smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000001284192 203998365 /nfs/dbraw/zinc/99/83/65/203998365.db2.gz AATGPLWJSDFEAY-UHFFFAOYSA-N 0 0 367.430 5.094 10 5 FKBERN O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001937266 204022414 /nfs/dbraw/zinc/02/24/14/204022414.db2.gz ZAFMQMCWJWDVQY-QHHAFSJGSA-N 0 0 371.607 5.207 10 5 FKBERN Fc1ccc(-c2cc(-c3ccc(F)cc3)c3c(ccc4ccccc43)n2)cc1 ZINC000002049962 206153270 /nfs/dbraw/zinc/15/32/70/206153270.db2.gz DYOJZOQSFVYEMF-UHFFFAOYSA-N 0 0 367.398 7.000 10 5 FKBERN O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)Oc1ccc(Cl)cc1Cl ZINC000002142965 210381514 /nfs/dbraw/zinc/38/15/14/210381514.db2.gz KWBJNIPJXOSWBD-LZCJLJQNSA-N 0 0 372.591 5.174 10 5 FKBERN O=[N+]([O-])c1cc(-c2csc(-c3ccc(Cl)cc3)n2)sc1Cl ZINC000002150785 204026890 /nfs/dbraw/zinc/02/68/90/204026890.db2.gz JSSQHQCOVDQAPH-UHFFFAOYSA-N 0 0 357.243 5.754 10 5 FKBERN O=[N+]([O-])c1ccc(Cl)c(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c1 ZINC000002153962 219429190 /nfs/dbraw/zinc/42/91/90/219429190.db2.gz VBVLMNUQUDBXAF-UHFFFAOYSA-N 0 0 370.579 5.272 10 5 FKBERN O=[N+]([O-])c1ccc(Cl)c(Cl)c1Oc1c(Cl)cccc1Cl ZINC000002161317 204027810 /nfs/dbraw/zinc/02/78/10/204027810.db2.gz HLUHRZSHLHULJX-UHFFFAOYSA-N 0 0 352.988 6.001 10 5 FKBERN CCC[NH2+]CCc1cccc2c3ccnc4c5ncsc5cc([n-]c12)c34 ZINC000002384260 210395065 /nfs/dbraw/zinc/39/50/65/210395065.db2.gz FDGUNBRMWVXKQW-UHFFFAOYSA-N 0 0 360.486 5.021 10 5 FKBERN CC(C)(C)c1ccc(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)cc1 ZINC000002557739 204043393 /nfs/dbraw/zinc/04/33/93/204043393.db2.gz RXNRNGNJXYADSX-UHFFFAOYSA-N 0 0 372.877 6.336 10 5 FKBERN Clc1c2ccccc2c(Cl)c2c(Cl)c3ccccc3c(Cl)c12 ZINC000002566819 206922080 /nfs/dbraw/zinc/92/20/80/206922080.db2.gz HIUSGPNJAMPAIM-UHFFFAOYSA-N 0 0 366.074 7.760 10 5 FKBERN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Oc1ccc(Cl)cc1 ZINC000002577656 206921647 /nfs/dbraw/zinc/92/16/47/206921647.db2.gz SXVZVDMPTDTBEY-UHFFFAOYSA-N 0 0 352.095 5.713 10 5 FKBERN O=C1OC(c2cccc(F)c2)=N/C1=C\c1c2ccccc2cc2ccccc21 ZINC000002771636 206933014 /nfs/dbraw/zinc/93/30/14/206933014.db2.gz VLKHJXARYBKGPM-HMAPJEAMSA-N 0 0 367.379 5.477 10 5 FKBERN O=[N+]([O-])c1cccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc21 ZINC000002950544 571342894 /nfs/dbraw/zinc/34/28/94/571342894.db2.gz PCPFRFRPBTYAHT-UHFFFAOYSA-N 0 0 363.323 5.150 10 5 FKBERN CC(C)(C)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(C(C)(C)C)c1 ZINC000003077598 204076537 /nfs/dbraw/zinc/07/65/37/204076537.db2.gz TYIPPXZMFXIOAP-UHFFFAOYSA-N 0 0 355.434 5.409 10 5 FKBERN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(C1CCCCC1)C1CCCCC1 ZINC000003087257 210449239 /nfs/dbraw/zinc/44/92/39/210449239.db2.gz LFOSGAIRWYGJAR-CCEZHUSRSA-N 0 0 356.466 5.102 10 5 FKBERN CC1=C(Cn2c3ccccc3nc3c(=O)c(Cl)ccc2-3)CCC(C)(C)C1 ZINC000003797422 560189499 /nfs/dbraw/zinc/18/94/99/560189499.db2.gz UTTPOQJPJBHXNA-UHFFFAOYSA-N 0 0 366.892 5.681 10 5 in-vitro FKBERN Brc1cccc(Nc2ncnc3cc4ccccc4cc32)c1 ZINC000003815025 581092156 /nfs/dbraw/zinc/09/21/56/581092156.db2.gz BUVKJPOCMOXSSQ-UHFFFAOYSA-N 0 0 350.219 5.289 10 5 in-vivo FKBERN Cc1nn(-c2ccccn2)c2c1-c1c(cnc3ccc4ccccc4c31)CC2 ZINC000004139105 207002903 /nfs/dbraw/zinc/00/29/03/207002903.db2.gz ZZZRFFPDFSBTBQ-UHFFFAOYSA-N 0 0 362.436 5.043 10 5 FKBERN O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1NCc1cccs1 ZINC000004280432 210519598 /nfs/dbraw/zinc/51/95/98/210519598.db2.gz ZGEIWOYOAQNOCK-UHFFFAOYSA-N 0 0 372.060 5.882 10 5 FKBERN CC(=O)Nc1cc(Oc2ccc3ccccc3c2)c(Cl)cc1[N+](=O)[O-] ZINC000004557230 570825962 /nfs/dbraw/zinc/82/59/62/570825962.db2.gz PJGWFJQYGNOMNJ-UHFFFAOYSA-N 0 0 356.765 5.152 10 5 FKBERN Cc1c(Nc2c3c(nc4ccc(Cl)cc42)CCC3)cccc1[N+](=O)[O-] ZINC000004924224 204176923 /nfs/dbraw/zinc/17/69/23/204176923.db2.gz RVVQPXCJDZEUSG-UHFFFAOYSA-N 0 0 353.809 5.337 10 5 FKBERN Brc1ccc2nc3ccc(Br)cc3[s+]c2c1 ZINC000004978444 219633054 /nfs/dbraw/zinc/63/30/54/219633054.db2.gz CUWDHSMQTYKBGI-UHFFFAOYSA-N 0 0 356.062 5.256 10 5 FKBERN Cc1oc(-c2cccc([N+](=O)[O-])c2)cc1C(=O)Nc1ccccc1Cl ZINC000005033335 219642526 /nfs/dbraw/zinc/64/25/26/219642526.db2.gz JLTVRKRSVKGNST-UHFFFAOYSA-N 0 0 356.765 5.069 10 5 FKBERN CCOc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@H]2[C@@H]2CC[C@H]3C2)cc1 ZINC000005063818 570580654 /nfs/dbraw/zinc/58/06/54/570580654.db2.gz