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]([NH3+])c1ccc(Cl)cc1[O-] 75067677 573471986 /nfs/dbraw/zinc/47/19/86/573471986.db2.gz NLERKJSLFROAFM-YFKPBYRVSA-N 0 1 171.627 2.065 10 10 AECEMN [O-]c1cc(Cl)ccc1[C@H]1CC[NH2+]1 104578596 573030450 /nfs/dbraw/zinc/03/04/50/573030450.db2.gz QAOFPFVNUFRCLD-MRVPVSSYSA-N 0 1 183.638 2.080 10 10 AECEMN N#C[N-][N+](=O)c1cccc(Cl)c1 105359370 573262605 /nfs/dbraw/zinc/26/26/05/573262605.db2.gz GUPPNKDSLOLXNK-ZHACJKMWSA-N 0 1 181.582 2.415 10 10 AECEMN [O-]c1cccc(Cl)c1[C@H]1CC[NH2+]1 211798772 573467161 /nfs/dbraw/zinc/46/71/61/573467161.db2.gz VWWHOCGMBQYUBA-SSDOTTSWSA-N 0 1 183.638 2.080 10 10 AECEMN Cc1ccc(C2([NH3+])CCC2)c([O-])c1F 238475405 573667214 /nfs/dbraw/zinc/66/72/14/573667214.db2.gz SSLYENQQYYVZQO-UHFFFAOYSA-N 0 1 195.237 2.178 10 10 AECEMN Cc1cc([C@H](C)[NH3+])c([O-])cc1Cl 75845046 573703887 /nfs/dbraw/zinc/70/38/87/573703887.db2.gz BTTGQDNXJHFNJP-LURJTMIESA-N 0 1 185.654 2.374 10 10 AECEMN Cc1cc([C@@H](C)[NH3+])c([O-])cc1Cl 75845045 573705843 /nfs/dbraw/zinc/70/58/43/573705843.db2.gz BTTGQDNXJHFNJP-ZCFIWIBFSA-N 0 1 185.654 2.374 10 10 AECEMN Cc1cc([O-])c([C@@H]2CC[NH2+]2)cc1Cl 238489017 573735523 /nfs/dbraw/zinc/73/55/23/573735523.db2.gz CQDPTZLZCBPSOO-VIFPVBQESA-N 0 1 197.665 2.388 10 10 AECEMN Cc1ccc(F)c(C2([NH3+])CCC2)c1[O-] 238499758 573753544 /nfs/dbraw/zinc/75/35/44/573753544.db2.gz LAPDOQYVVSFSSE-UHFFFAOYSA-N 0 1 195.237 2.178 10 10 AECEMN Cc1cc([C@H]2CC[NH2+]2)c([O-])cc1Cl 238524367 573822760 /nfs/dbraw/zinc/82/27/60/573822760.db2.gz HXYYZWBCDGTOBV-SECBINFHSA-N 0 1 197.665 2.388 10 10 AECEMN Cc1cc(F)c([O-])c(C(C)(C)[NH3+])c1 258150531 573843996 /nfs/dbraw/zinc/84/39/96/573843996.db2.gz TZSHBTPWQJKQAD-UHFFFAOYSA-N 0 1 183.226 2.034 10 10 AECEMN [O-]c1cc(Cl)ccc1C[NH2+]C1CC1 258183246 573931985 /nfs/dbraw/zinc/93/19/85/573931985.db2.gz SRWKNXRLXDSLST-UHFFFAOYSA-N 0 1 197.665 2.298 10 10 AECEMN [NH3+][C@@H](c1c([O-])cccc1Cl)C1CC1 104398527 573972885 /nfs/dbraw/zinc/97/28/85/573972885.db2.gz GCYNFXHCYMCIRP-SNVBAGLBSA-N 0 1 197.665 2.455 10 10 AECEMN CC[C@H]([NH3+])c1c([O-])cccc1Cl 104401778 573980058 /nfs/dbraw/zinc/98/00/58/573980058.db2.gz SECULGAHYYLJMW-ZETCQYMHSA-N 0 1 185.654 2.455 10 10 AECEMN [O-]c1cc(Cl)ccc1[C@@H]1CC[NH2+]1 104461372 573987384 /nfs/dbraw/zinc/98/73/84/573987384.db2.gz QAOFPFVNUFRCLD-QMMMGPOBSA-N 