smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2ncn([N-]C(=O)CNc3ccccc3C(C)=O)c(=O)c2c1 ZINC000001651078 551688034 /nfs/dbraw/zinc/68/80/34/551688034.db2.gz KOVFPJIWVIKHOP-UHFFFAOYSA-N -2 3 533.566 2.785 40 0 KFABHL CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930463 553584146 /nfs/dbraw/zinc/58/41/46/553584146.db2.gz ZWCDTIWOHIYUPI-BXTCMNFTSA-N -2 3 504.376 2.669 40 0 KFABHL CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@]([O-])(C(F)(F)F)O[C@]1([O-])C(F)(F)F ZINC000016930466 553584026 /nfs/dbraw/zinc/58/40/26/553584026.db2.gz ZWCDTIWOHIYUPI-VSWQYFQMSA-N -2 3 504.376 2.669 40 0 KFABHL CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930469 553584097 /nfs/dbraw/zinc/58/40/97/553584097.db2.gz ZWCDTIWOHIYUPI-FQVGPWKCSA-N -2 3 504.376 2.669 40 0 KFABHL CCOC(=O)[C@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930473 553584131 /nfs/dbraw/zinc/58/41/31/553584131.db2.gz ZWCDTIWOHIYUPI-MPHVTYKXSA-N -2 3 504.376 2.669 40 0 KFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)N1CCCC1 ZINC000020041237 553668868 /nfs/dbraw/zinc/66/88/68/553668868.db2.gz IMGNVWZZLOOJQX-UHFFFAOYSA-N -2 3 516.601 2.928 40 0 KFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1N1CCCC1=O ZINC000020460553 553655167 /nfs/dbraw/zinc/65/51/67/553655167.db2.gz GPXWFPQJVKYQJU-UHFFFAOYSA-N -2 3 502.574 2.819 40 0 KFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)NC(C)C ZINC000030872743 553860509 /nfs/dbraw/zinc/86/05/09/553860509.db2.gz JQHQYKGIXJJIHC-UHFFFAOYSA-N -2 3 504.590 2.830 40 0 KFABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(N)=O)C(=O)[O-])C3)O2 ZINC000035270912 291767805 /nfs/dbraw/zinc/76/78/05/291767805.db2.gz VGRPJNIVIGBNNK-ONPMWUKPSA-N -2 3 514.619 2.974 40 0 biogenic,in-vitro KFABHL C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(N)=O)C(=O)[O-])C3)O2 ZINC000035270915 554042807 /nfs/dbraw/zinc/04/28/07/554042807.db2.gz VGRPJNIVIGBNNK-TZFLNSFFSA-N -2 3 514.619 2.974 40 0 biogenic,in-vitro KFABHL C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(N)=O)C(=O)[O-])C3)O2 ZINC000035270920 291767803 /nfs/dbraw/zinc/76/78/03/291767803.db2.gz VGRPJNIVIGBNNK-ANCPPULHSA-N -2 3 514.619 2.974 40 0 biogenic,in-vitro KFABHL C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(N)=O)C(=O)[O-])C3)O2 ZINC000035270925 554042821 /nfs/dbraw/zinc/04/28/21/554042821.db2.gz VGRPJNIVIGBNNK-BPUOFSLQSA-N -2 3 514.619 2.974 40 0 biogenic,in-vitro KFABHL O=C([O-])c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)c1 ZINC000038145715 554267644 /nfs/dbraw/zinc/26/76/44/554267644.db2.gz LDIVAESONBPBBN-MRXNPFEDSA-N -2 3 528.978 2.895 40 0 KFABHL O=C([O-])c1cccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)c1 ZINC000038145716 554267610 /nfs/dbraw/zinc/26/76/10/554267610.db2.gz LDIVAESONBPBBN-INIZCTEOSA-N -2 3 528.978 2.895 40 0 KFABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000040811194 291767799 /nfs/dbraw/zinc/76/77/99/291767799.db2.gz DIVSBLPHAPTLNH-JDNQOZLYSA-N -3 3 531.602 2.544 40 0 biogenic,in-vitro KFABHL CC(C)(CO)c1ccc(S(=O)(=O)[N-]c2nc(-c3ncccn3)nc(OCCO)c2Oc2ccccc2[O-])cc1 ZINC000072131389 1059785492 /nfs/dbraw/zinc/78/54/92/1059785492.db2.gz