smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CO)Nc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C2CC2)n1 ZINC000328987605 203846251 /nfs/dbraw/zinc/84/62/51/203846251.db2.gz IBGXOWRCOLTSBG-VIFPVBQESA-N 0 0 363.805 2.296 40 5 FEBBRN COc1cc2c(cc1O)[C@]1(Cc3ccc4c(c3[C@@H]1O)OCO4)[N@+](C)([O-])CC2 ZINC000247932859 203906948 /nfs/dbraw/zinc/90/69/48/203906948.db2.gz GIGLNPLPIFRSFH-PCCBWWKXSA-N 0 0 371.389 2.115 40 5 biogenic,in-vitro FEBBRN CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000007305465 204293857 /nfs/dbraw/zinc/29/38/57/204293857.db2.gz NDTKTQQBBVGKFV-UHFFFAOYSA-N 0 0 364.379 2.187 40 5 FEBBRN COc1cc(OCC(=O)NCc2ccc3c(c2)OCO3)ccc1[N+](=O)[O-] ZINC000066012811 205362471 /nfs/dbraw/zinc/36/24/71/205362471.db2.gz USQQGIOWXLRQSV-UHFFFAOYSA-N 0 0 360.322 2.027 40 5 FEBBRN O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000004909007 206185620 /nfs/dbraw/zinc/18/56/20/206185620.db2.gz VWNGCECEMRKRSQ-UHFFFAOYSA-N 0 0 372.381 2.021 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1C ZINC000223321151 206438123 /nfs/dbraw/zinc/43/81/23/206438123.db2.gz WQSPMLVRLWZAPK-UHFFFAOYSA-N 0 0 363.351 2.447 40 5 FEBBRN O=[N+]([O-])c1cccc(CS(=O)(=O)NCCOc2ccc(F)cc2)c1 ZINC000224483130 206459982 /nfs/dbraw/zinc/45/99/82/206459982.db2.gz ULFRTESOSQFBQT-UHFFFAOYSA-N 0 0 354.359 2.232 40 5 FEBBRN COc1ccc([C@H](N)c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OC ZINC000095533806 542982743 /nfs/dbraw/zinc/98/27/43/542982743.db2.gz MJSKYVHKDVHZII-HNNXBMFYSA-N 0 0 355.354 2.445 40 5 FEBBRN COC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O ZINC000106752973 543245659 /nfs/dbraw/zinc/24/56/59/543245659.db2.gz DZHRRDUAYITQQP-YHYXMXQVSA-N 0 0 356.743 2.458 40 5 FEBBRN CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000007360924 263350085 /nfs/dbraw/zinc/35/00/85/263350085.db2.gz JJBOXZVXSRTCSW-UHFFFAOYSA-N 0 0 361.379 2.305 40 5 FEBBRN C[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000222683731 548710638 /nfs/dbraw/zinc/71/06/38/548710638.db2.gz DTWADFUWDHHGQM-LLVKDONJSA-N 0 0 364.379 2.406 40 5 FEBBRN COc1cccc(OC)c1CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000223725800 548723096 /nfs/dbraw/zinc/72/30/96/548723096.db2.gz YIAHYYCSZKOHCJ-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN O=C1C[C@@H]2OCC=C3C[N@+]4([O-])CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000253643197 549699463 /nfs/dbraw/zinc/69/94/63/549699463.db2.gz ADTDBAKUQAKBGZ-OJNQZCLCSA-N 0 0 350.418 2.105 40 5 in-vitro FEBBRN Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)N[C@H](C)C(C)C)S(C)(=O)=O ZINC000260903779 549730314 /nfs/dbraw/zinc/73/03/14/549730314.db2.gz QFJBALISXWURPW-OLZOCXBDSA-N 0 0 371.459 2.218 40 5 FEBBRN CSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])o1 ZINC000588229043 571267713 /nfs/dbraw/zinc/26/77/13/571267713.db2.gz AEOUIQBLCSYITG-OLZOCXBDSA-N 0 0 359.367 2.419 40 5 FEBBRN Cc1nnc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)s1 ZINC000008474190 539487038 /nfs/dbraw/zinc/48/70/38/539487038.db2.gz NCVFDZUUXWZXAL-UHFFFAOYSA-N 0 0 350.356 2.217 40 5 FEBBRN CSc1nc2ncc3c(ccn(-c4cc([N+](=O)[O-])ccc4C)c3=O)n2n1 ZINC000030875416 539893091 /nfs/dbraw/zinc/89/30/91/539893091.db2.gz YCUPXDDYQPBUSG-UHFFFAOYSA-N 0 0 368.378 2.367 40 5 FEBBRN COc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1[N+](=O)[O-] ZINC000072414432 541808285 /nfs/dbraw/zinc/80/82/85/541808285.db2.gz TWWWNVCOQBYYJS-UHFFFAOYSA-N 0 0 361.379 2.055 40 5 FEBBRN O=[N+]([O-])c1ccccc1OS(=O)(=O)N1CCC[C@H](C(F)(F)F)C1 ZINC000005679958 204221426 /nfs/dbraw/zinc/22/14/26/204221426.db2.gz JCXXGPIQOHTQTJ-VIFPVBQESA-N 0 0 354.306 2.493 40 5 FEBBRN CN(C)n1ccc2nc3ccn(CCc4ccccc4)c(=O)c3cc2c1=O ZINC000040398681 205068698 /nfs/dbraw/zinc/06/86/98/205068698.db2.gz HYCWICAEJYWVQQ-UHFFFAOYSA-N 0 0 360.417 2.152 40 5 FEBBRN CCS(=O)(=O)[C@@](C)(Br)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000096521378 205877640 /nfs/dbraw/zinc/87/76/40/205877640.db2.gz PJLWXVGOAPUBPX-WDEREUQCSA-N 0 0 352.206 2.174 40 5 FEBBRN COC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cccs1 ZINC000225135394 206470216 /nfs/dbraw/zinc/47/02/16/206470216.db2.gz CADJYJDNWXKXAU-UHFFFAOYSA-N 0 0 356.381 2.025 40 5 FEBBRN CCN(CC)C(=O)N1CCN(c2c3ccccc3oc(=O)c2[N+](=O)[O-])CC1 ZINC000005952345 132261233 /nfs/dbraw/zinc/26/12/33/132261233.db2.gz HWNODWXUBPKEKT-UHFFFAOYSA-N 0 0 374.397 2.285 40 5 FEBBRN CNc1nc(Nc2ccc(OC)cc2[N+](=O)[O-])cc(-c2ccccn2)n1 ZINC000328959297 553853651 /nfs/dbraw/zinc/85/36/51/553853651.db2.gz ASRCNTOFOHERGZ-UHFFFAOYSA-N 0 0 352.354 2.085 40 5 FEBBRN O=C(CCNC(=O)Oc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408998416 570710200 /nfs/dbraw/zinc/71/02/00/570710200.db2.gz BFZFMJWSXZSSBW-UHFFFAOYSA-N 0 0 372.333 2.499 40 5 FEBBRN COc1ccc([N+](=O)[O-])cc1N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224754974 571279278 /nfs/dbraw/zinc/27/92/78/571279278.db2.gz CVUGYNKZFRBNEO-UHFFFAOYSA-N 0 0 367.339 2.337 40 5 FEBBRN COC(=O)C(C(=O)OC)(c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000005675103 204221185 /nfs/dbraw/zinc/22/11/85/204221185.db2.gz PRVKZSIWYQYOFQ-INIZCTEOSA-N 0 0 357.362 2.331 40 5 FEBBRN CN1C[C@@H]2c3ccccc3O[C@H](c3ccc4c(c3)OCO4)[C@]2([N+](=O)[O-])O1 ZINC000005741415 204223704 /nfs/dbraw/zinc/22/37/04/204223704.db2.gz IEXGSQYCFMNFCC-FSPWUOQZSA-N 0 0 356.334 2.483 40 5 FEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)NCc2nc(-c3cccs3)no2)cc1 ZINC000024577040 204820686 /nfs/dbraw/zinc/82/06/86/204820686.db2.gz VUYXGQGJKRDBOM-UHFFFAOYSA-N 0 0 366.380 2.185 40 5 FEBBRN CCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000408730536 263492510 /nfs/dbraw/zinc/49/25/10/263492510.db2.gz HQTFNQUJLQCRQC-CQSZACIVSA-N 0 0 361.379 2.418 40 5 FEBBRN CCOC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cccs1 ZINC000225135501 548731506 /nfs/dbraw/zinc/73/15/06/548731506.db2.gz FIOSGCDOMCOFBK-UHFFFAOYSA-N 0 0 370.408 2.415 40 5 FEBBRN CC(C)[C@@H](C)NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225227717 548733074 /nfs/dbraw/zinc/73/30/74/548733074.db2.gz GBYGPXZHECPLNE-CYBMUJFWSA-N 0 0 371.459 2.302 40 5 FEBBRN Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000225882263 548744732 /nfs/dbraw/zinc/74/47/32/548744732.db2.gz ZSWXNOACNJHTJT-UHFFFAOYSA-N 0 0 370.412 2.008 40 5 FEBBRN CCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccncc2)n1 ZINC000329023470 553866543 /nfs/dbraw/zinc/86/65/43/553866543.db2.gz OUAHBPNLEZMLAV-UHFFFAOYSA-N 0 0 350.382 2.335 40 5 FEBBRN CN(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000408714267 558688923 /nfs/dbraw/zinc/68/89/23/558688923.db2.gz MODOGNDXMPBNDV-UHFFFAOYSA-N 0 0 374.378 2.466 40 5 FEBBRN Cc1c(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cccc1[N+](=O)[O-] ZINC000006571321 204254488 /nfs/dbraw/zinc/25/44/88/204254488.db2.gz VTCONIOIJIUMNN-UHFFFAOYSA-N 0 0 371.378 2.200 40 5 FEBBRN Cc1ccc2nc3nc(NCCc4ccccc4)c(C(N)=O)cc3c(=O)n2c1 ZINC000020059539 206328243 /nfs/dbraw/zinc/32/82/43/206328243.db2.gz WUFVERPCZZGUOR-UHFFFAOYSA-N 0 0 373.416 2.305 40 5 FEBBRN COc1ccc(OC)c(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000223735584 206446531 /nfs/dbraw/zinc/44/65/31/206446531.db2.gz NALCCUGWHVNWSH-UHFFFAOYSA-N 0 0 352.368 2.091 40 5 FEBBRN COc1ccc(N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000224746501 206463947 /nfs/dbraw/zinc/46/39/47/206463947.db2.gz KMLWNTYDEZOMGA-UHFFFAOYSA-N 0 0 352.368 2.437 40 5 FEBBRN CC[C@@](Br)([C@@H](O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000096521506 542999654 /nfs/dbraw/zinc/99/96/54/542999654.db2.gz CZQSCNMEPWRDTM-QWRGUYRKSA-N 0 0 352.206 2.174 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O ZINC000010323998 263365124 /nfs/dbraw/zinc/36/51/24/263365124.db2.gz NQWKAJMPIPWYFU-UHFFFAOYSA-N 0 0 369.443 2.072 40 5 FEBBRN COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1 ZINC000408569385 558687171 /nfs/dbraw/zinc/68/71/71/558687171.db2.gz WHRAPBJTQVEWJJ-POZUXBRTSA-N 0 0 353.378 2.217 40 5 FEBBRN COc1ccc([C@@H](O)C(=O)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1 ZINC000017223674 539640595 /nfs/dbraw/zinc/64/05/95/539640595.db2.gz GVZGXOZEBVODFD-OAHLLOKOSA-N 0 0 355.306 2.169 40 5 FEBBRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1cc3c(cc1[N+](=O)[O-])OCO3)OC2=O ZINC000004810489 204165921 /nfs/dbraw/zinc/16/59/21/204165921.db2.gz VCOOGSJJOQGCQE-DLBZAZTESA-N 0 0 362.338 2.384 40 5 FEBBRN C[N+]12CC[C@]34c5ccccc5N[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3CC(=O)[O-])C2 ZINC000001711018 206150705 /nfs/dbraw/zinc/15/07/05/206150705.db2.gz ZKGBDMFTGPUHJP-VXIAURRFSA-O 0 0 367.469 2.387 40 5 FEBBRN O=[N+]([O-])c1cccc(CS(=O)(=O)NCCOCc2ccccc2)c1 ZINC000155357828 206222068 /nfs/dbraw/zinc/22/20/68/206222068.db2.gz YNULQZQPDBLKLU-UHFFFAOYSA-N 0 0 350.396 2.231 40 5 FEBBRN COc1ccc([C@H](N)c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OC ZINC000095533810 542982716 /nfs/dbraw/zinc/98/27/16/542982716.db2.gz IVUDHFCVMZGAPG-HNNXBMFYSA-N 0 0 355.354 2.445 40 5 FEBBRN COc1cccc([C@@H](N)c2nc(COc3cccc([N+](=O)[O-])c3)n[nH]2)c1 ZINC000095533585 542982826 /nfs/dbraw/zinc/98/28/26/542982826.db2.gz CASKOYNXRVEZQW-MRXNPFEDSA-N 0 0 355.354 2.349 40 5 FEBBRN CC[C@@](Br)([C@H](O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000096521482 542999277 /nfs/dbraw/zinc/99/92/77/542999277.db2.gz IISHRIHEVWAIKZ-MNOVXSKESA-N 0 0 352.206 2.174 40 5 FEBBRN CCS(=O)(=O)[C@](C)(Br)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000096521377 542999630 /nfs/dbraw/zinc/99/96/30/542999630.db2.gz PJLWXVGOAPUBPX-QWRGUYRKSA-N 0 0 352.206 2.174 40 5 FEBBRN CCOC(=O)C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000100257452 543025054 /nfs/dbraw/zinc/02/50/54/543025054.db2.gz MXHNDIYUPDFVRU-HOTGVXAUSA-N 0 0 368.345 2.431 40 5 FEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN([C@@H]3C[C@@H]4CC[C@H]3C4)CC2)cc1 ZINC000102739276 543078827 /nfs/dbraw/zinc/07/88/27/543078827.db2.gz MBMSLTNYGHNDTP-JKIFEVAISA-N 0 0 365.455 2.090 40 5 FEBBRN COc1ccc(OC[C@@H](C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010543600 263366457 /nfs/dbraw/zinc/36/64/57/263366457.db2.gz PFKYLYFFGAWVHZ-GFCCVEGCSA-N 0 0 366.395 2.349 40 5 FEBBRN O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)Oc2ccccc21 ZINC000059488789 263421072 /nfs/dbraw/zinc/42/10/72/263421072.db2.gz XBTXHYWCFSCYAM-GOSISDBHSA-N 0 0 355.350 2.252 40 5 FEBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Nc2nccs2)CC1=O ZINC000408649055 558688304 /nfs/dbraw/zinc/68/83/04/558688304.db2.gz ZHTPMLWCIAHNDK-SECBINFHSA-N 0 0 362.367 2.052 40 5 FEBBRN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000408646784 558688527 /nfs/dbraw/zinc/68/85/27/558688527.db2.gz WKSHPVPAMVOYTF-NSHDSACASA-N 0 0 370.321 2.495 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1N(C)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224839397 571281914 /nfs/dbraw/zinc/28/19/14/571281914.db2.gz BMODNQJKEAPYGK-UHFFFAOYSA-N 0 0 364.379 2.500 40 5 FEBBRN COC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000028195866 539827364 /nfs/dbraw/zinc/82/73/64/539827364.db2.gz BTHFFDAULYQCIL-UHFFFAOYSA-N 0 0 350.352 2.491 40 5 FEBBRN O=[N+]([O-])C(Br)(Br)S(=O)(=O)c1ccccc1 ZINC000001574816 204012848 /nfs/dbraw/zinc/01/28/48/204012848.db2.gz KWRHALKZRYZLOB-UHFFFAOYSA-N 0 0 358.995 2.138 40 5 FEBBRN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc1[N+](=O)[O-] ZINC000004873494 204171771 /nfs/dbraw/zinc/17/17/71/204171771.db2.gz YLWSYUIFDBSVLQ-CJXOWJITSA-N 0 0 356.334 2.222 40 5 FEBBRN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NCCOc1ccccc1 ZINC000005248089 204200302 /nfs/dbraw/zinc/20/03/02/204200302.db2.gz VAYXUMBNPAXVPB-UHFFFAOYSA-N 0 0 359.382 2.478 40 5 FEBBRN Cc1c(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cccc1[N+](=O)[O-] ZINC000019936609 220306083 /nfs/dbraw/zinc/30/60/83/220306083.db2.gz LKGWDIQMIFOSRV-UHFFFAOYSA-N 0 0 363.351 2.149 40 5 FEBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(c2ccccn2)CC1 ZINC000026439889 132915400 /nfs/dbraw/zinc/91/54/00/132915400.db2.gz AEMYHZUTADRDBQ-UHFFFAOYSA-N 0 0 355.398 2.059 40 5 FEBBRN CS(=O)(=O)N(CC(=O)Nc1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000409026824 263517843 /nfs/dbraw/zinc/51/78/43/263517843.db2.gz ZBMVLGMZMGMCJL-UHFFFAOYSA-N 0 0 367.358 2.139 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O=C(Oc1cccc(C=C2NC(=S)NC2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000408724187 558689196 /nfs/dbraw/zinc/68/91/96/558689196.db2.gz HHVBKHLOWBAWDC-NTEUORMPSA-N 0 0 369.358 2.159 40 5 FEBBRN COc1cc2nc3ccc(NC(=S)NCCO)cc3nc2cc1OC ZINC000408988437 570708557 /nfs/dbraw/zinc/70/85/57/570708557.db2.gz DLVDQEBVUDAYCZ-UHFFFAOYSA-N 0 0 358.423 2.079 40 5 FEBBRN C[C@@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2cccnc2)n1 ZINC000328964944 571135147 /nfs/dbraw/zinc/13/51/47/571135147.db2.gz BZBGRTNBSHPLST-LBPRGKRZSA-N 0 0 366.381 2.983 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000006362251 539425810 /nfs/dbraw/zinc/42/58/10/539425810.db2.gz GSZITTSASOQZCW-UHFFFAOYSA-N 0 0 350.352 2.475 40 5 FEBBRN CNS(=O)(=O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000225412185 209810895 /nfs/dbraw/zinc/81/08/95/209810895.db2.gz LHJZNUKNRCYDQV-UHFFFAOYSA-N 0 0 369.786 2.409 40 5 FEBBRN O=[N+]([O-])c1cccc(CS(=O)(=O)NCc2ccccc2-n2ccnc2)c1 ZINC000044839528 540142274 /nfs/dbraw/zinc/14/22/74/540142274.db2.gz PIPMIWNYKHQPSW-UHFFFAOYSA-N 0 0 372.406 2.400 40 5 FEBBRN CC[C@@](Br)([C@H](O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000096521503 209154671 /nfs/dbraw/zinc/15/46/71/209154671.db2.gz CZQSCNMEPWRDTM-MNOVXSKESA-N 0 0 352.206 2.174 40 5 FEBBRN CCS(=O)(=O)[C@](Cl)(Br)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000096519840 209154686 /nfs/dbraw/zinc/15/46/86/209154686.db2.gz SVILHQNHMWWOEB-ZJUUUORDSA-N 0 0 372.624 2.350 40 5 FEBBRN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc1[N+](=O)[O-] ZINC000004872287 207057103 /nfs/dbraw/zinc/05/71/03/207057103.db2.gz KJIHZFWTKWJZAM-VZAMPYOESA-N 0 0 368.345 2.222 40 5 FEBBRN COc1cc(OCC(=O)Nc2nnc(SC)s2)ccc1[N+](=O)[O-] ZINC000225685730 548739979 /nfs/dbraw/zinc/73/99/79/548739979.db2.gz XOALWMRSWSOURO-UHFFFAOYSA-N 0 0 356.385 2.194 40 5 FEBBRN COc1cc2c(cc1O)[C@]1(Cc3ccc4c(c3[C@H]1O)OCO4)[N@+](C)([O-])CC2 ZINC000247932860 549393405 /nfs/dbraw/zinc/39/34/05/549393405.db2.gz GIGLNPLPIFRSFH-QHAWAJNXSA-N 0 0 371.389 2.115 40 5 biogenic,in-vitro FEBBRN CN1C[C@@H]2c3ccccc3O[C@H](c3ccc4c(c3)OCO4)[C@@]2([N+](=O)[O-])O1 ZINC000253612776 549699336 /nfs/dbraw/zinc/69/93/36/549699336.db2.gz IEXGSQYCFMNFCC-XWIAVFTESA-N 0 0 356.334 2.483 40 5 FEBBRN C[C@@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1 ZINC000329036523 553869121 /nfs/dbraw/zinc/86/91/21/553869121.db2.gz RJSABZDXPFLAGX-QMMMGPOBSA-N 0 0 357.292 2.940 40 5 FEBBRN CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224753867 571279303 /nfs/dbraw/zinc/27/93/03/571279303.db2.gz PBLDUMNJFTZVNS-UHFFFAOYSA-N 0 0 350.352 2.191 40 5 FEBBRN CC(C)C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000006159508 539422794 /nfs/dbraw/zinc/42/27/94/539422794.db2.gz FTIVJEDGEWBYQG-UHFFFAOYSA-N 0 0 370.862 2.427 40 5 FEBBRN Cc1ccccc1OCC(=O)NCC(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000006208016 539424060 /nfs/dbraw/zinc/42/40/60/539424060.db2.gz XWAWIDXCIPNCOE-UHFFFAOYSA-N 0 0 358.350 2.142 40 5 FEBBRN O=CN1CCN(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)CC1 ZINC000013675905 539589324 /nfs/dbraw/zinc/58/93/24/539589324.db2.gz TYCFMIPUIMEZFV-XMHGGMMESA-N 0 0 365.389 2.436 40 5 FEBBRN Cn1cnnc1Sc1c([N+](=O)[O-])nc(-c2ccc([N+](=O)[O-])cc2)n1C ZINC000013220265 539584824 /nfs/dbraw/zinc/58/48/24/539584824.db2.gz DIJODVLJKWVHJU-UHFFFAOYSA-N 0 0 361.343 2.183 40 5 FEBBRN O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccncc3)n2)c1 ZINC000015674859 539621796 /nfs/dbraw/zinc/62/17/96/539621796.db2.gz MMGFQBGAUZGDKS-CVEARBPZSA-N 0 0 367.365 2.348 40 5 biogenic,in-vitro FEBBRN N[C@H]1NC(=O)[C@@H](CCCOc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)N1 ZINC000019327160 539654675 /nfs/dbraw/zinc/65/46/75/539654675.db2.gz IVTIDPHYRGWFLS-YQVWRLOYSA-N 0 0 370.409 2.073 40 5 FEBBRN CCC(C)(C)n1nnnc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019499759 539658662 /nfs/dbraw/zinc/65/86/62/539658662.db2.gz KRESTWHWGZJKSM-UHFFFAOYSA-N 0 0 359.434 2.049 40 5 FEBBRN Cc1ccccc1CN1CCN(C(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)CC1 ZINC000022289030 539693263 /nfs/dbraw/zinc/69/32/63/539693263.db2.gz XLMXNZXNAZMPQV-UHFFFAOYSA-N 0 0 371.441 2.179 40 5 FEBBRN Cc1c(N(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cccc1[N+](=O)[O-] ZINC000224839808 209793009 /nfs/dbraw/zinc/79/30/09/209793009.db2.gz VQVFPZQQGKVNRU-UHFFFAOYSA-N 0 0 364.379 2.500 40 5 FEBBRN CC[C@](Br)([C@@H](O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000096521508 209154117 /nfs/dbraw/zinc/15/41/17/209154117.db2.gz CZQSCNMEPWRDTM-WDEREUQCSA-N 0 0 352.206 2.174 40 5 FEBBRN COC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](O)c1ccccc1 ZINC000004824849 207052269 /nfs/dbraw/zinc/05/22/69/207052269.db2.gz KMEZEAFDGVJMKW-GJZGRUSLSA-N 0 0 361.310 2.190 40 5 FEBBRN CSc1nc2ncc3c(ccn(-c4ccc(C)c([N+](=O)[O-])c4)c3=O)n2n1 ZINC000030875334 208007611 /nfs/dbraw/zinc/00/76/11/208007611.db2.gz AWPXUEQJDCPXEE-UHFFFAOYSA-N 0 0 368.378 2.367 40 5 FEBBRN O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)C=CC2=O)c1 ZINC000409222273 263543749 /nfs/dbraw/zinc/54/37/49/263543749.db2.gz BLUQCTGBWMTXBP-UHFFFAOYSA-N 0 0 352.302 2.381 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1ccc2c(c1)OCCO2 ZINC000225085445 548730465 /nfs/dbraw/zinc/73/04/65/548730465.db2.gz OPGOABLRIUJTJR-UHFFFAOYSA-N 0 0 364.379 2.500 40 5 FEBBRN COC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225016312 548730550 /nfs/dbraw/zinc/73/05/50/548730550.db2.gz GRHHHFRFUNLQGZ-UHFFFAOYSA-N 0 0 364.379 2.272 40 5 FEBBRN CCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccncc2)n1 ZINC000329012059 553864639 /nfs/dbraw/zinc/86/46/39/553864639.db2.gz MIEWBDWTNRTMET-UHFFFAOYSA-N 0 0 350.382 2.335 40 5 FEBBRN COC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000224748205 571279178 /nfs/dbraw/zinc/27/91/78/571279178.db2.gz HTRXTONHLUMGNB-UHFFFAOYSA-N 0 0 350.352 2.207 40 5 FEBBRN O=C1C[C@@H]2OCC=C3C[N+]4([O-])CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000004214344 539378690 /nfs/dbraw/zinc/37/86/90/539378690.db2.gz ADTDBAKUQAKBGZ-VXJIXCKJSA-N 0 0 350.418 2.105 40 5 FEBBRN Cc1ccccc1OCC(=O)NCC(=O)OCc1cccc([N+](=O)[O-])c1 ZINC000006525672 539429966 /nfs/dbraw/zinc/42/99/66/539429966.db2.gz GPYKPTKSZLHBAI-UHFFFAOYSA-N 0 0 358.350 2.142 40 5 FEBBRN O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1ccc([N+](=O)[O-])o1 ZINC000020611781 539675662 /nfs/dbraw/zinc/67/56/62/539675662.db2.gz CBBJFARRTSSWSP-UHFFFAOYSA-N 0 0 362.298 2.185 40 5 FEBBRN COC(=O)c1ccccc1NC(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000022259482 539693405 /nfs/dbraw/zinc/69/34/05/539693405.db2.gz HRIPZMVAYLVBJR-UHFFFAOYSA-N 0 0 360.322 2.408 40 5 FEBBRN O=C(C[C@H]1C(=O)OCCN1Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000054670590 540601130 /nfs/dbraw/zinc/60/11/30/540601130.db2.gz CDBTURKKGSYBMX-KRWDZBQOSA-N 0 0 369.377 2.351 40 5 FEBBRN CS(=O)(=O)[C@](Cl)(Br)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096518156 209154486 /nfs/dbraw/zinc/15/44/86/209154486.db2.gz ASFYMYMWUJTPFS-VIFPVBQESA-N 0 0 356.581 2.110 40 5 FEBBRN Cn1c(=O)nc2n(-c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc3cc-2c1=O ZINC000041076618 206659408 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351.384 2.032 40 5 FEBBRN CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000409025785 263518051 /nfs/dbraw/zinc/51/80/51/263518051.db2.gz WNCKURXACIMDHA-UHFFFAOYSA-N 0 0 367.358 2.139 40 5 FEBBRN C[C@@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2ccncc2)n1 ZINC000329054112 553872425 /nfs/dbraw/zinc/87/24/25/553872425.db2.gz VJQURNVXMMOPSE-LBPRGKRZSA-N 0 0 366.381 2.983 40 5 FEBBRN COc1cc2c(cc1O)[C@]1(Cc3ccc4c(c3[C@@H]1O)OCO4)[N@@+](C)([O-])CC2 ZINC000247932853 210213840 /nfs/dbraw/zinc/21/38/40/210213840.db2.gz GIGLNPLPIFRSFH-ACRUOGEOSA-N 0 0 371.389 2.115 40 5 biogenic,in-vitro FEBBRN COc1ccc(N2C(=O)C(=O)N(c3ccccc3[N+](=O)[O-])C2=S)cc1 ZINC000006004353 539420440 /nfs/dbraw/zinc/42/04/40/539420440.db2.gz IYZWVLOGAJJXIH-UHFFFAOYSA-N 0 0 357.347 2.268 40 5 FEBBRN O=[N+]([O-])c1ccccc1CNc1cc(-c2cccnc2)nc(NC2CC2)n1 ZINC000329008532 210128642 /nfs/dbraw/zinc/12/86/42/210128642.db2.gz LSPWGULBXNYHMZ-UHFFFAOYSA-N 0 