smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])Cc1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005041435 304089142 /nfs/dbraw/zinc/08/91/42/304089142.db2.gz UQIAMVZYBJUWOP-UHFFFAOYSA-N -1 0 331.353 3.031 50 5 EGBARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2SC(=O)NC2=O)o1 ZINC000001083119 452645095 /nfs/dbraw/zinc/64/50/95/452645095.db2.gz CSEGPJKOBMQLKD-NTUHNPAUSA-N -1 0 330.321 3.487 50 5 EGBARM O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001529745 452667206 /nfs/dbraw/zinc/66/72/06/452667206.db2.gz MHSVUSZEHNVFKW-UHFFFAOYSA-N -1 0 340.184 3.061 50 5 in-vivo EGBARM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000004694404 452812863 /nfs/dbraw/zinc/81/28/63/452812863.db2.gz ZDYHZGPDKUYBBY-UHFFFAOYSA-N -1 0 336.369 3.021 50 5 EGBARM Cc1ccc(C[C@@H](CC(=O)[O-])C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000004801837 452819395 /nfs/dbraw/zinc/81/93/95/452819395.db2.gz GDDQPBOPOSQARD-AWEZNQCLSA-N -1 0 342.351 3.175 50 5 EGBARM C[C@H](Nc1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)n1)C(=O)[O-] ZINC000004906999 201626099 /nfs/dbraw/zinc/62/60/99/201626099.db2.gz PXAIABASPLKSON-JTQLQIEISA-N -1 0 338.323 3.090 50 5 EGBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccc1C(=O)[O-] ZINC000004727915 452815619 /nfs/dbraw/zinc/81/56/19/452815619.db2.gz JZDZIAQQNLVRPM-UHFFFAOYSA-N -1 0 346.364 3.332 50 5 EGBARM O=C([N-]c1nnc(-c2cc3ccccc3o2)o1)c1ccc([N+](=O)[O-])o1 ZINC000009828020 453263475 /nfs/dbraw/zinc/26/34/75/453263475.db2.gz QLZUBYCHDFVZKP-UHFFFAOYSA-N -1 0 340.251 3.236 50 5 EGBARM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1 ZINC000035982157 453925524 /nfs/dbraw/zinc/92/55/24/453925524.db2.gz LLRXRJMVDMOSIT-UHFFFAOYSA-N -1 0 337.129 3.315 50 5 EGBARM O=[N+]([O-])c1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1 ZINC000000068063 462540778 /nfs/dbraw/zinc/54/07/78/462540778.db2.gz DBTQWTXMRQIJBP-UHFFFAOYSA-N -1 0 335.366 3.005 50 5 EGBARM Cc1cc([N+](=O)[O-])c(Cl)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000004577134 210224268 /nfs/dbraw/zinc/22/42/68/210224268.db2.gz ZCWHGYXVBWBFEP-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000035889470 202310678 /nfs/dbraw/zinc/31/06/78/202310678.db2.gz CGWBCAQMXJFWBU-UHFFFAOYSA-N -1 0 345.380 3.044 50 5 in-vivo EGBARM O=C([O-])c1cccc(Nc2c3ccccc3oc(=O)c2[N+](=O)[O-])c1 ZINC000003900622 201584070 /nfs/dbraw/zinc/58/40/70/201584070.db2.gz YPRUGEVENCTFEC-UHFFFAOYSA-N -1 0 326.264 3.143 50 5 EGBARM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000004756021 452817458 /nfs/dbraw/zinc/81/74/58/452817458.db2.gz FJNRVJZACXZYKF-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM C[C@H](c1ccccc1)[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004578265 210225216 /nfs/dbraw/zinc/22/52/16/210225216.db2.gz UGXHKSKQAHQMIS-WBMJQRKESA-N -1 0 342.351 3.428 50 5 EGBARM Cc1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])o3)o2)cc1C ZINC000005372035 452863266 /nfs/dbraw/zinc/86/32/66/452863266.db2.gz NHHSMEGPXHOOCS-UHFFFAOYSA-N -1 0 328.284 3.107 50 5 EGBARM CC(C)Oc1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000448483 452594479 /nfs/dbraw/zinc/59/44/79/452594479.db2.gz ZHILBRRLZPQENS-UHFFFAOYSA-N -1 0 336.369 3.183 50 5 EGBARM Cc1ccc(S(=O)(=O)[N-]c2cccc3cccnc32)c([N+](=O)[O-])c1 ZINC000000614127 452632049 /nfs/dbraw/zinc/63/20/49/452632049.db2.gz RDTYRMMBLYMRPW-UHFFFAOYSA-N -1 0 343.364 3.252 50 5 EGBARM O=C([O-])c1ccccc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000005123736 452837417 /nfs/dbraw/zinc/83/74/17/452837417.db2.gz ZPZUMLRLOBUPQV-UHFFFAOYSA-N -1 0 346.364 3.165 50 5 EGBARM O=C(Nc1ccccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000018194853 453647667 /nfs/dbraw/zinc/64/76/67/453647667.db2.gz RICALGPIFZWNLQ-UHFFFAOYSA-N -1 0 337.675 3.114 50 5 EGBARM O=[N+]([O-])c1ccc([O-])c(/C=C/c2ccc(CN3CCOCC3)cc2)c1 ZINC000067321413 453921558 /nfs/dbraw/zinc/92/15/58/453921558.db2.gz INPIXWFHFYLFKR-AATRIKPKSA-N -1 0 340.379 3.303 50 5 EGBARM COc1ccc(OC)c(/C=C(/C(=O)[O-])c2ccc([N+](=O)[O-])cc2)c1 ZINC000071770230 203111864 /nfs/dbraw/zinc/11/18/64/203111864.db2.gz RYASRGJGUIREJM-XNTDXEJSSA-N -1 0 329.308 3.237 50 5 EGBARM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000342787 452565959 /nfs/dbraw/zinc/56/59/59/452565959.db2.gz USYCZQRNASAGEN-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM CSc1nnc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1 ZINC000004086634 452792487 /nfs/dbraw/zinc/79/24/87/452792487.db2.gz CBWFWVPTLCUSHX-UHFFFAOYSA-N -1 0 330.778 3.074 50 5 EGBARM COc1cc(CN2CCCC[C@@H]2c2cccnc2)cc([N+](=O)[O-])c1[O-] ZINC000022022983 202077366 /nfs/dbraw/zinc/07/73/66/202077366.db2.gz GDEGTDIPZDPPNG-OAHLLOKOSA-N -1 0 343.383 3.431 50 5 EGBARM Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)c3ccccc3[N+](=O)[O-])c2c1 