smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccc(F)cc2)C(F)(F)F)cc1 ZINC000118435617 564240381 /nfs/dbraw/zinc/24/03/81/564240381.db2.gz QTVPUICPUNBYSK-CYBMUJFWSA-N -1 1 378.303 3.316 10 5 GGBEMM CO[C@H](c1ccc(Cl)cc1)[C@H](C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000128949942 564633932 /nfs/dbraw/zinc/63/39/32/564633932.db2.gz BIZUNGUABIRNRK-XPTSAGLGSA-N -1 1 390.870 3.364 10 5 GGBEMM CC(C)(C)c1ccc(OCC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cc1 ZINC000064243741 564727316 /nfs/dbraw/zinc/72/73/16/564727316.db2.gz VDJPBNMATDQWTM-UHFFFAOYSA-N -1 1 384.479 3.311 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cc(Br)ccc2F)s1 ZINC000066000258 564753524 /nfs/dbraw/zinc/75/35/24/564753524.db2.gz STAVMZAIPZLNGR-UHFFFAOYSA-N -1 1 395.231 3.036 10 5 GGBEMM CCCCOc1ccc(CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cc1 ZINC000066000745 564754001 /nfs/dbraw/zinc/75/40/01/564754001.db2.gz FMPDKSUBSJIRMK-UHFFFAOYSA-N -1 1 384.479 3.356 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2OC(F)(F)F)s1 ZINC000066327524 564762363 /nfs/dbraw/zinc/76/23/63/564762363.db2.gz HUKYRRCNUDHXDO-UHFFFAOYSA-N -1 1 382.341 3.033 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)c2ccccn2)s1 ZINC000066327388 564762379 /nfs/dbraw/zinc/76/23/79/564762379.db2.gz RFQKTUQHNGLIHC-INIZCTEOSA-N -1 1 375.431 3.119 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2OCC(F)(F)F)s1 ZINC000066333824 564762559 /nfs/dbraw/zinc/76/25/59/564762559.db2.gz MBACWNJKKUBABN-UHFFFAOYSA-N -1 1 396.368 3.076 10 5 GGBEMM Cc1ccc([C@@H](C)[N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])o1 ZINC000103152555 564943748 /nfs/dbraw/zinc/94/37/48/564943748.db2.gz PCVPEBQQMQHXLZ-SECBINFHSA-N -1 1 389.227 3.298 10 5 GGBEMM Cc1cc(S(=O)(=O)[N-][C@@H](c2nccs2)C(F)(F)F)cc([N+](=O)[O-])c1F ZINC000292738033 565132033 /nfs/dbraw/zinc/13/20/33/565132033.db2.gz HCXJYSQCMCXXLS-JTQLQIEISA-N -1 1 399.347 3.081 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](C[C@H]2CCOC2)c2ccccc2)s1 ZINC000159785157 565217452 /nfs/dbraw/zinc/21/74/52/565217452.db2.gz UGNFEAPPOYVIJE-TZMCWYRMSA-N -1 1 382.463 3.103 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](C[C@@H]2CCOC2)c2ccccc2)s1 ZINC000159784902 565217689 /nfs/dbraw/zinc/21/76/89/565217689.db2.gz UGNFEAPPOYVIJE-GXTWGEPZSA-N -1 1 382.463 3.103 10 5 GGBEMM CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2cc(Br)c(F)cc2F)n1 ZINC000191720979 565625661 /nfs/dbraw/zinc/62/56/61/565625661.db2.gz PLWRCYOKFSFDCD-UHFFFAOYSA-N -1 1 375.129 3.104 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@H]2CCCO[C@@H]2c2ccccc2)s1 ZINC000194433540 565815348 /nfs/dbraw/zinc/81/53/48/565815348.db2.gz MCCVOCVYDQWFBX-CZUORRHYSA-N -1 1 382.463 3.103 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(Br)c(F)c2)s1 ZINC000195342706 565876920 /nfs/dbraw/zinc/87/69/20/565876920.db2.gz OWQJZLCFUKFIND-UHFFFAOYSA-N -1 1 395.231 3.036 10 5 GGBEMM CC[C@H]([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nccs1 ZINC000416404576 566064067 /nfs/dbraw/zinc/06/40/67/566064067.db2.gz WYGOGWPUATUMGI-VIFPVBQESA-N -1 1 395.384 3.500 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@@H](c1ccccn1)C1CCC1 ZINC000599413065 566262285 /nfs/dbraw/zinc/26/22/85/566262285.db2.gz VSUSZRALXVABES-OAHLLOKOSA-N -1 1 381.841 3.463 10 5 GGBEMM O=C(N[C@H](c1ccc(Cl)cc1)C(F)(F)F)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000445001266 566262894 /nfs/dbraw/zinc/26/28/94/566262894.db2.gz SSINNVJOVASUDT-LLVKDONJSA-N -1 1 375.690 3.382 10 5 GGBEMM CC(C)(C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)Oc1cc(F)cc(F)c1 ZINC000509625852 566320902 /nfs/dbraw/zinc/32/09/02/566320902.db2.gz MVJIWVCOIXZWFA-UHFFFAOYSA-N -1 1 392.405 3.070 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CC2(C(F)(F)F)CC2)c(C(F)(F)F)c1 ZINC000510501489 566387554 /nfs/dbraw/zinc/38/75/54/566387554.db2.gz KLBFOKPDLQVBAN-UHFFFAOYSA-N -1 1 392.277 3.234 10 5 GGBEMM COc1ccc2c(c1)CCC[C@H]2C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000463864981 566438728 /nfs/dbraw/zinc/43/87/28/566438728.db2.gz GXKIZNSQOVZYQQ-LBPRGKRZSA-N -1 1 382.463 3.063 10 5 GGBEMM Cc1c(Cl)cc(S(=O)(=O)[N-]c2nc3ccc(F)cc3[nH]2)cc1[N+](=O)[O-] ZINC000486554824 566598129 /nfs/dbraw/zinc/59/81/29/566598129.db2.gz FISDGDQOLCSTLF-UHFFFAOYSA-N -1 1 384.776 3.373 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cc(Cl)ccc2OC(F)F)s1 ZINC000466924961 566608946 /nfs/dbraw/zinc/60/89/46/566608946.db2.gz LZQWCHUHCVEMRV-UHFFFAOYSA-N -1 1 398.796 3.390 10 5 GGBEMM C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1nc(C(F)(F)F)cs1 ZINC000486857861 566629717 /nfs/dbraw/zinc/62/97/17/566629717.db2.gz KUXVWVTXCVCTJH-YFKPBYRVSA-N -1 1 387.386 3.171 10 5 GGBEMM CC(C)(C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(F)(F)F ZINC000514615841 566657430 /nfs/dbraw/zinc/65/74/30/566657430.db2.gz KMUYCGHZGQMROD-UHFFFAOYSA-N -1 1 394.293 3.480 10 5 GGBEMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@H]1C[C@@H]1c1ccccc1 ZINC000488965116 566759762 /nfs/dbraw/zinc/75/97/62/566759762.db2.gz BHHAEDVFWCKZSP-OLZOCXBDSA-N -1 1 397.250 3.192 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2nc3cc(Cl)ccc3s2)s1 ZINC000516834659 566786493 /nfs/dbraw/zinc/78/64/93/566786493.db2.gz GLGAOHSUNKMEPG-UHFFFAOYSA-N -1 1 389.867 3.398 10 5 GGBEMM Cc1cn2cc([N-]S(=O)(=O)c3cc(Cl)c(C)c([N+](=O)[O-])c3)ccc2n1 ZINC000610032137 566800315 /nfs/dbraw/zinc/80/03/15/566800315.db2.gz DVGRVORAESEPJV-UHFFFAOYSA-N -1 1 380.813 3.314 10 5 GGBEMM Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc(I)ccc1[O-] ZINC000610486482 566833995 /nfs/dbraw/zinc/83/39/95/566833995.db2.gz ZEFIDBHKWNQNOY-UHFFFAOYSA-N -1 1 398.156 3.466 10 5 GGBEMM O=C(Nc1cc(I)ccc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000610486411 566834407 /nfs/dbraw/zinc/83/44/07/566834407.db2.gz WFYMALASCRRZOY-UHFFFAOYSA-N -1 1 384.129 3.157 10 5 GGBEMM Cc1cccc2c1OCC[C@H]2[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000474388224 567166571 /nfs/dbraw/zinc/16/65/71/567166571.db2.gz KFDZCUMRXQIXEZ-CYBMUJFWSA-N -1 1 382.825 3.359 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2C[C@@H]2c2c(F)cccc2Cl)s1 ZINC000525387503 567247256 /nfs/dbraw/zinc/24/72/56/567247256.db2.gz GQGWJDAMQSDTSP-OIBJUYFYSA-N -1 1 376.818 3.283 10 5 GGBEMM COc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H](C1CCCC1)C(F)(F)F ZINC000619494465 567458675 /nfs/dbraw/zinc/45/86/75/567458675.db2.gz CGDCKWSEABUESR-ZDUSSCGKSA-N -1 1 382.360 3.003 10 5 GGBEMM COc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](C1CCCC1)C(F)(F)F ZINC000619494464 567458958 /nfs/dbraw/zinc/45/89/58/567458958.db2.gz CGDCKWSEABUESR-CYBMUJFWSA-N -1 1 382.360 3.003 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(-c3cccnc3)cc2)s1 ZINC000437704266 567506608 /nfs/dbraw/zinc/50/66/08/567506608.db2.gz ACPIQDONJSFNHO-UHFFFAOYSA-N -1 1 375.431 3.197 10 5 GGBEMM COc1ccccc1C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C(C)C ZINC000479220421 567515890 /nfs/dbraw/zinc/51/58/90/567515890.db2.gz HMOSGHJCHYCXMQ-CYBMUJFWSA-N -1 1 384.479 3.211 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]C1CCC2(CC2(F)F)CC1 ZINC000594870724 567524049 /nfs/dbraw/zinc/52/40/49/567524049.db2.gz OSJHQVGAHAEJTG-UHFFFAOYSA-N -1 1 380.800 3.495 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCCC(F)(F)C2)c(C(F)(F)F)c1 ZINC000533465879 567769903 /nfs/dbraw/zinc/76/99/03/567769903.db2.gz CQCBNLUQVGOHRG-MRVPVSSYSA-N -1 1 388.314 3.470 10 5 GGBEMM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C(F)F)C1CCCCC1 ZINC000598628990 567779762 /nfs/dbraw/zinc/77/97/62/567779762.db2.gz WTRWGTSUJGUOQM-CQSZACIVSA-N -1 1 378.397 3.096 10 5 GGBEMM O=C(CCc1ccc([N+](=O)[O-])cc1Cl)Nc1cc(-c2nnn[n-]2)ccc1F ZINC001129612224 1441947792 /nfs/dbraw/zinc/94/77/92/1441947792.db2.gz DBPRQYJBHCQPJO-UHFFFAOYSA-N -1 1 390.762 3.139 10 5 GGBEMM COc1ccc([C@H](C)[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cc1F ZINC000119514865 564275474 /nfs/dbraw/zinc/27/54/74/564275474.db2.gz BEPUFGXTHJHLLN-VIFPVBQESA-N -1 1 388.804 3.435 10 5 GGBEMM COc1ccc([C@@H](C)[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cc1F ZINC000119514985 564275542 /nfs/dbraw/zinc/27/55/42/564275542.db2.gz BEPUFGXTHJHLLN-SECBINFHSA-N -1 1 388.804 3.435 10 5 GGBEMM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C1CCCC1)C(F)(F)F ZINC000129152031 564639913 /nfs/dbraw/zinc/63/99/13/564639913.db2.gz DRIOQUVGPMOGIC-ZDUSSCGKSA-N -1 1 382.360 3.003 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2OC2CCCC2)s1 ZINC000066000987 564753626 /nfs/dbraw/zinc/75/36/26/564753626.db2.gz KMXFBCKMEBADSE-UHFFFAOYSA-N -1 1 382.463 3.456 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCOc2ccc(C(F)(F)F)cc2)s1 ZINC000066000892 564753816 /nfs/dbraw/zinc/75/38/16/564753816.db2.gz RGDTWBOXDPHUMA-UHFFFAOYSA-N -1 1 396.368 3.032 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCOc2cccc3ccccc32)s1 ZINC000066001214 564753933 /nfs/dbraw/zinc/75/39/33/564753933.db2.gz OWEUNGIYJRFQCV-UHFFFAOYSA-N -1 1 378.431 3.167 10 5 GGBEMM C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000146645340 564881974 /nfs/dbraw/zinc/88/19/74/564881974.db2.gz LWYCGQBSTVCXSH-SECBINFHSA-N -1 1 384.797 3.016 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2csc(-c3ccccc3)n2)s1 ZINC000098117615 564913009 /nfs/dbraw/zinc/91/30/09/564913009.db2.gz WBZVBBHFFWPTOH-UHFFFAOYSA-N -1 1 381.460 3.258 10 5 GGBEMM C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1ncc(-c2ccccc2)o1 ZINC000151556050 564926384 /nfs/dbraw/zinc/92/63/84/564926384.db2.gz RXTCSPAABZCGNZ-JTQLQIEISA-N -1 1 379.419 3.351 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)C2CCOCC2)s1 ZINC000369336807 565087810 /nfs/dbraw/zinc/08/78/10/565087810.db2.gz DIFDEZCHSXYDGX-MRXNPFEDSA-N -1 1 382.463 3.103 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)C2CCOCC2)s1 ZINC000369336806 