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]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccn1 ZINC000009469012 401763035 /nfs/dbraw/zinc/76/30/35/401763035.db2.gz AVUAQIMEGKGKCB-SNVBAGLBSA-N -1 3 307.331 2.029 50 5 DEBAHM COC(=O)c1cc([N+](=O)[O-])cc2[n-]nc(Br)c21 ZINC000014983693 401814368 /nfs/dbraw/zinc/81/43/68/401814368.db2.gz YXRTZIUWOQYVOA-UHFFFAOYSA-N -1 3 300.068 2.020 50 5 DEBAHM O=C(NC(=S)Nc1ccccc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000000330870 401694318 /nfs/dbraw/zinc/69/43/18/401694318.db2.gz ZGWOREAIQWCTHV-UHFFFAOYSA-N -1 3 317.326 2.427 50 5 DEBAHM Cn1[n-]c([C@@H]2CCCN2c2ccc(Cl)cc2[N+](=O)[O-])nc1=N ZINC000408522968 534666524 /nfs/dbraw/zinc/66/65/24/534666524.db2.gz FRDCWHOCJOTMPT-JTQLQIEISA-N -1 3 322.756 2.131 50 5 DEBAHM NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccccc1 ZINC000004014417 181062355 /nfs/dbraw/zinc/06/23/55/181062355.db2.gz XYSNOEAYBDRMJO-UHFFFAOYSA-N -1 3 302.246 2.346 50 5 DEBAHM COc1cc(CN(C)CCc2ccccn2)cc([N+](=O)[O-])c1[O-] ZINC000023114683 354057777 /nfs/dbraw/zinc/05/77/77/354057777.db2.gz SQLOLXABCNIHCG-UHFFFAOYSA-N -1 3 317.345 2.379 50 5 DEBAHM CCOc1ccc(C(=O)Oc2cc(C)[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000004248346 181088119 /nfs/dbraw/zinc/08/81/19/181088119.db2.gz UOFNITYEMNBIPA-UHFFFAOYSA-N -1 3 318.285 2.209 50 5 DEBAHM O=[N+]([O-])c1cc2n[n-]c(I)c2c(F)c1 ZINC000014983877 401814322 /nfs/dbraw/zinc/81/43/22/401814322.db2.gz MNCWLTZJVZRHPI-UHFFFAOYSA-N -1 3 307.022 2.215 50 5 DEBAHM COc1cc([N+](=O)[O-])ccc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000004070852 181069681 /nfs/dbraw/zinc/06/96/81/181069681.db2.gz IDMVTWYMAYFEAO-UHFFFAOYSA-N -1 3 307.218 2.357 50 5 DEBAHM COC(=O)c1cc([N+](=O)[O-])c([N-]c2ccccn2)c([N+](=O)[O-])c1 ZINC000004628660 292005319 /nfs/dbraw/zinc/00/53/19/292005319.db2.gz RIPMEGYLDVQABS-UHFFFAOYSA-N -1 3 318.245 2.428 50 5 DEBAHM CCC(C)(C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000032402498 401878694 /nfs/dbraw/zinc/87/86/94/401878694.db2.gz WSXPWDKXPQLBGT-UHFFFAOYSA-N -1 3 302.352 2.070 50 5 DEBAHM Cc1c(F)cc(S(=O)(=O)[N-]C2CC=CC2)cc1[N+](=O)[O-] ZINC000097163802 402113388 /nfs/dbraw/zinc/11/33/88/402113388.db2.gz JPVXJJHTWPZWFO-UHFFFAOYSA-N -1 3 300.311 2.039 50 5 DEBAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000000108312 278510175 /nfs/dbraw/zinc/51/01/75/278510175.db2.gz PHXIYXXOGCLJBZ-NSHDSACASA-N -1 3 317.223 2.068 50 5 DEBAHM Cc1cccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])c1[O-] ZINC000032845464 182671169 /nfs/dbraw/zinc/67/11/69/182671169.db2.gz IWIFGOZHLZGAML-UHFFFAOYSA-N -1 3 315.329 2.451 50 5 DEBAHM O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1[O-] ZINC000009890521 401766731 /nfs/dbraw/zinc/76/67/31/401766731.db2.gz OAALTOPFXFHLGS-UHFFFAOYSA-N -1 3 301.302 2.142 50 5 DEBAHM Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]CCCF)c1 ZINC000096500091 402097350 /nfs/dbraw/zinc/09/73/50/402097350.db2.gz QDTXWFMZRAPVKC-UHFFFAOYSA-N -1 3 310.734 2.195 50 5 DEBAHM CN(C(=O)c1[n-]nc2ccc([N+](=O)[O-])cc21)c1nccs1 ZINC000068451768 