0 362.393 2.477 40 5 FEBBRN COC(=O)c1ccc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008433616 539486760 /nfs/dbraw/zinc/48/67/60/539486760.db2.gz RKYTUTOEYYPGER-UHFFFAOYSA-N 0 0 358.306 2.177 40 5 FEBBRN O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)N1C(=O)CCC1=O ZINC000008475240 539486994 /nfs/dbraw/zinc/48/69/94/539486994.db2.gz FDDGYLYYBVILCK-UHFFFAOYSA-N 0 0 353.334 2.301 40 5 FEBBRN Cn1c2nnc(COc3cccc([N+](=O)[O-])c3)n2c2ccccc2c1=O ZINC000012561345 539565612 /nfs/dbraw/zinc/56/56/12/539565612.db2.gz LAQBGDGPSGQHHK-UHFFFAOYSA-N 0 0 351.322 2.068 40 5 FEBBRN CSc1nc2ncc3c(ccn(-c4ccc([N+](=O)[O-])cc4C)c3=O)n2n1 ZINC000030875438 539893022 /nfs/dbraw/zinc/89/30/22/539893022.db2.gz QATQPRURRHTRLA-UHFFFAOYSA-N 0 0 368.378 2.367 40 5 FEBBRN CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000225184798 222830555 /nfs/dbraw/zinc/83/05/55/222830555.db2.gz MUALKZAABBXTFZ-AWEZNQCLSA-N 0 0 355.394 2.301 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1 ZINC000006478212 210675524 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363.395 2.308 40 5 FEBBRN CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000302590020 553722520 /nfs/dbraw/zinc/72/25/20/553722520.db2.gz JOVIVTOHOFADMT-UHFFFAOYSA-N 0 0 361.379 2.169 40 5 FEBBRN O=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)c1ccccc1 ZINC000408649156 558688431 /nfs/dbraw/zinc/68/84/31/558688431.db2.gz KPZUIHKQSSDWRV-AWEZNQCLSA-N 0 0 368.345 2.374 40 5 FEBBRN CCCSc1n[n+]2cnc3ccc(Br)cc3c2c(=O)[n-]1 ZINC000588227669 570782526 /nfs/dbraw/zinc/78/25/26/570782526.db2.gz TXCAIWAVZMJQBS-UHFFFAOYSA-O 0 0 352.237 2.321 40 5 FEBBRN COc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000003399777 539365467 /nfs/dbraw/zinc/36/54/67/539365467.db2.gz MFQLHBGZEYSKSM-UHFFFAOYSA-N 0 0 360.322 2.408 40 5 FEBBRN Cc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1[N+](=O)[O-] ZINC000004716040 539390949 /nfs/dbraw/zinc/39/09/49/539390949.db2.gz AIOHNIPZGRJBQF-LBPRGKRZSA-N 0 0 364.379 2.022 40 5 FEBBRN Cn1c2nnc(COc3ccccc3[N+](=O)[O-])n2c2ccccc2c1=O ZINC000012561344 210142126 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CCSc1nc2ncc3c(ccn(-c4ccccc4[N+](=O)[O-])c3=O)n2n1 ZINC000038783727 211704626 /nfs/dbraw/zinc/70/46/26/211704626.db2.gz BDLAGESJDKAREH-UHFFFAOYSA-N 0 0 368.378 2.449 40 5 FEBBRN CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016086643 211155535 /nfs/dbraw/zinc/15/55/35/211155535.db2.gz NLCSVYGHWJKGJS-UHFFFAOYSA-N 0 0 364.379 2.187 40 5 FEBBRN CC[C@](Br)(C(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000096518675 222122216 /nfs/dbraw/zinc/12/22/16/222122216.db2.gz WCFAMINASUSPJV-LLVKDONJSA-N 0 0 350.190 2.323 40 5 FEBBRN CCS(=O)(=O)[C@@](Cl)(Br)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000096519838 222122998 /nfs/dbraw/zinc/12/29/98/222122998.db2.gz SVILHQNHMWWOEB-NXEZZACHSA-N 0 0 372.624 2.350 40 5 FEBBRN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O ZINC000409119200 570727815 /nfs/dbraw/zinc/72/78/15/570727815.db2.gz RYGDIZGPIXZVQS-OTIXFSKASA-N 0 0 366.351 2.201 40 5 FEBBRN C[C@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2cccnc2)n1 ZINC000328964943 571128489 /nfs/dbraw/zinc/12/84/89/571128489.db2.gz BZBGRTNBSHPLST-GFCCVEGCSA-N 0 0 366.381 2.983 40 5 FEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN([C@H]3C[C@@H]4CC[C@H]3C4)CC2)cc1 ZINC000005522218 539412328 /nfs/dbraw/zinc/41/23/28/539412328.db2.gz MBMSLTNYGHNDTP-KEYYUXOJSA-N 0 0 365.455 2.090 40 5 FEBBRN O=C(/C=C/c1ccccc1)N[C@H]1C=Nc2ccc([N+](=O)[O-])cc2NC1=O ZINC000005722762 539416151 /nfs/dbraw/zinc/41/61/51/539416151.db2.gz GFRDFQRMERFAFB-FSNWXROXSA-N 0 0 350.334 2.447 40 5 FEBBRN O=C(CSC1=NCCS1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000010863284 539521374 /nfs/dbraw/zinc/52/13/74/539521374.db2.gz RTMRXNHRFLLAFW-UHFFFAOYSA-N 0 0 366.468 2.079 40 5 FEBBRN CCOC(=O)c1cc(Cl)c(Sc2nnc(CC)n2N)c([N+](=O)[O-])c1 ZINC000070462490 210063619 /nfs/dbraw/zinc/06/36/19/210063619.db2.gz UZMQRAMMDZXUFD-UHFFFAOYSA-N 0 0 371.806 2.444 40 5 FEBBRN Cc1onc(C(=O)NCc2cnn(C)c2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641162 539589657 /nfs/dbraw/zinc/58/96/57/539589657.db2.gz NIHIBWSNKHVTEP-UHFFFAOYSA-N 0 0 371.353 2.134 40 5 FEBBRN Cc1ccccc1OCC(=O)NC(=S)NNc1ccc([N+](=O)[O-])cc1 ZINC000014257559 539600737 /nfs/dbraw/zinc/60/07/37/539600737.db2.gz HVWZKIPKZGFWRA-UHFFFAOYSA-N 0 0 360.395 2.300 40 5 FEBBRN CCOC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225016173 222825473 /nfs/dbraw/zinc/82/54/73/222825473.db2.gz AXEZYQLFUKRSLX-UHFFFAOYSA-N 0 0 364.379 2.353 40 5 FEBBRN CN(C)n1ccc2nc3ccn(Cc4cccc(F)c4)c(=O)c3cc2c1=O ZINC000040398678 540009809 /nfs/dbraw/zinc/00/98/09/540009809.db2.gz LBSZYBNMKBPGMS-UHFFFAOYSA-N 0 0 364.380 2.096 40 5 FEBBRN Cc1c([N+](=O)[O-])cc(C(C)(C)C)c(OS(=O)(=O)N(C)C)c1[N+](=O)[O-] ZINC000001736515 210367637 /nfs/dbraw/zinc/36/76/37/210367637.db2.gz MLAQXXXWDROFNC-UHFFFAOYSA-N 0 0 361.376 2.294 40 5 FEBBRN CC[C@@](Br)(C(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000096518674 222122869 /nfs/dbraw/zinc/12/28/69/222122869.db2.gz WCFAMINASUSPJV-NSHDSACASA-N 0 0 350.190 2.323 40 5 FEBBRN COc1ccc(OC[C@H](C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010543598 263366228 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FEBBRN O=[N+]([O-])c1cccc(OS(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)c1 ZINC000005750023 539416030 /nfs/dbraw/zinc/41/60/30/539416030.db2.gz XYAYELFZGQZSBW-VIFPVBQESA-N 0 0 354.306 2.493 40 5 FEBBRN CCOc1cc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC ZINC000223701311 222790191 /nfs/dbraw/zinc/79/01/91/222790191.db2.gz LGLAPLMOYZQBLH-UHFFFAOYSA-N 0 0 366.395 2.481 40 5 FEBBRN COc1ccc(CCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000044900134 540144829 /nfs/dbraw/zinc/14/48/29/540144829.db2.gz CQFXCOOFBOPDCZ-UHFFFAOYSA-N 0 0 350.396 2.266 40 5 FEBBRN O=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCc3ccccc32)c1 ZINC000013612734 211043246 /nfs/dbraw/zinc/04/32/46/211043246.db2.gz ONSQBFHSUXQVKU-UHFFFAOYSA-N 0 0 361.423 2.326 40 5 FEBBRN O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000005809381 210643061 /nfs/dbraw/zinc/64/30/61/210643061.db2.gz FVZQJAVOENULFH-UHFFFAOYSA-N 0 0 356.250 2.003 40 5 FEBBRN COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000003502544 263330090 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2.324 40 5 FEBBRN O=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-] ZINC000009140613 539498912 /nfs/dbraw/zinc/49/89/12/539498912.db2.gz JIBVPNMXZJGAFK-UHFFFAOYSA-N 0 0 361.339 2.134 40 5 FEBBRN CCn1nc(C)c(CN(C)C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1C ZINC000002776786 210076801 /nfs/dbraw/zinc/07/68/01/210076801.db2.gz HXGRXWRCFAZYTI-UHFFFAOYSA-N 0 0 362.434 2.290 40 5 FEBBRN COc1cccc(OC)c1CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000033904813 539975954 /nfs/dbraw/zinc/97/59/54/539975954.db2.gz QFGFSSMTIZAJMZ-UHFFFAOYSA-N 0 0 352.368 2.091 40 5 FEBBRN Cn1cc(Cl)c([C@H]2CCCCCN2C(=O)c2nn(C)cc2[N+](=O)[O-])n1 ZINC000013566815 220074510 /nfs/dbraw/zinc/07/45/10/220074510.db2.gz QVBNMZFPLXABOM-LLVKDONJSA-N 0 0 366.809 2.473 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1nc(-c2ccccc2)no1 ZINC000044790053 211801511 /nfs/dbraw/zinc/80/15/11/211801511.db2.gz HIKWYOQDKADGRF-UHFFFAOYSA-N 0 0 374.378 2.432 40 5 FEBBRN O=C(NCc1cccc(Cl)c1)c1cc(Cn2cc([N+](=O)[O-])cn2)on1 ZINC000066088397 221240195 /nfs/dbraw/zinc/24/01/95/221240195.db2.gz JZJGCIDHNODDKS-UHFFFAOYSA-N 0 0 361.745 2.411 40 5 FEBBRN O=C([O-])[C@@H](Cc1cccc([N+](=O)[O-])c1)[NH+]1CCN(c2ccccc2)CC1 ZINC000225149699 132284370 /nfs/dbraw/zinc/28/43/70/132284370.db2.gz UTCLFUKECQUBOB-GOSISDBHSA-N 0 0 355.394 2.413 40 5 FEBBRN CS(=O)(=O)[C@@](Cl)(Br)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096518155 222122549 /nfs/dbraw/zinc/12/25/49/222122549.db2.gz ASFYMYMWUJTPFS-SECBINFHSA-N 0 0 356.581 2.110 40 5 FEBBRN CCS(=O)(=O)[C@@](Cl)(Br)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096518195 222122761 /nfs/dbraw/zinc/12/27/61/222122761.db2.gz ZCVBEGFGUKOIAQ-SNVBAGLBSA-N 0 0 370.608 2.500 40 5 FEBBRN COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010543604 263366305 /nfs/dbraw/zinc/36/63/05/263366305.db2.gz MVUYYKDMSFUJLT-GFCCVEGCSA-N 0 0 366.395 2.349 40 5 FEBBRN COc1cc([C@@H]2NCCC(=O)N2)cc([N+](=O)[O-])c1OCc1ccccc1 ZINC000408737302 263494292 /nfs/dbraw/zinc/49/42/92/263494292.db2.gz NLFXHMGQBWHMRF-GOSISDBHSA-N 0 0 357.366 2.291 40 5 FEBBRN Cc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1 ZINC000409028568 263518144 /nfs/dbraw/zinc/51/81/44/263518144.db2.gz OWLGLPPUSBWGOQ-UHFFFAOYSA-N 0 0 363.395 2.308 40 5 FEBBRN COCCN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O ZINC000409149226 263534637 /nfs/dbraw/zinc/53/46/37/263534637.db2.gz ZHDPYTOIXSKZAT-XGICHPGQSA-N 0 0 352.324 2.006 40 5 FEBBRN COc1ccc(OC)c(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000225024104 548730461 /nfs/dbraw/zinc/73/04/61/548730461.db2.gz CZMCMIYAQRKWRP-UHFFFAOYSA-N 0 0 352.368 2.437 40 5 FEBBRN CCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000408732167 558689472 /nfs/dbraw/zinc/68/94/72/558689472.db2.gz SXFHQQBKSSMEEN-LBPRGKRZSA-N 0 0 351.340 2.011 40 5 FEBBRN COc1ccc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000003505264 539368918 /nfs/dbraw/zinc/36/89/18/539368918.db2.gz PIACGYHNCDWFRN-UHFFFAOYSA-N 0 0 360.322 2.408 40 5 FEBBRN CCOC(=O)Cc1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000005325725 539408198 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/nfs/dbraw/zinc/28/36/63/571283663.db2.gz ICVPAMYFKAMXFQ-UHFFFAOYSA-N 0 0 368.342 2.102 40 5 FEBBRN O=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)c1cccs1 ZINC000007881664 539470093 /nfs/dbraw/zinc/47/00/93/539470093.db2.gz NUYNDFNYKMGSDZ-NSHDSACASA-N 0 0 374.374 2.435 40 5 FEBBRN CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008902636 539494622 /nfs/dbraw/zinc/49/46/22/539494622.db2.gz SAXJJUQSTUTGCF-UHFFFAOYSA-N 0 0 366.443 2.291 40 5 FEBBRN O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])o1 ZINC000008902454 539494670 /nfs/dbraw/zinc/49/46/70/539494670.db2.gz JPZWNXGGBDHBRV-UHFFFAOYSA-N 0 0 362.298 2.185 40 5 FEBBRN COc1ccc(OCCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000224482699 