ZINC000004897884 205723522 /nfs/dbraw/zinc/72/35/22/205723522.db2.gz VRZVUGZOVAABDR-UHFFFAOYSA-N -1 0 339.307 3.335 50 5 EGBARM CCSc1nnc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1 ZINC000002737784 452719302 /nfs/dbraw/zinc/71/93/02/452719302.db2.gz XTZVNIZSMACGEK-UHFFFAOYSA-N -1 0 344.805 3.464 50 5 EGBARM Cc1cccc(C[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1 ZINC000005548028 452882159 /nfs/dbraw/zinc/88/21/59/452882159.db2.gz XZDLOWSUFHTFDL-AWEZNQCLSA-N -1 0 342.351 3.175 50 5 EGBARM Cc1cccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000003876599 210081375 /nfs/dbraw/zinc/08/13/75/210081375.db2.gz BNXVEFCVHUGCIB-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000001848285 304001919 /nfs/dbraw/zinc/00/19/19/304001919.db2.gz BISRCLVJCPIZKH-UHFFFAOYSA-N -1 0 337.675 3.114 50 5 EGBARM Cc1ccc(Cc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])o3)o2)cc1C ZINC000035588377 213040530 /nfs/dbraw/zinc/04/05/30/213040530.db2.gz CSXHTSNZTPHCTB-UHFFFAOYSA-N -1 0 342.311 3.031 50 5 EGBARM Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000000300492 209524274 /nfs/dbraw/zinc/52/42/74/209524274.db2.gz VBWYYHYBEASJDO-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000000168280 452525221 /nfs/dbraw/zinc/52/52/21/452525221.db2.gz RQEDROVKDSSXIB-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM Cc1c([N+](=O)[O-])cc(C([O-])(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000001309220 452653637 /nfs/dbraw/zinc/65/36/37/452653637.db2.gz WYUICDYSHXLKKP-UHFFFAOYSA-N -1 0 348.155 3.124 50 5 EGBARM O=C([O-])C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000004653729 210238777 /nfs/dbraw/zinc/23/87/77/210238777.db2.gz MCMWWGMJMQAINJ-AWEZNQCLSA-N -1 0 348.742 3.194 50 5 EGBARM Nc1nc[n-]c(=NNc2c(Cl)cc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000005524036 303505950 /nfs/dbraw/zinc/50/59/50/303505950.db2.gz ACIGLURVLFRLDY-UHFFFAOYSA-N -1 0 349.565 3.366 50 5 EGBARM O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000000074714 452501136 /nfs/dbraw/zinc/50/11/36/452501136.db2.gz JMXFZFBNDCPIRV-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM O=C([O-])Cn1c2c(c(=S)nc1-c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000000079483 304090838 /nfs/dbraw/zinc/09/08/38/304090838.db2.gz JGBOXLDSXOBXFA-UHFFFAOYSA-N -1 0 345.380 3.151 50 5 EGBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(Cl)=CC[C@@H]1C(=O)[O-] ZINC000004872975 210309696 /nfs/dbraw/zinc/30/96/96/210309696.db2.gz WFDJGURPJQXYNQ-NWDGAFQWSA-N -1 0 338.747 3.075 50 5 EGBARM O=C([O-])c1c2c(sc1NC(=O)c1ccccc1[N+](=O)[O-])CCCC2 ZINC000004814986 210284449 /nfs/dbraw/zinc/28/44/49/210284449.db2.gz OKGUWAGOSCISBC-UHFFFAOYSA-N -1 0 346.364 3.486 50 5 EGBARM Cc1cc([O-])c([C@H](C[N+](=O)[O-])c2ccc(Cl)cc2Cl)c(=O)o1 ZINC000013146878 453449406 /nfs/dbraw/zinc/44/94/06/453449406.db2.gz QBKJIWKPHMAASG-SNVBAGLBSA-N -1 0 344.150 3.369 50 5 EGBARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1ccc(F)cc1 ZINC000100848908 219108640 /nfs/dbraw/zinc/10/86/40/219108640.db2.gz LIYNJQCDMODWAP-MRXNPFEDSA-N -1 0 341.342 3.434 50 5 EGBARM O=c1[n-]c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1 ZINC000011990963 211275979 /nfs/dbraw/zinc/27/59/79/211275979.db2.gz YEXRWNZQOXUIFO-UHFFFAOYSA-N -1 0 340.364 3.445 50 5 EGBARM Cc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000004919513 301643390 /nfs/dbraw/zinc/64/33/90/301643390.db2.gz NYUKVYBHNLQAEJ-QWRGUYRKSA-N -1 0 338.747 3.075 50 5 EGBARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000304861 452558139 /nfs/dbraw/zinc/55/81/39/452558139.db2.gz SHTONDFNULJRHU-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM Cc1ccc(C)c(N2CCN(Cc3ccc([O-])c([N+](=O)[O-])c3)CC2)c1 ZINC000004639267 452810271 /nfs/dbraw/zinc/81/02/71/452810271.db2.gz GDECQKJXWBQPMX-UHFFFAOYSA-N -1 0 341.411 3.239 50 5 EGBARM O=C([O-])C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000005184919 452843820 /nfs/dbraw/zinc/84/38/20/452843820.db2.gz DVNLHVMYCPRPAV-AWEZNQCLSA-N -1 0 348.742 3.194 50 5 EGBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)c1 ZINC000005344655 452860613 /nfs/dbraw/zinc/86/06/13/452860613.db2.gz SNXJPYGRLUNCAS-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM Cc1cccc(-n2c3cccc(Cl)c3cc3c(=O)[n-]c(=O)nc2-3)c1 ZINC000008743105 453230503 /nfs/dbraw/zinc/23/05/03/453230503.db2.gz IXGSPWBJFQAYMM-UHFFFAOYSA-N -1 0 337.766 3.141 50 5 EGBARM CCN(CC)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000289243 452554693 /nfs/dbraw/zinc/55/46/93/452554693.db2.gz KGPZCNCGCLTMKT-UHFFFAOYSA-N -1 0 349.412 3.242 50 5 EGBARM Cc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000003833667 210078913 /nfs/dbraw/zinc/07/89/13/210078913.db2.gz RNILVZUJVGYJJZ-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM