smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[nH]c(C(=O)NCc2cccc([N+](=O)[O-])c2)c1[O-] ZINC001136811306 931382723 /nfs/dbraw/zinc/38/27/23/931382723.db2.gz CEZPNRXYTUSXSR-UHFFFAOYSA-N -1 0 276.252 1.262 10 5 CDBERM O=C(NCc1ccc([N+](=O)[O-])cc1)c1c[n-]ncc1=O ZINC001291852350 954116511 /nfs/dbraw/zinc/11/65/11/954116511.db2.gz BPHHFDQLQUYYTM-UHFFFAOYSA-N -1 0 274.236 1.020 10 5 CDBERM CC[C@](C)(NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)C(=O)OC ZINC001292667245 954232568 /nfs/dbraw/zinc/23/25/68/954232568.db2.gz CAPVZWJFTYECHQ-ZDUSSCGKSA-N -1 0 296.279 1.372 10 5 CDBERM CSc1ccc(C(=O)N(C)c2nnn[n-]2)cc1[N+](=O)[O-] ZINC001528749214 968920214 /nfs/dbraw/zinc/92/02/14/968920214.db2.gz NBJVJDFPVHMTRZ-UHFFFAOYSA-N -1 0 294.296 1.106 10 5 CDBERM CC(C)[C@H](O)CNc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000232733777 342032611 /nfs/dbraw/zinc/03/26/11/342032611.db2.gz AIDJDWFNMKXNHW-LLVKDONJSA-N -1 0 268.269 1.722 10 5 CDBERM O=C([O-])c1cnc(N[C@@H]2CCCOC2)c([N+](=O)[O-])c1 ZINC000162424695 342073163 /nfs/dbraw/zinc/07/31/63/342073163.db2.gz WHEIZTOTOPMJRB-MRVPVSSYSA-N -1 0 267.241 1.279 10 5 CDBERM CCO[C@@]1(C)C[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC000600368911 342159772 /nfs/dbraw/zinc/15/97/72/342159772.db2.gz ZBZYXROAGXGHRT-YPMHNXCESA-N -1 0 280.280 1.598 10 5 CDBERM C[C@H]1C[C@H](C(=O)[O-])C[N@H+](Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000593288426 342784591 /nfs/dbraw/zinc/78/45/91/342784591.db2.gz JSLHJHGOLSXDIX-ONGXEEELSA-N -1 0 294.307 1.843 10 5 CDBERM CCN(C(=O)c1cccc([O-])c1[N+](=O)[O-])[C@H]1CCCOC1 ZINC000593816166 342838545 /nfs/dbraw/zinc/83/85/45/342838545.db2.gz SQJDFNYXLZAZTK-JTQLQIEISA-N -1 0 294.307 1.942 10 5 CDBERM COc1ccc([N+](=O)[O-])c(N2C[C@@H](C)O[C@H](C(=O)[O-])C2)c1 ZINC000600678642 342244189 /nfs/dbraw/zinc/24/41/89/342244189.db2.gz NWQUPJPVCWBEBY-PELKAZGASA-N -1 0 296.279 1.282 10 5 CDBERM O=C([O-])[C@H](O)c1c(F)cc([N+](=O)[O-])cc1Br ZINC000396061041 342281918 /nfs/dbraw/zinc/28/19/18/342281918.db2.gz SXYGXDMZQIFMLB-SSDOTTSWSA-N -1 0 294.032 1.614 10 5 CDBERM C[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])C1 ZINC000594748012 342953678 /nfs/dbraw/zinc/95/36/78/342953678.db2.gz YHDGNKDSYJQAMW-VHSXEESVSA-N -1 0 299.352 1.847 10 5 CDBERM C[C@H](F)CC[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000594776413 342960892 /nfs/dbraw/zinc/96/08/92/342960892.db2.gz ALFJCNVGQWAQOM-ZETCQYMHSA-N -1 0 277.277 1.016 10 5 CDBERM O=C([O-])[C@@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)C1CCC1 ZINC000596004621 343207359 /nfs/dbraw/zinc/20/73/59/343207359.db2.gz ZPZLYFZPKVYGGS-LBPRGKRZSA-N -1 0 292.291 1.826 10 5 CDBERM C[C@@H](CO)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000126905124 187269963 /nfs/dbraw/zinc/26/99/63/187269963.db2.gz LCYFWMVNXHXKOQ-JGVFFNPUSA-N -1 0 268.269 1.047 10 5 CDBERM C[C@@H]1CN(C(=O)c2ccc([O-])c([N+](=O)[O-])c2)C[C@@H](C)C1O ZINC000598183472 343730163 /nfs/dbraw/zinc/73/01/63/343730163.db2.gz DGXQRKWDLOMSLQ-RKDXNWHRSA-N -1 0 294.307 1.389 10 5 CDBERM O=C1CN(Cc2cc([O-])ccc2[N+](=O)[O-])CCN1C1CC1 ZINC000093444481 347048878 /nfs/dbraw/zinc/04/88/78/347048878.db2.gz BPNJZEWWYOYFRG-UHFFFAOYSA-N -1 0 291.307 1.107 10 5 CDBERM O=C([O-])c1cc(NC[C@@H]2CCC[C@H]2O)ccc1[N+](=O)[O-] ZINC000089170313 346161552 /nfs/dbraw/zinc/16/15/52/346161552.db2.gz WIMYEFVEKZVBPI-QPUJVOFHSA-N -1 0 280.280 1.866 10 5 CDBERM C[C@@H](CO)N(C)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000122516576 347651984 /nfs/dbraw/zinc/65/19/84/347651984.db2.gz RFEUHUFSHSIJOG-ZETCQYMHSA-N -1 0 254.242 1.110 10 5 CDBERM CO[C@H](C)[C@@H](C)NC(=O)c1cccc([O-])c1[N+](=O)[O-] ZINC000291892452 198098475 /nfs/dbraw/zinc/09/84/75/198098475.db2.gz OYZWHSOYQMHLDC-HTQZYQBOSA-N -1 0 268.269 1.454 10 5 CDBERM C[C@@H](CO)[C@@H](C)NC(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000164968344 356332971 /nfs/dbraw/zinc/33/29/71/356332971.db2.gz PNQCAOHZJSIHEG-JGVFFNPUSA-N -1 0 268.269 1.047 10 5 CDBERM O=C(NCCCn1cccn1)c1cccc([O-])c1[N+](=O)[O-] ZINC000341254511 357211520 /nfs/dbraw/zinc/21/15/20/357211520.db2.gz FPTWBFDIAMVPJC-UHFFFAOYSA-N -1 0 290.279 1.317 10 5 CDBERM CCN(C(=O)c1ccc([N+](=O)[O-])cc1[O-])[C@@H]1CCOC1 ZINC000436655083 359067142 /nfs/dbraw/zinc/06/71/42/359067142.db2.gz HRYSLYSMTZUQAD-SNVBAGLBSA-N -1 0 280.280 1.551 10 5 CDBERM Cc1cc([N+](=O)[O-])ccc1C(=O)NCC1(C(=O)[O-])CC1 ZINC000166980708 237258459 /nfs/dbraw/zinc/25/84/59/237258459.db2.gz DZDDLQAMRXSCER-UHFFFAOYSA-N -1 0 278.264 1.498 10 5 CDBERM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)[C@@H]1CCOC1 ZINC000183901564 189370814 /nfs/dbraw/zinc/37/08/14/189370814.db2.gz PZRIWHMDRKMBNW-SSDOTTSWSA-N -1 0 252.226 1.275 10 5 CDBERM Cc1cccc([N+](=O)[O-])c1C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054050779 376377881 /nfs/dbraw/zinc/37/78/81/376377881.db2.gz VHEOAGMBLPASEJ-MRVPVSSYSA-N -1 0 266.253 1.448 10 5 CDBERM CC(C)c1ccc(C(=O)N[C@@H](CF)C(=O)[O-])cc1[N+](=O)[O-] ZINC000262989874 190065811 /nfs/dbraw/zinc/06/58/11/190065811.db2.gz QFWHNLZHIDGPEH-JTQLQIEISA-N -1 0 298.270 1.871 10 5 CDBERM CC(C)[C@H](O)CNC(=O)c1cccc([O-])c1[N+](=O)[O-] ZINC000281023422 195073614 /nfs/dbraw/zinc/07/36/14/195073614.db2.gz