smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000056079381 540700745 /nfs/dbraw/zinc/70/07/45/540700745.db2.gz YTIDAMKXTSGJPH-ONERCXAPSA-N 0 1 372.381 2.417 10 5 FEBEMN CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000106097851 543195610 /nfs/dbraw/zinc/19/56/10/543195610.db2.gz NLRHFIFUIWRKTB-HUUCEWRRSA-N 0 1 351.447 2.269 10 5 FEBEMN CC[C@@H](O)CN1CCN(Cc2cc([N+](=O)[O-])ccc2OC(C)C)CC1 ZINC000118856957 326108698 /nfs/dbraw/zinc/10/86/98/326108698.db2.gz PNNSRTGUFHLYGF-QGZVFWFLSA-N 0 1 351.447 2.271 10 5 FEBEMN CC[C@H](NC(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1)c1cccc([N+](=O)[O-])c1 ZINC000175620568 546322294 /nfs/dbraw/zinc/32/22/94/546322294.db2.gz NUTXRSQSDXYUBU-GJZGRUSLSA-N 0 1 374.401 2.256 10 5 FEBEMN Cc1cc(N2CCC[C@H](N[C@H](C)c3ccc([N+](=O)[O-])cc3)C2=O)n(C)n1 ZINC000178660437 546828141 /nfs/dbraw/zinc/82/81/41/546828141.db2.gz JGSGQXLDVMYHBF-CJNGLKHVSA-N 0 1 357.414 2.483 10 5 FEBEMN CCc1nc([C@H]2CN(c3ccc([N+](=O)[O-])c(OC(F)F)c3)CCO2)n[nH]1 ZINC000271458000 550377154 /nfs/dbraw/zinc/37/71/54/550377154.db2.gz ZUTFPMOXVVYXKT-GFCCVEGCSA-N 0 1 369.328 2.455 10 5 FEBEMN Cc1c(NC(=O)[C@H](C)N2CCC[C@H](Cn3cncn3)C2)cccc1[N+](=O)[O-] ZINC000106173389 543212508 /nfs/dbraw/zinc/21/25/08/543212508.db2.gz NGWBAOFGNRFOON-GJZGRUSLSA-N 0 1 372.429 2.234 10 5 FEBEMN CCCc1[nH]nc(C(=O)N2CCC[C@H](Cc3noc(C)n3)C2)c1[N+](=O)[O-] ZINC000109627509 543329507 /nfs/dbraw/zinc/32/95/07/543329507.db2.gz LMWDVWNGQJJLKI-LLVKDONJSA-N 0 1 362.390 2.057 10 5 FEBEMN CCOCCN1CCN(c2nc3sccn3c2[N+](=O)[O-])C[C@@H]1CC ZINC000110560579 543361127 /nfs/dbraw/zinc/36/11/27/543361127.db2.gz LDGCJESVRUXBLN-LBPRGKRZSA-N 0 1 353.448 2.241 10 5 FEBEMN Cn1nccc1C1CCN(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)CC1 ZINC000124921423 543851462 /nfs/dbraw/zinc/85/14/62/543851462.db2.gz BOVCFUHTZRRVLH-UHFFFAOYSA-N 0 1 354.370 2.224 10 5 FEBEMN CN(c1cccnn1)C1CCN(CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000106083624 325577819 /nfs/dbraw/zinc/57/78/19/325577819.db2.gz HUIULICKWAULKF-UHFFFAOYSA-N 0 1 357.414 2.364 10 5 FEBEMN CCOC(=O)[C@@H](NC(=O)c1n[nH]cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000194764874 548528357 /nfs/dbraw/zinc/52/83/57/548528357.db2.gz CXTLJLHYXAYZDW-NSHDSACASA-N 0 1 352.734 2.006 10 5 FEBEMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000262972536 549866992 /nfs/dbraw/zinc/86/69/92/549866992.db2.gz SBPKKYMIPWCDAR-LLVKDONJSA-N 0 1 369.805 2.259 10 5 FEBEMN O=C([O-])C[N@@H+](CC1CC1)C1CC(Nc2nc3sccn3c2[N+](=O)[O-])C1 ZINC000263557465 549909113 /nfs/dbraw/zinc/90/91/13/549909113.db2.gz PFYPDWNENQIIOH-UHFFFAOYSA-N 0 1 365.415 2.044 10 5 FEBEMN CC[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000173831632 672355041 /nfs/dbraw/zinc/35/50/41/672355041.db2.gz SEPPOFKSDRPTNR-QWHCGFSZSA-N 0 1 373.862 2.496 10 5 FEBEMN