565088520 /nfs/dbraw/zinc/08/85/20/565088520.db2.gz DIFDEZCHSXYDGX-INIZCTEOSA-N -1 1 382.463 3.103 10 5 GGBEMM COC(=O)c1cc([N-]C(=O)c2csc(C(F)(F)F)n2)cc([N+](=O)[O-])c1 ZINC000187998594 565370051 /nfs/dbraw/zinc/37/00/51/565370051.db2.gz PZXKJVAIZYWCTO-UHFFFAOYSA-N -1 1 375.284 3.109 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2nccs2)c2ccccc2)s1 ZINC000171713114 565446537 /nfs/dbraw/zinc/44/65/37/565446537.db2.gz HJUCFBISJANSCN-ZDUSSCGKSA-N -1 1 381.460 3.181 10 5 GGBEMM C[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)Oc1ccccc1Cl ZINC000173709449 565578433 /nfs/dbraw/zinc/57/84/33/565578433.db2.gz KZLSGGOWPSTJOG-VIFPVBQESA-N -1 1 376.843 3.056 10 5 GGBEMM Cc1cc(CC[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cc(C)c1O ZINC000191065632 565580904 /nfs/dbraw/zinc/58/09/04/565580904.db2.gz JFGPYWZDBRVSEH-UHFFFAOYSA-N -1 1 384.841 3.092 10 5 GGBEMM CC[C@@H]([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nccs1 ZINC000416404574 566064092 /nfs/dbraw/zinc/06/40/92/566064092.db2.gz WYGOGWPUATUMGI-SECBINFHSA-N -1 1 395.384 3.500 10 5 GGBEMM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](c1ccccn1)C1CCC1 ZINC000599413391 566262739 /nfs/dbraw/zinc/26/27/39/566262739.db2.gz YITSLDUNDVCMSP-MRXNPFEDSA-N -1 1 381.841 3.463 10 5 GGBEMM COc1cccc(F)c1[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000462388413 566294948 /nfs/dbraw/zinc/29/49/48/566294948.db2.gz BDNPJKVSLHZELX-SECBINFHSA-N -1 1 388.804 3.435 10 5 GGBEMM C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)Oc1ccc(Cl)cc1 ZINC000462572271 566325881 /nfs/dbraw/zinc/32/58/81/566325881.db2.gz NDBVTSCIEQMVMB-SECBINFHSA-N -1 1 376.843 3.056 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2COc3c2ccc(Cl)c3Cl)s1 ZINC000462609336 566334244 /nfs/dbraw/zinc/33/42/44/566334244.db2.gz BHTXGXXXSSVGPQ-MRVPVSSYSA-N -1 1 395.245 3.375 10 5 GGBEMM CSc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000537195870 566430170 /nfs/dbraw/zinc/43/01/70/566430170.db2.gz CCDZAEFZTVATHA-UHFFFAOYSA-N -1 1 382.419 3.124 10 5 GGBEMM CC(C)(C[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(F)(F)F ZINC000577841149 566469505 /nfs/dbraw/zinc/46/95/05/566469505.db2.gz USZVVVQEWVQAFO-UHFFFAOYSA-N -1 1 394.293 3.480 10 5 GGBEMM O=C([O-])c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1Cl ZINC000485056134 566471847 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CC(C)([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)C(C)(F)F ZINC000594579610 567488046 /nfs/dbraw/zinc/48/80/46/567488046.db2.gz XEGOJSDPUFUUPH-UHFFFAOYSA-N -1 1 387.202 3.069 10 5 GGBEMM C[C@@]1(CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1(F)F ZINC000594857680 567520431 /nfs/dbraw/zinc/52/04/31/567520431.db2.gz NWHWIAFCANNLFF-LLVKDONJSA-N -1 1 388.314 3.327 10 5 GGBEMM C[C@]1(CC[N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1(F)F ZINC000594858981 567522798 /nfs/dbraw/zinc/52/27/98/567522798.db2.gz WQYIRHNHKJPXFD-NSHDSACASA-N -1 1 399.213 3.071 10 5 GGBEMM Cc1[n-][nH]c(=NC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)c1Br ZINC000597730847 567715607 /nfs/dbraw/zinc/71/56/07/567715607.db2.gz CYEGTRKOAGXTNK-UHFFFAOYSA-N -1 1 381.230 3.361 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCCC(F)(F)C2)c(C(F)(F)F)c1 ZINC000533465880 567770091 /nfs/dbraw/zinc/77/00/91/567770091.db2.gz CQCBNLUQVGOHRG-QMMMGPOBSA-N -1 1 388.314 3.470 10 5 GGBEMM CCOc1ccc([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000100488808 570372103 /nfs/dbraw/zinc/37/21/03/570372103.db2.gz CMZAXKMZGBVXGH-UHFFFAOYSA-N -1 1 376.281 3.062 10 5 GGBEMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC1CCC(O)CC1 ZINC000012557087 221207340 /nfs/dbraw/zinc/20/73/40/221207340.db2.gz XMAFRNHBFRWMLE-UHFFFAOYSA-N -1 1 391.449 3.111 10 5 GGBEMM Cc1c([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cccc1[N+](=O)[O-] ZINC000015732044 221342247 /nfs/dbraw/zinc/34/22/47/221342247.db2.gz ADZLQLKDZZAWSF-UHFFFAOYSA-N -1 1 393.446 3.138 10 5 GGBEMM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2cccnc2Cl)c(Br)c1 ZINC000037981171 221876175 /nfs/dbraw/zinc/87/61/75/221876175.db2.gz JYIMKFZHTRBPMV-UHFFFAOYSA-N -1 1 392.618 3.207 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCOc2cccc(Cl)c2Cl)s1 ZINC000066001650 564753616 /nfs/dbraw/zinc/75/36/16/564753616.db2.gz OIVFHAFTHYIPFR-UHFFFAOYSA-N -1 1 397.261 3.320 10 5 GGBEMM CCn1c(C2CCN(C(=O)c3cc([N+](=O)[O-])c(C)s3)CC2)n[n-]c1=S ZINC000068452893 564819079 /nfs/dbraw/zinc/81/90/79/564819079.db2.gz OWNHSFPRPGLBCQ-UHFFFAOYSA-N -1 1 381.483 3.259 10 5 GGBEMM C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000146645143 564881543 /nfs/dbraw/zinc/88/15/43/564881543.db2.gz LWYCGQBSTVCXSH-VIFPVBQESA-N -1 1 384.797 3.016 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(OCC(F)(F)F)cc2)s1 ZINC000098117613 564913325 /nfs/dbraw/zinc/91/33/25/564913325.db2.gz PKWATYYOOHQAMO-UHFFFAOYSA-N -1 1 396.368 3.076 10 5 GGBEMM