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)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH3+])cc1	ZINC000028823368	563081657	/nfs/dbraw/zinc/08/16/57/563081657.db2.gz	KVRQWUWJYMIXAY-UHFFFAOYSA-N	2	2	491.680	5.866	10	0		JKAELP
Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCCn2cc[nH+]c2)c(Cl)c1	ZINC000010314025	555679138	/nfs/dbraw/zinc/67/91/38/555679138.db2.gz	BMIKWNVLEOKGCD-UHFFFAOYSA-N	2	2	469.210	5.711	10	0		JKAELP
Cc1ccc(NC(=O)CC[C@H]2C[N@H+](CC(C)C)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1	ZINC000012190941	555938161	/nfs/dbraw/zinc/93/81/61/555938161.db2.gz	SQVGOTYSJKQHOI-RPLLCQBOSA-N	2	2	480.672	5.022	10	0		JKAELP
Cc1ccc(NC(=O)CC[C@H]2C[N@@H+](CC(C)C)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1	ZINC000012190941	555938164	/nfs/dbraw/zinc/93/81/64/555938164.db2.gz	SQVGOTYSJKQHOI-RPLLCQBOSA-N	2	2	480.672	5.022	10	0		JKAELP
COc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccccc1Cl	ZINC000010313992	555679161	/nfs/dbraw/zinc/67/91/61/555679161.db2.gz	BUUWBODTCCSASF-UHFFFAOYSA-N	2	2	464.791	5.067	10	0		JKAELP
COc1ccc2c(c1)nc(SCc1[nH+]cc(C)c(OC)c1C)n2Cc1[nH+]cc(C)c(OC)c1C	ZINC000077302290	569705741	/nfs/dbraw/zinc/70/57/41/569705741.db2.gz	JXYBCOHKOMSIIU-UHFFFAOYSA-N	2	2	478.618	5.426	10	0	in-vitro	JKAELP
COCC(=O)O[C@]1(CC[N@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2ccc(F)cc2[C@@H]1C(C)C	ZINC000077311405	569705907	/nfs/dbraw/zinc/70/59/07/569705907.db2.gz	XALMHZNTIMMZMI-VMPREFPWSA-N	2	2	495.639	5.271	10	0	in-vitro	JKAELP
COCC(=O)O[C@]1(CC[N@@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2ccc(F)cc2[C@@H]1C(C)C	ZINC000077311405	569705908	/nfs/dbraw/zinc/70/59/08/569705908.db2.gz	XALMHZNTIMMZMI-VMPREFPWSA-N	2	2	495.639	5.271	10	0	in-vitro	JKAELP
CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccccc1Cl	ZINC000010314023	555679122	/nfs/dbraw/zinc/67/91/22/555679122.db2.gz	WJZBKFBYXSRTIP-UHFFFAOYSA-N	2	2	478.818	5.457	10	0		JKAELP
CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccc(C)cc1	ZINC000010314126	555679167	/nfs/dbraw/zinc/67/91/67/555679167.db2.gz	OQBIKCKHDFDPCD-UHFFFAOYSA-N	2	2	458.400	5.112	10	0		JKAELP
CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccc(Cl)cc1	ZINC000010314020	555679222	/nfs/dbraw/zinc/67/92/22/555679222.db2.gz	GOHHGUIFKGQBPD-UHFFFAOYSA-N	2	2	478.818	5.457	10	0		JKAELP
CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl	ZINC000010314038	555679154	/nfs/dbraw/zinc/67/91/54/555679154.db2.gz	MMYMBPYBRVTPIA-UHFFFAOYSA-N	2	2	468.812	6.001	10	0		JKAELP
CC(=O)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CC[NH3+])cc1	ZINC000028823369	563081665	/nfs/dbraw/zinc/08/16/65/563081665.db2.gz	BNFKENPVUSAVOM-UHFFFAOYSA-N	2	2	477.653	5.476	10	0		JKAELP
COc1ccc(C[NH2+]C[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1	ZINC000035415838	569692077	/nfs/dbraw/zinc/69/20/77/569692077.db2.gz	JMJWFOVMJHVKDK-YIOBJHAYSA-N	2	2	466.629	5.217	10	0	biogenic	JKAELP
COc1ccc(C[NH2+]C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1	ZINC000035415838	569692079	/nfs/dbraw/zinc/69/20/79/569692079.db2.gz	JMJWFOVMJHVKDK-YIOBJHAYSA-N	2	2	466.629	5.217	10	0	biogenic	JKAELP
COc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccc(Cl)cc1Cl	ZINC000010313993	555679183	/nfs/dbraw/zinc/67/91/83/555679183.db2.gz	WOTLWKOGQTXDNN-UHFFFAOYSA-N	2	2	499.236	5.720	10	0		JKAELP
COc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Cl)c1OCc1ccc(Cl)cc1Cl	ZINC000010314044	555679257	/nfs/dbraw/zinc/67/92/57/555679257.db2.gz	FQZCYTWBWJDGQU-UHFFFAOYSA-N	2	2	454.785	5.611	10	0		JKAELP
COc1ccc(C(C)C)cc1C[NH2+][C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1	ZINC000040664618	563147386	/nfs/dbraw/zinc/14/73/86/563147386.db2.gz	XPNMCDYOYIKVGB-CONSDPRKSA-N	2	2	454.658	6.203	10	0	in-man	JKAELP
COc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccc(Cl)cc1	ZINC000010313991	555679251	/nfs/dbraw/zinc/67/92/51/555679251.db2.gz	RFCVIZSKYWQTFF-UHFFFAOYSA-N	2	2	464.791	5.067	10	0		JKAELP
CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000004098078	560195193	/nfs/dbraw/zinc/19/51/93/560195193.db2.gz	MBYXEBXZARTUSS-HMHJJOSWSA-N	2	2	476.617	5.457	10	0	in-vitro	JKAELP
CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccsc1)C(C)C	ZINC000034836824	569665939	/nfs/dbraw/zinc/66/59/39/569665939.db2.gz	XCAKMFAKLRFDIR-UHFFFAOYSA-N	2	2	451.684	5.049	10	0		JKAELP
CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccsc1)C(C)C	ZINC000034836824	569665940	/nfs/dbraw/zinc/66/59/40/569665940.db2.gz	XCAKMFAKLRFDIR-UHFFFAOYSA-N	2	2	451.684	5.049	10	0		JKAELP