0 1 183.638 2.080 10 10 AECEMN CC[C@@H]([NH3+])c1cc2[nH]ccc2cc1[O-] 104515838 574021952 /nfs/dbraw/zinc/02/19/52/574021952.db2.gz JRWMALCNWLRCQU-SECBINFHSA-N 0 1 190.246 2.283 10 10 AECEMN C[NH2+][C@H](C)c1c([O-])cccc1Cl 104519259 574024949 /nfs/dbraw/zinc/02/49/49/574024949.db2.gz CFBBMEPXWRRHPS-ZCFIWIBFSA-N 0 1 185.654 2.326 10 10 AECEMN Cc1cc([O-])c(C[NH+](C)C)cc1Cl 207322009 1169323132 /nfs/dbraw/zinc/32/31/32/1169323132.db2.gz GNSYCFOMDQCPCK-UHFFFAOYSA-N 0 1 199.681 2.416 10 10 AECEMN C[C@H]1[NH2+]CCc2c(Cl)ccc([O-])c21 214068257 571711570 /nfs/dbraw/zinc/71/15/70/571711570.db2.gz LUQKXDNTDZYLET-ZCFIWIBFSA-N 0 1 197.665 2.252 10 10 AECEMN C[C@@H]1[NH2+]CCc2cc(Cl)cc([O-])c21 214070448 571712079 /nfs/dbraw/zinc/71/20/79/571712079.db2.gz DRFYKTJBHJISEV-LURJTMIESA-N 0 1 197.665 2.252 10 10 AECEMN C[N@H+]1CCc2ccc(Cl)c([O-])c2C1 214069588 571712654 /nfs/dbraw/zinc/71/26/54/571712654.db2.gz XFYWOGRBRBUFNO-UHFFFAOYSA-N 0 1 197.665 2.034 10 10 AECEMN C[C@@H]1[NH2+]CCc2c(Cl)ccc([O-])c21 214068306 571712671 /nfs/dbraw/zinc/71/26/71/571712671.db2.gz LUQKXDNTDZYLET-LURJTMIESA-N 0 1 197.665 2.252 10 10 AECEMN C[NH2+]Cc1c(Cl)ccc(C)c1[O-] 214431718 571753896 /nfs/dbraw/zinc/75/38/96/571753896.db2.gz DXJMRFXOWXWJRV-UHFFFAOYSA-N 0 1 185.654 2.073 10 10 AECEMN Cc1cc([O-])c([C@H](C)[NH3+])c(Cl)c1 214433523 571753701 /nfs/dbraw/zinc/75/37/01/571753701.db2.gz MMEGGLCGQSCSPN-LURJTMIESA-N 0 1 185.654 2.374 10 10 AECEMN C[NH2+]Cc1c([O-])cc(C)cc1Cl 214431563 571755332 /nfs/dbraw/zinc/75/53/32/571755332.db2.gz QAKCIXHGDIPHEH-UHFFFAOYSA-N 0 1 185.654 2.073 10 10 AECEMN CSc1sccc1O 139058398 571865958 /nfs/dbraw/zinc/86/59/58/571865958.db2.gz SAHSXQQPHFYBGN-UHFFFAOYSA-N 0 1 146.236 2.176 10 10 AECEMN Oc1cc(Cl)c(O)c(Cl)c1O 140085572 571994974 /nfs/dbraw/zinc/99/49/74/571994974.db2.gz GURMNUSOVXQLNZ-UHFFFAOYSA-N 0 1 195.001 2.110 10 10 AECEMN CCCCCc1n[nH]nc1CN=[N+]=[N-] 238250002 572455308 /nfs/dbraw/zinc/45/53/08/572455308.db2.gz HZCGPHJCLHUXOD-UHFFFAOYSA-N 0 1 194.242 2.348 10 10 AECEMN [O-]c1cc(Cl)ccc1[C@@H]1CCC[NH2+]1 72201742 572651560 /nfs/dbraw/zinc/65/15/60/572651560.db2.gz JGJHAZDCSRQABW-VIFPVBQESA-N 0 1 197.665 2.470 10 10 AECEMN [O-]c1cc(Cl)ccc1[C@H]1CCC[NH2+]1 72201743 572652805 /nfs/dbraw/zinc/65/28/05/572652805.db2.gz JGJHAZDCSRQABW-SECBINFHSA-N 0 1 197.665 2.470 10 10 