[O-] ZINC000149363805 342793142 /nfs/dbraw/zinc/79/31/42/342793142.db2.gz QORSIPGEKMNCMG-GQCTYLIASA-N 0 0 210.233 2.951 10 5 BFBERN CCC[C@@H]1C[C@H]1Nc1ncc([N+](=O)[O-])cc1C ZINC000231664350 398326130 /nfs/dbraw/zinc/32/61/30/398326130.db2.gz UAOWNQJCQTUVIL-MWLCHTKSSA-N 0 0 235.287 2.899 10 5 BFBERN O=c1cc(Cl)nc2c3ccccc3ccn12 ZINC000021987206 343031985 /nfs/dbraw/zinc/03/19/85/343031985.db2.gz BYRWJYALSBHOFU-UHFFFAOYSA-N 0 0 230.654 2.501 10 5 BFBERN O=Cc1cc(F)ccc1-c1ccc([N+](=O)[O-])nc1 ZINC000584880597 343081287 /nfs/dbraw/zinc/08/12/87/343081287.db2.gz ISSHTRHKZXHTEH-UHFFFAOYSA-N 0 0 246.197 2.608 10 5 BFBERN O=Cc1ccc(F)c(-c2ccc([N+](=O)[O-])nc2)c1 ZINC000584881167 343081975 /nfs/dbraw/zinc/08/19/75/343081975.db2.gz YBGIYQGPMVZCQW-UHFFFAOYSA-N 0 0 246.197 2.608 10 5 BFBERN COc1cc(-c2ccc([N+](=O)[O-])cc2)sn1 ZINC000584881217 343081997 /nfs/dbraw/zinc/08/19/97/343081997.db2.gz FPGDFPYPKGXHQI-UHFFFAOYSA-N 0 0 236.252 2.727 10 5 BFBERN O=Cc1ccc(-c2ccc([N+](=O)[O-])nc2)cc1F ZINC000584881036 343082049 /nfs/dbraw/zinc/08/20/49/343082049.db2.gz VKVHHZIXZNVGSU-UHFFFAOYSA-N 0 0 246.197 2.608 10 5 BFBERN CC[C@@H](Nc1ncccc1[N+](=O)[O-])C(C)C ZINC000042591007 362011850 /nfs/dbraw/zinc/01/18/50/362011850.db2.gz KZZUCGGTUPYWTG-SECBINFHSA-N 0 0 223.276 2.836 10 5 BFBERN CCC(=O)CCc1ccc([N+](=O)[O-])cc1 ZINC000036683748 343143449 /nfs/dbraw/zinc/14/34/49/343143449.db2.gz NPZFBLKFBIUDFJ-UHFFFAOYSA-N 0 0 207.229 2.507 10 5 BFBERN CC(=O)Nc1c(C)c([N+](=O)[O-])ccc1Cl ZINC000000157935 187244325 /nfs/dbraw/zinc/24/43/25/187244325.db2.gz WAMJCKGDUUHSKY-UHFFFAOYSA-N 0 0 228.635 2.515 10 5 BFBERN CCCC[C@H](NO)c1cccc([N+](=O)[O-])c1 ZINC000309365221 343333221 /nfs/dbraw/zinc/33/32/21/343333221.db2.gz OGOPKWXGXRFOSI-NSHDSACASA-N 0 0 224.260 2.805 10 5 BFBERN Cc1cc(-c2ccccc2)ncc1[N+](=O)[O-] ZINC000047212031 343559108 /nfs/dbraw/zinc/55/91/08/343559108.db2.gz YLMDFPQYKPZRBF-UHFFFAOYSA-N 0 0 214.224 2.965 10 5 BFBERN O=[N+]([O-])c1cccc(-c2cccnc2F)c1 ZINC000521400306 343615490 /nfs/dbraw/zinc/61/54/90/343615490.db2.gz ITXVMRNHTGUNBA-UHFFFAOYSA-N 0 0 218.187 2.796 10 5 BFBERN C[C@H]1C[C@H]1Nc1cccc(F)c1[N+](=O)[O-] ZINC000052291464 187271633 /nfs/dbraw/zinc/27/16/33/187271633.db2.gz YSFTULDBZQTFJH-IMTBSYHQSA-N 0 0 210.208 2.554 10 5 BFBERN O=C(c1ccc([N+](=O)[O-])cc1)c1cccc(O)c1 ZINC000215561490 349896319 /nfs/dbraw/zinc/89/63/19/349896319.db2.gz SFULYJFPMXXLLE-UHFFFAOYSA-N 0 0 243.218 2.531 10 5 BFBERN O=C(c1ccc([N+](=O)[O-])s1)[C@@H]1CCCS1 ZINC000236397736 344370651 /nfs/dbraw/zinc/37/06/51/344370651.db2.gz GRZJLLFRQLTIEY-LURJTMIESA-N 0 0 243.309 2.735 10 5 BFBERN Cc1cc([N+](=O)[O-])cc(C)c1OC(F)F ZINC000396109367 344604844 /nfs/dbraw/zinc/60/48/44/344604844.db2.gz DZFISOVFFOBAEN-UHFFFAOYSA-N 0 0 217.171 2.813 10 5 BFBERN Cc1cc([N+](=O)[O-])c(C)cc1OC(F)F ZINC000396110761 344605497 /nfs/dbraw/zinc/60/54/97/344605497.db2.gz HMQULTVWRKJGJF-UHFFFAOYSA-N 0 