C[C@@H](C(=O)[O-])[N@@H+](C)Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000263419140 672932800 /nfs/dbraw/zinc/93/28/00/672932800.db2.gz OERBGZZYCULDLE-ZETCQYMHSA-N 0 1 364.139 2.104 10 5 FEBEMN CN1CCN(c2ccc3[nH]c(-c4ccc(N)c([N+](=O)[O-])c4)nc3c2)CC1 ZINC000034190202 539977072 /nfs/dbraw/zinc/97/70/72/539977072.db2.gz OPDPHVPWVJKBIO-UHFFFAOYSA-N 0 1 352.398 2.472 10 5 FEBEMN C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000113306202 543484007 /nfs/dbraw/zinc/48/40/07/543484007.db2.gz JVJANFYGKBJNGL-CMPLNLGQSA-N 0 1 359.835 2.105 10 5 FEBEMN O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NCC2=Cc3ccccc3OC2)cc1 ZINC000124045413 543798405 /nfs/dbraw/zinc/79/84/05/543798405.db2.gz YCGSKLCQMOKORD-MJGOQNOKSA-N 0 1 356.378 2.055 10 5 FEBEMN CC[C@@H]1CN(c2cc(C)c([N+](=O)[O-])c(C(=O)OC)c2)CC[N@H+]1CCOC ZINC000130588378 544157033 /nfs/dbraw/zinc/15/70/33/544157033.db2.gz PUTUBDWVUAGODB-CQSZACIVSA-N 0 1 365.430 2.237 10 5 FEBEMN CC[C@@H]1CN(c2cc(C)c([N+](=O)[O-])c(C(=O)OC)c2)CCN1CCOC ZINC000130588378 544157034 /nfs/dbraw/zinc/15/70/34/544157034.db2.gz PUTUBDWVUAGODB-CQSZACIVSA-N 0 1 365.430 2.237 10 5 FEBEMN CC[C@H]1CN(C(=O)Nc2ccc([N+](=O)[O-])cc2C)CCN1C[C@@H](C)O ZINC000162577852 327028895 /nfs/dbraw/zinc/02/88/95/327028895.db2.gz LJGFGERNWZNBLB-KGLIPLIRSA-N 0 1 350.419 2.212 10 5 FEBEMN Cc1cc(N2CCC[C@H](N[C@H](C)c3cccc([N+](=O)[O-])c3)C2=O)n(C)n1 ZINC000173455281 327258447 /nfs/dbraw/zinc/25/84/47/327258447.db2.gz SWTJGYHDZGRHDR-CJNGLKHVSA-N 0 1 357.414 2.483 10 5 FEBEMN CC[C@@H](NCC(=O)N1CCC2(CC1)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000181548969 547332215 /nfs/dbraw/zinc/33/22/15/547332215.db2.gz HYINSFHYESDRCE-MRXNPFEDSA-N 0 1 363.414 2.001 10 5 FEBEMN Cc1sc(C(=O)NC2CC([N@H+](CC(=O)[O-])CC3CC3)C2)cc1[N+](=O)[O-] ZINC000262760328 549846799 /nfs/dbraw/zinc/84/67/99/549846799.db2.gz ZNRQMOUFEYSXQG-UHFFFAOYSA-N 0 1 367.427 2.022 10 5 FEBEMN CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000173886480 672355301 /nfs/dbraw/zinc/35/53/01/672355301.db2.gz VKMPIYYRTLNIRG-PWSUYJOCSA-N 0 1 361.851 2.255 10 5 FEBEMN CCN1CCC[C@H]1CN(C)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000175395130 672368196 /nfs/dbraw/zinc/36/81/96/672368196.db2.gz AQOZKMQCBPDHQT-LBPRGKRZSA-N 0 1 361.851 2.353 10 5 FEBEMN O=[N+]([O-])c1ccc(CCN2CCN(C[C@H](O)c3ccccc3)CC2)cc1 ZINC000106096139 543195216 /nfs/dbraw/zinc/19/52/16/543195216.db2.gz UBPUMIFWQLDWTO-FQEVSTJZSA-N 0 1 355.438 2.489 10 5 FEBEMN CC[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])CCC(=O)N3)CCN1CCOC ZINC000110560556 543361245 /nfs/dbraw/zinc/36/12/45/543361245.db2.gz PTMUHUWIWZFKPE-CQSZACIVSA-N 0 1 362.430 2.027 10 5 FEBEMN CC[C@H](NCC(=O)N1CCC2(CC1)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000181548953 327735310 /nfs/dbraw/zinc/73/53/10/327735310.db2.gz