QPDXUDGFJLXBCH-KYLVEWQQSA-N 0 0 364.445 5.290 10 5 FKBERN CCOc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@H]2[C@@H]2CC[C@H]3C2)cc1 ZINC000005063819 219647817 /nfs/dbraw/zinc/64/78/17/219647817.db2.gz QPDXUDGFJLXBCH-VQKSPFJLSA-N 0 0 364.445 5.290 10 5 FKBERN CCOc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1 ZINC000005063821 207078217 /nfs/dbraw/zinc/07/82/17/207078217.db2.gz QPDXUDGFJLXBCH-YGHQBKROSA-N 0 0 364.445 5.290 10 5 FKBERN CCOc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1 ZINC000005063822 570580756 /nfs/dbraw/zinc/58/07/56/570580756.db2.gz QPDXUDGFJLXBCH-PDZLLWCNSA-N 0 0 364.445 5.290 10 5 FKBERN CCCCc1c2[nH]c3ccccc3c2c(CCCC)c2[nH]c3ccccc3c21 ZINC000005310322 204201644 /nfs/dbraw/zinc/20/16/44/204201644.db2.gz IGJJLXQFAIWGCI-UHFFFAOYSA-N 0 0 368.524 7.641 10 5 FKBERN c1ccc(-c2c3sc4ccccc4c3nc3c4ccccc4sc32)cc1 ZINC000005338499 263340223 /nfs/dbraw/zinc/34/02/23/263340223.db2.gz QCQALSSEPMLPED-UHFFFAOYSA-N 0 0 367.498 7.484 10 5 FKBERN COc1cc([C@H](c2ccccc2)c2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000005357692 219673560 /nfs/dbraw/zinc/67/35/60/219673560.db2.gz FUEIUIQRWLXQJS-HXUWFJFHSA-N 0 0 353.805 5.437 10 5 FKBERN CCCCCOc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000005419133 204208514 /nfs/dbraw/zinc/20/85/14/204208514.db2.gz JCWJWKQSBKTWEL-UHFFFAOYSA-N 0 0 362.813 5.070 10 5 FKBERN O=C(Nc1ccccc1[N+](=O)[O-])c1cc2sc3ccccc3c2s1 ZINC000005526032 204213392 /nfs/dbraw/zinc/21/33/92/204213392.db2.gz LYAGONDRXVQIRE-UHFFFAOYSA-N 0 0 354.412 5.277 10 5 FKBERN O=C(NC1CCCCCCCCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005567705 207106354 /nfs/dbraw/zinc/10/63/54/207106354.db2.gz SUNFDSJFIPIRSW-UHFFFAOYSA-N 0 0 366.889 5.651 10 5 FKBERN O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005567845 207106078 /nfs/dbraw/zinc/10/60/78/207106078.db2.gz ASNJACCSDMBTLZ-QHHAFSJGSA-N 0 0 371.607 5.207 10 5 FKBERN COc1ccc2nc3ccc(OC)cc3c(SCc3ccccc3)c2c1 ZINC000005582583 207108415 /nfs/dbraw/zinc/10/84/15/207108415.db2.gz XFBACNNHZDSCFW-UHFFFAOYSA-N 0 0 361.466 5.698 10 5 FKBERN O=[N+]([O-])c1ccc(/C=C/c2cccc(/C=C/c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000005589249 210229626 /nfs/dbraw/zinc/22/96/26/210229626.db2.gz RMQKLRRIKWGEHU-ZVSIBQGLSA-N 0 0 373.368 5.239 10 5 FKBERN Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1 ZINC000005750020 207115568 /nfs/dbraw/zinc/11/55/68/207115568.db2.gz CJQSNPRXYLMOPC-HMMYKYKNSA-N 0 0 358.397 5.083 10 5 FKBERN CC(=O)Oc1ccc2c(ccc3c(C)c4cc(OC(C)=O)ccc4c(C)c23)c1 ZINC000005765043 204224301 /nfs/dbraw/zinc/22/43/01/204224301.db2.gz CABXEAJDBBIAPB-UHFFFAOYSA-N 0 0 372.420 5.614 10 5 FKBERN CCCOc1ccc2ccc3c(OCCC)c4ccccc4c4ccc1c2c43 ZINC000005836674 204227363 /nfs/dbraw/zinc/22/73/63/204227363.db2.gz VUENJGVXEYKUOT-UHFFFAOYSA-N 0 0 368.476 7.315 10 5 FKBERN O=[N+]([O-])c1ccc(COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000006221518 219721379 /nfs/dbraw/zinc/72/13/79/219721379.db2.gz PQKMOCCUDPPVRR-UHFFFAOYSA-N 0 0 363.457 5.642 10 5 FKBERN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1Cl ZINC000006330557 219725038 /nfs/dbraw/zinc/72/50/38/219725038.db2.gz UXLIASZRTUTHOV-MRVPVSSYSA-N 0 0 373.623 5.046 10 5 FKBERN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1ccc(Br)cc1 ZINC000008419021 219862220 /nfs/dbraw/zinc/86/22/20/219862220.db2.gz QPQGIPMOKUMZDI-UHFFFAOYSA-N 0 0 361.117 5.120 10 5 FKBERN C[C@H](Nc1ccc([N+](=O)[O-])c2cnccc12)c1ccccc1Br ZINC000010810239 568234386 /nfs/dbraw/zinc/23/43/86/568234386.db2.gz YYUIJSDYYDSZPT-NSHDSACASA-N 0 0 372.222 5.079 10 5 FKBERN Cc1ccc(NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl ZINC000013812097 211061362 /nfs/dbraw/zinc/06/13/62/211061362.db2.gz FXQAYTSWJFZMKI-UHFFFAOYSA-N 0 0 356.234 5.019 10 5 FKBERN O=[N+]([O-])c1ccc(Cl)c(NC(=S)Nc2ccc3ccccc3c2)c1 ZINC000016212391 220180303 /nfs/dbraw/zinc/18/03/03/220180303.db2.gz GGAJUAPRVNFPMS-UHFFFAOYSA-N 0 0 357.822 5.210 10 5 FKBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(Cl)s1 ZINC000037131243 220833571 /nfs/dbraw/zinc/83/35/71/220833571.db2.gz NBFUXNYMEPQWJQ-ZETCQYMHSA-N 0 0 361.648 5.245 10 5 FKBERN C[C@H](Nc1ccc(Cl)c([N+](=O)[O-])c1)c1sccc1Br ZINC000037299431 207519910 /nfs/dbraw/zinc/51/99/10/207519910.db2.gz XEUGPYADXXIRLA-ZETCQYMHSA-N 0 0 361.648 5.245 10 5 FKBERN C[C@@H](Nc1ccc(Cl)c([N+](=O)[O-])c1)c1sccc1Br ZINC000037299433 211092081 /nfs/dbraw/zinc/09/20/81/211092081.db2.gz XEUGPYADXXIRLA-SSDOTTSWSA-N 0 0 361.648 5.245 10 5 FKBERN O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1 ZINC000038279093 211699548 /nfs/dbraw/zinc/69/95/48/211699548.db2.gz BTUKHNJGCRAHBF-UHFFFAOYSA-N 0 0 367.714 5.120 10 5 FKBERN O=[N+]([O-])c1ccc(Nc2ccnc3c2cccc3C(F)(F)F)c(Cl)c1 ZINC000039963840 208213850 /nfs/dbraw/zinc/21/38/50/208213850.db2.gz XCLCKPHFKFUBIX-UHFFFAOYSA-N 0 0 367.714 5.559 10 5 FKBERN O=C(CCc1ccc(-c2ccccc2)o1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000040179680 205062516 /nfs/dbraw/zinc/06/25/16/205062516.db2.gz IWBQUWVHKUPAMZ-UHFFFAOYSA-N 0 0 370.792 5.080 10 5 FKBERN O=C(CSCc1ccccc1)Nc1ccnc2c3ccccc3ccc12 ZINC000040384251 210045118 /nfs/dbraw/zinc/04/51/18/210045118.db2.gz KGSIYKMHHXVXOB-UHFFFAOYSA-N 0 0 358.466 5.260 10 5 FKBERN CC(C)Oc1ccc(C(=O)Nc2ccnc3c4ccccc4ccc23)cc1 ZINC000040384271 210044661 /nfs/dbraw/zinc/04/46/61/210044661.db2.gz YSOLUDMQAMYUJG-UHFFFAOYSA-N 0 0 356.425 5.428 10 5 FKBERN CC(C)(C)c1ccc(C(=O)Nc2ccnc3c4ccccc4ccc23)cc1 ZINC000040384315 210044892 /nfs/dbraw/zinc/04/48/92/210044892.db2.gz GREYCRGEIVITTG-UHFFFAOYSA-N 0 0 354.453 5.938 10 5 FKBERN CC(C)OCc1ccc(C(=O)Nc2ccnc3c4ccccc4ccc23)o1 ZINC000040384375 206659403 /nfs/dbraw/zinc/65/94/03/206659403.db2.gz YDODJMYJQXEBCQ-UHFFFAOYSA-N 0 0 360.413 5.158 10 5 FKBERN Cc1cc(NC(=O)c2cccc3ccccc32)c2ccc3ccccc3c2n1 ZINC000040384383 206660174 /nfs/dbraw/zinc/66/01/74/206660174.db2.gz ONTZBFBSNVDMRB-UHFFFAOYSA-N 0 0 362.432 6.102 10 5 FKBERN Cc1cc(NC(=O)c2ccc(N(C)C)cc2)c2ccc3ccccc3c2n1 ZINC000040384387 571033357 /nfs/dbraw/zinc/03/33/57/571033357.db2.gz VUCWMSQCWYQJQQ-UHFFFAOYSA-N 0 0 355.441 5.015 10 5 FKBERN Cc1cc(NC(=O)c2ccc(OC(C)C)cc2)c2ccc3ccccc3c2n1 ZINC000040384417 571095233 /nfs/dbraw/zinc/09/52/33/571095233.db2.gz RDFWGBSSJUBGFI-UHFFFAOYSA-N 0 0 370.452 5.736 10 5 FKBERN CCOc1ccc(C(=O)Nc2cc(C)nc3c4ccccc4ccc23)cc1 ZINC000040384433 571095692 /nfs/dbraw/zinc/09/56/92/571095692.db2.gz FMCVPUHJXMISOP-UHFFFAOYSA-N 0 0 356.425 5.347 10 5 FKBERN Cc1cc(NC(=O)c2ccc3ccccc3n2)c2ccc3ccccc3c2n1 ZINC000040384448 210044693 /nfs/dbraw/zinc/04/46/93/210044693.db2.gz YMKHYRSZKSDSLO-UHFFFAOYSA-N 0 0 363.420 5.497 10 5 FKBERN Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccc3ccccc3c2n1 ZINC000040384452 206659368 /nfs/dbraw/zinc/65/93/68/206659368.db2.gz WJONLZADIIGVIV-UHFFFAOYSA-N 0 0 368.480 6.246 10 5 FKBERN Cc1ccc(OCC(=O)Nc2cc(C)nc3c4ccccc4ccc23)cc1 ZINC000040384491 571033258 /nfs/dbraw/zinc/03/32/58/571033258.db2.gz GRTYOMXSJQILOQ-UHFFFAOYSA-N 0 0 356.425 5.022 10 5 FKBERN Cc1cc(NC(=O)COc2ccccc2C)c2ccc3ccccc3c2n1 ZINC000040384495 206659390 /nfs/dbraw/zinc/65/93/90/206659390.db2.gz QKZZVLIULSJSMJ-UHFFFAOYSA-N 0 0 356.425 5.022 10 5 FKBERN Cc1cc(NC(=O)c2ccc(COC(C)C)o2)c2ccc3ccccc3c2n1 ZINC000040384512 210045103 /nfs/dbraw/zinc/04/51/03/210045103.db2.gz ZQAAOIRJDQSLFP-UHFFFAOYSA-N 0 0 374.440 5.467 10 5 FKBERN Cc1cc(Nc2cccc([N+](=O)[O-])c2C)c2ccc(C(F)(F)F)cc2n1 ZINC000040570850 205072617 /nfs/dbraw/zinc/07/26/17/205072617.db2.gz WNULWONEVZVAMJ-UHFFFAOYSA-N 0 0 361.323 5.522 10 5 FKBERN Cc1cc(Nc2ccc([N+](=O)[O-])cc2C)c2ccc(C(F)(F)F)cc2n1 ZINC000040570915 205072698 /nfs/dbraw/zinc/07/26/98/205072698.db2.gz QZHYOEBGHGOWEA-UHFFFAOYSA-N 0 0 361.323 5.522 10 5 FKBERN Cc1cc(Nc2ccc(F)c([N+](=O)[O-])c2)c2ccc(C(F)(F)F)cc2n1 ZINC000040570918 208257068 /nfs/dbraw/zinc/25/70/68/208257068.db2.gz IOBAYJTVMDCPEK-UHFFFAOYSA-N 0 0 365.286 5.353 10 5 FKBERN Cc1ccc(Nc2cc(C)nc3cc(C(F)(F)F)ccc32)c([N+](=O)[O-])c1 ZINC000040570924 205073023 /nfs/dbraw/zinc/07/30/23/205073023.db2.gz AQJBOJGNLUSPBO-UHFFFAOYSA-N 0 0 361.323 5.522 10 5 FKBERN Cc1cc(C)cc(Oc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1 ZINC000040582448 208256875 /nfs/dbraw/zinc/25/68/75/208256875.db2.gz DQVPNHIWSCTBMC-UHFFFAOYSA-N 0 0 365.389 5.203 10 5 FKBERN CCc1ccccc1Nc1ncnc(Oc2cc(C)cc(C)c2)c1[N+](=O)[O-] ZINC000040582480 208257025 /nfs/dbraw/zinc/25/70/25/208257025.db2.gz VLBVGPVDJDGKPZ-UHFFFAOYSA-N 0 0 364.405 5.100 10 5 FKBERN CCc1ccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1 ZINC000040582482 208256373 /nfs/dbraw/zinc/25/63/73/208256373.db2.gz OEDVHQJPNDZQHI-UHFFFAOYSA-N 0 0 364.405 5.100 10 5 FKBERN Cc1ccc(C)c(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1 ZINC000040582506 208256769 /nfs/dbraw/zinc/25/67/69/208256769.db2.gz JWWXUUNOKDWFMJ-UHFFFAOYSA-N 0 0 364.405 5.154 10 5 FKBERN