smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCS(=O)(=O)c1cccnc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000001532073	555702811	/nfs/dbraw/zinc/70/28/11/555702811.db2.gz	MEFOUWRMVYJCQC-UHFFFAOYSA-N	-1	1	431.452	0.397	50	30	in-vitro	ICEAMM
CCS(=O)(=O)c1cccnc1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000001532073	555702806	/nfs/dbraw/zinc/70/28/06/555702806.db2.gz	MEFOUWRMVYJCQC-UHFFFAOYSA-N	-1	1	431.452	0.397	50	30	in-vitro	ICEAMM
C=CCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C(=O)NC1=S	ZINC000002091420	569178660	/nfs/dbraw/zinc/17/86/60/569178660.db2.gz	OVRNIVRDIZVVTQ-SSUFTNFISA-N	-1	1	444.513	0.856	50	30		ICEAMM
COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000002381596	291312362	/nfs/dbraw/zinc/31/23/62/291312362.db2.gz	FMGZEUWROYGLAY-UHFFFAOYSA-N	-1	1	434.818	0.382	50	30	endogenous,in-man	ICEAMM
COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000002381596	291312357	/nfs/dbraw/zinc/31/23/57/291312357.db2.gz	FMGZEUWROYGLAY-UHFFFAOYSA-N	-1	1	434.818	0.382	50	30	endogenous,in-man	ICEAMM
COc1ccc(C(=O)[N-]C(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000009128962	569505678	/nfs/dbraw/zinc/50/56/78/569505678.db2.gz	BJGDUMOTWSBQOF-UHFFFAOYSA-N	-1	1	431.426	0.345	50	30		ICEAMM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NN=C3C(=O)NC(=S)NC3=O)cc2)n1	ZINC000012487185	524593141	/nfs/dbraw/zinc/59/31/41/524593141.db2.gz	LZQNIFOHEIPNDS-UHFFFAOYSA-N	-1	1	433.475	0.193	50	30		ICEAMM
O=[N+]([O-])c1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1[O-]	ZINC000036026114	527326304	/nfs/dbraw/zinc/32/63/04/527326304.db2.gz	ZLWBJQOLDVOZPO-XDHOZWIPSA-N	-1	1	430.425	0.605	50	30		ICEAMM
C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21	ZINC000071766893	525886758	/nfs/dbraw/zinc/88/67/58/525886758.db2.gz	FLYVTVGTAFZSMM-BZIQKFTISA-N	-1	1	435.816	0.899	50	30		ICEAMM
C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@H]21	ZINC000071766894	525887706	/nfs/dbraw/zinc/88/77/06/525887706.db2.gz	FLYVTVGTAFZSMM-XUHYOUIWSA-N	-1	1	435.816	0.899	50	30		ICEAMM
C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000245255276	568913654	/nfs/dbraw/zinc/91/36/54/568913654.db2.gz	GXIJAMJERJSVDS-BECDQEIPSA-N	-1	1	428.441	0.538	50	30		ICEAMM
C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000245255277	568913622	/nfs/dbraw/zinc/91/36/22/568913622.db2.gz	GXIJAMJERJSVDS-FYRHBKIPSA-N	-1	1	428.441	0.538	50	30		ICEAMM
C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000245255278	568913589	/nfs/dbraw/zinc/91/35/89/568913589.db2.gz	GXIJAMJERJSVDS-MVWPGEROSA-N	-1	1	428.441	0.538	50	30		ICEAMM
C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000245255279	568913637	/nfs/dbraw/zinc/91/36/37/568913637.db2.gz	GXIJAMJERJSVDS-YTFQLBJSSA-N	-1	1	428.441	0.538	50	30		ICEAMM
C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000257358041	568731609	/nfs/dbraw/zinc/73/16/09/568731609.db2.gz	RJFCWCBRUMGZSK-JPTAGYAQSA-N	-1	1	430.457	0.012	50	30		ICEAMM
C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000257358042	568731573	/nfs/dbraw/zinc/73/15/73/568731573.db2.gz	RJFCWCBRUMGZSK-MOVRNOQBSA-N	-1	1	430.457	0.012	50	30		ICEAMM
C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000257358043	568731620	/nfs/dbraw/zinc/73/16/20/568731620.db2.gz	RJFCWCBRUMGZSK-PIXXFSSRSA-N	-1	1	430.457	0.012	50	30		ICEAMM
C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000257358044	568731627	/nfs/dbraw/zinc/73/16/27/568731627.db2.gz	RJFCWCBRUMGZSK-WHXNICCCSA-N	-1	1	430.457	0.012	50	30		ICEAMM