O=C([O-])C1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1 ZINC000003671894 210074176 /nfs/dbraw/zinc/07/41/76/210074176.db2.gz OJPQBEOHCXLKHL-UHFFFAOYSA-N -1 0 333.369 3.019 50 5 EGBARM O=C([O-])c1ccc(Nc2c3ccccc3oc(=O)c2[N+](=O)[O-])cc1 ZINC000004859529 304248645 /nfs/dbraw/zinc/24/86/45/304248645.db2.gz HQHJBGKMQVDVAN-UHFFFAOYSA-N -1 0 326.264 3.143 50 5 EGBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccccc3)cc2)[nH]1 ZINC000005050250 210375995 /nfs/dbraw/zinc/37/59/95/210375995.db2.gz NPYMEAFZOVNAJW-DHZHZOJOSA-N -1 0 335.319 3.221 50 5 EGBARM O=C(Nc1ccc([N+](=O)[O-])cc1[O-])c1ccccc1Br ZINC000004833621 210292354 /nfs/dbraw/zinc/29/23/54/210292354.db2.gz CVHMAHMOQWBOGT-UHFFFAOYSA-N -1 0 337.129 3.315 50 5 EGBARM O=C(Nc1cc(Cl)ccc1[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004745728 210268894 /nfs/dbraw/zinc/26/88/94/210268894.db2.gz PJPWSMZCLJNLNH-UHFFFAOYSA-N -1 0 337.675 3.114 50 5 EGBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(C(F)(F)F)cc1 ZINC000006362292 304810478 /nfs/dbraw/zinc/81/04/78/304810478.db2.gz WKFRSJDQISNPBD-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM COC(=O)c1sccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000000168338 452525740 /nfs/dbraw/zinc/52/57/40/452525740.db2.gz UHTVMFLVMLODPT-UHFFFAOYSA-N -1 0 340.744 3.349 50 5 EGBARM Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(Cl)=CC[C@H]1C(=O)[O-] ZINC000004724585 452815435 /nfs/dbraw/zinc/81/54/35/452815435.db2.gz CKXCPWFQVQRYAL-VXGBXAGGSA-N -1 0 338.747 3.075 50 5 EGBARM O=C(Nc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1[O-] ZINC000004014143 304009064 /nfs/dbraw/zinc/00/90/64/304009064.db2.gz DEEYQRIHKKDHFU-UHFFFAOYSA-N -1 0 337.129 3.315 50 5 EGBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cc1F ZINC000000461242 452598309 /nfs/dbraw/zinc/59/83/09/452598309.db2.gz VTSHZOFDPJZHCI-UHFFFAOYSA-N -1 0 330.724 3.188 50 5 EGBARM COc1cc(C=Cc2cc(=O)c3ccccc3[nH]2)c([O-])c([N+](=O)[O-])c1 ZINC000015016937 453552206 /nfs/dbraw/zinc/55/22/06/453552206.db2.gz IVDKCGAHFWMBRO-VOTSOKGWSA-N -1 0 338.319 3.321 50 5 EGBARM CCCCc1c([O-])c2c(=O)n3c4c(cccc4c2oc1=O)CCC3 ZINC000006204220 282978598 /nfs/dbraw/zinc/97/85/98/282978598.db2.gz FEIDKTHAFXXGKT-UHFFFAOYSA-N -1 0 325.364 3.102 50 5 EGBARM O=C([O-])c1cc([N+](=O)[O-])cnc1Nc1cccc(C(F)(F)F)c1 ZINC000004457438 304228059 /nfs/dbraw/zinc/22/80/59/304228059.db2.gz BUVJTBBWHAQFHP-UHFFFAOYSA-N -1 0 327.218 3.450 50 5 EGBARM Cc1cc2c3oc(=O)cc([O-])c3c(=O)n3c2c(c1)[C@H](C)CC3(C)C ZINC000334160951 258015784 /nfs/dbraw/zinc/01/57/84/258015784.db2.gz PLSMMIDXRWVZCL-SNVBAGLBSA-N -1 0 325.364 3.364 50 5 EGBARM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000272592 452552656 /nfs/dbraw/zinc/55/26/56/452552656.db2.gz HCVQLYDPMCTTLR-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM COc1ccc([N+](=O)[O-])cc1[N-]c1sc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000095676830 1292946848 /nfs/dbraw/zinc/94/68/48/1292946848.db2.gz DCTNCTYILYPGBD-UHFFFAOYSA-N -1 0 340.273 3.225 50 5 EGBARM Cc1ccc2cccc(S(=O)(=O)[N-]c3ccc([N+](=O)[O-])cc3)c2n1 ZINC000004998785 210355889 /nfs/dbraw/zinc/35/58/89/210355889.db2.gz FOGREFBUACPGKO-UHFFFAOYSA-N -1 0 343.364 3.252 50 5 EGBARM C[C@@H](Nc1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)n1)C(=O)[O-] ZINC000004907007 210319846 /nfs/dbraw/zinc/31/98/46/210319846.db2.gz PXAIABASPLKSON-SNVBAGLBSA-N -1 0 338.323 3.090 50 5 EGBARM O=C([O-])c1ccc(Cl)cc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000004825507 210289445 /nfs/dbraw/zinc/28/94/45/210289445.db2.gz ZKZGSFORLVERPM-UHFFFAOYSA-N -1 0 334.715 3.128 50 5 EGBARM O=C([O-])c1ccccc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-] ZINC000003879004 210083913 /nfs/dbraw/zinc/08/39/13/210083913.db2.gz PFGCIXIPNOXYNS-UHFFFAOYSA-N -1 0 334.675 3.226 50 5 EGBARM O=C([O-])COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000020759141 1424787894 /nfs/dbraw/zinc/78/78/94/1424787894.db2.gz UGTUTGCDLCTGAB-UHFFFAOYSA-N -1 0 344.326 3.055 50 5 biogenic EGBARM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000003876479 210082417 /nfs/dbraw/zinc/08/24/17/210082417.db2.gz ODAGJAULORYIBP-UHFFFAOYSA-N -1 0 336.369 3.103 50 5 EGBARM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000003833668 210077937 /nfs/dbraw/zinc/07/79/37/210077937.db2.gz MNYAXJNMERPEGU-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000271485 452552309 /nfs/dbraw/zinc/55/23/09/452552309.db2.gz ILYHRILRHZVAHH-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM Cc1ccc(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000004724674 210261876 /nfs/dbraw/zinc/26/18/76/210261876.db2.gz PLDDVDRBPJQGNT-NWDGAFQWSA-N -1 0 338.747 3.075 50 5 EGBARM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccccc1Br ZINC000035982137 213052590 /nfs/dbraw/zinc/05/25/90/213052590.db2.gz