HYINSFHYESDRCE-INIZCTEOSA-N 0 1 363.414 2.001 10 5 FEBEMN Cc1c(Cl)cc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cc1[N+](=O)[O-] ZINC000171770660 327160618 /nfs/dbraw/zinc/16/06/18/327160618.db2.gz ZFBMVXVSLSJOOB-LLVKDONJSA-N 0 1 359.835 2.025 10 5 FEBEMN Cc1cc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)cc1C ZINC000173884033 327291584 /nfs/dbraw/zinc/29/15/84/327291584.db2.gz HBERFADJPQEAFA-UONOGXRCSA-N 0 1 355.460 2.219 10 5 FEBEMN CC[C@H](NC(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1)c1cccc([N+](=O)[O-])c1 ZINC000175620604 546321898 /nfs/dbraw/zinc/32/18/98/546321898.db2.gz NUTXRSQSDXYUBU-LSDHHAIUSA-N 0 1 374.401 2.256 10 5 FEBEMN CCO[C@H]1C[C@@H](NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)C12CCOCC2 ZINC000186467603 548139449 /nfs/dbraw/zinc/13/94/49/548139449.db2.gz KAAKBZHQFHKFDR-CABCVRRESA-N 0 1 374.397 2.175 10 5 FEBEMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 ZINC000186667067 548169655 /nfs/dbraw/zinc/16/96/55/548169655.db2.gz HSKYVEOUGLOEKO-RZIFZGNASA-N 0 1 361.398 2.006 10 5 FEBEMN CCOc1ccc(NC(=O)CN2CCN3CCCC[C@H]3C2)c([N+](=O)[O-])c1 ZINC000248325217 549418681 /nfs/dbraw/zinc/41/86/81/549418681.db2.gz BCXJMYJUZWCMPX-AWEZNQCLSA-N 0 1 362.430 2.102 10 5 FEBEMN CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000173831618 672354960 /nfs/dbraw/zinc/35/49/60/672354960.db2.gz SEPPOFKSDRPTNR-CHWSQXEVSA-N 0 1 373.862 2.496 10 5 FEBEMN CCc1[nH]nc(C(=O)N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c1[N+](=O)[O-] ZINC000192843975 328343008 /nfs/dbraw/zinc/34/30/08/328343008.db2.gz PTENFYBYNVPZGW-NOZJJQNGSA-N 0 1 366.324 2.107 10 5 FEBEMN CCCn1cc(CN2CCCN(c3cc(N)ccc3[N+](=O)[O-])CC2)cn1 ZINC000193413536 328374173 /nfs/dbraw/zinc/37/41/73/328374173.db2.gz AWFARAACNCSZDW-UHFFFAOYSA-N 0 1 358.446 2.496 10 5 FEBEMN Cn1cc([C@@H]2CCN(Cc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cn1 ZINC000116313236 326005330 /nfs/dbraw/zinc/00/53/30/326005330.db2.gz CIYGOIURBQXXNI-CYBMUJFWSA-N 0 1 354.370 2.368 10 5 FEBEMN CC[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000184828836 547884501 /nfs/dbraw/zinc/88/45/01/547884501.db2.gz GDBOTWPEFZKWCZ-GDBMZVCRSA-N 0 1 373.413 2.190 10 5 FEBEMN CC[C@@H]1CN(C(=O)Nc2ccc([N+](=O)[O-])cc2C)CCN1C[C@H](C)O ZINC000248995679 549537532 /nfs/dbraw/zinc/53/75/32/549537532.db2.gz LJGFGERNWZNBLB-UONOGXRCSA-N 0 1 350.419 2.212 10 5 FEBEMN Cc1cc(C)c(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@H]2C)cc1[N+](=O)[O-] ZINC000249122933 549555946 /nfs/dbraw/zinc/55/59/46/549555946.db2.gz XBABGVNRILIZPX-ZIAGYGMSSA-N 0 1 355.460 2.219 10 5 FEBEMN Cc1ccc(C)c(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@H]2C)c1[N+](=O)[O-] ZINC000253353452 549682534 /nfs/dbraw/zinc/68/25/34/549682534.db2.gz UYEQJLBCYMJAKS-ZIAGYGMSSA-N 0 1 355.460 2.219 10 5 FEBEMN