402199057 /nfs/dbraw/zinc/19/90/57/402199057.db2.gz KHQPABVDBBOCCC-UHFFFAOYSA-N -1 3 303.303 2.204 50 5 DEBAHM CN(C(=O)c1n[n-]c2ccc([N+](=O)[O-])cc21)c1nccs1 ZINC000068451768 402199059 /nfs/dbraw/zinc/19/90/59/402199059.db2.gz KHQPABVDBBOCCC-UHFFFAOYSA-N -1 3 303.303 2.204 50 5 DEBAHM Cc1sc([N-]C(=O)c2ccc([N+](=O)[O-])o2)c(C(N)=O)c1C ZINC000005144873 181209315 /nfs/dbraw/zinc/20/93/15/181209315.db2.gz IQYPYDQXDRQUIS-UHFFFAOYSA-N -1 3 309.303 2.217 50 5 DEBAHM Nc1ccc([N+](=O)[O-])cc1C(=O)N1CCCc2cccc([O-])c21 ZINC000170605189 355988956 /nfs/dbraw/zinc/98/89/56/355988956.db2.gz NQDILZNHVQNIJW-UHFFFAOYSA-N -1 3 313.313 2.476 50 5 DEBAHM CCCCn1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000006274047 181324875 /nfs/dbraw/zinc/32/48/75/181324875.db2.gz LWLMERLOBHDGFQ-UHFFFAOYSA-N -1 3 324.728 2.287 50 5 DEBAHM COc1cc(C(=O)[N-]c2cc(C)on2)c([N+](=O)[O-])cc1OC ZINC000000455698 401698467 /nfs/dbraw/zinc/69/84/67/401698467.db2.gz RAHHGMGZTFHYPM-UHFFFAOYSA-N -1 3 307.262 2.161 50 5 DEBAHM COC(=O)COc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000008486212 401753554 /nfs/dbraw/zinc/75/35/54/401753554.db2.gz ORWIPODJYWLODD-UHFFFAOYSA-N -1 3 300.266 2.204 50 5 biogenic DEBAHM COC(=O)COc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000008486212 401753556 /nfs/dbraw/zinc/75/35/56/401753556.db2.gz ORWIPODJYWLODD-UHFFFAOYSA-N -1 3 300.266 2.204 50 5 biogenic DEBAHM Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1ccncc1F ZINC000120850351 195249682 /nfs/dbraw/zinc/24/96/82/195249682.db2.gz BQDYOOWYSMECHC-UHFFFAOYSA-N -1 3 311.294 2.238 50 5 DEBAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2[N+](=O)[O-])N1 ZINC000000062392 401687636 /nfs/dbraw/zinc/68/76/36/401687636.db2.gz SYELVRFJLAQWJI-LLVKDONJSA-N -1 3 317.223 2.068 50 5 DEBAHM O=C([N-]c1cccc(-c2nnco2)c1)c1ccc([N+](=O)[O-])o1 ZINC000000106962 401688127 /nfs/dbraw/zinc/68/81/27/401688127.db2.gz NJJPKSVBUVWZAI-UHFFFAOYSA-N -1 3 300.230 2.490 50 5 DEBAHM C[C@@H]1C[C@@H](C)CN(c2ccc([N+](=O)[O-])cc2-c2nnn[n-]2)C1 ZINC000012384987 401784615 /nfs/dbraw/zinc/78/46/15/401784615.db2.gz NOECFXPPKQFUES-NXEZZACHSA-N -1 3 302.338 2.257 50 5 DEBAHM C[C@@H]1C[C@@H](C)CN(c2ccc([N+](=O)[O-])cc2-c2nn[n-]n2)C1 ZINC000012384987 401784619 /nfs/dbraw/zinc/78/46/19/401784619.db2.gz NOECFXPPKQFUES-NXEZZACHSA-N -1 3 302.338 2.257 50 5 DEBAHM O=[N+]([O-])c1ccc([O-])cc1CN1CCN(c2ccncc2)CC1 ZINC000095982347 402042281 /nfs/dbraw/zinc/04/22/81/402042281.db2.gz BSSDWAPJVKYAFC-UHFFFAOYSA-N -1 3 314.345 2.018 50 5 DEBAHM Cc1cc(OC(=O)c2ccc(F)c(F)c2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248368 181087705 /nfs/dbraw/zinc/08/77/05/181087705.db2.gz GZTDCEUQJIDKGL-UHFFFAOYSA-N -1 3 310.212 2.089 50 5 DEBAHM CC(C)(C)c1cc([N-]C(=O)COc2cccnc2[N+](=O)[O-])on1 ZINC000018533290 182101882 /nfs/dbraw/zinc/10/18/82/182101882.db2.gz LDOPNJMOQQNJOZ-UHFFFAOYSA-N -1 3 320.305 2.293 50 5 DEBAHM CCOc1ccc([N-]C(=O)c2snnc2C)c([N+](=O)[O-])c1 ZINC000004584552 181127458 /nfs/dbraw/zinc/12/74/58/181127458.db2.gz WSOULMLWOCYBBI-UHFFFAOYSA-N -1 3 308.319 2.406 50 5 DEBAHM