0 217.171 2.813 10 5 BFBERN Cc1ccc(OC(F)F)c([N+](=O)[O-])c1C ZINC000396113859 344605818 /nfs/dbraw/zinc/60/58/18/344605818.db2.gz NWFLAZAXQOXUJE-UHFFFAOYSA-N 0 0 217.171 2.813 10 5 BFBERN Cc1cc(OC(F)F)cc(C)c1[N+](=O)[O-] ZINC000396117414 344606998 /nfs/dbraw/zinc/60/69/98/344606998.db2.gz WTKRBCRFPSMGSH-UHFFFAOYSA-N 0 0 217.171 2.813 10 5 BFBERN Nc1ccc(C(F)(F)F)c([N+](=O)[O-])c1Cl ZINC000396158310 344622106 /nfs/dbraw/zinc/62/21/06/344622106.db2.gz KMDVPOGBFVPYEN-UHFFFAOYSA-N 0 0 240.568 2.849 10 5 BFBERN O=[N+]([O-])c1c(Cl)ccnc1OC(F)(F)F ZINC000238549763 345075476 /nfs/dbraw/zinc/07/54/76/345075476.db2.gz AEQAMAYHXXXHFB-UHFFFAOYSA-N 0 0 242.540 2.542 10 5 BFBERN O=[N+]([O-])c1ccc(CCCCCCO)cc1 ZINC000139905933 345265407 /nfs/dbraw/zinc/26/54/07/345265407.db2.gz VMUBBMZOQRPEES-UHFFFAOYSA-N 0 0 223.272 2.690 10 5 BFBERN CC(C)COCCNc1sccc1[N+](=O)[O-] ZINC000301990449 187302454 /nfs/dbraw/zinc/30/24/54/187302454.db2.gz MPTXDCIBLFWTRH-UHFFFAOYSA-N 0 0 244.316 2.741 10 5 BFBERN CC(C)(C)/N=N/C[C@H](C[N+](=O)[O-])c1ccco1 ZINC000207206328 345771970 /nfs/dbraw/zinc/77/19/70/345771970.db2.gz PRFIJEXRXSAGLV-TWLKNAOBSA-N 0 0 239.275 2.891 10 5 BFBERN Nc1ccc2ccc3ccccc3c(=O)c2c1 ZINC000034614564 345837910 /nfs/dbraw/zinc/83/79/10/345837910.db2.gz DBIYSCYMSMBEDP-UHFFFAOYSA-N 0 0 221.259 2.935 10 5 BFBERN Nc1c(OCc2ccccc2)cccc1[N+](=O)[O-] ZINC000005331678 346188617 /nfs/dbraw/zinc/18/86/17/346188617.db2.gz SLTIDGKIYKFTSN-UHFFFAOYSA-N 0 0 244.250 2.756 10 5 BFBERN O=C(c1ccc([N+](=O)[O-])s1)[C@H]1CCCS1 ZINC000236398561 346235291 /nfs/dbraw/zinc/23/52/91/346235291.db2.gz GRZJLLFRQLTIEY-ZCFIWIBFSA-N 0 0 243.309 2.735 10 5 BFBERN CCO[P@](C)(=O)Oc1ccc([N+](=O)[O-])cc1 ZINC000005861480 346632554 /nfs/dbraw/zinc/63/25/54/346632554.db2.gz BARJAAQSDSOQEY-INIZCTEOSA-N 0 0 245.171 2.833 10 5 BFBERN Cc1nc([N+](=O)[O-])c(Nc2cccc(C)c2)[nH]1 ZINC000004902223 179158748 /nfs/dbraw/zinc/15/87/48/179158748.db2.gz ULVDWGYJQQMXLA-UHFFFAOYSA-N 0 0 232.243 2.678 10 5 BFBERN Cc1cccc([N+](=O)[O-])c1N[C@H]1C[C@@H]1C ZINC000112466087 179206282 /nfs/dbraw/zinc/20/62/82/179206282.db2.gz VIIBEIUIAGKKLT-IUCAKERBSA-N 0 0 206.245 2.724 10 5 BFBERN Cc1cccc2[nH]c3ccccc3c(=O)c12 ZINC000004824994 179208302 /nfs/dbraw/zinc/20/83/02/179208302.db2.gz CVLMVMQNJODBLJ-UHFFFAOYSA-N 0 0 209.248 2.990 10 5 BFBERN O=[N+]([O-])c1ccc2cc(Br)[nH]c2c1 ZINC000204650764 348371597 /nfs/dbraw/zinc/37/15/97/348371597.db2.gz SFZOOEIHEHKAAZ-UHFFFAOYSA-N 0 0 241.044 2.839 10 5 BFBERN Cc1nc(-c2ccc([N+](=O)[O-])o2)cs1 ZINC000002003519 179864785 /nfs/dbraw/zinc/86/47/85/179864785.db2.gz BGWAGUMLJYQZDM-UHFFFAOYSA-N 0 0 210.214 2.620 10 5 BFBERN Cc1nc2cc3ccccc3cc2c(=O)o1 ZINC000027546738 180087465 /nfs/dbraw/zinc/08/74/65/180087465.db2.gz KHSZXXNXORNERH-UHFFFAOYSA-N 0 0 211.220 2.650 10 5 BFBERN CCC[C@H]1C[C@H]1Nc1nccc(C)c1[N+](=O)[O-] ZINC000231662513 351042758 /nfs/dbraw/zinc/04/27/58/351042758.db2.gz