smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N(CC(=O)[O-])[C@@H]2SC(=O)NC2=O)cc1 ZINC000000969690 362476524 /nfs/dbraw/zinc/47/65/24/362476524.db2.gz GXHNVKMHIPKMAK-LLVKDONJSA-N -1 2 280.305 1.195 50 0 CDAALM Cc1cc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)n(C)n1 ZINC000022221597 171378135 /nfs/dbraw/zinc/37/81/35/171378135.db2.gz QLAWTZRFADZKTM-UHFFFAOYSA-N -1 2 295.320 1.228 50 0 CDAALM O=C([O-])c1ccccc1N[C@H]1SC(=O)NC1=O ZINC000003866485 304270967 /nfs/dbraw/zinc/27/09/67/304270967.db2.gz VQTCTUOHTJTVCO-QMMMGPOBSA-N -1 2 252.251 1.106 50 0 CDAALM O=C([O-])c1sccc1S(=O)(=O)Nc1cccnc1 ZINC000090225602 358467849 /nfs/dbraw/zinc/46/78/49/358467849.db2.gz NIJJRHOHZTTZPY-UHFFFAOYSA-N -1 2 284.318 1.642 50 0 CDAALM Cc1cc(=O)oc2cc(O[P@@](=O)([O-])O)ccc12 ZINC000001895413 301068517 /nfs/dbraw/zinc/06/85/17/301068517.db2.gz BCHIXGBGRHLSBE-UHFFFAOYSA-N -1 2 256.150 1.573 50 0 biogenic,in-vitro CDAALM Cc1cc(=O)oc2cc(O[P@](=O)([O-])O)ccc12 ZINC000001895413 301068521 /nfs/dbraw/zinc/06/85/21/301068521.db2.gz BCHIXGBGRHLSBE-UHFFFAOYSA-N -1 2 256.150 1.573 50 0 biogenic,in-vitro CDAALM O=C([O-])[C@@H](Sc1nncc(=O)[nH]1)c1ccccc1 ZINC000008727441 170349911 /nfs/dbraw/zinc/34/99/11/170349911.db2.gz BYYBYYHXONLDGB-VIFPVBQESA-N -1 2 263.278 1.495 50 0 CDAALM O=C([O-])Cn1[nH]c(-c2ccc(Cl)cc2)cc1=O ZINC000067341021 377013556 /nfs/dbraw/zinc/01/35/56/377013556.db2.gz VJTJGCAEDUWHLD-UHFFFAOYSA-N -1 2 252.657 1.581 50 0 CDAALM O=C([O-])c1ccccc1[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000000174292 304271860 /nfs/dbraw/zinc/27/18/60/304271860.db2.gz BBGKHXCXWMNFPK-BDAKNGLRSA-N -1 2 253.279 1.173 50 0 CDAALM CCCCS(=O)(=O)Nc1ncc(C(=O)[O-])s1 ZINC000720019324 538233743 /nfs/dbraw/zinc/23/37/43/538233743.db2.gz PQFXHJQRYDWPSP-UHFFFAOYSA-N -1 2 264.328 1.383 50 0 CDAALM O=C([O-])c1cnc2c(O)c(Cl)c(F)cc2c1O ZINC000000406650 304218541 /nfs/dbraw/zinc/21/85/41/304218541.db2.gz NHULNYVUGWLSNQ-UHFFFAOYSA-N -1 2 257.604 1.724 50 0 CDAALM Cc1ccc(NS(=O)(=O)c2cnn(C)c2)c(C(=O)[O-])c1 ZINC000037463141 173225676 /nfs/dbraw/zinc/22/56/76/173225676.db2.gz SYXWTDVMKDPBHA-UHFFFAOYSA-N -1 2 295.320 1.228 50 0 CDAALM O=C([O-])Cn1c(=O)c2oc3ccccc3c2[nH]c1=S ZINC000100020696 304090594 /nfs/dbraw/zinc/09/05/94/304090594.db2.gz FMIUFDLOIKNFAH-UHFFFAOYSA-N -1 2 276.273 1.890 50 0 CDAALM O=C([O-])c1cc(F)ccc1NS(=O)(=O)c1cn[nH]c1 ZINC000037744830 370040216 /nfs/dbraw/zinc/04/02/16/370040216.db2.gz QLDYDIINFIFBNW-UHFFFAOYSA-N -1 2 285.256 1.048 50 0 CDAALM O=C(c1ccc2n[nH]nc2c1)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000075553461 567904180 /nfs/dbraw/zinc/90/41/80/567904180.db2.gz NRPXQLWZTGIWIM-NSHDSACASA-N -1 2 296.334 1.701 50 0 CDAALM Cc1noc(C)c1NS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000084025627 362256680 /nfs/dbraw/zinc/25/66/80/362256680.db2.gz XNHJZTHRCZSYJW-UHFFFAOYSA-N -1 2 296.304 1.790 50 0 CDAALM Cc1noc(C)c1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000013267351 356341555 /nfs/dbraw/zinc/34/15/55/356341555.db2.gz FDRCRDVNYGLMMP-UHFFFAOYSA-N -1 2 296.304 1.790 50 0 CDAALM [NH3+]C[C@H](c1ccccc1Cl)[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000242728104 545545166 /nfs/dbraw/zinc/54/51/66/545545166.db2.gz YTGVQIOLIBQSHG-BXKDBHETSA-N -1 2 268.744 1.746 50 0 CDAALM CC[C@@H](CCCc1c(O)[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000019862327 358003726 /nfs/dbraw/zinc/00/37/26/358003726.db2.gz SKQJJNVLRHAHTK-LURJTMIESA-N -1 2 256.258 1.027 50 0 CDAALM CCn1cc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cn1 ZINC000024577051 359307315 /nfs/dbraw/zinc/30/73/15/359307315.db2.gz XINPOLIXANSCOW-UHFFFAOYSA-N -1 2 295.320 1.402 50 0 CDAALM Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000000224286 355897493 /nfs/dbraw/zinc/89/74/93/355897493.db2.gz XKEMWOCMSVNKCZ-UHFFFAOYSA-N -1 2 296.304 1.790 50 0 CDAALM Cc1ccnc(Nc2nc(CC(=O)[O-])cs2)n1 ZINC000048981005 357202585 /nfs/dbraw/zinc/20/25/85/357202585.db2.gz YZWNOWBKRDWYLW-UHFFFAOYSA-N -1 2 250.283 1.612 50 0 CDAALM O=C(Oc1ccccc1[P@](=O)([O-])O)c1ccco1 ZINC000009184172 170365566 /nfs/dbraw/zinc/36/55/66/170365566.db2.gz LAEHATCWSZNMDI-UHFFFAOYSA-N -1 2 268.161 1.302 50 0 CDAALM O=C(Oc1ccccc1[P@@](=O)([O-])O)c1ccco1 ZINC000009184172 170365567 /nfs/dbraw/zinc/36/55/67/170365567.db2.gz LAEHATCWSZNMDI-UHFFFAOYSA-N -1 2 268.161 1.302 50 0 CDAALM O=C([O-])c1cc(S(=O)(=O)Nc2ccccn2)cs1 ZINC000016623233 377847175 /nfs/dbraw/zinc/84/71/75/377847175.db2.gz XHXAXHKJOFHWFU-UHFFFAOYSA-N -1 2 284.318 1.064 50 0 CDAALM CC1(C)CC(O[P@@](=O)([O-])O)CC(C)(C)N1O ZINC000100078620 390446262 /nfs/dbraw/zinc/44/62/62/390446262.db2.gz GPECWDAWQNNPNX-UHFFFAOYSA-N -1 2 252.227 1.463 50 0 CDAALM CC1(C)CC(O[P@](=O)([O-])O)CC(C)(C)N1O ZINC000100078620 390446263 /nfs/dbraw/zinc/44/62/63/390446263.db2.gz GPECWDAWQNNPNX-UHFFFAOYSA-N -1 