O=[N+]([O-])c1cc(-n2cnnc2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000226298854 132250477 /nfs/dbraw/zinc/25/04/77/132250477.db2.gz OPLJFTDXJBNNQB-UHFFFAOYSA-N 0 1 364.409 2.498 10 5 FEBEMN CCc1nccn1[C@H]1CCCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C1 ZINC000106215031 543218047 /nfs/dbraw/zinc/21/80/47/543218047.db2.gz DSMMCNYRTDBHFO-HNNXBMFYSA-N 0 1 357.414 2.290 10 5 FEBEMN CN(CC[C@@H]1CCCCN1C)c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1 ZINC000125581470 543889866 /nfs/dbraw/zinc/88/98/66/543889866.db2.gz OQHQVDKCHYYOAF-ZDUSSCGKSA-N 0 1 355.460 2.309 10 5 FEBEMN CCc1nc([C@H]2CN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CCO2)n[nH]1 ZINC000152439214 544654127 /nfs/dbraw/zinc/65/41/27/544654127.db2.gz JZCIEGCEFFLSAW-CYBMUJFWSA-N 0 1 360.374 2.189 10 5 FEBEMN C[N@H+](CC(=O)[O-])[C@@H]1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)CC1 ZINC000191999577 328292880 /nfs/dbraw/zinc/29/28/80/328292880.db2.gz JVZJDWFTDYYVTQ-OAHLLOKOSA-N 0 1 365.430 2.235 10 5 FEBEMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)CC1 ZINC000191999577 328292881 /nfs/dbraw/zinc/29/28/81/328292881.db2.gz JVZJDWFTDYYVTQ-OAHLLOKOSA-N 0 1 365.430 2.235 10 5 FEBEMN CCc1nc([C@@H]2CN(C(=O)Nc3cc([N+](=O)[O-])c(C)cc3C)CCO2)n[nH]1 ZINC000119876291 326207787 /nfs/dbraw/zinc/20/77/87/326207787.db2.gz NSKPNGPJJBYBLB-AWEZNQCLSA-N 0 1 374.401 2.498 10 5 FEBEMN CCc1nc([C@@H]2CN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CCO2)n[nH]1 ZINC000173609789 327270869 /nfs/dbraw/zinc/27/08/69/327270869.db2.gz XJTXBOLCKGBOPB-LBPRGKRZSA-N 0 1 365.777 2.142 10 5 FEBEMN CC(C)[N@H+]1C[C@H]([N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])[C@@H](C)C1 ZINC000173886621 327291454 /nfs/dbraw/zinc/29/14/54/327291454.db2.gz PRPWOFLRZGPKHD-JQWIXIFHSA-N 0 1 361.851 2.255 10 5 FEBEMN CC(C)[N@@H+]1C[C@H]([N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])[C@@H](C)C1 ZINC000173886621 327291455 /nfs/dbraw/zinc/29/14/55/327291455.db2.gz PRPWOFLRZGPKHD-JQWIXIFHSA-N 0 1 361.851 2.255 10 5 FEBEMN C[C@H](O)CN1CCN(Cc2cc([N+](=O)[O-])ccc2OC(F)F)C[C@H]1C ZINC000245782711 548993379 /nfs/dbraw/zinc/99/33/79/548993379.db2.gz UOLHXVOYMAHELU-NEPJUHHUSA-N 0 1 359.373 2.083 10 5 FEBEMN CCOCCN1CCN(CCOc2ccc(OC)cc2[N+](=O)[O-])C[C@H]1C ZINC000247690019 549372576 /nfs/dbraw/zinc/37/25/76/549372576.db2.gz VTBCLTSKYLOUTD-OAHLLOKOSA-N 0 1 367.446 2.025 10 5 FEBEMN CCN1CCC[C@@H]1CN(C)S(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1 ZINC000154315242 672214363 /nfs/dbraw/zinc/21/43/63/672214363.db2.gz MLCVBJATFWZHJW-GFCCVEGCSA-N 0 1 359.423 2.147 10 5 FEBEMN C[C@@H](CN(C)Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000186034445 672539494 /nfs/dbraw/zinc/53/94/94/672539494.db2.gz KMWLKPRVVOUNFW-AWEZNQCLSA-N 0 1 363.439 2.394 10 5 FEBEMN Cc1ccc(NC(=O)C(=O)N[C@H](CN(C)C)c2ccccc2)cc1[N+](=O)[O-] ZINC000049379141 