AECEMN Cc1c(F)ccc([C@@H]2CCC[NH2+]2)c1[O-] 72201691 572653173 /nfs/dbraw/zinc/65/31/73/572653173.db2.gz PSEYUUCCFRONRU-JTQLQIEISA-N 0 1 195.237 2.264 10 10 AECEMN Cc1c(F)ccc([C@H]2CCC[NH2+]2)c1[O-] 72201692 572653644 /nfs/dbraw/zinc/65/36/44/572653644.db2.gz PSEYUUCCFRONRU-SNVBAGLBSA-N 0 1 195.237 2.264 10 10 AECEMN CCN(CCF)Cc1ccc(N)cc1 87775879 572711620 /nfs/dbraw/zinc/71/16/20/572711620.db2.gz DHTBLKHLNOIXEF-UHFFFAOYSA-N 0 1 196.269 2.060 10 10 AECEMN CN(C)N=Nc1ccc2nc[nH]c2c1 254555775 572740525 /nfs/dbraw/zinc/74/05/25/572740525.db2.gz JIWVDIFFDXRHMX-UHFFFAOYSA-N 0 1 189.222 2.123 10 10 AECEMN [O-]c1cccc(Cl)c1[C@@H]1CC[NH2+]1 104528377 572993743 /nfs/dbraw/zinc/99/37/43/572993743.db2.gz VWWHOCGMBQYUBA-ZETCQYMHSA-N 0 1 183.638 2.080 10 10 AECEMN C[C@@H]([NH3+])c1c([O-])cccc1Cl 104524643 572995640 /nfs/dbraw/zinc/99/56/40/572995640.db2.gz VDVGTTGFYZTAJT-RXMQYKEDSA-N 0 1 171.627 2.065 10 10 AECEMN [NH3+]Cc1ccc2ccccc2c1[O-] 82599546 573122509 /nfs/dbraw/zinc/12/25/09/573122509.db2.gz QUHJFAAQOMRQLG-UHFFFAOYSA-N 0 1 173.215 2.004 10 10 AECEMN C[NH+](C)Cc1ccc(Cl)cc1[O-] 142218033 573191260 /nfs/dbraw/zinc/19/12/60/573191260.db2.gz BPZGBQDUDLIOED-UHFFFAOYSA-N 0 1 185.654 2.107 10 10 AECEMN N#C[N-][N+](=O)c1ccccc1Cl 105359359 573264081 /nfs/dbraw/zinc/26/40/81/573264081.db2.gz YGQSPDSMOUXGIK-ZHACJKMWSA-N 0 1 181.582 2.415 10 10 AECEMN Oc1cc2scc(O)c2cc1O 142374507 573267119 /nfs/dbraw/zinc/26/71/19/573267119.db2.gz LYRIMKMXOLQVOC-UHFFFAOYSA-N 0 1 182.200 2.018 10 10 AECEMN C[NH2+][C@@H](C)c1cccc(SC)c1[O-] 238333535 573288941 /nfs/dbraw/zinc/28/89/41/573288941.db2.gz MQXNOWXFNXIZQI-ZETCQYMHSA-N 0 1 197.303 2.395 10 10 AECEMN CCc1cc(F)c([O-])c(C2([NH3+])CC2)c1 214798918 573372624 /nfs/dbraw/zinc/37/26/24/573372624.db2.gz CYZSGYHXXJKOMM-UHFFFAOYSA-N 0 1 195.237 2.042 10 10 AECEMN CSc1cccc(C2([NH3+])CC2)c1[O-] 238382465 573413702 /nfs/dbraw/zinc/41/37/02/573413702.db2.gz BZFVVELLVDMFNO-UHFFFAOYSA-N 0 1 195.287 2.062 10 10 AECEMN C[NH2+][C@@H](C)c1c([O-])cccc1Cl 211762938 573447364 /nfs/dbraw/zinc/44/73/64/573447364.db2.gz CFBBMEPXWRRHPS-LURJTMIESA-N 0 1 185.654 2.326 10 10 AECEMN Cc1cc(F)c([O-])c(C2([NH3+])CCC2)c1 258036127 573466024 /nfs/dbraw/zinc/46/60/24/573466024.db2.gz JLNIRBWMDPAXRJ-UHFFFAOYSA-N 0 1 195.237 2.178 10 10 AECEMN CSc1cccc(C(C)(C)[NH3+])c1[O-] 238423065 573512705 /nfs/dbraw/zinc/51/27/05/573512705.db2.gz JNWGHKSPNABHKM-UHFFFAOYSA-N 0 1 197.303 2.308 10 10 AECEMN CC[C@@H]([NH3+])c1cc(Cl)ccc1[O-] 75416975 573563376 /nfs/dbraw/zinc/56/33/76/573563376.db2.gz YWBQGIUQSFSUPC-MRVPVSSYSA-N 0 1 185.654 2.455 10 10 AECEMN CC[C@H]([NH3+])c1cc(Cl)ccc1[O-] 75416974 573564104 /nfs/dbraw/zinc/56/41/04/573564104.db2.gz YWBQGIUQSFSUPC-QMMMGPOBSA-N 0 1 185.654 2.455 10 10 AECEMN Cc1ccc([O-])c(C2([NH3+])CC2)c1Cl 214919092 573576532 /nfs/dbraw/zinc/57/65/32/573576532.db2.gz MMOCQEANGURODJ-UHFFFAOYSA-N 0 1 197.665 2.302 10 10 AECEMN Cc1ccc(C(C)(C)[NH3+])c([O-])c1F 238445107 573577836 /nfs/dbraw/zinc/57/78/36/573577836.db2.gz ICKFHWHNSAQOGO-UHFFFAOYSA-N 0 1 183.226 2.034 10 10 AECEMN Cc1c(Cl)ccc([O-])c1C1([NH3+])CC1 214918685 573580281 /nfs/dbraw/zinc/58/02/81/573580281.db2.gz UYSRYJALIJHZED-UHFFFAOYSA-N 0 1 197.665 2.302 10 10 AECEMN OCc1sc2ccccc2c1O 96379149 573618020 /nfs/dbraw/zinc/61/80/20/573618020.db2.gz HNWCIPRISAJVOR-UHFFFAOYSA-N 0 1 180.228 2.099 10 10 AECEMN Cc1cccc2c1C(=O)C(C)C2=O 238472150 573661160 /nfs/dbraw/zinc/66/11/60/573661160.db2.gz FCAVXLJNRAGTHC-ZETCQYMHSA-N 0 1 174.199 2.010 10 10 AECEMN Cc1cc([O-])c([C@H]2CC[NH2+]2)cc1Cl 238490623 573709340 /nfs/dbraw/zinc/70/93/40/573709340.db2.gz CQDPTZLZCBPSOO-SECBINFHSA-N 0 1 197.665 2.388 10 10 AECEMN Cc1ccc([O-])c(C2([NH3+])CCC2)c1F 258108782 573726857 /nfs/dbraw/zinc/72/68/57/573726857.db2.gz PMXKULIIFQUSHB-UHFFFAOYSA-N 0 1 195.237 2.178 10 10 AECEMN Cc1ccc(F)c(C(C)(C)[NH3+])c1[O-] 238489249 573733403 /nfs/dbraw/zinc/73/34/03/573733403.db2.gz PJRFZVUBMFKREU-UHFFFAOYSA-N 0 1 183.226 2.034 10 10 AECEMN C[NH2+]Cc1cc2ccccc2cc1[O-] 108299458 573744115 /nfs/dbraw/zinc/74/41/15/573744115.db2.gz OGFZYQQXAMIYQQ-UHFFFAOYSA-N 0 1 187.242 2.265 10 10 AECEMN Nc1ccc2sc(C=O)c(O)c2c1 108302869 573745126 /nfs/dbraw/zinc/74/51/26/573745126.db2.gz RKGMFBWTNBHXQH-UHFFFAOYSA-N 0 1 193.227 2.002 10 10 AECEMN Cc1cc([C@@H]2CC[NH2+]2)c([O-])cc1Cl 238509614 573766892 /nfs/dbraw/zinc/76/68/92/573766892.db2.gz HXYYZWBCDGTOBV-VIFPVBQESA-N 0 1 197.665 2.388 10 10 AECEMN Cc1c(Cl)ccc(C2([NH3+])CC2)c1[O-] 238507980 573764920 /nfs/dbraw/zinc/76/49/20/573764920.db2.gz RGISVJRCUBCBBB-UHFFFAOYSA-N 0 1 197.665 2.302 10 10 AECEMN Cc1c(F)ccc(C2([NH3+])CCC2)c1[O-] 238508050 573765337 /nfs/dbraw/zinc/76/53/37/573765337.db2.gz