smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O[P@](=O)([O-])O	ZINC000003920020	552422260	/nfs/dbraw/zinc/42/22/60/552422260.db2.gz	LIQODXNTTZAGID-OCBXBXKTSA-N	-1	2	668.541	1.105	50	0	in-man	KDAALM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O[P@@](=O)([O-])O	ZINC000003920020	552422259	/nfs/dbraw/zinc/42/22/59/552422259.db2.gz	LIQODXNTTZAGID-OCBXBXKTSA-N	-1	2	668.541	1.105	50	0	in-man	KDAALM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)NCC[NH+]1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1	ZINC000008791511	553147038	/nfs/dbraw/zinc/14/70/38/553147038.db2.gz	YHOKQRGLHNWHOM-YADHBBJMSA-N	-1	2	511.579	1.005	50	0	biogenic	KDAALM
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC	ZINC000012541442	553389516	/nfs/dbraw/zinc/38/95/16/553389516.db2.gz	DISQGWYSYWAQLM-VOTSOKGWSA-N	-1	2	512.562	1.623	50	0		KDAALM
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC	ZINC000034895489	1066405316	/nfs/dbraw/zinc/40/53/16/1066405316.db2.gz	DISQGWYSYWAQLM-SREVYHEPSA-N	-1	2	512.562	1.623	50	0		KDAALM
CC(C)=C(C(=O)[O-])N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1S(=O)(=O)CC(=O)c1ccccc1	ZINC000044123696	554301313	/nfs/dbraw/zinc/30/13/13/554301313.db2.gz	XQKYYXJOBOVJJL-NFBKMPQASA-N	-1	2	500.529	1.395	50	0		KDAALM
CC(C)=C(C(=O)[O-])N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@@H]1S(=O)(=O)CC(=O)c1ccccc1	ZINC000044123702	554301229	/nfs/dbraw/zinc/30/12/29/554301229.db2.gz	XQKYYXJOBOVJJL-OFNKIYASSA-N	-1	2	500.529	1.395	50	0		KDAALM
CC(C)=C(C(=O)[O-])N1C(=O)[C@H](NC(=O)COc2ccccc2)[C@H]1S(=O)(=O)CC(=O)c1ccccc1	ZINC000044123707	554301245	/nfs/dbraw/zinc/30/12/45/554301245.db2.gz	XQKYYXJOBOVJJL-NZQKXSOJSA-N	-1	2	500.529	1.395	50	0		KDAALM
CC(C)=C(C(=O)[O-])N1C(=O)[C@H](NC(=O)COc2ccccc2)[C@@H]1S(=O)(=O)CC(=O)c1ccccc1	ZINC000044123712	554301288	/nfs/dbraw/zinc/30/12/88/554301288.db2.gz	XQKYYXJOBOVJJL-REWPJTCUSA-N	-1	2	500.529	1.395	50	0		KDAALM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000097943363	553768506	/nfs/dbraw/zinc/76/85/06/553768506.db2.gz	HULKIXRFKRCRHD-ZJZGAYNASA-N	-1	2	765.699	1.061	50	0	in-vitro	KDAALM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000097943363	553768503	/nfs/dbraw/zinc/76/85/03/553768503.db2.gz	HULKIXRFKRCRHD-ZJZGAYNASA-N	-1	2	765.699	1.061	50	0	in-vitro	KDAALM
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1OC	ZINC000097980948	553991209	/nfs/dbraw/zinc/99/12/09/553991209.db2.gz	URGZLJZNKGFZQN-FNORWQNLSA-N	-1	2	526.589	1.932	50	0		KDAALM
COc1ccc(-n2c(=O)[nH]c(=O)c(C(c3ccncc3)[C@@H]3C(=O)N=C([O-])N(c4ccc(OC)cc4)C3=O)c2O)cc1	ZINC000100218397	554251216	/nfs/dbraw/zinc/25/12/16/554251216.db2.gz	QWUODEQDUJXXOL-FGZHOGPDSA-N	-1	2	557.519	1.981	50	0		KDAALM
