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-])C1=C(C(=O)[O-])[C@@H]2CCC[C@H]3[C@H]4CCCC[C@H]4N(N1)[C@H]32 ZINC000004972544 304035234 /nfs/dbraw/zinc/03/52/34/304035234.db2.gz CLKXBYLUFNZMKH-ZZPVQSCKSA-N -2 0 306.362 1.587 40 0 DDABRL O=C([O-])c1cc(C(=O)c2ccc(O)c(C(=O)[O-])c2)ccc1O ZINC000001701223 406676033 /nfs/dbraw/zinc/67/60/33/406676033.db2.gz VXAKENRENSXOFN-UHFFFAOYSA-N -2 0 302.238 1.725 40 0 DDABRL CC(=O)N(C(C)=O)c1cc(/C=C/C(=O)[O-])ccc1/C=C/C(=O)[O-] ZINC000003845226 181048561 /nfs/dbraw/zinc/04/85/61/181048561.db2.gz QRBYVDKCUIHOBH-IJYBVRAASA-N -2 0 317.297 1.782 40 0 DDABRL O=C([O-])c1ccc2c(=O)n(Cc3cccnc3)c(=S)[n-]c2c1 ZINC000015424412 182002023 /nfs/dbraw/zinc/00/20/23/182002023.db2.gz CEHHYWJNGJEXHL-UHFFFAOYSA-N -2 0 313.338 1.827 40 0 DDABRL O=C([O-])c1ccc(C2=Nc3ccccc3S(=O)(=O)[N-]2)cc1 ZINC000072221318 304239934 /nfs/dbraw/zinc/23/99/34/304239934.db2.gz RNHUENANARFYJZ-UHFFFAOYSA-N -2 0 302.311 1.755 40 0 DDABRL Cc1ccc(NC(=O)/C=C/C(=O)[O-])c(NC(=O)/C=C\C(=O)[O-])c1 ZINC000031716730 406941738 /nfs/dbraw/zinc/94/17/38/406941738.db2.gz WKNZCGAJBXKEIH-GUBXDBFYSA-N -2 0 318.285 1.154 40 0 DDABRL CC(C)C[C@H](N[C@@H](c1ccccc1)[P@@](=O)([O-])O)C(=O)[O-] ZINC000001590384 279195021 /nfs/dbraw/zinc/19/50/21/279195021.db2.gz CZFVOVQMWGYAFW-NWDGAFQWSA-N -2 0 301.279 1.952 40 0 DDABRL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)N[C@@H](CC(=O)[O-])c1cccc(F)c1 ZINC000072401454 191151100 /nfs/dbraw/zinc/15/11/00/191151100.db2.gz YVTSUSGPMYUCMK-CYZMBNFOSA-N -2 0 323.320 1.815 40 0 DDABRL CCCC[C@H](CC)C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000005421127 181241184 /nfs/dbraw/zinc/24/11/84/181241184.db2.gz VCBDDOWPXBJZFB-JTQLQIEISA-N -3 0 317.259 1.775 40 0 DDABRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000006864259 304171538 /nfs/dbraw/zinc/17/15/38/304171538.db2.gz YEAUBYBBPXZHRN-IHRRRGAJSA-N -2 0 319.357 1.690 40 0 DDABRL O=C([O-])C[C@@H](SCC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000016428277 304074318 /nfs/dbraw/zinc/07/43/18/304074318.db2.gz UDCPKYVWSXUVQL-SECBINFHSA-N -2 0 317.750 1.940 40 0 DDABRL O=C([O-])C[C@H](NC(=O)Nc1cccc2ccccc21)C(=O)[O-] ZINC000006345316 181333153 /nfs/dbraw/zinc/33/31/53/181333153.db2.gz BKEZUXWHLDKFAS-LBPRGKRZSA-N -2 0 302.286 1.889 40 0 DDABRL O=C([O-])C[C@H](SCC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000016428280 406882145 /nfs/dbraw/zinc/88/21/45/406882145.db2.gz UDCPKYVWSXUVQL-VIFPVBQESA-N -2 0 317.750 1.940 40 0 DDABRL CC1(C)[C@H](C(=O)N[C@H](CC(=O)[O-])c2ccc(F)cc2)[C@@H]1C(=O)[O-] ZINC000106809890 281465631 /nfs/dbraw/zinc/46/56/31/281465631.db2.gz VNFXCDFLBWDROW-KGYLQXTDSA-N -2 0 323.320 1.815 40 0 DDABRL O=C([O-])CCNC(=O)c1cc2cc(Cl)c([O-])cc2oc1=O ZINC000026522548 406905706 /nfs/dbraw/zinc/90/57/06/406905706.db2.gz FIVSHWIMNFNJED-UHFFFAOYSA-N -2 0 311.677 1.357 40 0 DDABRL CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-] ZINC000002391109 180922146 /nfs/dbraw/zinc/92/21/46/180922146.db2.gz REOCNKZXONOGGX-OLZOCXBDSA-N -2 0 307.346 1.545 40 0 DDABRL COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2O)cc1 ZINC000170549362 407443282 /nfs/dbraw/zinc/44/32/82/407443282.db2.gz UQUIGNHLNPQBOF-UHFFFAOYSA-N -2 0 323.326 1.900 40 0 DDABRL Cc1ccc(NC(=O)/C=C\C(=O)[O-])c(NC(=O)/C=C\C(=O)[O-])c1 ZINC000031716728 301631771 /nfs/dbraw/zinc/63/17/71/301631771.db2.gz WKNZCGAJBXKEIH-PEPZGXQESA-N -2 0 318.285 1.154 40 0 DDABRL O=C([O-])c1cc(OCC(=O)NCc2ccco2)cc(C(=O)[O-])c1 ZINC000217725839 407507184 /nfs/dbraw/zinc/50/71/84/407507184.db2.gz OYBWHUPKWAVSKX-UHFFFAOYSA-N -2 0 319.269 1.371 40 0 DDABRL COc1cc(/C=C\C=C(C(=O)[O-])C(=O)[O-])cc(OC)c1OC ZINC000017156650 406883982 /nfs/dbraw/zinc/88/39/82/406883982.db2.gz WTAIAEUADLODSE-PLNGDYQASA-N -2 0 308.286 1.821 40 0 DDABRL Cc1cc(S(=O)(=O)[N-]c2cnn(C)c2C(=O)[O-])c(C)s1 ZINC000537639903 303377708 /nfs/dbraw/zinc/37/77/08/303377708.db2.gz NXUQBTLWXPMVOE-UHFFFAOYSA-N -2 0 315.376 1.597 40 0 DDABRL O=C([O-])c1cnn2c1nc(-c1ccccc1F)cc2C(=O)[O-] ZINC000036615753 406980109 /nfs/dbraw/zinc/98/01/09/406980109.db2.gz HSSBHLNVLIJSHM-UHFFFAOYSA-N -2 0 301.233 1.932 40 0 DDABRL O=C([O-])c1ccc2c(c1)[n-]c(=S)n(C[C@H]1CCCO1)c2=O ZINC000000211086 304253720 /nfs/dbraw/zinc/25/37/20/304253720.db2.gz YDMDOYQKAGFQND-SECBINFHSA-N -2 0 306.343 1.936 40 0 DDABRL O=C([O-])c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])c1 ZINC000101055341 304262979 /nfs/dbraw/zinc/26/29/79/304262979.db2.gz ISABKYQVAFBZOM-ZFWZSOMGSA-N -2 0 301.298 1.846 40 0 DDABRL O=S(=O)([O-])Nc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000001692002 406675048 /nfs/dbraw/zinc/67/50/48/406675048.db2.gz LZSKWTVRRFATDI-UHFFFAOYSA-N -2 0 303.317 1.301 40 0 DDABRL CCOC(=O)C1=C([O-])c2ccccc2C([O-])=C(C(=O)OCC)C1 ZINC000016887356 182062186 /nfs/dbraw/zinc/06/21/86/182062186.db2.gz DQQXHVALWWDZRX-BETUJISGSA-N -2 0 318.325 1.814 40 0 DDABRL C[C@H](SC1=NC(=O)C(Cc2ccccc2)C([O-])=N1)C(=O)[O-] ZINC000016844480 182061517 /nfs/dbraw/zinc/06/15/17/182061517.db2.gz ZAVWERBUOPYECF-QMMMGPOBSA-N -2 0 306.343 1.632 40 0 DDABRL COc1cc(CCCC(C(=O)[O-])C(=O)[O-])cc(OC)c1OC ZINC000001594178 406672605 /nfs/dbraw/zinc/67/26/05/406672605.db2.gz GEPGZJKFDKYVHK-UHFFFAOYSA-N -2 0 312.318 1.821 40 0 DDABRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000247444421 408472798 /nfs/dbraw/zinc/47/27/98/408472798.db2.gz YEAUBYBBPXZHRN-MJBXVCDLSA-N -2 0 319.357 1.690 40 0 DDABRL O=C([O-])C[C@@H](NC(=O)Nc1cccc2ccccc21)C(=O)[O-] ZINC000006345317 181333160 /nfs/dbraw/zinc/33/31/60/181333160.db2.gz BKEZUXWHLDKFAS-GFCCVEGCSA-N -2 0 302.286 1.889 40 0 DDABRL COc1cc(O)c(C(=O)[O-])c(-c2c(C)cc(C(=O)[O-])oc2=O)c1 ZINC000013312152 181842302 /nfs/dbraw/zinc/84/23/02/181842302.db2.gz DTWGKAWUEOJXKI-UHFFFAOYSA-N -2 0 320.253 1.726 40 0 biogenic,in-vitro DDABRL CC(C)C[C@H](N[C@H](c1ccccc1)[P@@](=O)([O-])O)C(=O)[O-] ZINC000001590386 406673082 /nfs/dbraw/zinc/67/30/82/406673082.db2.gz CZFVOVQMWGYAFW-RYUDHWBXSA-N -3 0 301.279 1.952 40 0 DDABRL CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-] ZINC000027727773 406912389 /nfs/dbraw/zinc/91/23/89/406912389.db2.gz REOCNKZXONOGGX-QWHCGFSZSA-N -2 0 307.346 1.545 40 0 DDABRL O=C([O-])[C@@H]1[C@@H]2c3ccccc3[C@@]1(C(=O)[O-])[C@H](O)c1ccccc12 ZINC000001621911 304159722 /nfs/dbraw/zinc/15/97/22/304159722.db2.gz FITUJGMJDXXJQY-AFIMGQEJSA-N -2 0 310.305 1.902 40 0 DDABRL O=C([O-])Cc1cnc(-c2ccc(Br)cc2)[nH]c1=O ZINC000217265511 484145427 /nfs/dbraw/zinc/14/54/27/484145427.db2.gz YTQJTJSQIQLUAH-UHFFFAOYSA-N -2 0 309.119 1.827 40 0 DDABRL CCOC(=O)C1=C([O-])c2ccccc2C([O-])=C(C(=O)OCC)C1 ZINC000001632524 180881562 /nfs/dbraw/zinc/88/15/62/180881562.db2.gz DQQXHVALWWDZRX-CHWSQXEVSA-N -2 0 318.325 1.814 40 0 DDABRL CC(C)Nc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005421322 181241182 /nfs/dbraw/zinc/24/11/82/181241182.db2.gz PBVKDMHXFIZKJH-LBPRGKRZSA-N -2 0 308.334 1.555 40 0 DDABRL O=C([O-])Cc1nnc2sc(-c3ccc(CC(=O)[O-])cc3)nn12 ZINC000041126936 183169141 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Cc1nc2[n-]c(CC(=O)[O-])nn2c(=O)c1Oc1ccccc1 ZINC000020494784 352171146 /nfs/dbraw/zinc/17/11/46/352171146.db2.gz FCRFPGPGQQSBMG-UHFFFAOYSA-N -2 0 300.274 1.558 40 0 DDABRL CCCC[C@@H](CC)C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000002572931 406691453 /nfs/dbraw/zinc/69/14/53/406691453.db2.gz VCBDDOWPXBJZFB-SNVBAGLBSA-N -3 0 317.259 1.775 40 0 DDABRL CCOC(=O)C=C([O-])c1ccc(C([O-])=CC(=O)OCC)cc1 ZINC000001682070 406675834 /nfs/dbraw/zinc/67/58/34/406675834.db2.gz OQMWAQGCEOMWNZ-UHFFFAOYSA-N -2 0 306.314 1.958 40 0 DDABRL COc1ccc(/C=C\C(=O)O[C@H](CC(=O)[O-])C(=O)[O-])cc1OC ZINC000299888344 222864993 /nfs/dbraw/zinc/86/49/93/222864993.db2.gz FZQDBBBREHNBJN-TXNVCOODSA-N -2 0 324.285 1.188 40 0 DDABRL COc1ccc(SC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000002006281 180905207 /nfs/dbraw/zinc/90/52/07/180905207.db2.gz OBCGYIKABKFIQB-JTQLQIEISA-N -2 0 313.331 1.815 40 0 DDABRL CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-] ZINC000027727766 406912152 /nfs/dbraw/zinc/91/21/52/406912152.db2.gz REOCNKZXONOGGX-CHWSQXEVSA-N -2 0 307.346 1.545 40 0 DDABRL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000021061183 182264285 /nfs/dbraw/zinc/26/42/85/182264285.db2.gz YDVLNBHZKJUAFZ-UHFFFAOYSA-N -2 0 312.372 1.961 40 0 DDABRL