GHYCJRNQJZNFJR-VHSXEESVSA-N 0 0 235.287 2.899 10 5 BFBERN C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=O)C1 ZINC000034936664 351350310 /nfs/dbraw/zinc/35/03/10/351350310.db2.gz PWABOFPIUUFTSY-SNVBAGLBSA-N 0 0 248.282 2.644 10 5 BFBERN CSc1ccc([N+](=O)[O-])c(C)c1F ZINC000307012798 351420143 /nfs/dbraw/zinc/42/01/43/351420143.db2.gz QMXWBUFTLZZHDU-UHFFFAOYSA-N 0 0 201.222 2.764 10 5 BFBERN Cc1cc(C(F)F)c([N+](=O)[O-])cc1F ZINC000307133708 351493284 /nfs/dbraw/zinc/49/32/84/351493284.db2.gz YAYWWIKMPDCUGQ-UHFFFAOYSA-N 0 0 205.135 2.980 10 5 BFBERN Cc1ccc(Cl)c([N+](=O)[O-])c1N(C)C ZINC000307169283 351543935 /nfs/dbraw/zinc/54/39/35/351543935.db2.gz XRHWNYNNGXJAIG-UHFFFAOYSA-N 0 0 214.652 2.623 10 5 BFBERN COc1c(C)ccc([N+](=O)[O-])c1Br ZINC000307266193 351814908 /nfs/dbraw/zinc/81/49/08/351814908.db2.gz GIWZEGUGNUIAOS-UHFFFAOYSA-N 0 0 246.060 2.674 10 5 BFBERN O=[N+]([O-])c1ccnc(Cl)c1C(F)(F)F ZINC000307330720 352032392 /nfs/dbraw/zinc/03/23/92/352032392.db2.gz NZPYNBDXUSLODL-UHFFFAOYSA-N 0 0 226.541 2.662 10 5 BFBERN Cc1cc([N+](=O)[O-])cc(C(F)F)c1F ZINC000307364069 352448399 /nfs/dbraw/zinc/44/83/99/352448399.db2.gz JUYOWFMPRXOXGZ-UHFFFAOYSA-N 0 0 205.135 2.980 10 5 BFBERN CCCN(CC)c1ccc(C=O)c([N+](=O)[O-])c1 ZINC000725272348 538104120 /nfs/dbraw/zinc/10/41/20/538104120.db2.gz PFUVHDLVJFMRHR-UHFFFAOYSA-N 0 0 236.271 2.644 10 5 BFBERN O=[N+]([O-])c1c(F)c(F)ccc1C(F)F ZINC000307608187 352667059 /nfs/dbraw/zinc/66/70/59/352667059.db2.gz CYDKATQTTKRYET-UHFFFAOYSA-N 0 0 209.098 2.811 10 5 BFBERN CC[C@@H](O)[C@H](C)Cc1ccc([N+](=O)[O-])cc1 ZINC000082447917 187967224 /nfs/dbraw/zinc/96/72/24/187967224.db2.gz WZJAKUCVEPEWFA-BXKDBHETSA-N 0 0 223.272 2.544 10 5 BFBERN CC(=O)CCOc1ccc([N+](=O)[O-])cc1Cl ZINC000037977472 188290277 /nfs/dbraw/zinc/29/02/77/188290277.db2.gz BDGYDKLUCUIMRX-UHFFFAOYSA-N 0 0 243.646 2.606 10 5 BFBERN COc1ccc([N+](=O)[O-])c2nc(C)sc21 ZINC000045236727 188297706 /nfs/dbraw/zinc/29/77/06/188297706.db2.gz GPGKTQWULIGBOR-UHFFFAOYSA-N 0 0 224.241 2.522 10 5 BFBERN Cc1cc(NC(C)(C)C)ncc1[N+](=O)[O-] ZINC000080584570 353392652 /nfs/dbraw/zinc/39/26/52/353392652.db2.gz UZAMUPGGHKVUCK-UHFFFAOYSA-N 0 0 209.249 2.509 10 5 BFBERN CC(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1C ZINC000014983196 363366752 /nfs/dbraw/zinc/36/67/52/363366752.db2.gz NRNXULRCOHMJHS-UHFFFAOYSA-N 0 0 228.635 2.515 10 5 BFBERN CCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1F ZINC000035333636 357187589 /nfs/dbraw/zinc/18/75/89/357187589.db2.gz RNVKCYZZDSDDLB-UHFFFAOYSA-N 0 0 247.609 2.564 10 5 BFBERN Cc1ccc([N+](=O)[O-])c([C@H](O)c2ccco2)c1 ZINC000584604205 358263269 /nfs/dbraw/zinc/26/32/69/358263269.db2.gz SRPLLVSIHBKPQE-LBPRGKRZSA-N 0 0 233.223 2.578 10 5 BFBERN CCO[P@](=O)(CC)c1ccc([N+](=O)[O-])cc1 ZINC000584604566 358263771 /nfs/dbraw/zinc/26/37/71/358263771.db2.gz WZVWLGABPSMWAW-MRXNPFEDSA-N 0 0 243.199 2.555 10 5 