540389085 /nfs/dbraw/zinc/38/90/85/540389085.db2.gz RIVGBWONGWLSED-MRXNPFEDSA-N 0 1 370.409 2.261 10 5 FEBEMN CN(C)N=c1nc[nH]c(Nc2ccc(Br)cn2)c1[N+](=O)[O-] ZINC000040628691 205073938 /nfs/dbraw/zinc/07/39/38/205073938.db2.gz JONDSCIZJZAXSE-UHFFFAOYSA-N 0 1 354.168 2.174 10 5 FEBEMN C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000247476472 549339786 /nfs/dbraw/zinc/33/97/86/549339786.db2.gz SEXCWVXSOABXED-JQWIXIFHSA-N 0 1 359.835 2.105 10 5 FEBEMN CCc1nc([C@H]2CN(C(=O)N[C@@H](C)c3cccc([N+](=O)[O-])c3)CCO2)n[nH]1 ZINC000137113662 544385111 /nfs/dbraw/zinc/38/51/11/544385111.db2.gz ISOSUNCUEFIMIO-SMDDNHRTSA-N 0 1 374.401 2.119 10 5 FEBEMN COCCN1CCN(Cc2cc([N+](=O)[O-])ccc2OC(F)F)C[C@H]1C ZINC000120857101 326293753 /nfs/dbraw/zinc/29/37/53/326293753.db2.gz RLUCGDIBTFQYOD-GFCCVEGCSA-N 0 1 359.373 2.349 10 5 FEBEMN CC(C)N1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])[C@@H](C)C1 ZINC000173882797 327291274 /nfs/dbraw/zinc/29/12/74/327291274.db2.gz WMHWBQOZUCOQFK-JQWIXIFHSA-N 0 1 361.851 2.255 10 5 FEBEMN CCOCCN1CCN(Cc2cc(OC)c(F)cc2[N+](=O)[O-])C[C@@H]1C ZINC000184202141 547785720 /nfs/dbraw/zinc/78/57/20/547785720.db2.gz JBDAXOXMNUNXQD-ZDUSSCGKSA-N 0 1 355.410 2.285 10 5 FEBEMN COc1ccc([N+](=O)[O-])cc1CNC(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000106909439 543254862 /nfs/dbraw/zinc/25/48/62/543254862.db2.gz LPMQVTRGWOBTHM-QGZVFWFLSA-N 0 1 357.410 2.393 10 5 FEBEMN Cc1cnn([C@H]2CCCN(C(=O)c3[nH]nc4ccc([N+](=O)[O-])cc43)C2)c1 ZINC000107255617 543264520 /nfs/dbraw/zinc/26/45/20/543264520.db2.gz BXAFNOLQHXLYOA-ZDUSSCGKSA-N 0 1 354.370 2.453 10 5 FEBEMN CCOCCN1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2C)C[C@H]1CC ZINC000123632449 543773316 /nfs/dbraw/zinc/77/33/16/543773316.db2.gz IALCMZLWADVKII-QGZVFWFLSA-N 0 1 363.458 2.405 10 5 FEBEMN CC(=O)N[C@@H]1CCCN(Cc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)C1 ZINC000153823882 544828837 /nfs/dbraw/zinc/82/88/37/544828837.db2.gz SZEULDYEXIUISF-MRXNPFEDSA-N 0 1 357.414 2.096 10 5 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QUNJNGOSDWJCNZ-CYBMUJFWSA-N 0 1 360.374 2.189 10 5 FEBEMN Cc1ccc(C)c(S(=O)(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)c1[N+](=O)[O-] ZINC000190026496 328183267 /nfs/dbraw/zinc/18/32/67/328183267.db2.gz UYEQJLBCYMJAKS-KBPBESRZSA-N 0 1 355.460 2.219 10 5 FEBEMN CC[C@H]1CN(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CCN1CCOC ZINC000117433791 326060772 /nfs/dbraw/zinc/06/07/72/326060772.db2.gz WHBPUCVGVRIOCF-AWEZNQCLSA-N 0 1 350.419 2.478 10 5 FEBEMN CC[C@H]1CN(C(=O)N[C@H](C)c2cccc([N+](=O)[O-])c2)CCN1CCOC ZINC000246967927 549254425 /nfs/dbraw/zinc/25/44/25/549254425.db2.gz DTDSVSDUQRXDML-ZBFHGGJFSA-N 0 1 364.446 2.408 10 5 FEBEMN CCc1nc([C@@H]2CN(c3ccc([N+](=O)[O-])c4cccnc43)CCO2)n[nH]1 ZINC000271375005 550370178 /nfs/dbraw/zinc/37/01/78/550370178.db2.gz QFLQZZMFHMMGSL-AWEZNQCLSA-N 0 1 354.370 2.401 10 5 FEBEMN C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000113305486 543484022 /nfs/dbraw/zinc/48/40/22/543484022.db2.gz RMRVYINKSRHQRV-GHMZBOCLSA-N 0 1 359.835 2.105 10 5 FEBEMN Cc1ccc(C)c(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)c1[N+](=O)[O-] ZINC000190026479 328183263 /nfs/dbraw/zinc/18/32/63/328183263.db2.gz UYEQJLBCYMJAKS-UONOGXRCSA-N 0 1 355.460 2.219 10 5 FEBEMN C[N@H+](Cc1cccnc1)C[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2[O-])C1 ZINC000190583481 328217691 /nfs/dbraw/zinc/21/76/91/328217691.db2.gz UXKCWQLXQHGJKN-OAHLLOKOSA-N 0 1 370.409 2.290 10 5 FEBEMN C[N@H+](Cc1cccnc1)C[C@@H]1CCN(C(=O)c2cccc([N+](=O)[O-])c2[O-])C1 ZINC000190645642 328221847 /nfs/dbraw/zinc/22/18/47/328221847.db2.gz KUIOOBMZENKQPL-HNNXBMFYSA-N 0 1 370.409 2.290 10 5 FEBEMN Cc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1 ZINC000119867085 326206961 /nfs/dbraw/zinc/20/69/61/326206961.db2.gz HVAWZRLUIDUQMW-IBGZPJMESA-N 0 1 369.421 2.052 10 5 FEBEMN CC[C@H]1CN(C(=O)Nc2ccc([N+](=O)[O-])cc2C)CCN1CCOC ZINC000162516361 327027669 /nfs/dbraw/zinc/02/76/69/327027669.db2.gz JNCMTSBKPSNGRZ-AWEZNQCLSA-N 0 1 350.419 2.478 10 5 FEBEMN Cc1nc([C@H]2CN(C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)CCO2)n[nH]1 ZINC000173600913 327269941 /nfs/dbraw/zinc/26/99/41/327269941.db2.gz GXQBVOILFKUVEB-GFCCVEGCSA-N 0 1 373.394 2.450 10 5 FEBEMN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000178635711 546824601 /nfs/dbraw/zinc/82/46/01/546824601.db2.gz AGSVNRJJUFXDNK-DGCLKSJQSA-N 0 1 352.822 2.355 10 5 FEBEMN Cc1nc([C@H]2CN(Cc3cc([N+](=O)[O-])ccc3OC(F)F)CCO2)n[nH]1 ZINC000180119157 547054029 /nfs/dbraw/zinc/05/40/29/547054029.db2.gz YIBHFKFNEHFRDW-CYBMUJFWSA-N 0 1 369.328 2.196 10 5 FEBEMN CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC([N@@H+](C)CC(=O)[O-])CC1 ZINC000186680435 548172444 /nfs/dbraw/zinc/17/24/44/548172444.db2.gz LQILRJPYZCRNCF-UHFFFAOYSA-N 0 1 365.430 2.363 10 5 FEBEMN CCn1cc(C2CCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cn1 ZINC000195499453 548650921 /nfs/dbraw/zinc/65/09/21/548650921.db2.gz VIZYILBXWIUGSN-UHFFFAOYSA-N 0 1 357.414 2.290 10 5 FEBEMN Cc1cc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@H]2C)cc1C ZINC000246096294 549050768 /nfs/dbraw/zinc/05/07/68/549050768.db2.gz HBERFADJPQEAFA-ZIAGYGMSSA-N 0 1 355.460 2.219 10 5 FEBEMN CC[C@@H]1CN(C(=O)N[C@H](C)c2cccc([N+](=O)[O-])c2)CCN1CCOC ZINC000246967888 549254705 /nfs/dbraw/zinc/25/47/05/549254705.db2.gz DTDSVSDUQRXDML-GDBMZVCRSA-N 0 1 364.446 2.408 10 5 FEBEMN COCCN1CCN(Cn2c3cc([N+](=O)[O-])ccc3oc2=S)C[C@@H]1C ZINC000117322804 670914729 /nfs/dbraw/zinc/91/47/29/670914729.db2.gz RWIRPRQVPSPODZ-LBPRGKRZSA-N 0 1 366.443 2.482 10 5 FEBEMN