Cc1cc(C)cc(Oc2ncnc(Nc3cccc(C)c3C)c2[N+](=O)[O-])c1 ZINC000040582615 205073532 /nfs/dbraw/zinc/07/35/32/205073532.db2.gz GWCHXZMGNHHUMA-UHFFFAOYSA-N 0 0 364.405 5.154 10 5 FKBERN Cc1cc(C)cc(Oc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])c1 ZINC000040582700 208257711 /nfs/dbraw/zinc/25/77/11/208257711.db2.gz XNKSNFLMEQQSQI-UHFFFAOYSA-N 0 0 370.796 5.191 10 5 FKBERN Cc1cc(C)cc(Nc2ncnc(Nc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1 ZINC000040582889 208257248 /nfs/dbraw/zinc/25/72/48/208257248.db2.gz HZNURMZRGHBUKU-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN CCc1ccc(Nc2ncnc(Nc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1 ZINC000040582905 208257241 /nfs/dbraw/zinc/25/72/41/208257241.db2.gz DJPHZRCFBCDVQY-UHFFFAOYSA-N 0 0 363.421 5.051 10 5 FKBERN Cc1cc(C)cc(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])c1 ZINC000040582913 205073621 /nfs/dbraw/zinc/07/36/21/205073621.db2.gz OPFHZGWLNMIJKZ-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN Cc1ccc(C)c(Nc2ncnc(Nc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1 ZINC000040582917 220910660 /nfs/dbraw/zinc/91/06/60/220910660.db2.gz BEEKYTPVPKCCKS-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN Cc1cc(C)cc(Nc2ncnc(Nc3cccc(C)c3C)c2[N+](=O)[O-])c1 ZINC000040582972 205072689 /nfs/dbraw/zinc/07/26/89/205072689.db2.gz LYADVNVCUYAUOX-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN Cc1cc(C)cc(Nc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])c1 ZINC000040583011 205073414 /nfs/dbraw/zinc/07/34/14/205073414.db2.gz MBHZMTHTUZKUOK-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1cc(C)cc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])c1 ZINC000040583015 205072987 /nfs/dbraw/zinc/07/29/87/205072987.db2.gz SDCIJPBRWQHKRM-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN O=[N+]([O-])c1c(NC2CCCCC2)ncnc1Oc1cccc2ccccc21 ZINC000040583398 205073220 /nfs/dbraw/zinc/07/32/20/205073220.db2.gz ULGXTSWAENNYND-UHFFFAOYSA-N 0 0 364.405 5.075 10 5 FKBERN Cc1ccccc1Nc1ncnc(Oc2cccc3ccccc32)c1[N+](=O)[O-] ZINC000040583483 205073030 /nfs/dbraw/zinc/07/30/30/205073030.db2.gz JZXOBTZVYQAAOA-UHFFFAOYSA-N 0 0 372.384 5.382 10 5 FKBERN Cc1cccc(Nc2ncnc(Oc3cccc4ccccc43)c2[N+](=O)[O-])c1 ZINC000040583487 220911542 /nfs/dbraw/zinc/91/15/42/220911542.db2.gz NHPKZTQGCWKDOT-UHFFFAOYSA-N 0 0 372.384 5.382 10 5 FKBERN Cc1ccc(Oc2ncnc(Oc3cccc4ccccc43)c2[N+](=O)[O-])cc1 ZINC000040583544 208257212 /nfs/dbraw/zinc/25/72/12/208257212.db2.gz FVZLYLSWQLQTGC-UHFFFAOYSA-N 0 0 373.368 5.431 10 5 FKBERN O=[N+]([O-])c1c(Oc2cccc3ccccc32)ncnc1OC1CCCCC1 ZINC000040583594 205073112 /nfs/dbraw/zinc/07/31/12/205073112.db2.gz JNPUMMWOAQLJCW-UHFFFAOYSA-N 0 0 365.389 5.042 10 5 FKBERN O=[N+]([O-])c1c(Nc2ccccc2)ncnc1Oc1ccc2ccccc2c1 ZINC000040586615 205073044 /nfs/dbraw/zinc/07/30/44/205073044.db2.gz RWPHITVKFRTVGO-UHFFFAOYSA-N 0 0 358.357 5.074 10 5 FKBERN Cc1ccccc1Nc1ncnc(Oc2ccc3ccccc3c2)c1[N+](=O)[O-] ZINC000040586616 205073307 /nfs/dbraw/zinc/07/33/07/205073307.db2.gz SSFFWIKBDNJHGL-UHFFFAOYSA-N 0 0 372.384 5.382 10 5 FKBERN O=[N+]([O-])c1c(Oc2ccccc2)ncnc1Oc1ccc2ccccc2c1 ZINC000040586676 220913009 /nfs/dbraw/zinc/91/30/09/220913009.db2.gz BRPKSPFMPJZHDW-UHFFFAOYSA-N 0 0 359.341 5.123 10 5 FKBERN Cc1ccc(Oc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])cc1 ZINC000040586677 205073714 /nfs/dbraw/zinc/07/37/14/205073714.db2.gz AAZCFAHVSITRDT-UHFFFAOYSA-N 0 0 373.368 5.431 10 5 FKBERN CCc1ccccc1Nc1ncnc(Nc2cccc(C)c2C)c1[N+](=O)[O-] ZINC000040587037 205073658 /nfs/dbraw/zinc/07/36/58/205073658.db2.gz GMKRUGRVGUBOIJ-UHFFFAOYSA-N 0 0 363.421 5.051 10 5 FKBERN CCc1ccccc1Nc1ncnc(Nc2ccc(C)cc2C)c1[N+](=O)[O-] ZINC000040587038 211749441 /nfs/dbraw/zinc/74/94/41/211749441.db2.gz QRENGSYQTWUELG-UHFFFAOYSA-N 0 0 363.421 5.051 10 5 FKBERN CCc1ccccc1Nc1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-] ZINC000040587096 208256366 /nfs/dbraw/zinc/25/63/66/208256366.db2.gz WLLZWTRLRSHNNY-UHFFFAOYSA-N 0 0 366.446 5.150 10 5 FKBERN CCc1ccc(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1 ZINC000040587206 205072718 /nfs/dbraw/zinc/07/27/18/205072718.db2.gz BUEOOKRFFCTAID-UHFFFAOYSA-N 0 0 363.421 5.051 10 5 FKBERN CCc1ccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])cc1 ZINC000040587308 208256553 /nfs/dbraw/zinc/25/65/53/208256553.db2.gz SPDQHLYOLHWIPK-UHFFFAOYSA-N 0 0 369.812 5.088 10 5 FKBERN