O=C(Nc1ccccc1[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003151006 401721996 /nfs/dbraw/zinc/72/19/96/401721996.db2.gz UIENFBIANGMDSQ-UHFFFAOYSA-N -1 3 303.230 2.461 50 5 DEBAHM C[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccn1 ZINC000009469010 401763082 /nfs/dbraw/zinc/76/30/82/401763082.db2.gz AVUAQIMEGKGKCB-JTQLQIEISA-N -1 3 307.331 2.029 50 5 DEBAHM CC(C)c1nc([N-]C(=O)c2ccc([N+](=O)[O-])cc2F)n(C)n1 ZINC000078912827 185127630 /nfs/dbraw/zinc/12/76/30/185127630.db2.gz JXGLRMRIYKLODK-UHFFFAOYSA-N -1 3 307.285 2.238 50 5 DEBAHM COc1cc([N+](=O)[O-])cc2sc([N-]C(=O)c3ccno3)nc21 ZINC000010253791 401769128 /nfs/dbraw/zinc/76/91/28/401769128.db2.gz QGMQGWPCVVSGLX-UHFFFAOYSA-N -1 3 320.286 2.453 50 5 DEBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]OCc2ccccc2)cc1 ZINC000070272022 402259586 /nfs/dbraw/zinc/25/95/86/402259586.db2.gz MRSGLMLXOQISES-UHFFFAOYSA-N -1 3 308.315 2.005 50 5 DEBAHM COc1ccc2nc([N-]C(=O)c3n[nH]cc3[N+](=O)[O-])sc2c1 ZINC000006786837 181388263 /nfs/dbraw/zinc/38/82/63/181388263.db2.gz YPRWOLXIESOQEG-UHFFFAOYSA-N -1 3 319.302 2.189 50 5 DEBAHM Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000007357268 401738910 /nfs/dbraw/zinc/73/89/10/401738910.db2.gz DNQVHVGIWKWHAF-UHFFFAOYSA-N -1 3 311.294 2.117 50 5 DEBAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1 ZINC000000108307 401688161 /nfs/dbraw/zinc/68/81/61/401688161.db2.gz YKADATANCUZQMD-LLVKDONJSA-N -1 3 317.223 2.068 50 5 DEBAHM Nc1nc([N-]c2ccccc2F)nc(N2CCCC2)c1[N+](=O)[O-] ZINC000005185521 401728836 /nfs/dbraw/zinc/72/88/36/401728836.db2.gz WXZPPQXQHMGTNO-UHFFFAOYSA-N -1 3 318.312 2.450 50 5 DEBAHM CCc1nnc([N-]C(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1 ZINC000000097609 401688009 /nfs/dbraw/zinc/68/80/09/401688009.db2.gz XVQJREKQBOXYTM-UHFFFAOYSA-N -1 3 308.319 2.270 50 5 DEBAHM O=[N+]([O-])c1cccc(CSc2nc3nncc-3c(O)[n-]2)c1 ZINC000018164125 182095820 /nfs/dbraw/zinc/09/58/20/182095820.db2.gz ZTGLRDPFJZWPIM-UHFFFAOYSA-N -1 3 303.303 2.259 50 5 DEBAHM CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)n1 ZINC000002102475 401712109 /nfs/dbraw/zinc/71/21/09/401712109.db2.gz YWRZJDQKMFDOLC-UHFFFAOYSA-N -1 3 323.240 2.111 50 5 DEBAHM CNc1ccc(/C=C2/C(=O)[N-]C(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000045528936 424816424 /nfs/dbraw/zinc/81/64/24/424816424.db2.gz MNOKTKZFIRKGGM-MDWZMJQESA-N -1 3 323.308 2.447 50 5 DEBAHM CSC1(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1 ZINC000194004631 201161070 /nfs/dbraw/zinc/16/10/70/201161070.db2.gz QJTQGVUROCJFOR-UHFFFAOYSA-N -1 3 316.404 2.159 50 5 DEBAHM Cc1cccc2sc([N-]C(=O)c3n[nH]cc3[N+](=O)[O-])nc21 ZINC000006447235 181341354 /nfs/dbraw/zinc/34/13/54/181341354.db2.gz BTFBNKALDCITHI-UHFFFAOYSA-N -1 3 303.303 2.488 50 5 DEBAHM Cc1cc([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)no1 ZINC000002377004 401713590 /nfs/dbraw/zinc/71/35/90/401713590.db2.gz DWKSZDQPZHQKJO-UHFFFAOYSA-N -1 3 306.234 2.360 50 5 DEBAHM Cc1nn(CC(=O)[N-]c2cc(C(C)(C)C)no2)c(C)c1[N+](=O)[O-] ZINC000009498015 401762681 /nfs/dbraw/zinc/76/26/81/401762681.db2.gz