O=C(NC[C@H](O)CN1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1 ZINC000046062930 540240795 /nfs/dbraw/zinc/24/07/95/540240795.db2.gz INBACOYWFPSHPI-SFHVURJKSA-N 0 1 370.409 2.136 10 5 FEBEMN Cc1c(NC(=O)C(=O)N[C@@H](CN(C)C)c2ccccc2)cccc1[N+](=O)[O-] ZINC000049380062 540389105 /nfs/dbraw/zinc/38/91/05/540389105.db2.gz OQBZVADFRBGYMS-INIZCTEOSA-N 0 1 370.409 2.261 10 5 FEBEMN O=[N+]([O-])c1ccc(CCN2CCN(C[C@@H](O)c3ccccc3)CC2)cc1 ZINC000106096136 543195450 /nfs/dbraw/zinc/19/54/50/543195450.db2.gz UBPUMIFWQLDWTO-HXUWFJFHSA-N 0 1 355.438 2.489 10 5 FEBEMN C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000113305487 543483897 /nfs/dbraw/zinc/48/38/97/543483897.db2.gz RMRVYINKSRHQRV-WDEREUQCSA-N 0 1 359.835 2.105 10 5 FEBEMN CCOC(=O)C(=O)Cc1cc(NC(=O)OC(C)(C)C)ncc1[N+](=O)[O-] ZINC000143231192 544420798 /nfs/dbraw/zinc/42/07/98/544420798.db2.gz PTFOXLGBIOZQOH-UHFFFAOYSA-N 0 1 353.331 2.012 10 5 FEBEMN C[C@@H](O)CN1CCN(Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)C[C@@H]1C ZINC000153538891 544788813 /nfs/dbraw/zinc/78/88/13/544788813.db2.gz WTZARLSZUMVUID-UONOGXRCSA-N 0 1 360.414 2.137 10 5 FEBEMN CCc1nc([C@@H]2CN(C(=O)Nc3ccc([N+](=O)[O-])cc3C)CCO2)n[nH]1 ZINC000163230091 327046229 /nfs/dbraw/zinc/04/62/29/327046229.db2.gz RSVAEABWOCCKOD-ZDUSSCGKSA-N 0 1 360.374 2.189 10 5 FEBEMN CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000173882783 327291212 /nfs/dbraw/zinc/29/12/12/327291212.db2.gz WMHWBQOZUCOQFK-PWSUYJOCSA-N 0 1 361.851 2.255 10 5 FEBEMN COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000226862878 548750911 /nfs/dbraw/zinc/75/09/11/548750911.db2.gz QHJNXCHIZGTFSP-UHFFFAOYSA-N 0 1 354.315 2.321 10 5 FEBEMN CCOc1cccc(N2CCCN(Cc3cnn(C)c3)CC2)c1[N+](=O)[O-] ZINC000273852775 550513702 /nfs/dbraw/zinc/51/37/02/550513702.db2.gz KJGXLBURQNVWBU-UHFFFAOYSA-N 0 1 359.430 2.439 10 5 FEBEMN COc1ccc([N+](=O)[O-])cc1CN(C)[C@H]1CCCN(c2cccnn2)C1 ZINC000106078655 543191855 /nfs/dbraw/zinc/19/18/55/543191855.db2.gz OYTSVDGROGNISO-INIZCTEOSA-N 0 1 357.414 2.494 10 5 FEBEMN CC[C@@H]1CN(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CCN1CCOC ZINC000117433719 543631198 /nfs/dbraw/zinc/63/11/98/543631198.db2.gz ZXPUDUMBRLZEDO-OAHLLOKOSA-N 0 1 350.419 2.478 10 5 FEBEMN Cc1nc([C@@H]2CN(C(=O)c3ccc(C(C)C)c([N+](=O)[O-])c3)CCO2)n[nH]1 ZINC000189944845 328177755 /nfs/dbraw/zinc/17/77/55/328177755.db2.gz AOSNSOKDGYSCJC-HNNXBMFYSA-N 0 1 359.386 2.358 10 5 FEBEMN CCc1[nH]nc(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)c1[N+](=O)[O-] ZINC000192844007 328343173 /nfs/dbraw/zinc/34/31/73/328343173.db2.gz PTENFYBYNVPZGW-RNCFNFMXSA-N 0 1 366.324 2.107 10 5 FEBEMN CC[C@H](NC(=O)NCCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000090524211 325362268 /nfs/dbraw/zinc/36/22/68/325362268.db2.gz GGHUOLMAYZMMPZ-KRWDZBQOSA-N 0 1 364.446 2.458 10 5 FEBEMN