OOOIZWWFGKLTFJ-SNVBAGLBSA-N -1 0 268.269 1.047 10 5 CDBERM COC1CCN(C(=O)c2cc([O-])ccc2[N+](=O)[O-])CC1 ZINC000234587649 292168180 /nfs/dbraw/zinc/16/81/80/292168180.db2.gz XIQSEHYJGRSKEY-UHFFFAOYSA-N -1 0 280.280 1.551 10 5 CDBERM C[C@H](O)CC(C)(C)CNC(=O)c1cc([O-])ccc1[N+](=O)[O-] ZINC000346366804 153156137 /nfs/dbraw/zinc/15/61/37/153156137.db2.gz HXPQWCJRPIEMML-VIFPVBQESA-N -1 0 296.323 1.827 10 5 CDBERM O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006883317 170252827 /nfs/dbraw/zinc/25/28/27/170252827.db2.gz FRTPHDWLQSBFKN-IUCAKERBSA-N -1 0 250.210 1.254 10 5 CDBERM O=C([O-])CCn1c(=O)scc1-c1ccc([N+](=O)[O-])cc1 ZINC000033500873 171807789 /nfs/dbraw/zinc/80/77/89/171807789.db2.gz WOSSWDITYHQLNE-UHFFFAOYSA-N -1 0 294.288 1.960 10 5 CDBERM Cc1c(CS(=O)(=O)[C@H](C)C(=O)[O-])cccc1[N+](=O)[O-] ZINC000035649214 172325537 /nfs/dbraw/zinc/32/55/37/172325537.db2.gz PTHHAXDSKCWPOV-MRVPVSSYSA-N -1 0 287.293 1.291 10 5 CDBERM C[C@H](SCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000037405658 173181726 /nfs/dbraw/zinc/18/17/26/173181726.db2.gz XYXQEDOYGCSZLW-ZETCQYMHSA-N -1 0 284.293 1.740 10 5 CDBERM O=C([O-])c1ccc(-n2ccc([N+](=O)[O-])n2)c([N+](=O)[O-])c1 ZINC000040517160 174307501 /nfs/dbraw/zinc/30/75/01/174307501.db2.gz OOQDUXQPBDRPMX-UHFFFAOYSA-N -1 0 278.180 1.387 10 5 CDBERM O=C([O-])CCNC(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000040574466 174340255 /nfs/dbraw/zinc/34/02/55/174340255.db2.gz VPFJRIPFODLVFI-UHFFFAOYSA-N -1 0 271.204 1.330 10 5 CDBERM CC(C)Nc1nc[n-]c(=NNC(C)(C)C)c1[N+](=O)[O-] ZINC000040597694 174349354 /nfs/dbraw/zinc/34/93/54/174349354.db2.gz XGTXFIREQFUOEN-UHFFFAOYSA-N -1 0 268.321 1.920 10 5 CDBERM CN(CCC(=O)[O-])C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000040600264 174350524 /nfs/dbraw/zinc/35/05/24/174350524.db2.gz DMEPEOXBWRITKF-UHFFFAOYSA-N -1 0 281.268 1.211 10 5 CDBERM CN(C)c1ncnc([N-]c2ccccn2)c1[N+](=O)[O-] ZINC000040608420 174353253 /nfs/dbraw/zinc/35/32/53/174353253.db2.gz RLCIQWNTULXBOI-UHFFFAOYSA-N -1 0 260.257 1.589 10 5 CDBERM C[C@H]1CCC[C@](Nc2c([N+](=O)[O-])ncn2C)(C(=O)[O-])C1 ZINC000041035143 174458524 /nfs/dbraw/zinc/45/85/24/174458524.db2.gz ADEPHSQNRUVEOS-QPUJVOFHSA-N -1 0 282.300 1.774 10 5 CDBERM NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@H]1CC(=O)[O-] ZINC000042162284 174644847 /nfs/dbraw/zinc/64/48/47/174644847.db2.gz SPGDNQXQEZNHJG-QMMMGPOBSA-N -1 0 293.279 1.137 10 5 CDBERM C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1nnn[n-]1 ZINC000044373450 175168606 /nfs/dbraw/zinc/16/86/06/175168606.db2.gz NXTMIACMHYCYRW-RXMQYKEDSA-N -1 0 268.664 1.934 10 5 CDBERM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1cc[nH]n1 ZINC000048798960 175449024 /nfs/dbraw/zinc/44/90/24/175449024.db2.gz QGADDVSUFOCISE-UHFFFAOYSA-N -1 0 282.281 1.427 10 5 CDBERM O=C([O-])CCN1CCc2ccc([N+](=O)[O-])cc2C1=O ZINC000070545616 175979179 /nfs/dbraw/zinc/97/91/79/175979179.db2.gz MNMKFPAQDMMGNL-UHFFFAOYSA-N -1 0 264.237 1.068 10 5 CDBERM C[C@@H]1CN(C(=O)c2cc([O-])ccc2[N+](=O)[O-])CCCO1 ZINC000235326174 296914674 /nfs/dbraw/zinc/91/46/74/296914674.db2.gz QQKHDVVSULFZPI-SECBINFHSA-N -1 0 280.280 1.551 10 5 CDBERM O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])c[nH]1 ZINC000094743551 265249919 /nfs/dbraw/zinc/24/99/19/265249919.db2.gz DXUABHMWFUVDQA-ZJUUUORDSA-N -1 0 295.295 1.686 10 5 CDBERM O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C/c1csnn1 ZINC000044026191 279145333 /nfs/dbraw/zinc/14/53/33/279145333.db2.gz NZPLKJJQXRFXQS-OWOJBTEDSA-N -1 0 278.249 1.710 10 5 CDBERM Cc1cc2c(cc1[N+](=O)[O-])N(C(=O)[C@H]1C[C@@H]1C(=O)[O-])CC2 ZINC000262716249 301452748 /nfs/dbraw/zinc/45/27/48/301452748.db2.gz CSBWDLRTLPTNGX-UWVGGRQHSA-N -1 0 290.275 1.513 10 5 CDBERM O=C(N[C@@H]1[C@@H]2CCC[C@@H]21)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000428077059 303911538 /nfs/dbraw/zinc/91/15/38/303911538.db2.gz DOLIHAJBTSHFLZ-BZBKMWRSSA-N -1 0 262.265 1.829 10 5 CDBERM O=[N+]([O-])c1ccc(-c2nc(-c3ncc[nH]3)no2)cc1[O-] ZINC000350539741 316173485 /nfs/dbraw/zinc/17/34/85/316173485.db2.gz OQOLWUWGOSSKQY-UHFFFAOYSA-N -1 0 273.208 1.741 10 5 CDBERM CO[C@@H]1C[C@H](CC(=O)[O-])N(c2ccc([N+](=O)[O-])c(C)n2)C1 ZINC000563889341 316391315 /nfs/dbraw/zinc/39/13/15/316391315.db2.gz RTDFCWXIMSIEBD-NXEZZACHSA-N -1 0 295.295 1.367 10 5 CDBERM O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCO2)ccc1[O-] ZINC000228021470 1159230108 /nfs/dbraw/zinc/23/01/08/1159230108.db2.gz YEJYFFYAZBQTCQ-UHFFFAOYSA-N -1 0 288.281 1.017 10 5 CDBERM COCC[C@H](Nc1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000052786129 521979762 /nfs/dbraw/zinc/97/97/62/521979762.db2.gz UXGVVLVAQDMVEO-VIFPVBQESA-N -1 0 254.242 1.496 10 5 CDBERM CC(C)n1cc([N+](=O)[O-])cc1C(=O)N[C@@H](C(=O)[O-])C1CC1 ZINC000054504137 519983581 /nfs/dbraw/zinc/98/35/81/519983581.db2.gz VTASLLUIGPPBPO-LLVKDONJSA-N -1 0 295.295 1.570 10 5 CDBERM CC1(C)[C@H](C(=O)NCc2ccccc2[N+](=O)[O-])[C@@H]1C(=O)[O-] ZINC000068688842 520646012 /nfs/dbraw/zinc/64/60/12/520646012.db2.gz KMCFAGWLLDDDMG-WDEREUQCSA-N -1 0 292.291 1.568 10 5 CDBERM CCN(c1ccc([N+](=O)[O-])cn1)[C@@H](C)CC(=O)[O-] ZINC000061181875 521493406 /nfs/dbraw/zinc/49/34/06/521493406.db2.gz JLALPXRYNYLWBE-QMMMGPOBSA-N -1 0 253.258 1.679 10 5 CDBERM CNc1ccc(S(=O)(=O)[N-]c2cnoc2)cc1[N+](=O)[O-] ZINC000061685940 522636328 /nfs/dbraw/zinc/63/63/28/522636328.db2.gz BVKIIBOWMVZBLM-UHFFFAOYSA-N -1 0 298.280 1.425 10 5 CDBERM Cc1ccc(O[C@@H](C(=O)[O-])C(C)C)c([N+](=O)[O-])n1 ZINC000050440769 525454017 /nfs/dbraw/zinc/45/40/17/525454017.db2.gz NIFSXDHNYUSVAV-SECBINFHSA-N -1 0 254.242 1.786 10 5 CDBERM Cc1cc([N+](=O)[O-])cnc1N(CC(=O)[O-])CC1CC1 ZINC000052812055 525573828 /nfs/dbraw/zinc/57/38/28/525573828.db2.gz BKYRXCSPIUZFLI-UHFFFAOYSA-N -1 0 265.269 1.599 10 5 CDBERM O=C([O-])[C@@H]1CC[C@H](Cn2ncc3ccc([N+](=O)[O-])cc32)O1 ZINC000051394534 526283015 /nfs/dbraw/zinc/28/30/15/526283015.db2.gz FFKUVJWXSZDXMT-PWSUYJOCSA-N -1 0 291.263 1.577 10 5 CDBERM O=C([O-])[C@H]1CCC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000050919525 526318009 /nfs/dbraw/zinc/31/80/09/526318009.db2.gz 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278.224 1.173 10 5 CDBERM Cc1nc(N[C@H]2CC=C(C(=O)[O-])C2)ccc1[N+](=O)[O-] ZINC000694987171 898845413 /nfs/dbraw/zinc/84/54/13/898845413.db2.gz WRUIPTGWROKQEC-VIFPVBQESA-N -1 0 263.253 1.884 10 5 CDBERM C[C@@H]1[C@H](C(=O)[O-])CCN1c1ccncc1[N+](=O)[O-] ZINC000092923099 902678274 /nfs/dbraw/zinc/67/82/74/902678274.db2.gz MKILEGVUFZNADY-HTQZYQBOSA-N -1 0 251.242 1.289 10 5 CDBERM COc1ccc(NC(=O)c2cc(=O)n(C)[n-]2)cc1[N+](=O)[O-] ZINC001137759881 936405989 /nfs/dbraw/zinc/40/59/89/936405989.db2.gz NQXUYBVUACUDRH-UHFFFAOYSA-N -1 0 292.251 1.295 10 5 CDBERM O=C([N-]Oc1ccccc1F)c1cc([N+](=O)[O-])c[nH]c1=O ZINC001184226330 918956193 /nfs/dbraw/zinc/95/61/93/918956193.db2.gz RFCMNCXILMGSTA-UHFFFAOYSA-N -1 0 293.210 1.558 10 5 CDBERM Cn1ncc2c1CN(C(=O)c1cc([O-])cc([N+](=O)[O-])c1)C2 ZINC001556696344 965077936 /nfs/dbraw/zinc/07/79/36/965077936.db2.gz KLKIOQYLAUSKQR-UHFFFAOYSA-N -1 0 288.263 1.190 10 5 CDBERM O=C(Nc1cccc(F)c1[O-])c1n[nH]cc1[N+](=O)[O-] ZINC001557955559 965218855 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CC(C)n1cnc(=NC(=O)c2ccc([N+](=O)[O-])o2)[n-]1 ZINC000593229251 342777234 /nfs/dbraw/zinc/77/72/34/342777234.db2.gz GDAFZGJLECGNNM-UHFFFAOYSA-N -1 0 265.229 1.034 10 5 CDBERM C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000593288086 342784460 /nfs/dbraw/zinc/78/44/60/342784460.db2.gz FXTSAEKEYSUFBQ-NXEZZACHSA-N -1 0 294.307 1.986 10 5 CDBERM O=C(N[C@@H]1CO[C@@H](C2CC2)C1)c1cccc([O-])c1[N+](=O)[O-] ZINC000600520337 342229602 /nfs/dbraw/zinc/22/96/02/342229602.db2.gz FJCATSJJUWBQRJ-JOYOIKCWSA-N -1 0 292.291 1.598 10 5 CDBERM O=[N+]([O-])c1ccc(-c2cc([S@](=O)[O-])on2)cc1 ZINC000675062628 539084603 /nfs/dbraw/zinc/08/46/03/539084603.db2.gz JVKBZDDMTOBKDX-UHFFFAOYSA-N -1 0 254.223 1.830 10 5 CDBERM O=C([O-])[C@H](O)c1ccc(Br)c(F)c1[N+](=O)[O-] ZINC000396060746 342282005 /nfs/dbraw/zinc/28/20/05/342282005.db2.gz SHVXZSQAASGQOR-SSDOTTSWSA-N -1 0 294.032 1.614 10 5 CDBERM O=[N+]([O-])c1cccnc1S(=O)(=O)[N-]CCC1CC1 ZINC000594756556 342954683 /nfs/dbraw/zinc/95/46/83/342954683.db2.gz ATUHWIMYRVAIRK-UHFFFAOYSA-N -1 0 271.298 1.068 10 5 CDBERM CC(C)[C@H]([N-]S(=O)(=O)c1ncccc1[N+](=O)[O-])C1CC1 ZINC000595364347 343040503 /nfs/dbraw/zinc/04/05/03/343040503.db2.gz OJEWPWKJXJYJQY-NSHDSACASA-N -1 0 299.352 1.703 10 5 CDBERM O=c1[nH]ccc(NCC2(CF)CCOCC2)c1[N+](=O)[O-] ZINC000596253610 343275263 /nfs/dbraw/zinc/27/52/63/343275263.db2.gz CDTSYNKSFCEHLQ-UHFFFAOYSA-N -1 0 285.275 1.874 10 5 CDBERM CN(Cc1cnccn1)Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000092590769 342418037 /nfs/dbraw/zinc/41/80/37/342418037.db2.gz IWXINYJKENDAHH-UHFFFAOYSA-N -1 0 274.280 1.722 10 5 CDBERM O=C([O-])[C@@H](O)c1c(Br)cccc1[N+](=O)[O-] ZINC000238679599 362195637 /nfs/dbraw/zinc/19/56/37/362195637.db2.gz MTTVGZUILBQITC-ZETCQYMHSA-N -1 0 276.042 1.475 10 5 CDBERM C[C@H]1CCN(C(=O)c2cc([O-])ccc2[N+](=O)[O-])C[C@H]1CO ZINC000598786161 343898282 /nfs/dbraw/zinc/89/82/82/343898282.db2.gz RWKKSVLNEWVVDD-UWVGGRQHSA-N -1 0 294.307 1.391 10 5 CDBERM CC(C)(F)CNC(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000601687976 344224983 /nfs/dbraw/zinc/22/49/83/344224983.db2.gz KFOKRGAMERKAOC-UHFFFAOYSA-N -1 0 256.233 1.778 10 5 CDBERM C[C@@](Nc1ccc([N+](=O)[O-])c2nonc21)(C(=O)[O-])C1CC1 ZINC000084096479 178788065 /nfs/dbraw/zinc/78/80/65/178788065.db2.gz DVAUAVCLHPKLJT-LBPRGKRZSA-N -1 0 292.251 1.796 10 5 CDBERM CC(C)N(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@H]1CCOC1 ZINC000292954868 362521972 /nfs/dbraw/zinc/52/19/72/362521972.db2.gz VPBDBQGQGGTGFD-NSHDSACASA-N -1 0 294.307 1.940 10 5 CDBERM CO[C@@H]1CCC[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC000160573420 346171921 /nfs/dbraw/zinc/17/19/21/346171921.db2.gz PQMFYKCBFMUTTC-GXSJLCMTSA-N -1 0 280.280 1.598 10 5 CDBERM O=C([O-])[C@@H]1CCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])s1 ZINC000085322019 179015671 /nfs/dbraw/zinc/01/56/71/179015671.db2.gz YTCOKFVLWNBZPO-RNFRBKRXSA-N -1 0 284.293 1.639 10 5 CDBERM C[C@H](CC(=O)[O-])n1nnc2ccc([N+](=O)[O-])cc21 ZINC000584629520 346504570 /nfs/dbraw/zinc/50/45/70/346504570.db2.gz ATEKUXILWVXOHP-ZCFIWIBFSA-N -1 0 250.214 1.375 10 5 CDBERM CC[C@](C)(CO)C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000520427019 361512645 /nfs/dbraw/zinc/51/26/45/361512645.db2.gz