C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1ncc(-c2ccccc2)o1 ZINC000151556122 564926109 /nfs/dbraw/zinc/92/61/09/564926109.db2.gz RXTCSPAABZCGNZ-SNVBAGLBSA-N -1 1 379.419 3.351 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](C[C@H]2CCOC2)c2ccccc2)s1 ZINC000159785275 565218007 /nfs/dbraw/zinc/21/80/07/565218007.db2.gz UGNFEAPPOYVIJE-OCCSQVGLSA-N -1 1 382.463 3.103 10 5 GGBEMM COC(=O)CCSc1ncccc1[N-]C(=O)c1cc([N+](=O)[O-])c(C)s1 ZINC000273250638 565314168 /nfs/dbraw/zinc/31/41/68/565314168.db2.gz KZUFDSHZYQUGBZ-UHFFFAOYSA-N -1 1 381.435 3.267 10 5 GGBEMM CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1nccs1 ZINC000163372965 565345156 /nfs/dbraw/zinc/34/51/56/565345156.db2.gz DPXCNXSOSNMGAG-SNVBAGLBSA-N -1 1 395.384 3.500 10 5 GGBEMM C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)Oc1ccccc1Cl ZINC000173709464 565578592 /nfs/dbraw/zinc/57/85/92/565578592.db2.gz KZLSGGOWPSTJOG-SECBINFHSA-N -1 1 376.843 3.056 10 5 GGBEMM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1cc(C)ccc1Cl ZINC000327668770 565632214 /nfs/dbraw/zinc/63/22/14/565632214.db2.gz KSMGLCDXPCTLSW-UHFFFAOYSA-N -1 1 384.797 3.144 10 5 GGBEMM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)c(F)cc1Cl ZINC000176726478 565798091 /nfs/dbraw/zinc/79/80/91/565798091.db2.gz PDOBIMXMBMMYPF-UHFFFAOYSA-N -1 1 378.740 3.336 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(OC(F)(F)F)cc2)s1 ZINC000194399061 565813085 /nfs/dbraw/zinc/81/30/85/565813085.db2.gz PXIJYDJHIOFLJG-UHFFFAOYSA-N -1 1 382.341 3.033 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@@H]2CCCO[C@H]2c2ccccc2)s1 ZINC000194433526 565815375 /nfs/dbraw/zinc/81/53/75/565815375.db2.gz MCCVOCVYDQWFBX-BBRMVZONSA-N -1 1 382.463 3.103 10 5 GGBEMM CSc1cccc(C(=O)[N-]c2nnc(-c3c[nH]nc3C)s2)c1[N+](=O)[O-] ZINC000368730792 566244797 /nfs/dbraw/zinc/24/47/97/566244797.db2.gz AGPUTFSAMWJKMD-UHFFFAOYSA-N -1 1 376.423 3.119 10 5 GGBEMM COc1cc(-c2noc(-c3ccc([N+](=O)[O-])n3C)n2)cc(Br)c1[O-] ZINC000445402718 566287626 /nfs/dbraw/zinc/28/76/26/566287626.db2.gz LACZHRZWIZVKFQ-UHFFFAOYSA-N -1 1 395.169 3.127 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCn2ccc3cc(Cl)ccc32)s1 ZINC000509580821 566317735 /nfs/dbraw/zinc/31/77/35/566317735.db2.gz SOXNQAOZKYCTRA-UHFFFAOYSA-N -1 1 385.854 3.243 10 5 GGBEMM C[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)Oc1cccc(Cl)c1 ZINC000462709535 566346012 /nfs/dbraw/zinc/34/60/12/566346012.db2.gz UUVNYGDBILVKHZ-VIFPVBQESA-N -1 1 376.843 3.056 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCCCOc2ccc(Cl)cc2)s1 ZINC000512778389 566555169 /nfs/dbraw/zinc/55/51/69/566555169.db2.gz GNYLDNPYOQHHAF-UHFFFAOYSA-N -1 1 390.870 3.447 10 5 GGBEMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@H]1CCCC(F)(F)C1 ZINC000486707272 566614932 /nfs/dbraw/zinc/61/49/32/566614932.db2.gz WRCROYYOCBHKKD-VIFPVBQESA-N -1 1 399.213 3.214 10 5 GGBEMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-][C@@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000515506615 566717843 /nfs/dbraw/zinc/71/78/43/566717843.db2.gz YZVJHBLGXJKSDT-CMPLNLGQSA-N -1 1 388.232 3.131 10 5 GGBEMM COc1cc(-c2noc(-c3cc([N+](=O)[O-])cn3C)n2)cc(Br)c1[O-] ZINC000581408792 566774790 /nfs/dbraw/zinc/77/47/90/566774790.db2.gz JYKSBIRVVCYFMI-UHFFFAOYSA-N -1 1 395.169 3.127 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]Cc1ccc2ccccc2n1 ZINC000609638631 566778666 /nfs/dbraw/zinc/77/86/66/566778666.db2.gz TXPXXKARMHCTQE-UHFFFAOYSA-N -1 1 377.809 3.275 10 5 GGBEMM O=C(CSc1nc(C2CC2)cc(=O)[n-]1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000470460816 566876134 /nfs/dbraw/zinc/87/61/34/566876134.db2.gz ZSQZLYPKHQCSFA-UHFFFAOYSA-N -1 1 380.813 3.352 10 5 GGBEMM Cc1c(Cl)cc(S(=O)(=O)[N-]c2cccc([S@@](C)=O)c2)cc1[N+](=O)[O-] ZINC000518350132 566879166 /nfs/dbraw/zinc/87/91/66/566879166.db2.gz CUGAYQWGCICUKH-HSZRJFAPSA-N -1 1 388.854 3.095 10 5 GGBEMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@@H]1C[C@H]1c1ccccc1 ZINC000430009375 566976487 /nfs/dbraw/zinc/97/64/87/566976487.db2.gz BHHAEDVFWCKZSP-QWHCGFSZSA-N -1 1 397.250 3.192 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCc2cc(Cl)cc(Cl)c2)s1 ZINC000520626152 567016038 /nfs/dbraw/zinc/01/60/38/567016038.db2.gz UIBQGZBUSOSMGE-UHFFFAOYSA-N -1 1 381.262 3.484 10 5 GGBEMM COc1cccc(C[C@@H](C)[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])c1 ZINC000497422815 567096836 /nfs/dbraw/zinc/09/68/36/567096836.db2.gz UECSWYRPCIDYJH-LLVKDONJSA-N -1 1 384.841 3.166 10 5 GGBEMM CCSc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000432185752 567137356 /nfs/dbraw/zinc/13/73/56/567137356.db2.gz MAIHNPFZTAMCTP-UHFFFAOYSA-N -1 1 382.419 3.206 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]CCc1cc(F)ccc1F ZINC000474212342 567148129 /nfs/dbraw/zinc/14/81/29/567148129.db2.gz NMVJUSIQOCJJSG-UHFFFAOYSA-N -1 1 376.768 3.047 10 5 GGBEMM O=[N+]([O-])c1cc(Br)cc([N-]S(=O)(=O)CCc2ccccc2)c1 ZINC000567362778 