smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCNC(=O)CC[C@H]1C[N@@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1	ZINC000299780786	568757185	/nfs/dbraw/zinc/75/71/85/568757185.db2.gz	BGFDEHLJZISOPQ-RBBKRZOGSA-N	2	1	437.028	2.321	10	0		IEAEMP
C[NH+](C)CCNC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1[NH+]1CCOCC1	ZINC000299780786	568757186	/nfs/dbraw/zinc/75/71/86/568757186.db2.gz	BGFDEHLJZISOPQ-RBBKRZOGSA-N	2	1	437.028	2.321	10	0		IEAEMP
CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)CN2CCC[NH+](C)CC2)c1	ZINC000039500077	569481618	/nfs/dbraw/zinc/48/16/18/569481618.db2.gz	PCBXPYROGDMXCO-QHCPKHFHSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)CN2CCC[N@H+](C)CC2)c1	ZINC000039500077	569481619	/nfs/dbraw/zinc/48/16/19/569481619.db2.gz	PCBXPYROGDMXCO-QHCPKHFHSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)CN2CCC[N@@H+](C)CC2)c1	ZINC000039500077	569481620	/nfs/dbraw/zinc/48/16/20/569481620.db2.gz	PCBXPYROGDMXCO-QHCPKHFHSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[N@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCCN(C)CC2)c1	ZINC000039500077	569481621	/nfs/dbraw/zinc/48/16/21/569481621.db2.gz	PCBXPYROGDMXCO-QHCPKHFHSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCCN(C)CC2)c1	ZINC000039500077	569481622	/nfs/dbraw/zinc/48/16/22/569481622.db2.gz	PCBXPYROGDMXCO-QHCPKHFHSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[N@@H+]2CCCN(C)CC2)c1	ZINC000039500077	569481623	/nfs/dbraw/zinc/48/16/23/569481623.db2.gz	PCBXPYROGDMXCO-QHCPKHFHSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC(C)(CO)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@H](O)[C@@H]([NH3+])CSc1ccccc1	ZINC000077271231	556998498	/nfs/dbraw/zinc/99/84/98/556998498.db2.gz	RPJUAXSSRMFQEF-ITEKTMBMSA-N	2	1	449.661	2.235	10	0	in-vitro	IEAEMP
CC(C)(CO)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@H](O)[C@@H]([NH3+])CSc1ccccc1	ZINC000077271231	556998501	/nfs/dbraw/zinc/99/85/01/556998501.db2.gz	RPJUAXSSRMFQEF-ITEKTMBMSA-N	2	1	449.661	2.235	10	0	in-vitro	IEAEMP
COc1ccc(C[N@@H+](C)Cc2ccc(F)cc2)cc1OC[C@H](O)CN1CC[NH+](C)CC1	ZINC000022919989	557047006	/nfs/dbraw/zinc/04/70/06/557047006.db2.gz	CFRSGMLFOVFGBR-JOCHJYFZSA-N	2	1	431.552	2.453	10	0		IEAEMP
COc1cc(C[N@@H+]2CCCN(C=O)CC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1	ZINC000012091623	557527690	/nfs/dbraw/zinc/52/76/90/557527690.db2.gz	BVOTYYWWAQDXFW-QFIPXVFZSA-N	2	1	433.593	2.365	10	0		IEAEMP
COc1cc(C[N@H+]2CCCN(C=O)CC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1	ZINC000012091623	557527692	/nfs/dbraw/zinc/52/76/92/557527692.db2.gz	BVOTYYWWAQDXFW-QFIPXVFZSA-N	2	1	433.593	2.365	10	0		IEAEMP
CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)CN2CCC[NH+](C)CC2)c1	ZINC000039500076	569481647	/nfs/dbraw/zinc/48/16/47/569481647.db2.gz	PCBXPYROGDMXCO-HSZRJFAPSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)CN2CCC[N@H+](C)CC2)c1	ZINC000039500076	569481648	/nfs/dbraw/zinc/48/16/48/569481648.db2.gz	PCBXPYROGDMXCO-HSZRJFAPSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)CN2CCC[N@@H+](C)CC2)c1	ZINC000039500076	569481649	/nfs/dbraw/zinc/48/16/49/569481649.db2.gz	PCBXPYROGDMXCO-HSZRJFAPSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[N@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCCN(C)CC2)c1	ZINC000039500076	569481650	/nfs/dbraw/zinc/48/16/50/569481650.db2.gz	PCBXPYROGDMXCO-HSZRJFAPSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCCN(C)CC2)c1	ZINC000039500076	569481651	/nfs/dbraw/zinc/48/16/51/569481651.db2.gz	PCBXPYROGDMXCO-HSZRJFAPSA-N	2	1	442.604	2.490	10	0		IEAEMP
CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[N@@H+]2CCCN(C)CC2)c1	ZINC000039500076	569481652	/nfs/dbraw/zinc/48/16/52/569481652.db2.gz	PCBXPYROGDMXCO-HSZRJFAPSA-N	2	1	442.604	2.490	10	0		IEAEMP
COc1cc(C[N@@H+]2CCCN(C=O)CC2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1	ZINC000012091628	522373864	/nfs/dbraw/zinc/37/38/64/522373864.db2.gz	BVOTYYWWAQDXFW-JOCHJYFZSA-N	2	1	433.593	2.365	10	0		IEAEMP
COc1cc(C[N@H+]2CCCN(C=O)CC2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1	ZINC000012091628	522373871	/nfs/dbraw/zinc/37/38/71/522373871.db2.gz	BVOTYYWWAQDXFW-JOCHJYFZSA-N	2	1	433.593	2.365	10	0		IEAEMP
CN1C[C@H]([NH2+]C2CC[NH+](C)CC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	ZINC000096113506	291333122	/nfs/dbraw/zinc/33/31/22/291333122.db2.gz	ZMKGLHYUALOSBW-DYESRHJHSA-N	2	1	436.547	2.282	10	0	biogenic	IEAEMP
COc1ccc(C[N@@H+](C)Cc2ccc(F)cc2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1	ZINC000022919981	557046903	/nfs/dbraw/zinc/04/69/03/557046903.db2.gz	CFRSGMLFOVFGBR-QFIPXVFZSA-N	2	1	431.552	2.453	10	0		IEAEMP