YDPRVRZXKXEDGJ-GFCCVEGCSA-N -1 0 268.269 1.648 10 5 CDBERM O=C([O-])Cc1cc(F)cc([N+](=O)[O-])c1OC(F)F ZINC000575661536 373162007 /nfs/dbraw/zinc/16/20/07/373162007.db2.gz MNYXAODBNITDFC-UHFFFAOYSA-N -1 0 265.143 1.962 10 5 CDBERM COC(=O)Cc1cc([O-])c(Br)cc1[N+](=O)[O-] ZINC000575712114 373973323 /nfs/dbraw/zinc/97/33/23/373973323.db2.gz FPLXOIXWBUTHHZ-UHFFFAOYSA-N -1 0 290.069 1.778 10 5 CDBERM COC(=O)c1c([O-])ccc([N+](=O)[O-])c1Br ZINC000575712319 373973485 /nfs/dbraw/zinc/97/34/85/373973485.db2.gz IFPOJOLFUGQKSG-UHFFFAOYSA-N -1 0 276.042 1.850 10 5 CDBERM Nc1cc(C(F)(F)F)cc(CC(=O)[O-])c1[N+](=O)[O-] ZINC000575719735 374025570 /nfs/dbraw/zinc/02/55/70/374025570.db2.gz HSETWEVIWMJQKA-UHFFFAOYSA-N -1 0 264.159 1.823 10 5 CDBERM Nc1cc([N+](=O)[O-])c(CC(=O)[O-])cc1C(F)(F)F 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CNC(=O)[C@@H](NCc1cc([O-])ccc1[N+](=O)[O-])C(C)C ZINC000339074143 283385973 /nfs/dbraw/zinc/38/59/73/283385973.db2.gz OMRUTYGFAOKTDD-LBPRGKRZSA-N -1 0 281.312 1.161 10 5 CDBERM CCn1nccc1C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000166104196 359065301 /nfs/dbraw/zinc/06/53/01/359065301.db2.gz VEOZUNQHHRMEEV-UHFFFAOYSA-N -1 0 276.252 1.769 10 5 CDBERM CCN(CC(=O)OC)Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000338961808 359245341 /nfs/dbraw/zinc/24/53/41/359245341.db2.gz RZALNEPOZPZSLB-UHFFFAOYSA-N -1 0 268.269 1.295 10 5 CDBERM O=C(c1ccc([O-])c([N+](=O)[O-])c1)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000408414608 359756903 /nfs/dbraw/zinc/75/69/03/359756903.db2.gz LOMBRBCAWKLWPC-JBLDHEPKSA-N -1 0 292.291 1.143 10 5 CDBERM O=C([O-])Cc1ccc(C(F)(F)F)c([N+](=O)[O-])n1 ZINC000575345695 364042242 /nfs/dbraw/zinc/04/22/42/364042242.db2.gz POLGBMJFBVTFQO-UHFFFAOYSA-N -1 0 250.132 1.636 10 5 CDBERM CCOC(=O)[C@@H](CC)C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000412241129 240108505 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C[C@@H](CCC(=O)[O-])NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000070311053 374661209 /nfs/dbraw/zinc/66/12/09/374661209.db2.gz WQCWFLRFVWEFHE-QMMMGPOBSA-N -1 0 266.253 1.578 10 5 CDBERM Cc1nc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)c[nH]1 ZINC000070420276 374662749 /nfs/dbraw/zinc/66/27/49/374662749.db2.gz IPKXRXXVZNQXFH-UHFFFAOYSA-N -1 0 296.308 1.736 10 5 CDBERM Cc1cncc(CNC(=O)c2cc([O-])ccc2[N+](=O)[O-])c1 ZINC000354501099 375717814 /nfs/dbraw/zinc/71/78/14/375717814.db2.gz MSGRYUMECYMREA-UHFFFAOYSA-N -1 0 287.275 1.934 10 5 CDBERM O=C(N[C@@H]1[C@@H]2CCC[C@@H]21)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000428097557 247242422 /nfs/dbraw/zinc/24/24/22/247242422.db2.gz FCIMIQKWCDVSQM-ZSBIGDGJSA-N -1 0 262.265 1.829 10 5 CDBERM C[C@@](O)(COc1cc(F)c([N+](=O)[O-])cc1F)C(=O)[O-] ZINC000080196882 177624428 /nfs/dbraw/zinc/62/44/28/177624428.db2.gz BOMLQCUNZYWXQT-SNVBAGLBSA-N -1 0 277.179 1.087 10 5 CDBERM O=C(c1cccc([O-])c1[N+](=O)[O-])N1CCO[C@H](CF)C1 ZINC000413855963 391270433 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O=C(NCC[C@@H](O)C1CC1)c1ccc([N+](=O)[O-])cc1[O-] ZINC001606746387 1163980344 /nfs/dbraw/zinc/98/03/44/1163980344.db2.gz HNPDQQSCORFKAG-LLVKDONJSA-N -1 0 280.280 1.191 10 5 CDBERM O=C(/C=C\[C@H]1CCCO1)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000819431040 709793500 /nfs/dbraw/zinc/79/35/00/709793500.db2.gz OKZRGEQIURRWCM-AYYIZTPMSA-N -1 0 278.264 1.974 10 5 CDBERM CC1=NO[C@@H](CNC(=O)c2cccc([O-])c2[N+](=O)[O-])C1 ZINC000854802448 709847732 /nfs/dbraw/zinc/84/77/32/709847732.db2.gz MHQWOVGTTDAEFL-MRVPVSSYSA-N -1 0 279.252 1.195 10 5 CDBERM CCCCCC[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000849367703 711757134 /nfs/dbraw/zinc/75/71/34/711757134.db2.gz GDYJJLDQOFBGIO-UHFFFAOYSA-N -1 0 287.341 1.848 10 5 CDBERM CO[C@]1(C(=O)[O-])CCN(c2cc(C)ccc2[N+](=O)[O-])C1 ZINC000703777745 711759107 /nfs/dbraw/zinc/75/91/07/711759107.db2.gz SCVBTPNUKIGBBM-CYBMUJFWSA-N -1 0 280.280 1.583 10 5 CDBERM CN1C(=O)CCC[C@@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC001466628897 969981038 /nfs/dbraw/zinc/98/10/38/969981038.db2.gz KBRVHIHDVJSIHV-SNVBAGLBSA-N -1 0 293.279 1.250 10 5 CDBERM O=C(N[C@H]1CCC[C@@H](O)C1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000586522600 342465042 /nfs/dbraw/zinc/46/50/42/342465042.db2.gz AMYQEZPSBKOJCC-DTWKUNHWSA-N -1 0 280.280 1.334 10 5 CDBERM Cn1nc([N-]c2ncc(F)cc2[N+](=O)[O-])cc1C1CC1 ZINC000601165741 342485022 /nfs/dbraw/zinc/48/50/22/342485022.db2.gz FVIGYCQGPLZQJW-UHFFFAOYSA-N -1 0 277.259 1.905 10 5 CDBERM CC1(c2nc(=NC(=O)c3cc([N+](=O)[O-])c[nH]3)s[n-]2)CC1 ZINC000600226836 341987102 /nfs/dbraw/zinc/98/71/02/341987102.db2.gz CRVHJCHCOSSPGE-UHFFFAOYSA-N -1 0 293.308 1.500 10 5 CDBERM O=C(N[C@H]1CO[C@@H](C2CC2)C1)c1cccc([N+](=O)[O-])c1[O-] ZINC000600522444 342230015 /nfs/dbraw/zinc/23/00/15/342230015.db2.gz PMGVVFDSXNTWIG-BXKDBHETSA-N -1 0 292.291 1.598 10 5 CDBERM O=C([O-])c1ccnc(N[C@H]2CO[C@H](C3CC3)C2)c1[N+](=O)[O-] ZINC000600678280 342244058 /nfs/dbraw/zinc/24/40/58/342244058.db2.gz HTTFRLXUAPHSTA-SCZZXKLOSA-N -1 0 293.279 1.667 10 5 CDBERM CC[C@H](C)[C@H](C)[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000594751011 342954290 /nfs/dbraw/zinc/95/42/90/342954290.db2.gz