NPPWEZNCWKXTSO-UHFFFAOYSA-N -1 0 337.129 3.315 50 5 EGBARM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000035086808 213007958 /nfs/dbraw/zinc/00/79/58/213007958.db2.gz JLJQTGCAQBNUDZ-UHFFFAOYSA-N -1 0 337.675 3.114 50 5 EGBARM O=C(Nc1ccc([N+](=O)[O-])cc1[O-])c1ccc(Br)cc1 ZINC000009190515 211050755 /nfs/dbraw/zinc/05/07/55/211050755.db2.gz MEAGKTOFUJTBPK-UHFFFAOYSA-N -1 0 337.129 3.315 50 5 EGBARM Cc1ccc(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000004724676 301640689 /nfs/dbraw/zinc/64/06/89/301640689.db2.gz PLDDVDRBPJQGNT-VXGBXAGGSA-N -1 0 338.747 3.075 50 5 EGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc3c2CCCC3)cc1 ZINC000000209691 452536687 /nfs/dbraw/zinc/53/66/87/452536687.db2.gz DZTNUTAKNMMPJI-UHFFFAOYSA-N -1 0 332.381 3.274 50 5 EGBARM Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000003138957 452745671 /nfs/dbraw/zinc/74/56/71/452745671.db2.gz TYLFSOZSXMGFLO-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM O=C([O-])c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1 ZINC000003879005 452789081 /nfs/dbraw/zinc/78/90/81/452789081.db2.gz DENOBPZNKHUPRW-UHFFFAOYSA-N -1 0 334.675 3.226 50 5 EGBARM O=C([O-])c1ccccc1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004701745 210253166 /nfs/dbraw/zinc/25/31/66/210253166.db2.gz RXNQWBLLIYZNJY-UHFFFAOYSA-N -1 0 340.335 3.124 50 5 EGBARM O=C1c2cccc3c2c(cc([O-])c3[N+](=O)[O-])C(=O)N1Nc1ccccc1 ZINC000000615648 452631773 /nfs/dbraw/zinc/63/17/73/452631773.db2.gz LEWTVSAXDOLVND-UHFFFAOYSA-N -1 0 349.302 3.077 50 5 EGBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3s2)c1 ZINC000013947966 462906181 /nfs/dbraw/zinc/90/61/81/462906181.db2.gz MTPGLNYZZLXEFD-UHFFFAOYSA-N -1 0 335.366 3.005 50 5 EGBARM COc1ccc(C)cc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C ZINC000000583269 452629951 /nfs/dbraw/zinc/62/99/51/452629951.db2.gz IONRBLXCPZWHJE-UHFFFAOYSA-N -1 0 336.369 3.021 50 5 EGBARM COc1cc(C(=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002187157 452689018 /nfs/dbraw/zinc/68/90/18/452689018.db2.gz GLZXFLCHFSUHGO-UHFFFAOYSA-N -1 0 334.240 3.002 50 5 EGBARM O=C([O-])CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000002628561 452708194 /nfs/dbraw/zinc/70/81/94/452708194.db2.gz XEURIMHZIXZOEI-UHFFFAOYSA-N -1 0 329.337 3.110 50 5 EGBARM CCOc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000004062642 210111349 /nfs/dbraw/zinc/11/13/49/210111349.db2.gz RFFNXUMSUDYJJA-UHFFFAOYSA-N -1 0 336.369 3.103 50 5 EGBARM CC(=O)c1ccccc1N=C(Cc1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000000332249 278252669 /nfs/dbraw/zinc/25/26/69/278252669.db2.gz MAGLMNBVIJERFZ-XNTDXEJSSA-N -1 0 326.308 3.335 50 5 EGBARM O=C([O-])[C@H](CC(=O)c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000000042265 452496733 /nfs/dbraw/zinc/49/67/33/452496733.db2.gz PBHIBVXXJCVTPO-AWEZNQCLSA-N -1 0 348.742 3.386 50 5 EGBARM CCCCOC(=O)N=c1[n-]nc(Cc2ccc([N+](=O)[O-])cc2)s1 ZINC000002846863 452730732 /nfs/dbraw/zinc/73/07/32/452730732.db2.gz SUYKUXZMPKYMIB-UHFFFAOYSA-N -1 0 336.373 3.386 50 5 EGBARM O=c1c2cc([O-])c([N+](=O)[O-])c3cccc(c4nc5ccccc5n41)c23 ZINC000036136929 1291395737 /nfs/dbraw/zinc/39/57/37/1291395737.db2.gz KZWIMRFFKXZDMP-UHFFFAOYSA-N -1 0 331.287 3.206 50 5 EGBARM CSCC[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000004158452 210134130 /nfs/dbraw/zinc/13/41/30/210134130.db2.gz CXKLLRUPUAPABC-SECBINFHSA-N -1 0 338.307 3.232 50 5 EGBARM Cc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000003129774 452745184 /nfs/dbraw/zinc/74/51/84/452745184.db2.gz RYWKGKSBHRIPKP-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM Cc1ccccc1-n1c2cccc(Cl)c2cc2c(=O)[n-]c(=O)nc1-2 ZINC000000184306 302074895 /nfs/dbraw/zinc/07/48/95/302074895.db2.gz CGFPCNRPQBUOEI-UHFFFAOYSA-N -1 0 337.766 3.141 50 5 EGBARM Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c23)cc1 ZINC000005162811 452842450 /nfs/dbraw/zinc/84/24/50/452842450.db2.gz KNBJPKFWPNKZJH-UHFFFAOYSA-N -1 0 342.263 3.494 50 5 EGBARM COC(=O)c1sc2ccccc2c1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000004176820 210139647 /nfs/dbraw/zinc/13/96/47/210139647.db2.gz SEAVXOJJPYWASY-UHFFFAOYSA-N -1 0 346.320 3.441 50 5 EGBARM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000005996106 304181336 /nfs/dbraw/zinc/18/13/36/304181336.db2.gz QJKUMPJUHPDYIA-ZJUUUORDSA-N -1 0 326.736 3.078 50 5 EGBARM CC(C)n1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c2ccccc21 ZINC000032689383 453883953 /nfs/dbraw/zinc/88/39/53/453883953.db2.gz ZTEHADHCANANAH-FPLPWBNLSA-N -1 0 340.339 3.090 50 5 EGBARM CCOc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000004706285 210254984 /nfs/dbraw/zinc/25/49/84/210254984.db2.gz SKEFAOFUJWDQLP-UHFFFAOYSA-N -1 0 336.369 3.103 50 5 EGBARM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004071518 