XHALZXKITZPSCP-UHFFFAOYSA-N -1 3 321.337 2.332 50 5 DEBAHM O=c1c([N+](=O)[O-])c(C=Cc2ccc(F)cc2)[n-]c2ncnn21 ZINC000008843026 181587605 /nfs/dbraw/zinc/58/76/05/181587605.db2.gz BQCARELNEZZKET-ZZXKWVIFSA-N -1 3 301.237 2.048 50 5 DEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1ccc(F)cc1 ZINC000000302781 401694137 /nfs/dbraw/zinc/69/41/37/401694137.db2.gz UDLWBPHFWVIHMK-UHFFFAOYSA-N -1 3 324.333 2.255 50 5 DEBAHM C[C@@H](CCc1ccco1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000009389919 401762296 /nfs/dbraw/zinc/76/22/96/401762296.db2.gz OZCHOBXBHXSBRG-NSHDSACASA-N -1 3 324.358 2.487 50 5 DEBAHM Cc1cc(=O)[n-]c(N2CC[C@H](Nc3ccccc3[N+](=O)[O-])C2)n1 ZINC000952993487 792854799 /nfs/dbraw/zinc/85/47/99/792854799.db2.gz HUGYFTBYDPLZQM-NSHDSACASA-N -1 3 315.333 2.090 50 5 DEBAHM COc1ccc([N+](=O)[O-])c(C(=O)[N-]c2nc(C(C)C)nn2C)c1 ZINC000078912824 185127845 /nfs/dbraw/zinc/12/78/45/185127845.db2.gz CPFVYEXQFVFCSX-UHFFFAOYSA-N -1 3 319.321 2.108 50 5 DEBAHM CCCCn1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000002865908 180964562 /nfs/dbraw/zinc/96/45/62/180964562.db2.gz HLVLXSUDANAGOZ-UHFFFAOYSA-N -1 3 324.728 2.287 50 5 DEBAHM O=[N+]([O-])c1ccc(CSc2nc3nncc-3c(O)[n-]2)cc1 ZINC000018169640 182095909 /nfs/dbraw/zinc/09/59/09/182095909.db2.gz YEOMXDRPMXLQRS-UHFFFAOYSA-N -1 3 303.303 2.259 50 5 DEBAHM O=C([N-]c1csc(N2CCCCC2)n1)c1n[nH]cc1[N+](=O)[O-] ZINC000097047356 402102546 /nfs/dbraw/zinc/10/25/46/402102546.db2.gz PCANWBSMYOYJMQ-UHFFFAOYSA-N -1 3 322.350 2.017 50 5 DEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1ccccc1 ZINC000000272267 401692733 /nfs/dbraw/zinc/69/27/33/401692733.db2.gz TYLQUNDUNLQKGK-UHFFFAOYSA-N -1 3 306.343 2.116 50 5 DEBAHM O=[N+]([O-])c1cnc([N-][C@H](c2nc[nH]n2)c2ccccc2)s1 ZINC000253395227 186304153 /nfs/dbraw/zinc/30/41/53/186304153.db2.gz OTHZBUAZRQVJFZ-JTQLQIEISA-N -1 3 302.319 2.371 50 5 DEBAHM CNC(=O)c1c(C)c(C)sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000005144939 181209509 /nfs/dbraw/zinc/20/95/09/181209509.db2.gz FAIGLLARHMRSQF-UHFFFAOYSA-N -1 3 323.330 2.478 50 5 DEBAHM Cc1cc(C)[n-]c(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 ZINC000009028100 280465369 /nfs/dbraw/zinc/46/53/69/280465369.db2.gz VNLWSGVXDCGWQP-UHFFFAOYSA-N -1 3 304.266 2.349 50 5 DEBAHM C[C@H]1C[C@H](C)CN(c2ccc([N+](=O)[O-])cc2-c2nnn[n-]2)C1 ZINC000012384986 401784282 /nfs/dbraw/zinc/78/42/82/401784282.db2.gz NOECFXPPKQFUES-UWVGGRQHSA-N -1 3 302.338 2.257 50 5 DEBAHM C[C@H]1C[C@H](C)CN(c2ccc([N+](=O)[O-])cc2-c2nn[n-]n2)C1 ZINC000012384986 401784285 /nfs/dbraw/zinc/78/42/85/401784285.db2.gz NOECFXPPKQFUES-UWVGGRQHSA-N -1 3 302.338 2.257 50 5 DEBAHM Cn1[n-]c([C@H]2CCCN2c2ccc(Cl)cc2[N+](=O)[O-])nc1=N ZINC000408522969 403824316 /nfs/dbraw/zinc/82/43/16/403824316.db2.gz FRDCWHOCJOTMPT-SNVBAGLBSA-N -1 3 322.756 2.131 50 5 DEBAHM Cc1cc(OC(=O)c2ccccc2Cl)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248360 181087575 /nfs/dbraw/zinc/08/75/75/181087575.db2.gz JGJSAKRSHCAETO-UHFFFAOYSA-N -1 3 308.677 2.464 50 5 DEBAHM CN(C)C(=O)COc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000006623922 