Cc1ccccc1Nc1ncnc(Nc2cccc(Cl)c2C)c1[N+](=O)[O-] ZINC000040588475 205073102 /nfs/dbraw/zinc/07/31/02/205073102.db2.gz XTDCCNTWTXQSQZ-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1c(Cl)cccc1Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-] ZINC000040588494 205073245 /nfs/dbraw/zinc/07/32/45/205073245.db2.gz GCHDZFVPIJGUKN-UHFFFAOYSA-N 0 0 372.837 5.241 10 5 FKBERN Cc1ccc(Oc2ncnc(Nc3cccc(Cl)c3C)c2[N+](=O)[O-])cc1 ZINC000040588536 208258767 /nfs/dbraw/zinc/25/87/67/208258767.db2.gz KKQOBKLRLAJJDI-UHFFFAOYSA-N 0 0 370.796 5.191 10 5 FKBERN Cc1ccc(C)c(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])c1 ZINC000040589896 208258052 /nfs/dbraw/zinc/25/80/52/208258052.db2.gz BXOFVNMJZWFKBQ-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN Cc1ccc(Nc2ncnc(Nc3cccc(C)c3C)c2[N+](=O)[O-])cc1C ZINC000040590006 205073728 /nfs/dbraw/zinc/07/37/28/205073728.db2.gz SCYRAMWPYMMNDQ-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN Cc1ccc(Nc2ncnc(Nc3ccc(C)c(C)c3)c2[N+](=O)[O-])c(C)c1 ZINC000040590008 205073628 /nfs/dbraw/zinc/07/36/28/205073628.db2.gz YIICZIBZYFESFJ-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN Cc1ccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])cc1C ZINC000040590093 205074634 /nfs/dbraw/zinc/07/46/34/205074634.db2.gz WLIZTUAMTPQQBP-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1ccc(Nc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1C ZINC000040590101 205074170 /nfs/dbraw/zinc/07/41/70/205074170.db2.gz BJBWWILVODTATB-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1ccccc1Nc1ncnc(Nc2ccc(Cl)cc2C)c1[N+](=O)[O-] ZINC000040590529 208259716 /nfs/dbraw/zinc/25/97/16/208259716.db2.gz SEPNSJFIDBRFGW-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1cccc(Nc2ncnc(Nc3ccc(Cl)cc3C)c2[N+](=O)[O-])c1 ZINC000040590537 208259620 /nfs/dbraw/zinc/25/96/20/208259620.db2.gz HSZWJUPOVCYSRL-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1ccc(Nc2ncnc(Nc3ccc(Cl)cc3C)c2[N+](=O)[O-])cc1 ZINC000040590545 205074399 /nfs/dbraw/zinc/07/43/99/205074399.db2.gz BGSFKTRUXLERBU-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1cc(Cl)ccc1Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-] ZINC000040590567 208259895 /nfs/dbraw/zinc/25/98/95/208259895.db2.gz RXNBYXULESCVPV-UHFFFAOYSA-N 0 0 372.837 5.241 10 5 FKBERN Cc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3C)c2[N+](=O)[O-])cc1 ZINC000040590651 211749433 /nfs/dbraw/zinc/74/94/33/211749433.db2.gz JXOPQXKTLTWBSR-UHFFFAOYSA-N 0 0 370.796 5.191 10 5 FKBERN Cc1ccc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1Cl ZINC000040590967 205074543 /nfs/dbraw/zinc/07/45/43/205074543.db2.gz CVVTYXDFKZSJCV-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1cccc(Nc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])c1 ZINC000040590975 220912630 /nfs/dbraw/zinc/91/26/30/220912630.db2.gz WSVQFMADWCDMAQ-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1ccc(Nc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])cc1 ZINC000040590983 211749176 /nfs/dbraw/zinc/74/91/76/211749176.db2.gz MXBMHEJKITUPKR-UHFFFAOYSA-N 0 0 369.812 5.142 10 5 FKBERN Cc1ccc(Nc2ncnc(Sc3ccccc3)c2[N+](=O)[O-])cc1Cl ZINC000040591005 208258178 /nfs/dbraw/zinc/25/81/78/208258178.db2.gz QTCUFAFXOAYUDA-UHFFFAOYSA-N 0 0 372.837 5.241 10 5 FKBERN Cc1ccc(Oc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])cc1 ZINC000040591090 205075029 /nfs/dbraw/zinc/07/50/29/205075029.db2.gz AUMZKZPALSEAOP-UHFFFAOYSA-N 0 0 370.796 5.191 10 5 FKBERN Cc1ccc(C)c(Nc2ncnc(Nc3cccc(C)c3C)c2[N+](=O)[O-])c1 ZINC000040591871 205074866 /nfs/dbraw/zinc/07/48/66/205074866.db2.gz BOKSIIQQXGJMOY-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN Cc1ccc(Nc2ncnc(Nc3cc(C)ccc3C)c2[N+](=O)[O-])c(C)c1 ZINC000040591875 208258737 /nfs/dbraw/zinc/25/87/37/208258737.db2.gz IWIUSKQFYXCCEF-UHFFFAOYSA-N 0 0 363.421 5.106 10 5 FKBERN Cc1ccc(Cl)cc1Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-] ZINC000040592788 208259840 /nfs/dbraw/zinc/25/98/40/208259840.db2.gz CYXJVGZJRMUKGS-UHFFFAOYSA-N 0 0 372.837 5.241 10 5 FKBERN Cc1ccc(Oc2ncnc(Nc3cc(Cl)ccc3C)c2[N+](=O)[O-])cc1 ZINC000040592912 208258654 /nfs/dbraw/zinc/25/86/54/208258654.db2.gz QLCMRAXVXSJYEV-UHFFFAOYSA-N 0 0 370.796 5.191 10 5 FKBERN Cc1cccc(Nc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])c1 ZINC000040607654 208258580 /nfs/dbraw/zinc/25/85/80/208258580.db2.gz DYOOXVUYSLFQKL-UHFFFAOYSA-N 0 0 372.837 