210113030 /nfs/dbraw/zinc/11/30/30/210113030.db2.gz YZJPDYYHISAUFR-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM O=C([O-])c1cccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1 ZINC000000289495 209520320 /nfs/dbraw/zinc/52/03/20/209520320.db2.gz CFQBQAKKKWHJGU-UHFFFAOYSA-N -1 0 343.338 3.202 50 5 EGBARM Cc1ccc(C(=O)N[C@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)cc1C ZINC000000037262 452493438 /nfs/dbraw/zinc/49/34/38/452493438.db2.gz UEUQTOABNUTDFQ-MRXNPFEDSA-N -1 0 342.351 3.157 50 5 EGBARM O=C([O-])C[C@H](NC(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000004653690 210238458 /nfs/dbraw/zinc/23/84/58/210238458.db2.gz YZGZAOHBRUIXSO-AWEZNQCLSA-N -1 0 348.742 3.194 50 5 EGBARM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000004134570 210129727 /nfs/dbraw/zinc/12/97/27/210129727.db2.gz FLXHOJUOKUHHEC-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000000168333 452525052 /nfs/dbraw/zinc/52/50/52/452525052.db2.gz WWQNQHVHEOFCEA-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1nc2ccccc2s1 ZINC000001225896 452649357 /nfs/dbraw/zinc/64/93/57/452649357.db2.gz ZMTJOCZNGVRAOZ-UHFFFAOYSA-N -1 0 335.366 3.005 50 5 EGBARM O=[N+]([O-])c1cc(C(F)(F)F)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000003833032 452784945 /nfs/dbraw/zinc/78/49/45/452784945.db2.gz ZRDRBZZURZKHKC-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(Cl)=CC[C@H]1C(=O)[O-] ZINC000004872978 301863533 /nfs/dbraw/zinc/86/35/33/301863533.db2.gz WFDJGURPJQXYNQ-VXGBXAGGSA-N -1 0 338.747 3.075 50 5 EGBARM Cc1ccc2cccc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)c2n1 ZINC000001059093 452643735 /nfs/dbraw/zinc/64/37/35/452643735.db2.gz KQFRJIOXLJOIEV-UHFFFAOYSA-N -1 0 343.364 3.252 50 5 EGBARM Cc1cccc(C[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1 ZINC000005548033 452883192 /nfs/dbraw/zinc/88/31/92/452883192.db2.gz XZDLOWSUFHTFDL-CQSZACIVSA-N -1 0 342.351 3.175 50 5 EGBARM O=C([O-])[C@@H](Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1 ZINC000016768174 453621206 /nfs/dbraw/zinc/62/12/06/453621206.db2.gz QPPXRIRVCFLAEM-ZDUSSCGKSA-N -1 0 329.337 3.389 50 5 EGBARM Cc1cc2c3oc(=O)cc([O-])c3c(=O)n3c2c(c1)[C@@H](C)CC3(C)C ZINC000334160950 258015773 /nfs/dbraw/zinc/01/57/73/258015773.db2.gz PLSMMIDXRWVZCL-JTQLQIEISA-N -1 0 325.364 3.364 50 5 EGBARM O=C([O-])C1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1 ZINC000000133716 452517915 /nfs/dbraw/zinc/51/79/15/452517915.db2.gz HCZJUMPDOMPRGQ-UHFFFAOYSA-N -1 0 333.369 3.019 50 5 EGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1 ZINC000000304329 452558770 /nfs/dbraw/zinc/55/87/70/452558770.db2.gz WMHZLILREYNCCX-UHFFFAOYSA-N -1 0 330.724 3.188 50 5 EGBARM O=C([N-]c1nnc(-c2ccc(F)cc2)o1)c1ccc([N+](=O)[O-])s1 ZINC000004275959 452797391 /nfs/dbraw/zinc/79/73/91/452797391.db2.gz WOPQHQNBRPFBLW-UHFFFAOYSA-N -1 0 334.288 3.098 50 5 EGBARM Cc1c(Br)cc([N+](=O)[O-])c(C(=O)[O-])c1Br ZINC000216701380 300909080 /nfs/dbraw/zinc/90/90/80/300909080.db2.gz FZFLOXIBWBEODO-UHFFFAOYSA-N -1 0 338.939 3.126 50 5 EGBARM Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(Cl)=CC[C@H]1C(=O)[O-] ZINC000004724586 301431683 /nfs/dbraw/zinc/43/16/83/301431683.db2.gz CKXCPWFQVQRYAL-NEPJUHHUSA-N -1 0 338.747 3.075 50 5 EGBARM O=[N+]([O-])c1ccc([N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000095810924 304803605 /nfs/dbraw/zinc/80/36/05/304803605.db2.gz UHWJMXASZSKFEO-UHFFFAOYSA-N -1 0 349.215 3.063 50 5 EGBARM Cc1ccc2nc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000006588862 452956356 /nfs/dbraw/zinc/95/63/56/452956356.db2.gz PMAQQQXIDZRDOR-UHFFFAOYSA-N -1 0 349.393 3.314 50 5 EGBARM O=C([O-])CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1 ZINC000006650530 1424787877 /nfs/dbraw/zinc/78/78/77/1424787877.db2.gz VNUQTXAFLWSROT-UHFFFAOYSA-N -1 0 347.327 3.250 50 5 EGBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000145365 201441389 /nfs/dbraw/zinc/44/13/89/201441389.db2.gz FKSSWHVSEIPARR-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM O=C([O-])C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000000617088 452632920 /nfs/dbraw/zinc/63/29/20/452632920.db2.gz WBOBULYPLMRJNW-ZDUSSCGKSA-N -1 0 328.324 3.182 50 5 EGBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccccc1C(F)(F)F ZINC000001230378 452648980 /nfs/dbraw/zinc/64/89/80/452648980.db2.gz HKPDQBBRZNSMOE-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM CC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000003145110 201558160 /nfs/dbraw/zinc/55/81/60/201558160.db2.gz RCLBDEDIXBTJMQ-UHFFFAOYSA-N -1 0 349.730 3.165 50 5 EGBARM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1 ZINC000004809479 452818522 /nfs/dbraw/zinc/81/85/22/452818522.db2.gz ISFQFELCLTVTAY-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005090911 452835621 /nfs/dbraw/zinc/83/56/21/452835621.db2.gz WSNWIRYJZRXIPG-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM Cc1ccc(-n2c3cc(Cl)ccc3cc3c(=O)[n-]c(=O)nc2-3)cc1 ZINC000000521146 301476951 /nfs/dbraw/zinc/47/69/51/301476951.db2.gz NFSOHQPGBVJUQL-UHFFFAOYSA-N -1 0 337.766 3.141 50 5 EGBARM COc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1Cl ZINC000000318724 452564674 /nfs/dbraw/zinc/56/46/74/452564674.db2.gz ZTNZTPRXEPSMDB-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000003149667 452747065 /nfs/dbraw/zinc/74/70/65/452747065.db2.gz XVYSLNBPQUKIBU-UHFFFAOYSA-N -1 0 337.675 3.114 50 5 EGBARM Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc([N+](=O)[O-])ccc1[O-] ZINC000012446952 453363766 /nfs/dbraw/zinc/36/37/66/453363766.db2.gz LMHXNGPYNUKTPV-SDQBBNPISA-N -1 0 330.321 3.335 50 5 EGBARM O=C([O-])[C@H](Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1 ZINC000016768177 453621481 /nfs/dbraw/zinc/62/14/81/453621481.db2.gz QPPXRIRVCFLAEM-CYBMUJFWSA-N -1 0 329.337 3.389 50 5 EGBARM Cc1nc(C)c(/C([O-])=C/c2nc3ccc([N+](=O)[O-])cc3oc2=O)s1 ZINC000102857294 204053662 /nfs/dbraw/zinc/05/36/62/204053662.db2.gz ILKZDKTZEVLHBG-SDQBBNPISA-N -1 0 345.336 3.226 50 5 EGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1 ZINC000003069526 452741269 /nfs/dbraw/zinc/74/12/69/452741269.db2.gz RTVHCUSSDGMZKG-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc2cccnc21 ZINC000004618294 452810610 /nfs/dbraw/zinc/81/06/10/452810610.db2.gz VTMJBTAZUZNDBS-UHFFFAOYSA-N -1 0 343.364 3.252 50 5 EGBARM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000005218164 452847722 /nfs/dbraw/zinc/84/77/22/452847722.db2.gz ONFVSYRDKYBUAR-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM COc1ccc2cc(-c3nc4ccc([N+](=O)[O-])cc4[n-]3)c(=O)oc2c1 ZINC000020615294 274141280 /nfs/dbraw/zinc/14/12/80/274141280.db2.gz MFPUELBBTUERCN-UHFFFAOYSA-N -1 0 337.291 3.253 50 5 EGBARM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000209647 452537019 /nfs/dbraw/zinc/53/70/19/452537019.db2.gz MLWDGRHIQXJCJT-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c(C)c1 ZINC000003145114 452745575 /nfs/dbraw/zinc/74/55/75/452745575.db2.gz UZPCZTZMKQHFIK-UHFFFAOYSA-N -1 0 331.284 3.078 50 5 EGBARM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000004289714 452799667 /nfs/dbraw/zinc/79/96/67/452799667.db2.gz NUOMFQVZKMSWMI-UHFFFAOYSA-N -1 0 336.369 3.103 50 5 EGBARM CCn1c2ccccc2c2oc(=O)c(Cc3ccccc3)c([O-])c2c1=O ZINC000005679440 452894370 /nfs/dbraw/zinc/89/43/70/452894370.db2.gz CHPWBWJPXCUTRF-UHFFFAOYSA-N -1 0 347.370 3.424 50 5 EGBARM Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)cc1C ZINC000000037261 201425986 /nfs/dbraw/zinc/42/59/86/201425986.db2.gz UEUQTOABNUTDFQ-INIZCTEOSA-N -1 0 342.351 3.157 50 5 EGBARM Cc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1Cl ZINC000000304860 452558999 /nfs/dbraw/zinc/55/89/99/452558999.db2.gz JOPBLYMEUHDGKU-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004794902 452818611 /nfs/dbraw/zinc/81/86/11/452818611.db2.gz ISBNBDQQGNIDRK-NXEZZACHSA-N -1 0 326.736 3.078 50 5 EGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccccc3s2)cc1 ZINC000002473794 462593782 /nfs/dbraw/zinc/59/37/82/462593782.db2.gz KGLKFSPZQDGDBD-UHFFFAOYSA-N -1 0 335.366 3.005 50 5 EGBARM COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001507655 201509936 /nfs/dbraw/zinc/50/99/36/201509936.db2.gz ZXUHXPFEBRQYHN-UHFFFAOYSA-N -1 0 342.760 3.058 50 5 EGBARM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004794903 206497808 /nfs/dbraw/zinc/49/78/08/206497808.db2.gz ISBNBDQQGNIDRK-VHSXEESVSA-N -1 0 326.736 3.078 50 5 EGBARM Cc1oc2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2c1C(=O)c1ccccc1 ZINC000013509828 302872532 /nfs/dbraw/zinc/87/25/32/302872532.db2.gz CGLBEFKTZQABFS-UHFFFAOYSA-N -1 0 342.263 3.494 50 5 EGBARM O=C([O-])c1ccccc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004727912 452815074 /nfs/dbraw/zinc/81/50/74/452815074.db2.gz VTQBTSKOFRPKSL-UHFFFAOYSA-N -1 0 332.337 3.024 50 5 EGBARM O=C([O-])C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000005184913 452844141 /nfs/dbraw/zinc/84/41/41/452844141.db2.gz DVNLHVMYCPRPAV-CQSZACIVSA-N -1 0 348.742 3.194 50 5 EGBARM O=c1nc(-c2ccc([O-])c([N+](=O)[O-])c2)[nH]c2sc3c(c21)CCCC3 ZINC000019787399 453659380 /nfs/dbraw/zinc/65/93/80/453659380.db2.gz WPSARVVGBIWMJV-UHFFFAOYSA-N -1 0 343.364 3.144 50 5 EGBARM Cc1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])o3)o2)c(C)c1 ZINC000004479450 210198646 /nfs/dbraw/zinc/19/86/46/210198646.db2.gz UHLQIIJPKYSNRL-UHFFFAOYSA-N -1 0 328.284 3.107 50 5 EGBARM O=[N+]([O-])c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100292301 304803529 /nfs/dbraw/zinc/80/35/29/304803529.db2.gz XPASUWOQXAHESL-UHFFFAOYSA-N -1 0 349.215 3.063 50 5 EGBARM