O=C([O-])c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1 ZINC000004151623 304247862 /nfs/dbraw/zinc/24/78/62/304247862.db2.gz FCUNYDGWNHWKIE-DNIRFERGSA-N -2 0 301.298 1.846 40 0 DDABRL O=C([O-])c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1 ZINC000004151624 304248077 /nfs/dbraw/zinc/24/80/77/304248077.db2.gz FCUNYDGWNHWKIE-URBCHYCLSA-N -2 0 301.298 1.846 40 0 DDABRL CC(C)CC(NC(=O)OCc1ccccc1)(C(=O)[O-])C(=O)[O-] ZINC000001570968 406672043 /nfs/dbraw/zinc/67/20/43/406672043.db2.gz TYMFSJMODYALDQ-UHFFFAOYSA-N -2 0 309.318 1.867 40 0 DDABRL O=C([O-])CCCn1c2ccccc2n(CCCC(=O)[O-])c1=O ZINC000008768484 406795861 /nfs/dbraw/zinc/79/58/61/406795861.db2.gz RLTUQXUCKNXFFD-UHFFFAOYSA-N -2 0 306.318 1.533 40 0 DDABRL CCSc1[n-]n2c(nc(C(F)(F)F)cc2=O)c1C(=O)[O-] ZINC000103584524 353930405 /nfs/dbraw/zinc/93/04/05/353930405.db2.gz LGBUENPBKIJESO-UHFFFAOYSA-N -2 0 307.253 1.852 40 0 DDABRL CCOC(=O)C1=C([O-])c2ccccc2C([O-])=C(C(=O)OCC)C1 ZINC000001632525 406676099 /nfs/dbraw/zinc/67/60/99/406676099.db2.gz DQQXHVALWWDZRX-STQMWFEESA-N -2 0 318.325 1.814 40 0 DDABRL O=C([O-])[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)C(F)(F)F ZINC000006575061 181356430 /nfs/dbraw/zinc/35/64/30/181356430.db2.gz VGWUKEAKQLJWTF-VIFPVBQESA-N -2 0 319.235 1.252 40 0 DDABRL O=C([O-])Cn1cc(C(=O)[O-])c(=O)c2cccc(C(F)(F)F)c21 ZINC000034925909 257129694 /nfs/dbraw/zinc/12/96/94/257129694.db2.gz JVBGQVZGRYRMIA-UHFFFAOYSA-N -2 0 315.203 1.803 40 0 DDABRL O=C([O-])c1cccnc1C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000006344577 181333022 /nfs/dbraw/zinc/33/30/22/181333022.db2.gz XPFQMHJQJPYSJN-NSHDSACASA-N -2 0 300.270 1.336 40 0 DDABRL CC(C)(CN1CCCN(CC(C)(C)C(=O)[O-])C1=O)C(=O)[O-] ZINC000001568408 406671804 /nfs/dbraw/zinc/67/18/04/406671804.db2.gz XXISCGZTUNMEFW-UHFFFAOYSA-N -2 0 300.355 1.336 40 0 DDABRL O=C([O-])c1ccc(NC(=O)c2ncccc2C(=O)[O-])cc1O ZINC000016386021 331566690 /nfs/dbraw/zinc/56/66/90/331566690.db2.gz TXEGCFHCQDYIIR-UHFFFAOYSA-N -2 0 302.242 1.436 40 0 DDABRL O=C([O-])c1cc(OCC(=O)NC2CCCCC2)cc(C(=O)[O-])c1 ZINC000217725532 407507883 /nfs/dbraw/zinc/50/78/83/407507883.db2.gz KAPHXRZZLWXVNF-UHFFFAOYSA-N -2 0 321.329 1.911 40 0 DDABRL O=C([O-])[C@@H]1[C@H]2c3ccccc3[C@]1(C(=O)[O-])[C@H](O)c1ccccc12 ZINC000004536725 304162623 /nfs/dbraw/zinc/16/26/23/304162623.db2.gz FITUJGMJDXXJQY-BASYENTBSA-N -2 0 310.305 1.902 40 0 DDABRL O=C([O-])c1cnc([N-]S(=O)(=O)c2ccc(Cl)cc2)nc1 ZINC000008701474 406793542 /nfs/dbraw/zinc/79/35/42/406793542.db2.gz CPXXEBLTHOXJET-UHFFFAOYSA-N -2 0 313.722 1.629 40 0 DDABRL O=C([O-])c1ccc(Cn2c(Cn3ccnc3)ccc2C(=O)[O-])o1 ZINC000078404712 407027695 /nfs/dbraw/zinc/02/76/95/407027695.db2.gz GMYYUSWFQGNIKI-UHFFFAOYSA-N -2 0 315.285 1.771 40 0 DDABRL 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