BFBERN Cc1ccc2c(c1)oc1cccnc1c2=O ZINC000584615676 358280584 /nfs/dbraw/zinc/28/05/84/358280584.db2.gz DBKPGXPNHXTPOY-UHFFFAOYSA-N 0 0 211.220 2.650 10 5 BFBERN Cn1cc(Cl)c2cc([N+](=O)[O-])ccc21 ZINC000584631339 358286933 /nfs/dbraw/zinc/28/69/33/358286933.db2.gz LYUSJMNRZMLAGH-UHFFFAOYSA-N 0 0 210.620 2.740 10 5 BFBERN C[C@H](CCC(=O)c1c[nH]c2ccccc12)[N+](=O)[O-] ZINC000584620462 358287687 /nfs/dbraw/zinc/28/76/87/358287687.db2.gz PNENLZBPGURORW-SECBINFHSA-N 0 0 246.266 2.796 10 5 BFBERN C[C@H](Nc1ccsc1[N+](=O)[O-])C1CC1 ZINC000306181251 358996947 /nfs/dbraw/zinc/99/69/47/358996947.db2.gz UEJDMTNTILNAHG-LURJTMIESA-N 0 0 212.274 2.867 10 5 BFBERN O=[N+]([O-])c1cc(Cl)c(Cl)cc1NO ZINC000306479497 360119514 /nfs/dbraw/zinc/11/95/14/360119514.db2.gz DZGHYYKJVYSRLB-UHFFFAOYSA-N 0 0 223.015 2.703 10 5 BFBERN CC(=O)CCSc1ccc([N+](=O)[O-])cc1 ZINC000006820834 360935155 /nfs/dbraw/zinc/93/51/55/360935155.db2.gz KQUVOEIMFCZXIH-UHFFFAOYSA-N 0 0 225.269 2.666 10 5 BFBERN O=[N+]([O-])c1nc(OC(F)(F)F)ccc1Cl ZINC000238534926 361141644 /nfs/dbraw/zinc/14/16/44/361141644.db2.gz ZGXBOLCIUGJZJQ-UHFFFAOYSA-N 0 0 242.540 2.542 10 5 BFBERN CSc1c(C)cc([N+](=O)[O-])cc1F ZINC000306632907 361364017 /nfs/dbraw/zinc/36/40/17/361364017.db2.gz CVVYZQUHYSXBIV-UHFFFAOYSA-N 0 0 201.222 2.764 10 5 BFBERN O=C1CC2(CCCC2)Oc2ccc([N+](=O)[O-])cc21 ZINC000196888437 368397694 /nfs/dbraw/zinc/39/76/94/368397694.db2.gz JVNWEYGQAYMBSI-UHFFFAOYSA-N 0 0 247.250 2.873 10 5 BFBERN Cc1cnc2c(N)nc3ccccc3c2c1 ZINC000115150264 368976124 /nfs/dbraw/zinc/97/61/24/368976124.db2.gz IBOLXYPGSLSABC-UHFFFAOYSA-N 0 0 209.252 2.674 10 5 BFBERN Cc1cccc2nc(N)c3ncccc3c12 ZINC000115193246 368980032 /nfs/dbraw/zinc/98/00/32/368980032.db2.gz FZQSGEZDNGXPGW-UHFFFAOYSA-N 0 0 209.252 2.674 10 5 BFBERN COc1cc(-c2cccnc2)ccc1[N+](=O)[O-] ZINC000118293366 371008466 /nfs/dbraw/zinc/00/84/66/371008466.db2.gz MNLUPLMDEXISFP-UHFFFAOYSA-N 0 0 230.223 2.665 10 5 BFBERN O=[N+]([O-])c1cccc(-n2ncc3ccccc32)c1 ZINC000021988148 371510247 /nfs/dbraw/zinc/51/02/47/371510247.db2.gz PFGIPNGVZVPQFS-UHFFFAOYSA-N 0 0 239.234 2.934 10 5 BFBERN CNc1cc(C)c(Br)c([N+](=O)[O-])c1 ZINC000306602309 372044870 /nfs/dbraw/zinc/04/48/70/372044870.db2.gz KXFAGDFZXABMHL-UHFFFAOYSA-N 0 0 245.076 2.707 10 5 BFBERN Cc1cnc(NCc2ccccc2)cc1[N+](=O)[O-] ZINC000133576172 372077360 /nfs/dbraw/zinc/07/73/60/372077360.db2.gz UYPDTLVXRRRVIT-UHFFFAOYSA-N 0 0 243.266 2.910 10 5 BFBERN CSc1cc(C)c(F)c([N+](=O)[O-])c1 ZINC000307642170 372134508 /nfs/dbraw/zinc/13/45/08/372134508.db2.gz LCWBEMHGOBINHD-UHFFFAOYSA-N 0 0 201.222 2.764 10 5 BFBERN CC[C@@H](Nc1ccc([N+](=O)[O-])cn1)C(C)C ZINC000042590760 374276072 /nfs/dbraw/zinc/27/60/72/374276072.db2.gz VMQRLUMRZBIORZ-SNVBAGLBSA-N 0 0 223.276 2.836 10 5 BFBERN CC/C(=C\c1ccc(F)cc1F)[N+](=O)[O-] ZINC000042905908 374298831 /nfs/dbraw/zinc/29/88/31/374298831.db2.gz ZDTVFMOSAFPLBY-WEVVVXLNSA-N 0 0 213.183 2.992 