222814468 /nfs/dbraw/zinc/81/44/68/222814468.db2.gz OBUTWALBFNDGFU-UHFFFAOYSA-N 0 0 366.395 2.102 40 5 FEBBRN O=c1nc2n(c3[nH]ncc31)[C@@H](CSc1ccc([N+](=O)[O-])cc1)CS2 ZINC000032594522 539944030 /nfs/dbraw/zinc/94/40/30/539944030.db2.gz RQPGFFMWHWSXFG-VIFPVBQESA-N 0 0 361.408 2.467 40 5 FEBBRN CC(=O)NCCc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000055547303 540658198 /nfs/dbraw/zinc/65/81/98/540658198.db2.gz ORARLDBXIJUZFY-UHFFFAOYSA-N 0 0 363.395 2.074 40 5 FEBBRN COc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000066012922 136136808 /nfs/dbraw/zinc/13/68/08/136136808.db2.gz YFOKSNKTYSQKAT-UHFFFAOYSA-N 0 0 371.393 2.331 40 5 FEBBRN COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000113876413 543497150 /nfs/dbraw/zinc/49/71/50/543497150.db2.gz ZFEGJWBSXAQSBV-UHFFFAOYSA-N 0 0 368.342 2.102 40 5 FEBBRN CC[C@](Br)(C(=O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000096518669 222123071 /nfs/dbraw/zinc/12/30/71/222123071.db2.gz NRJQAVIWKUTHRU-LLVKDONJSA-N 0 0 350.190 2.323 40 5 FEBBRN COc1ccc(CNC(=O)Cc2ccccc2[N+](=O)[O-])c(OC)c1OC ZINC000218158214 524054888 /nfs/dbraw/zinc/05/48/88/524054888.db2.gz KVGFBVUTDOMAOH-UHFFFAOYSA-N 0 0 360.366 2.480 40 5 FEBBRN COc1cccc(OC)c1CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000223736568 548723473 /nfs/dbraw/zinc/72/34/73/548723473.db2.gz VPCWLTHNELTWDT-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN CC[C@@H](C(=O)N[C@H](C)C(C)C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000260907984 549730414 /nfs/dbraw/zinc/73/04/14/549730414.db2.gz VSAIYMWYRWGFLC-DOMZBBRYSA-N 0 0 371.459 2.300 40 5 FEBBRN COc1cc2nc3ccc(NC(=S)NCCCO)cc3nc2cc1OC ZINC000408995023 558689988 /nfs/dbraw/zinc/68/99/88/558689988.db2.gz KUGFWVXBOQNADC-UHFFFAOYSA-N 0 0 372.450 2.469 40 5 FEBBRN OCCCNC(=S)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4 ZINC000409002159 570711028 /nfs/dbraw/zinc/71/10/28/570711028.db2.gz YJKXVUMIHBICGN-UHFFFAOYSA-N 0 0 370.434 2.223 40 5 FEBBRN COc1cc2c(cc1O)[C@]1(Cc3ccc4c(c3[C@H]1O)OCO4)[N@@+](C)([O-])CC2 ZINC000247932856 210214150 /nfs/dbraw/zinc/21/41/50/210214150.db2.gz GIGLNPLPIFRSFH-HKBOAZHASA-N 0 0 371.389 2.115 40 5 biogenic,in-vitro FEBBRN O=C([O-])[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)[NH2+]CCc1ccccc1 ZINC000004280068 539380733 /nfs/dbraw/zinc/38/07/33/539380733.db2.gz YUBNDCNTLRLCGN-INIZCTEOSA-N 0 0 357.366 2.209 40 5 FEBBRN COC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)c1ccccc1 ZINC000004824847 539393305 /nfs/dbraw/zinc/39/33/05/539393305.db2.gz KMEZEAFDGVJMKW-LSDHHAIUSA-N 0 0 361.310 2.190 40 5 FEBBRN Cc1c(C(=O)NC(=S)Nc2ccccc2C(N)=O)cccc1[N+](=O)[O-] ZINC000006389823 539427600 /nfs/dbraw/zinc/42/76/00/539427600.db2.gz KMXQVJBRUOSTTE-UHFFFAOYSA-N 0 0 358.379 2.129 40 5 FEBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1 ZINC000007379756 539457516 /nfs/dbraw/zinc/45/75/16/539457516.db2.gz FDYOBFCTRAIFJO-UHFFFAOYSA-N 0 0 373.365 2.465 40 5 FEBBRN CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008902640 539494660 /nfs/dbraw/zinc/49/46/60/539494660.db2.gz IDVWAXMZTBKGDS-UHFFFAOYSA-N 0 0 366.443 2.291 40 5 FEBBRN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N[C@@H](C)COc1ccccc1 ZINC000000797423 219322370 /nfs/dbraw/zinc/32/23/70/219322370.db2.gz CUFPIPKESNHJLU-JTQLQIEISA-N 0 0 352.778 2.337 40 5 FEBBRN COc1cccc(OCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000045810503 540229467 /nfs/dbraw/zinc/22/94/67/540229467.db2.gz VBVBKEDIRRITTM-UHFFFAOYSA-N 0 0 366.395 2.269 40 5 FEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)cc1 ZINC000052412009 540465154 /nfs/dbraw/zinc/46/51/54/540465154.db2.gz BGZZNLCHDPXTTR-UHFFFAOYSA-N 0 0 360.351 2.123 40 5 FEBBRN Cn1cc(Cl)c([C@@H]2CCCCCN2C(=O)c2nn(C)cc2[N+](=O)[O-])n1 ZINC000013566814 220075018 /nfs/dbraw/zinc/07/50/18/220075018.db2.gz QVBNMZFPLXABOM-NSHDSACASA-N 0 0 366.809 2.473 40 5 FEBBRN CCCCOc1ccc([C@@H](C[N+](=O)[O-])C(C(=O)OC)C(=O)OC)cc1 ZINC000016639255 211165139 /nfs/dbraw/zinc/16/51/39/211165139.db2.gz MPRKDKMWPGKPTI-CQSZACIVSA-N 0 0 353.371 2.188 40 5 FEBBRN CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000007759109 210752794 /nfs/dbraw/zinc/75/27/94/210752794.db2.gz WHCKNBRXOSAWAD-UHFFFAOYSA-N 0 0 374.378 2.466 40 5 FEBBRN CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225032485 548730579 /nfs/dbraw/zinc/73/05/79/548730579.db2.gz YHPIHGCFYAYAKR-UHFFFAOYSA-N 0 0 350.352 2.191 40 5 FEBBRN CC[C@H](C(=O)N[C@@H](C)C(C)C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225226548 548732525 /nfs/dbraw/zinc/73/25/25/548732525.db2.gz VSAIYMWYRWGFLC-SWLSCSKDSA-N 0 0 371.459 2.300 40 5 FEBBRN Cc1cccc(C(=O)NCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000001838660 539343374 /nfs/dbraw/zinc/34/33/74/539343374.db2.gz OSIMKNOVJGUVIC-UHFFFAOYSA-N 0 0 356.334 2.059 40 5 FEBBRN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCCO2 ZINC000003383494 539364650 /nfs/dbraw/zinc/36/46/50/539364650.db2.gz VXGNWMQKYXCQGW-UHFFFAOYSA-N 0 0 358.306 2.162 40 5 FEBBRN Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-] ZINC000003451598 539365913 /nfs/dbraw/zinc/36/59/13/539365913.db2.gz CPTVRWSKTBQNPV-UHFFFAOYSA-N 0 0 358.306 2.427 40 5 FEBBRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN([C@@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000004142936 539377817 /nfs/dbraw/zinc/37/78/17/539377817.db2.gz KKQQBDPXSSQXFS-SQWLQELKSA-N 0 0 365.455 2.090 40 5 FEBBRN C[N+]12CC[C@]34c5ccccc5N[C@H]3[C@@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3CC(=O)[O-])C2 ZINC000004830475 539393135 /nfs/dbraw/zinc/39/31/35/539393135.db2.gz ZKGBDMFTGPUHJP-QKOASQFKSA-O 0 0 367.469 2.387 40 5 FEBBRN CCOCCCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004981332 539398362 /nfs/dbraw/zinc/39/83/62/539398362.db2.gz WIHJBNUHPNWHTO-HNNXBMFYSA-N 0 0 364.402 2.134 40 5 FEBBRN O=[N+]([O-])c1ccc(OS(=O)(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000005770030 539416464 /nfs/dbraw/zinc/41/64/64/539416464.db2.gz LAIJRSDOIVTFJP-SECBINFHSA-N 0 0 354.306 2.493 40 5 FEBBRN CCOC(=O)C(Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)OCC ZINC000006294388 539424968 /nfs/dbraw/zinc/42/49/68/539424968.db2.gz LNRPXERBXZMIHE-UHFFFAOYSA-N 0 0 353.356 2.058 40 5 FEBBRN COc1ccc(CCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000006314852 539425039 /nfs/dbraw/zinc/42/50/39/539425039.db2.gz KITKHEBUBAGGTQ-UHFFFAOYSA-N 0 0 350.396 2.433 40 5 FEBBRN CCOc1cc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1OC ZINC000223697200 222790417 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COc1ccc([C@@H](N)c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1OC ZINC000095533801 542982662 /nfs/dbraw/zinc/98/26/62/542982662.db2.gz HFVSXIDUBXNDMV-OAHLLOKOSA-N 0 0 355.354 2.445 40 5 FEBBRN COc1cccc([C@@H](N)c2n[nH]c(-c3ccc(OC)c([N+](=O)[O-])c3)n2)c1 ZINC000095533617 542982936 /nfs/dbraw/zinc/98/29/36/542982936.db2.gz QPYPNBWSNNUWHV-OAHLLOKOSA-N 0 0 355.354 2.445 40 5 FEBBRN COc1ccc([C@@H](N)c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OC ZINC000095533807 542983092 /nfs/dbraw/zinc/98/30/92/542983092.db2.gz MJSKYVHKDVHZII-OAHLLOKOSA-N 0 0 355.354 2.445 40 5 FEBBRN COC(=O)CN(c1cccc(F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000113875553 543497010 /nfs/dbraw/zinc/49/70/10/543497010.db2.gz PTYVIOWENYSBOB-UHFFFAOYSA-N 0 0 368.342 2.102 40 5 FEBBRN CCS(=O)(=O)[C@](C)(Br)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000096521375 222124017 /nfs/dbraw/zinc/12/40/17/222124017.db2.gz PJLWXVGOAPUBPX-MNOVXSKESA-N 0 0 352.206 2.174 40 5 FEBBRN CC(C)N1C(=O)[C@H]2[C@H]3C[C@H]([C@@H]4[C@@H]3N=NN4c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000004580497 263334525 /nfs/dbraw/zinc/33/45/25/263334525.db2.gz NHLGERWOCKZJIX-FOLNQXHWSA-N 0 0 369.381 2.179 40 5 FEBBRN CC(C)C(=O)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000006325103 535374259 /nfs/dbraw/zinc/37/42/59/535374259.db2.gz PRPKBOGJDUSEQB-UHFFFAOYSA-N 0 0 370.862 2.427 40 5 FEBBRN CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000222875871 548713551 /nfs/dbraw/zinc/71/35/51/548713551.db2.gz DIOGXFUIJJIIBP-HNNXBMFYSA-N 0 0 369.421 2.343 40 5 FEBBRN O=[N+]([O-])c1ccc(Nc2cc(-c3cccnc3)nc(NCCCO)n2)cc1 ZINC000329033731 553868360 /nfs/dbraw/zinc/86/83/60/553868360.db2.gz QVIVQSXGWKIHDK-UHFFFAOYSA-N 0 0 366.381 2.985 40 5 FEBBRN COc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000003383491 539364561 /nfs/dbraw/zinc/36/45/61/539364561.db2.gz FGBHZWIEXABPJS-UHFFFAOYSA-N 0 0 360.322 2.408 40 5 FEBBRN O=[N+]([O-])c1cccc(CNc2cc(-c3ccncc3)nc(NC3CC3)n2)c1 ZINC000328984494 223128551 /nfs/dbraw/zinc/12/85/51/223128551.db2.gz HNIFHYVSEWQCRR-UHFFFAOYSA-N 0 0 362.393 2.477 40 5 FEBBRN COC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000012970106 220046247 /nfs/dbraw/zinc/04/62/47/220046247.db2.gz OCIFRIZVAYRKMU-UHFFFAOYSA-N 0 0 350.352 2.207 40 5 FEBBRN COc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000014225083 220117327 /nfs/dbraw/zinc/11/73/27/220117327.db2.gz LMBJFTSVMFQJLO-UHFFFAOYSA-N 0 0 352.368 2.091 40 5 FEBBRN N[C@H]1NC(=O)[C@@H](CCCOc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)N1 ZINC000019327163 220249639 /nfs/dbraw/zinc/24/96/39/220249639.db2.gz IVTIDPHYRGWFLS-JENIJYKNSA-N 0 0 370.409 2.073 40 5 FEBBRN O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1nc(-c2cccs2)no1 ZINC000024577056 220452537 /nfs/dbraw/zinc/45/25/37/220452537.db2.gz XEUREIPJZZBJGP-UHFFFAOYSA-N 0 0 366.380 2.185 40 5 FEBBRN C[C@@H]1C[C@@H](C)CN(c2nc(N3C[C@@H](C)O[C@H](C)C3)nc(N)c2[N+](=O)[O-])C1 ZINC000102041126 132234578 /nfs/dbraw/zinc/23/45/78/132234578.db2.gz KNNUDEKFSDVUQK-FDYHWXHSSA-N 0 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COC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccco2)C(=O)NC[C@H]1c1ccc(C)cc1 ZINC000004023109 539375047 /nfs/dbraw/zinc/37/50/47/539375047.db2.gz AGXMJTBTKRHSRW-DOXZYTNZSA-N 0 0 372.377 2.021 40 5 FEBBRN CCOc1ccc(C(=O)NC(=S)Nc2ncccc2O)cc1[N+](=O)[O-] ZINC000005874397 539418472 /nfs/dbraw/zinc/41/84/72/539418472.db2.gz JVDSGJVRDHNSFN-UHFFFAOYSA-N 0 0 362.367 2.221 40 5 FEBBRN Cc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C2)s1 ZINC000008474054 539486773 /nfs/dbraw/zinc/48/67/73/539486773.db2.gz DFUFJOIRJZOGAB-SNVBAGLBSA-N 0 0 361.383 2.055 