smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)CC1CC[NH+](CCc2ccc(Cl)cc2)CC1	ZINC000012022615	569303591	/nfs/dbraw/zinc/30/35/91/569303591.db2.gz	DQUBQKIXZQCJPO-UHFFFAOYSA-N	2	1	439.043	4.849	50	30		IJEAMP
C=CCOc1ccccc1C[N@H+]1CCC[C@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1	ZINC000019229501	569316518	/nfs/dbraw/zinc/31/65/18/569316518.db2.gz	JNAIEDNSUZGXDU-NRFANRHFSA-N	2	1	438.641	4.609	50	30		IJEAMP
C[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1	ZINC000012711683	523203518	/nfs/dbraw/zinc/20/35/18/523203518.db2.gz	FCINJIMQCGNKBO-OAQYLSRUSA-N	2	1	445.072	4.910	50	30		IJEAMP
C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1	ZINC000012711683	523203524	/nfs/dbraw/zinc/20/35/24/523203524.db2.gz	FCINJIMQCGNKBO-OAQYLSRUSA-N	2	1	445.072	4.910	50	30		IJEAMP
C[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1	ZINC000012711683	523203535	/nfs/dbraw/zinc/20/35/35/523203535.db2.gz	FCINJIMQCGNKBO-OAQYLSRUSA-N	2	1	445.072	4.910	50	30		IJEAMP
C[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1	ZINC000012711683	523203547	/nfs/dbraw/zinc/20/35/47/523203547.db2.gz	FCINJIMQCGNKBO-OAQYLSRUSA-N	2	1	445.072	4.910	50	30		IJEAMP
CC[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1	ZINC000020206813	568855873	/nfs/dbraw/zinc/85/58/73/568855873.db2.gz	PTXVBTPRRDCKBR-JOCHJYFZSA-N	2	1	442.644	4.786	50	30		IJEAMP
CC[N@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1	ZINC000020206813	568855875	/nfs/dbraw/zinc/85/58/75/568855875.db2.gz	PTXVBTPRRDCKBR-JOCHJYFZSA-N	2	1	442.644	4.786	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1	ZINC000020206813	568855877	/nfs/dbraw/zinc/85/58/77/568855877.db2.gz	PTXVBTPRRDCKBR-JOCHJYFZSA-N	2	1	442.644	4.786	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1	ZINC000020206813	568855878	/nfs/dbraw/zinc/85/58/78/568855878.db2.gz	PTXVBTPRRDCKBR-JOCHJYFZSA-N	2	1	442.644	4.786	50	30		IJEAMP
CC[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[NH+](CCc2cccc(OC)c2)C1	ZINC000055225997	521295997	/nfs/dbraw/zinc/29/59/97/521295997.db2.gz	DXRBVRPPHGJWOP-HHHXNRCGSA-N	2	1	448.651	4.594	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1	ZINC000055225997	521296007	/nfs/dbraw/zinc/29/60/07/521296007.db2.gz	DXRBVRPPHGJWOP-HHHXNRCGSA-N	2	1	448.651	4.594	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1	ZINC000055225997	521296010	/nfs/dbraw/zinc/29/60/10/521296010.db2.gz	DXRBVRPPHGJWOP-HHHXNRCGSA-N	2	1	448.651	4.594	50	30		IJEAMP
C[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1	ZINC000012711680	523202887	/nfs/dbraw/zinc/20/28/87/523202887.db2.gz	FCINJIMQCGNKBO-NRFANRHFSA-N	2	1	445.072	4.910	50	30		IJEAMP
C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1	ZINC000012711680	523202898	/nfs/dbraw/zinc/20/28/98/523202898.db2.gz	FCINJIMQCGNKBO-NRFANRHFSA-N	2	1	445.072	4.910	50	30		IJEAMP
C[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1	ZINC000012711680	523202903	/nfs/dbraw/zinc/20/29/03/523202903.db2.gz	FCINJIMQCGNKBO-NRFANRHFSA-N	2	1	445.072	4.910	50	30		IJEAMP
C[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1	ZINC000012711680	523202913	/nfs/dbraw/zinc/20/29/13/523202913.db2.gz	FCINJIMQCGNKBO-NRFANRHFSA-N	2	1	445.072	4.910	50	30		IJEAMP
CC[N@@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1	ZINC000055132134	521296142	/nfs/dbraw/zinc/29/61/42/521296142.db2.gz	ZHNUEGQYVHAZLT-SANMLTNESA-N	2	1	436.615	4.725	50	30		IJEAMP
