smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=[NH2+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000008618619	553102983	/nfs/dbraw/zinc/10/29/83/553102983.db2.gz	BLLIIPIJZPKUEG-CRCTYOFUSA-N	2	2	526.542	1.214	40	10	in-vitro	KDCBLP
COc1cc([C@@H](O)[C@@H](O)c2cc(C[NH+]3CCOCC3)c(O)c(OC)c2)cc(C[NH+]2CCOCC2)c1O	ZINC000017314101	553593085	/nfs/dbraw/zinc/59/30/85/553593085.db2.gz	KXGOXFFKVYMQCB-WMPKNSHKSA-N	2	2	504.580	1.546	40	10		KDCBLP
COc1cc([C@H](O)[C@@H](O)c2cc(C[NH+]3CCOCC3)c(O)c(OC)c2)cc(C[NH+]2CCOCC2)c1O	ZINC000031637375	553861500	/nfs/dbraw/zinc/86/15/00/553861500.db2.gz	KXGOXFFKVYMQCB-UIOOFZCWSA-N	2	2	504.580	1.546	40	10		KDCBLP
COc1cc([C@@H](O)[C@H](O)c2cc(C[NH+]3CCOCC3)c(O)c(OC)c2)cc(C[NH+]2CCOCC2)c1O	ZINC000031637380	553861527	/nfs/dbraw/zinc/86/15/27/553861527.db2.gz	KXGOXFFKVYMQCB-CLJLJLNGSA-N	2	2	504.580	1.546	40	10		KDCBLP
COc1cccc2c1C(=[NH2+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000033918084	553976608	/nfs/dbraw/zinc/97/66/08/553976608.db2.gz	BLLIIPIJZPKUEG-GQCOWZTCSA-N	2	2	526.542	1.214	40	10	in-vitro	KDCBLP
C[NH+](C)CCNC(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O	ZINC000067878856	554534411	/nfs/dbraw/zinc/53/44/11/554534411.db2.gz	QQLUGKBSNJYMJC-VXKWHMMOSA-N	2	2	501.672	1.318	40	10		KDCBLP
COCC[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccc(N4CCOCC4)cc2C[NH2+]CC3=O)CC1	ZINC000072320698	553647858	/nfs/dbraw/zinc/64/78/58/553647858.db2.gz	OHLFLSQUBNLHMJ-DQEYMECFSA-N	2	2	557.736	1.431	40	10		KDCBLP
COC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1C[NH2+]CC2=O	ZINC000100035154	554187959	/nfs/dbraw/zinc/18/79/59/554187959.db2.gz	QILBLIUSTIBAMI-AUHRLHRGSA-N	2	2	525.694	1.627	40	10		KDCBLP
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1C[NH2+]CC2=O)NCc1ccccn1	ZINC000100035161	554187970	/nfs/dbraw/zinc/18/79/70/554187970.db2.gz	HXSOECQTAZLHEN-OBDFOFBVSA-N	2	2	518.662	1.701	40	10		KDCBLP
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1C[NH2+]CC2=O)NCc1cccnc1	ZINC000100035166	554187947	/nfs/dbraw/zinc/18/79/47/554187947.db2.gz	NJHMIFJYENCFAT-REPBSQRQSA-N	2	2	518.662	1.701	40	10		KDCBLP
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1C[NH2+]CC2=O)NCc1ccncc1	ZINC000100035173	554188014	/nfs/dbraw/zinc/18/80/14/554188014.db2.gz	ZIVAJLRJZDDULB-DRYSHGSZSA-N	2	2	518.662	1.701	40	10		KDCBLP
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NCCC[NH+]3CCOCC3)C2=O)SC1=S)NCCC[NH+]1CCOCC1	ZINC000150406958	571480043	/nfs/dbraw/zinc/48/00/43/571480043.db2.gz	KAPVXJYOJIYUOF-WCWDXBQESA-N	2	2	686.948	1.156	40	10		KDCBLP
C[NH+]1CCN(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)NN4CC[NH+](C)CC4)C3=O)SC2=S)CC1	ZINC000150456687	571504689	/nfs/dbraw/zinc/50/46/89/571504689.db2.gz	BKMLXBPKILYYCI-WCWDXBQESA-N	2	2	684.980	1.597	40	10		KDCBLP
COC[C@@H]1CCCN1c1ccc2c(c1)C[NH2+]CC(=O)N1CC[C@@H](CC(=O)NCC[NH+](C)C)[C@@H](C=CCO2)C1	ZINC000958317598	1066406588	/nfs/dbraw/zinc/40/65/88/1066406588.db2.gz	GAPQUHUDWVFKHO-FXSPECFOSA-N	2	2	527.710	1.873	40	10		KDCBLP
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1C[NH2+]CC2=O)NCc1ccccn1	ZINC000958317602	1066406612	/nfs/dbraw/zinc/40/66/12/1066406612.db2.gz	HXSOECQTAZLHEN-GOTSBHOMSA-N	2	2	518.662	1.701	40	10		KDCBLP
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1C[NH2+]CC2=O)NCc1cccnc1	ZINC000958317619	1066406825	/nfs/dbraw/zinc/40/68/25/1066406825.db2.gz	NJHMIFJYENCFAT-ZEQRLZLVSA-N	2	2	518.662	1.701	40	10		KDCBLP
COC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1C[NH2+]CC2=O	ZINC000958317625	1066406769	/nfs/dbraw/zinc/40/67/69/1066406769.db2.gz	QILBLIUSTIBAMI-JCYRPKCISA-N	2	2	525.694	1.627	40	10		KDCBLP
CN(CC[NH+](C)C)c1ccc2c(c1)C[NH2+]CC(=O)N1CC[C@@H](CC(=O)NCCN3CCOCC3)[C@@H](C=CCO2)C1	ZINC000958317634	1066407677	/nfs/dbraw/zinc/40/76/77/1066407677.db2.gz	XQXDOYMLSYYWHT-DQEYMECFSA-N	2	2	556.752	1.026	40	10		KDCBLP
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CC[NH2+]CC3)cc1C[NH2+]CC2=O)NCc1ccncc1	ZINC000958317638	1066407746	/nfs/dbraw/zinc/40/77/46/1066407746.db2.gz	ZIVAJLRJZDDULB-ZEQRLZLVSA-N	2	2	518.662	1.701	40	10		KDCBLP