smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)NC(=O)C(=C(CC)NCC[NH+]2CCN(C(=S)NC)CC2)C1=O	ZINC000020327510	569018836	/nfs/dbraw/zinc/01/88/36/569018836.db2.gz	NUGIJVGFOGMITD-BUHFOSPRSA-N	1	2	408.528	-0.374	50	30		HBEALO
N#Cc1ccc(C[NH+]2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	ZINC000022804802	557825266	/nfs/dbraw/zinc/82/52/66/557825266.db2.gz	MKPIWSLKNOLIHK-QGZVFWFLSA-N	1	2	419.507	-0.311	50	30		HBEALO
N#Cc1ccc(C[NH+]2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	ZINC000022804806	526613716	/nfs/dbraw/zinc/61/37/16/526613716.db2.gz	MKPIWSLKNOLIHK-KRWDZBQOSA-N	1	2	419.507	-0.311	50	30		HBEALO
N#CCn1c(CN2CC[NH+](CC(=O)N3CCOCC3)CC2)nc2ccccc2c1=O	ZINC000023247975	526486896	/nfs/dbraw/zinc/48/68/96/526486896.db2.gz	GMNUAJKANJHHFJ-UHFFFAOYSA-N	1	2	410.478	-0.104	50	30		HBEALO
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1	ZINC000024699134	568457016	/nfs/dbraw/zinc/45/70/16/568457016.db2.gz	IEVRWXPBWJCEOL-MRXNPFEDSA-N	1	2	421.523	-0.038	50	30		HBEALO
COc1ccc([C@H](C#N)N2CCN(C(=O)C[N@H+]3C[C@@H](C)O[C@@H](C(N)=O)C3)CC2)cc1	ZINC000095996070	568678677	/nfs/dbraw/zinc/67/86/77/568678677.db2.gz	DRICZJLSCDVTJF-AYOQOUSVSA-N	1	2	415.494	-0.021	50	30		HBEALO
COc1ccc([C@H](C#N)N2CCN(C(=O)C[N@@H+]3C[C@@H](C)O[C@@H](C(N)=O)C3)CC2)cc1	ZINC000095996070	568678675	/nfs/dbraw/zinc/67/86/75/568678675.db2.gz	DRICZJLSCDVTJF-AYOQOUSVSA-N	1	2	415.494	-0.021	50	30		HBEALO
COc1ccc([C@H](C#N)N2CCN(C(=O)C[N@H+]3C[C@@H](C)O[C@H](C(N)=O)C3)CC2)cc1	ZINC000095996071	568678871	/nfs/dbraw/zinc/67/88/71/568678871.db2.gz	DRICZJLSCDVTJF-MNEFBYGVSA-N	1	2	415.494	-0.021	50	30		HBEALO
COc1ccc([C@H](C#N)N2CCN(C(=O)C[N@@H+]3C[C@@H](C)O[C@H](C(N)=O)C3)CC2)cc1	ZINC000095996071	568678869	/nfs/dbraw/zinc/67/88/69/568678869.db2.gz	DRICZJLSCDVTJF-MNEFBYGVSA-N	1	2	415.494	-0.021	50	30		HBEALO
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1	ZINC000097046592	558988595	/nfs/dbraw/zinc/98/85/95/558988595.db2.gz	IEVRWXPBWJCEOL-INIZCTEOSA-N	1	2	421.523	-0.038	50	30		HBEALO
COc1ccc([C@@H](C#N)N2CCN(C(=O)C[N@H+]3C[C@@H](C)O[C@H](C(N)=O)C3)CC2)cc1	ZINC000108382399	568418521	/nfs/dbraw/zinc/41/85/21/568418521.db2.gz	DRICZJLSCDVTJF-LZQZEXGQSA-N	1	2	415.494	-0.021	50	30		HBEALO
COc1ccc([C@@H](C#N)N2CCN(C(=O)C[N@@H+]3C[C@@H](C)O[C@H](C(N)=O)C3)CC2)cc1	ZINC000108382399	568418520	/nfs/dbraw/zinc/41/85/20/568418520.db2.gz	DRICZJLSCDVTJF-LZQZEXGQSA-N	1	2	415.494	-0.021	50	30		HBEALO
COc1ccc([C@@H](C#N)N2CCN(C(=O)C[N@H+]3C[C@@H](C)O[C@@H](C(N)=O)C3)CC2)cc1	ZINC000252511179	559278064	/nfs/dbraw/zinc/27/80/64/559278064.db2.gz	DRICZJLSCDVTJF-ATZDWAIDSA-N	1	2	415.494	-0.021	50	30		HBEALO
COc1ccc([C@@H](C#N)N2CCN(C(=O)C[N@@H+]3C[C@@H](C)O[C@@H](C(N)=O)C3)CC2)cc1	ZINC000252511179	559278062	/nfs/dbraw/zinc/27/80/62/559278062.db2.gz	DRICZJLSCDVTJF-ATZDWAIDSA-N	1	2	415.494	-0.021	50	30		HBEALO
C=CC[NH+]1CCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)CCC(=O)NCC2)CC1	ZINC000257184878	1069077017	/nfs/dbraw/zinc/07/70/17/1069077017.db2.gz	VNFOTHAEGMDECE-INIZCTEOSA-N	1	2	400.545	-0.115	50	30		HBEALO
C=CC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)CCC(=O)NCC2)CC1	ZINC000257184879	1069076956	/nfs/dbraw/zinc/07/69/56/1069076956.db2.gz	VNFOTHAEGMDECE-MRXNPFEDSA-N	1	2	400.545	-0.115	50	30		HBEALO