SYZPWWALCDMTON-IUCAKERBSA-N -1 0 287.341 1.703 10 5 CDBERM CC1(C)OCC[C@@H]1CNc1nccc(C(=O)[O-])c1[N+](=O)[O-] ZINC000595280335 343022550 /nfs/dbraw/zinc/02/25/50/343022550.db2.gz DBMPLZCBVIGWKO-MRVPVSSYSA-N -1 0 295.295 1.915 10 5 CDBERM O=C([O-])[C@@H](CNC(=O)c1cccc([N+](=O)[O-])c1)C1CCC1 ZINC000596002383 343207130 /nfs/dbraw/zinc/20/71/30/343207130.db2.gz KMCGBCQJFQQGTM-LBPRGKRZSA-N -1 0 292.291 1.826 10 5 CDBERM O=C(NCCC1CSC1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000597789012 343635904 /nfs/dbraw/zinc/63/59/04/343635904.db2.gz IOMRKNBBINCEES-UHFFFAOYSA-N -1 0 282.321 1.783 10 5 CDBERM C[C@H]1CCC[C@@H](CNC(=O)c2cccc([O-])c2[N+](=O)[O-])O1 ZINC000598217289 343735594 /nfs/dbraw/zinc/73/55/94/343735594.db2.gz ULMVZQPSOLMARX-UWVGGRQHSA-N -1 0 294.307 1.988 10 5 CDBERM C[C@@H]1CN(C(=O)c2cc([O-])cc([N+](=O)[O-])c2)C[C@H](C)[C@H]1O ZINC000598182675 343730264 /nfs/dbraw/zinc/73/02/64/343730264.db2.gz BNXCXCYNXXLETF-WOFXILAISA-N -1 0 294.307 1.389 10 5 CDBERM O=C(c1cccc([O-])c1[N+](=O)[O-])N1CC[C@H]2COC[C@H]2C1 ZINC000598394806 343784660 /nfs/dbraw/zinc/78/46/60/343784660.db2.gz NHSDELBVLXYUAO-VHSXEESVSA-N -1 0 292.291 1.409 10 5 CDBERM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CC[C@@H]1C(F)F ZINC000601600754 344206878 /nfs/dbraw/zinc/20/68/78/344206878.db2.gz CIGGGEFCGDLOJO-MRVPVSSYSA-N -1 0 272.207 1.780 10 5 CDBERM COC[C@@H]1CN(Cc2cc([O-])ccc2[N+](=O)[O-])CCO1 ZINC000093528240 345628218 /nfs/dbraw/zinc/62/82/18/345628218.db2.gz QLDHBAIMCRYBQK-LBPRGKRZSA-N -1 0 282.296 1.148 10 5 CDBERM CC(C)C[C@H](CO)N(C)C(=O)c1cccc([O-])c1[N+](=O)[O-] ZINC000295151035 199374199 /nfs/dbraw/zinc/37/41/99/199374199.db2.gz FHDQBRFSNGSQII-SNVBAGLBSA-N -1 0 296.323 1.779 10 5 CDBERM C[C@H]1CC[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC000310922585 357214815 /nfs/dbraw/zinc/21/48/15/357214815.db2.gz JZONQHBMAVOMJG-CBAPKCEASA-N -1 0 250.254 1.829 10 5 CDBERM CO[C@H]1C[C@H](CC(=O)[O-])N(c2ccc([N+](=O)[O-])cn2)C1 ZINC000566297681 357451074 /nfs/dbraw/zinc/45/10/74/357451074.db2.gz KZRJIGCQLSXZAG-ZJUUUORDSA-N -1 0 281.268 1.058 10 5 CDBERM O=C([O-])COCCN(Cc1ccccc1[N+](=O)[O-])C1CC1 ZINC000567397162 358672546 /nfs/dbraw/zinc/67/25/46/358672546.db2.gz OJGBBPVUWZTGAW-UHFFFAOYSA-N -1 0 294.307 1.660 10 5 CDBERM O=C(NCCCCF)c1cccc([N+](=O)[O-])c1[O-] ZINC000381320174 359036156 /nfs/dbraw/zinc/03/61/56/359036156.db2.gz WOARWTVZTHZACM-UHFFFAOYSA-N -1 0 256.233 1.780 10 5 CDBERM O=C(N[C@H]1CCC[C@@H](CO)C1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000298172693 200352423 /nfs/dbraw/zinc/35/24/23/200352423.db2.gz CYOCXOOUUAJQDY-KOLCDFICSA-N -1 0 294.307 1.581 10 5 CDBERM Cc1cc([N+](=O)[O-])cnc1NCC1(C(=O)[O-])CCC1 ZINC000138563846 361642130 /nfs/dbraw/zinc/64/21/30/361642130.db2.gz XXFWXKLMRJWKHK-UHFFFAOYSA-N -1 0 265.269 1.965 10 5 CDBERM O=C([O-])c1cnc(OC(F)(F)F)cc1[N+](=O)[O-] ZINC000575375891 364097873 /nfs/dbraw/zinc/09/78/73/364097873.db2.gz VZJYJQFDOGVTNE-UHFFFAOYSA-N -1 0 252.104 1.587 10 5 CDBERM C[C@@H]1C[C@@H](CNC(=O)c2cc([O-])ccc2[N+](=O)[O-])[C@H](C)O1 ZINC000412650861 240308952 /nfs/dbraw/zinc/30/89/52/240308952.db2.gz KTUSZMZXMGKUID-UTLUCORTSA-N -1 0 294.307 1.844 10 5 CDBERM CC[C@@H](NC(=O)c1cccc([O-])c1[N+](=O)[O-])[C@@H](O)C(C)C ZINC000413978499 241003065 /nfs/dbraw/zinc/00/30/65/241003065.db2.gz PRDPNNARHKKYEO-MFKMUULPSA-N -1 0 296.323 1.826 10 5 CDBERM O=C([O-])[C@@H](O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000575338400 368393966 /nfs/dbraw/zinc/39/39/66/368393966.db2.gz XAQQMEFJVWSAIA-ZETCQYMHSA-N -1 0 265.143 1.732 10 5 CDBERM NC(=O)c1ccc([O-])c(Br)c1[N+](=O)[O-] ZINC000575692551 373867355 /nfs/dbraw/zinc/86/73/55/373867355.db2.gz YPJWKADCXPDUKK-UHFFFAOYSA-N -1 0 261.031 1.162 10 5 CDBERM Nc1cc([N+](=O)[O-])cc(CC(=O)[O-])c1Br ZINC000575714865 374017371 /nfs/dbraw/zinc/01/73/71/374017371.db2.gz OKMASQRXWATRJI-UHFFFAOYSA-N -1 0 275.058 1.567 10 5 CDBERM Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1CC(=O)[O-] ZINC000575719824 374025618 /nfs/dbraw/zinc/02/56/18/374025618.db2.gz LQLAPIVEINSCGE-UHFFFAOYSA-N -1 0 264.159 1.823 10 5 CDBERM C[C@H]1C[C@@H](CO)CN(C(=O)c2cccc([O-])c2[N+](=O)[O-])C1 ZINC000421972878 374346320 /nfs/dbraw/zinc/34/63/20/374346320.db2.gz STEHAIBULMFJED-VHSXEESVSA-N -1 0 294.307 1.391 10 5 CDBERM CC1(CNC(=O)c2ccc([N+](=O)[O-])cc2[O-])OCCCO1 ZINC000277609623 374797831 /nfs/dbraw/zinc/79/78/31/374797831.db2.gz TYIZVKKFBYLBGC-UHFFFAOYSA-N -1 0 296.279 1.183 10 5 CDBERM C[C@@H](O)C[C@@H](C)CNC(=O)c1cccc([O-])c1[N+](=O)[O-] ZINC000280715988 375015929 /nfs/dbraw/zinc/01/59/29/375015929.db2.gz BSADDNVVUIYMCK-RKDXNWHRSA-N -1 0 282.296 1.437 10 5 CDBERM CC[C@@H](C(=O)[O-])N(C)C(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000228391408 375755505 /nfs/dbraw/zinc/75/55/05/375755505.db2.gz RMRQMFZSOZACFP-NSHDSACASA-N -1 0 280.280 1.459 10 5 CDBERM Cn1cc(NC(=O)c2cc([O-])ccc2[N+](=O)[O-])ccc1=O ZINC000507543096 254102147 /nfs/dbraw/zinc/10/21/47/254102147.db2.gz ABJGFVPCHFGUCC-UHFFFAOYSA-N -1 0 289.247 1.251 10 5 CDBERM Cc1ccc([N+](=O)[O-])c(OC[C@](C)(O)C(=O)[O-])c1 ZINC000080195438 177623583 /nfs/dbraw/zinc/62/35/83/177623583.db2.gz KBTGAXKIYLKHOA-NSHDSACASA-N -1 0 255.226 1.118 10 5 CDBERM