smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](Sc1cccc(C(F)(F)F)c1[N+](=O)[O-])C(=O)[O-] ZINC000717247927 977885850 /nfs/dbraw/zinc/88/58/50/977885850.db2.gz LUXMAMFHQOBPMM-RXMQYKEDSA-N -1 0 295.238 3.179 10 5 CGBERM CC[C@@H](C)CN(C)c1cc(C)c([N+](=O)[O-])cc1C(=O)[O-] ZINC000721061042 978093839 /nfs/dbraw/zinc/09/38/39/978093839.db2.gz LMDXSZITOHXLPY-SECBINFHSA-N -1 0 280.324 3.084 10 5 CGBERM Cc1ccc(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)cc1 ZINC000095495022 184998546 /nfs/dbraw/zinc/99/85/46/184998546.db2.gz XWLKYVNZJORMOB-UHFFFAOYSA-N -1 0 257.245 3.268 10 5 CGBERM O=C([O-])c1cc([N+](=O)[O-])ccc1OC1CCCCC1 ZINC000022167433 171366076 /nfs/dbraw/zinc/36/60/76/171366076.db2.gz PTLGQWKUEHJWMZ-UHFFFAOYSA-N -1 0 265.265 3.005 10 5 CGBERM COc1ccc(Nc2ccccc2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000032254544 171722465 /nfs/dbraw/zinc/72/24/65/171722465.db2.gz CTYSRBRZYWDOJY-UHFFFAOYSA-N -1 0 288.259 3.045 10 5 CGBERM C[C@H](Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-])c1ccco1 ZINC000035135091 172002187 /nfs/dbraw/zinc/00/21/87/172002187.db2.gz GKXMACRHXVGPHG-QMMMGPOBSA-N -1 0 276.248 3.059 10 5 CGBERM Cc1ccc(-c2nc(-c3ccc([O-])c([N+](=O)[O-])c3)n[nH]2)cc1 ZINC000072237697 176346677 /nfs/dbraw/zinc/34/66/77/176346677.db2.gz LQRCLPYVRALNFB-UHFFFAOYSA-N -1 0 296.286 3.061 10 5 CGBERM CC(C)(C)c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000095883651 260558041 /nfs/dbraw/zinc/55/80/41/260558041.db2.gz IGYZKUXNIXAGHE-UHFFFAOYSA-N -1 0 274.114 3.360 10 5 CGBERM CCCCCNc1cc(C)c([N+](=O)[O-])cc1C(=O)[O-] ZINC000721052619 978093541 /nfs/dbraw/zinc/09/35/41/978093541.db2.gz DLYHVXYRLVJHQG-UHFFFAOYSA-N -1 0 266.297 3.204 10 5 CGBERM O=C([O-])CCCCCCOc1ccc([N+](=O)[O-])cc1 ZINC000575448272 377913536 /nfs/dbraw/zinc/91/35/36/377913536.db2.gz NLGDMAROFVTWMQ-UHFFFAOYSA-N -1 0 267.281 3.009 10 5 CGBERM COc1ccccc1Oc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000019261683 170762292 /nfs/dbraw/zinc/76/22/92/170762292.db2.gz KVFBXOINKBQCRR-UHFFFAOYSA-N -1 0 289.243 3.094 10 5 CGBERM CC(C)C[C@@H](C)Oc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000019273606 170768289 /nfs/dbraw/zinc/76/82/89/170768289.db2.gz VYWCIWHUMQZBRF-SECBINFHSA-N -1 0 267.281 3.106 10 5 CGBERM O=C([O-])c1cc([N+](=O)[O-])ccc1Oc1cccc(F)c1 ZINC000022210220 171373087 /nfs/dbraw/zinc/37/30/87/171373087.db2.gz VGHMWJGGJYSJPX-UHFFFAOYSA-N -1 0 277.207 3.224 10 5 CGBERM O=C([O-])c1ccc(Oc2ccccc2F)c([N+](=O)[O-])c1 ZINC000022217082 171376074 /nfs/dbraw/zinc/37/60/74/171376074.db2.gz