2 252.227 1.463 50 0 CDAALM c1nc2c([nH]1)C[N@H+](Cc1ccc(-c3nn[nH]n3)cc1)CC2 ZINC000097295174 358765273 /nfs/dbraw/zinc/76/52/73/358765273.db2.gz UIBMGUSWCUOYFW-UHFFFAOYSA-N -1 2 281.323 1.148 50 0 CDAALM O=c1nc2nc(Nc3ccc(Cl)cc3)[n-]nc-2c(=O)[nH]1 ZINC000006909160 170254385 /nfs/dbraw/zinc/25/43/85/170254385.db2.gz STKUFCKOGXZOMW-UHFFFAOYSA-N -1 2 290.670 1.211 50 0 CDAALM CC(C)(C)OC(=O)N[C@@H](CC1CCC(O)CC1)C(=O)[O-] ZINC000044123491 175143750 /nfs/dbraw/zinc/14/37/50/175143750.db2.gz BZGYKIALONGFLA-ILDUYXDCSA-N -1 2 287.356 1.906 50 0 CDAALM O=C([O-])c1ccccc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000004370953 304271864 /nfs/dbraw/zinc/27/18/64/304271864.db2.gz BBGKHXCXWMNFPK-IUCAKERBSA-N -1 2 253.279 1.173 50 0 CDAALM CN(C)c1[nH+]cccc1CNC(=O)c1ccccc1O ZINC000032686802 356334940 /nfs/dbraw/zinc/33/49/40/356334940.db2.gz YLEOEKDIYMJVEF-UHFFFAOYSA-N -1 2 271.320 1.783 50 0 CDAALM O=C([O-])c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000055174673 304251062 /nfs/dbraw/zinc/25/10/62/304251062.db2.gz BZUHOQLPEZFHFV-IUCAKERBSA-N -1 2 253.279 1.173 50 0 CDAALM Cc1cc(C)nc(Nc2nc(CC(=O)[O-])cs2)n1 ZINC000048981008 175457126 /nfs/dbraw/zinc/45/71/26/175457126.db2.gz SJIIQOZLPDUZPZ-UHFFFAOYSA-N -1 2 264.310 1.921 50 0 CDAALM O=C([O-])Cc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000008733385 170352002 /nfs/dbraw/zinc/35/20/02/170352002.db2.gz XWVVEFTUTRSTAQ-UHFFFAOYSA-N -1 2 298.345 1.571 50 0 CDAALM COC(=O)C1=C([O-])c2sc(Cl)cc2S(=O)(=O)N1 ZINC000100029882 290926610 /nfs/dbraw/zinc/92/66/10/290926610.db2.gz FWMLCQNJKRWJQC-UHFFFAOYSA-N -1 2 295.725 1.093 50 0 CDAALM CO[N-]C(=O)C1=NN(c2ccccc2F)CC1=O ZINC000089420670 362312344 /nfs/dbraw/zinc/31/23/44/362312344.db2.gz AYWHIAHJVFJKMN-UHFFFAOYSA-N -1 2 251.217 1.008 50 0 CDAALM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(C)c1 ZINC000032630798 356323893 /nfs/dbraw/zinc/32/38/93/356323893.db2.gz LHMHJLMIHQGDNT-UHFFFAOYSA-N -1 2 295.320 1.228 50 0 CDAALM O=C(Oc1ccccc1[P@](=O)([O-])O)c1ccccc1 ZINC000009340550 170373065 /nfs/dbraw/zinc/37/30/65/170373065.db2.gz QMYBDHGSDHMAQO-UHFFFAOYSA-N -1 2 278.200 1.709 50 0 CDAALM O=C(Oc1ccccc1[P@@](=O)([O-])O)c1ccccc1 ZINC000009340550 170373067 /nfs/dbraw/zinc/37/30/67/170373067.db2.gz QMYBDHGSDHMAQO-UHFFFAOYSA-N -1 2 278.200 1.709 50 0 CDAALM CCC[C@@H]1CN(c2cc(C(=O)[O-])[nH+]cn2)C[C@H]1C(=O)[O-] ZINC000092062294 180315441 /nfs/dbraw/zinc/31/54/41/180315441.db2.gz UGHQASCOXRVHEV-RKDXNWHRSA-N -1 2 279.296 1.112 50 0 CDAALM O=C([O-])c1ccccc1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000004370947 304271669 /nfs/dbraw/zinc/27/16/69/304271669.db2.gz BBGKHXCXWMNFPK-DTWKUNHWSA-N -1 2 253.279 1.173 50 0 CDAALM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2ncccn2)c1 ZINC000021501309 171305404 /nfs/dbraw/zinc/30/54/04/171305404.db2.gz NPBYYDLOPIGJEK-UHFFFAOYSA-N -1 2 297.267 1.115 50 0 CDAALM O=C([O-])C1(C(=O)O)CC(OCc2ccccc2)C1 ZINC000032297710 356777212 /nfs/dbraw/zinc/77/72/12/356777212.db2.gz LYRCCQROQBVCRV-UHFFFAOYSA-N -1 2 250.250 1.521 50 0 CDAALM CC(C)(C)OC(=O)N1CC[C@H](C(C(=O)[O-])C(=O)O)C1 ZINC000113626751 390552259 /nfs/dbraw/zinc/55/22/59/390552259.db2.gz YVURRNSWNKXGGT-ZETCQYMHSA-N -1 2 273.285 1.029 50 0 CDAALM O=C([O-])COc1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000034472979 356815654 /nfs/dbraw/zinc/81/56/54/356815654.db2.gz SXAASESEPRXRTR-SECBINFHSA-N -1 2 281.289 1.044 50 0 CDAALM O=C([O-])c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000055174672 304250820 /nfs/dbraw/zinc/25/08/20/304250820.db2.gz BZUHOQLPEZFHFV-DTWKUNHWSA-N -1 2 253.279 1.173 50 0 CDAALM O=C([O-])[C@H](Sc1nncc(=O)[nH]1)c1ccccc1 ZINC000012954589 356333096 /nfs/dbraw/zinc/33/30/96/356333096.db2.gz BYYBYYHXONLDGB-SECBINFHSA-N -1 2 263.278 1.495 50 0 CDAALM CC(C)CCc1cc(C(=O)[O-])[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000079124023 358061152 /nfs/dbraw/zinc/06/11/52/358061152.db2.gz ZJHRENRTZGLMDJ-UHFFFAOYSA-N -1 2 277.280 1.311 50 0 biogenic CDAALM CCCCNC(=O)[C@H](C)[NH+]1CCC(c2n[nH]c(=O)o2)CC1 ZINC000450916620 390576637 /nfs/dbraw/zinc/57/66/37/390576637.db2.gz VZTLHPOQUQKASF-JTQLQIEISA-N -1 2 296.371 1.259 50 0 CDAALM O=C([O-])C(CCCOCc1ccccc1)C(=O)O ZINC000071771010 356920030 /nfs/dbraw/zinc/92/00/30/356920030.db2.gz QXYSJXAWSKJNAK-UHFFFAOYSA-N -1 2 252.266 1.769 50 0 CDAALM CCCCNC(=O)[C@@H](C)[NH+]1CCC(c2n[nH]c(=O)o2)CC1 ZINC000450916621 390577147 /nfs/dbraw/zinc/57/71/47/390577147.db2.gz VZTLHPOQUQKASF-SNVBAGLBSA-N -1 2 296.371 1.259 50 0 CDAALM CC(C)c1nc(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc(=O)[nH]1 ZINC000013146596 374656247 /nfs/dbraw/zinc/65/62/47/374656247.db2.gz WXXVPPOBKXRDER-PHIMTYICSA-N -1 2 265.357 1.503 50 0 CDAALM O=C([O-])c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000055174681 374269289 /nfs/dbraw/zinc/26/92/89/374269289.db2.gz