O=C([O-])[C@@H](CC(=O)c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000000042266 452496399 /nfs/dbraw/zinc/49/63/99/452496399.db2.gz PBHIBVXXJCVTPO-CQSZACIVSA-N -1 0 348.742 3.386 50 5 EGBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000025691014 453783277 /nfs/dbraw/zinc/78/32/77/453783277.db2.gz RCYJUWRPDZTCAA-UHFFFAOYSA-N -1 0 332.272 3.161 50 5 EGBARM O=C([O-])c1cc2c(c3c4cc(O)ccc4cc([N+](=O)[O-])c13)OCO2 ZINC000002506675 1424788378 /nfs/dbraw/zinc/78/83/78/1424788378.db2.gz NBFGYDJKTHENDP-UHFFFAOYSA-N -1 0 327.248 3.034 50 5 biogenic,in-vitro EGBARM CC(=O)Nc1ccc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000004014072 210100197 /nfs/dbraw/zinc/10/01/97/210100197.db2.gz GJQZKFUPNPUWOP-UHFFFAOYSA-N -1 0 349.730 3.165 50 5 EGBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000004834286 210291571 /nfs/dbraw/zinc/29/15/71/210291571.db2.gz TUYFOSZPQQWKDJ-UHFFFAOYSA-N -1 0 326.761 3.357 50 5 EGBARM COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c21)OCO3 ZINC000000000052 295342972 /nfs/dbraw/zinc/34/29/72/295342972.db2.gz BBFQZRXNYIEMAW-UHFFFAOYSA-N -1 0 341.275 3.337 50 5 biogenic,in-vitro EGBARM CSCC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000004158451 210134135 /nfs/dbraw/zinc/13/41/35/210134135.db2.gz CXKLLRUPUAPABC-VIFPVBQESA-N -1 0 338.307 3.232 50 5 EGBARM CC(C)(C)c1c(Br)cc(C(=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-] ZINC000004128016 278556515 /nfs/dbraw/zinc/55/65/15/278556515.db2.gz OHMKGEJCOPACIQ-UHFFFAOYSA-N -1 0 347.121 3.261 50 5 EGBARM Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(Cl)=CC[C@@H]1C(=O)[O-] ZINC000004724583 452814933 /nfs/dbraw/zinc/81/49/33/452814933.db2.gz CKXCPWFQVQRYAL-NWDGAFQWSA-N -1 0 338.747 3.075 50 5 EGBARM C[C@@H](c1ccccc1)[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004578263 210224888 /nfs/dbraw/zinc/22/48/88/210224888.db2.gz UGXHKSKQAHQMIS-LRDDRELGSA-N -1 0 342.351 3.428 50 5 EGBARM COc1cc(CN2CCCC[C@H]2c2cccnc2)cc([N+](=O)[O-])c1[O-] ZINC000022022984 212271629 /nfs/dbraw/zinc/27/16/29/212271629.db2.gz GDEGTDIPZDPPNG-HNNXBMFYSA-N -1 0 343.383 3.431 50 5 EGBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1 ZINC000000255554 452547461 /nfs/dbraw/zinc/54/74/61/452547461.db2.gz FAHVHGSTKKCAGY-UHFFFAOYSA-N -1 0 330.724 3.188 50 5 EGBARM O=C([O-])C[C@@H](NC(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000004653689 210238239 /nfs/dbraw/zinc/23/82/39/210238239.db2.gz YZGZAOHBRUIXSO-CQSZACIVSA-N -1 0 348.742 3.194 50 5 EGBARM O=C(C=C([O-])c1ccccc1)CCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000100721998 219104933 /nfs/dbraw/zinc/10/49/33/219104933.db2.gz PKDUGKXHZFVIOF-UHFFFAOYSA-N -1 0 340.335 3.156 50 5 EGBARM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)ccc1[O-] ZINC000004014142 210099748 /nfs/dbraw/zinc/09/97/48/210099748.db2.gz MGFBVPMCHNAYJG-UHFFFAOYSA-N -1 0 337.129 3.315 50 5 EGBARM Cc1ccc(-n2c3cccc(Cl)c3cc3c(=O)[n-]c(=O)nc2-3)cc1 ZINC000000184308 452531609 /nfs/dbraw/zinc/53/16/09/452531609.db2.gz NMSQRSDUTSVSBQ-UHFFFAOYSA-N -1 0 337.766 3.141 50 5 EGBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000000361876 452571950 /nfs/dbraw/zinc/57/19/50/452571950.db2.gz MHPRLHYVMCNKKF-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM O=C([O-])C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000004625225 210233959 /nfs/dbraw/zinc/23/39/59/210233959.db2.gz GJFSQKDJYZGXFD-AWEZNQCLSA-N -1 0 348.742 3.194 50 5 EGBARM O=C(Oc1cc(Br)c([O-])c([N+](=O)[O-])c1)c1ccccc1 ZINC000004419762 210191140 /nfs/dbraw/zinc/19/11/40/210191140.db2.gz JTBBZZLIXJXSGP-UHFFFAOYSA-N -1 0 338.113 3.282 50 5 EGBARM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004794900 210279973 /nfs/dbraw/zinc/27/99/73/210279973.db2.gz ISBNBDQQGNIDRK-ZJUUUORDSA-N -1 0 326.736 3.078 50 5 EGBARM O=C([O-])c1ccccc1Nc1c2ccccc2oc(=O)c1[N+](=O)[O-] ZINC000003878280 304271116 /nfs/dbraw/zinc/27/11/16/304271116.db2.gz JMIGCNLIHAMFLS-UHFFFAOYSA-N -1 0 326.264 3.143 50 5 EGBARM Cc1ccc(C[C@H](CC(=O)[O-])C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000004801838 301594201 /nfs/dbraw/zinc/59/42/01/301594201.db2.gz GDDQPBOPOSQARD-CQSZACIVSA-N -1 0 342.351 3.175 50 5 EGBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000004353976 210177568 /nfs/dbraw/zinc/17/75/68/210177568.db2.gz DUAIUZITXRCFKO-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM CN(C)c1ccc(Nc2c(C(=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004181653 210141029 /nfs/dbraw/zinc/14/10/29/210141029.db2.gz APJAOPISTFFMLW-UHFFFAOYSA-N -1 0 346.299 3.011 50 5 EGBARM Cc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000004919521 210323715 /nfs/dbraw/zinc/32/37/15/210323715.db2.gz NYUKVYBHNLQAEJ-MNOVXSKESA-N -1 0 338.747 3.075 50 5 EGBARM Cc1ccc(C(=O)COC(=O)c2ccccc2[S-])cc1[N+](=O)[O-] ZINC000000509632 452610163 /nfs/dbraw/zinc/61/01/63/452610163.db2.gz