CC[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1	ZINC000055132134	521296151	/nfs/dbraw/zinc/29/61/51/521296151.db2.gz	ZHNUEGQYVHAZLT-SANMLTNESA-N	2	1	436.615	4.725	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1	ZINC000055132134	521296157	/nfs/dbraw/zinc/29/61/57/521296157.db2.gz	ZHNUEGQYVHAZLT-SANMLTNESA-N	2	1	436.615	4.725	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1	ZINC000055132134	521296166	/nfs/dbraw/zinc/29/61/66/521296166.db2.gz	ZHNUEGQYVHAZLT-SANMLTNESA-N	2	1	436.615	4.725	50	30		IJEAMP
C=CCOc1ccccc1C[N@H+]1CCC[C@@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1	ZINC000019229499	569316473	/nfs/dbraw/zinc/31/64/73/569316473.db2.gz	JNAIEDNSUZGXDU-OAQYLSRUSA-N	2	1	438.641	4.609	50	30		IJEAMP
CC[N@H+](Cc1ccc(C#CC(C)(C)O)s1)CC1CC[NH+](CCc2ccccc2C)CC1	ZINC000012717675	521294917	/nfs/dbraw/zinc/29/49/17/521294917.db2.gz	WWTMASXTWYWXJQ-UHFFFAOYSA-N	2	1	438.681	4.956	50	30		IJEAMP
CCN(CC)c1ccc(/C=[NH+]/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(O)c1	ZINC000019867782	556934817	/nfs/dbraw/zinc/93/48/17/556934817.db2.gz	GZMBWNGPTLRKCP-ZTKZIYFRSA-N	2	1	440.591	4.960	50	30		IJEAMP
CC[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1	ZINC000020206809	568855989	/nfs/dbraw/zinc/85/59/89/568855989.db2.gz	PTXVBTPRRDCKBR-QFIPXVFZSA-N	2	1	442.644	4.786	50	30		IJEAMP
CC[N@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1	ZINC000020206809	568855992	/nfs/dbraw/zinc/85/59/92/568855992.db2.gz	PTXVBTPRRDCKBR-QFIPXVFZSA-N	2	1	442.644	4.786	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1	ZINC000020206809	568855994	/nfs/dbraw/zinc/85/59/94/568855994.db2.gz	PTXVBTPRRDCKBR-QFIPXVFZSA-N	2	1	442.644	4.786	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1	ZINC000020206809	568855997	/nfs/dbraw/zinc/85/59/97/568855997.db2.gz	PTXVBTPRRDCKBR-QFIPXVFZSA-N	2	1	442.644	4.786	50	30		IJEAMP
CC[N@@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1	ZINC000055132137	521294979	/nfs/dbraw/zinc/29/49/79/521294979.db2.gz	ZHNUEGQYVHAZLT-AREMUKBSSA-N	2	1	436.615	4.725	50	30		IJEAMP
CC[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1	ZINC000055132137	521294987	/nfs/dbraw/zinc/29/49/87/521294987.db2.gz	ZHNUEGQYVHAZLT-AREMUKBSSA-N	2	1	436.615	4.725	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1	ZINC000055132137	521294996	/nfs/dbraw/zinc/29/49/96/521294996.db2.gz	ZHNUEGQYVHAZLT-AREMUKBSSA-N	2	1	436.615	4.725	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1	ZINC000055132137	521295000	/nfs/dbraw/zinc/29/50/00/521295000.db2.gz	ZHNUEGQYVHAZLT-AREMUKBSSA-N	2	1	436.615	4.725	50	30		IJEAMP
CC[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[NH+](CCc2cccc(OC)c2)C1	ZINC000055225993	521296663	/nfs/dbraw/zinc/29/66/63/521296663.db2.gz	DXRBVRPPHGJWOP-MHZLTWQESA-N	2	1	448.651	4.594	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1	ZINC000055225993	521296669	/nfs/dbraw/zinc/29/66/69/521296669.db2.gz	DXRBVRPPHGJWOP-MHZLTWQESA-N	2	1	448.651	4.594	50	30		IJEAMP
CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1	ZINC000055225993	521296674	/nfs/dbraw/zinc/29/66/74/521296674.db2.gz	DXRBVRPPHGJWOP-MHZLTWQESA-N	2	1	448.651	4.594	50	30		IJEAMP
CCN(CC)c1ccc(C=[NH+]N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(O)c1	ZINC000244652081	568915279	/nfs/dbraw/zinc/91/52/79/568915279.db2.gz	GZMBWNGPTLRKCP-UHFFFAOYSA-N	2	1	440.591	4.960	50	30		IJEAMP