10 5 BFBERN O=[N+]([O-])c1cc2nc(Cl)ccc2cc1F ZINC000082164083 182925812 /nfs/dbraw/zinc/92/58/12/182925812.db2.gz ZZNOOBPXHNDXMD-UHFFFAOYSA-N 0 0 226.594 2.936 10 5 BFBERN O=[N+]([O-])c1ccc(F)c(NCc2ccc[nH]2)c1 ZINC000051788724 182932866 /nfs/dbraw/zinc/93/28/66/182932866.db2.gz BGNHSFPFOSYYOG-UHFFFAOYSA-N 0 0 235.218 2.674 10 5 BFBERN O=[N+]([O-])c1cccc(-c2nc3cccnc3[nH]2)c1 ZINC000005117152 182944322 /nfs/dbraw/zinc/94/43/22/182944322.db2.gz QYNKRSWQVLQTDJ-UHFFFAOYSA-N 0 0 240.222 2.533 10 5 BFBERN O=[N+]([O-])c1cccc2nc(Cl)nc(Cl)c21 ZINC000129317117 182947671 /nfs/dbraw/zinc/94/76/71/182947671.db2.gz GFQCKTKCUQZSOG-UHFFFAOYSA-N 0 0 244.037 2.845 10 5 BFBERN O=c1ccc2ccc3ccc(=O)c4ccc1c2c34 ZINC000000354958 183001190 /nfs/dbraw/zinc/00/11/90/183001190.db2.gz XETOQIJGUBNXLQ-UHFFFAOYSA-N 0 0 232.238 2.742 10 5 in-vitro BFBERN [O-][n+]1cnc2ccc3cccc4ccc1c2c34 ZINC000004601552 183253385 /nfs/dbraw/zinc/25/33/85/183253385.db2.gz ZJZHTNUCYAPWCF-UHFFFAOYSA-N 0 0 221.239 2.504 10 5 BFBERN CCCOC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000005310636 169298987 /nfs/dbraw/zinc/29/89/87/169298987.db2.gz UQXHVOOECLQQHK-UHFFFAOYSA-N 0 0 224.216 2.553 10 5 BFBERN CCC[C@H]1C[C@@H]1[NH2+]Cc1csc([N+](=O)[O-])c1 ZINC000165029784 384368205 /nfs/dbraw/zinc/36/82/05/384368205.db2.gz VFIUDSQOKQEZSI-UWVGGRQHSA-N 0 0 240.328 2.935 10 5 BFBERN COc1cc(OC(F)F)cc([N+](=O)[O-])c1C ZINC000575664109 384427284 /nfs/dbraw/zinc/42/72/84/384427284.db2.gz AYHBTGJPSKIKDV-UHFFFAOYSA-N 0 0 233.170 2.513 10 5 BFBERN O=[N+]([O-])c1ccc2ncc(Cl)cc2c1 ZINC000098179380 384497078 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/nfs/dbraw/zinc/17/15/61/178171561.db2.gz BMUPHJOAJQOHHV-UHFFFAOYSA-N 0 0 246.270 2.547 10 5 BFBERN Cc1cc(N[C@H]2C[C@H]2C)c(F)cc1[N+](=O)[O-] ZINC000309432725 178191641 /nfs/dbraw/zinc/19/16/41/178191641.db2.gz XXUKSHPLWHQACQ-MUWHJKNJSA-N 0 0 224.235 2.863 10 5 BFBERN CN(Cc1ccccc1[N+](=O)[O-])C(F)(F)F ZINC000095074805 398279815 /nfs/dbraw/zinc/27/98/15/398279815.db2.gz BXIBRCIFOKXFKW-UHFFFAOYSA-N 0 0 234.177 2.546 10 5 BFBERN CN(c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000095074355 398279878 /nfs/dbraw/zinc/27/98/78/398279878.db2.gz SHLIKBWZELGYHI-UHFFFAOYSA-N 0 0 220.150 2.551 10 5 BFBERN O=[N+]([O-])c1ccc(COc2ccc(O)cc2)cc1 ZINC000037324187 361905662 /nfs/dbraw/zinc/90/56/62/361905662.db2.gz OOWZNXYWXVXDSB-UHFFFAOYSA-N 0 0 245.234 2.879 10 5 BFBERN Cc1cc2cc[nH]c(=O)c2c2ccccc12 ZINC000138436512 342846358 /nfs/dbraw/zinc/84/63/58/342846358.db2.gz GUXQXNKEQWPGBY-UHFFFAOYSA-N 0 0 209.248 2.990 10 5 BFBERN CCCCCCCCC[C@@H](O)C[N+](=O)[O-] ZINC000059995309 342880111 /nfs/dbraw/zinc/88/01/11/342880111.db2.gz VIUFBAWQMMGOPR-LLVKDONJSA-N 0 0 217.309 2.765 10 5 BFBERN O=[N+]([O-])c1ccc2cnn([C@H]3CCCCO3)c2c1 ZINC000034543199 346909517 /nfs/dbraw/zinc/90/95/17/346909517.db2.gz OIFSKQHPJITOPF-GFCCVEGCSA-N 0 0 247.254 2.644 10 5 BFBERN