567239575 /nfs/dbraw/zinc/23/95/75/567239575.db2.gz BOCCJCUSLRBBQN-UHFFFAOYSA-N -1 1 385.239 3.342 10 5 GGBEMM O=C([O-])c1ccc(NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])c(Cl)c1 ZINC000548213383 567291981 /nfs/dbraw/zinc/29/19/81/567291981.db2.gz URADRLTZKGSLFD-UHFFFAOYSA-N -1 1 391.188 3.401 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@@H]1[C@H]2Cc3cc(F)ccc3[C@@H]12 ZINC000595380104 567560985 /nfs/dbraw/zinc/56/09/85/567560985.db2.gz JYUASCZYUAJUNX-NILFDRSVSA-N -1 1 382.800 3.004 10 5 GGBEMM CO[C@@H](c1ccccc1Cl)[C@@H](C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000479951166 567571375 /nfs/dbraw/zinc/57/13/75/567571375.db2.gz UNUDDPYEBXSVNA-YMTOWFKASA-N -1 1 390.870 3.364 10 5 GGBEMM C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1ccc(F)c(Br)c1 ZINC000507679370 567696778 /nfs/dbraw/zinc/69/67/78/567696778.db2.gz TVAQUWCDDWJPID-ZETCQYMHSA-N -1 1 384.161 3.088 10 5 GGBEMM COC(=O)c1ccc(S(=O)(=O)[N-]c2c(C)cccc2Cl)c([N+](=O)[O-])c1 ZINC000461108171 567720771 /nfs/dbraw/zinc/72/07/71/567720771.db2.gz PMMFHXBQVCSISS-UHFFFAOYSA-N -1 1 384.797 3.144 10 5 GGBEMM COc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](C(F)F)C1CCCCC1 ZINC000598626858 567779974 /nfs/dbraw/zinc/77/99/74/567779974.db2.gz BXZUSBKTISGNNR-ZDUSSCGKSA-N -1 1 378.397 3.096 10 5 GGBEMM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](C(F)F)C1CCCCC1 ZINC000598627151 567780461 /nfs/dbraw/zinc/78/04/61/567780461.db2.gz FJMBHJBIVSIPLD-AWEZNQCLSA-N -1 1 378.397 3.096 10 5 GGBEMM CCOc1ccc(Cl)cc1CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000555610558 567791368 /nfs/dbraw/zinc/79/13/68/567791368.db2.gz DEVQOUDIGYPHPG-UHFFFAOYSA-N -1 1 390.870 3.229 10 5 GGBEMM CC(C)C[C@@H]([N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000599241797 567810990 /nfs/dbraw/zinc/81/09/90/567810990.db2.gz DHQSHBWJDGEKLA-CYBMUJFWSA-N -1 1 386.861 3.047 10 5 GGBEMM O=[N+]([O-])c1ccc(COc2ccc(-c3nnn[n-]3)cc2Br)cc1 ZINC000725342367 1428894759 /nfs/dbraw/zinc/89/47/59/1428894759.db2.gz VKDSGOPYMQWDLC-UHFFFAOYSA-N -1 1 376.170 3.116 10 5 GGBEMM O=C(Nc1ccc(Cc2nnn[n-]2)cc1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000178715867 1424458002 /nfs/dbraw/zinc/45/80/02/1424458002.db2.gz PGFXKKZOPQLPRE-UHFFFAOYSA-N -1 1 380.389 3.166 10 5 GGBEMM CCSc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cc2nnn[n-]2)cc1 ZINC000154725042 1424580744 /nfs/dbraw/zinc/58/07/44/1424580744.db2.gz HWCXLJRQAOQSGE-UHFFFAOYSA-N -1 1 384.421 3.063 10 5 GGBEMM O=C(Nc1ccc(OCc2nnn[n-]2)cc1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC001146994826 1427851278 /nfs/dbraw/zinc/85/12/78/1427851278.db2.gz DSOQHDDYLPWJIG-UHFFFAOYSA-N -1 1 396.388 3.154 10 5 GGBEMM COc1ccc([O-])c(C(=O)c2cc(Cl)c3nc4ccccc4c(=O)n3c2)c1 ZINC000014093446 204521580 /nfs/dbraw/zinc/52/15/80/204521580.db2.gz ZACBNABKWWBLQC-UHFFFAOYSA-N -1 1 380.787 3.446 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cccc(-c3ccccn3)c2)s1 ZINC000124157482 564473012 /nfs/dbraw/zinc/47/30/12/564473012.db2.gz NXAPLGXFBDFXCK-UHFFFAOYSA-N -1 1 375.431 3.197 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccc(C(F)(F)F)cc3[nH]2)s1 ZINC000126905005 564566837 /nfs/dbraw/zinc/56/68/37/564566837.db2.gz JEMYVZKOKMQDCJ-UHFFFAOYSA-N -1 1 392.340 3.352 10 5 GGBEMM CO[C@@H](c1ccc(Cl)cc1)[C@H](C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000128950318 564633843 /nfs/dbraw/zinc/63/38/43/564633843.db2.gz BIZUNGUABIRNRK-LKFCYVNXSA-N -1 1 390.870 3.364 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cccc(OCC(F)(F)F)c2)s1 ZINC000066000572 564753509 /nfs/dbraw/zinc/75/35/09/564753509.db2.gz GTUAYEAQCXUOHS-UHFFFAOYSA-N -1 1 396.368 3.076 10 5 GGBEMM Cc1cc(Cl)ccc1OCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000066001690 564753563 /nfs/dbraw/zinc/75/35/63/564753563.db2.gz AYAYHVYUPAKVPJ-UHFFFAOYSA-N -1 1 390.870 3.366 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)c2ccccn2)s1 ZINC000066327389 564762650 /nfs/dbraw/zinc/76/26/50/564762650.db2.gz RFQKTUQHNGLIHC-MRXNPFEDSA-N -1 1 375.431 3.119 10 5 GGBEMM Cc1cc(S(=O)(=O)[N-]c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)c(C)s1 ZINC000153194468 564987598 /nfs/dbraw/zinc/98/75/98/564987598.db2.gz BNIJLFCZNPCGGR-UHFFFAOYSA-N -1 1 378.435 3.464 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)c2cccnc2)s1 ZINC000171768563 565449272 /nfs/dbraw/zinc/44/92/72/565449272.db2.gz ROAKPXWVDFDHQF-MRXNPFEDSA-N -1 1 375.431 3.119 10 5 GGBEMM COC[C@H]([N-]S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1)c1ccc(C)o1 ZINC000175348008 565694732 /nfs/dbraw/zinc/69/47/32/565694732.db2.gz YDLSPUUFNYJCNK-ZDUSSCGKSA-N -1 1 388.829 3.124 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCc2csc(-c3ccccc3)n2)s1 ZINC000175747913 565721436 /nfs/dbraw/zinc/72/14/36/565721436.db2.gz OYSDLGKWKSCNAA-UHFFFAOYSA-N -1 1 395.487 3.301 10 5 GGBEMM CCCc1cc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]n1 ZINC000414439934 