smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@](O)(C(=O)O[C@@H]1CC[N@@H+]2CC[C@@H](CO)[C@@H]12)[C@H](C)O ZINC000005765522 181281969 /nfs/dbraw/zinc/28/19/69/181281969.db2.gz VHBFIBCAIUIJQC-DKBOKBLXSA-N 1 0 301.383 -0.247 1 0 DBAFRO C[C@@H]1O[C@@H](Oc2ccc(CC[NH+](C)C)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000006066925 181310244 /nfs/dbraw/zinc/31/02/44/181310244.db2.gz WEFXZOOWEFIMCT-JMWBNMSQSA-N 1 0 311.378 -0.003 1 0 biogenic,in-vitro DBAFRO CC(C)[C@@](O)(C(=O)OC[C@H]1CC[N@@H+]2CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000039085817 183014355 /nfs/dbraw/zinc/01/43/55/183014355.db2.gz NMPPLGMVCCNRTJ-BGPZULBFSA-N 1 0 301.383 -0.247 1 0 DBAFRO O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2cnccc2c1=O ZINC000040763967 183130227 /nfs/dbraw/zinc/13/02/27/183130227.db2.gz QMETXXLXLHRFAK-OCCSQVGLSA-N 1 0 302.334 -0.136 1 0 DBAFRO CCOC(=O)C[C@@H](C(=O)OCC)N1C(=O)[C@H]2C[NH2+]C[C@H]2C1=O ZINC000049048346 183706135 /nfs/dbraw/zinc/70/61/35/183706135.db2.gz LVWWAVWOZVAWBC-AEJSXWLSSA-N 1 0 312.322 -0.924 1 0 DBAFRO O=C(NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc21 ZINC000026005177 581102087 /nfs/dbraw/zinc/10/20/87/581102087.db2.gz PTVOZHMLKATFRC-FPCVCCKLSA-N 1 0 316.357 -0.376 1 0 DBAFRO C[NH+](C)CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1[C@@H](O)CO ZINC000011677255 181698236 /nfs/dbraw/zinc/69/82/36/181698236.db2.gz YXBQLONCIPUQKO-JZRPKSSGSA-N 1 0 305.371 -0.447 1 0 DBAFRO C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@H](NCc2nnnn2C(C)(C)C)O1 ZINC000040585149 183106020 /nfs/dbraw/zinc/10/60/20/183106020.db2.gz YMBKVRFGNKPOPI-LYIQGSDWSA-N 1 0 312.418 -0.056 1 0 DBAFRO COC(=O)CCC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(C)=O ZINC000040937111 183149126 /nfs/dbraw/zinc/14/91/26/183149126.db2.gz ZFOSMPHTGJMWPA-LBPRGKRZSA-N 1 0 315.370 -0.741 1 0 DBAFRO CC(C)=CCn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000095559231 185379888 /nfs/dbraw/zinc/37/98/88/185379888.db2.gz PMTZAIAYDGLNMJ-UHFFFAOYSA-N 1 0 318.381 -0.201 1 0 DBAFRO [NH3+]CCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O ZINC000040404778 183062139 /nfs/dbraw/zinc/06/21/39/183062139.db2.gz WYIGFEKILOYHCT-SNVBAGLBSA-N 1 0 316.317 -0.542 1 0 DBAFRO NC(=O)c1cccc(CNC(=[NH2+])NCCN2CCOCC2)c1 ZINC000040845345 183141261 /nfs/dbraw/zinc/14/12/61/183141261.db2.gz BFMWHHQIDIGUSO-UHFFFAOYSA-N 1 0 305.382 -0.268 1 0 DBAFRO CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)C[NH3+] ZINC000042963087 183324433 /nfs/dbraw/zinc/32/44/33/183324433.db2.gz CBVDJXWFMABTBY-OLZOCXBDSA-N 1 0 318.377 -0.519 1 0 DBAFRO [NH3+]CCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 ZINC000045338185 183498701 /nfs/dbraw/zinc/49/87/01/183498701.db2.gz YXDWGNPNPANURN-JHJVBQTASA-N 1 0 305.334 -0.786 1 0 DBAFRO CC(C)C[C@@]1(NC(=O)[C@@H]2CCC[NH2+]2)CCN(CC(N)=O)C1=O ZINC000013558822 181861708 /nfs/dbraw/zinc/86/17/08/181861708.db2.gz MRRQJKBSRFJYMF-NHYWBVRUSA-N 1 0 310.398 -0.643 1 0 DBAFRO CC[N@@H+]1CCN(C)C[C@@H](NC(=O)c2cnc(NC)nc2OC)C1 ZINC000022928240 182342298 /nfs/dbraw/zinc/34/22/98/182342298.db2.gz IYWHZVYLRFYZLP-LLVKDONJSA-N 1 0 322.413 -0.107 1 0 DBAFRO CC(=O)N[C@@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](CO)O[C@@H]1OCc1ccccc1 ZINC000027077011 182461335 /nfs/dbraw/zinc/46/13/35/182461335.db2.gz SDTSVIDVWTWQEF-SEBNEYGDSA-N 1 0 310.350 -0.887 1 0 DBAFRO NC(=O)c1nonc1CN[C@@H](c1c[nH]cn1)C1CC[NH2+]CC1 ZINC000040873856 183145548 /nfs/dbraw/zinc/14/55/48/183145548.db2.gz XFHBELVNLMZXEX-LLVKDONJSA-N 1 0 305.342 -0.278 1 0 DBAFRO [NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050028049 574415284 /nfs/dbraw/zinc/41/52/84/574415284.db2.gz UUUBANJBUQAXIC-QWHCGFSZSA-N 1 0 309.366 -0.040 1 0 endogenous,in-vitro DBAFRO CCC(CC)(C(N)=O)N1CC[C@@H](NC(=O)[C@@H]2CCC[NH2+]2)C1=O ZINC000029230096 182557076 /nfs/dbraw/zinc/55/70/76/182557076.db2.gz GUSJQLVCJKGOMK-WDEREUQCSA-N 1 0 310.398 -0.500 1 0 DBAFRO CNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)C[NH3+] ZINC000042921648 183318371 /nfs/dbraw/zinc/31/83/71/183318371.db2.gz WQWSVVLBWHFEFE-NEPJUHHUSA-N 1 0 304.350 -0.909 1 0 DBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000038441339 571753891 /nfs/dbraw/zinc/75/38/91/571753891.db2.gz OZILORBBPKKGRI-NEPJUHHUSA-N 1 0 321.381 -0.611 1 0 endogenous,in-man DBAFRO [NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000050027931 574415160 /nfs/dbraw/zinc/41/51/60/574415160.db2.gz UUUBANJBUQAXIC-STQMWFEESA-N 1 0 309.366 -0.040 1 0 endogenous,in-vitro DBAFRO CS[C@H]1NC(=[NH2+])Nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c21 ZINC000029468058 182565781 /nfs/dbraw/zinc/56/57/81/182565781.db2.gz DKPKKMCTTPQAAT-ZOWUKKRWSA-N 1 0 309.395 -0.134 1 0 DBAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000038441340 571753911 /nfs/dbraw/zinc/75/39/11/571753911.db2.gz OZILORBBPKKGRI-NWDGAFQWSA-N 1 0 321.381 -0.611 1 0 endogenous,in-vitro DBAFRO O=C(NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O)c1cccc2ccccc21 ZINC000026005184 581102053 /nfs/dbraw/zinc/10/20/53/581102053.db2.gz PTVOZHMLKATFRC-WCVJEAGWSA-N 1 0 316.357 -0.376 1 0 DBAFRO C[C@@H]1C(=O)NCCCN1C(=O)C[C@H]([NH3+])CN1CCCCC1=O ZINC000040379911 183057675 /nfs/dbraw/zinc/05/76/75/183057675.db2.gz GDZNXYMPHWIXDM-NEPJUHHUSA-N 1 0 310.398 -0.547 1 0 DBAFRO NC(=O)c1nonc1CN[C@H](c1c[nH]cn1)C1CC[NH2+]CC1 ZINC000040873858 183145217 /nfs/dbraw/zinc/14/52/17/183145217.db2.gz XFHBELVNLMZXEX-NSHDSACASA-N 1 0 305.342 -0.278 1 0 DBAFRO CCC(O)(CC)CCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000066099033 184389226 /nfs/dbraw/zinc/38/92/26/184389226.db2.gz MKYWZDHWBYFRAZ-LXTVHRRPSA-N 1 0 319.442 -0.143 1 0 DBAFRO C[NH+](C)CCCO[C@H]1[C@@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]12 ZINC000004245673 560197840 /nfs/dbraw/zinc/19/78/40/560197840.db2.gz YXBQLONCIPUQKO-BNDIWNMDSA-N 1 0 305.371 -0.447 1 0 in-vitro DBAFRO C[NH+](C)CCCO[C@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21 ZINC000009229219 560211176 /nfs/dbraw/zinc/21/11/76/560211176.db2.gz YXBQLONCIPUQKO-NAWOPXAZSA-N 1 0 305.371 -0.447 1 0 in-vitro DBAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000027210238 571740915 /nfs/dbraw/zinc/74/09/15/571740915.db2.gz MYTOTTSMVMWVJN-OLZOCXBDSA-N 1 0 309.366 -0.040 1 0 endogenous,in-man DBAFRO [NH3+][C@H](CCCCNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000050028052 574415279 /nfs/dbraw/zinc/41/52/79/574415279.db2.gz UUUBANJBUQAXIC-CHWSQXEVSA-N 1 0 309.366 -0.040 1 0 endogenous,in-vitro DBAFRO COC(=O)C[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)OC ZINC000095615265 185382849 /nfs/dbraw/zinc/38/28/49/185382849.db2.gz MALILOOWIRDKQP-NEPJUHHUSA-N 1 0 308.334 -0.223 1 0 DBAFRO CC(=O)N[C@H]1[C@H](O)[C@@H]([NH3+])[C@H](OCc2ccccc2)O[C@@H]1CO ZINC000027305106 190654311 /nfs/dbraw/zinc/65/43/11/190654311.db2.gz JYTZACWEUPJXFW-KJWHEZOQSA-N 1 0 310.350 -0.887 1 0 DBAFRO C[NH+](C)CCCO[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000011677242 181698439 /nfs/dbraw/zinc/69/84/39/181698439.db2.gz YXBQLONCIPUQKO-ZOLYEBIHSA-N 1 0 305.371 -0.447 1 0 DBAFRO CC(C)[C@@](O)(C(=O)O[C@@H]1CC[N@@H+]2CC[C@@H](CO)[C@@H]12)[C@H](C)O ZINC000017175573 182078749 /nfs/dbraw/zinc/07/87/49/182078749.db2.gz VHBFIBCAIUIJQC-AIUMHDJVSA-N 1 0 301.383 -0.247 1 0 DBAFRO O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2ccncc2c1=O ZINC000040556759 183102321 /nfs/dbraw/zinc/10/23/21/183102321.db2.gz ROAIAXVZWLVVEL-KGLIPLIRSA-N 1 0 302.334 -0.136 1 0 DBAFRO C[NH+](C)CCCO[C@H]1[C@@H]([C@@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]12 ZINC000009211135 560211042 /nfs/dbraw/zinc/21/10/42/560211042.db2.gz YXBQLONCIPUQKO-PPCPHDFISA-N 1 0 305.371 -0.447 1 0 in-vitro DBAFRO [NH3+][C@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000050027934 574415158 /nfs/dbraw/zinc/41/51/58/574415158.db2.gz UUUBANJBUQAXIC-OLZOCXBDSA-N 1 0 309.366 -0.040 1 0 endogenous,in-vitro DBAFRO C[NH+](C)CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1[C@H](O)CO ZINC000003871523 181050423 /nfs/dbraw/zinc/05/04/23/181050423.db2.gz YXBQLONCIPUQKO-KSSYENDESA-N 1 0 305.371 -0.447 1 0 DBAFRO O=c1ccn([C@@H]2C[C@@H](O)[C@@H](C[NH2+]Cc3ccccc3)O2)c(=O)[nH]1 ZINC000028526214 182527181 /nfs/dbraw/zinc/52/71/81/182527181.db2.gz JFCBWRBGLGUNPH-NFAWXSAZSA-N 1 0 317.345 -0.025 1 0 DBAFRO CC1(C)O[C@H]2O[C@H](C[NH2+]CCO)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000028712485 182536959 /nfs/dbraw/zinc/53/69/59/182536959.db2.gz PTRUCRFEIHJPBD-YBXAARCKSA-N 1 0 303.355 -0.035 1 0 DBAFRO CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N@@H+]2CC[C@H](O)[C@@H]12)[C@@H](C)O ZINC000085532048 560073109 /nfs/dbraw/zinc/07/31/09/560073109.db2.gz NMPPLGMVCCNRTJ-KDBYPZKRSA-N 1 0 301.383 -0.247 1 0 biogenic,in-vitro DBAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000027210242 571740478 /nfs/dbraw/zinc/74/04/78/571740478.db2.gz MYTOTTSMVMWVJN-CHWSQXEVSA-N 1 0 309.366 -0.040 1 0 endogenous,in-man DBAFRO CC(C)[C@@](O)(C(=O)O[C@@H]1CC[N@@H+]2CC[C@@H](CO)[C@@H]12)[C@@H](C)O ZINC000017175572 182078424 /nfs/dbraw/zinc/07/84/24/182078424.db2.gz VHBFIBCAIUIJQC-JYKNGBAOSA-N 1 0 301.383 -0.247 1 0 DBAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000027210246 571740805 /nfs/dbraw/zinc/74/08/05/571740805.db2.gz