COc1ccc(-n2c(=O)[nH]c(=O)c(C(c3ccncc3)[C@H]3C(=O)N=C([O-])N(c4ccc(OC)cc4)C3=O)c2O)cc1	ZINC000100218403	554251453	/nfs/dbraw/zinc/25/14/53/554251453.db2.gz	QWUODEQDUJXXOL-VXKWHMMOSA-N	-1	2	557.519	1.981	50	0		KDAALM
Cc1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1	ZINC000101291076	554708266	/nfs/dbraw/zinc/70/82/66/554708266.db2.gz	WHLZJUKYBZYZPX-YJBOKZPZSA-N	-1	2	523.527	1.481	50	0		KDAALM
Cc1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c(O)[nH]c(=O)[nH]c2=O)cc1	ZINC000101291083	554708261	/nfs/dbraw/zinc/70/82/61/554708261.db2.gz	WHLZJUKYBZYZPX-QAPCUYQASA-N	-1	2	523.527	1.481	50	0		KDAALM
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1OC	ZINC000102972529	1066222900	/nfs/dbraw/zinc/22/29/00/1066222900.db2.gz	URGZLJZNKGFZQN-ALCCZGGFSA-N	-1	2	526.589	1.932	50	0		KDAALM
Cc1ccc(S(=O)(=O)[N-]C(=S)N2CCOCCOCCN(C(=S)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1	ZINC000150406685	571479827	/nfs/dbraw/zinc/47/98/27/571479827.db2.gz	QZZDWGDCRMSOMB-UHFFFAOYSA-N	-1	2	688.916	1.814	50	0		KDAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCC[C@H](C(=O)NCCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)[O-])C1	ZINC000150457229	571504796	/nfs/dbraw/zinc/50/47/96/571504796.db2.gz	NRIJKQSEBRDWGM-CUBQBAPOSA-N	-1	2	754.237	1.963	50	0		KDAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCC[C@@H](C(=O)NCCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)[O-])C1	ZINC000150457235	571504747	/nfs/dbraw/zinc/50/47/47/571504747.db2.gz	NRIJKQSEBRDWGM-YWEHKCAJSA-N	-1	2	754.237	1.963	50	0		KDAALM
O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(OC(=O)C[C@H]4SC(=O)NC4=O)cc3)[C@@H]2C1=O	ZINC000245225848	572203070	/nfs/dbraw/zinc/20/30/70/572203070.db2.gz	UHDMFVBATFETCL-CSSZUAEPSA-N	-1	2	615.667	1.641	50	0		KDAALM
O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(OC(=O)C[C@H]4SC(=O)NC4=O)cc3)[C@@H]2C1=O	ZINC000245225849	572203033	/nfs/dbraw/zinc/20/30/33/572203033.db2.gz	UHDMFVBATFETCL-QIPRKJAZSA-N	-1	2	615.667	1.641	50	0		KDAALM
O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(OC(=O)C[C@@H]4SC(=O)NC4=O)cc3)[C@@H]2C1=O	ZINC000245225850	572203045	/nfs/dbraw/zinc/20/30/45/572203045.db2.gz	UHDMFVBATFETCL-VBUFIWHOSA-N	-1	2	615.667	1.641	50	0		KDAALM
O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(OC(=O)C[C@@H]4SC(=O)NC4=O)cc3)[C@@H]2C1=O	ZINC000245225851	572203003	/nfs/dbraw/zinc/20/30/03/572203003.db2.gz	UHDMFVBATFETCL-ZKPGQUKFSA-N	-1	2	615.667	1.641	50	0		KDAALM
O=C([O-])C[C@H]1SC(=NN=Cc2cc(I)cc(I)c2O)NC1=O	ZINC000252625284	572270391	/nfs/dbraw/zinc/27/03/91/572270391.db2.gz	QGQHTEYLYYRLSD-MRVPVSSYSA-N	-1	2	545.096	1.998	50	0		KDAALM
O=C([O-])C[C@@H]1SC(=NN=Cc2cc(I)cc(I)c2O)NC1=O	ZINC000252625285	572270363	/nfs/dbraw/zinc/27/03/63/572270363.db2.gz	QGQHTEYLYYRLSD-QMMMGPOBSA-N	-1	2	545.096	1.998	50	0		KDAALM