565933042 /nfs/dbraw/zinc/93/30/42/565933042.db2.gz GQLMQPSFFKBHHW-UHFFFAOYSA-N -1 1 378.332 3.090 10 5 GGBEMM CC(C)[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc21)C(F)(F)F ZINC000414478374 565941440 /nfs/dbraw/zinc/94/14/40/565941440.db2.gz OVCBOZMTDSAUTH-ZDUSSCGKSA-N -1 1 377.344 3.008 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@H](c1ccccn1)C1CCC1 ZINC000599413063 566261614 /nfs/dbraw/zinc/26/16/14/566261614.db2.gz VSUSZRALXVABES-HNNXBMFYSA-N -1 1 381.841 3.463 10 5 GGBEMM O=C(N[C@@H](c1ccc(Cl)cc1)C(F)(F)F)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000445001267 566262698 /nfs/dbraw/zinc/26/26/98/566262698.db2.gz SSINNVJOVASUDT-NSHDSACASA-N -1 1 375.690 3.382 10 5 GGBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@H]1c1ccc(Br)cc1 ZINC000445004194 566263116 /nfs/dbraw/zinc/26/31/16/566263116.db2.gz MJNRFQKGCKYSMI-ZDUSSCGKSA-N -1 1 392.209 3.435 10 5 GGBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@@H]1c1ccc(Br)cc1 ZINC000445004191 566263164 /nfs/dbraw/zinc/26/31/64/566263164.db2.gz MJNRFQKGCKYSMI-CYBMUJFWSA-N -1 1 392.209 3.435 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cccc(-c3cccnc3)c2)s1 ZINC000464189066 566453073 /nfs/dbraw/zinc/45/30/73/566453073.db2.gz WXWMNXMZIPUHFU-UHFFFAOYSA-N -1 1 375.431 3.197 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCc2ccc(Cl)cc2Cl)s1 ZINC000512912581 566568179 /nfs/dbraw/zinc/56/81/79/566568179.db2.gz GRRHFIMWPWCGFR-UHFFFAOYSA-N -1 1 381.262 3.484 10 5 GGBEMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@@H]1C[C@@H]1c1ccccc1 ZINC000488965115 566760383 /nfs/dbraw/zinc/76/03/83/566760383.db2.gz BHHAEDVFWCKZSP-CHWSQXEVSA-N -1 1 397.250 3.192 10 5 GGBEMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-]CCC1CCCC1 ZINC000488971704 566760599 /nfs/dbraw/zinc/76/05/99/566760599.db2.gz MXPYHTJAUBCEIS-UHFFFAOYSA-N -1 1 377.260 3.216 10 5 GGBEMM CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2cc(F)cc(Br)c2F)n1 ZINC000489354519 566783899 /nfs/dbraw/zinc/78/38/99/566783899.db2.gz ADGDPCCDDRZQLA-UHFFFAOYSA-N -1 1 375.129 3.104 10 5 GGBEMM O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)[N-]c2c(O)cccc2F)c1 ZINC000610254361 566818466 /nfs/dbraw/zinc/81/84/66/566818466.db2.gz NYYXYUBTLYDSLP-UHFFFAOYSA-N -1 1 391.174 3.003 10 5 GGBEMM O=[N+]([O-])c1cc(Br)cc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)c1 ZINC000562841077 566826452 /nfs/dbraw/zinc/82/64/52/566826452.db2.gz LVSQSEBFXTVIEU-UHFFFAOYSA-N -1 1 399.222 3.093 10 5 GGBEMM Cc1cc(C(=O)Nc2cc(I)ccc2[O-])ccc1[N+](=O)[O-] ZINC000610486305 566834677 /nfs/dbraw/zinc/83/46/77/566834677.db2.gz RAEJAOYRQHFUOG-UHFFFAOYSA-N -1 1 398.156 3.466 10 5 GGBEMM CC(F)(F)CCC[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000451608144 566848737 /nfs/dbraw/zinc/84/87/37/566848737.db2.gz MLAWKXWOWIOZNS-UHFFFAOYSA-N -1 1 387.202 3.071 10 5 GGBEMM O=C([O-])c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000583358533 566944719 /nfs/dbraw/zinc/94/47/19/566944719.db2.gz CUNYPLNEUJPQHY-UHFFFAOYSA-N -1 1 391.188 3.401 10 5 GGBEMM CSc1cccc(C)c1NS(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000471974012 566991811 /nfs/dbraw/zinc/99/18/11/566991811.db2.gz VRWVRPMHAFXAKI-UHFFFAOYSA-N -1 1 382.419 3.124 10 5 GGBEMM O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c1 ZINC000432189677 567137226 /nfs/dbraw/zinc/13/72/26/567137226.db2.gz BVYAFNOSXQYYDQ-UHFFFAOYSA-N -1 1 391.188 3.401 10 5 GGBEMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@@H](c1cc(F)ccc1F)C(F)F ZINC000432968290 567211231 /nfs/dbraw/zinc/21/12/31/567211231.db2.gz WYIJVVKMXQEAND-ZDUSSCGKSA-N -1 1 378.303 3.158 10 5 GGBEMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@H](c1cc(F)ccc1F)C(F)F ZINC000432968289 567211601 /nfs/dbraw/zinc/21/16/01/567211601.db2.gz WYIJVVKMXQEAND-CYBMUJFWSA-N -1 1 378.303 3.158 10 5 GGBEMM Cc1cc(Br)ccc1CN(C)C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000434504695 567311378 /nfs/dbraw/zinc/31/13/78/567311378.db2.gz VTFSIZFSNZWVNH-UHFFFAOYSA-N -1 1 380.198 3.039 10 5 GGBEMM Cc1ccc2c(c1C)OC[C@@H]2[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000476922192 567357436 /nfs/dbraw/zinc/35/74/36/567357436.db2.gz JKHWAOCGRPBYSK-ZDUSSCGKSA-N -1 1 382.825 3.277 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2C[C@@H]2c2ccccc2OC(F)F)s1 ZINC000435593826 567377038 /nfs/dbraw/zinc/37/70/38/567377038.db2.gz SXMCWUDOIQZTOC-ZJUUUORDSA-N -1 1 390.389 3.092 10 5 GGBEMM Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc3c(c2)CCOC3)cc1[N+](=O)[O-] ZINC000594696966 567500808 /nfs/dbraw/zinc/50/08/08/567500808.db2.gz QQCBWQBFGSBOJX-UHFFFAOYSA-N -1 1 382.825 3.430 10 5 GGBEMM C[C@H]([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cscn1 ZINC000594818740 567516541 /nfs/dbraw/zinc/51/65/41/567516541.db2.gz JRWHMXCXMFSBBY-ZETCQYMHSA-N -1 1 381.357 3.110 10 5 GGBEMM CC1(C)[C@H](C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1(F)F ZINC000595354882 