40 5 FEBBRN O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000014257782 539600732 /nfs/dbraw/zinc/60/07/32/539600732.db2.gz MRLUJRVLWSQKBA-UHFFFAOYSA-N 0 0 359.363 2.493 40 5 FEBBRN Cc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)cc1[N+](=O)[O-] ZINC000044790139 540141450 /nfs/dbraw/zinc/14/14/50/540141450.db2.gz AMXFEYMXYQFGLM-UHFFFAOYSA-N 0 0 374.378 2.432 40 5 FEBBRN Cc1c([N+](=O)[O-])cc(S(=O)(=O)NCc2ccccc2)cc1[N+](=O)[O-] ZINC000004949867 219630056 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FEBBRN COCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])c(OC)cc2OC)C1=O ZINC000409140370 263533104 /nfs/dbraw/zinc/53/31/04/263533104.db2.gz DDUDEALMLVJBIO-NTUHNPAUSA-N 0 0 368.367 2.295 40 5 FEBBRN Cc1ccccc1OCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000178643760 546826010 /nfs/dbraw/zinc/82/60/10/546826010.db2.gz XIEFCWGQTKHHTR-UHFFFAOYSA-N 0 0 350.396 2.402 40 5 FEBBRN O=Cc1ccccc1OC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000408658729 558688557 /nfs/dbraw/zinc/68/85/57/558688557.db2.gz KDCOZGQKMDISLK-ZDUSSCGKSA-N 0 0 354.318 2.366 40 5 FEBBRN COC(=O)c1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000202680127 222625371 /nfs/dbraw/zinc/62/53/71/222625371.db2.gz OPRYKSSPCFMBEE-UHFFFAOYSA-N 0 0 350.352 2.207 40 5 FEBBRN Cc1nn(Cc2ccc(C(=O)N[C@@H](C)[C@@H]3CCCO3)o2)c(C)c1[N+](=O)[O-] ZINC000002780397 539352740 /nfs/dbraw/zinc/35/27/40/539352740.db2.gz URJPTNANTIIGQC-HZMBPMFUSA-N 0 0 362.386 2.347 40 5 FEBBRN COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003383929 539365062 /nfs/dbraw/zinc/36/50/62/539365062.db2.gz OXDBRLRLKUHJAK-UHFFFAOYSA-N 0 0 358.306 2.177 40 5 FEBBRN COc1ccc(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000007218455 539451176 /nfs/dbraw/zinc/45/11/76/539451176.db2.gz XKVGKLKXUZILNL-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN CC1(C)C([N+](=O)[O-])[C@H](c2ccccn2)N[C@H](c2ccccn2)C1[N+](=O)[O-] ZINC000012402021 539558050 /nfs/dbraw/zinc/55/80/50/539558050.db2.gz PDCGKLLRCGMRSP-FZKCQIBNSA-N 0 0 357.370 2.179 40 5 FEBBRN Cc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000028332907 539831063 /nfs/dbraw/zinc/83/10/63/539831063.db2.gz LPMWMVZDDFGTHA-UHFFFAOYSA-N 0 0 354.359 2.400 40 5 FEBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000039880778 540003378 /nfs/dbraw/zinc/00/33/78/540003378.db2.gz DDCWAUZUQOIABC-HNNXBMFYSA-N 0 0 373.365 2.175 40 5 FEBBRN Cc1cccc(-n2c3ccc([N+](=O)[O-])cc3cc3c(=O)n(C)c(=O)nc2-3)c1 ZINC000059497829 540865180 /nfs/dbraw/zinc/86/51/80/540865180.db2.gz XSOLXEADATZFSW-UHFFFAOYSA-N 0 0 362.345 2.406 40 5 FEBBRN C/C=C1/C[N+]2([O-])CC[C@@H]1[C@](CO)(C(=O)OC)c1[nH]c3ccccc3c1C2 ZINC000014827327 220133544 /nfs/dbraw/zinc/13/35/44/220133544.db2.gz CWLUMLLPZBYHMO-QJWCMHSQSA-N 0 0 356.422 2.365 40 5 FEBBRN COc1ccc(CCNC(=O)COc2ccc([N+](=O)[O-])c(OC)c2)cc1 ZINC000066013620 221238250 /nfs/dbraw/zinc/23/82/50/221238250.db2.gz FHBFIOAVHUXASG-UHFFFAOYSA-N 0 0 360.366 2.350 40 5 FEBBRN CCOC(=O)C1=NN(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)NN1C ZINC000001437214 132382029 /nfs/dbraw/zinc/38/20/29/132382029.db2.gz IOZSCUXXDYKOTK-MRXNPFEDSA-N 0 0 369.381 2.427 40 5 FEBBRN COc1ccc([C@@H](N)c2n[nH]c(-c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1 ZINC000095533759 542982697 /nfs/dbraw/zinc/98/26/97/542982697.db2.gz ARZYLNNEXOBXSF-OAHLLOKOSA-N 0 0 355.354 2.445 40 5 FEBBRN COc1ccc(CNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1OC ZINC000020456762 524073949 /nfs/dbraw/zinc/07/39/49/524073949.db2.gz VODUZQIUFZUGKN-UHFFFAOYSA-N 0 0 366.395 2.232 40 5 FEBBRN Cc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000007476556 539459214 /nfs/dbraw/zinc/45/92/14/539459214.db2.gz AIQIPGMFJIQMKP-UHFFFAOYSA-N 0 0 363.395 2.308 40 5 FEBBRN CCOc1ccc(NC(=O)Cn2nnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000000878024 219335718 /nfs/dbraw/zinc/33/57/18/219335718.db2.gz GWDINPIAAOOFRO-UHFFFAOYSA-N 0 0 368.353 2.286 40 5 FEBBRN COC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccco2)C(=O)NC[C@@H]1c1ccc(C)cc1 ZINC000004023110 219534299 /nfs/dbraw/zinc/53/42/99/219534299.db2.gz AGXMJTBTKRHSRW-VCBZYWHSSA-N 0 0 372.377 2.021 40 5 FEBBRN Cc1c(Nc2cc(C(F)(F)F)nc(N[C@@H](C)CO)n2)cccc1[N+](=O)[O-] ZINC000329069449 223132142 /nfs/dbraw/zinc/13/21/42/223132142.db2.gz YYCYZWLKGIZIAT-QMMMGPOBSA-N 0 0 371.319 2.092 40 5 FEBBRN CN1C[C@@H]2c3ccccc3O[C@@H](c3ccc4c(c3)OCO4)[C@@]2([N+](=O)[O-])O1 ZINC000017704115 220217291 /nfs/dbraw/zinc/21/72/91/220217291.db2.gz IEXGSQYCFMNFCC-BVGQSLNGSA-N 0 0 356.334 2.483 40 5 FEBBRN N[C@H]1NC(=O)[C@H](CCCOc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)N1 ZINC000019327168 220249006 /nfs/dbraw/zinc/24/90/06/220249006.db2.gz IVTIDPHYRGWFLS-ZHALLVOQSA-N 0 0 370.409 2.073 40 5 FEBBRN CCS(=O)(=O)[C@](Cl)(Br)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096518196 222122865 /nfs/dbraw/zinc/12/28/65/222122865.db2.gz ZCVBEGFGUKOIAQ-JTQLQIEISA-N 0 0 370.608 2.500 40 5 FEBBRN CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000222588479 548710888 /nfs/dbraw/zinc/71/08/88/548710888.db2.gz JNYPRQKJNNQRLW-CYBMUJFWSA-N 0 0 373.384 2.440 40 5 FEBBRN O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O)N1CCCC1 ZINC000205868396 571236973 /nfs/dbraw/zinc/23/69/73/571236973.db2.gz RCCBSKJMPLKTJN-UKTHLTGXSA-N 0 0 361.379 2.254 40 5 FEBBRN CSC1=NN2[C@H](c3ccc([N+](=O)[O-])o3)Nc3ccccc3[C@@H]2C(=O)N1 ZINC000588229042 571267758 /nfs/dbraw/zinc/26/77/58/571267758.db2.gz AEOUIQBLCSYITG-CHWSQXEVSA-N 0 0 359.367 2.419 40 5 FEBBRN COc1ccc(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000003065536 539359829 /nfs/dbraw/zinc/35/98/29/539359829.db2.gz WJWIYJPSFVCTHO-UHFFFAOYSA-N 0 0 368.323 2.353 40 5 FEBBRN Cc1c(NCc2nnc3n2c2ccccc2c(=O)n3C)cccc1[N+](=O)[O-] ZINC000012562154 539566138 /nfs/dbraw/zinc/56/61/38/539566138.db2.gz PIIGALSMJAPCOR-UHFFFAOYSA-N 0 0 364.365 2.410 40 5 FEBBRN COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000013645984 539589683 /nfs/dbraw/zinc/58/96/83/539589683.db2.gz TVNDBBIIHLGYAH-LBPRGKRZSA-N 0 0 366.395 2.349 40 5 FEBBRN COc1c(O)ccc(/C=c2\sc3nc4ccccc4n3c2=O)c1[N+](=O)[O-] ZINC000000842348 219330164 /nfs/dbraw/zinc/33/01/64/219330164.db2.gz FMOORAMTMCILOL-JYRVWZFOSA-N 0 0 369.358 2.079 40 5 FEBBRN O=C(CSc1nncn1-c1ccccn1)Nc1cccc([N+](=O)[O-])c1 ZINC000000933988 219342512 /nfs/dbraw/zinc/34/25/12/219342512.db2.gz FMJIZEMAWGHKDZ-UHFFFAOYSA-N 0 0 356.367 2.301 40 5 FEBBRN CCOC(=O)[C@H]1CC(=O)N(CCNc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000045958817 540235386 /nfs/dbraw/zinc/23/53/86/540235386.db2.gz SGWOZHZSAIULRX-JTQLQIEISA-N 0 0 355.778 2.072 40 5 FEBBRN O=C(C[C@H]1C(=O)OCCN1Cc1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000054672215 221055775 /nfs/dbraw/zinc/05/57/75/221055775.db2.gz NYTLJJDLHZAMDU-KRWDZBQOSA-N 0 0 369.377 2.351 40 5 FEBBRN COc1cccc([C@H](N)c2nc(COc3cccc([N+](=O)[O-])c3)n[nH]2)c1 ZINC000095533584 542982822 /nfs/dbraw/zinc/98/28/22/542982822.db2.gz CASKOYNXRVEZQW-INIZCTEOSA-N 0 0 355.354 2.349 40 5 FEBBRN CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000107673447 543274693 /nfs/dbraw/zinc/27/46/93/543274693.db2.gz LALZTPPCSRKZSO-CQSZACIVSA-N 0 0 361.379 2.418 40 5 FEBBRN CC(C)N1C(=O)[C@H]2[C@H]3C[C@H]([C@@H]4[C@@H]3N=NN4c3ccccc3[N+](=O)[O-])[C@@H]2C1=O ZINC000004580608 539388133 /nfs/dbraw/zinc/38/81/33/539388133.db2.gz ANHVUSZOMDZTPV-RCSJJZFMSA-N 0 0 369.381 2.179 40 5 FEBBRN O=C(COc1ccccc1)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1 ZINC000020611855 539675614 /nfs/dbraw/zinc/67/56/14/539675614.db2.gz DIGDFQFRAOWBII-UHFFFAOYSA-N 0 0 357.366 2.449 40 5 FEBBRN CCOC(=O)CN1C(=O)SC(=CNc2cccc([N+](=O)[O-])c2)C1=O ZINC000036636245 220824356 /nfs/dbraw/zinc/82/43/56/220824356.db2.gz NDIIGKURNARSTO-XFFZJAGNSA-N 0 0 351.340 2.107 40 5 FEBBRN O=C(C[C@@H]1C(=O)OCCN1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000054671004 221055803 /nfs/dbraw/zinc/05/58/03/221055803.db2.gz VTSOYWNZTBQIEN-QGZVFWFLSA-N 0 0 369.377 2.351 40 5 FEBBRN CCCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnc(C)n1N ZINC000070462432 221333056 /nfs/dbraw/zinc/33/30/56/221333056.db2.gz RDOIGOMCGGHJBB-UHFFFAOYSA-N 0 0 351.388 2.317 40 5 FEBBRN O=C([O-])[C@H](Cc1cccc([N+](=O)[O-])c1)[NH+]1CCN(c2ccccc2)CC1 ZINC000225149737 132284320 /nfs/dbraw/zinc/28/43/20/132284320.db2.gz UTCLFUKECQUBOB-SFHVURJKSA-N 0 0 355.394 2.413 40 5 FEBBRN CSC1=NN2[C@H](c3ccc([N+](=O)[O-])o3)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229044 571267740 /nfs/dbraw/zinc/26/77/40/571267740.db2.gz AEOUIQBLCSYITG-QWHCGFSZSA-N 0 0 359.367 2.419 40 5 FEBBRN O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)c1cccs1 ZINC000007881663 539469991 /nfs/dbraw/zinc/46/99/91/539469991.db2.gz NUYNDFNYKMGSDZ-LLVKDONJSA-N 0 0 374.374 2.435 40 5 FEBBRN COC(=O)C1CCN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000010541853 539518594 /nfs/dbraw/zinc/51/85/94/539518594.db2.gz KBSSGNFITHLTEO-UHFFFAOYSA-N 0 0 352.412 2.240 40 5 FEBBRN CCOC(=O)[C@@H]1CC(=O)N(CCNc2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000045958731 540235487 /nfs/dbraw/zinc/23/54/87/540235487.db2.gz CMJUVUMUIPGIHP-SNVBAGLBSA-N 0 0 355.778 2.072 40 5 FEBBRN COc1cc(/C=C2/NC(=S)NC2=O)c([N+](=O)[O-])cc1OCCC(C)C ZINC000005481737 204210360 /nfs/dbraw/zinc/21/03/60/204210360.db2.gz MIVPZZDZVMGADO-IZZDOVSWSA-N 0 0 365.411 2.374 40 5 FEBBRN COc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(OC)c1 ZINC000056122327 205228380 /nfs/dbraw/zinc/22/83/80/205228380.db2.gz RAXDFCNUOHLYLB-UHFFFAOYSA-N 0 0 366.395 2.399 40 5 FEBBRN CC1(C)[C@H]([N+](=O)[O-])[C@@H](c2cccnc2)N[C@@H](c2cccnc2)[C@H]1[N+](=O)[O-] ZINC000245232495 520682306 /nfs/dbraw/zinc/68/23/06/520682306.db2.gz WIDNSRAMENAQDC-QKPAOTATSA-N 0 0 357.370 2.179 40 5 FEBBRN O=[N+]([O-])c1ccc(CNc2cc(-c3ccccn3)nc(NC3CC3)n2)cc1 ZINC000329013977 553864372 /nfs/dbraw/zinc/86/43/72/553864372.db2.gz MTBQDCKFQCBYJE-UHFFFAOYSA-N 0 0 362.393 2.477 40 5 FEBBRN CC(C)COC(=O)NCCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408996978 570709452 /nfs/dbraw/zinc/70/94/52/570709452.db2.gz CHMSBVYDXFKUIG-UHFFFAOYSA-N 0 0 352.343 2.093 40 5 FEBBRN O=C(OCc1cccc([N+](=O)[O-])c1)c1cccc(N2C(=O)C=CC2=O)c1 ZINC000409219692 570741793 /nfs/dbraw/zinc/74/17/93/570741793.db2.gz PAZMGUVIYYYKHB-UHFFFAOYSA-N 0 0 352.302 