181362371 /nfs/dbraw/zinc/36/23/71/181362371.db2.gz ZCHGWJKYJGFEAE-UHFFFAOYSA-N -1 3 313.309 2.119 50 5 biogenic DEBAHM CN(C)C(=O)COc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000006623922 181362372 /nfs/dbraw/zinc/36/23/72/181362372.db2.gz ZCHGWJKYJGFEAE-UHFFFAOYSA-N -1 3 313.309 2.119 50 5 biogenic DEBAHM NC(=O)c1ccccc1[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003880410 181051612 /nfs/dbraw/zinc/05/16/12/181051612.db2.gz LOSJMJDUEAVSRL-UHFFFAOYSA-N -1 3 302.246 2.346 50 5 DEBAHM Cc1cc(OC(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248361 181087669 /nfs/dbraw/zinc/08/76/69/181087669.db2.gz VSWHZMAIGJUURA-UHFFFAOYSA-N -1 3 308.677 2.464 50 5 DEBAHM O=c1nc2ccccc2c2[n-]c(=O)c(-c3ccc(F)cc3)nn12 ZINC000071924191 285227060 /nfs/dbraw/zinc/22/70/60/285227060.db2.gz MFXKHAYHZLHMBH-UHFFFAOYSA-N -1 3 308.272 2.149 50 5 DEBAHM CC(C)(C)SCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002990600 401720741 /nfs/dbraw/zinc/72/07/41/401720741.db2.gz IEJRRVDVWYMZIE-UHFFFAOYSA-N -1 3 318.420 2.405 50 5 DEBAHM Cc1cc(OC(=O)CCc2ccccc2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000009599688 401764122 /nfs/dbraw/zinc/76/41/22/401764122.db2.gz GRFVOMSDFHBYIE-UHFFFAOYSA-N -1 3 302.286 2.130 50 5 DEBAHM Cc1cc(Cl)cc(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1[O-] ZINC000072286996 191106722 /nfs/dbraw/zinc/10/67/22/191106722.db2.gz GNWZWNSEJMBZTI-UHFFFAOYSA-N -1 3 324.724 2.488 50 5 DEBAHM Nc1nc(N2CCCC2)nc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000004305918 181095292 /nfs/dbraw/zinc/09/52/92/181095292.db2.gz ZUVYHKRWYDNGJS-UHFFFAOYSA-N -1 3 318.312 2.450 50 5 DEBAHM Cc1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002902667 401720311 /nfs/dbraw/zinc/72/03/11/401720311.db2.gz LNOAHUSDUICPSG-UHFFFAOYSA-N -1 3 306.343 2.382 50 5 DEBAHM C[C@H](CCc1ccco1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000009389920 401762409 /nfs/dbraw/zinc/76/24/09/401762409.db2.gz OZCHOBXBHXSBRG-LLVKDONJSA-N -1 3 324.358 2.487 50 5 DEBAHM NC(=O)COc1cc(=O)c2c([O-])c3cc(Cl)ccc3oc-2c1 ZINC000005347659 181233255 /nfs/dbraw/zinc/23/32/55/181233255.db2.gz GZCXJDLTZIDGFO-UHFFFAOYSA-N -1 3 319.700 2.169 50 5 DEBAHM NC(=O)COc1cc([O-])c2c(c1)oc1ccc(Cl)cc1c2=O ZINC000005347659 181233258 /nfs/dbraw/zinc/23/32/58/181233258.db2.gz GZCXJDLTZIDGFO-UHFFFAOYSA-N -1 3 319.700 2.169 50 5 DEBAHM Cc1cccc2c1OC[C@@H](Nc1cc[n-]c(=O)c1[N+](=O)[O-])C2 ZINC000585142013 357338989 /nfs/dbraw/zinc/33/89/89/357338989.db2.gz LTASHYXHLLSFEC-NSHDSACASA-N -1 3 301.302 2.419 50 5 DEBAHM Cc1cc([N+](=O)[O-])nn1C[C@@H](C)C(=O)Nc1ccccc1[O-] ZINC000002795351 401718568 /nfs/dbraw/zinc/71/85/68/401718568.db2.gz PXAHSXSBHLIVST-SECBINFHSA-N -1 3 304.306 2.080 50 5 DEBAHM O=C([N-]c1nnc2n1CCCC2)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000097236489 304021514 /nfs/dbraw/zinc/02/15/14/304021514.db2.gz JEEVXBNGRRJEQT-UHFFFAOYSA-N -1 3 321.724 2.428 50 5 DEBAHM Cc1ccc2nc([N-]C(=O)c3n[nH]cc3[N+](=O)[O-])sc2c1 ZINC000005641971 181267539 /nfs/dbraw/zinc/26/75/39/181267539.db2.gz OSOVZCGCFVRYGX-UHFFFAOYSA-N -1 3 303.303 2.488 50 5 DEBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]C1CCCC1 ZINC000002512882 401714872 /nfs/dbraw/zinc/71/48/72/401714872.db2.gz YGFFXKGRFIPRLZ-UHFFFAOYSA-N -1 3 304.755 2.469 50 5 DEBAHM CCCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000032400674 401878582 /nfs/dbraw/zinc/87/85/82/401878582.db2.gz MWHVTWXJQAHZOB-UHFFFAOYSA-N -1 3 302.352 2.072 50 5 DEBAHM O=C(Nc1ncc([N+](=O)[O-])s1)c1c[n-]c2ccccc2c1=O ZINC000036359340 401905074 /nfs/dbraw/zinc/90/50/74/401905074.db2.gz ANMGRFJXFRPUMV-UHFFFAOYSA-N -1 3 316.298 2.145 50 5 DEBAHM O=C(Nc1ncc([N+](=O)[O-])s1)c1cnc2ccccc2c1[O-] ZINC000036359340 401905075 /nfs/dbraw/zinc/90/50/75/401905075.db2.gz ANMGRFJXFRPUMV-UHFFFAOYSA-N -1 3 316.298 2.145 50 5 DEBAHM Cc1ccncc1[N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-] ZINC000095995779 402044847 /nfs/dbraw/zinc/04/48/47/402044847.db2.gz IZNRDWYBRKIBCG-UHFFFAOYSA-N -1 3 307.331 2.240 50 5 DEBAHM COc1[n-]nc(C(=O)Nc2nc3ccccc3s2)c1[N+](=O)[O-] ZINC000004631388 181130571 /nfs/dbraw/zinc/13/05/71/181130571.db2.gz OQAUJRXHTUUBCV-UHFFFAOYSA-N -1 3 319.302 2.189 50 5 DEBAHM COc1n[n-]c(C(=O)Nc2nc3ccccc3s2)c1[N+](=O)[O-] ZINC000004631388 181130574 /nfs/dbraw/zinc/13/05/74/181130574.db2.gz OQAUJRXHTUUBCV-UHFFFAOYSA-N -1 3 319.302 2.189 50 5 DEBAHM Cc1ccc(C)c(S(=O)(=O)[N-]Cc2ccco2)c1[N+](=O)[O-] ZINC000195579881 356259438 /nfs/dbraw/zinc/25/94/38/356259438.db2.gz VJYUUFFVJMHEOH-UHFFFAOYSA-N -1 3 310.331 2.283 50 5 DEBAHM O=[N+]([O-])c1ccc[n-]c1=NNC(=S)Nc1ccc(F)cc1 ZINC000020031063 182181599 /nfs/dbraw/zinc/18/15/99/182181599.db2.gz GXDBDGXSXSORRT-UHFFFAOYSA-N -1 3 307.310 2.442 50 5 DEBAHM Cc1cccc2c1OC[C@H](Nc1cc[n-]c(=O)c1[N+](=O)[O-])C2 ZINC000585142012 357338945 /nfs/dbraw/zinc/33/89/45/357338945.db2.gz LTASHYXHLLSFEC-LLVKDONJSA-N -1 3 301.302 2.419 50 5 DEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc(F)cc1 ZINC000002930467 401720170 /nfs/dbraw/zinc/72/01/70/401720170.db2.gz UAOLOAUQGWYCNP-UHFFFAOYSA-N -1 3 310.306 2.212 50 5 DEBAHM Cn1ncc([N+](=O)[O-])c1[N-]C(=O)c1coc(-c2ccccc2)n1 ZINC000191675947 200742899 /nfs/dbraw/zinc/74/28/99/200742899.db2.gz ZBBXLTFJUZXRQA-UHFFFAOYSA-N -1 3 313.273 2.236 50 5 DEBAHM COc1cc([C@H]2Nc3ccccc3C(=O)N2)c([N+](=O)[O-])cc1[O-] ZINC000009322682 277388383 /nfs/dbraw/zinc/38/83/83/277388383.db2.gz AZHDAEKGIUJFPT-AWEZNQCLSA-N -1 3 315.285 2.163 50 5 DEBAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2[N+](=O)[O-])N1 ZINC000000062391 180681261 /nfs/dbraw/zinc/68/12/61/180681261.db2.gz SYELVRFJLAQWJI-NSHDSACASA-N -1 3 317.223 2.068 50 5 DEBAHM NC(=O)COc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1 ZINC000005348192 181233396 /nfs/dbraw/zinc/23/33/96/181233396.db2.gz KGXLQGNBHYCYJD-UHFFFAOYSA-N -1 3 319.700 2.169 50 5 DEBAHM NC(=O)COc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000005348192 181233398 /nfs/dbraw/zinc/23/33/98/181233398.db2.gz KGXLQGNBHYCYJD-UHFFFAOYSA-N -1 3 319.700 2.169 50 5 DEBAHM Cc1cccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000006504305 181346872 /nfs/dbraw/zinc/34/68/72/181346872.db2.gz