5.241 10 5 FKBERN Cc1ccc(Nc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1 ZINC000040607662 208258696 /nfs/dbraw/zinc/25/86/96/208258696.db2.gz UVKZCAHODFPWQK-UHFFFAOYSA-N 0 0 372.837 5.241 10 5 FKBERN Cc1ccc(Oc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1 ZINC000040607766 208258087 /nfs/dbraw/zinc/25/80/87/208258087.db2.gz VYSXOFGROAZCCV-UHFFFAOYSA-N 0 0 373.821 5.290 10 5 FKBERN CC(C)c1ccc(Oc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])cc1 ZINC000040611015 220912658 /nfs/dbraw/zinc/91/26/58/220912658.db2.gz LUEJVAQAZDPBEK-UHFFFAOYSA-N 0 0 368.368 5.183 10 5 FKBERN CC(C)c1ccc(Oc2ncnc(Sc3ccccc3)c2[N+](=O)[O-])cc1 ZINC000040611022 211750240 /nfs/dbraw/zinc/75/02/40/211750240.db2.gz BMLIMGDLPGQAAE-UHFFFAOYSA-N 0 0 367.430 5.452 10 5 FKBERN CC(C)c1ccc(Oc2ncnc(Oc3ccccc3)c2[N+](=O)[O-])cc1 ZINC000040611063 205073858 /nfs/dbraw/zinc/07/38/58/205073858.db2.gz 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5.050 10 5 FKBERN O=[N+]([O-])c1c(Nc2ccccc2)ncnc1Nc1cccc2ccccc21 ZINC000040627082 208259407 /nfs/dbraw/zinc/25/94/07/208259407.db2.gz ZOTUEPOIHZPWQP-UHFFFAOYSA-N 0 0 357.373 5.025 10 5 FKBERN Cc1ccccc1Nc1ncnc(Nc2cccc3ccccc32)c1[N+](=O)[O-] ZINC000040627085 208258702 /nfs/dbraw/zinc/25/87/02/208258702.db2.gz PSTCZSBSUVEFRM-UHFFFAOYSA-N 0 0 371.400 5.334 10 5 FKBERN Cc1cccc(Nc2ncnc(Nc3cccc4ccccc43)c2[N+](=O)[O-])c1 ZINC000040627097 211751105 /nfs/dbraw/zinc/75/11/05/211751105.db2.gz FLSGQVDRDUDTEK-UHFFFAOYSA-N 0 0 371.400 5.334 10 5 FKBERN O=[N+]([O-])c1c(Nc2cccc3ccccc32)ncnc1Oc1ccccc1 ZINC000040627266 205074881 /nfs/dbraw/zinc/07/48/81/205074881.db2.gz JIACADCLYCKOOM-UHFFFAOYSA-N 0 0 358.357 5.074 10 5 FKBERN Cc1ccc(Oc2ncnc(Nc3cccc4ccccc43)c2[N+](=O)[O-])cc1 ZINC000040627269 208259427 /nfs/dbraw/zinc/25/94/27/208259427.db2.gz YDWXIIKQFDXMOB-UHFFFAOYSA-N 0 0 372.384 5.382 10 5 FKBERN Cc1ccc(Oc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])cc1C ZINC000040648221 208260692 /nfs/dbraw/zinc/26/06/92/208260692.db2.gz LFRLIGBLQCWRSS-UHFFFAOYSA-N 0 0 370.796 5.191 10 5 FKBERN Cc1cccc(Nc2ncnc(Oc3ccc(Cl)c(C)c3)c2[N+](=O)[O-])c1 ZINC000040648537 220914897 /nfs/dbraw/zinc/91/48/97/220914897.db2.gz OOJKORDVRSJFJS-UHFFFAOYSA-N 0 0 370.796 5.191 10 5 FKBERN Cc1ccc(Nc2ncnc(Oc3ccc(Cl)c(C)c3)c2[N+](=O)[O-])cc1 ZINC000040648992 208260283 /nfs/dbraw/zinc/26/02/83/208260283.db2.gz KBWQSPXUQKRBSY-UHFFFAOYSA-N 0 0 370.796 5.191 10 5 FKBERN CCc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1 ZINC000040649138 208260467 /nfs/dbraw/zinc/26/04/67/208260467.db2.gz UYSCLNSBKRDILN-UHFFFAOYSA-N 0 0 370.796 5.137 10 5 FKBERN Cc1cc(Oc2ncnc(Sc3ccccc3)c2[N+](=O)[O-])ccc1Cl ZINC000040650138 211751047 /nfs/dbraw/zinc/75/10/47/211751047.db2.gz WTKPBIYQSDYMSF-UHFFFAOYSA-N 0 0 373.821 5.290 10 5 FKBERN Cc1ccc(Sc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1 ZINC000040650378 205075587 /nfs/dbraw/zinc/07/55/87/205075587.db2.gz CBKWDZDYKJPHRJ-UHFFFAOYSA-N 0 0 367.430 5.254 10 5 FKBERN Cc1cc(Oc2ncnc(Oc3ccccc3)c2[N+](=O)[O-])cc(C)c1Cl ZINC000040659720 205075567 /nfs/dbraw/zinc/07/55/67/205075567.db2.gz FDQVPVVHIYZKJQ-UHFFFAOYSA-N 0 0 371.780 5.240 10 5 FKBERN Cc1ccc(Oc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1C ZINC000040661561 205075781 /nfs/dbraw/zinc/07/57/81/205075781.db2.gz FKQRNZSNRGTSQT-UHFFFAOYSA-N 0 0 365.389 5.203 10 5 FKBERN O=C(c1ccc(C(F)(F)F)cc1)c1cc2c(ccc3ccccc32)oc1=O ZINC000040950178 208277497 /nfs/dbraw/zinc/27/74/97/208277497.db2.gz FJHPRZJANMFFNT-UHFFFAOYSA-N 0 0 368.310 5.196 10 5 FKBERN CCCCc1ccc2c(c1)sc1nc(-c3cccc([N+](=O)[O-])c3)cn21 ZINC000040964994 208276438 /nfs/dbraw/zinc/27/64/38/208276438.db2.gz KDDAPHJSBSSGOP-UHFFFAOYSA-N 0 0 351.431 5.467 10 5 FKBERN CC(C)(C)c1ccc(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000040995671 205086803 /nfs/dbraw/zinc/08/68/03/205086803.db2.gz IOVGJGHERJNXGF-UHFFFAOYSA-N 0 0 360.841 5.117 10 5 FKBERN O=[N+]([O-])c1ccc(Nc2ccnc3ccc(C(F)(F)F)cc32)c(Cl)c1 ZINC000041054671 205087547 /nfs/dbraw/zinc/08/75/47/205087547.db2.gz LXAYGWOPHDNTAD-UHFFFAOYSA-N 0 0 367.714 5.559 10 5 FKBERN O=[N+]([O-])c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc32)c(Cl)c1 ZINC000041054860 211768255 /nfs/dbraw/zinc/76/82/55/211768255.db2.gz XOUKSPZNKIIGAW-UHFFFAOYSA-N 0 0 367.714 5.559 10 5 FKBERN Cc1ccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c([N+](=O)[O-])c1 ZINC000054624870 221054600 /nfs/dbraw/zinc/05/46/00/221054600.db2.gz LTXFKYXKAYWWAR-UHFFFAOYSA-N 0 0 370.449 5.133 10 5 FKBERN CCc1ccc2oc(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c(C)c2c1 ZINC000054644858 205202608 /nfs/dbraw/zinc/20/26/08/205202608.db2.gz OXCRRWWFKLMMEG-UHFFFAOYSA-N 0 0 358.781 5.118 10 5 FKBERN Cc1c(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] ZINC000058856312 212014383 /nfs/dbraw/zinc/01/43/83/212014383.db2.gz RXWXZJLAHBNAOG-JTQLQIEISA-N 0 0 368.220 5.093 10 5 FKBERN Cc1c(NC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] ZINC000058856318 205278903 /nfs/dbraw/zinc/27/89/03/205278903.db2.gz RXWXZJLAHBNAOG-SNVBAGLBSA-N 0 0 368.220 5.093 10 5 FKBERN c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c65 ZINC000064624836 205301657 /nfs/dbraw/zinc/30/16/57/205301657.db2.gz RYQHWGXLBQHJST-UHFFFAOYSA-N 0 0 350.420 8.072 10 5 in-vitro FKBERN O=[N+]([O-])c1cc(Br)ccc1Oc1ccc(Cl)cc1Cl ZINC000070139397 221331249 /nfs/dbraw/zinc/33/12/49/221331249.db2.gz RORUNNWCXFRDDG-UHFFFAOYSA-N 0 0 362.994 5.456 10 5 FKBERN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)N(c1ccccc1)c1ccccc1 ZINC000070451379 570626654 /nfs/dbraw/zinc/62/66/54/570626654.db2.gz BKLPGNURIUQTAP-UHFFFAOYSA-N 0 0 351.337 5.104 10 5 FKBERN O=C1c2ccccc2Cc2cccc(-c3cccc4cc5ccccc5cc43)c21 ZINC000071617682 221351966 /nfs/dbraw/zinc/35/19/66/221351966.db2.gz NMWLFWNLEDOGSQ-UHFFFAOYSA-N 0 0 370.451 6.795 10 5 FKBERN Cc1cc([N+](=O)[O-])cc2nc(-c3cc(Br)ccc3Cl)oc21 ZINC000073639479 208187904 /nfs/dbraw/zinc/18/79/04/208187904.db2.gz BVCKBWMOFATWFJ-UHFFFAOYSA-N 0 0 367.586 5.127 10 5 FKBERN O=[N+]([O-])c1ccc2nc(-c3cccc4c(Br)cccc34)oc2c1 ZINC000073640032 571109463 /nfs/dbraw/zinc/10/94/63/571109463.db2.gz IJSJBQLPMSEGOK-UHFFFAOYSA-N 0 0 369.174 5.319 10 5 FKBERN O=[N+]([O-])c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 ZINC000073642151 571109814 /nfs/dbraw/zinc/10/98/14/571109814.db2.gz VTJVFPOHYNFNJB-UHFFFAOYSA-N 0 0 369.174 5.319 10 5 FKBERN CCc1cc([N+](=O)[O-])cc2nc(-c3cccc4c(Cl)cccc34)oc21 ZINC000073642676 205032222 /nfs/dbraw/zinc/03/22/22/205032222.db2.gz YLTCRFYKBISKQH-UHFFFAOYSA-N 0 0 352.777 5.772 10 5 FKBERN Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2nc3cc(Cl)ccc3[nH]2)o1 ZINC000085345433 571274760 /nfs/dbraw/zinc/27/47/60/571274760.db2.gz YYGOCVUPEIQEJA-UHFFFAOYSA-N 0 0 353.765 5.360 10 5 FKBERN COc1cc([N+](=O)[O-])ccc1-c1ccc(-c2nc3c(cc(C)cc3C)[nH]2)o1 ZINC000085345454 571274792 /nfs/dbraw/zinc/27/47/92/571274792.db2.gz CLDMPKYGABZCAJ-UHFFFAOYSA-N 0 0 363.373 5.024 10 5 FKBERN COc1cc([N+](=O)[O-])ccc1-c1ccc(-c2nc3cc(Cl)ccc3[nH]2)o1 ZINC000085345458 571274739 /nfs/dbraw/zinc/27/47/39/571274739.db2.gz HOYVKSOEPCOUCD-UHFFFAOYSA-N 0 0 369.764 5.060 10 5 FKBERN Cc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)o2)c([N+](=O)[O-])c1 ZINC000085345460 571274730 /nfs/dbraw/zinc/27/47/30/571274730.db2.gz WTEZVQNDCSZFPM-UHFFFAOYSA-N 0 0 353.765 5.360 10 5 FKBERN COc1ccc(-c2ccc(-c3nc4c(cc(C)cc4C)[nH]3)o2)c([N+](=O)[O-])c1 ZINC000085345476 571274707 /nfs/dbraw/zinc/27/47/07/571274707.db2.gz XZSQRIFNWLPAEG-UHFFFAOYSA-N 0 0 363.373 5.024 10 5 FKBERN COc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)o2)c([N+](=O)[O-])c1 ZINC000085345479 571274711 /nfs/dbraw/zinc/27/47/11/571274711.db2.gz XHSWQUSJCRVABZ-UHFFFAOYSA-N 0 0 369.764 5.060 10 5 FKBERN Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3cc(Cl)ccc3[nH]2)o1 ZINC000085345496 571274733 /nfs/dbraw/zinc/27/47/33/571274733.db2.gz JPHBVDNRJQYMNC-UHFFFAOYSA-N 0 0 353.765 5.360 10 5 FKBERN COc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3cc(Cl)ccc3[nH]2)o1 ZINC000085345499 571274719 /nfs/dbraw/zinc/27/47/19/571274719.db2.gz TWUBXLLNIUBDAX-UHFFFAOYSA-N 0 0 369.764 5.060 10 5 FKBERN COc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3c(cc(C)cc3C)[nH]2)o1 ZINC000085345510 205167839 /nfs/dbraw/zinc/16/78/39/205167839.db2.gz NDCCLDJJWGGKLY-UHFFFAOYSA-N 0 0 363.373 5.024 10 5 FKBERN Cc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)o2)cc1[N+](=O)[O-] ZINC000085345522 571274757 /nfs/dbraw/zinc/27/47/57/571274757.db2.gz SXXKAPIBTPAKLW-UHFFFAOYSA-N 0 0 353.765 5.360 10 5 FKBERN COc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)o2)cc1[N+](=O)[O-] ZINC000085345525 571274715 /nfs/dbraw/zinc/27/47/15/571274715.db2.gz ASYJEPQMNFUQLV-UHFFFAOYSA-N 0 0 369.764 5.060 10 5 FKBERN COc1ccc(-c2ccc(-c3nc4c(cc(C)cc4C)[nH]3)o2)cc1[N+](=O)[O-] ZINC000085345531 