smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CSCc1n[nH]c(=O)[n-]1)NCc1cc(C(=O)c2ccccc2)ccc1[O-]	ZINC000008782365	204290584	/nfs/dbraw/zinc/29/05/84/204290584.db2.gz	FIKKQWDWLDKTJR-UHFFFAOYSA-N	-2	1	398.444	1.584	40	10		GDCBML
Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1nnn[n-]1	ZINC000408536397	531249175	/nfs/dbraw/zinc/24/91/75/531249175.db2.gz	WKLYZGZKBQDWPC-POHAHGRESA-N	-2	1	376.218	2.298	40	10		GDCBML
O=C([O-])CCN(CCC(=O)[O-])c1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000001652386	530532275	/nfs/dbraw/zinc/53/22/75/530532275.db2.gz	NABNHBIDWSHAER-XFXZXTDPSA-N	-3	1	380.447	1.931	40	10		GDCBML
CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C(=O)[N-]C1=S	ZINC000408915529	530039347	/nfs/dbraw/zinc/03/93/47/530039347.db2.gz	XCTDLOMMTRPVIM-WEVVVXLNSA-N	-2	1	399.222	1.169	40	10		GDCBML
O=C([O-])c1ccc(Cn2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)o1	ZINC000408541557	231054659	/nfs/dbraw/zinc/05/46/59/231054659.db2.gz	GRBJPTYTHKDGOR-UHFFFAOYSA-N	-2	1	395.396	1.895	40	10		GDCBML
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000409044788	528256661	/nfs/dbraw/zinc/25/66/61/528256661.db2.gz	DICRIHNZLVAKSC-UHFFFAOYSA-N	-2	1	384.797	1.116	40	10		GDCBML
Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000103794474	231014591	/nfs/dbraw/zinc/01/45/91/231014591.db2.gz	DHRFJQDCOGZVKQ-VGOFMYFVSA-N	-3	1	385.401	1.836	40	10		GDCBML
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000408914928	528197144	/nfs/dbraw/zinc/19/71/44/528197144.db2.gz	RSXWBYRWJQZROC-RUDMXATFSA-N	-2	1	398.824	1.459	40	10		GDCBML
Cc1cc(/C=C2\NC(=S)[N-]C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000005658783	570450222	/nfs/dbraw/zinc/45/02/22/570450222.db2.gz	DHRFJQDCOGZVKQ-AUWJEWJLSA-N	-3	1	385.401	1.836	40	10		GDCBML
CN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[N-]C1=S	ZINC000408908743	530039681	/nfs/dbraw/zinc/03/96/81/530039681.db2.gz	CYEIOUPXBVMCLP-XVNBXDOJSA-N	-2	1	386.183	1.319	40	10		GDCBML
COC(=O)Cc1cc2c(c(O)c1C([O-])=CC(C)=O)C(=O)c1c([O-])cccc1C2=O	ZINC000003850717	560190266	/nfs/dbraw/zinc/19/02/66/560190266.db2.gz	QBPKMZSXGLNWOB-UHFFFAOYSA-N	-2	1	396.351	1.751	40	10	in-vitro	GDCBML
O=C(C[C@@H]1SC(=O)[N-]C1=O)Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000014904609	221318549	/nfs/dbraw/zinc/31/85/49/221318549.db2.gz	AXOLUZNOGKCEPU-BSKOKIOFSA-N	-2	1	394.455	1.823	40	10		GDCBML
O=c1[n-]c(C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc([O-])c1[N+](=O)[O-]	ZINC000409340305	231192671	/nfs/dbraw/zinc/19/26/71/231192671.db2.gz	UPQLHRKGFXXBIX-DUXPYHPUSA-N	-2	1	389.324	1.711	40	10		GDCBML
O=C(C[C@H]1SC(=O)[N-]C1=O)Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000014904610	221319646	/nfs/dbraw/zinc/31/96/46/221319646.db2.gz	AXOLUZNOGKCEPU-HYHWUIIZSA-N	-2	1	394.455	1.823	40	10		GDCBML
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])c([O-])cc3[O-])C2=O)cc1	ZINC000059426731	570657056	/nfs/dbraw/zinc/65/70/56/570657056.db2.gz	HEAOTDMUIHFHCE-WUXMJOGZSA-N	-3	1	383.316	1.981	40	10		GDCBML