smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C[C@H](C)[NH2+]C[C@H](Nc2cc([C@H](O)C[NH2+][C@@H](C)Cc3ccc(OC)cc3)ccc2O)c2ccc([O-])c(NC=O)c2)cc1	ZINC000077292797	553659907	/nfs/dbraw/zinc/65/99/07/553659907.db2.gz	XWHIFWOMBHPOAH-ARNJVWAHSA-N	1	3	642.797	5.312	10	0	in-vitro	KKAEHO
COc1ccc(C[C@@H](C)[NH2+]C[C@@H](Nc2cc([C@H](O)C[NH2+][C@@H](C)Cc3ccc(OC)cc3)ccc2O)c2ccc([O-])c(NC=O)c2)cc1	ZINC000077292807	553659923	/nfs/dbraw/zinc/65/99/23/553659923.db2.gz	XWHIFWOMBHPOAH-RUCVETSBSA-N	1	3	642.797	5.312	10	0	in-vitro	KKAEHO
COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(N[C@H](C[NH2+][C@@H](C)Cc3ccc(OC)cc3)c3ccc([O-])c(NC=O)c3)c2)cc1	ZINC000077292804	553659905	/nfs/dbraw/zinc/65/99/05/553659905.db2.gz	XWHIFWOMBHPOAH-DTCWLYPUSA-N	1	3	642.797	5.312	10	0	in-vitro	KKAEHO
O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CCN(C[C@@]34C[C@@H]3C=CCCCC[N@@H+]3[C@H]41)CCCC/C=C\CC2	ZINC000004769727	561695323	/nfs/dbraw/zinc/69/53/23/561695323.db2.gz	FUCSLKWLLSEMDQ-MGOZPMTQSA-N	1	3	548.775	6.856	10	0	in-vivo	KKAEHO
O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CCN(C[C@@]34C[C@@H]3C=CCCCC[N@H+]3[C@H]41)CCCC/C=C\CC2	ZINC000004769727	561695324	/nfs/dbraw/zinc/69/53/24/561695324.db2.gz	FUCSLKWLLSEMDQ-MGOZPMTQSA-N	1	3	548.775	6.856	10	0	in-vivo	KKAEHO
Cc1sc(-c2c(O)cn(C3CC[NH+](Cc4ccccc4)CC3)c2N)nc1-c1ccc(Br)cc1	ZINC000034784685	554004107	/nfs/dbraw/zinc/00/41/07/554004107.db2.gz	JFYLDBUZQJJJMH-UHFFFAOYSA-N	1	3	523.500	5.058	10	0		KKAEHO
COc1cccc(N2CCN(C(=O)CC[C@H]3C[N@H+](CC(c4ccccc4)c4ccccc4)CC[C@H]3N(C)C)CC2)c1	ZINC000102565163	554969688	/nfs/dbraw/zinc/96/96/88/554969688.db2.gz	OJLYNKKZVYEYPA-BFGHFXMOSA-N	1	3	554.779	5.208	10	0		KKAEHO
COc1cccc(N2CCN(C(=O)CC[C@H]3C[N@@H+](CC(c4ccccc4)c4ccccc4)CC[C@H]3N(C)C)CC2)c1	ZINC000102565163	554969690	/nfs/dbraw/zinc/96/96/90/554969690.db2.gz	OJLYNKKZVYEYPA-BFGHFXMOSA-N	1	3	554.779	5.208	10	0		KKAEHO
COc1cccc(N2CCN(C(=O)CC[C@H]3CN(CC(c4ccccc4)c4ccccc4)CC[C@H]3[NH+](C)C)CC2)c1	ZINC000102565163	554969692	/nfs/dbraw/zinc/96/96/92/554969692.db2.gz	OJLYNKKZVYEYPA-BFGHFXMOSA-N	1	3	554.779	5.208	10	0		KKAEHO
COc1ccc(C[C@@H](C)[NH2+]C[C@H](Nc2cc([C@H](O)C[NH2+][C@@H](C)Cc3ccc(OC)cc3)ccc2O)c2ccc([O-])c(NC=O)c2)cc1	ZINC000077292801	553659951	/nfs/dbraw/zinc/65/99/51/553659951.db2.gz	XWHIFWOMBHPOAH-UMIPBFATSA-N	1	3	642.797	5.312	10	0	in-vitro	KKAEHO
O[C@H](CNCCOc1ccccc1OCC[NH2+]C[C@@H](O)COc1cccc2[nH]c3ccccc3c21)COc1cccc2[nH]c3ccccc3c21	ZINC000077285409	553658201	/nfs/dbraw/zinc/65/82/01/553658201.db2.gz	ROANAWWLGXNTOE-VSGBNLITSA-N	1	3	674.798	5.772	10	0	in-vitro	KKAEHO
O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CCN(C[C@@]34C[C@H]3C=CCCCC[N@@H+]3[C@H]41)CCCC/C=C\CC2	ZINC000005741898	561697966	/nfs/dbraw/zinc/69/79/66/561697966.db2.gz	FUCSLKWLLSEMDQ-AKCFSLPDSA-N	1	3	548.775	6.856	10	0	in-vivo	KKAEHO
O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CCN(C[C@@]34C[C@H]3C=CCCCC[N@H+]3[C@H]41)CCCC/C=C\CC2	ZINC000005741898	561697967	/nfs/dbraw/zinc/69/79/67/561697967.db2.gz	FUCSLKWLLSEMDQ-AKCFSLPDSA-N	1	3	548.775	6.856	10	0	in-vivo	KKAEHO