GFWONUSJKSRXOF-UHFFFAOYSA-N -1 0 277.207 3.224 10 5 CGBERM CO[C@@H](C)c1ccc2oc3ccc(C(=O)[O-])cc3c(=O)c2c1 ZINC000028261163 171554540 /nfs/dbraw/zinc/55/45/40/171554540.db2.gz KVNUHSSYATZGSW-VIFPVBQESA-N -1 0 298.294 3.352 10 5 CGBERM Cc1cccc(-c2nc(-c3cc([N+](=O)[O-])ccc3[O-])n[nH]2)c1 ZINC000072237765 176346572 /nfs/dbraw/zinc/34/65/72/176346572.db2.gz SVLOJJACONQSNH-UHFFFAOYSA-N -1 0 296.286 3.061 10 5 CGBERM CC(C)=CCCOc1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000697617866 976852915 /nfs/dbraw/zinc/85/29/15/976852915.db2.gz JYYGYETXPQQKSM-UHFFFAOYSA-N -1 0 265.265 3.028 10 5 CGBERM O=[N+]([O-])c1cc(C(F)(F)F)cc2[n-]c(Cl)nc21 ZINC000035976828 344943438 /nfs/dbraw/zinc/94/34/38/344943438.db2.gz URHVTYSXZGDAJF-UHFFFAOYSA-N -1 0 265.578 3.143 10 5 CGBERM O=[N+]([O-])c1ccc(Br)c([O-])c1C(F)(F)F ZINC000220572025 346296228 /nfs/dbraw/zinc/29/62/28/346296228.db2.gz LWHLTQFJEAZJST-UHFFFAOYSA-N -1 0 286.003 3.082 10 5 CGBERM Cc1cc(C(F)(F)F)c(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000575673174 377948847 /nfs/dbraw/zinc/94/88/47/377948847.db2.gz CWLCZAQHFRMXDQ-NSCUHMNNSA-N -1 0 275.182 3.020 10 5 CGBERM O=[N+]([O-])c1c(Br)ccc([O-])c1C(F)F ZINC000575692222 377966567 /nfs/dbraw/zinc/96/65/67/377966567.db2.gz VXMNNRBSKSDOIS-UHFFFAOYSA-N -1 0 268.013 3.001 10 5 CGBERM O=[N+]([O-])c1c([O-])cc(Br)cc1C(F)F ZINC000575692117 377967173 /nfs/dbraw/zinc/96/71/73/377967173.db2.gz UPGRZLXQVHKMTR-UHFFFAOYSA-N -1 0 268.013 3.001 10 5 CGBERM O=C([O-])c1cc(-c2ccccc2F)cc([N+](=O)[O-])c1 ZINC000047204906 304219642 /nfs/dbraw/zinc/21/96/42/304219642.db2.gz JHHNONHHDHGCEH-UHFFFAOYSA-N -1 0 261.208 3.099 10 5 CGBERM O=C([O-])c1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000047204910 304230457 /nfs/dbraw/zinc/23/04/57/304230457.db2.gz JMMQMFGFGFLREH-UHFFFAOYSA-N -1 0 261.208 3.099 10 5 CGBERM O=C([O-])c1cccc2nc3c(Cl)cccc3nc21 ZINC000034156109 304266504 /nfs/dbraw/zinc/26/65/04/304266504.db2.gz RAWBXAFATXLXLS-UHFFFAOYSA-N -1 0 258.664 3.135 10 5 CGBERM C[C@H]1CCCC[C@H]1Oc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019803314 170872384 /nfs/dbraw/zinc/87/23/84/170872384.db2.gz HPMJLYDJDMAOIN-JOYOIKCWSA-N -1 0 279.292 3.251 10 5 CGBERM CC(C)=CCOc1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000037300332 173106479 /nfs/dbraw/zinc/10/64/79/173106479.db2.gz STGWNYIHPUINEW-GQCTYLIASA-N -1 0 277.276 3.038 10 5 CGBERM Cc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3[O-])n[nH]2)cc1 ZINC000072237764 176346548 /nfs/dbraw/zinc/34/65/48/176346548.db2.gz SSEGBADZYQSCFH-UHFFFAOYSA-N -1 0 296.286 3.061 10 5 CGBERM Cc1cc(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])ccc1F ZINC000095495095 301033909 /nfs/dbraw/zinc/03/39/09/301033909.db2.gz XPKKQZBMSZWDTP-UHFFFAOYSA-N -1 0 275.235 3.408 10 5 CGBERM Cc1cc(NC2CCCCC2)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000721045831 978093007 /nfs/dbraw/zinc/09/30/07/978093007.db2.gz NFTCNZBJQGOVPJ-UHFFFAOYSA-N -1 0 278.308 3.346 10 5 CGBERM CC(=O)c1ccc(-c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000095494906 184997916 /nfs/dbraw/zinc/99/79/16/184997916.db2.gz HDCHXYQSPRCOED-UHFFFAOYSA-N -1 0 257.245 3.170 10 5 CGBERM O=c1[n-]c(C2CC2)nc(C2CCCCC2)c1[N+](=O)[O-] ZINC000584634248 346700241 /nfs/dbraw/zinc/70/02/41/346700241.db2.gz ISWUQBROKPCRHE-UHFFFAOYSA-N -1 0 263.297 3.016 10 5 CGBERM O=C([O-])c1ccccc1/C=C/c1cccc([N+](=O)[O-])c1 ZINC000034237036 368972952 /nfs/dbraw/zinc/97/29/52/368972952.db2.gz XKBWHSSSMBVXJJ-CMDGGOBGSA-N -1 0 269.256 3.463 10 5 CGBERM CSc1ccc2oc3ccc(C(=O)[O-])cc3c(=O)c2c1 ZINC000006019886 170169195 /nfs/dbraw/zinc/16/91/95/170169195.db2.gz GEMHNGLORSISHO-UHFFFAOYSA-N -1 0 286.308 3.366 10 5 CGBERM CC[C@@H](C)Sc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000019869565 170900593 /nfs/dbraw/zinc/90/05/93/170900593.db2.gz KQTDZSRDCFZLHQ-SSDOTTSWSA-N -1 0 255.295 3.184 10 5 CGBERM COc1ccc(Nc2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1 ZINC000021995289 171347298 /nfs/dbraw/zinc/34/72/98/171347298.db2.gz RLOAZCIVAAUHIC-UHFFFAOYSA-N -1 0 288.259 3.045 10 5 CGBERM CC(C)C[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000037265472 173073773 /nfs/dbraw/zinc/07/37/73/173073773.db2.gz KREYYVXFMPVPAK-SECBINFHSA-N -1 0 266.297 3.140 10 5 CGBERM C[C@H](Sc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)[O-] ZINC000037754768 173678717 /nfs/dbraw/zinc/67/87/17/173678717.db2.gz VQNUHTFORLAGPH-YFKPBYRVSA-N -1 0 295.238 3.179 10 5 CGBERM CCC(CC)(Cc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000054633167 521459855 /nfs/dbraw/zinc/45/98/55/521459855.db2.gz BYKFZPQEGUVBML-UHFFFAOYSA-N -1 0 251.282 3.028 10 5 CGBERM CCC(CC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000049804316 521459992 /nfs/dbraw/zinc/45/99/92/521459992.db2.gz MUSPBYPNUSZCHV-UHFFFAOYSA-N -1 0 251.282 3.028 10 5 CGBERM O=C([O-])c1ccc([N+](=O)[O-])c(NC2CCC=CCC2)c1 ZINC000718124304 977953903 /nfs/dbraw/zinc/95/39/03/977953903.db2.gz KFQYQVRNXHNSRJ-UHFFFAOYSA-N -1 0 276.292 3.204 10 5 CGBERM O=[N+]([O-])c1c(Br)cc([O-])cc1C(F)F ZINC000575692289 377967135 /nfs/dbraw/zinc/96/71/35/377967135.db2.gz