571274697 /nfs/dbraw/zinc/27/46/97/571274697.db2.gz ZTSUZBSLHMTJOJ-UHFFFAOYSA-N 0 0 363.373 5.024 10 5 FKBERN c1cc2cc3ccc4cc5cccc6cc7ccc8cc(c1)c2c1c3c4c(c56)c7c81 ZINC000090751151 526449126 /nfs/dbraw/zinc/44/91/26/526449126.db2.gz HIPGYGZSSWEWRX-UHFFFAOYSA-N 0 0 374.442 8.663 10 5 FKBERN OC1(c2c3ccccc3cc3ccccc32)c2ccccc2-c2ccccc21 ZINC000095930986 209086236 /nfs/dbraw/zinc/08/62/36/209086236.db2.gz TXISIEUUYIYSFZ-UHFFFAOYSA-N 0 0 358.440 6.258 10 5 FKBERN Fc1ccc2c(c1)[C@H](c1c3ccccc3cc3ccccc31)c1ccccc1-2 ZINC000095930994 205795428 /nfs/dbraw/zinc/79/54/28/205795428.db2.gz GWFAZPPUWHFAKZ-HHHXNRCGSA-N 0 0 360.431 7.293 10 5 FKBERN Fc1ccc2c(c1)[C@@H](c1c3ccccc3cc3ccccc31)c1ccccc1-2 ZINC000095930996 221971726 /nfs/dbraw/zinc/97/17/26/221971726.db2.gz GWFAZPPUWHFAKZ-MHZLTWQESA-N 0 0 360.431 7.293 10 5 FKBERN FC(F)(F)c1nn(-c2ccccc2)c2nc3c(ccc4ccccc43)cc12 ZINC000095931070 205795253 /nfs/dbraw/zinc/79/52/53/205795253.db2.gz MPEWRUXUIBNPRG-UHFFFAOYSA-N 0 0 363.342 5.746 10 5 FKBERN CC(C)Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1 ZINC000095931100 221971744 /nfs/dbraw/zinc/97/17/44/221971744.db2.gz OOIXIALNQUCJJK-UHFFFAOYSA-N 0 0 374.376 7.433 10 5 FKBERN O=[N+]([O-])c1cc(Br)ccc1Nc1cccc(Cl)c1Cl ZINC000103976949 222347076 /nfs/dbraw/zinc/34/70/76/222347076.db2.gz RFOMAWHLRWICQO-UHFFFAOYSA-N 0 0 362.010 5.408 10 5 FKBERN O=[N+]([O-])c1cc(Br)ccc1Nc1cc(Cl)ccc1Cl ZINC000103982560 209256392 /nfs/dbraw/zinc/25/63/92/209256392.db2.gz JUZSFHYRDHACDB-UHFFFAOYSA-N 0 0 362.010 5.408 10 5 FKBERN O=[N+]([O-])c1cc(Br)ccc1Nc1ccc(Cl)c(Cl)c1 ZINC000103985800 222347663 /nfs/dbraw/zinc/34/76/63/222347663.db2.gz LNJQVPYLFNXPBA-UHFFFAOYSA-N 0 0 362.010 5.408 10 5 FKBERN C[C@@H](Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Br)s1 ZINC000104029633 222349035 /nfs/dbraw/zinc/34/90/35/222349035.db2.gz HHASVNQKMAFKEN-SSDOTTSWSA-N 0 0 361.648 5.245 10 5 FKBERN Cc1ccc2c(c1)[nH]c(-c1ccccc1)c2[C@@H](C[N+](=O)[O-])c1cccs1 ZINC000205893846 570470533 /nfs/dbraw/zinc/47/05/33/570470533.db2.gz RJSPNRDBWHHFMH-KRWDZBQOSA-N 0 0 362.454 5.613 10 5 in-vitro FKBERN Cc1ccc2c(c1)[nH]c(-c1ccccc1)c2[C@H](C[N+](=O)[O-])c1cccs1 ZINC000205893862 570470350 /nfs/dbraw/zinc/47/03/50/570470350.db2.gz RJSPNRDBWHHFMH-QGZVFWFLSA-N 0 0 362.454 5.613 10 5 in-vitro FKBERN CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCCC1 ZINC000222263178 571275507 /nfs/dbraw/zinc/27/55/07/571275507.db2.gz GCKWQEGQAWYOGH-UHFFFAOYSA-N 0 0 355.276 5.152 10 5 FKBERN COc1c(Cl)cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1Cl ZINC000226239743 210177420 /nfs/dbraw/zinc/17/74/20/210177420.db2.gz HBEONOSIZFPKKR-UHFFFAOYSA-N 0 0 353.161 5.027 10 5 FKBERN Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)c(Br)c3)oc21 ZINC000226248494 571276079 /nfs/dbraw/zinc/27/60/79/571276079.db2.gz VVHCSXRCZFFAQW-UHFFFAOYSA-N 0 0 367.586 5.127 10 5 FKBERN Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(Br)cc3Cl)oc21 ZINC000226248502 571276107 /nfs/dbraw/zinc/27/61/07/571276107.db2.gz SWKANTIBUZQUIU-UHFFFAOYSA-N 0 0 367.586 5.127 10 5 FKBERN Cc1cc2nc(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)oc2cc1C ZINC000226294813 203880347 /nfs/dbraw/zinc/88/03/47/203880347.db2.gz TXQVKVIZQYVVNR-UHFFFAOYSA-N 0 0 374.396 5.599 10 5 FKBERN Cc1cc2nc(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)oc2c(C)c1 ZINC000226294823 210178130 /nfs/dbraw/zinc/17/81/30/210178130.db2.gz ZEWVAKULYLQXRO-UHFFFAOYSA-N 0 0 374.396 5.599 10 5 FKBERN O=Cc1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])o1 ZINC000226302655 209365930 /nfs/dbraw/zinc/36/59/30/209365930.db2.gz VDVNRBYYISUGDG-UHFFFAOYSA-N 0 0 351.402 5.135 10 5 FKBERN CCN(c1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Br ZINC000226316966 206122543 /nfs/dbraw/zinc/12/25/43/206122543.db2.gz JFJYRPLLXULNCT-UHFFFAOYSA-N 0 0 355.619 5.169 10 5 FKBERN Nc1ccc(Cl)c(C(=O)OCc2c3ccccc3cc3ccccc32)c1 ZINC000226331716 209367199 /nfs/dbraw/zinc/36/71/99/209367199.db2.gz UCMDUTYQGQIYEJ-UHFFFAOYSA-N 0 0 361.828 5.586 10 5 FKBERN C[C@@](OCC[C@H]1CCC[N@@+]1(C)[O-])(c1ccccc1)c1ccc(Cl)cc1 ZINC000605692731 717185578 /nfs/dbraw/zinc/18/55/78/717185578.db2.gz PRZFEDGPQDFPLM-MQSCRBSSSA-N 0 0 359.897 5.117 10 5 FKBERN C[C@@](OCC[C@H]1CCC[N@+]1(C)[O-])(c1ccccc1)c1ccc(Cl)cc1 ZINC000605692732 717185452 /nfs/dbraw/zinc/18/54/52/717185452.db2.gz PRZFEDGPQDFPLM-XPNTWCBSSA-N 0 0 359.897 5.117 10 5 FKBERN