Cc1nc([C@@H]2CN(Cc3coc(-c4ccc([N+](=O)[O-])cc4)n3)CCO2)n[nH]1 ZINC000119141711 326130784 /nfs/dbraw/zinc/13/07/84/326130784.db2.gz NMCIXNXBOGTSKP-HNNXBMFYSA-N 0 1 370.369 2.250 10 5 FEBEMN CC[C@H]1CN(C(=O)c2ccc(SC)c([N+](=O)[O-])c2)CCN1C[C@@H](C)O ZINC000174597603 327337265 /nfs/dbraw/zinc/33/72/65/327337265.db2.gz ZZXXKRWOTVAEOH-OCCSQVGLSA-N 0 1 367.471 2.234 10 5 FEBEMN Cc1cc(Cl)c(S(=O)(=O)N2C[C@H]3CCCN3C[C@H]2C)cc1[N+](=O)[O-] ZINC000246172655 672832056 /nfs/dbraw/zinc/83/20/56/672832056.db2.gz SHNFOHWXAMOBAV-VXGBXAGGSA-N 0 1 373.862 2.414 10 5 FEBEMN C[N@@H+](CC(=O)[O-])[C@H]1CCCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000262977863 672924804 /nfs/dbraw/zinc/92/48/04/672924804.db2.gz SYDSDMPMBDIZSV-LBPRGKRZSA-N 0 1 369.805 2.259 10 5 FEBEMN C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000113306201 543483730 /nfs/dbraw/zinc/48/37/30/543483730.db2.gz JVJANFYGKBJNGL-ZYHUDNBSSA-N 0 1 359.835 2.105 10 5 FEBEMN CC(C)C[C@@H](CN(C)C)NS(=O)(=O)CCc1ccccc1[N+](=O)[O-] ZINC000189136264 328130652 /nfs/dbraw/zinc/13/06/52/328130652.db2.gz CJHVVNTVKRRQMF-HNNXBMFYSA-N 0 1 357.476 2.033 10 5 FEBEMN CC(C)C[C@H](CN(C)C)NS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1 ZINC000189135180 328130666 /nfs/dbraw/zinc/13/06/66/328130666.db2.gz FMUPZMIBNIWSHH-OAHLLOKOSA-N 0 1 357.476 2.033 10 5 FEBEMN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NCC2=Cc3ccccc3OC2)cc1 ZINC000124044990 326446816 /nfs/dbraw/zinc/44/68/16/326446816.db2.gz YCGSKLCQMOKORD-IEBWSBKVSA-N 0 1 356.378 2.055 10 5 FEBEMN CCc1nc([C@H]2CN(C(=O)c3cc(Cl)cc([N+](=O)[O-])c3)CCO2)n[nH]1 ZINC000173571585 327267900 /nfs/dbraw/zinc/26/79/00/327267900.db2.gz LWRXOOHWKCJSPX-GFCCVEGCSA-N 0 1 365.777 2.142 10 5 FEBEMN C[C@H](O)CN1CCN(Cc2cc([N+](=O)[O-])ccc2OC(F)F)C[C@@H]1C ZINC000245782714 548993321 /nfs/dbraw/zinc/99/33/21/548993321.db2.gz UOLHXVOYMAHELU-RYUDHWBXSA-N 0 1 359.373 2.083 10 5 FEBEMN CCc1nc([C@H]2CN(c3ccc([N+](=O)[O-])c4cccnc43)CCO2)n[nH]1 ZINC000271375007 550370262 /nfs/dbraw/zinc/37/02/62/550370262.db2.gz QFLQZZMFHMMGSL-CQSZACIVSA-N 0 1 354.370 2.401 10 5 FEBEMN Cc1cc(Cl)c(S(=O)(=O)N2C[C@H]3CCCN3C[C@@H]2C)cc1[N+](=O)[O-] ZINC000176709353 672376429 /nfs/dbraw/zinc/37/64/29/672376429.db2.gz SHNFOHWXAMOBAV-NWDGAFQWSA-N 0 1 373.862 2.414 10 5 FEBEMN O=C([O-])C[N@@H+](CC1CC1)C1CC(Nc2ncc(Cl)cc2[N+](=O)[O-])C1 ZINC000263560054 672936423 /nfs/dbraw/zinc/93/64/23/672936423.db2.gz QUJRHEJBDJSVJA-UHFFFAOYSA-N 0 1 354.794 2.383 10 5 FEBEMN CCn1cnnc1[C@@H]1CCCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1 ZINC000103478089 543111318 /nfs/dbraw/zinc/11/13/18/543111318.db2.gz MYKMTXLDNVRTPZ-CYBMUJFWSA-N 0 1 373.413 2.452 10 5 FEBEMN CCc1nc([C@@H]2CN(c3ccc([N+](=O)[O-])c4cnccc43)CCO2)n[nH]1 ZINC000131637287 544199397 /nfs/dbraw/zinc/19/93/97/544199397.db2.gz 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