C[C@@H](O)C(C)(C)NC(=O)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000274776966 392086613 /nfs/dbraw/zinc/08/66/13/392086613.db2.gz JCFIMGGOCSBESX-SSDOTTSWSA-N -1 0 268.269 1.190 10 5 CDBERM C[C@@H](O)[C@@H]1CCN(C(=O)c2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000217316326 140163659 /nfs/dbraw/zinc/16/36/59/140163659.db2.gz QUXQRGKHFDJDAX-RKDXNWHRSA-N -1 0 280.280 1.143 10 5 CDBERM O=C(NCCOCC1CC1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000236560950 140240563 /nfs/dbraw/zinc/24/05/63/140240563.db2.gz SXJGDVGUHUUUTK-UHFFFAOYSA-N -1 0 280.280 1.457 10 5 CDBERM O=C(NC[C@H]1CCCOC1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000236561578 140241230 /nfs/dbraw/zinc/24/12/30/140241230.db2.gz MTJIXQQCTJLLAC-SECBINFHSA-N -1 0 280.280 1.457 10 5 CDBERM Cc1cc(CCNC(=O)c2cc([O-])cc([N+](=O)[O-])c2)on1 ZINC000343101853 152031825 /nfs/dbraw/zinc/03/18/25/152031825.db2.gz CUKMHUJMHHRPMZ-UHFFFAOYSA-N -1 0 291.263 1.569 10 5 CDBERM CCOC(=O)C[C@@H](C)NC(=O)c1cc([O-])ccc1[N+](=O)[O-] ZINC000354089027 156264843 /nfs/dbraw/zinc/26/48/43/156264843.db2.gz WIRJDVSRTZVMBJ-MRVPVSSYSA-N -1 0 296.279 1.372 10 5 CDBERM CC[C@H](NC(=O)c1cc([O-])ccc1[N+](=O)[O-])[C@H]1CCCO1 ZINC000354323210 156386443 /nfs/dbraw/zinc/38/64/43/156386443.db2.gz AOQGERCBDPSSII-WCQYABFASA-N -1 0 294.307 1.988 10 5 CDBERM O=C(Nc1nncn1C1CC1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000356183256 157387592 /nfs/dbraw/zinc/38/75/92/157387592.db2.gz CULHHFRXKNSSQE-UHFFFAOYSA-N -1 0 289.251 1.479 10 5 CDBERM C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000180056159 297147510 /nfs/dbraw/zinc/14/75/10/297147510.db2.gz MABYWUSIIRIIIP-RKDXNWHRSA-N -1 0 280.280 1.550 10 5 CDBERM O=C([O-])c1cnc(-n2cnc([N+](=O)[O-])c2)c(Cl)c1 ZINC000019810732 170878829 /nfs/dbraw/zinc/87/88/29/170878829.db2.gz JLXSMLFKMFBKFD-UHFFFAOYSA-N -1 0 268.616 1.527 10 5 CDBERM Cc1nn(-c2c([N+](=O)[O-])c(C)nn2C)c(C)c1CC(=O)[O-] ZINC000043299253 175000140 /nfs/dbraw/zinc/00/01/40/175000140.db2.gz HNSQZAHEMQGWFQ-UHFFFAOYSA-N -1 0 293.283 1.066 10 5 CDBERM CC[C@@H](C(=O)[O-])N(C)C(=O)c1cc([N+](=O)[O-])cn1C(C)C ZINC000044617140 175218436 /nfs/dbraw/zinc/21/84/36/175218436.db2.gz GERFWUVILCAMDR-JTQLQIEISA-N -1 0 297.311 1.912 10 5 CDBERM CC[C@H](C(=O)[O-])N(C)C(=O)COc1cccc([N+](=O)[O-])c1 ZINC000044616890 175218570 /nfs/dbraw/zinc/21/85/70/175218570.db2.gz KOOYGQLIOJBCTB-LLVKDONJSA-N -1 0 296.279 1.295 10 5 CDBERM C[C@]1(C(=O)[O-])CCCN1C(=O)c1ccc([N+](=O)[O-])c(F)c1 ZINC000079480930 177499612 /nfs/dbraw/zinc/49/96/12/177499612.db2.gz DCVXPOGHZCMKTA-CYBMUJFWSA-N -1 0 296.254 1.813 10 5 CDBERM CCN(C(=O)c1cccc([N+](=O)[O-])c1[O-])[C@H]1CCOC1 ZINC000312868813 270323320 /nfs/dbraw/zinc/32/33/20/270323320.db2.gz YMSNJMXFCMXNCG-VIFPVBQESA-N -1 0 280.280 1.551 10 5 CDBERM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1C[C@@H]2CC[C@@H](O)[C@@H]2C1 ZINC000230178333 280114779 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CCC/C=C\C(=O)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000851328647 698790664 /nfs/dbraw/zinc/79/06/64/698790664.db2.gz MJDYYCJSKCPATO-DAXSKMNVSA-N -1 0 299.308 1.151 10 5 CDBERM C/C=C(/CC)C(=O)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000851328341 849056096 /nfs/dbraw/zinc/05/60/96/849056096.db2.gz DNGBIIOBCCSQFJ-BAQGIRSFSA-N -1 0 299.308 1.151 10 5 CDBERM CO[C@@H]1CC[C@H](C)N(C(=O)c2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000870725787 849535902 /nfs/dbraw/zinc/53/59/02/849535902.db2.gz RZFOZISCIOXMJD-GXSJLCMTSA-N -1 0 294.307 1.940 10 5 CDBERM O=C(Nc1cnc2n[nH]cc2c1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC001179058391 915730179 /nfs/dbraw/zinc/73/01/79/915730179.db2.gz MNWYTSMXAPATPL-UHFFFAOYSA-N -1 0 299.246 1.824 10 5 CDBERM COCn1cc(NC(=O)c2cc([N+](=O)[O-])ccc2[O-])cn1 ZINC001142821722 937074163 /nfs/dbraw/zinc/07/41/63/937074163.db2.gz OAPWRYLTHLSLSD-UHFFFAOYSA-N -1 0 292.251 1.353 10 5 CDBERM COc1cccc([N+](=O)[O-])c1N[C@H](C)CC(=O)[O-] ZINC001118505839 937634839 /nfs/dbraw/zinc/63/48/39/937634839.db2.gz JHAKWLZPGKWRHH-SSDOTTSWSA-N -1 0 254.242 1.879 10 5 CDBERM O=C(Cc1cncc(O)c1)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC001295970682 954776333 /nfs/dbraw/zinc/77/63/33/954776333.db2.gz KCXDYTGXPSDIOG-UHFFFAOYSA-N -1 0 289.247 1.582 10 5 CDBERM Cc1cc(NCCOCCCO)cc(C(=O)[O-])c1[N+](=O)[O-] ZINC001328607058 955373112 /nfs/dbraw/zinc/37/31/12/955373112.db2.gz VCURFVRBPOQPGR-UHFFFAOYSA-N -1 0 298.295 1.412 10 5 CDBERM CCC[C@H](CCO)NC(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC001302450151 956014315 /nfs/dbraw/zinc/01/43/15/956014315.db2.gz IYUCPTYKFLHRTE-SNVBAGLBSA-N -1 0 282.296 1.581 10 5 CDBERM Cc1nc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2[O-])n[nH]1 ZINC001443202630 965393585 /nfs/dbraw/zinc/39/35/85/965393585.db2.gz LJAUXPDWSNUOLB-UHFFFAOYSA-N -1 0 297.658 1.633 10 5 CDBERM CCOc1cc(N(C)Cc2nc(=O)o[n-]2)ccc1[N+](=O)[O-] ZINC001472814908 970706801 /nfs/dbraw/zinc/70/68/01/970706801.db2.gz XROMMNYGDZQVIY-UHFFFAOYSA-N -1 0 294.267 1.306 10 5 CDBERM O=C(NCC[C@H]1CCCOC1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000600169187 341982473 /nfs/dbraw/zinc/98/24/73/341982473.db2.gz AAAVNTCUJHRICS-SNVBAGLBSA-N -1 0 294.307 1.847 10 5 CDBERM