BZUHOQLPEZFHFV-BDAKNGLRSA-N -1 2 253.279 1.173 50 0 CDAALM O=C([O-])c1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000020332627 304282343 /nfs/dbraw/zinc/28/23/43/304282343.db2.gz FMZKHTLBYJROKT-UHFFFAOYSA-N -1 2 284.318 1.642 50 0 CDAALM O=C([O-])Cc1cc(=O)oc2cc(O)c(Cl)cc12 ZINC000001628625 304088315 /nfs/dbraw/zinc/08/83/15/304088315.db2.gz WJZFYWJXEWRWAG-UHFFFAOYSA-N -1 2 254.625 1.779 50 0 CDAALM CCCC[C@H](CCCc1c(O)[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000005591142 282948059 /nfs/dbraw/zinc/94/80/59/282948059.db2.gz PDOCFQKZAQUNGN-MRVPVSSYSA-N -1 2 284.312 1.807 50 0 CDAALM O=C(C[C@@H]1SC(=O)NC1=O)Nc1ccc(C(=O)[O-])cc1 ZINC000006926302 170255886 /nfs/dbraw/zinc/25/58/86/170255886.db2.gz YKMDEODOBUIMAW-QMMMGPOBSA-N -1 2 294.288 1.905 50 0 CDAALM O=C([O-])c1ccc(NS(=O)(=O)c2cccs2)cc1O ZINC000000615647 355919886 /nfs/dbraw/zinc/91/98/86/355919886.db2.gz IGOIDJWJGGCYCL-UHFFFAOYSA-N -1 2 299.329 1.953 50 0 CDAALM c1cn(Cc2cccc(-c3nn[nH]n3)c2)c([C@H]2CCOC2)[nH+]1 ZINC000077488936 483507091 /nfs/dbraw/zinc/50/70/91/483507091.db2.gz MVKVOSLZJYWMAM-ZDUSSCGKSA-N -1 2 296.334 1.615 50 0 CDAALM CC(C)c1c(O)nc(SCCC(=O)[O-])[nH]c1=O ZINC000008579335 280565646 /nfs/dbraw/zinc/56/56/46/280565646.db2.gz SMKGDVZLKAQNHT-UHFFFAOYSA-N -1 2 258.299 1.166 50 0 CDAALM Cc1noc(C)c1S(=O)(=O)Nc1cccc(C(=O)[O-])c1 ZINC000020181898 171045445 /nfs/dbraw/zinc/04/54/45/171045445.db2.gz ZIEUMAICUKLWIF-UHFFFAOYSA-N -1 2 296.304 1.790 50 0 CDAALM O=C([O-])c1cc(-c2ccccc2)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000053944211 304219279 /nfs/dbraw/zinc/21/92/79/304219279.db2.gz AUNFNVJOJNRUMR-UHFFFAOYSA-N -1 2 283.243 1.389 50 0 CDAALM Cc1cc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)no1 ZINC000003888417 356011805 /nfs/dbraw/zinc/01/18/05/356011805.db2.gz XETUPPRSTFARBA-UHFFFAOYSA-N -1 2 282.277 1.482 50 0 CDAALM O=C([O-])c1nn(-c2cccc(Cl)c2)c(O)cc1=O ZINC000000170183 355893266 /nfs/dbraw/zinc/89/32/66/355893266.db2.gz NBKODCRTQQFYJJ-UHFFFAOYSA-N -1 2 266.640 1.290 50 0 CDAALM O=C([O-])Cn1[nH]c(-c2cccc(Cl)c2)cc1=O ZINC000067341023 377013369 /nfs/dbraw/zinc/01/33/69/377013369.db2.gz PRIWHFYEHOMMCZ-UHFFFAOYSA-N -1 2 252.657 1.581 50 0 CDAALM Cc1nn2c(nc(C[N@@H+]3CCC4(CCCC4)C3)cc2=O)[nH]1 ZINC000670452354 483018838 /nfs/dbraw/zinc/01/88/38/483018838.db2.gz BYXKIWOASIIYMI-UHFFFAOYSA-N -1 2 287.367 1.904 50 0 CDAALM