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)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)NC1=S	ZINC000002091420	569178657	/nfs/dbraw/zinc/17/86/57/569178657.db2.gz	OVRNIVRDIZVVTQ-SSUFTNFISA-N	1	0	444.513	0.856	50	30		ICEARO
C=CCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	ZINC000002121435	569183536	/nfs/dbraw/zinc/18/35/36/569183536.db2.gz	WKPCSJXDLQLYHI-XXYUJHKVSA-N	1	0	428.445	0.691	50	30	biogenic	ICEARO
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000004095672	562941687	/nfs/dbraw/zinc/94/16/87/562941687.db2.gz	GDBQQVLCIARPGH-ULQDDVLXSA-N	1	0	426.562	0.015	50	30	in-vivo	ICEARO
CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000004556664	556001150	/nfs/dbraw/zinc/00/11/50/556001150.db2.gz	GDBQQVLCIARPGH-BBWFWOEESA-N	1	0	426.562	0.015	50	30	in-vitro	ICEARO
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000005765785	556065095	/nfs/dbraw/zinc/06/50/95/556065095.db2.gz	GDBQQVLCIARPGH-GVDBMIGSSA-N	1	0	426.562	0.015	50	30	in-vitro	ICEARO
CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+]	ZINC000005765847	556065084	/nfs/dbraw/zinc/06/50/84/556065084.db2.gz	GDBQQVLCIARPGH-ZACQAIPSSA-N	1	0	426.562	0.015	50	30		ICEARO
O=C(NCCC[NH2+]CCCNC(=O)c1ccc(/C=N/O)nc1)c1ccc(/C=N/O)nc1	ZINC000008739272	556205862	/nfs/dbraw/zinc/20/58/62/556205862.db2.gz	XMDFFSRFGLIPRG-BMNRKXRESA-N	1	0	427.465	0.622	50	30		ICEARO
CCN1C(=O)N(CC(N)=O)C(=O)C12CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)CC2	ZINC000014540978	568826343	/nfs/dbraw/zinc/82/63/43/568826343.db2.gz	ICOBJDPHKWUDQT-UHFFFAOYSA-N	1	0	426.517	0.913	50	30		ICEARO
C=CCN1C(=O)[C@H]2[C@H](CCC(N)=O)[NH2+][C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O	ZINC000016033244	568829133	/nfs/dbraw/zinc/82/91/33/568829133.db2.gz	WGWYGTZKKSKSIJ-JLMZAJLHSA-N	1	0	447.289	0.621	50	30		ICEARO
CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	ZINC000022384945	519730016	/nfs/dbraw/zinc/73/00/16/519730016.db2.gz	FXDFHCITSBLVPV-IBGZPJMESA-N	1	0	449.577	0.931	50	30		ICEARO
CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	ZINC000022384950	519729903	/nfs/dbraw/zinc/72/99/03/519729903.db2.gz	FXDFHCITSBLVPV-LJQANCHMSA-N	1	0	449.577	0.931	50	30		ICEARO
O=C(C[NH2+]CCN1CCOCC1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000023352017	557313787	/nfs/dbraw/zinc/31/37/87/557313787.db2.gz	CTXUBKWMUNRKEJ-UHFFFAOYSA-N	1	0	437.566	0.798	50	30		ICEARO
C[NH+]1CCN(c2cc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)ccn2)CC1	ZINC000040118606	523924053	/nfs/dbraw/zinc/92/40/53/523924053.db2.gz	STFIEFHLACMGGA-UHFFFAOYSA-N	1	0	442.545	0.955	50	30		ICEARO
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	ZINC000048253227	557052489	/nfs/dbraw/zinc/05/24/89/557052489.db2.gz	KDOGMDWHIWZOMP-RTBURBONSA-N	1	0	432.546	0.484	50	30		ICEARO
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	ZINC000048253229	557052499	/nfs/dbraw/zinc/05/24/99/557052499.db2.gz	KDOGMDWHIWZOMP-RBUKOAKNSA-N	1	0	432.546	0.484	50	30		ICEARO
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	ZINC000048253231	557052399	/nfs/dbraw/zinc/05/23/99/557052399.db2.gz	KDOGMDWHIWZOMP-MOPGFXCFSA-N	1	0	432.546	0.484	50	30		ICEARO
C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	ZINC000048253233	557052451	/nfs/dbraw/zinc/05/24/51/557052451.db2.gz	KDOGMDWHIWZOMP-OALUTQOASA-N	1	0	432.546	0.484	50	30		ICEARO