CC1(C)OC[C@H]2C[C@]21NC(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000600255657 341989736 /nfs/dbraw/zinc/98/97/36/341989736.db2.gz JXYIOIAXOZARPT-OTYXRUKQSA-N -1 0 292.291 1.598 10 5 CDBERM O=[N+]([O-])c1cc([S@@](=O)[O-])ccc1Br ZINC000125987218 539086104 /nfs/dbraw/zinc/08/61/04/539086104.db2.gz ZGKPCWUFTRSUIK-UHFFFAOYSA-N -1 0 266.072 1.938 10 5 CDBERM Cc1cc(S(=O)(=O)NC[C@H]2C[C@H]2C)c([N+](=O)[O-])s1 ZINC000601304266 342551051 /nfs/dbraw/zinc/55/10/51/342551051.db2.gz OTRDBRAWVASDPT-HTRCEHHLSA-N -1 0 290.366 1.899 10 5 CDBERM CC(C)C[C@H](C)[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000599266006 343992611 /nfs/dbraw/zinc/99/26/11/343992611.db2.gz LBIDIEGLXXDLMJ-QMMMGPOBSA-N -1 0 290.345 1.041 10 5 CDBERM O=C(NCC[C@H]1CCCO1)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000611553682 346822145 /nfs/dbraw/zinc/82/21/45/346822145.db2.gz WPYVIZNUBTUFGN-GFCCVEGCSA-N -1 0 280.280 1.599 10 5 CDBERM CC1(C)CCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000593560243 342809625 /nfs/dbraw/zinc/80/96/25/342809625.db2.gz SVHPIXPUTIDROL-JTQLQIEISA-N -1 0 299.352 1.847 10 5 CDBERM CC(C)n1cnc(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)n1 ZINC000593784663 342839341 /nfs/dbraw/zinc/83/93/41/342839341.db2.gz UCZXFUYTLNVKST-UHFFFAOYSA-N -1 0 291.267 1.725 10 5 CDBERM CC[C@H](C(=O)[O-])N(C)C(=O)CCc1cccc([N+](=O)[O-])c1 ZINC000593922661 342852324 /nfs/dbraw/zinc/85/23/24/342852324.db2.gz DQQRUMKTDTWHAW-GFCCVEGCSA-N -1 0 294.307 1.849 10 5 CDBERM CO[C@H]1C[C@@H](CNC(=O)c2ccc([N+](=O)[O-])c([O-])c2)C1 ZINC000600800382 342250027 /nfs/dbraw/zinc/25/00/27/342250027.db2.gz KIUGOCNMTDKREE-WAAGHKOSSA-N -1 0 280.280 1.455 10 5 CDBERM O=C(C[C@@]1(C(=O)[O-])CCOC1)Nc1cccc([N+](=O)[O-])c1 ZINC000594659272 342936151 /nfs/dbraw/zinc/93/61/51/342936151.db2.gz ANFPDBNEVOYQAP-ZDUSSCGKSA-N -1 0 294.263 1.415 10 5 CDBERM CCCC1(C[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])CC1 ZINC000594761695 342955493 /nfs/dbraw/zinc/95/54/93/342955493.db2.gz VYKHLPQTKRPGQQ-UHFFFAOYSA-N -1 0 299.352 1.848 10 5 CDBERM Cc1cc([N+](=O)[O-])ccc1C(=O)N[C@@](C)(CCF)C(=O)[O-] ZINC000595249828 343010922 /nfs/dbraw/zinc/01/09/22/343010922.db2.gz KSEKWAKPEBONHC-ZDUSSCGKSA-N -1 0 298.270 1.836 10 5 CDBERM O=C([O-])[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1)C1CCC1 ZINC000596002380 343207128 /nfs/dbraw/zinc/20/71/28/343207128.db2.gz KMCGBCQJFQQGTM-GFCCVEGCSA-N -1 0 292.291 1.826 10 5 CDBERM Cc1cn2c(n1)CN(Cc1cc([O-])ccc1[N+](=O)[O-])CC2 ZINC000611983819 346949254 /nfs/dbraw/zinc/94/92/54/346949254.db2.gz NPNQEUDFTPYDJQ-UHFFFAOYSA-N -1 0 288.307 1.821 10 5 CDBERM COC[C@H](CCNC(=O)c1cccc([O-])c1[N+](=O)[O-])OC ZINC000597894946 343660636 /nfs/dbraw/zinc/66/06/36/343660636.db2.gz WVNIVUIHGQNKPF-VIFPVBQESA-N -1 0 298.295 1.082 10 5 CDBERM C[C@]12COC[C@H]1CN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])C2 ZINC000598222621 343737113 /nfs/dbraw/zinc/73/71/13/343737113.db2.gz AWQAFQDCUFSHCN-OTYXRUKQSA-N -1 0 292.291 1.409 10 5 CDBERM C[C@@]12COC[C@@H]1CN(C(=O)c1cc([O-])ccc1[N+](=O)[O-])C2 ZINC000598225100 343737733 /nfs/dbraw/zinc/73/77/33/343737733.db2.gz LKXXTBSZKBNOFR-LKFCYVNXSA-N -1 0 292.291 1.409 10 5 CDBERM C[C@@H]1CN(C(=O)c2cccc([O-])c2[N+](=O)[O-])C[C@@H](C)C1=O ZINC000598113113 343716551 /nfs/dbraw/zinc/71/65/51/343716551.db2.gz LKRGSBYPMFCKQO-RKDXNWHRSA-N -1 0 292.291 1.598 10 5 CDBERM O=C(N[C@H]1C[C@@H](O)C12CCC2)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000598302110 343758724 /nfs/dbraw/zinc/75/87/24/343758724.db2.gz DQZKFDAKEAXDKI-NWDGAFQWSA-N -1 0 292.291 1.334 10 5 CDBERM C[C@@H]1CN(C(=O)c2cccc([O-])c2[N+](=O)[O-])C[C@@]1(C)CO ZINC000598440282 343797978 /nfs/dbraw/zinc/79/79/78/343797978.db2.gz GSUGAYNYQCFRQT-OTYXRUKQSA-N -1 0 294.307 1.391 10 5 CDBERM O=C(c1cc([O-])ccc1[N+](=O)[O-])N1CCC[C@@H](F)C1 ZINC000515491424 362320565 /nfs/dbraw/zinc/32/05/65/362320565.db2.gz AVLFQZHXXFHESA-MRVPVSSYSA-N -1 0 268.244 1.875 10 5 CDBERM O=C([O-])[C@H]1CCC[C@@H]1Nc1ncccc1[N+](=O)[O-] ZINC000085329008 179019652 /nfs/dbraw/zinc/01/96/52/179019652.db2.gz NIELYGDTOBCWIM-YUMQZZPRSA-N -1 0 251.242 1.655 10 5 CDBERM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CC2(CC(F)C2)C1 ZINC000611080138 346601024 /nfs/dbraw/zinc/60/10/24/346601024.db2.gz GONVDAKRKGPQTK-UHFFFAOYSA-N -1 0 280.255 1.875 10 5 CDBERM O=C(c1ccc([O-])c([N+](=O)[O-])c1)N1CC2(CC(F)C2)C1 ZINC000612556219 347206320 /nfs/dbraw/zinc/20/63/20/347206320.db2.gz QLGYTLXEHGPLJT-UHFFFAOYSA-N -1 0 280.255 1.875 10 5 CDBERM Cc1ccc(N[C@@]2(C(=O)[O-])CCOC2)c([N+](=O)[O-])c1 ZINC000085857394 179189363 /nfs/dbraw/zinc/18/93/63/179189363.db2.gz GBWVRZAAGSOJCH-LBPRGKRZSA-N -1 0 266.253 1.559 10 5 CDBERM CC[C@@H]1CCN1C(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000293650916 362805573 /nfs/dbraw/zinc/80/55/73/362805573.db2.gz AEMVEJVANVATDD-SECBINFHSA-N -1 0 250.254 1.925 10 5 CDBERM COC(=O)CCCCNC(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000070882555 349116970 /nfs/dbraw/zinc/11/69/70/349116970.db2.gz FLFGROSMQZUTMF-UHFFFAOYSA-N -1 0 296.279 1.374 10 5 CDBERM CC(C)N(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1CCOC1 ZINC000292954867 198475358 /nfs/dbraw/zinc/47/53/58/198475358.db2.gz