smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1cc(C2=[NH+]CCN2)ccc1C1=[NH+]CCN1)c1cccc(S(=O)(=O)Nc2cc(C3=[NH+]CCN3)ccc2C2=[NH+]CCN2)c1 ZINC000004522220 552462667 /nfs/dbraw/zinc/46/26/67/552462667.db2.gz NWJQSCFKXNQRHP-UHFFFAOYSA-N 4 0 660.786 0.687 40 0 KCABRP NC(=O)[C@H]1CCCN1C(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1 ZINC000005554446 552504864 /nfs/dbraw/zinc/50/48/64/552504864.db2.gz DWKLYWYLOCAIOL-DNQXCXABSA-P 2 0 522.650 0.702 40 0 KCABRP NC(=O)[C@@H]1CCCN1C(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(=O)N3CCC[C@H]3C(N)=O)c2)c1 ZINC000005554469 552504855 /nfs/dbraw/zinc/50/48/55/552504855.db2.gz DWKLYWYLOCAIOL-ZEQRLZLVSA-P 2 0 522.650 0.702 40 0 KCABRP NC(=O)[C@H]1CCCN1C(=O)c1ccc[n+](Cc2ccc(C[n+]3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)cc2)c1 ZINC000005554474 552504845 /nfs/dbraw/zinc/50/48/45/552504845.db2.gz VXLZYQOJEZQGDG-CLJLJLNGSA-P 2 0 542.640 0.538 40 0 KCABRP NC(=O)[C@H]1CCCN1C(=O)c1ccc[n+](Cc2ccc(C[n+]3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)cc2)c1 ZINC000005554480 552504929 /nfs/dbraw/zinc/50/49/29/552504929.db2.gz VXLZYQOJEZQGDG-WMPKNSHKSA-P 2 0 542.640 0.538 40 0 KCABRP NC(=O)[C@@H]1CCCN1C(=O)c1ccc[n+](Cc2ccc(C[n+]3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)cc2)c1 ZINC000005554490 552504850 /nfs/dbraw/zinc/50/48/50/552504850.db2.gz VXLZYQOJEZQGDG-UIOOFZCWSA-P 2 0 542.640 0.538 40 0 KCABRP C[NH+](C)CCNC(=O)c1ccc(C(=O)NCC[NH+](C)C)c2c(C(=O)NCC[NH+](C)C)ccc(C(=O)NCC[NH+](C)C)c12 ZINC000005618564 552505688 /nfs/dbraw/zinc/50/56/88/552505688.db2.gz RSSFRDGYQQGLPV-UHFFFAOYSA-N 4 0 584.766 0.005 40 0 KCABRP NC(=O)[C@H]1CCCN1C(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(=O)N3CCC[C@H]3C(N)=O)c2)c1 ZINC000017141953 553588893 /nfs/dbraw/zinc/58/88/93/553588893.db2.gz DWKLYWYLOCAIOL-PSWAGMNNSA-P 2 0 522.650 0.702 40 0 KCABRP O=C(Nc1ccccc1-c1nn(CN2CC[NH2+]CC2)c(=S)n(CN2CC[NH2+]CC2)c1=O)C(F)(F)F ZINC000019365209 193882393 /nfs/dbraw/zinc/88/23/93/193882393.db2.gz OHPXJIBYAMBDJM-UHFFFAOYSA-N 2 0 512.562 0.667 40 0 KCABRP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)OC(C)(C)C)ccc12 ZINC000060291713 554505305 /nfs/dbraw/zinc/50/53/05/554505305.db2.gz GCCXTNKNTDPTJQ-SFTDATJTSA-N 2 0 616.720 0.926 40 0 KCABRP CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O ZINC000085427178 553681673 /nfs/dbraw/zinc/68/16/73/553681673.db2.gz UCWISUCKJRPWFZ-HFYXWKFHSA-N 2 0 706.955 0.071 40 0 in-vitro KCABRP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12 ZINC000085603535 553685076 /nfs/dbraw/zinc/68/50/76/553685076.db2.gz RACPARIFVUIBCA-OPXMRZJTSA-N 2 0 692.778 0.851 40 0 KCABRP Cn1cc[n+](P2([n+]3ccn(C)c3)=NP([n+]3ccn(C)c3)([n+]3ccn(C)c3)=NP([n+]3ccn(C)c3)([n+]3ccn(C)c3)=N2)c1 ZINC000104822901 571386607 /nfs/dbraw/zinc/38/66/07/571386607.db2.gz QMVBMFNMISTBFT-UHFFFAOYSA-N 6 0 627.579 