smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@](CO)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)CO[P@](=O)([O-])O ZINC000003986988 552424888 /nfs/dbraw/zinc/42/48/88/552424888.db2.gz JZHXIFZZZFFZBQ-DEOSSOPVSA-N 0 2 523.975 4.802 10 0 in-vitro KJAELN [NH3+][C@](CO)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)CO[P@@](=O)([O-])O ZINC000003986988 552424887 /nfs/dbraw/zinc/42/48/87/552424887.db2.gz JZHXIFZZZFFZBQ-DEOSSOPVSA-N 0 2 523.975 4.802 10 0 in-vitro KJAELN CCOP(=O)(NC(=S)Nc1ccc(NC(=S)NP(=O)(OCC)OCC)c(OC)c1)OCC ZINC000004213544 561694237 /nfs/dbraw/zinc/69/42/37/561694237.db2.gz ZEFLNAWBWJVMFX-UHFFFAOYSA-N 0 2 528.530 4.630 10 0 in-man KJAELN [NH3+][C@@](CO)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)CO[P@](=O)([O-])O ZINC000013977769 553498845 /nfs/dbraw/zinc/49/88/45/553498845.db2.gz JZHXIFZZZFFZBQ-XMMPIXPASA-N 0 2 523.975 4.802 10 0 in-vitro KJAELN [NH3+][C@@](CO)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)CO[P@@](=O)([O-])O ZINC000013977769 553498842 /nfs/dbraw/zinc/49/88/42/553498842.db2.gz JZHXIFZZZFFZBQ-XMMPIXPASA-N 0 2 523.975 4.802 10 0 in-vitro KJAELN C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@@]1(C)O ZINC000015262612 291853581 /nfs/dbraw/zinc/85/35/81/291853581.db2.gz BKGUPIVDQHHVMV-TWJXSMCESA-N 0 2 514.571 4.610 10 0 biogenic,in-vitro KJAELN CCCCCc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cncc(OC)n3)cc2)cc1 ZINC000020582719 553676680 /nfs/dbraw/zinc/67/66/80/553676680.db2.gz LGJMGPCZZMXZFK-UHFFFAOYSA-N 0 2 500.646 4.750 10 0 KJAELN O=C(Nc1ccc(Br)cc1)c1cc(I)cc(I)c1O ZINC000028863510 561972367 /nfs/dbraw/zinc/97/23/67/561972367.db2.gz RNHXQTWGVSBLIB-UHFFFAOYSA-N 0 2 543.924 4.616 10 0 KJAELN CCCC[C@H](C(=O)[O-])N(C(=O)[C@H]([NH3+])Cc1cn(C(=O)OC)c2ccccc12)C(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C ZINC000065731199 554526890 /nfs/dbraw/zinc/52/68/90/554526890.db2.gz LNGMSNLRAISCCZ-IITZRFRKSA-N 0 2 641.810 4.902 10 0 in-vitro KJAELN CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000072133976 553643981 /nfs/dbraw/zinc/64/39/81/553643981.db2.gz RCOBUBSULFIXAR-QQPFWGBFSA-N 0 2 690.753 4.615 10 0 KJAELN CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000077313288 553664522 /nfs/dbraw/zinc/66/45/22/553664522.db2.gz RCOBUBSULFIXAR-CPUXHBFLSA-N 0 2 690.753 4.615 10 0 in-vitro KJAELN C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@@H](CC(=O)OC)[C@]1(C)C2=C(C)[C@H](c4ccoc4)C[C@H]2O[C@H]31 ZINC000096085756 291853572 /nfs/dbraw/zinc/85/35/72/291853572.db2.gz MJNRBOGIPLCVIM-LJEOTECVSA-N 0 2 554.680 4.720 10 0 biogenic,in-vitro KJAELN CC(C)(C)OC(=O)[C@]1(Cn2cc[nH+]c2)C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000097100462 553758200 /nfs/dbraw/zinc/75/82/00/553758200.db2.gz RATHPSBOJRIUPZ-JDRJUVJTSA-N 0 2 511.600 4.510 10 0 KJAELN COc1c(=O)cc2oc(-c3cc(CC[C@H](C)COC=O)c4c(c3)CCC(C)(C)O4)c(OC)c(O)c-2c1O ZINC000102165645 554890361 /nfs/dbraw/zinc/89/03/61/554890361.db2.gz BMIYNOPDDLPHPG-HNNXBMFYSA-N 0 2 512.555 4.734 10 0 KJAELN COc1c(=O)cc2oc(-c3cc(CC[C@@H](C)COC=O)c4c(c3)CCC(C)(C)O4)c(OC)c(O)c-2c1O ZINC000102165650 554890443 /nfs/dbraw/zinc/89/04/43/554890443.db2.gz BMIYNOPDDLPHPG-OAHLLOKOSA-N 0 2 512.555 4.734 10 0 KJAELN O=C(CCc1n[nH]c(-c2ccc(OCc3cccc(F)c3)cc2)nc1=O)NCc1cccc(C(F)(F)F)c1 ZINC000102212859 554897127 /nfs/dbraw/zinc/89/71/27/554897127.db2.gz VRBSGWZMZPMRHO-UHFFFAOYSA-N 0 2 526.490 4.818 10 0 KJAELN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3OCc3ccccc3)cc2)s1 ZINC000103606084 555454846 /nfs/dbraw/zinc/45/48/46/555454846.db2.gz NHXHJYVOVIALMH-UHFFFAOYSA-N 0 2 553.691 4.607 10 0 KJAELN CC(C)(C)OC(=O)[C@]1(Cn2cc[nH+]c2)C[C@@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000215157505 571583441 /nfs/dbraw/zinc/58/34/41/571583441.db2.gz RATHPSBOJRIUPZ-NYUJMHJJSA-N 0 2 511.600 4.510 10 0 KJAELN Cc1[nH]n(-c2ccccc2)c(=O)c1C1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000215995978 571591340 /nfs/dbraw/zinc/59/13/40/571591340.db2.gz SFQAQCHENSXLFJ-UHFFFAOYSA-N 0 2 518.577 4.795 10 0 KJAELN Cc1cccc(CN(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H](NC(=O)C3CCN(C(=O)N(C)C)CC3)CC2)c1 ZINC000245326517 572233055 /nfs/dbraw/zinc/23/30/55/572233055.db2.gz FPQGXLOYTSNHDO-MCZWQBSQSA-N 0 2 522.665 4.598 10 0 KJAELN CC(C)(C)OC(=O)[C@]1(Cn2cc[nH+]c2)C[C@@H](C(=O)[O-])[C@@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000407987035 572156476 /nfs/dbraw/zinc/15/64/76/572156476.db2.gz RATHPSBOJRIUPZ-BNIKKZEQSA-N 0 2 511.600 4.510 10 0 KJAELN CC(C)(C)OC(=O)[C@]1(Cn2cc[nH+]c2)C[C@H](C(=O)[O-])[C@@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000407987037 572156392 /nfs/dbraw/zinc/15/63/92/572156392.db2.gz RATHPSBOJRIUPZ-HEKZAOSPSA-N 0 2 511.600 4.510 10 0 KJAELN