smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCNC(O)=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1	ZINC000042965547	563116244	/nfs/dbraw/zinc/11/62/44/563116244.db2.gz	AWEFVRQHBLPBGS-UHFFFAOYSA-N	0	2	426.498	2.810	1	30		IFEFLN
CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccnn1C)CC(C)(C)CC2	ZINC000028565197	563057956	/nfs/dbraw/zinc/05/79/56/563057956.db2.gz	QCXRGTRTXDAYSS-UHFFFAOYSA-N	0	2	440.547	2.888	1	30		IFEFLN
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1C)C3	ZINC000085594174	291348136	/nfs/dbraw/zinc/34/81/36/291348136.db2.gz	BHMANUCCHDFTFH-GOYXPVIASA-N	0	2	432.469	2.752	1	30	biogenic,in-vitro	IFEFLN
C=CCN1Cc2csc3c(C(=O)[O-])c(=O)c4cc(F)c(N5CC[NH+](C)CC5)c1c4n23	ZINC000013600100	562996766	/nfs/dbraw/zinc/99/67/66/562996766.db2.gz	YDNBDBCEXOULNA-UHFFFAOYSA-N	0	2	428.489	2.609	1	30		IFEFLN
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@@H](Cc3ccc(Br)o3)S2)cc1	ZINC000028888561	563068223	/nfs/dbraw/zinc/06/82/23/563068223.db2.gz	KCWOUGUMIFBRLN-GFCCVEGCSA-N	0	2	429.317	2.870	1	30		IFEFLN
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)C(Cc3ccc(Br)o3)S2)cc1	ZINC000028888561	563068224	/nfs/dbraw/zinc/06/82/24/563068224.db2.gz	KCWOUGUMIFBRLN-GFCCVEGCSA-N	0	2	429.317	2.870	1	30		IFEFLN
O=C(OCc1ccccc1)N1CCN(C(O)=NS(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000028129688	563051300	/nfs/dbraw/zinc/05/13/00/563051300.db2.gz	JPZMMVMCEJPMJJ-UHFFFAOYSA-N	0	2	437.905	2.897	1	30		IFEFLN
CCCCNC(O)=NS(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1	ZINC000095554921	563181226	/nfs/dbraw/zinc/18/12/26/563181226.db2.gz	JGTJNKFXFAPBHE-UHFFFAOYSA-N	0	2	446.485	2.546	1	30		IFEFLN
CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ncccn1)CC(C)(C)CC2	ZINC000028565355	563057948	/nfs/dbraw/zinc/05/79/48/563057948.db2.gz	YSPKWCKRBQZHNB-UHFFFAOYSA-N	0	2	438.531	2.945	1	30		IFEFLN
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1C)C3	ZINC000085594173	291348112	/nfs/dbraw/zinc/34/81/12/291348112.db2.gz	BHMANUCCHDFTFH-USRYEYIWSA-N	0	2	432.469	2.752	1	30	biogenic,in-vitro	IFEFLN
CCCCNC(O)=NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1	ZINC000043010291	563116453	/nfs/dbraw/zinc/11/64/53/563116453.db2.gz	FADFJNBFFNOISE-UHFFFAOYSA-N	0	2	426.498	2.892	1	30		IFEFLN
CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1nccn1C)CC(C)(C)CC2	ZINC000028565521	563058055	/nfs/dbraw/zinc/05/80/55/563058055.db2.gz	LDGNWIULKYPMJL-UHFFFAOYSA-N	0	2	440.547	2.888	1	30		IFEFLN
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)C(Cc3ccc(Br)o3)S2)cc1	ZINC000028888566	563068234	/nfs/dbraw/zinc/06/82/34/563068234.db2.gz	KCWOUGUMIFBRLN-LBPRGKRZSA-N	0	2	429.317	2.870	1	30		IFEFLN
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@H](Cc3ccc(Br)o3)S2)cc1	ZINC000028888566	563068233	/nfs/dbraw/zinc/06/82/33/563068233.db2.gz	KCWOUGUMIFBRLN-LBPRGKRZSA-N	0	2	429.317	2.870	1	30		IFEFLN
O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2nc[nH]c21	ZINC000001642082	562923552	/nfs/dbraw/zinc/92/35/52/562923552.db2.gz	FCYQOXDAMBJJMS-UHFFFAOYSA-N	0	2	441.079	2.736	1	30		IFEFLN
O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2[nH]cnc21	ZINC000001642082	562923550	/nfs/dbraw/zinc/92/35/50/562923550.db2.gz	FCYQOXDAMBJJMS-UHFFFAOYSA-N	0	2	441.079	2.736	1	30		IFEFLN