0.884 40 0 KCABRP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)OC(C)(C)C)ccc12 ZINC000150340486 571457887 /nfs/dbraw/zinc/45/78/87/571457887.db2.gz KAOILQBHONVZOC-PMACEKPBSA-N 2 0 644.734 0.061 40 0 KCABRP COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc2ccccc2)cc2ccccc21 ZINC000150340748 571457960 /nfs/dbraw/zinc/45/79/60/571457960.db2.gz SEJXGOQNWOPDQZ-AWCRTANDSA-N 3 0 775.916 0.841 40 0 KCABRP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000150372279 571466013 /nfs/dbraw/zinc/46/60/13/571466013.db2.gz XIGYVHAASVGIGA-XDIGFQIYSA-N 2 0 761.950 0.188 40 0 KCABRP Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCCn3c(N4CC[NH+](Cc5ccccc5)CC4)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000157199752 571529488 /nfs/dbraw/zinc/52/94/88/571529488.db2.gz TZWDJJGDBREYLB-UHFFFAOYSA-N 2 0 720.839 0.895 40 0 KCABRP CC(C)([NH3+])C(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000163335400 571535256 /nfs/dbraw/zinc/53/52/56/571535256.db2.gz ZTQSJWKZYQJWLP-LIRVCHIBSA-N 2 0 711.868 0.787 40 0 KCABRP CC(C)([NH3+])C(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000163335525 571535363 /nfs/dbraw/zinc/53/53/63/571535363.db2.gz ZTQSJWKZYQJWLP-GCIGRYLYSA-N 2 0 711.868 0.787 40 0 KCABRP CC(C)([NH3+])C(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000163335645 571535280 /nfs/dbraw/zinc/53/52/80/571535280.db2.gz ZTQSJWKZYQJWLP-XDIGFQIYSA-N 2 0 711.868 0.787 40 0 KCABRP CC(C)([NH3+])C(=O)N[C@H](C[C@H]1C=NC=N1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000163335734 571535368 /nfs/dbraw/zinc/53/53/68/571535368.db2.gz ZTQSJWKZYQJWLP-QEUNAIBPSA-N 2 0 711.868 0.787 40 0 KCABRP CC(C)([NH3+])C(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000197465385 571564240 /nfs/dbraw/zinc/56/42/40/571564240.db2.gz ZTQSJWKZYQJWLP-BQCXQQNKSA-N 2 0 711.868 0.787 40 0 KCABRP CC(C)([NH3+])C(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000197465396 571564249 /nfs/dbraw/zinc/56/42/49/571564249.db2.gz ZTQSJWKZYQJWLP-GLZVIBFHSA-N 2 0 711.868 0.787 40 0 KCABRP COC(=O)c1cc(CN2CCN(C(N)=[NH2+])CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(N)=[NH2+])cc3)CC2)c1 ZINC000205876820 571571980 /nfs/dbraw/zinc/57/19/80/571571980.db2.gz IBVRETRIDAQSEM-UHFFFAOYSA-N 2 0 534.621 0.367 40 0 KCABRP O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225444058 571814871 /nfs/dbraw/zinc/81/48/71/571814871.db2.gz IQMRMAFESHSPSA-QBCYUDNPSA-N 2 0 592.684 0.779 40 0 KCABRP C[C@]1(O)CC2(CCN(C(=O)[C@@H]([NH3+])CCCC[NH3+])CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257297745 572315617 /nfs/dbraw/zinc/31/56/17/572315617.db2.gz RIQRDRLWEMVUCH-DOXZYTNZSA-N 2 0 502.410 0.241 40 0 KCABRP C[C@]1(O)CC2(CCN(C(=O)[C@H]([NH3+])CCCC[NH3+])CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257297746 572315644 /nfs/dbraw/zinc/31/56/44/572315644.db2.gz