2.381 40 5 FEBBRN COc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000003394624 539365410 /nfs/dbraw/zinc/36/54/10/539365410.db2.gz YTULWZWRTHJWSZ-UHFFFAOYSA-N 0 0 360.322 2.408 40 5 FEBBRN CC(=O)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000006022468 539421166 /nfs/dbraw/zinc/42/11/66/539421166.db2.gz BKXHFYMIEYSSLD-GOSISDBHSA-N 0 0 356.334 2.198 40 5 FEBBRN Cc1nnc(NC(=O)CCC(=O)OCc2ccccc2[N+](=O)[O-])s1 ZINC000008474174 539487033 /nfs/dbraw/zinc/48/70/33/539487033.db2.gz YKSJWBFZHRIANI-UHFFFAOYSA-N 0 0 350.356 2.217 40 5 FEBBRN Cc1c(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000016250185 539628997 /nfs/dbraw/zinc/62/89/97/539628997.db2.gz BSMHUPFGZXIVPW-UHFFFAOYSA-N 0 0 363.395 2.162 40 5 FEBBRN CCCCOC(=O)c1ccc(Sc2nnc(C)n2N)c([N+](=O)[O-])c1 ZINC000070462339 541734497 /nfs/dbraw/zinc/73/44/97/541734497.db2.gz FEHBVQYVTZVUSX-UHFFFAOYSA-N 0 0 351.388 2.317 40 5 FEBBRN O=[N+]([O-])c1cccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)c1 ZINC000041151978 205089005 /nfs/dbraw/zinc/08/90/05/205089005.db2.gz HBVMLMOSMJYUSL-UHFFFAOYSA-N 0 0 360.351 2.123 40 5 FEBBRN COC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000113873835 206093025 /nfs/dbraw/zinc/09/30/25/206093025.db2.gz CQQSUXLPXVEXQI-UHFFFAOYSA-N 0 0 364.379 2.272 40 5 FEBBRN O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2nnc(-c3ccccc3)n12 ZINC000013547816 206304691 /nfs/dbraw/zinc/30/46/91/206304691.db2.gz FLQLFPONYNJGAF-GXDHUFHOSA-N 0 0 350.359 2.274 40 5 FEBBRN O=C(C[C@@H]1C(=O)OCCN1Cc1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000054672216 206335160 /nfs/dbraw/zinc/33/51/60/206335160.db2.gz NYTLJJDLHZAMDU-QGZVFWFLSA-N 0 0 369.377 2.351 40 5 FEBBRN COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010543602 263366282 /nfs/dbraw/zinc/36/62/82/263366282.db2.gz MVUYYKDMSFUJLT-LBPRGKRZSA-N 0 0 366.395 2.349 40 5 FEBBRN Cc1cc2c(cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1)oc(=O)n2C ZINC000223338024 548719846 /nfs/dbraw/zinc/71/98/46/548719846.db2.gz POMFNHQLQUKBPM-UHFFFAOYSA-N 0 0 363.351 2.149 40 5 FEBBRN O=[N+]([O-])c1ccccc1CNc1cc(C(F)(F)F)nc(NC2CC2)n1 ZINC000328958430 553853031 /nfs/dbraw/zinc/85/30/31/553853031.db2.gz AOAVIRWFSRXRLI-UHFFFAOYSA-N 0 0 353.304 2.434 40 5 FEBBRN CCNc1nc(Nc2ccc(OC)cc2[N+](=O)[O-])cc(C(F)(F)F)n1 ZINC000328968539 553855379 /nfs/dbraw/zinc/85/53/79/553855379.db2.gz DAMWOZPEAJQELC-UHFFFAOYSA-N 0 0 357.292 2.431 40 5 FEBBRN Cc1c(Nc2cc(C(F)(F)F)nc(NCCCO)n2)cccc1[N+](=O)[O-] ZINC000329010178 553864086 /nfs/dbraw/zinc/86/40/86/553864086.db2.gz LZUWPRFJIVFLQR-UHFFFAOYSA-N 0 0 371.319 2.094 40 5 FEBBRN Cc1c(NC(=O)[C@@H](C)NS(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000408551299 558686741 /nfs/dbraw/zinc/68/67/41/558686741.db2.gz HGWNYHSCFGGFNB-GFCCVEGCSA-N 0 0 363.395 2.209 40 5 FEBBRN CSC1=NN2[C@@H](c3ccc([N+](=O)[O-])o3)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229045 570782804 /nfs/dbraw/zinc/78/28/04/570782804.db2.gz AEOUIQBLCSYITG-STQMWFEESA-N 0 0 359.367 2.419 40 5 FEBBRN C=Cn1nnc(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)n1 ZINC000010119657 539513192 /nfs/dbraw/zinc/51/31/92/539513192.db2.gz QPPQZFXUZMGXNK-UHFFFAOYSA-N 0 0 356.298 2.203 40 5 FEBBRN Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)NC2=NCCS2)o1 ZINC000002760865 203806204 /nfs/dbraw/zinc/80/62/04/203806204.db2.gz RRUYQGFNFZLBKI-UHFFFAOYSA-N 0 0 369.790 2.227 40 5 FEBBRN CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000007721468 204304085 /nfs/dbraw/zinc/30/40/85/204304085.db2.gz BKUWCVVUTYKYQM-UHFFFAOYSA-N 0 0 374.378 2.466 40 5 FEBBRN COC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000113874196 206093291 /nfs/dbraw/zinc/09/32/91/206093291.db2.gz MPZVLUXEHAJJGY-UHFFFAOYSA-N 0 0 368.342 2.102 40 5 FEBBRN COC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccccc2)C(=O)NC[C@@H]1c1ccccc1 ZINC000005511214 206240463 /nfs/dbraw/zinc/24/04/63/206240463.db2.gz RTUBCENKXXCWIZ-FUHIMQAGSA-N 0 0 368.389 2.120 40 5 FEBBRN CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000019169325 206324469 /nfs/dbraw/zinc/32/44/69/206324469.db2.gz HPDJHBCGEBUPFZ-UHFFFAOYSA-N 0 0 363.395 2.074 40 5 FEBBRN O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000005571933 132304604 /nfs/dbraw/zinc/30/46/04/132304604.db2.gz IAPWWIWNZFZIRU-UHFFFAOYSA-N 0 0 370.365 2.394 40 5 FEBBRN Cc1c(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000408551308 558686620 /nfs/dbraw/zinc/68/66/20/558686620.db2.gz HGWNYHSCFGGFNB-LBPRGKRZSA-N 0 0 363.395 2.209 40 5 FEBBRN COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1 ZINC000214034790 571283485 /nfs/dbraw/zinc/28/34/85/571283485.db2.gz WHRAPBJTQVEWJJ-UCLAIMLFSA-N 0 0 353.378 2.217 40 5 FEBBRN O=[N+]([O-])c1cccc(S(=O)(=O)NCc2nc(-c3cccs3)no2)c1 ZINC000024577060 539735113 /nfs/dbraw/zinc/73/51/13/539735113.db2.gz KTQRGQHQDBBKCJ-UHFFFAOYSA-N 0 0 366.380 2.185 40 5 FEBBRN NC1=NC(=O)[C@](Cc2c(F)cccc2Cl)(c2cccc([N+](=O)[O-])c2)N1 ZINC000071974746 541778141 /nfs/dbraw/zinc/77/81/41/541778141.db2.gz PGVIOVFCNBIVHV-INIZCTEOSA-N 0 0 362.748 2.270 40 5 FEBBRN CCOC(=O)C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000004379900 204136892 /nfs/dbraw/zinc/13/68/92/204136892.db2.gz MXHNDIYUPDFVRU-JKSUJKDBSA-N 0 0 368.345 2.431 40 5 FEBBRN COC(=O)c1sc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)nc1C ZINC000005533861 204213723 /nfs/dbraw/zinc/21/37/23/204213723.db2.gz MDNVCQMWCJSZPL-UHFFFAOYSA-N 0 0 351.340 2.407 40 5 FEBBRN Nn1ccc2nc3ccn(Cc4ccccc4Cl)c(=O)c3cc2c1=O ZINC000040398630 205069378 /nfs/dbraw/zinc/06/93/78/205069378.db2.gz CLRLHHRGKBFXNV-UHFFFAOYSA-N 0 0 352.781 2.127 40 5 FEBBRN CCn1c(C)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000105632023 206008640 /nfs/dbraw/zinc/00/86/40/206008640.db2.gz BHXVTNYWLGKRPX-UHFFFAOYSA-N 0 0 351.388 2.254 40 5 FEBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000003178049 206159451 /nfs/dbraw/zinc/15/94/51/206159451.db2.gz NKTCUCVKMJMKSZ-NSHDSACASA-N 0 0 370.321 2.495 40 5 FEBBRN O=C(C[C@H]1C(=O)OCCN1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000054671001 206336264 /nfs/dbraw/zinc/33/62/64/206336264.db2.gz VTSOYWNZTBQIEN-KRWDZBQOSA-N 0 0 369.377 2.351 40 5 FEBBRN O=[N+]([O-])c1ccc(-c2nnnn2-c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000103745354 543116637 /nfs/dbraw/zinc/11/66/37/543116637.db2.gz YJDXVNIPWDZLPR-UHFFFAOYSA-N 0 0 357.242 2.054 40 5 FEBBRN O=C1C[C@@H](c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)N2NC=NC2=N1 ZINC000409376413 263554020 /nfs/dbraw/zinc/55/40/20/263554020.db2.gz AQCVMLDVZHPEMV-INIZCTEOSA-N 0 0 365.349 2.350 40 5 FEBBRN CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000222588542 548709998 /nfs/dbraw/zinc/70/99/98/548709998.db2.gz JNYPRQKJNNQRLW-ZDUSSCGKSA-N 0 0 373.384 2.440 40 5 FEBBRN O=[N+]([O-])c1ccccc1CNc1cc(-c2ccccn2)nc(NC2CC2)n1 ZINC000329022615 553866494 /nfs/dbraw/zinc/86/64/94/553866494.db2.gz ONQBBYKNBZDUHY-UHFFFAOYSA-N 0 0 362.393 2.477 40 5 FEBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)NC2CCCCC2)CC1=O ZINC000408642415 558688638 /nfs/dbraw/zinc/68/86/38/558688638.db2.gz ORAAJFNSFKIGHX-LBPRGKRZSA-N 0 0 361.398 2.405 40 5 FEBBRN CC(C)C(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)C(C)C ZINC000409029308 570714392 /nfs/dbraw/zinc/71/43/92/570714392.db2.gz YUCBUMYUOXHPFK-UHFFFAOYSA-N 0 0 371.459 2.158 40 5 FEBBRN CCn1c2cc(NC(=O)c3cccnc3)c([N+](=O)[O-])cc2n(CC)c1=O ZINC000010128108 539513816 /nfs/dbraw/zinc/51/38/16/539513816.db2.gz HQHWQZFMEQMMEL-UHFFFAOYSA-N 0 0 355.354 2.398 40 5 FEBBRN O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)c1 ZINC000020111041 539672631 /nfs/dbraw/zinc/67/26/31/539672631.db2.gz HVTFHMCFAFLRPY-UHFFFAOYSA-N 0 0 358.379 2.259 40 5 FEBBRN O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000020484919 539675215 /nfs/dbraw/zinc/67/52/15/539675215.db2.gz OBYWLKHLDOSPSL-UHFFFAOYSA-N 0 0 350.352 2.308 40 5 FEBBRN COc1ccc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000030868902 539892537 /nfs/dbraw/zinc/89/25/37/539892537.db2.gz WEQIGQTVRNWVDV-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN CC(C)OC(=O)c1cc(Cl)c(Sc2nncn2N)c([N+](=O)[O-])c1 ZINC000070462499 541734478 /nfs/dbraw/zinc/73/44/78/541734478.db2.gz GFRCBUKWIAVJCL-UHFFFAOYSA-N 0 0 357.779 2.270 40 5 FEBBRN CN1CCN(C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000056290820 205230059 /nfs/dbraw/zinc/23/00/59/205230059.db2.gz VOLLWHOEEGONQY-UHFFFAOYSA-N 0 0 368.393 2.235 40 5 FEBBRN O=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000014257553 206308894 /nfs/dbraw/zinc/30/88/94/206308894.db2.gz BSMPDFYTLZKPOA-UHFFFAOYSA-N 0 0 361.339 2.134 40 5 FEBBRN COc1ccc(OC)c(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000223736490 206447405 /nfs/dbraw/zinc/44/74/05/206447405.db2.gz MFKYLIAAIJFCDD-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)NC2CCCCC2)CC1=O ZINC000408642414 558688358 /nfs/dbraw/zinc/68/83/58/558688358.db2.gz ORAAJFNSFKIGHX-GFCCVEGCSA-N 0 0 361.398 2.405 40 5 FEBBRN COc1ccc(S(=O)(=O)N(C)c2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000224863965 571003194 /nfs/dbraw/zinc/00/31/94/571003194.db2.gz FLODDLAKOZLAIY-UHFFFAOYSA-N 0 0 352.368 2.437 40 5 FEBBRN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000009064018 539497360 /nfs/dbraw/zinc/49/73/60/539497360.db2.gz ITGAXQDNFLSMGW-UHFFFAOYSA-N 0 0 359.363 2.493 40 5 FEBBRN CSc1nc2ncc3c(ccn(-c4ccccc4[N+](=O)[O-])c3=O)n2n1 ZINC000030875314 539892976 /nfs/dbraw/zinc/89/29/76/539892976.db2.gz WODZPCWVXUCCQW-UHFFFAOYSA-N 0 0 354.351 2.059 40 5 FEBBRN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N[C@H](C)COc1ccccc1 ZINC000000797424 206133811 /nfs/dbraw/zinc/13/38/11/206133811.db2.gz CUFPIPKESNHJLU-SNVBAGLBSA-N 0 0 352.778 2.337 40 5 FEBBRN COc1ccc([C@@H](N)c2nc(Cc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OC ZINC000095533867 542983258 /nfs/dbraw/zinc/98/32/58/542983258.db2.gz UKGPMRVXAUFEQU-QGZVFWFLSA-N 0 0 369.381 2.369 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1)S(C)(=O)=O ZINC000409262153 263547794 /nfs/dbraw/zinc/54/77/94/263547794.db2.gz FNWSCWCWBUUXQK-UHFFFAOYSA-N 0 0 363.395 2.308 40 5 FEBBRN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cccnc2)N[C@@H](c2cccnc2)[C@@H]1[N+](=O)[O-] ZINC000019882114 520639258 /nfs/dbraw/zinc/63/92/58/520639258.db2.gz