LIENOLZIXLTTOM-UHFFFAOYSA-N 0 1 195.237 2.178 10 10 AECEMN Cc1c(F)cc2c(c1[O-])[C@H]([NH3+])CCC2 238502890 573785519 /nfs/dbraw/zinc/78/55/19/573785519.db2.gz HZBYLFPBOQFKFA-SECBINFHSA-N 0 1 195.237 2.176 10 10 AECEMN Cc1c(F)cc2c(c1[O-])[C@@H]([NH3+])CCC2 238502941 573785050 /nfs/dbraw/zinc/78/50/50/573785050.db2.gz HZBYLFPBOQFKFA-VIFPVBQESA-N 0 1 195.237 2.176 10 10 AECEMN CCc1cc(F)c([O-])c(C(C)(C)[NH3+])c1 258128653 573797276 /nfs/dbraw/zinc/79/72/76/573797276.db2.gz RGHKXENAKXHWDK-UHFFFAOYSA-N 0 1 197.253 2.288 10 10 AECEMN CC(C)([NH3+])c1cc2[nH]ccc2cc1[O-] 238156702 573843237 /nfs/dbraw/zinc/84/32/37/573843237.db2.gz FLBGNEDVXXBTQA-UHFFFAOYSA-N 0 1 190.246 2.067 10 10 AECEMN Cc1ccc2c(c1)C(=O)C(C)C2=O 198612385 573845232 /nfs/dbraw/zinc/84/52/32/573845232.db2.gz ADHGPWZWZIIXET-SSDOTTSWSA-N 0 1 174.199 2.010 10 10 AECEMN Cc1ccc2c(c1)C(=O)C(C)C2=O 198612402 573845562 /nfs/dbraw/zinc/84/55/62/573845562.db2.gz ADHGPWZWZIIXET-ZETCQYMHSA-N 0 1 174.199 2.010 10 10 AECEMN CCCSCc1cnc[nH]1 238236691 573999704 /nfs/dbraw/zinc/99/97/04/573999704.db2.gz QGRXVZMQPDMIAD-UHFFFAOYSA-N 0 1 156.254 2.053 10 10 AECEMN Cc1cc([C@@H]([NH3+])C2CC2)c([O-])cc1F 757132563 582459110 /nfs/dbraw/zinc/45/91/10/582459110.db2.gz HFYHJGAUJNFOIL-NSHDSACASA-N 0 1 195.237 2.250 10 10 AECEMN Cc1cc([C@H]([NH3+])C2CC2)c([O-])cc1F 757132535 582459297 /nfs/dbraw/zinc/45/92/97/582459297.db2.gz HFYHJGAUJNFOIL-LLVKDONJSA-N 0 1 195.237 2.250 10 10 AECEMN CC[NH2+]Cc1c([O-])cc(C)cc1Cl 840876138 583111519 /nfs/dbraw/zinc/11/15/19/583111519.db2.gz LMGCWOHFMIEGOO-UHFFFAOYSA-N 0 1 199.681 2.464 10 10 AECEMN CC[N@H+](C)Cc1c([O-])cccc1Cl 132544899 583468017 /nfs/dbraw/zinc/46/80/17/583468017.db2.gz NOSIDQLAOOQVGB-UHFFFAOYSA-N 0 1 199.681 2.497 10 10 AECEMN CC[N@@H+](C)Cc1c([O-])cccc1Cl 132544899 583468018 /nfs/dbraw/zinc/46/80/18/583468018.db2.gz NOSIDQLAOOQVGB-UHFFFAOYSA-N 0 1 199.681 2.497 10 10 AECEMN CC[N@H+](C)Cc1cc(Cl)ccc1[O-] 132540260 583468338 /nfs/dbraw/zinc/46/83/38/583468338.db2.gz UVGAGBDZTIBRIL-UHFFFAOYSA-N 0 1 199.681 2.497 10 10 AECEMN CC[N@@H+](C)Cc1cc(Cl)ccc1[O-] 132540260 583468341 /nfs/dbraw/zinc/46/83/41/583468341.db2.gz UVGAGBDZTIBRIL-UHFFFAOYSA-N 0 1 199.681 2.497 10 10 AECEMN CC[N@@H+](C)Cc1cccc(Cl)c1[O-] 157753630 697658454 /nfs/dbraw/zinc/65/84/54/697658454.db2.gz ZIPSIESXHKGSBH-UHFFFAOYSA-N 0 1 