smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1CCN(S(=O)(=O)c2ccc(NN=C3C(=O)NC(=O)NC3=O)cc2)CC1	ZINC000001087137	209299808	/nfs/dbraw/zinc/29/98/08/209299808.db2.gz	MQJINIUZVLQVCC-UHFFFAOYSA-N	0	2	393.425	0.241	50	30		GCEALN
O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N=C(O)NCO)cc1	ZINC000000640483	570963050	/nfs/dbraw/zinc/96/30/50/570963050.db2.gz	QFHPLRJEVIJOGA-UHFFFAOYSA-N	0	2	375.362	0.629	50	30		GCEALN
CCOC(=O)c1c(/N=C2\SC(CC(=O)OC)C(=O)N2C)ncn1CC(C)=O	ZINC000001414130	212061223	/nfs/dbraw/zinc/06/12/23/212061223.db2.gz	XSVCIROFTWCLJL-RNSZASJUSA-N	0	2	396.425	0.773	50	30		GCEALN
COC(=O)c1[nH]c(C)c(C(O)=CC(=O)C(=O)NCCN2CCOCC2)c1C	ZINC000004320180	524021658	/nfs/dbraw/zinc/02/16/58/524021658.db2.gz	DAWSCWBOURVCAR-UVTDQMKNSA-N	0	2	379.413	0.491	50	30		GCEALN
O=C1NC(=O)C(=NNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)N1	ZINC000001087138	209300240	/nfs/dbraw/zinc/30/02/40/209300240.db2.gz	VDHSXWZZOCFJML-UHFFFAOYSA-N	0	2	393.425	0.385	50	30		GCEALN
COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)NC(N)=O)S2)cc1OC	ZINC000009489435	523442190	/nfs/dbraw/zinc/44/21/90/523442190.db2.gz	UTNYSZDYKHMKKU-RGOWCBCBSA-N	0	2	379.398	0.210	50	30		GCEALN
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)NC(N)=O)S2)cc1OC	ZINC000009489435	523442201	/nfs/dbraw/zinc/44/22/01/523442201.db2.gz	UTNYSZDYKHMKKU-RGOWCBCBSA-N	0	2	379.398	0.210	50	30		GCEALN
N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316472	526441706	/nfs/dbraw/zinc/44/17/06/526441706.db2.gz	LNNZUJFFDZATMU-WSRLIZKGSA-N	0	2	393.446	0.926	50	30		GCEALN
N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316470	526442158	/nfs/dbraw/zinc/44/21/58/526442158.db2.gz	LNNZUJFFDZATMU-IJZWUNAWSA-N	0	2	393.446	0.926	50	30		GCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c1=O	ZINC000101455890	519152703	/nfs/dbraw/zinc/15/27/03/519152703.db2.gz	HKUNDXFBFIZOIB-ZDUSSCGKSA-N	0	2	398.375	0.855	50	30		GCEALN
C=CCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O	ZINC000101455890	519152710	/nfs/dbraw/zinc/15/27/10/519152710.db2.gz	HKUNDXFBFIZOIB-ZDUSSCGKSA-N	0	2	398.375	0.855	50	30		GCEALN
N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316469	526441163	/nfs/dbraw/zinc/44/11/63/526441163.db2.gz	LNNZUJFFDZATMU-JYVMPSJGSA-N	0	2	393.446	0.926	50	30		GCEALN
CN(C)c1nc(N=NCc2ccc(O)c([N+](=O)[O-])c2)nc(N2CCOCC2)n1	ZINC000036020505	522326876	/nfs/dbraw/zinc/32/68/76/522326876.db2.gz	WHQKHUZTTUURGY-LICLKQGHSA-N	0	2	388.388	0.834	50	30		GCEALN
CN(C)c1nc(=NN=Cc2ccc(O)c([N+](=O)[O-])c2)nc(N2CCOCC2)[nH]1	ZINC000036020505	522326886	/nfs/dbraw/zinc/32/68/86/522326886.db2.gz	WHQKHUZTTUURGY-LICLKQGHSA-N	0	2	388.388	0.834	50	30		GCEALN
Cc1cc2ncc(C(=O)N3CCN(c4ccccc4C#N)C(=O)C3)c(=O)n2[nH]1	ZINC000102396130	570372992	/nfs/dbraw/zinc/37/29/92/570372992.db2.gz	QNEHAFAXFDOWIV-UHFFFAOYSA-N	0	2	376.376	0.692	50	30		GCEALN
COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)NC(N)=O)S2)cc1OC	ZINC000009489434	523441303	/nfs/dbraw/zinc/44/13/03/523441303.db2.gz	UTNYSZDYKHMKKU-MIUNIBSDSA-N	0	2	379.398	0.210	50	30		GCEALN
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)NC(N)=O)S2)cc1OC	ZINC000009489434	523441317	/nfs/dbraw/zinc/44/13/17/523441317.db2.gz	UTNYSZDYKHMKKU-MIUNIBSDSA-N	0	2	379.398	0.210	50	30		GCEALN
CNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC)ccc1-2	ZINC000000823402	212185677	/nfs/dbraw/zinc/18/56/77/212185677.db2.gz	HPBUWLYGZVMOJV-UHFFFAOYSA-N	0	2	381.435	0.710	50	30		GCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc4c(c3)OCO4)C2)c1=O	ZINC000101455891	519152508	/nfs/dbraw/zinc/15/25/08/519152508.db2.gz	HKUNDXFBFIZOIB-CYBMUJFWSA-N	0	2	398.375	0.855	50	30		GCEALN
C=CCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O	ZINC000101455891	519152514	/nfs/dbraw/zinc/15/25/14/519152514.db2.gz	HKUNDXFBFIZOIB-CYBMUJFWSA-N	0	2	398.375	0.855	50	30		GCEALN
N=C(NOC(=O)C[C@@H](NC(=O)C(F)(F)F)c1ccccc1)c1nonc1N	ZINC000004188496	1200144602	/nfs/dbraw/zinc/14/46/02/1200144602.db2.gz	MPDYMYSKZGRRTO-MRVPVSSYSA-N	0	2	386.290	0.625	50	30		GCEALN
N=C(NOC(=O)C[C@H](NC(=O)C(F)(F)F)c1ccccc1)c1nonc1N	ZINC000004188499	1200144719	/nfs/dbraw/zinc/14/47/19/1200144719.db2.gz	MPDYMYSKZGRRTO-QMMMGPOBSA-N	0	2	386.290	0.625	50	30		GCEALN
N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316473	526441241	/nfs/dbraw/zinc/44/12/41/526441241.db2.gz	LNNZUJFFDZATMU-XWEBQWQXSA-N	0	2	393.446	0.926	50	30		GCEALN
CCOC(=O)c1c(/N=C2\SC(CC(=O)OC)C(=O)N2C)ncn1CC(C)=O	ZINC000001414132	220494965	/nfs/dbraw/zinc/49/49/65/220494965.db2.gz	XSVCIROFTWCLJL-UNTNBIHXSA-N	0	2	396.425	0.773	50	30		GCEALN