CCc1ccc(Br)c([N+](=O)[O-])c1 ZINC000033836426 529589358 /nfs/dbraw/zinc/58/93/58/529589358.db2.gz MXBMKNNPFIPIBM-UHFFFAOYSA-N 0 0 230.061 2.920 10 5 BFBERN O=Cc1sccc1-c1ccc([N+](=O)[O-])nc1 ZINC000584881012 343082013 /nfs/dbraw/zinc/08/20/13/343082013.db2.gz UQJOQWZHZFTAAI-UHFFFAOYSA-N 0 0 234.236 2.531 10 5 BFBERN CC[C@H](Nc1ncccc1[N+](=O)[O-])C(C)C ZINC000042591004 362011443 /nfs/dbraw/zinc/01/14/43/362011443.db2.gz KZZUCGGTUPYWTG-VIFPVBQESA-N 0 0 223.276 2.836 10 5 BFBERN Cc1c(/C=C/[N+](=O)[O-])[nH]c2ccccc12 ZINC000039381760 343125278 /nfs/dbraw/zinc/12/52/78/343125278.db2.gz SFHWCMZKSBDCEN-VOTSOKGWSA-N 0 0 202.213 2.724 10 5 BFBERN COc1cc(N[C@@H]2C[C@@H]2C)c([N+](=O)[O-])cc1C ZINC000310295664 343419730 /nfs/dbraw/zinc/41/97/30/343419730.db2.gz OURUNVCIDOUZIQ-IONNQARKSA-N 0 0 236.271 2.732 10 5 BFBERN COc1cc(N[C@@H]2C[C@H]2C)c([N+](=O)[O-])cc1C ZINC000310295665 343419785 /nfs/dbraw/zinc/41/97/85/343419785.db2.gz OURUNVCIDOUZIQ-VXNVDRBHSA-N 0 0 236.271 2.732 10 5 BFBERN O=[N+]([O-])c1ccc2c(c1)CC[N@H+](C1CCC1)CC2 ZINC000202484361 343429126 /nfs/dbraw/zinc/42/91/26/343429126.db2.gz VXDYJULKHQXMAM-UHFFFAOYSA-N 0 0 246.310 2.548 10 5 BFBERN O=[N+]([O-])c1ccc(-c2cccnc2)s1 ZINC000013607081 343585108 /nfs/dbraw/zinc/58/51/08/343585108.db2.gz RNWSTVKLOPFKBR-UHFFFAOYSA-N 0 0 206.226 2.718 10 5 BFBERN O=[N+]([O-])c1c(Cl)nccc1OC(F)(F)F ZINC000238538454 344538007 /nfs/dbraw/zinc/53/80/07/344538007.db2.gz XGOSBSMCGJOHIW-UHFFFAOYSA-N 0 0 242.540 2.542 10 5 BFBERN Cc1c(OC(F)(F)F)cc(F)cc1[N+](=O)[O-] ZINC000396114237 344605793 /nfs/dbraw/zinc/60/57/93/344605793.db2.gz FKEQOPYRKCXZLS-UHFFFAOYSA-N 0 0 239.124 2.941 10 5 BFBERN CC[C@H](O)[C@H](C)CCc1ccccc1[N+](=O)[O-] ZINC000104167135 187292358 /nfs/dbraw/zinc/29/23/58/187292358.db2.gz AFOLHXIFSXETFX-MFKMUULPSA-N 0 0 237.299 2.934 10 5 BFBERN Cc1ccc(N[C@H](C)c2cc[nH]n2)cc1[N+](=O)[O-] ZINC000037907736 178776546 /nfs/dbraw/zinc/77/65/46/178776546.db2.gz GYFAGBFTBKWLKS-SECBINFHSA-N 0 0 246.270 2.799 10 5 BFBERN O=[N+]([O-])c1ccccc1-c1nc2cc[nH]cc-2n1 ZINC000005117310 344949734 /nfs/dbraw/zinc/94/97/34/344949734.db2.gz IOVKJTYJINNZEP-UHFFFAOYSA-N 0 0 240.222 2.533 10 5 BFBERN O=[N+]([O-])c1c(Cl)cccc1OC(F)F ZINC000002529892 187298852 /nfs/dbraw/zinc/29/88/52/187298852.db2.gz OYQMMAGJQDIXMD-UHFFFAOYSA-N 0 0 223.562 2.850 10 5 BFBERN O=[N+]([O-])c1cc(Cl)cnc1C(F)(F)F ZINC000238582242 345084408 /nfs/dbraw/zinc/08/44/08/345084408.db2.gz PREXNNVDLIUHBG-UHFFFAOYSA-N 0 0 226.541 2.662 10 5 BFBERN Cc1ccc([C@H](O)Cc2ccccc2[N+](=O)[O-])o1 ZINC000062138749 178915694 /nfs/dbraw/zinc/91/56/94/178915694.db2.gz GFFADKOOEIOSCE-GFCCVEGCSA-N 0 0 247.250 2.772 10 5 BFBERN C[C@H](Cc1ccccc1Br)[N+](=O)[O-] ZINC000034410627 346267576 /nfs/dbraw/zinc/26/75/76/346267576.db2.gz RCTUUAJMAAYOSZ-SSDOTTSWSA-N 0 0 244.088 2.657 10 5 BFBERN COc1cccc2ncc([N+](=O)[O-])c(Cl)c21 ZINC000585681369 346654089 /nfs/dbraw/zinc/65/40/89/346654089.db2.gz