O=C([O-])c1ccccc1-c1nc2ccccc2c(=O)n1O ZINC000004059957 304266664 /nfs/dbraw/zinc/26/66/64/304266664.db2.gz ATNRFBVDUQBSKN-UHFFFAOYSA-N -1 2 282.255 1.999 50 0 CDAALM CCC(=O)Nc1nc(O)c(CCCCC(=O)[O-])c(=O)[nH]1 ZINC000005501003 356055825 /nfs/dbraw/zinc/05/58/25/356055825.db2.gz QOCPRRJHUYXDIW-UHFFFAOYSA-N -1 2 283.284 1.034 50 0 CDAALM O=C([O-])CCn1c(=O)c2ccc(Cl)cc2[nH]c1=S ZINC000020268230 304065167 /nfs/dbraw/zinc/06/51/67/304065167.db2.gz FPMPJYBDYCYZIB-UHFFFAOYSA-N -1 2 284.724 1.813 50 0 CDAALM CC(=O)Nc1c(O)nc([S-])n(-c2ccccc2)c1=O ZINC000101347616 278184671 /nfs/dbraw/zinc/18/46/71/278184671.db2.gz LMFZQKFYOGANEV-UHFFFAOYSA-N -1 2 277.305 1.185 50 0 CDAALM CCOC(=O)NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000035362430 356020075 /nfs/dbraw/zinc/02/00/75/356020075.db2.gz YBCARYFPCZZKGC-UHFFFAOYSA-N -1 2 291.351 1.081 50 0 CDAALM O=C([O-])COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000034472980 356816071 /nfs/dbraw/zinc/81/60/71/356816071.db2.gz SXAASESEPRXRTR-VIFPVBQESA-N -1 2 281.289 1.044 50 0 CDAALM O=C([N-]CCCNC(=O)C(F)(F)Cl)C(F)(F)Cl ZINC000005479805 170103410 /nfs/dbraw/zinc/10/34/10/170103410.db2.gz GXICZRVWHOCZOO-UHFFFAOYSA-N -1 2 299.051 1.272 50 0 CDAALM Cc1cc(NC(=O)[C@@H](C)[N@H+](C)Cc2cnn(C)c2)on1 ZINC000022911379 356624141 /nfs/dbraw/zinc/62/41/41/356624141.db2.gz SWPHOEJDBXBPTQ-SNVBAGLBSA-N -1 2 277.328 1.176 50 0 CDAALM O=C([N-]CCCCNC(=O)C(F)(F)F)C(F)(F)F ZINC000002831430 355983245 /nfs/dbraw/zinc/98/32/45/355983245.db2.gz UDCFIGLAHCJHBP-UHFFFAOYSA-N -1 2 280.168 1.124 50 0 CDAALM CS(=O)(=O)Nc1nc2ccc(C(=O)[O-])cc2s1 ZINC000008992978 295541422 /nfs/dbraw/zinc/54/14/22/295541422.db2.gz FOQBAMSBDSERLW-UHFFFAOYSA-N -1 2 272.307 1.366 50 0 CDAALM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccn(C)n1 ZINC000012557282 369444345 /nfs/dbraw/zinc/44/43/45/369444345.db2.gz LXJZLXXUOFOJQF-UHFFFAOYSA-N -1 2 295.320 1.228 50 0 CDAALM Cc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1C(=O)[O-] ZINC000014704221 357289748 /nfs/dbraw/zinc/28/97/48/357289748.db2.gz NNMLQEWKBXKNSA-UHFFFAOYSA-N -1 2 295.320 1.228 50 0 CDAALM O=C([O-])c1ccccc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000000174293 304271686 /nfs/dbraw/zinc/27/16/86/304271686.db2.gz BBGKHXCXWMNFPK-RKDXNWHRSA-N -1 2 253.279 1.173 50 0 CDAALM O=C([O-])c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 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