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1	ZINC000042805235	554296878	/nfs/dbraw/zinc/29/68/78/554296878.db2.gz	UHYCXSGUNAWVBW-CZNDPXEESA-N	1	3	638.805	7.065	10	0	in-vivo	KKAEHO
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)cc1	ZINC000042805235	554296876	/nfs/dbraw/zinc/29/68/76/554296876.db2.gz	UHYCXSGUNAWVBW-CZNDPXEESA-N	1	3	638.805	7.065	10	0	in-vivo	KKAEHO
COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3	ZINC000030726955	562036079	/nfs/dbraw/zinc/03/60/79/562036079.db2.gz	HIQZXOFBXJICTD-IHLOFXLRSA-N	1	3	622.762	6.743	10	0	in-vitro	KKAEHO
COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3	ZINC000030726955	562036082	/nfs/dbraw/zinc/03/60/82/562036082.db2.gz	HIQZXOFBXJICTD-IHLOFXLRSA-N	1	3	622.762	6.743	10	0	in-vitro	KKAEHO
O[C@@H](CNCCOc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c21)COc1cccc2[nH]c3ccccc3c21	ZINC000077285406	553658214	/nfs/dbraw/zinc/65/82/14/553658214.db2.gz	ROANAWWLGXNTOE-NSOVKSMOSA-N	1	3	674.798	5.772	10	0	in-vitro	KKAEHO
CCN(CC)CCOc1ccc(C(C(=O)c2ccccc2)(c2ccccc2)c2ccc(OCC[NH+](CC)CC)cc2)cc1	ZINC000077273451	553657589	/nfs/dbraw/zinc/65/75/89/553657589.db2.gz	BAWQPDLWUDPCID-UHFFFAOYSA-N	1	3	578.797	7.345	10	0	in-vitro	KKAEHO
CCCCCCNCC(O)(C[NH2+]CCCCCC)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12	ZINC000048524041	554322054	/nfs/dbraw/zinc/32/20/54/554322054.db2.gz	KYWFGIRKEVRZFW-UHFFFAOYSA-N	1	3	524.193	7.699	10	0		KKAEHO
O[C@H](CNCCOc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c21)COc1cccc2[nH]c3ccccc3c21	ZINC000077285401	553658192	/nfs/dbraw/zinc/65/81/92/553658192.db2.gz	ROANAWWLGXNTOE-HNRBIFIRSA-N	1	3	674.798	5.772	10	0	in-vitro	KKAEHO
O[C@H](C[NH2+]CCOc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c21)COc1cccc2[nH]c3ccccc3c21	ZINC000077285401	553658193	/nfs/dbraw/zinc/65/81/93/553658193.db2.gz	ROANAWWLGXNTOE-HNRBIFIRSA-N	1	3	674.798	5.772	10	0	in-vitro	KKAEHO
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1Oc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)cc1	ZINC000044305583	562653521	/nfs/dbraw/zinc/65/35/21/562653521.db2.gz	UHYCXSGUNAWVBW-LQJZCPKCSA-N	1	3	638.805	7.065	10	0		KKAEHO
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1Oc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1	ZINC000044305583	562653522	/nfs/dbraw/zinc/65/35/22/562653522.db2.gz	UHYCXSGUNAWVBW-LQJZCPKCSA-N	1	3	638.805	7.065	10	0		KKAEHO
COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3OCc3ccccc3)cc1)N(C)CC2	ZINC000150340516	571457837	/nfs/dbraw/zinc/45/78/37/571457837.db2.gz	ZYMOBLBBSPPQBC-LJEWAXOPSA-N	1	3	714.903	8.636	10	0		KKAEHO
COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCc3ccccc3)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)c1)N(C)CC2	ZINC000150340516	571457838	/nfs/dbraw/zinc/45/78/38/571457838.db2.gz	ZYMOBLBBSPPQBC-LJEWAXOPSA-N	1	3	714.903	8.636	10	0		KKAEHO
COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCc3ccccc3)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc3)c1)N(C)CC2	ZINC000150340516	571457839	/nfs/dbraw/zinc/45/78/39/571457839.db2.gz	ZYMOBLBBSPPQBC-LJEWAXOPSA-N	1	3	714.903	8.636	10	0		KKAEHO