567558220 /nfs/dbraw/zinc/55/82/20/567558220.db2.gz YIWUPTKRCAVOQB-JTQLQIEISA-N -1 1 388.314 3.183 10 5 GGBEMM CO[C@H](c1ccccc1Cl)[C@@H](C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000479951164 567571178 /nfs/dbraw/zinc/57/11/78/567571178.db2.gz UNUDDPYEBXSVNA-OTYXRUKQSA-N -1 1 390.870 3.364 10 5 GGBEMM CO[C@H](c1ccccc1Cl)[C@H](C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000479951165 567572072 /nfs/dbraw/zinc/57/20/72/567572072.db2.gz UNUDDPYEBXSVNA-XPTSAGLGSA-N -1 1 390.870 3.364 10 5 GGBEMM O=[N+]([O-])c1ccccc1CCS(=O)(=O)[N-][C@H](C(F)F)C1CCCCC1 ZINC000598628982 567780050 /nfs/dbraw/zinc/78/00/50/567780050.db2.gz WNCOUXIDZPJEKT-HNNXBMFYSA-N -1 1 376.425 3.271 10 5 GGBEMM O=[N+]([O-])c1ccc(CCS(=O)(=O)[N-][C@@H](C(F)F)C2CCCCC2)cc1 ZINC000598628028 567780213 /nfs/dbraw/zinc/78/02/13/567780213.db2.gz KMMBBZBAFADBPF-OAHLLOKOSA-N -1 1 376.425 3.271 10 5 GGBEMM C[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1cccs1 ZINC000038039727 207261110 /nfs/dbraw/zinc/26/11/10/207261110.db2.gz XFJVEEMOINJWPO-QMMMGPOBSA-N -1 1 391.268 3.458 10 5 GGBEMM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2Cl)c([N+](=O)[O-])c1 ZINC000028196332 564360662 /nfs/dbraw/zinc/36/06/62/564360662.db2.gz RQPZCXYNIMDMIN-UHFFFAOYSA-N -1 1 384.797 3.144 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]Cc1ccn(C2CCCC2)n1 ZINC000125648609 564521439 /nfs/dbraw/zinc/52/14/39/564521439.db2.gz UGAFHMDLRSNUNC-UHFFFAOYSA-N -1 1 384.845 3.038 10 5 GGBEMM Cc1n[nH]c(C(F)F)c1[N-]S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1 ZINC000272453351 565287449 /nfs/dbraw/zinc/28/74/49/565287449.db2.gz WPMIZVYIRYOYGT-UHFFFAOYSA-N -1 1 380.760 3.327 10 5 GGBEMM CC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1nccs1 ZINC000163372852 565345032 /nfs/dbraw/zinc/34/50/32/565345032.db2.gz DPXCNXSOSNMGAG-JTQLQIEISA-N -1 1 395.384 3.500 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@H]2CCCO[C@H]2c2ccccc2)s1 ZINC000194433556 565814620 /nfs/dbraw/zinc/81/46/20/565814620.db2.gz MCCVOCVYDQWFBX-CJNGLKHVSA-N -1 1 382.463 3.103 10 5 GGBEMM Cc1c([N-]S(=O)(=O)c2ccc(C(F)(F)F)nc2)c(F)ccc1[N+](=O)[O-] ZINC000225708157 565916048 /nfs/dbraw/zinc/91/60/48/565916048.db2.gz NXZPFMZRMDDCSB-UHFFFAOYSA-N -1 1 379.291 3.257 10 5 GGBEMM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H](CC(C)(C)C)C(F)(F)F ZINC000183304417 566243815 /nfs/dbraw/zinc/24/38/15/566243815.db2.gz UGWGRXCBBRKEQE-GFCCVEGCSA-N -1 1 384.376 3.249 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2N2CCCCC2)s1 ZINC000183500297 566248231 /nfs/dbraw/zinc/24/82/31/566248231.db2.gz RJMQFMDMZHRDEY-UHFFFAOYSA-N -1 1 381.479 3.125 10 5 GGBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@@H]1c1ccc(Br)s1 ZINC000445159987 566271067 /nfs/dbraw/zinc/27/10/67/566271067.db2.gz OQXNFYADQRXJAU-SECBINFHSA-N -1 1 398.238 3.497 10 5 GGBEMM COc1cccc(F)c1[C@H](C)[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000462388414 566294434 /nfs/dbraw/zinc/29/44/34/566294434.db2.gz BDNPJKVSLHZELX-VIFPVBQESA-N -1 1 388.804 3.435 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]C[C@H]1CC12CCSCC2 ZINC000420710342 566306585 /nfs/dbraw/zinc/30/65/85/566306585.db2.gz VIBMBUYUQPGHHZ-SNVBAGLBSA-N -1 1 376.887 3.060 10 5 GGBEMM CC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1c(C)nn(C)c1C ZINC000462604470 566331966 /nfs/dbraw/zinc/33/19/66/566331966.db2.gz TTXMWJQFJMNHQC-GFCCVEGCSA-N -1 1 386.861 3.028 10 5 GGBEMM CC[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1c(C)nn(C)c1C ZINC000462604471 566332262 /nfs/dbraw/zinc/33/22/62/566332262.db2.gz TTXMWJQFJMNHQC-LBPRGKRZSA-N -1 1 386.861 3.028 10 5 GGBEMM C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)Oc1cccc(Cl)c1 ZINC000462709534 566346451 /nfs/dbraw/zinc/34/64/51/566346451.db2.gz UUVNYGDBILVKHZ-SECBINFHSA-N -1 1 376.843 3.056 10 5 GGBEMM CCc1cccc2c(CC[N-]S(=O)(=O)c3ccc([N+](=O)[O-])s3)c[nH]c21 ZINC000485894223 566536945 /nfs/dbraw/zinc/53/69/45/566536945.db2.gz ARBGHPBFNLGNQK-UHFFFAOYSA-N -1 1 379.463 3.221 10 5 GGBEMM C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1nc(C(F)(F)F)cs1 ZINC000486857859 566629857 /nfs/dbraw/zinc/62/98/57/566629857.db2.gz KUXVWVTXCVCTJH-RXMQYKEDSA-N -1 1 387.386 3.171 10 5 GGBEMM COc1ccc(C2(C[N-]S(=O)(=O)c3ccc([N+](=O)[O-])s3)CCC2)cc1 ZINC000542253027 566788354 /nfs/dbraw/zinc/78/83/54/566788354.db2.gz DOGOPXUSSVVCSC-UHFFFAOYSA-N -1 1 382.463 3.065 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCc2c[nH]c3cc(Cl)ccc23)s1 ZINC000610512848 566839659 /nfs/dbraw/zinc/83/96/59/566839659.db2.gz RDHBPSKAEFTNCH-UHFFFAOYSA-N -1 1 385.854 3.312 10 5 GGBEMM O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000432189113 567137991 /nfs/dbraw/zinc/13/79/91/567137991.db2.gz BDDDKEVQEPMSCR-UHFFFAOYSA-N -1 1 391.188 3.401 10 5 GGBEMM CC(C)(CCCNS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-])C(=O)[O-] ZINC000548217128 567291341 /nfs/dbraw/zinc/29/13/41/567291341.db2.gz