MYTOTTSMVMWVJN-QWHCGFSZSA-N 1 0 309.366 -0.040 1 0 endogenous,in-man DBAFRO [NH3+]C[C@@H](CO)OCn1cc(Cc2ccccc2)c(=O)[nH]c1=O ZINC000006096694 181312677 /nfs/dbraw/zinc/31/26/77/181312677.db2.gz DMNOZBZCJLNCRV-ZDUSSCGKSA-N 1 0 305.334 -0.579 1 0 DBAFRO [NH3+]C[C@H](CO)OCn1cc(Cc2ccccc2)c(=O)[nH]c1=O ZINC000006096696 181312504 /nfs/dbraw/zinc/31/25/04/181312504.db2.gz DMNOZBZCJLNCRV-CYBMUJFWSA-N 1 0 305.334 -0.579 1 0 DBAFRO NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000026402918 182440438 /nfs/dbraw/zinc/44/04/38/182440438.db2.gz SBWODKNELCHJSF-TUAOUCFPSA-N 1 0 308.382 -0.794 1 0 DBAFRO O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2ncccc2c1=O ZINC000040763968 183130707 /nfs/dbraw/zinc/13/07/07/183130707.db2.gz WXZWWXQCOQAMDX-OLZOCXBDSA-N 1 0 302.334 -0.136 1 0 DBAFRO CC(C)[C@](O)(C(=O)O[C@H]1CC[N@@H+]2CC[C@@H](CO)[C@@H]12)[C@@H](C)O ZINC000058482429 184119899 /nfs/dbraw/zinc/11/98/99/184119899.db2.gz VHBFIBCAIUIJQC-HYFYGGESSA-N 1 0 301.383 -0.247 1 0 DBAFRO NC(=O)C1(N2CC[C@@H](NC(=O)[C@@H]3CCC[NH2+]3)C2=O)CCCC1 ZINC000003931522 181057971 /nfs/dbraw/zinc/05/79/71/181057971.db2.gz ISTKSIDPQZPMQX-WDEREUQCSA-N 1 0 308.382 -0.746 1 0 DBAFRO O=c1ccn([C@H]2C[C@H](O)[C@@H](C[NH2+]Cc3ccccc3)O2)c(=O)[nH]1 ZINC000013673352 181877156 /nfs/dbraw/zinc/87/71/56/181877156.db2.gz JFCBWRBGLGUNPH-GZBFAFLISA-N 1 0 317.345 -0.025 1 0 DBAFRO C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@@H](NCc2nnnn2C(C)(C)C)O1 ZINC000040585151 183106195 /nfs/dbraw/zinc/10/61/95/183106195.db2.gz YMBKVRFGNKPOPI-DNIRFERGSA-N 1 0 312.418 -0.056 1 0 DBAFRO COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCSC ZINC000096921286 185391735 /nfs/dbraw/zinc/39/17/35/185391735.db2.gz YXYLWAIFXDRBQA-VHSXEESVSA-N 1 0 300.384 -0.310 1 0 DBAFRO CC(C)[C@](O)(C(=O)O[C@@H]1CC[N@@H+]2CC[C@@H](CO)[C@@H]12)[C@@H](C)O ZINC000017175571 182078946 /nfs/dbraw/zinc/07/89/46/182078946.db2.gz VHBFIBCAIUIJQC-GEJOOGBSSA-N 1 0 301.383 -0.247 1 0 DBAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000026399420 182439882 /nfs/dbraw/zinc/43/98/82/182439882.db2.gz JTWUDUZIJUUMNR-RWMBFGLXSA-N 1 0 324.425 -0.254 1 0 DBAFRO CCn1c2cc(N3CC[C@H]([NH3+])C3)c(F)cc2c(=O)n(N)c1=O ZINC000028884315 182543925 /nfs/dbraw/zinc/54/39/25/182543925.db2.gz ZXFOXBJFLIIEEM-QMMMGPOBSA-N 1 0 307.329 -0.427 1 0 DBAFRO C[NH+](C)CCNc1n[n+]([O-])c2c(ccc3c2CCCO3)[n+]1[O-] ZINC000101709022 193837280 /nfs/dbraw/zinc/83/72/80/193837280.db2.gz DSCWVSLJJPKDOU-UHFFFAOYSA-N 1 0 305.338 -0.200 1 0 DBAFRO [NH3+]CCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O ZINC000040404781 183062484 /nfs/dbraw/zinc/06/24/84/183062484.db2.gz WYIGFEKILOYHCT-JTQLQIEISA-N 1 0 316.317 -0.542 1 0 DBAFRO Nc1ncnc2c(C[N@@H+]3C[C@H](O)[C@@H](n4ccnn4)C3)c[nH]c21 ZINC000064574017 184300616 /nfs/dbraw/zinc/30/06/16/184300616.db2.gz KFCKLNHKFVUNCF-UWVGGRQHSA-N 1 0 300.326 -0.451 1 0 DBAFRO C[NH+](C)CCCO[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21 ZINC000009214242 560211199 /nfs/dbraw/zinc/21/11/99/560211199.db2.gz YXBQLONCIPUQKO-FPYNETTCSA-N 1 0 305.371 -0.447 1 0 in-vitro DBAFRO