JXXCMZWROOURSZ-UHFFFAOYSA-N -2 3 553.597 2.873 40 0 KFABHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)ccc1OC ZINC000100092455 554212744 /nfs/dbraw/zinc/21/27/44/554212744.db2.gz UGJWWULVLDGHFZ-UHFFFAOYSA-N -2 3 535.600 2.674 40 0 KFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1I ZINC000139675332 571453305 /nfs/dbraw/zinc/45/33/05/571453305.db2.gz MIWMIMZSIBNALO-UHFFFAOYSA-N -2 3 546.368 2.691 40 0 KFABHL [NH3+]CCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)NCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000150338984 571457270 /nfs/dbraw/zinc/45/72/70/571457270.db2.gz HLRMNXJOFRUYAM-KJBZJRFOSA-N -2 3 792.975 2.557 40 0 in-vitro KFABHL [NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)NCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000150338985 571457260 /nfs/dbraw/zinc/45/72/60/571457260.db2.gz HLRMNXJOFRUYAM-DCEJYZIPSA-N -2 3 792.975 2.557 40 0 in-vitro KFABHL [NH3+]CCCC[C@@H](N[C@H](CCc1ccccc1)C(=O)NCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000150338986 571457244 /nfs/dbraw/zinc/45/72/44/571457244.db2.gz HLRMNXJOFRUYAM-ZEGBPACMSA-N -2 3 792.975 2.557 40 0 in-vitro KFABHL [NH3+]CCCC[C@H](N[C@H](CCc1ccccc1)C(=O)NCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000150338987 571457266 /nfs/dbraw/zinc/45/72/66/571457266.db2.gz HLRMNXJOFRUYAM-RNWIJBBMSA-N -2 3 792.975 2.557 40 0 in-vitro KFABHL O=C([N-]CC[N-]C(=O)C(Br)(Br)Br)C(Br)(Br)Br ZINC000150382797 571467463 /nfs/dbraw/zinc/46/74/63/571467463.db2.gz MJUXKRNCAIPMTO-UHFFFAOYSA-N -2 3 617.550 2.896 40 0 KFABHL COC(=O)c1nc(=S)[n-]c(C(=O)OC)c1C(=O)c1ccc(N2CCN(c3ccc(C(=O)c4c(C(=O)OC)nc(=S)[n-]c4C(=O)OC)cc3)CC2)cc1 ZINC000150405790 571479450 /nfs/dbraw/zinc/47/94/50/571479450.db2.gz SZGGISRFFLHJAN-UHFFFAOYSA-N -2 3 746.780 2.779 40 0 KFABHL O=C([N-]c1nnc2nc(C3(c4nc5nnc([N-]C(=O)Nc6ccc(Cl)cc6)n5[nH]c4=O)CCCC3=O)c(=O)[nH]n12)Nc1ccc(Cl)cc1 ZINC000150409726 571482098 /nfs/dbraw/zinc/48/20/98/571482098.db2.gz DMQVEAKQFACKGX-UHFFFAOYSA-N -2 3 691.456 2.573 40 0 KFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1I ZINC000216440679 571596490 /nfs/dbraw/zinc/59/64/90/571596490.db2.gz LZKVZLXBFPRURV-UHFFFAOYSA-N -2 3 560.395 3.000 40 0 KFABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)c1 ZINC000225080506 571645144 /nfs/dbraw/zinc/64/51/44/571645144.db2.gz YBRMGVZHNBCPPC-UHFFFAOYSA-N -2 3 545.595 2.959 40 0 KFABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1 ZINC000225081126 571645341 /nfs/dbraw/zinc/64/53/41/571645341.db2.gz GFRNXXJUKMXFCU-UHFFFAOYSA-N -2 3 515.569 2.950 40 0 KFABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)c(OC)c1 ZINC000225081510 571645429 /nfs/dbraw/zinc/64/54/29/571645429.db2.gz WTPFYDVHUMRBOE-UHFFFAOYSA-N -2 3 545.595 2.959 40 0 KFABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(N)=O)C(=O)[O-])C3)O2 ZINC000253388191 560039556 /nfs/dbraw/zinc/03/95/56/560039556.db2.gz VGRPJNIVIGBNNK-GRPRIESZSA-N -2 3 514.619 2.974 40 0 biogenic,in-vitro KFABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@H](CCC(N)=O)C(=O)[O-])C3)O2 ZINC000253388192 560039589 /nfs/dbraw/zinc/03/95/89/560039589.db2.gz