WCZBVBVBEZJZNO-UHFFFAOYSA-N 0 0 238.630 2.805 10 5 BFBERN Cc1cccc2c1[nH]c1c(C)c(N)ccc1c2=O ZINC000082303585 179208401 /nfs/dbraw/zinc/20/84/01/179208401.db2.gz MHSQYORUFGSPSF-UHFFFAOYSA-N 0 0 238.290 2.880 10 5 BFBERN Cc1cccc(-c2cc([N+](=O)[O-])cc(C)n2)n1 ZINC000196749454 347413582 /nfs/dbraw/zinc/41/35/82/347413582.db2.gz ORFPLJJRQOHAMX-UHFFFAOYSA-N 0 0 229.239 2.669 10 5 BFBERN O=[N+]([O-])c1ccc2c(ccn2CCCCCO)c1 ZINC000128486392 347777194 /nfs/dbraw/zinc/77/71/94/347777194.db2.gz NOZZWPNZIQQRJH-UHFFFAOYSA-N 0 0 248.282 2.712 10 5 BFBERN Cc1ccnc(N[C@@H]2CCC[C@H]3C[C@H]32)c1[N+](=O)[O-] ZINC000591994466 347721637 /nfs/dbraw/zinc/72/16/37/347721637.db2.gz XBXPIQOMGGAYJQ-HBNTYKKESA-N 0 0 247.298 2.899 10 5 BFBERN CCCC(CCC)n1ccc([N+](=O)[O-])n1 ZINC000067799486 168584477 /nfs/dbraw/zinc/58/44/77/168584477.db2.gz LNXJNQFOBGXTHY-UHFFFAOYSA-N 0 0 211.265 2.933 10 5 BFBERN CCC[C@H]1C[C@@H]1Nc1ccncc1[N+](=O)[O-] ZINC000231662841 351052311 /nfs/dbraw/zinc/05/23/11/351052311.db2.gz JNJSEJHYRBYCFF-WPRPVWTQSA-N 0 0 221.260 2.590 10 5 BFBERN CC(C)(C)Nc1nc2sccn2c1[N+](=O)[O-] ZINC000070789487 351067063 /nfs/dbraw/zinc/06/70/63/351067063.db2.gz KJNWWAACCUSCRF-UHFFFAOYSA-N 0 0 240.288 2.514 10 5 BFBERN CNc1c(C)cc(Cl)cc1[N+](=O)[O-] ZINC000307072172 351467057 /nfs/dbraw/zinc/46/70/57/351467057.db2.gz HSHKUDQOYUBVRN-UHFFFAOYSA-N 0 0 200.625 2.598 10 5 BFBERN O=[N+]([O-])c1cc(Cl)nc(C(F)(F)F)c1 ZINC000307089433 351472312 /nfs/dbraw/zinc/47/23/12/351472312.db2.gz VCGJFVKZGZGMNU-UHFFFAOYSA-N 0 0 226.541 2.662 10 5 BFBERN CC(C)c1nc2ccc([N+](=O)[O-])cc2cc1NN ZINC000725268593 538100899 /nfs/dbraw/zinc/10/08/99/538100899.db2.gz WLKKWHOFAYUJIR-UHFFFAOYSA-N 0 0 246.270 2.552 10 5 BFBERN CC1CCN(c2ccc(C=O)c([N+](=O)[O-])c2)CC1 ZINC000725272080 538104009 /nfs/dbraw/zinc/10/40/09/538104009.db2.gz LYJOQWQALKESOH-UHFFFAOYSA-N 0 0 248.282 2.644 10 5 BFBERN Cc1cc([N+](=O)[O-])cc(N(C)C)c1Cl ZINC000307432844 352595363 /nfs/dbraw/zinc/59/53/63/352595363.db2.gz ZBUKFKNFRUELJQ-UHFFFAOYSA-N 0 0 214.652 2.623 10 5 BFBERN CC(=O)c1cc(C)cc(Cl)c1[N+](=O)[O-] ZINC000307559292 352649325 /nfs/dbraw/zinc/64/93/25/352649325.db2.gz FOZBFTJFOZDHIR-UHFFFAOYSA-N 0 0 213.620 2.759 10 5 BFBERN COc1cc(C)c(Br)c([N+](=O)[O-])c1 ZINC000307500390 352627944 /nfs/dbraw/zinc/62/79/44/352627944.db2.gz HQVBQCVBKBPBKI-UHFFFAOYSA-N 0 0 246.060 2.674 10 5 BFBERN CCC[C@@H]1CNc2ccc([N+](=O)[O-])cc21 ZINC000233300881 323946343 /nfs/dbraw/zinc/94/63/43/323946343.db2.gz ZWZKSYVPXWDJDI-MRVPVSSYSA-N 0 0 206.245 2.904 10 5 BFBERN CCc1ccc(Br)cc1[N+](=O)[O-] ZINC000005224804 188277381 /nfs/dbraw/zinc/27/73/81/188277381.db2.gz YFEUEACCUDZRPY-UHFFFAOYSA-N 0 0 230.061 2.920 10 5 BFBERN CC1(C)C[C@H]1Nc1cc(F)ccc1[N+](=O)[O-] ZINC000052120739 188299640 /nfs/dbraw/zinc/29/96/40/188299640.db2.gz IWOLSHBUTFATEF-SNVBAGLBSA-N 0 0 224.235 2.944 10 5 BFBERN Cc1ccc2nc3ccc(=O)cc-3[nH]c2c1 