WVISXGCJCNSYHK-UHFFFAOYSA-N -1 0 268.013 3.001 10 5 CGBERM Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1F ZINC000021520134 171315602 /nfs/dbraw/zinc/31/56/02/171315602.db2.gz IHUHJDRYHXQQKO-UHFFFAOYSA-N -1 0 290.250 3.484 10 5 CGBERM O=C([O-])c1cccc(Nc2ccccc2[N+](=O)[O-])c1 ZINC000037406554 173182312 /nfs/dbraw/zinc/18/23/12/173182312.db2.gz BIDMEUFTHXBTIL-UHFFFAOYSA-N -1 0 258.233 3.037 10 5 CGBERM O=C([O-])c1ccc(Oc2ccc([N+](=O)[O-])c(F)c2)c(F)c1 ZINC000043473068 175053834 /nfs/dbraw/zinc/05/38/34/175053834.db2.gz BJBXWUZIYCDQNJ-UHFFFAOYSA-N -1 0 295.197 3.364 10 5 CGBERM O=C([O-])/C=C/c1cc(Cl)c([N+](=O)[O-])cc1C(F)(F)F ZINC000575694296 377969412 /nfs/dbraw/zinc/96/94/12/377969412.db2.gz LKIYGBKZDROBMX-OWOJBTEDSA-N -1 0 295.600 3.365 10 5 CGBERM C[C@H]1CCCc2c1nc1ccc([N+](=O)[O-])cc1c2C(=O)[O-] ZINC000020080948 170986380 /nfs/dbraw/zinc/98/63/80/170986380.db2.gz OYTIZNFGQGDIRL-QMMMGPOBSA-N -1 0 286.287 3.281 10 5 CGBERM O=C([O-])c1cc(Oc2ccc(F)cc2)ccc1[N+](=O)[O-] ZINC000022175162 171370103 /nfs/dbraw/zinc/37/01/03/171370103.db2.gz VKFZANPMKHVPPG-UHFFFAOYSA-N -1 0 277.207 3.224 10 5 CGBERM O=C([O-])C[C@@H](CNc1cc(Cl)ccc1[N+](=O)[O-])C1CC1 ZINC000690567784 976322758 /nfs/dbraw/zinc/32/27/58/976322758.db2.gz QGCUYOFDTSQGIB-VIFPVBQESA-N -1 0 298.726 3.161 10 5 CGBERM C[C@@H](CC(=O)[O-])Sc1nccc2ccc([N+](=O)[O-])cc21 ZINC000710648778 977519003 /nfs/dbraw/zinc/51/90/03/977519003.db2.gz FAUJTMYZHZFWGX-QMMMGPOBSA-N -1 0 292.316 3.098 10 5 CGBERM C[C@@H](COc1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(C)(C)C ZINC000710719822 977522510 /nfs/dbraw/zinc/52/25/10/977522510.db2.gz PODSDASSMYILAB-VIFPVBQESA-N -1 0 281.308 3.354 10 5 CGBERM CC[C@H](Nc1ccc([N+](=O)[O-])c(C(=O)[O-])c1)C(C)C ZINC000049147201 345072014 /nfs/dbraw/zinc/07/20/14/345072014.db2.gz GPKODHCNUBSALM-NSHDSACASA-N -1 0 266.297 3.140 10 5 CGBERM O=C([O-])[C@H](c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000062152693 369620511 /nfs/dbraw/zinc/62/05/11/369620511.db2.gz VKNVRMIYPIOSQS-ZDUSSCGKSA-N -1 0 263.293 3.343 10 5 CGBERM O=C([O-])/C=C/c1c(Cl)cc([N+](=O)[O-])cc1C(F)(F)F ZINC000575694847 377969225 /nfs/dbraw/zinc/96/92/25/377969225.db2.gz OJGYVOMEJCNOSV-OWOJBTEDSA-N -1 0 295.600 3.365 10 5 CGBERM CCc1cc([S-])c([N+](=O)[O-])c(OC(F)(F)F)c1 ZINC000575704753 377978420 /nfs/dbraw/zinc/97/84/20/377978420.db2.gz BMSPPLPQPMIOEO-UHFFFAOYSA-N -1 0 267.228 3.345 10 5 CGBERM O=C([O-])c1ccc(-c2ccccc2F)cc1[N+](=O)[O-] ZINC000047204908 304230680 /nfs/dbraw/zinc/23/06/80/304230680.db2.gz RPEOAQRLBZRZQM-UHFFFAOYSA-N -1 0 261.208 3.099 10 5 CGBERM Cc1ccccc1CNc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000013079654 170530640 /nfs/dbraw/zinc/53/06/40/170530640.db2.gz OSFCLOXMQARKOZ-UHFFFAOYSA-N -1 0 286.287 3.214 10 5 CGBERM O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1cc(F)ccc1F ZINC000019979677 170958602 /nfs/dbraw/zinc/95/86/02/170958602.db2.gz QOFGCZGDHRQKOJ-UHFFFAOYSA-N -1 0 294.213 3.315 10 5 CGBERM Cc1ccc(F)cc1-c1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC000095495096 301610386 /nfs/dbraw/zinc/61/03/86/301610386.db2.gz FBLHCBIKGGZJCD-UHFFFAOYSA-N -1 0 275.235 3.408 10 5 CGBERM C[C@H](COc1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(C)(C)C ZINC000710719821 977522517 /nfs/dbraw/zinc/52/25/17/977522517.db2.gz PODSDASSMYILAB-SECBINFHSA-N -1 0 281.308 3.354 10 5 CGBERM Cc1cc([N+](=O)[O-])ccc1OCc1cc(C(=O)[O-])cs1 ZINC000711436861 977547789 /nfs/dbraw/zinc/54/77/89/977547789.db2.gz NZJIPTSVNIGKRD-UHFFFAOYSA-N -1 0 293.300 3.242 10 5 CGBERM Cc1cc(N[C@H]2CC[C@@H](C)C2)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000721045258 978092750 /nfs/dbraw/zinc/09/27/50/978092750.db2.gz HYRZZZXAGHMFRU-SCZZXKLOSA-N -1 0 278.308 3.202 10 5 CGBERM O=[N+]([O-])c1ccc(Sc2ccccc2)c([S@@](=O)[O-])c1 ZINC000048520924 345067389 /nfs/dbraw/zinc/06/73/89/345067389.db2.gz HXPYZNNVMDTYSI-UHFFFAOYSA-N -1 0 295.341 3.327 10 5 CGBERM Cc1noc(C)c1-c1ccc2c(c1)[n-]cc([N+](=O)[O-])c2=O ZINC000117476017 345984461 /nfs/dbraw/zinc/98/44/61/345984461.db2.gz IWQNCQKUTFNELH-UHFFFAOYSA-N -1 0 285.259 3.120 10 5 CGBERM O=C([O-])C[C@H](O)Cc1cc2ccccc2c2ccccc12 ZINC000584590808 346685665 /nfs/dbraw/zinc/68/56/65/346685665.db2.gz WCAJCKFGGXQDKU-CQSZACIVSA-N -1 0 280.323 3.371 10 5 CGBERM O=C([O-])c1ccnc(Oc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000037979861 369130959 /nfs/dbraw/zinc/13/09/59/369130959.db2.gz FQLGVYBZYPEAHR-UHFFFAOYSA-N -1 0 294.650 3.134 10 5 CGBERM CCOP(=O)(Cc1ccc([N+](=O)[O-])c([O-])c1)OCC ZINC000038295574 369145971 /nfs/dbraw/zinc/14/59/71/369145971.db2.gz YTYRGEHXNWZUHL-UHFFFAOYSA-N -1 0 289.224 3.067 10 5 CGBERM Cc1c(/C=C/C(=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000575674112 377949453 /nfs/dbraw/zinc/94/94/53/377949453.db2.gz 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255.295 3.185 10 5 CGBERM O=C([O-])c1ccc(CSc2ccccc2[N+](=O)[O-])o1 ZINC000035286631 172104407 /nfs/dbraw/zinc/10/44/07/172104407.db2.gz WVVNJSSLZUOEIE-UHFFFAOYSA-N -1 0 279.273 3.178 10 5 CGBERM O=C([O-])c1c(Cl)c(Cl)cc([N+](=O)[O-])c1Cl ZINC000035333676 172131363 /nfs/dbraw/zinc/13/13/63/172131363.db2.gz SMCNYDNOUJWRBX-UHFFFAOYSA-N -1 0 270.455 3.253 10 5 CGBERM O=C1[N-]C(=O)/C(=C/c2c3ccccc3cc3ccccc32)N1 ZINC000038198032 174136595 /nfs/dbraw/zinc/13/65/95/174136595.db2.gz SBPYHDWXMCLEJG-YBEGLDIGSA-N -1 0 288.306 3.173 10 5 CGBERM Cc1cc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)ccc1F ZINC000095495094 301033817 /nfs/dbraw/zinc/03/38/17/301033817.db2.gz IOHBOYSQIQYXTG-UHFFFAOYSA-N -1 0 275.235 3.408 10 5 CGBERM CCCC[C@@H](C)Nc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000050889855 521011877 /nfs/dbraw/zinc/01/18/77/521011877.db2.gz VUDGBXZIHZVGBX-SECBINFHSA-N -1 0 266.297 3.284 10 5 CGBERM Cc1c(OCc2csc(C(=O)[O-])c2)cccc1[N+](=O)[O-] ZINC000689117088 976227063 /nfs/dbraw/zinc/22/70/63/976227063.db2.gz 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261.208 3.099 10 5 CGBERM CC(C)(CSCc1cc(F)ccc1[N+](=O)[O-])C(=O)[O-] ZINC000700257136 976939845 /nfs/dbraw/zinc/93/98/45/976939845.db2.gz MINQLUXVQOYUFE-UHFFFAOYSA-N -1 0 287.312 3.078 10 5 CGBERM O=[N+]([O-])c1c([O-])c(Cl)cc(Br)c1Cl ZINC000039002922 344957284 /nfs/dbraw/zinc/95/72/84/344957284.db2.gz DFMLGJWZXQGELD-UHFFFAOYSA-N -1 0 286.896 3.370 10 5 CGBERM O=[N+]([O-])c1ccc([O-])c(Br)c1C(F)F ZINC000575692047 377966620 /nfs/dbraw/zinc/96/66/20/377966620.db2.gz SVUOZMLFYQHDIC-UHFFFAOYSA-N -1 0 268.013 3.001 10 5 CGBERM O=[N+]([O-])c1cc([O-])c(C(F)F)c(Br)c1 ZINC000575690911 377966746 /nfs/dbraw/zinc/96/67/46/377966746.db2.gz GCRVFEKSTYVDSM-UHFFFAOYSA-N -1 0 268.013 3.001 10 5 CGBERM O=C([O-])/C=C/c1c(Cl)cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000575693670 377967890 /nfs/dbraw/zinc/96/78/90/377967890.db2.gz DITPJCNKWABROA-OWOJBTEDSA-N -1 0 295.600 3.365 10 5 CGBERM O=C([O-])c1cc(-c2cc(F)cc(F)c2)cc([N+](=O)[O-])c1 ZINC000095495133 304218840 /nfs/dbraw/zinc/21/88/40/304218840.db2.gz 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ZINC000104831262 301597769 /nfs/dbraw/zinc/59/77/69/301597769.db2.gz UWHXIQLUQREANY-UHFFFAOYSA-N -1 0 272.691 3.443 10 5 CGBERM O=C([O-])CCCSc1nccc2c1cccc2[N+](=O)[O-] ZINC000694621105 976703467 /nfs/dbraw/zinc/70/34/67/976703467.db2.gz PWVMPFZKPWZYIQ-UHFFFAOYSA-N -1 0 292.316 3.100 10 5 CGBERM Cc1cc(NCc2ccccc2)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000721059813 978093749 /nfs/dbraw/zinc/09/37/49/978093749.db2.gz AQXHQLNXWXEGQD-UHFFFAOYSA-N -1 0 286.287 3.214 10 5 CGBERM O=C([O-])c1ccc2c(ccn2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000108253331 345936736 /nfs/dbraw/zinc/93/67/36/345936736.db2.gz HSBWNIQVLMCLFF-UHFFFAOYSA-N -1 0 296.282 3.296 10 5 CGBERM O=[N+]([O-])c1ccc(Br)c(C(F)F)c1[O-] ZINC000575692253 377966529 /nfs/dbraw/zinc/96/65/29/377966529.db2.gz WFUMBVUBQXTJDK-UHFFFAOYSA-N -1 0 268.013 3.001 10 5 CGBERM O=C([O-])/C=C/c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl ZINC000575694300 377969364 /nfs/dbraw/zinc/96/93/64/377969364.db2.gz LLOPPAAVPVADKK-OWOJBTEDSA-N -1 0 295.600 3.365 10 5 CGBERM C[C@H](Sc1cccc(C(F)(F)F)c1[N+](=O)[O-])C(=O)[O-] ZINC000717248316 977885085 /nfs/dbraw/zinc/88/50/85/977885085.db2.gz LUXMAMFHQOBPMM-YFKPBYRVSA-N -1 0 295.238 3.179 10 5 CGBERM Cc1cc(Sc2ccncc2)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000721042755 978093109 /nfs/dbraw/zinc/09/31/09/978093109.db2.gz SIHVXMSYFSCVGQ-UHFFFAOYSA-N -1 0 290.300 3.148 10 5 CGBERM COc1cc2c(cc1O)oc1c2c(=O)oc2cc([O-])ccc12 ZINC000014778687 368685115 /nfs/dbraw/zinc/68/51/15/368685115.db2.gz MQORJFLPGOCLDS-UHFFFAOYSA-N -1 0 298.250 3.112 10 5 endogenous,in-man CGBERM O=C([O-])c1cc(-c2cc(F)ccc2F)cc([N+](=O)[O-])c1 ZINC000095495142 304218863 /nfs/dbraw/zinc/21/88/63/304218863.db2.gz CLKHDUMFNUCSAN-UHFFFAOYSA-N -1 0 279.198 3.238 10 5 CGBERM O=C([O-])c1cc(-c2cccc(F)c2F)cc([N+](=O)[O-])c1 ZINC000095495136 304219470 /nfs/dbraw/zinc/21/94/70/304219470.db2.gz WOBGBFMLQIACQT-UHFFFAOYSA-N -1 0 279.198 3.238 10 5 CGBERM O=C([O-])c1ccc([N+](=O)[O-])cc1-c1cc(F)ccc1F ZINC000095495143 304251433 /nfs/dbraw/zinc/25/14/33/304251433.db2.gz HLEPVGRBHNJAAF-UHFFFAOYSA-N -1 0 279.198 3.238 10 5 CGBERM Cc1cccc(Oc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1 ZINC000013179433 170539018 /nfs/dbraw/zinc/53/90/18/170539018.db2.gz MBWMOYPZUQOFHF-UHFFFAOYSA-N -1 0 273.244 3.394 10 5 CGBERM O=C([O-])[C@H](Nc1ccc(F)cc1[N+](=O)[O-])C1CCCCC1 ZINC000038037085 174036465 /nfs/dbraw/zinc/03/64/65/174036465.db2.gz JWEYGFSEKCOYMJ-CYBMUJFWSA-N -1 0 296.298 3.179 10 5 CGBERM O=C([O-])c1ccccc1Oc1cc(F)ccc1[N+](=O)[O-] ZINC000038081217 174090486 /nfs/dbraw/zinc/09/04/86/174090486.db2.gz TVPAJNLWIGKTBR-UHFFFAOYSA-N -1 0 277.207 3.224 10 5 CGBERM Cc1ccc(F)c(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)c1 ZINC000095495085 301602341 /nfs/dbraw/zinc/60/23/41/301602341.db2.gz XKDLSHURBVREJM-UHFFFAOYSA-N -1 0 275.235 3.408 10 5 CGBERM CC(C)C(C)(C)CSc1nccc(C(=O)[O-])c1[N+](=O)[O-] ZINC000718553371 977973148 /nfs/dbraw/zinc/97/31/48/977973148.db2.gz GONNPYPNBQHVMV-UHFFFAOYSA-N -1 0 298.364 3.462 10 5 CGBERM Cc1cc(N(C)CC(C)(C)C)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000721061705 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