VGRPJNIVIGBNNK-KBKALLRUSA-N -2 3 514.619 2.974 40 0 biogenic,in-vitro KFABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1[O-])C(=O)N([C@H](CCC(N)=O)C(=O)[O-])C3)O2 ZINC000253388193 560039566 /nfs/dbraw/zinc/03/95/66/560039566.db2.gz VGRPJNIVIGBNNK-RFIKKELCSA-N -2 3 514.619 2.974 40 0 biogenic,in-vitro KFABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(c3c(cc1[O-])C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000257809834 560041852 /nfs/dbraw/zinc/04/18/52/560041852.db2.gz DIVSBLPHAPTLNH-CYABWLGASA-N -3 3 531.602 2.544 40 0 biogenic,in-vitro KFABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000257809835 560041835 /nfs/dbraw/zinc/04/18/35/560041835.db2.gz DIVSBLPHAPTLNH-OUVXZEMISA-N -3 3 531.602 2.544 40 0 biogenic,in-vitro KFABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000257809836 560041846 /nfs/dbraw/zinc/04/18/46/560041846.db2.gz DIVSBLPHAPTLNH-URTFOWQMSA-N -3 3 531.602 2.544 40 0 biogenic,in-vitro KFABHL CCc1nc(SC(=Cc2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631451 572287525 /nfs/dbraw/zinc/28/75/25/572287525.db2.gz JGEBDNSLDVLVKT-WDZFZDKYSA-N -3 3 505.290 2.662 40 0 KFABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)cc2)c1 ZINC000408693059 1059558581 /nfs/dbraw/zinc/55/85/81/1059558581.db2.gz DUQSSOJNKVUSEB-UHFFFAOYSA-N -2 3 591.664 2.786 40 0 KFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693095 1059559137 /nfs/dbraw/zinc/55/91/37/1059559137.db2.gz GVRUXXMYPLKMEV-UHFFFAOYSA-N -2 3 531.612 2.769 40 0 KFABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)cc2)cc1 ZINC000408693381 1059558723 /nfs/dbraw/zinc/55/87/23/1059558723.db2.gz RFFQZTYFEUHLAU-UHFFFAOYSA-N -2 3 561.638 2.778 40 0 KFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693414 1059558644 /nfs/dbraw/zinc/55/86/44/1059558644.db2.gz SRNYZEVBRVOQJG-UHFFFAOYSA-N -2 3 549.602 2.908 40 0 KFABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)cc2)c(OC)c1 ZINC000408693483 1059558064 /nfs/dbraw/zinc/55/80/64/1059558064.db2.gz WRWZLSPOLNGXNF-UHFFFAOYSA-N -2 3 591.664 2.786 40 0 KFABHL O=C([O-])COc1c(I)cc(C=C2SC(=O)[N-]C2=O)cc1I ZINC000408780085 1059043122 /nfs/dbraw/zinc/04/31/22/1059043122.db2.gz RRMNQINLIAYNLB-FPYGCLRLSA-N -2 3 531.065 2.683 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408824544 1059573566 /nfs/dbraw/zinc/57/35/66/1059573566.db2.gz IFCWJTMGFYCRNE-DDFBJSMGSA-N -2 3 604.710 2.601 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408824546 1059573672 /nfs/dbraw/zinc/57/36/72/1059573672.db2.gz IFCWJTMGFYCRNE-IOPIHVHOSA-N -2 3 604.710 2.601 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408824548 1059573318 /nfs/dbraw/zinc/57/33/18/1059573318.db2.gz IFCWJTMGFYCRNE-KCIWELSNSA-N -2 3 604.710 2.601 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408824550 1059574146 /nfs/dbraw/zinc/57/41/46/1059574146.db2.gz IFCWJTMGFYCRNE-XUBMBQCSSA-N -2 3 604.710 2.601 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408830064 1059575881 /nfs/dbraw/zinc/57/58/81/1059575881.db2.gz XZSIOGJTOGJOGP-AXTOXEIBSA-N -2 3 588.711 2.739 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408830080 1059015981 /nfs/dbraw/zinc/01/59/81/1059015981.db2.gz XZSIOGJTOGJOGP-BFIWFQQYSA-N -2 3 588.711 2.739 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408830086 1059576031 /nfs/dbraw/zinc/57/60/31/1059576031.db2.gz XZSIOGJTOGJOGP-LKACHVPPSA-N -2 3 588.711 2.739 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408830090 1059575740 /nfs/dbraw/zinc/57/57/40/1059575740.db2.gz XZSIOGJTOGJOGP-UCDXKKFVSA-N -2 3 588.711 2.739 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408834677 1059575484 /nfs/dbraw/zinc/57/54/84/1059575484.db2.gz UYZBVYFZORVSJU-AELYXXMESA-N -2 3 595.102 2.776 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408834683 1059575347 /nfs/dbraw/zinc/57/53/47/1059575347.db2.gz UYZBVYFZORVSJU-GRVSCZQWSA-N -2 3 595.102 2.776 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408834688 1059575221 /nfs/dbraw/zinc/57/52/21/1059575221.db2.gz UYZBVYFZORVSJU-ICSSKCDFSA-N -2 3 595.102 2.776 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408834691 1059015836 /nfs/dbraw/zinc/01/58/36/1059015836.db2.gz UYZBVYFZORVSJU-UWWJJSIVSA-N -2 3 595.102 2.776 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037628 1059655347 /nfs/dbraw/zinc/65/53/47/1059655347.db2.gz YBUAZFKZOMIQOM-HCSFNWHUSA-N -2 3 634.736 2.610 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037635 1059655267 /nfs/dbraw/zinc/65/52/67/1059655267.db2.gz YBUAZFKZOMIQOM-MAFIUXTASA-N -2 3 634.736 2.610 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037637 1059655373 /nfs/dbraw/zinc/65/53/73/1059655373.db2.gz YBUAZFKZOMIQOM-SHUQUKMTSA-N -2 3 634.736 2.610 40 0 KFABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037638 1059655237 /nfs/dbraw/zinc/65/52/37/1059655237.db2.gz YBUAZFKZOMIQOM-TWVSMTPISA-N -2 3 634.736 2.610 40 0 KFABHL CC(=O)N[C@@H]1[C@H](O[C@H](C[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)/C(C)=C/Cc2c([O-])c(Cl)c(C)c(C=O)c2[O-])O[C@H](CO)[C@H](O)[C@H]1O ZINC000514287856 565217942 /nfs/dbraw/zinc/21/79/42/565217942.db2.gz GAUBRYRBAFOZBC-BBWPANCBSA-N -2 3 626.143 2.721 40 0 biogenic,in-vitro KFABHL CC(=O)N[C@@H]1[C@H](O[C@H](C[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)/C(C)=C/Cc2c([O-])c(Cl)c(C)c(C=O)c2[O-])O[C@H](CO)[C@@H](O)[C@H]1O ZINC000514287858 565217814 /nfs/dbraw/zinc/21/78/14/565217814.db2.gz GAUBRYRBAFOZBC-LUWVAXBDSA-N -2 3 626.143 2.721 40 0 biogenic,in-vitro KFABHL CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-] ZINC000514287860 565217785 /nfs/dbraw/zinc/21/77/85/565217785.db2.gz GAUBRYRBAFOZBC-NGDKJGKBSA-N -2 3 626.143 2.721 40 0 biogenic,in-vitro KFABHL CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-] ZINC000514287861 565217832 /nfs/dbraw/zinc/21/78/32/565217832.db2.gz GAUBRYRBAFOZBC-NIQDJXSTSA-N -2 3 626.143 2.721 40 0 biogenic,in-vitro KFABHL CO[C@@H]1[C@@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000575623581 1059437461 /nfs/dbraw/zinc/43/74/61/1059437461.db2.gz NCRNFXDIIHROHW-GGTYDECBSA-N -2 3 612.632 2.877 40 0 in-vitro KFABHL CO[C@@H]1[C@@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000575623582 1059437349 /nfs/dbraw/zinc/43/73/49/1059437349.db2.gz NCRNFXDIIHROHW-JURLHDAHSA-N -2 3 612.632 2.877 40 0 in-vitro KFABHL