ZINC000038302071 358145090 /nfs/dbraw/zinc/14/50/90/358145090.db2.gz BXTHCKXJELJDME-UHFFFAOYSA-N 0 0 210.236 2.797 10 5 BFBERN O=[N+]([O-])c1ccccc1[C@@H](O)C1CCCC1 ZINC000584603205 358261390 /nfs/dbraw/zinc/26/13/90/358261390.db2.gz MLDVIJUTDGPRKZ-LBPRGKRZSA-N 0 0 221.256 2.818 10 5 BFBERN Cc1ccc([N+](=O)[O-])c([C@@H](O)c2ccco2)c1 ZINC000584604204 358263056 /nfs/dbraw/zinc/26/30/56/358263056.db2.gz SRPLLVSIHBKPQE-GFCCVEGCSA-N 0 0 233.223 2.578 10 5 BFBERN CCO[P@@](=O)(CC)c1ccc([N+](=O)[O-])cc1 ZINC000584604564 358263821 /nfs/dbraw/zinc/26/38/21/358263821.db2.gz WZVWLGABPSMWAW-INIZCTEOSA-N 0 0 243.199 2.555 10 5 BFBERN Cc1ccc2c(c1)oc1ncccc1c2=O ZINC000584638265 358323435 /nfs/dbraw/zinc/32/34/35/358323435.db2.gz JSEZFJACSOUKOG-UHFFFAOYSA-N 0 0 211.220 2.650 10 5 BFBERN CNc1ccc2c(c1)[nH]c1ccccc1c2=O ZINC000584640630 358326835 /nfs/dbraw/zinc/32/68/35/358326835.db2.gz JZTLHJSGPDEKBL-UHFFFAOYSA-N 0 0 224.263 2.723 10 5 BFBERN O=[N+]([O-])c1nn(Cc2cccs2)cc1Cl ZINC000069760124 360407149 /nfs/dbraw/zinc/40/71/49/360407149.db2.gz ZBVHJTYMSYVNMH-UHFFFAOYSA-N 0 0 243.675 2.555 10 5 BFBERN O=[N+]([O-])c1cccc(NC2CC2)c1Cl ZINC000306547146 360415329 /nfs/dbraw/zinc/41/53/29/360415329.db2.gz WYPHHRFLAKQUCA-UHFFFAOYSA-N 0 0 212.636 2.823 10 5 BFBERN CNc1cc(Cl)cc(C)c1[N+](=O)[O-] ZINC000306604676 360530818 /nfs/dbraw/zinc/53/08/18/360530818.db2.gz OTQOEPWZNDICLM-UHFFFAOYSA-N 0 0 200.625 2.598 10 5 BFBERN O=[N+]([O-])c1ncc(Cl)cc1OC(F)(F)F ZINC000238530439 361140772 /nfs/dbraw/zinc/14/07/72/361140772.db2.gz ZOOWMGDZJQGHCM-UHFFFAOYSA-N 0 0 242.540 2.542 10 5 BFBERN O=[N+]([O-])c1ccccc1/C=C\Br ZINC000116450153 370773847 /nfs/dbraw/zinc/77/38/47/370773847.db2.gz KJTHFXBQENAJML-WAYWQWQTSA-N 0 0 228.045 2.960 10 5 BFBERN COc1c(Br)ccc(C)c1[N+](=O)[O-] ZINC000199601252 368398131 /nfs/dbraw/zinc/39/81/31/368398131.db2.gz ACAOIEWKLJOSPX-UHFFFAOYSA-N 0 0 246.060 2.674 10 5 BFBERN C[C@@H](Nc1ccc([N+](=O)[O-])s1)[C@H]1CCCO1 ZINC000309736179 370251696 /nfs/dbraw/zinc/25/16/96/370251696.db2.gz CJFFJXVSGKEORR-HTQZYQBOSA-N 0 0 242.300 2.636 10 5 BFBERN CCN(c1ccccc1[N+](=O)[O-])C(F)(F)F ZINC000095091084 371248853 /nfs/dbraw/zinc/24/88/53/371248853.db2.gz OUHLSRSBTANVFN-UHFFFAOYSA-N 0 0 234.177 2.941 10 5 BFBERN Cc1ccc(Br)c(F)c1[N+](=O)[O-] ZINC000096321440 371469564 /nfs/dbraw/zinc/46/95/64/371469564.db2.gz ZQDQNPOQOVBOMZ-UHFFFAOYSA-N 0 0 234.024 2.805 10 5 BFBERN Nc1ccc(Cl)c([N+](=O)[O-])c1C(F)(F)F ZINC000217578326 371980894 /nfs/dbraw/zinc/98/08/94/371980894.db2.gz HWJHXAZCVBRDBS-UHFFFAOYSA-N 0 0 240.568 2.849 10 5 BFBERN O=[N+]([O-])c1cc(Cl)cc2c1NCCC2 ZINC000082533719 182921791 /nfs/dbraw/zinc/92/17/91/182921791.db2.gz XQHANPQVGXRPEG-UHFFFAOYSA-N 0 0 212.636 2.606 10 5 BFBERN O=[N+]([O-])c1cc(F)ccc1NCc1ccc[nH]1 ZINC000051788451 182925223 /nfs/dbraw/zinc/92/52/23/182925223.db2.gz QEUREQBDUMFBDU-UHFFFAOYSA-N 0 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