RIQRDRLWEMVUCH-VCBZYWHSSA-N 2 0 502.410 0.241 40 0 KCABRP CC[NH+](CC)CCCN(CC(=O)CN(CCC[NH+](CC)CC)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000575420877 1066233476 /nfs/dbraw/zinc/23/34/76/1066233476.db2.gz FGTSEDAMHVCWLD-DNQXCXABSA-N 2 0 550.832 0.998 40 0 KCABRP CC[NH+](CC)CCCN(CC(=O)CN(CCC[NH+](CC)CC)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000575420880 1066233608 /nfs/dbraw/zinc/23/36/08/1066233608.db2.gz FGTSEDAMHVCWLD-PSWAGMNNSA-N 2 0 550.832 0.998 40 0 KCABRP CC[NH+](CC)CCCN(CC(=O)CN(CCC[NH+](CC)CC)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000575420881 1066233212 /nfs/dbraw/zinc/23/32/12/1066233212.db2.gz FGTSEDAMHVCWLD-ZEQRLZLVSA-N 2 0 550.832 0.998 40 0 KCABRP C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H](OC)[C@H]1CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000585293775 1066206021 /nfs/dbraw/zinc/20/60/21/1066206021.db2.gz MAFMMPOCZLHUTI-QWDLEPIUSA-N 2 0 632.807 0.050 40 0 KCABRP COC(=O)c1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccccc2)cc(C(=O)OC)c1 ZINC000644163863 1066281574 /nfs/dbraw/zinc/28/15/74/1066281574.db2.gz MTDNEJOEDDAAQY-HJOGWXRNSA-N 2 0 609.684 0.507 40 0 KCABRP COC(=O)c1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccccc2)cc(C(=O)OC)c1 ZINC000644163864 1066281599 /nfs/dbraw/zinc/28/15/99/1066281599.db2.gz MTDNEJOEDDAAQY-KMDXXIMOSA-N 2 0 609.684 0.507 40 0 KCABRP CCCC[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000644163914 1066281620 /nfs/dbraw/zinc/28/16/20/1066281620.db2.gz QQBQWNIRLRQILS-GYUKIKGESA-N 2 0 619.771 0.674 40 0 KCABRP CCCC[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000644163915 1066281487 /nfs/dbraw/zinc/28/14/87/1066281487.db2.gz QQBQWNIRLRQILS-INVSNAKLSA-N 2 0 619.771 0.674 40 0 KCABRP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12 ZINC000644163960 1066281976 /nfs/dbraw/zinc/28/19/76/1066281976.db2.gz RACPARIFVUIBCA-KSNOWIBYSA-N 2 0 692.778 0.851 40 0 KCABRP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000644164314 1066281950 /nfs/dbraw/zinc/28/19/50/1066281950.db2.gz XIGYVHAASVGIGA-KQLGDFJMSA-N 2 0 761.950 0.188 40 0 KCABRP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000644164315 1066282172 /nfs/dbraw/zinc/28/21/72/1066282172.db2.gz XIGYVHAASVGIGA-LIRVCHIBSA-N 2 0 761.950 0.188 40 0 KCABRP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000644164316 1066203426 /nfs/dbraw/zinc/20/34/26/1066203426.db2.gz XIGYVHAASVGIGA-MQSWGENCSA-N 2 0 761.950 0.188 40 0 KCABRP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000644164317 1066203379 /nfs/dbraw/zinc/20/33/79/1066203379.db2.gz XIGYVHAASVGIGA-VJLURNNQSA-N 2 0 761.950 0.188 40 0 KCABRP CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC001350724245 1066285832 /nfs/dbraw/zinc/28/58/32/1066285832.db2.gz ZLZHWGKOVVXMPW-CQJMVLFOSA-N 2 0 796.849 0.413 40 0 KCABRP