VPBDBQGQGGTGFD-LLVKDONJSA-N -1 0 294.307 1.940 10 5 CDBERM O=C(NCCC(F)(F)F)c1cc([O-])ccc1[N+](=O)[O-] ZINC000236580236 140241376 /nfs/dbraw/zinc/24/13/76/140241376.db2.gz QUYGEIRHNNXYKA-UHFFFAOYSA-N -1 0 278.186 1.983 10 5 CDBERM COC(=O)c1[n-]n(C)c(=O)c1-c1cccc([N+](=O)[O-])c1 ZINC000725264858 538455761 /nfs/dbraw/zinc/45/57/61/538455761.db2.gz MHGXATIJICLEBU-UHFFFAOYSA-N -1 0 277.236 1.488 10 5 CDBERM C[C@@H](CO)[C@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000182122591 357409284 /nfs/dbraw/zinc/40/92/84/357409284.db2.gz JFCLJWUDJFMFEU-YUMQZZPRSA-N -1 0 268.269 1.047 10 5 CDBERM C[C@@H]1[C@@H](O)CCCN1C(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC000296305068 357663071 /nfs/dbraw/zinc/66/30/71/357663071.db2.gz ZWGYWRIUMZQEOG-KCJUWKMLSA-N -1 0 280.280 1.286 10 5 CDBERM CC1(C)[C@H](O)CCN1C(=O)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000361160138 357812454 /nfs/dbraw/zinc/81/24/54/357812454.db2.gz UIDPZNDTYMZPPR-LLVKDONJSA-N -1 0 280.280 1.286 10 5 CDBERM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cccc2ncnn21 ZINC000361658088 358408120 /nfs/dbraw/zinc/40/81/20/358408120.db2.gz XFYPUMVMRSPIRJ-UHFFFAOYSA-N -1 0 299.246 1.595 10 5 CDBERM CN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1nncs1 ZINC000436657152 359067114 /nfs/dbraw/zinc/06/71/14/359067114.db2.gz IBROCONWHBXQAQ-UHFFFAOYSA-N -1 0 280.265 1.429 10 5 CDBERM CC[C@H](OC)C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000275115611 192920205 /nfs/dbraw/zinc/92/02/05/192920205.db2.gz MEPOSGFFOAVLKL-JTQLQIEISA-N -1 0 254.242 1.664 10 5 CDBERM O=C([O-])c1ccnc(N2C[C@@H]3C[C@H]2CS3)c1[N+](=O)[O-] ZINC000582005581 364060543 /nfs/dbraw/zinc/06/05/43/364060543.db2.gz AKBMOFSYKLSMRW-BQBZGAKWSA-N -1 0 281.293 1.382 10 5 CDBERM O=C([O-])Cc1cc(OC(F)(F)F)c([N+](=O)[O-])cn1 ZINC000575375738 364100495 /nfs/dbraw/zinc/10/04/95/364100495.db2.gz LVYDDZROUWPAFG-UHFFFAOYSA-N -1 0 266.131 1.516 10 5 CDBERM COc1c(OC(F)F)c(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000575396889 364741051 /nfs/dbraw/zinc/74/10/51/364741051.db2.gz ZRQDBHVBLDYBGT-UHFFFAOYSA-N -1 0 263.152 1.903 10 5 CDBERM Cc1c(OC(F)(F)F)cc([N+](=O)[O-])cc1[C@@H](O)C(=O)[O-] ZINC000575673069 373647014 /nfs/dbraw/zinc/64/70/14/373647014.db2.gz AGXBCZDTOADEOD-MRVPVSSYSA-N -1 0 295.169 1.920 10 5 CDBERM Cc1c(OC(F)(F)F)ccc([N+](=O)[O-])c1[C@@H](O)C(=O)[O-] ZINC000575674164 373671002 /nfs/dbraw/zinc/67/10/02/373671002.db2.gz PPIIGPJXJRRKLE-MRVPVSSYSA-N -1 0 295.169 1.920 10 5 CDBERM Nc1c(C(=O)[O-])ccc([N+](=O)[O-])c1C(F)(F)F ZINC000575719733 374024600 /nfs/dbraw/zinc/02/46/00/374024600.db2.gz HMURMQSWINTFFK-UHFFFAOYSA-N -1 0 250.132 1.894 10 5 CDBERM C[C@@H]1CCO[C@@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000092546725 374698202 /nfs/dbraw/zinc/69/82/02/374698202.db2.gz HIJATYWDVDQGJC-HQJQHLMTSA-N -1 0 266.253 1.664 10 5 CDBERM CN(C[C@@H]1CCCCO1)C(=O)c1cccc([O-])c1[N+](=O)[O-] ZINC000280660675 375010605 /nfs/dbraw/zinc/01/06/05/375010605.db2.gz 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CC1(C)OCC[C@@H]1NC(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000295857618 281408393 /nfs/dbraw/zinc/40/83/93/281408393.db2.gz KKCUZUOOGXUSDU-NSHDSACASA-N -1 0 280.280 1.598 10 5 CDBERM C[C@H](O)[C@H]1CCCN(C(=O)c2cccc([O-])c2[N+](=O)[O-])C1 ZINC000560206311 290477589 /nfs/dbraw/zinc/47/75/89/290477589.db2.gz DZFKTJJZZQTMNJ-UWVGGRQHSA-N -1 0 294.307 1.533 10 5 CDBERM C[C@H]1CN(C(=O)c2cc([O-])ccc2[N+](=O)[O-])CCCO1 ZINC000235675239 300188025 /nfs/dbraw/zinc/18/80/25/300188025.db2.gz QQKHDVVSULFZPI-VIFPVBQESA-N -1 0 280.280 1.551 10 5 CDBERM O=C(N[C@@H]1[C@@H]2CCC[C@@H]21)c1cc([N+](=O)[O-])ccc1[O-] ZINC000436824105 303911594 /nfs/dbraw/zinc/91/15/94/303911594.db2.gz YSQBVYCDEDPXNV-BZBKMWRSSA-N -1 0 262.265 1.829 10 5 CDBERM CCCNC(=O)CN(C)c1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC000070232523 519874177 /nfs/dbraw/zinc/87/41/77/519874177.db2.gz KJTDQWNCGJAGKT-UHFFFAOYSA-N -1 0 295.295 1.255 10 5 CDBERM CCCn1cc([N+](=O)[O-])cc1C(=O)N[C@@H](C(=O)[O-])C1CC1 ZINC000054504099 521656037 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O=C([O-])C[C@H]1CCCN(c2cc([N+](=O)[O-])ccn2)C1 ZINC000054297632 527635314 /nfs/dbraw/zinc/63/53/14/527635314.db2.gz YFUYZZNZHNOKBQ-SECBINFHSA-N -1 0 265.269 1.681 10 5 CDBERM O=C(N[C@H]1CC[C@@H](CO)CC1)c1cccc([N+](=O)[O-])c1[O-] ZINC000129127241 1158945113 /nfs/dbraw/zinc/94/51/13/1158945113.db2.gz SJXYYRYQGMAVLX-MGCOHNPYSA-N -1 0 294.307 1.581 10 5 CDBERM C[C@@H]1CCOCCN1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000809764809 1163086297 /nfs/dbraw/zinc/08/62/97/1163086297.db2.gz JEPUMQQPDWLGPO-SNVBAGLBSA-N -1 0 266.297 1.911 10 5 CDBERM COc1ccc([N+](=O)[O-])c(C(=O)NC2CC(C(=O)[O-])C2)c1 ZINC000864204885 1164516899 /nfs/dbraw/zinc/51/68/99/1164516899.db2.gz WSORUHBNGJKFKZ-UHFFFAOYSA-N -1 0 294.263 1.196 10 5 CDBERM O=C(NOCc1ccccn1)c1cccc([N+](=O)[O-])c1[O-] ZINC001629522208 1166146563 /nfs/dbraw/zinc/14/65/63/1166146563.db2.gz AHZWXICKOKDRRO-UHFFFAOYSA-N -1 0 289.247 1.557 10 5 CDBERM Cc1ncccc1CNC(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC001631525690 1166285069 /nfs/dbraw/zinc/28/50/69/1166285069.db2.gz ICHRMZFBHGBLFD-UHFFFAOYSA-N -1 0 287.275 1.934 10 5 CDBERM