smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(-c3ccc(F)cc3)ccc1C#N)CC2	ZINC001164663863	719345950	/nfs/dbraw/zinc/34/59/50/719345950.db2.gz	OBWVBKPAHNNXPL-UHFFFAOYSA-N	1	2	492.602	5.454	20	30		JKEDLO
CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(-c3ccc(F)cc3)ccc1C#N)CC2	ZINC001164663863	719345954	/nfs/dbraw/zinc/34/59/54/719345954.db2.gz	OBWVBKPAHNNXPL-UHFFFAOYSA-N	1	2	492.602	5.454	20	30		JKEDLO
CCCc1cc(C#N)c(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)nc1Cl	ZINC001164658940	719350879	/nfs/dbraw/zinc/35/08/79/719350879.db2.gz	MELHQDBXUJDNFQ-UHFFFAOYSA-N	1	2	475.040	5.254	20	30		JKEDLO
CCCc1cc(C#N)c(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)nc1Cl	ZINC001164658940	719350883	/nfs/dbraw/zinc/35/08/83/719350883.db2.gz	MELHQDBXUJDNFQ-UHFFFAOYSA-N	1	2	475.040	5.254	20	30		JKEDLO
N#Cc1cccc(-c2cc(C(F)(F)N3Cc4c[nH+]cn4C[C@@H](COCC4CC4)C3)cnc2Cl)c1	ZINC001164755795	720985647	/nfs/dbraw/zinc/98/56/47/720985647.db2.gz	BVTJYTVSTFVLQB-LJQANCHMSA-N	1	2	483.950	5.078	20	30		JKEDLO
CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(C#N)c3cc(Cl)ccc3n1)CC2	ZINC001164658052	719355143	/nfs/dbraw/zinc/35/51/43/719355143.db2.gz	CIBZPEYOSVJNMH-UHFFFAOYSA-N	1	2	483.019	5.455	20	30		JKEDLO
CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(C#N)c3cc(Cl)ccc3n1)CC2	ZINC001164658052	719355145	/nfs/dbraw/zinc/35/51/45/719355145.db2.gz	CIBZPEYOSVJNMH-UHFFFAOYSA-N	1	2	483.019	5.455	20	30		JKEDLO
N#Cc1ccc(-c2cc(C(F)(F)N3Cc4c[nH+]cn4C[C@@H](COCC4CC4)C3)cnc2Cl)cc1	ZINC001164756774	720984327	/nfs/dbraw/zinc/98/43/27/720984327.db2.gz	KTTGFKJAGRHWIA-LJQANCHMSA-N	1	2	483.950	5.078	20	30		JKEDLO
N#Cc1ccc(-c2cc(C(F)(F)N3CCC4(CC3)CN(c3cccc[nH+]3)CCO4)cnc2Cl)cc1	ZINC001164873161	721221722	/nfs/dbraw/zinc/22/17/22/721221722.db2.gz	QCMDYUZWPLXKDY-UHFFFAOYSA-N	1	2	495.961	5.089	20	30		JKEDLO
Cc1nn(-c2ccccc2)c(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1C#N	ZINC000019020351	259085425	/nfs/dbraw/zinc/08/54/25/259085425.db2.gz	LZKRPJUXTWPKIP-UHFFFAOYSA-N	1	2	487.608	5.050	20	30		JKEDLO
CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)c(Cl)c(C)c1C#N)CC2	ZINC001164664466	719347521	/nfs/dbraw/zinc/34/75/21/719347521.db2.gz	USXSJAQVFGWJCV-UHFFFAOYSA-N	1	2	481.431	5.263	20	30		JKEDLO
CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)c(Cl)c(C)c1C#N)CC2	ZINC001164664466	719347523	/nfs/dbraw/zinc/34/75/23/719347523.db2.gz	USXSJAQVFGWJCV-UHFFFAOYSA-N	1	2	481.431	5.263	20	30		JKEDLO
N#Cc1cccc(-c2cc(C(F)(F)N3Cc4c[nH+]cn4C[C@H](COCC4CC4)C3)cnc2Cl)c1	ZINC001164755793	720984586	/nfs/dbraw/zinc/98/45/86/720984586.db2.gz	BVTJYTVSTFVLQB-IBGZPJMESA-N	1	2	483.950	5.078	20	30		JKEDLO
N#Cc1cccc(-c2cc(C(F)(F)N3CCC4(CC3)CN(c3cccc[nH+]3)CCO4)cnc2Cl)c1	ZINC001164875753	721221973	/nfs/dbraw/zinc/22/19/73/721221973.db2.gz	XMDPGVNFXQYASO-UHFFFAOYSA-N	1	2	495.961	5.089	20	30		JKEDLO
CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nc(-c3ccccc3)c(-c3ccccc3)cc1C#N)C2	ZINC001165010399	721720412	/nfs/dbraw/zinc/72/04/12/721720412.db2.gz	HAFLTYSUCHWXHT-UHFFFAOYSA-N	1	2	477.616	5.129	20	30		JKEDLO
CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nc(-c3ccccc3)c(-c3ccccc3)cc1C#N)C2	ZINC001165010399	721720422	/nfs/dbraw/zinc/72/04/22/721720422.db2.gz	HAFLTYSUCHWXHT-UHFFFAOYSA-N	1	2	477.616	5.129	20	30		JKEDLO
CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(-c3cccs3)ccc1C#N)CC2	ZINC001164657968	719354065	/nfs/dbraw/zinc/35/40/65/719354065.db2.gz	AMYBDHPVDSFJCI-UHFFFAOYSA-N	1	2	480.641	5.376	20	30		JKEDLO
CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(-c3cccs3)ccc1C#N)CC2	ZINC001164657968	719354069	/nfs/dbraw/zinc/35/40/69/719354069.db2.gz	AMYBDHPVDSFJCI-UHFFFAOYSA-N	1	2	480.641	5.376	20	30		JKEDLO
Cc1c[nH+]c2n1CCN(C)C21CCN(c2nc(-c3ccccc3)c(-c3ccccc3)cc2C#N)CC1	ZINC001164919845	721821751	/nfs/dbraw/zinc/82/17/51/721821751.db2.gz	XEWPCZUMDPHGAH-UHFFFAOYSA-N	1	2	474.612	5.233	20	30		JKEDLO
CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3ccccc3c(Cl)c1C#N)CC2	ZINC001164660682	719353174	/nfs/dbraw/zinc/35/31/74/719353174.db2.gz	WZMPSTDPBMICOP-UHFFFAOYSA-N	1	2	483.019	5.455	20	30		JKEDLO
CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3ccccc3c(Cl)c1C#N)CC2	ZINC001164660682	719353177	/nfs/dbraw/zinc/35/31/77/719353177.db2.gz	WZMPSTDPBMICOP-UHFFFAOYSA-N	1	2	483.019	5.455	20	30		JKEDLO
N#Cc1ccc(-c2cc(C(F)(F)N3Cc4c[nH+]cn4C[C@H](COCC4CC4)C3)cnc2Cl)cc1	ZINC001164756773	720984287	/nfs/dbraw/zinc/98/42/87/720984287.db2.gz	KTTGFKJAGRHWIA-IBGZPJMESA-N	1	2	483.950	5.078	20	30		JKEDLO