PNIRDYNBFOWMGZ-UHFFFAOYSA-N -1 1 399.252 3.071 10 5 GGBEMM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(C(C)=O)ccc1Cl ZINC000476483549 567327171 /nfs/dbraw/zinc/32/71/71/567327171.db2.gz LAXWJXXRVUXVKF-UHFFFAOYSA-N -1 1 384.797 3.260 10 5 GGBEMM CC[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N=c1[nH][n-]c(C)c1Br ZINC000597731901 567715590 /nfs/dbraw/zinc/71/55/90/567715590.db2.gz QPRMWSYPGUOYIM-LLVKDONJSA-N -1 1 381.230 3.018 10 5 GGBEMM Cn1cc(CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c2ccc(Cl)cc21 ZINC000444213184 567797183 /nfs/dbraw/zinc/79/71/83/567797183.db2.gz 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ZINC000463864980 566439248 /nfs/dbraw/zinc/43/92/48/566439248.db2.gz GXKIZNSQOVZYQQ-GFCCVEGCSA-N -1 1 382.463 3.063 10 5 GGBEMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-]CCC1=CCCC1 ZINC000513163291 566585633 /nfs/dbraw/zinc/58/56/33/566585633.db2.gz ARYRFISRHYQPLP-UHFFFAOYSA-N -1 1 375.244 3.136 10 5 GGBEMM Cc1cc(NC(=O)c2ccc([N+](=O)[O-])[n-]2)nn1-c1ccc(Cl)c(Cl)c1 ZINC000539693213 566596595 /nfs/dbraw/zinc/59/65/95/566596595.db2.gz JDWZTRQXHAAXCV-UHFFFAOYSA-N -1 1 380.191 3.398 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2nc(-c3ccccc3F)cs2)s1 ZINC000486841733 566628498 /nfs/dbraw/zinc/62/84/98/566628498.db2.gz FRJYNEGUMLCWGB-UHFFFAOYSA-N -1 1 399.450 3.397 10 5 GGBEMM COC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C)c2Cl)c([N+](=O)[O-])c1 ZINC000610412105 566829706 /nfs/dbraw/zinc/82/97/06/566829706.db2.gz SLRGRKJVLAKSOF-UHFFFAOYSA-N -1 1 384.797 3.144 10 5 GGBEMM Cc1cccc(C(=O)Nc2cc(I)ccc2[O-])c1[N+](=O)[O-] ZINC000610485926 566835189 /nfs/dbraw/zinc/83/51/89/566835189.db2.gz ILYVVUOOXSPUML-UHFFFAOYSA-N -1 1 398.156 3.466 10 5 GGBEMM CC(F)(F)CCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000451605250 566848225 /nfs/dbraw/zinc/84/82/25/566848225.db2.gz DFEOXHVWAWKKCV-UHFFFAOYSA-N -1 1 376.303 3.327 10 5 GGBEMM CC(C)(C[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])[C@@H]1CCCCO1 ZINC000610715851 566855844 /nfs/dbraw/zinc/85/58/44/566855844.db2.gz QAYNOUHQBQEABX-ZDUSSCGKSA-N -1 1 376.862 3.122 10 5 GGBEMM CC(C)(C[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])[C@H]1CCCCO1 ZINC000610715850 566856127 /nfs/dbraw/zinc/85/61/27/566856127.db2.gz QAYNOUHQBQEABX-CYBMUJFWSA-N -1 1 376.862 3.122 10 5 GGBEMM Cc1csc(C2([N-]S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])CCC2)n1 ZINC000470766680 566903695 /nfs/dbraw/zinc/90/36/95/566903695.db2.gz QRLFAGOVRPGWBI-UHFFFAOYSA-N -1 1 387.870 3.371 10 5 GGBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(OC3CCCC3)cc2)s1 ZINC000563698585 566909792 /nfs/dbraw/zinc/90/97/92/566909792.db2.gz XZKIPMOWXSAXSV-UHFFFAOYSA-N -1 1 382.463 3.456 10 5 GGBEMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-][C@@H]1CCc2c1ccc(Cl)c2Cl ZINC000525687574 567258004 /nfs/dbraw/zinc/25/80/04/567258004.db2.gz QUUGNBCOSOSIIQ-LLVKDONJSA-N -1 1 388.232 3.262 10 5 GGBEMM Cc1cc(Br)ccc1CN(C)C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000434341520 567305483 /nfs/dbraw/zinc/30/54/83/567305483.db2.gz LZPMPFIQNLXWIB-UHFFFAOYSA-N -1 1 380.198 3.039 10 5 GGBEMM C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)CC(F)F ZINC000592067454 567313095 /nfs/dbraw/zinc/31/30/95/567313095.db2.gz QJIANSQPMCRRDS-ZETCQYMHSA-N -1 1 376.303 3.183 10 5 GGBEMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-]C1CCC2(CC2)CC1 ZINC000434777964 567327281 /nfs/dbraw/zinc/32/72/81/567327281.db2.gz VVVZQKAMLVWPIS-UHFFFAOYSA-N -1 1 389.271 3.358 10 5 GGBEMM Cc1cccc([N+](=O)[O-])c1C(=O)Nc1cc(I)ccc1[O-] ZINC000618469116 567392843 /nfs/dbraw/zinc/39/28/43/567392843.db2.gz QHDXUOQTTIFTNX-UHFFFAOYSA-N -1 1 398.156 3.466 10 5 GGBEMM O=c1[nH]c2c(cc1[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])CCCC2 ZINC000593285298 567403755 /nfs/dbraw/zinc/40/37/55/567403755.db2.gz QUFDRGZUGJAPNQ-UHFFFAOYSA-N -1 1 383.813 3.028 10 5 GGBEMM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cc(Br)cc2nc[nH]c21 ZINC000503523204 567491234 /nfs/dbraw/zinc/49/12/34/567491234.db2.gz FRPCXDOZHYVKED-UHFFFAOYSA-N -1 1 377.154 3.192 10 5 GGBEMM C[C@@]1(CC[N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1(F)F ZINC000594858980 567522930 /nfs/dbraw/zinc/52/29/30/567522930.db2.gz WQYIRHNHKJPXFD-LLVKDONJSA-N -1 1 399.213 3.071 10 5 GGBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@@H]1[C@@H]2Cc3cc(F)ccc3[C@@H]21 ZINC000595380102 567560134 /nfs/dbraw/zinc/56/01/34/567560134.db2.gz JYUASCZYUAJUNX-BYCMXARLSA-N -1 1 382.800 3.004 10 5 GGBEMM O=[N+]([O-])c1ccc(CCS(=O)(=O)[N-][C@H](C(F)F)C2CCCCC2)cc1 ZINC000598628027 567779875 /nfs/dbraw/zinc/77/98/75/567779875.db2.gz KMMBBZBAFADBPF-HNNXBMFYSA-N -1 1 376.425 3.271 10 5 GGBEMM Cc1cc(Oc2cnccn2)ccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000032932319 570944971 /nfs/dbraw/zinc/94/49/71/570944971.db2.gz HSHAEEPBOFSRAY-UHFFFAOYSA-N -1 1 386.389 3.286 10 5 GGBEMM