WIDNSRAMENAQDC-FZKCQIBNSA-N 0 0 357.370 2.179 40 5 FEBBRN COC(=O)c1cccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000225012735 522219629 /nfs/dbraw/zinc/21/96/29/522219629.db2.gz GFZDSFHUSZIZPN-UHFFFAOYSA-N 0 0 350.352 2.207 40 5 FEBBRN Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000223321246 548719516 /nfs/dbraw/zinc/71/95/16/548719516.db2.gz QEENJRLKZYNEIW-UHFFFAOYSA-N 0 0 363.351 2.447 40 5 FEBBRN COc1ccc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000223736404 548723564 /nfs/dbraw/zinc/72/35/64/548723564.db2.gz QSHRJZJWTPVUKW-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN COc1ccc(OC)c(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000225001324 548730351 /nfs/dbraw/zinc/73/03/51/548730351.db2.gz OSWJIJYYNUPVNN-UHFFFAOYSA-N 0 0 352.368 2.437 40 5 FEBBRN COC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225016621 548730779 /nfs/dbraw/zinc/73/07/79/548730779.db2.gz YKWFMLMGLICLBO-UHFFFAOYSA-N 0 0 364.379 2.272 40 5 FEBBRN CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000225413267 548733942 /nfs/dbraw/zinc/73/39/42/548733942.db2.gz QJWPFGNDNANGTN-ZDUSSCGKSA-N 0 0 373.384 2.440 40 5 FEBBRN CCNc1nc(Nc2ccc(OC)cc2[N+](=O)[O-])cc(-c2ccncc2)n1 ZINC000328984937 553859072 /nfs/dbraw/zinc/85/90/72/553859072.db2.gz HQWUABWIOAIJJU-UHFFFAOYSA-N 0 0 366.381 2.475 40 5 FEBBRN CNc1nc(Nc2ccc(OC)cc2[N+](=O)[O-])cc(-c2ccncc2)n1 ZINC000329002774 553862621 /nfs/dbraw/zinc/86/26/21/553862621.db2.gz KIXGEQPMLKXNLB-UHFFFAOYSA-N 0 0 352.354 2.085 40 5 FEBBRN Cn1c(NC(=O)c2[nH]nc([N+](=O)[O-])c2Br)nc2ccccc21 ZINC000006382788 571135169 /nfs/dbraw/zinc/13/51/69/571135169.db2.gz ZLFISWNZAPYGJD-UHFFFAOYSA-N 0 0 365.147 2.219 40 5 FEBBRN O=C(COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000007881390 539469841 /nfs/dbraw/zinc/46/98/41/539469841.db2.gz MGVSYYDJEOHCTP-AWEZNQCLSA-N 0 0 368.345 2.374 40 5 FEBBRN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1[N+](=O)[O-] ZINC000013153713 539584186 /nfs/dbraw/zinc/58/41/86/539584186.db2.gz YLWSYUIFDBSVLQ-OJXGSEEGSA-N 0 0 356.334 2.222 40 5 FEBBRN CCc1nnc(Sc2ccc(C(=O)OC(C)C)cc2[N+](=O)[O-])n1N ZINC000070462334 541734885 /nfs/dbraw/zinc/73/48/85/541734885.db2.gz DERAGTIJDFFFHA-UHFFFAOYSA-N 0 0 351.388 2.179 40 5 FEBBRN O=C1c2ccccc2C(=O)N1CCc1nnc(-c2cccc([N+](=O)[O-])c2)[nH]1 ZINC000072219820 541795910 /nfs/dbraw/zinc/79/59/10/541795910.db2.gz JFISOMQHWNLKMR-UHFFFAOYSA-N 0 0 363.333 2.219 40 5 FEBBRN O=C(c1nn2c(nc(=O)c3ccccc32)s1)c1ccc([N+](=O)[O-])cc1 ZINC000000958646 203967825 /nfs/dbraw/zinc/96/78/25/203967825.db2.gz LDDAGWYZNXHRIJ-UHFFFAOYSA-N 0 0 352.331 2.443 40 5 FEBBRN Cc1ccc(NC(=O)C[C@H]([NH2+]CCCOC(C)C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000039881012 205047821 /nfs/dbraw/zinc/04/78/21/205047821.db2.gz HDTFXVOTOVCROO-AWEZNQCLSA-N 0 0 367.402 2.090 40 5 FEBBRN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cccnc2)N[C@H](c2cccnc2)[C@H]1[N+](=O)[O-] ZINC000033929635 206518440 /nfs/dbraw/zinc/51/84/40/206518440.db2.gz WIDNSRAMENAQDC-FPCVCCKLSA-N 0 0 357.370 2.179 40 5 FEBBRN Cc1cc(N2CCN(C)CC2)nc(SC(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000005926378 132830814 /nfs/dbraw/zinc/83/08/14/132830814.db2.gz IFOHFAOIEWAHEI-UHFFFAOYSA-N 0 0 373.438 2.378 40 5 FEBBRN O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1ccc2c(c1)OCO2 ZINC000020611792 132897817 /nfs/dbraw/zinc/89/78/17/132897817.db2.gz ARUBKLKSAKSFNB-UHFFFAOYSA-N 0 0 371.349 2.412 40 5 FEBBRN O=C1c2cccc3c2c(cc([N+](=O)[O-])c3N2CCCC2)C(=O)N1CCCO 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/nfs/dbraw/zinc/68/90/01/558689001.db2.gz GJBGRRUJXLRFGW-UHFFFAOYSA-N 0 0 374.378 2.466 40 5 FEBBRN C[C@H](NC(=O)Oc1ccccc1)C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000409002265 570579811 /nfs/dbraw/zinc/57/98/11/570579811.db2.gz MUOBHJCFKLVHCE-LBPRGKRZSA-N 0 0 372.333 2.498 40 5 FEBBRN C[C@H]1C[C@H](C)CN(c2nc(N)c([N+](=O)[O-])c(NC[C@@H]3CCCO3)n2)C1 ZINC000005033394 539400034 /nfs/dbraw/zinc/40/00/34/539400034.db2.gz FFOLEUPIYFJTMB-SRVKXCTJSA-N 0 0 350.423 2.040 40 5 FEBBRN CCCn1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)n1 ZINC000006593852 539430882 /nfs/dbraw/zinc/43/08/82/539430882.db2.gz OPYDOOHUVWPGCC-UHFFFAOYSA-N 0 0 355.152 2.006 40 5 FEBBRN O=[N+]([O-])c1ccc(CNc2cc(-c3ccncc3)nc(NC3CC3)n2)cc1 ZINC000329027172 210130641 /nfs/dbraw/zinc/13/06/41/210130641.db2.gz PRKFNAHCJDHCST-UHFFFAOYSA-N 0 0 362.393 2.477 40 5 FEBBRN COc1ccc(CC(=O)OCC(=O)Nc2cc(OC)ccc2[N+](=O)[O-])cc1 ZINC000007939949 539470987 /nfs/dbraw/zinc/47/09/87/539470987.db2.gz VOWGQMOVJUYHBE-UHFFFAOYSA-N 0 0 374.349 2.336 40 5 FEBBRN O=c1/c(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)sc2nc3ccccc3n12 ZINC000013234053 220061843 /nfs/dbraw/zinc/06/18/43/220061843.db2.gz MPOJKKXRZOMYGV-UUASQNMZSA-N 0 0 367.342 2.094 40 5 FEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2)cc1 ZINC000022516105 211352743 /nfs/dbraw/zinc/35/27/43/211352743.db2.gz JPIYSQMHFCTVEU-UHFFFAOYSA-N 0 0 358.379 2.259 40 5 FEBBRN COC(=O)CN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccccc1 ZINC000020131062 211267326 /nfs/dbraw/zinc/26/73/26/211267326.db2.gz KVDORRASKLONBJ-UHFFFAOYSA-N 0 0 364.379 2.272 40 5 FEBBRN CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cccnc2)N[C@@H](c2cccnc2)[C@H]1[N+](=O)[O-] ZINC000033929633 220753962 /nfs/dbraw/zinc/75/39/62/220753962.db2.gz WIDNSRAMENAQDC-SYMSYNOKSA-N 0 0 357.370 2.179 40 5 FEBBRN COc1cccc([C@H](N)c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)c1 ZINC000095533620 542982501 /nfs/dbraw/zinc/98/25/01/542982501.db2.gz VWHNHNRWGPILQT-HNNXBMFYSA-N 0 0 355.354 2.445 40 5 FEBBRN CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(C2CCCC2)c1=N ZINC000100893863 222256861 /nfs/dbraw/zinc/25/68/61/222256861.db2.gz LPMAUEWKLSVTIY-UHFFFAOYSA-N 0 0 352.394 2.420 40 5 FEBBRN COc1cccc(N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000057450661 537123260 /nfs/dbraw/zinc/12/32/60/537123260.db2.gz VJKYCDRURHFRGS-UHFFFAOYSA-N 0 0 370.409 2.364 40 5 FEBBRN CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225007525 548730298 /nfs/dbraw/zinc/73/02/98/548730298.db2.gz XABRLLULOHCKMD-UHFFFAOYSA-N 0 0 350.352 2.191 40 5 FEBBRN CNC(=O)c1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1C ZINC000408591655 558687676 /nfs/dbraw/zinc/68/76/76/558687676.db2.gz IXUYJDZIZMEANT-UHFFFAOYSA-N 0 0 363.395 2.372 40 5 FEBBRN CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003383971 539365366 /nfs/dbraw/zinc/36/53/66/539365366.db2.gz QXWCSANCNCQOBG-UHFFFAOYSA-N 0 0 357.322 2.349 40 5 FEBBRN COC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccccc2)C(=O)NC[C@@H]1c1ccccc1 ZINC000005511134 539412352 /nfs/dbraw/zinc/41/23/52/539412352.db2.gz RTUBCENKXXCWIZ-UWVAXJGDSA-N 0 0 368.389 2.120 40 5 FEBBRN COc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000007376160 539457313 /nfs/dbraw/zinc/45/73/13/539457313.db2.gz PQTDSNRMVVTHRV-UHFFFAOYSA-N 0 0 352.368 2.091 40 5 FEBBRN O=[N+]([O-])c1cc(Nc2cc(-c3ccccc3)nc(NCCO)n2)ccc1F ZINC000328973687 210126524 /nfs/dbraw/zinc/12/65/24/210126524.db2.gz FCLXUVKZHOMXCE-UHFFFAOYSA-N 0 0 369.356 2.183 40 5 FEBBRN CCCOC(=O)c1ccc(Sc2nnc(CC)n2N)c([N+](=O)[O-])c1 ZINC000070462332 210063379 /nfs/dbraw/zinc/06/33/79/210063379.db2.gz IOLFFLYXZTUFHR-UHFFFAOYSA-N 0 0 351.388 2.181 40 5 FEBBRN O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1[N+](=O)[O-] ZINC000014257781 539600895 /nfs/dbraw/zinc/60/08/95/539600895.db2.gz SRGFZBFRFZHOHD-UHFFFAOYSA-N 0 0 359.363 2.493 40 5 FEBBRN COc1ccc(OC)c(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000063765032 212033525 /nfs/dbraw/zinc/03/35/25/212033525.db2.gz QHVDRBQZLXJXDD-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1-n1ccnc1 ZINC000022513285 211351786 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40 5 FEBBRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN([C@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000004142938 539377742 /nfs/dbraw/zinc/37/77/42/539377742.db2.gz KKQQBDPXSSQXFS-LZWOXQAQSA-N 0 0 365.455 2.090 40 5 FEBBRN O=C(Nc1nn(CCO)c2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000004293859 539381720 /nfs/dbraw/zinc/38/17/20/539381720.db2.gz JZMPFSQMNPWWMS-UHFFFAOYSA-N 0 0 371.309 2.097 40 5 FEBBRN O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000007881389 539469731 /nfs/dbraw/zinc/46/97/31/539469731.db2.gz MGVSYYDJEOHCTP-CQSZACIVSA-N 0 0 368.345 2.374 40 5 FEBBRN Cn1c2nnc(COc3ccc([N+](=O)[O-])cc3)n2c2ccccc2c1=O ZINC000012561813 539565592 /nfs/dbraw/zinc/56/55/92/539565592.db2.gz BNAPOWXJNJKVIN-UHFFFAOYSA-N 0 0 351.322 2.068 40 5 FEBBRN C[C@H](NC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(S(C)(=O)=O)cc1 ZINC000016108704 211155692 /nfs/dbraw/zinc/15/56/92/211155692.db2.gz JTWOPCNBMMVSHF-LBPRGKRZSA-N 0 0 362.407 2.418 40 5 FEBBRN COc1cc(CNC(=O)Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC 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ZINC000005893181 539418602 /nfs/dbraw/zinc/41/86/02/539418602.db2.gz KGKXCTWPJUDHHS-UHFFFAOYSA-N 0 0 361.379 2.303 40 5 FEBBRN Cc1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000006455970 539428181 /nfs/dbraw/zinc/42/81/81/539428181.db2.gz OBPHLOHMLCWXNT-UHFFFAOYSA-N 0 0 363.395 2.308 40 5 FEBBRN CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccnc2)n1 ZINC000329063305 210135923 /nfs/dbraw/zinc/13/59/23/210135923.db2.gz XCCWIMLKSWYQFN-UHFFFAOYSA-N 0 0 350.382 2.335 40 5 FEBBRN CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccccn2)n1 ZINC000329042576 210133573 /nfs/dbraw/zinc/13/35/73/210133573.db2.gz SOFINIOMZGVTCP-UHFFFAOYSA-N 0 0 350.382 2.335 40 5 FEBBRN CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccncc2)n1 ZINC000329056111 210133464 /nfs/dbraw/zinc/13/34/64/210133464.db2.gz VQXIRYZPPCVATF-UHFFFAOYSA-N 0 0 350.382 2.335 40 5 FEBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)NCc2ccccc2)CC1=O ZINC000007928432 539471522 /nfs/dbraw/zinc/47/15/22/539471522.db2.gz RKRXBDFBKBSBPB-AWEZNQCLSA-N 0 0 369.377 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COc1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-] ZINC000022259386 220381721 /nfs/dbraw/zinc/38/17/21/220381721.db2.gz VYWMKIGMWZONQV-UHFFFAOYSA-N 0 0 360.322 2.392 40 5 FEBBRN