smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2c(cc1OC)C(=O)[C@](CC1CC[NH2+]CC1)([C@@H](O)C1CC[NH+](Cc3ccccc3)CC1)C2	ZINC000077312522	569706024	/nfs/dbraw/zinc/70/60/24/569706024.db2.gz	ZXDPWBKVSOSHTJ-JDXGNMNLSA-N	2	0	492.660	4.092	10	0	in-vitro	JIAERP
CCOc1cc(C[N@@H+]2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1OC	ZINC000014994571	520695657	/nfs/dbraw/zinc/69/56/57/520695657.db2.gz	LPEKYNSTAIVZIT-OAQYLSRUSA-N	2	0	456.656	4.451	10	0		JIAERP
CCC[C@H]([NH2+][C@@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1	ZINC000034662761	563114530	/nfs/dbraw/zinc/11/45/30/563114530.db2.gz	KSECKJGIGTVRJF-OFNKIYASSA-N	2	0	473.612	4.247	10	0		JIAERP
COc1cc2c(cc1OC)C(=O)[C@@](CC1CC[NH2+]CC1)([C@@H](O)C1CC[NH+](Cc3ccccc3)CC1)C2	ZINC000077312517	569706027	/nfs/dbraw/zinc/70/60/27/569706027.db2.gz	ZXDPWBKVSOSHTJ-MFMCTBQISA-N	2	0	492.660	4.092	10	0	in-vitro	JIAERP
Cc1ccc(-n2ncc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)c2C2CC[NH2+]CC2)c(C)c1	ZINC000021151333	195282666	/nfs/dbraw/zinc/28/26/66/195282666.db2.gz	GBUZJKZLUARMJO-UHFFFAOYSA-N	2	0	471.649	4.134	10	0		JIAERP
C[NH+](C)CCCOc1ccc(C[N@@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1	ZINC000003964101	562931166	/nfs/dbraw/zinc/93/11/66/562931166.db2.gz	AMSSIFVGNFEEFU-IBGZPJMESA-N	2	0	450.410	4.328	10	0	in-vitro	JIAERP
COc1cc(/C=C/C[N@@H+]2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1O	ZINC000014972391	521940577	/nfs/dbraw/zinc/94/05/77/521940577.db2.gz	KQMVEDRZWQSXFS-LWQICCLCSA-N	2	0	454.640	4.272	10	0		JIAERP
Cc1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c(C2CC[NH+](Cc3ccccn3)CC2)n1	ZINC000034725990	569652806	/nfs/dbraw/zinc/65/28/06/569652806.db2.gz	YRCDUAINQLXHJT-UHFFFAOYSA-N	2	0	461.654	4.255	10	0		JIAERP
COc1cc2c(cc1OC)C(=O)[C@](CC1CC[NH2+]CC1)([C@H](O)C1CC[NH+](Cc3ccccc3)CC1)C2	ZINC000077312515	569705957	/nfs/dbraw/zinc/70/59/57/569705957.db2.gz	ZXDPWBKVSOSHTJ-DGPALRBDSA-N	2	0	492.660	4.092	10	0	in-vitro	JIAERP
COc1cc(OC)c(OC)cc1C[N@@H+]1CCC[C@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1	ZINC000011965520	555871594	/nfs/dbraw/zinc/87/15/94/555871594.db2.gz	VZYHRZLTRBBUIS-IBGZPJMESA-N	2	0	472.655	4.070	10	0		JIAERP
CCOc1cc(C[N@@H+]2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1OC	ZINC000014994573	520700900	/nfs/dbraw/zinc/70/09/00/520700900.db2.gz	LPEKYNSTAIVZIT-NRFANRHFSA-N	2	0	456.656	4.451	10	0		JIAERP
Cc1ccc(C)c(C[NH+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)c1	ZINC000012078814	562959136	/nfs/dbraw/zinc/95/91/36/562959136.db2.gz	UCQBFTSFLVWTJM-RDGATRHJSA-N	2	0	477.678	4.079	10	0		JIAERP
C[NH+]1CCCN(CCCCN2CCC[N@@H+](C)[C@H](c3ccccc3)CC2=O)C(=O)C[C@H]1c1ccccc1	ZINC000004098787	560196165	/nfs/dbraw/zinc/19/61/65/560196165.db2.gz	LNCIXDIFZNXBDP-NSOVKSMOSA-N	2	0	490.692	4.358	10	0	in-vitro	JIAERP
COc1cc(OC)c(OC)cc1C[N@@H+]1CCC[C@@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1	ZINC000011965512	555871645	/nfs/dbraw/zinc/87/16/45/555871645.db2.gz	VZYHRZLTRBBUIS-LJQANCHMSA-N	2	0	472.655	4.070	10	0		JIAERP
CCC[C@H]([NH2+][C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1	ZINC000034662763	563114547	/nfs/dbraw/zinc/11/45/47/563114547.db2.gz	KSECKJGIGTVRJF-REWPJTCUSA-N	2	0	473.612	4.247	10	0		JIAERP
COc1cc(/C=C/C[N@@H+]2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1O	ZINC000014972387	521940314	/nfs/dbraw/zinc/94/03/14/521940314.db2.gz	KQMVEDRZWQSXFS-KOXUSJRISA-N	2	0	454.640	4.272	10	0		JIAERP
COc1cc2c(cc1OC)C(=O)[C@@](CC1CC[NH2+]CC1)([C@H](O)C1CC[NH+](Cc3ccccc3)CC1)C2	ZINC000077312511	569705953	/nfs/dbraw/zinc/70/59/53/569705953.db2.gz	ZXDPWBKVSOSHTJ-PQHLKRTFSA-N	2	0	492.660	4.092	10	0	in-vitro	JIAERP
CSc1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)c1	ZINC000020599564	555841261	/nfs/dbraw/zinc/84/12/61/555841261.db2.gz	SPSWNHGMOQTMIX-JYFHCDHNSA-N	2	0	466.695	4.265	10	0		JIAERP