BNWLUHAOBLUCPS-UHFFFAOYSA-N -1 3 306.343 2.382 50 5 DEBAHM O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccccc1[O-] ZINC000009916559 401766626 /nfs/dbraw/zinc/76/66/26/401766626.db2.gz KKCJRCKHGWJMCC-UHFFFAOYSA-N -1 3 301.302 2.142 50 5 DEBAHM O=C([N-]c1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000004264575 181089438 /nfs/dbraw/zinc/08/94/38/181089438.db2.gz GSGNLNSMHPSWCB-UHFFFAOYSA-N -1 3 300.230 2.490 50 5 DEBAHM O=[N+]([O-])c1ccc(Nc2nc([O-])cs2)c(Br)c1 ZINC000004951389 181178457 /nfs/dbraw/zinc/17/84/57/181178457.db2.gz NRCRMYPNJIWENP-UHFFFAOYSA-N -1 3 316.136 2.399 50 5 DEBAHM O=[N+]([O-])c1ccc([N-]c2nc(O)cs2)c(Br)c1 ZINC000004951389 181178460 /nfs/dbraw/zinc/17/84/60/181178460.db2.gz NRCRMYPNJIWENP-UHFFFAOYSA-N -1 3 316.136 2.399 50 5 DEBAHM O=C(COC(=O)c1ccc([O-])cc1)Nc1ccccc1[N+](=O)[O-] ZINC000005694376 181273239 /nfs/dbraw/zinc/27/32/39/181273239.db2.gz UZNGAAHSZUMGNS-UHFFFAOYSA-N -1 3 316.269 2.096 50 5 DEBAHM Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1ccncc1F ZINC000120857163 195252427 /nfs/dbraw/zinc/25/24/27/195252427.db2.gz KYRMTRDJVSMJPD-UHFFFAOYSA-N -1 3 311.294 2.238 50 5 DEBAHM Cc1ccc(C(=O)Nc2nnc(-c3ccccn3)[n-]2)cc1[N+](=O)[O-] ZINC000032934782 401886506 /nfs/dbraw/zinc/88/65/06/401886506.db2.gz KVLHGCQQAWKDRQ-UHFFFAOYSA-N -1 3 324.300 2.336 50 5 DEBAHM Cc1ccc(C(=O)Nc2nc(-c3ccccn3)n[n-]2)cc1[N+](=O)[O-] ZINC000032934782 401886510 /nfs/dbraw/zinc/88/65/10/401886510.db2.gz KVLHGCQQAWKDRQ-UHFFFAOYSA-N -1 3 324.300 2.336 50 5 DEBAHM Cc1ccc(C(=O)Nc2n[n-]c(-c3ccccn3)n2)cc1[N+](=O)[O-] ZINC000032934782 401886513 /nfs/dbraw/zinc/88/65/13/401886513.db2.gz KVLHGCQQAWKDRQ-UHFFFAOYSA-N -1 3 324.300 2.336 50 5 DEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccccc1F ZINC000003458036 181022906 /nfs/dbraw/zinc/02/29/06/181022906.db2.gz AESXVFLYVCQRHA-UHFFFAOYSA-N -1 3 310.306 2.212 50 5 DEBAHM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccco2)c1 ZINC000004565338 181125121 /nfs/dbraw/zinc/12/51/21/181125121.db2.gz SXDUJAIRFVRABP-UHFFFAOYSA-N -1 3 316.722 2.320 50 5 DEBAHM O=C(Nc1cccc([N+](=O)[O-])c1)C(=S)[N-]Cc1ccco1 ZINC000000172906 401689228 /nfs/dbraw/zinc/68/92/28/401689228.db2.gz SZXJWESTFXCZMF-UHFFFAOYSA-N -1 3 305.315 2.244 50 5 DEBAHM CCOc1ccccc1C(=O)Oc1cc(C)[n-]c(=O)c1[N+](=O)[O-] ZINC000004248345 181087838 /nfs/dbraw/zinc/08/78/38/181087838.db2.gz HUBHGWILZJPYSF-UHFFFAOYSA-N -1 3 318.285 2.209 50 5 DEBAHM Cc1cccc2c1nc(=O)n1nc(-c3ccccc3)c(=O)[n-]c21 ZINC000071924197 401697883 /nfs/dbraw/zinc/69/78/83/401697883.db2.gz ATCIJEVZBXCZBS-UHFFFAOYSA-N -1 3 304.309 2.319 50 5 DEBAHM O=C([N-]O[C@H]1CCCCO1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000072058646 401702279 /nfs/dbraw/zinc/70/22/79/401702279.db2.gz PCCKVOCCPPFGCC-NSHDSACASA-N -1 3 300.698 2.436 50 5 DEBAHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1ccccc1 ZINC000032400844 401878660 /nfs/dbraw/zinc/87/86/60/401878660.db2.gz VSVHGQMOJRLKKO-UHFFFAOYSA-N -1 3 322.342 2.082 50 5 DEBAHM O=[N+]([O-])c1cnn(CCSc2n[n-]c(-c3cccs3)n2)c1 ZINC000074783078 355050083 /nfs/dbraw/zinc/05/00/83/355050083.db2.gz