smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCCn1c(=O)/c(=C\c2ccc(SC)cc2)s/c1=C(/C#N)C(=O)NCC[NH+]1CCOCC1	ZINC000012528724	553384631	/nfs/dbraw/zinc/38/46/31/553384631.db2.gz	HOEFBRMKLOGJCL-OQLSJMBCSA-N	1	2	502.662	0.620	40	30		KCEBLO
CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1ccc(C#N)cc1)C3)[C@H](O)[C@@H]2O	ZINC000097976522	553970633	/nfs/dbraw/zinc/97/06/33/553970633.db2.gz	SHNXBXZKXHUZOB-XATRQXDNSA-N	1	2	597.713	0.002	40	30		KCEBLO
CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1ccc(C#N)cc1)C3)[C@H](O)[C@@H]2O	ZINC000097976522	553970630	/nfs/dbraw/zinc/97/06/30/553970630.db2.gz	SHNXBXZKXHUZOB-XATRQXDNSA-N	1	2	597.713	0.002	40	30		KCEBLO
COCCCn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(\C#N)C(=O)NCC[NH+]1CCOCC1	ZINC000097981814	553997318	/nfs/dbraw/zinc/99/73/18/553997318.db2.gz	MCCUNIGGEPJGGF-YKEOJURQSA-N	1	2	535.464	0.660	40	30		KCEBLO
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCC[NH+]3CCOCC3)n(-c3ccccc3F)c2=O)cc1	ZINC000097981929	553998215	/nfs/dbraw/zinc/99/82/15/553998215.db2.gz	SZXZOLAGQWYIMW-SAKKEUGESA-N	1	2	536.585	0.776	40	30		KCEBLO
COCCCn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C(/C#N)C(=O)NCC[NH+]1CCOCC1	ZINC000097993621	554031275	/nfs/dbraw/zinc/03/12/75/554031275.db2.gz	HOEFBRMKLOGJCL-JPVVWYJXSA-N	1	2	502.662	0.620	40	30		KCEBLO
COC(=O)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCC[NH+]3CCOCC3)n(-c3ccccc3F)c2=O)cc1	ZINC000102962939	555179138	/nfs/dbraw/zinc/17/91/38/555179138.db2.gz	SZXZOLAGQWYIMW-JKESBKQOSA-N	1	2	536.585	0.776	40	30		KCEBLO
COCCCn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(/C#N)C(=O)NCC[NH+]1CCOCC1	ZINC000102963275	555179415	/nfs/dbraw/zinc/17/94/15/555179415.db2.gz	MCCUNIGGEPJGGF-QCTOZEGWSA-N	1	2	535.464	0.660	40	30		KCEBLO
N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](CN(Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)cc1	ZINC000225445961	571818050	/nfs/dbraw/zinc/81/80/50/571818050.db2.gz	ZZPFTEVKTPJBDF-UCAUTYBBSA-N	1	2	625.673	0.518	40	30		KCEBLO
N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](CN(Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)cc1	ZINC000225445961	571818049	/nfs/dbraw/zinc/81/80/49/571818049.db2.gz	ZZPFTEVKTPJBDF-UCAUTYBBSA-N	1	2	625.673	0.518	40	30		KCEBLO
CN(C)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1Br	ZINC000257346808	572320438	/nfs/dbraw/zinc/32/04/38/572320438.db2.gz	WHDWGAZLPKNHGL-AUNBMAKUSA-N	1	2	523.348	0.000	40	30		KCEBLO
CN(C)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1Br	ZINC000257346809	572320464	/nfs/dbraw/zinc/32/04/64/572320464.db2.gz	WHDWGAZLPKNHGL-FYOZQLKDSA-N	1	2	523.348	0.000	40	30		KCEBLO
CN(C)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000257346810	572320442	/nfs/dbraw/zinc/32/04/42/572320442.db2.gz	WHDWGAZLPKNHGL-LKCJKRFLSA-N	1	2	523.348	0.000	40	30		KCEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000257346821	572320480	/nfs/dbraw/zinc/32/04/80/572320480.db2.gz	ZYCZTSUYBWTLDM-DZFVLXBGSA-N	1	2	529.514	0.070	40	30		KCEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346822	572320461	/nfs/dbraw/zinc/32/04/61/572320461.db2.gz	ZYCZTSUYBWTLDM-QPLSIJSKSA-N	1	2	529.514	0.070	40	30		KCEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346823	572320434	/nfs/dbraw/zinc/32/04/34/572320434.db2.gz	ZYCZTSUYBWTLDM-VHVSHMJVSA-N	1	2	529.514	0.070	40	30		KCEBLO