199.681 2.497 10 10 AECEMN Cc1ccc(F)c([C@@H]2CCC[NH2+]2)c1[O-] 72201689 343561619 /nfs/dbraw/zinc/56/16/19/343561619.db2.gz PSGYMJALHXLYBL-VIFPVBQESA-N 0 1 195.237 2.264 10 10 AECEMN CC(C)(C)c1cc(F)c([O-])c(C[NH3+])c1 29216677 166384798 /nfs/dbraw/zinc/38/47/98/166384798.db2.gz OKUCVWNVZIXZER-UHFFFAOYSA-N 0 1 197.253 2.288 10 10 AECEMN C[NH2+][C@@H](C)c1cc(Cl)ccc1[O-] 50273174 168034396 /nfs/dbraw/zinc/03/43/96/168034396.db2.gz UKWAXTOFPBTEHC-LURJTMIESA-N 0 1 185.654 2.326 10 10 AECEMN C[NH2+][C@H](C)c1cc(Cl)ccc1[O-] 50273175 168052128 /nfs/dbraw/zinc/05/21/28/168052128.db2.gz UKWAXTOFPBTEHC-ZCFIWIBFSA-N 0 1 185.654 2.326 10 10 AECEMN Cc1oc2cc(C[NH3+])c([O-])cc2c1C 82889366 169009555 /nfs/dbraw/zinc/00/95/55/169009555.db2.gz UQIFPLHAYOXMQV-UHFFFAOYSA-N 0 1 191.230 2.214 10 10 AECEMN Cc1oc2cc([O-])c(C[NH3+])cc2c1C 82889372 169010138 /nfs/dbraw/zinc/01/01/38/169010138.db2.gz MWDQORZZVUMDAR-UHFFFAOYSA-N 0 1 191.230 2.214 10 10 AECEMN [NH3+]Cc1c([O-])ccc2sccc12 82871543 169219064 /nfs/dbraw/zinc/21/90/64/169219064.db2.gz IKADKJRXLXHEOP-UHFFFAOYSA-N 0 1 179.244 2.066 10 10 AECEMN [O-]c1ccc(Cl)cc1[C@H]1CCC[NH2+]1 72201745 171109549 /nfs/dbraw/zinc/10/95/49/171109549.db2.gz POSUHEMZTUKJLN-SECBINFHSA-N 0 1 197.665 2.470 10 10 AECEMN [O-]c1ccc(Cl)cc1[C@@H]1CCC[NH2+]1 72201744 171109633 /nfs/dbraw/zinc/10/96/33/171109633.db2.gz POSUHEMZTUKJLN-VIFPVBQESA-N 0 1 197.665 2.470 10 10 AECEMN [NH3+]C1(c2ccc(Cl)cc2[O-])CCC1 82910940 171177338 /nfs/dbraw/zinc/17/73/38/171177338.db2.gz XNKJTMVDAUDRGY-UHFFFAOYSA-N 0 1 197.665 2.384 10 10 AECEMN Cc1ccc(F)c([C@H]2CCC[NH2+]2)c1[O-] 72201690 343561467 /nfs/dbraw/zinc/56/14/67/343561467.db2.gz PSGYMJALHXLYBL-SECBINFHSA-N 0 1 195.237 2.264 10 10 AECEMN CC[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-] 74274344 343571545 /nfs/dbraw/zinc/57/15/45/343571545.db2.gz DQWYRCRCXXNZHC-VIFPVBQESA-N 0 1 190.246 2.283 10 10 AECEMN CC[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-] 74274345 343571581 /nfs/dbraw/zinc/57/15/81/343571581.db2.gz DQWYRCRCXXNZHC-SECBINFHSA-N 0 1 190.246 2.283 10 10 AECEMN C[NH+](C)Cc1c([O-])cccc1Cl 132503206 343899458 /nfs/dbraw/zinc/89/94/58/343899458.db2.gz XMLDORHBFMCSFI-UHFFFAOYSA-N 0 1 185.654 2.107 10 10 AECEMN CC[N@@H+](C)Cc1cc(C)ccc1O 148681118 344057809 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