LRQHGRPSJDFMHF-UHFFFAOYSA-N -1 0 331.349 3.232 50 5 EGBARM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000003832981 210078494 /nfs/dbraw/zinc/07/84/94/210078494.db2.gz JHXWYXFFBRBOTN-UHFFFAOYSA-N -1 0 349.393 3.314 50 5 EGBARM Cc1ccc(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000004919511 210324578 /nfs/dbraw/zinc/32/45/78/210324578.db2.gz NYUKVYBHNLQAEJ-WDEREUQCSA-N -1 0 338.747 3.075 50 5 EGBARM CCOc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1 ZINC000004859571 210303585 /nfs/dbraw/zinc/30/35/85/210303585.db2.gz WOIMXMDDOXEIMH-UHFFFAOYSA-N -1 0 332.364 3.133 50 5 EGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)cc1 ZINC000003832659 275037379 /nfs/dbraw/zinc/03/73/79/275037379.db2.gz JIHBEEHTSKTWES-UHFFFAOYSA-N -1 0 346.286 3.414 50 5 EGBARM C[C@H](c1ccccc1)[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004578262 210224592 /nfs/dbraw/zinc/22/45/92/210224592.db2.gz UGXHKSKQAHQMIS-MLGOLLRUSA-N -1 0 342.351 3.428 50 5 EGBARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccc(F)cc1 ZINC000100848906 219108475 /nfs/dbraw/zinc/10/84/75/219108475.db2.gz LIYNJQCDMODWAP-INIZCTEOSA-N -1 0 341.342 3.434 50 5 EGBARM C[C@@H](c1ccccc1)[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004578260 210225243 /nfs/dbraw/zinc/22/52/43/210225243.db2.gz UGXHKSKQAHQMIS-BLLLJJGKSA-N -1 0 342.351 3.428 50 5 EGBARM O=C([O-])c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1 ZINC000004048177 210107613 /nfs/dbraw/zinc/10/76/13/210107613.db2.gz WDNYVUHYGPZUQZ-UHFFFAOYSA-N -1 0 334.675 3.226 50 5 EGBARM COc1cc([N+](=O)[O-])c(C)cc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000004818017 210286201 /nfs/dbraw/zinc/28/62/01/210286201.db2.gz VHAZKGPQBXNZCA-UHFFFAOYSA-N -1 0 336.369 3.021 50 5 EGBARM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004794901 210279874 /nfs/dbraw/zinc/27/98/74/210279874.db2.gz ISBNBDQQGNIDRK-UWVGGRQHSA-N -1 0 326.736 3.078 50 5 EGBARM O=[N+]([O-])c1cccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000104219511 275039589 /nfs/dbraw/zinc/03/95/89/275039589.db2.gz QYIFJMJFFSIGIN-UHFFFAOYSA-N -1 0 349.215 3.063 50 5 EGBARM CCOc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000000345531 452568512 /nfs/dbraw/zinc/56/85/12/452568512.db2.gz FAGJKGNKGYRPGE-UHFFFAOYSA-N -1 0 336.369 3.103 50 5 EGBARM Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(Cl)=CC[C@@H]1C(=O)[O-] ZINC000004724584 210259385 /nfs/dbraw/zinc/25/93/85/210259385.db2.gz CKXCPWFQVQRYAL-RYUDHWBXSA-N -1 0 338.747 3.075 50 5 EGBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Cl)cn2)c([N+](=O)[O-])c1 ZINC000104228775 454579401 /nfs/dbraw/zinc/57/94/01/454579401.db2.gz KRXDZUPUPMUTAQ-UHFFFAOYSA-N -1 0 339.651 3.203 50 5 EGBARM O=C([O-])C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000004653731 210238494 /nfs/dbraw/zinc/23/84/94/210238494.db2.gz MCMWWGMJMQAINJ-CQSZACIVSA-N -1 0 348.742 3.194 50 5 EGBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(Cl)=CC[C@H]1C(=O)[O-] ZINC000004872979 210310636 /nfs/dbraw/zinc/31/06/36/210310636.db2.gz WFDJGURPJQXYNQ-NEPJUHHUSA-N -1 0 338.747 3.075 50 5 EGBARM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000004014074 304004013 /nfs/dbraw/zinc/00/40/13/304004013.db2.gz TZOKCAVNNDOCDJ-UHFFFAOYSA-N -1 0 337.675 3.114 50 5 EGBARM O=C([O-])c1ccc(NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1 ZINC000011027334 211200166 /nfs/dbraw/zinc/20/01/66/211200166.db2.gz PHGCRJPZNXTITQ-UHFFFAOYSA-N -1 0 325.324 3.429 50 5 EGBARM COc1ccc(C)cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C ZINC000004809456 210281049 /nfs/dbraw/zinc/28/10/49/210281049.db2.gz DBZMGOCMWACEFS-UHFFFAOYSA-N -1 0 336.369 3.021 50 5 EGBARM O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2s1 ZINC000002896536 209939096 /nfs/dbraw/zinc/93/90/96/209939096.db2.gz PVLYBWYPVHACMS-UHFFFAOYSA-N -1 0 343.320 3.155 50 5 EGBARM Cc1cc([N+](=O)[O-])c(N[C@@H](C(=O)[O-])c2ccccc2)c([N+](=O)[O-])c1 ZINC000004054579 210108666 /nfs/dbraw/zinc/10/86/66/210108666.db2.gz SNMOAVZSSXUKTI-CYBMUJFWSA-N -1 0 331.284 3.049 50 5 EGBARM Cc1ccc(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000004919517 452825326 /nfs/dbraw/zinc/82/53/26/452825326.db2.gz NYUKVYBHNLQAEJ-GHMZBOCLSA-N -1 0 338.747 3.075 50 5 EGBARM Cc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000004724677 210261477 /nfs/dbraw/zinc/26/14/77/210261477.db2.gz PLDDVDRBPJQGNT-NEPJUHHUSA-N -1 0 338.747 3.075 50 5 EGBARM O=C([O-])C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000002842219 209926585 /nfs/dbraw/zinc/92/65/85/209926585.db2.gz WBOBULYPLMRJNW-CYBMUJFWSA-N -1 0 328.324 3.182 50 5 EGBARM CSc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000005041961 210372989 /nfs/dbraw/zinc/37/29/89/210372989.db2.gz 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