VKMQRLXLKLYMBF-UHFFFAOYSA-N -1 3 322.375 2.430 50 5 DEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C1CCC(F)(F)CC1 ZINC000330032261 257260788 /nfs/dbraw/zinc/26/07/88/257260788.db2.gz KFMUXMBVKBQPCO-UHFFFAOYSA-N -1 3 320.317 2.451 50 5 DEBAHM COc1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000300401 401693941 /nfs/dbraw/zinc/69/39/41/401693941.db2.gz XJLAYQTXRMHPQR-UHFFFAOYSA-N -1 3 322.342 2.082 50 5 DEBAHM O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc([O-])cc1 ZINC000247341945 526339258 /nfs/dbraw/zinc/33/92/58/526339258.db2.gz SLCBFZIQSHDATG-UHFFFAOYSA-N -1 3 301.302 2.142 50 5 DEBAHM O=[N+]([O-])c1cnc([N-][C@@H](c2nc[nH]n2)c2ccccc2)s1 ZINC000253395231 186304469 /nfs/dbraw/zinc/30/44/69/186304469.db2.gz OTHZBUAZRQVJFZ-SNVBAGLBSA-N -1 3 302.319 2.371 50 5 DEBAHM COc1ccc(Cn2c(C)nc([N+](=O)[O-])c2[S-])cc1[N+](=O)[O-] ZINC000001776094 401710294 /nfs/dbraw/zinc/71/02/94/401710294.db2.gz DLWFVNCQQNGXPD-UHFFFAOYSA-N -1 3 324.318 2.354 50 5 DEBAHM Cc1cc([N+](=O)[O-])nn1C[C@H](C)C(=O)Nc1ccccc1[O-] ZINC000002795352 401718416 /nfs/dbraw/zinc/71/84/16/401718416.db2.gz PXAHSXSBHLIVST-VIFPVBQESA-N -1 3 304.306 2.080 50 5 DEBAHM O=[N+]([O-])c1ccc(CSc2nc3nncc-3c(O)[n-]2)c(F)c1 ZINC000084351175 401904748 /nfs/dbraw/zinc/90/47/48/401904748.db2.gz REJIXDRFCCBJPP-UHFFFAOYSA-N -1 3 321.293 2.398 50 5 DEBAHM C[C@@H]1C[C@H](C)CN(c2ccc([N+](=O)[O-])cc2-c2nnn[n-]2)C1 ZINC000013154169 401797124 /nfs/dbraw/zinc/79/71/24/401797124.db2.gz NOECFXPPKQFUES-AOOOYVTPSA-N -1 3 302.338 2.257 50 5 DEBAHM C[C@@H]1C[C@H](C)CN(c2ccc([N+](=O)[O-])cc2-c2nn[n-]n2)C1 ZINC000013154169 401797128 /nfs/dbraw/zinc/79/71/28/401797128.db2.gz NOECFXPPKQFUES-AOOOYVTPSA-N -1 3 302.338 2.257 50 5 DEBAHM Cc1cncc([N-]S(=O)(=O)CCc2ccccc2[N+](=O)[O-])c1 ZINC000095990487 402044057 /nfs/dbraw/zinc/04/40/57/402044057.db2.gz YINJTXMJOBNBRY-UHFFFAOYSA-N -1 3 321.358 2.283 50 5 DEBAHM COc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(NC(C)C)n1 ZINC000004853471 181163067 /nfs/dbraw/zinc/16/30/67/181163067.db2.gz LDWXODIFUNKRCZ-UHFFFAOYSA-N -1 3 304.310 2.352 50 5 DEBAHM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCc2c1cccc2F ZINC000194010008 201162187 /nfs/dbraw/zinc/16/21/87/201162187.db2.gz VKZZLPNPTFMALK-UHFFFAOYSA-N -1 3 303.249 2.037 50 5 DEBAHM CC(=O)NCc1ccc(C(=O)[N-]c2ccc(F)cc2[N+](=O)[O-])o1 ZINC000072274393 401705390 /nfs/dbraw/zinc/70/53/90/401705390.db2.gz PBGAVODQWWTIIK-UHFFFAOYSA-N -1 3 321.264 2.215 50 5 DEBAHM CCCCOCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002664987 401716551 /nfs/dbraw/zinc/71/65/51/401716551.db2.gz MACGNXPNHNGRLU-UHFFFAOYSA-N -1 3 316.379 2.080 50 5 DEBAHM Cc1cc(OC(=O)c2c(F)cccc2F)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248367 181087656 /nfs/dbraw/zinc/08/76/56/181087656.db2.gz QEZWUKQNVICUJN-UHFFFAOYSA-N -1 3 310.212 2.089 50 5 DEBAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1 ZINC000000108299 401688154 /nfs/dbraw/zinc/68/81/54/401688154.db2.gz YKADATANCUZQMD-NSHDSACASA-N -1 3 317.223 2.068 50 5 DEBAHM 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