COc1ccc([C@H](N)c2nc(Cc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OC ZINC000095533866 542983151 /nfs/dbraw/zinc/98/31/51/542983151.db2.gz UKGPMRVXAUFEQU-KRWDZBQOSA-N 0 0 369.381 2.369 40 5 FEBBRN CCS(=O)(=O)[C@](Cl)(Br)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000096519862 222123032 /nfs/dbraw/zinc/12/30/32/222123032.db2.gz CIYHUBAZRVCWBC-UWVGGRQHSA-N 0 0 372.624 2.350 40 5 FEBBRN Cc1cccc(OCCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000151364665 222548416 /nfs/dbraw/zinc/54/84/16/222548416.db2.gz OSOGCCHTIAANDJ-UHFFFAOYSA-N 0 0 350.396 2.402 40 5 FEBBRN O=C(OCc1ccccc1[N+](=O)[O-])c1cccc(N2C(=O)C=CC2=O)c1 ZINC000409218211 263542822 /nfs/dbraw/zinc/54/28/22/263542822.db2.gz DMFJSKOXYNOGPS-UHFFFAOYSA-N 0 0 352.302 2.381 40 5 FEBBRN COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225016800 548730688 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371.349 2.412 40 5 FEBBRN O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000013996552 539592994 /nfs/dbraw/zinc/59/29/94/539592994.db2.gz PAJGREGJMITFRZ-UHFFFAOYSA-N 0 0 355.350 2.320 40 5 FEBBRN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 ZINC000054991907 221056287 /nfs/dbraw/zinc/05/62/87/221056287.db2.gz MBMSLTNYGHNDTP-JJRVBVJISA-N 0 0 365.455 2.090 40 5 FEBBRN COc1cc(OCC(=O)NCCN(C)c2ccccc2)ccc1[N+](=O)[O-] ZINC000070788893 221334840 /nfs/dbraw/zinc/33/48/40/221334840.db2.gz UBVFRCAWNTZOBC-UHFFFAOYSA-N 0 0 359.382 2.235 40 5 FEBBRN C[C@@H]1CN(c2nc(N3C[C@@H](C)C[C@H](C)C3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1 ZINC000102751771 132235989 /nfs/dbraw/zinc/23/59/89/132235989.db2.gz HCQZAMQVZJLDJY-WUHRBBMRSA-N 0 0 364.450 2.063 40 5 FEBBRN Cc1nn(Cc2ccc(C(=O)N[C@H](C)[C@H]3CCCO3)o2)c(C)c1[N+](=O)[O-] ZINC000002780396 539352485 /nfs/dbraw/zinc/35/24/85/539352485.db2.gz URJPTNANTIIGQC-QMTHXVAHSA-N 0 0 362.386 2.347 40 5 FEBBRN CC(Cc1ccccc1)C(=O)C(=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000005762752 539415801 /nfs/dbraw/zinc/41/58/01/539415801.db2.gz HMGLJYCUKZSRKZ-KAMXEHQASA-N 0 0 365.345 2.478 40 5 FEBBRN O=C(CCC(=O)OCC(=O)Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000008416401 539485856 /nfs/dbraw/zinc/48/58/56/539485856.db2.gz JQPGNVFSJXVDJS-UHFFFAOYSA-N 0 0 371.349 2.495 40 5 FEBBRN COc1ccc([N+](=O)[O-])cc1N(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225008476 222824742 /nfs/dbraw/zinc/82/47/42/222824742.db2.gz GSXVLLHJRSIWFC-UHFFFAOYSA-N 0 0 367.339 2.337 40 5 FEBBRN COc1ccc(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000007218541 219796134 /nfs/dbraw/zinc/79/61/34/219796134.db2.gz YFACJTRPEWEOPG-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN O=[N+]([O-])c1cccc(CNc2cc(-c3ccccn3)nc(NC3CC3)n2)c1 ZINC000328986376 223128294 /nfs/dbraw/zinc/12/82/94/223128294.db2.gz HXZBDRBEMNQAEU-UHFFFAOYSA-N 0 0 362.393 2.477 40 5 FEBBRN Cc1cc(=O)[nH]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000107639282 543274247 /nfs/dbraw/zinc/27/42/47/543274247.db2.gz XEQQHDIRDVNXEA-UHFFFAOYSA-N 0 0 354.775 2.371 40 5 FEBBRN COC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000113872348 222500653 /nfs/dbraw/zinc/50/06/53/222500653.db2.gz MLFADPGTJOBVJS-UHFFFAOYSA-N 0 0 364.379 2.272 40 5 FEBBRN COc1cccc(OC)c1CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000223737593 548723701 /nfs/dbraw/zinc/72/37/01/548723701.db2.gz NDRNCJQJWOYBBO-UHFFFAOYSA-N 0 0 366.395 2.433 40 5 FEBBRN CN(c1ccc(CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(C)(=O)=O ZINC000225977686 548746062 /nfs/dbraw/zinc/74/60/62/548746062.db2.gz UNTQNPFJYUSXPP-UHFFFAOYSA-N 0 0 363.395 2.172 40 5 FEBBRN Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)N[C@H](C)C(C)C)S(C)(=O)=O ZINC000260903774 549730158 /nfs/dbraw/zinc/73/01/58/549730158.db2.gz QFJBALISXWURPW-CHWSQXEVSA-N 0 0 371.459 2.218 40 5 FEBBRN O=Cc1ccc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408674251 558688406 /nfs/dbraw/zinc/68/84/06/558688406.db2.gz YWHOELONKGRFRA-CYBMUJFWSA-N 0 0 354.318 2.366 40 5 FEBBRN C[C@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2ccccn2)n1 ZINC000329072420 571128498 /nfs/dbraw/zinc/12/84/98/571128498.db2.gz ZXWKOUPJPVUPRT-GFCCVEGCSA-N 0 0 366.381 2.983 40 5 FEBBRN COc1cc([C@H](O)C(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)ccc1O ZINC000001630212 539342582 /nfs/dbraw/zinc/34/25/82/539342582.db2.gz SVZARLQVPMDYQQ-INIZCTEOSA-N 0 0 355.306 2.169 40 5 FEBBRN CCCc1nnc(N(Cn2nnc3cc([N+](=O)[O-])ccc32)C(C)=O)s1 ZINC000003115012 539359872 /nfs/dbraw/zinc/35/98/72/539359872.db2.gz QJLNZNRHVKGDTA-UHFFFAOYSA-N 0 0 361.387 2.154 40 5 FEBBRN O=C1CCCN1c1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1 ZINC000003118559 539360010 /nfs/dbraw/zinc/36/00/10/539360010.db2.gz XRISHJPFJKMIEE-UHFFFAOYSA-N 0 0 362.363 2.489 40 5 FEBBRN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc1[N+](=O)[O-] ZINC000001150421 219381320 /nfs/dbraw/zinc/38/13/20/219381320.db2.gz KJIHZFWTKWJZAM-HMEQZMJYSA-N 0 0 368.345 2.222 40 5 FEBBRN COc1ccc(-c2nnn(CC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)cc1 ZINC000001224410 219391543 /nfs/dbraw/zinc/39/15/43/219391543.db2.gz DCNWQHMXDLEKNV-UHFFFAOYSA-N 0 0 368.353 2.204 40 5 FEBBRN CCSc1nc2ncc3c(ccn(-c4ccc([N+](=O)[O-])cc4)c3=O)n2n1 ZINC000038783680 540000951 /nfs/dbraw/zinc/00/09/51/540000951.db2.gz SCXRHZXMIMGACK-UHFFFAOYSA-N 0 0 368.378 2.449 40 5 FEBBRN COc1cccc(OCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1 ZINC000045810510 540229104 /nfs/dbraw/zinc/22/91/04/540229104.db2.gz KLIRTUKWMHEILK-UHFFFAOYSA-N 0 0 366.395 2.269 40 5 FEBBRN O=C1C[C@@H]2OCC=C3C[N@@+]4([O-])CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000253643213 222997547 /nfs/dbraw/zinc/99/75/47/222997547.db2.gz ADTDBAKUQAKBGZ-UUVSSAQWSA-N 0 0 350.418 2.105 40 5 in-vitro FEBBRN O=C(NCc1cccc(CN2CCOCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000047276389 540300857 /nfs/dbraw/zinc/30/08/57/540300857.db2.gz ZMEVIJIRLOIGEV-UHFFFAOYSA-N 0 0 355.394 2.357 40 5 FEBBRN COc1ccc([N+](=O)[O-])cc1/C=c1\sc2nc3ccccc3n2c1=O ZINC000013475561 220069592 /nfs/dbraw/zinc/06/95/92/220069592.db2.gz YHWMTFMDANKQOG-DHDCSXOGSA-N 0 0 353.359 2.374 40 5 FEBBRN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1[N+](=O)[O-] ZINC000017395845 220215995 /nfs/dbraw/zinc/21/59/95/220215995.db2.gz WFQCQDFDHGESNT-UHFFFAOYSA-N 0 0 363.395 2.406 40 5 FEBBRN O=C(c1ccco1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000059239848 221125036 /nfs/dbraw/zinc/12/50/36/221125036.db2.gz ZFURKLCCHLVJRK-UHFFFAOYSA-N 0 0 363.757 2.439 40 5 FEBBRN COc1cc(OCC(=O)NCCOc2ccc(C)cc2)ccc1[N+](=O)[O-] ZINC000066015553 221237816 /nfs/dbraw/zinc/23/78/16/221237816.db2.gz VYYWJJSJWMEMOS-UHFFFAOYSA-N 0 0 360.366 2.486 40 5 FEBBRN C[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C2CC2)n1 ZINC000328987604 534128847 /nfs/dbraw/zinc/12/88/47/534128847.db2.gz IBGXOWRCOLTSBG-SECBINFHSA-N 0 0 363.805 2.296 40 5 FEBBRN O=C(Oc1ccc(/C=C2/NC(=S)NC2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000408725064 518201627 /nfs/dbraw/zinc/20/16/27/518201627.db2.gz NWAIUGQDRWCOGA-NTEUORMPSA-N 0 0 369.358 2.159 40 5 FEBBRN CCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccccn2)n1 ZINC000329026626 527996313 /nfs/dbraw/zinc/99/63/13/527996313.db2.gz PNZFRFXPVUENMS-UHFFFAOYSA-N 0 0 350.382 2.335 40 5 FEBBRN COC(=O)c1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C ZINC000223799397 548724858 /nfs/dbraw/zinc/72/48/58/548724858.db2.gz GEGGOAOUXOHREE-UHFFFAOYSA-N 0 0 350.352 2.491 40 5 FEBBRN CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000225184763 548731495 /nfs/dbraw/zinc/73/14/95/548731495.db2.gz MUALKZAABBXTFZ-CQSZACIVSA-N 0 0 355.394 2.301 40 5 FEBBRN CCOC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1 ZINC000408573210 558687283 /nfs/dbraw/zinc/68/72/83/558687283.db2.gz MWOYEDVFQSVXOT-UHFFFAOYSA-N 0 0 373.365 2.327 40 5 FEBBRN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000408646782 558688513 /nfs/dbraw/zinc/68/85/13/558688513.db2.gz WKSHPVPAMVOYTF-LLVKDONJSA-N 0 0 370.321 2.495 40 5 FEBBRN CCN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O ZINC000409104735 558690364 /nfs/dbraw/zinc/69/03/64/558690364.db2.gz HSMALWKAYHLGJJ-UVTDQMKNSA-N 0 0 363.395 2.488 40 5 FEBBRN Cc1nn(Cc2ccc(C(=O)N[C@@H](C)[C@H]3CCCO3)o2)c(C)c1[N+](=O)[O-] ZINC000002780395 539352935 /nfs/dbraw/zinc/35/29/35/539352935.db2.gz URJPTNANTIIGQC-IINYFYTJSA-N 0 0 362.386 2.347 40 5 FEBBRN CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000007759099 539466081 /nfs/dbraw/zinc/46/60/81/539466081.db2.gz JHSAUUWBFGKRIN-UHFFFAOYSA-N 0 0 374.378 2.466 40 5 FEBBRN CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000007939740 539471409 /nfs/dbraw/zinc/47/14/09/539471409.db2.gz FNRJEUZLJDCYQW-UHFFFAOYSA-N 0 0 357.322 2.349 40 5 FEBBRN COC(=O)CN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1cccs1 ZINC000225137259 222828992 /nfs/dbraw/zinc/82/89/92/222828992.db2.gz XPWYGTJUYZEJHY-UHFFFAOYSA-N 0 0 370.408 2.333 40 5 FEBBRN CCOC(=O)[C@@H]1CC(=O)N(CCCNc2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000057332490 540790721 /nfs/dbraw/zinc/79/07/21/540790721.db2.gz FEPDRULFEIFZFE-LLVKDONJSA-N 0 0 369.805 2.462 40 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COc1ccc(-c2nc3ccccc3c3c(=O)[n-]c(SC)n[n+]23)cc1 ZINC000588227756 570782460 /nfs/dbraw/zinc/78/24/60/570782460.db2.gz NZYMIVIISZUZEP-UHFFFAOYSA-O 0 0 351.411 2.454 40 5 FEBBRN CCn1c2ccc([N+](=O)[O-])c3cccc(c23)c1=C1C(=O)OC(C)(C)OC1=O ZINC000003092846 539359883 /nfs/dbraw/zinc/35/98/83/539359883.db2.gz YODPFSRURBOKOM-UHFFFAOYSA-N 0 0 368.345 2.428 40 5 FEBBRN CCn1c(C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000009050573 539496625 /nfs/dbraw/zinc/49/66/25/539496625.db2.gz HMXQDGXUGGBJHV-UHFFFAOYSA-N 0 0 351.388 2.254 40 5 FEBBRN O=[N+]([O-])c1ccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)cc1 ZINC000019335414 539654986 /nfs/dbraw/zinc/65/49/86/539654986.db2.gz NATBBRNPGBSOBJ-UHFFFAOYSA-N 0 0 371.445 2.409 40 5 FEBBRN O=C([O-])[C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH2+]Cc1ccco1 ZINC000039880704 540003003 /nfs/dbraw/zinc/00/30/03/540003003.db2.gz IPELQVHWGDLTCH-ZDUSSCGKSA-N 0 0 367.745 2.413 40 5 FEBBRN CCOC(=O)c1cc(Cl)c(Sc2nnc(C)n2N)c([N+](=O)[O-])c1 ZINC000070462491 221332368 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