smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(N)(=O)=O)cc2)c2c1C(=O)c1ccccc1C2=O	ZINC000020530820	555798157	/nfs/dbraw/zinc/79/81/57/555798157.db2.gz	RRARWTAYDLOASH-UHFFFAOYSA-N	-1	0	473.488	1.682	10	10	in-vitro	JDCERM
NC(=O)C[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	ZINC000008821650	526905864	/nfs/dbraw/zinc/90/58/64/526905864.db2.gz	HPIWFHDMHMJFEP-OZEWEUHLSA-N	-1	0	456.299	1.301	10	10		JDCERM
C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2cc([O-])c4c(c2C3=O)C(=O)C[C@](C)(O)C4)C[C@@H](O)[C@@H]1O	ZINC000004654734	560199106	/nfs/dbraw/zinc/19/91/06/560199106.db2.gz	WOFFYFKONQZKOV-MMELWNKQSA-N	-1	0	468.458	1.325	10	10	in-vitro	JDCERM
CN(C)c1ncc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cn1	ZINC000001138496	194043261	/nfs/dbraw/zinc/04/32/61/194043261.db2.gz	SRBVCQQZXKNWCW-NTUHNPAUSA-N	-1	0	463.235	1.814	10	10		JDCERM
C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2c([O-])cc4c(c2C3=O)C(=O)C[C@](C)(O)C4)C[C@@H](O)[C@@H]1O	ZINC000004654731	560199126	/nfs/dbraw/zinc/19/91/26/560199126.db2.gz	RPINDSDUVXDEGE-WUZSHGJPSA-N	-1	0	468.458	1.325	10	10	in-vitro	JDCERM
C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)c2ccc4c(c2C3=O)C(=O)C[C@](C)(O)C4)C[C@@H](O)[C@@H]1O	ZINC000004654732	560199151	/nfs/dbraw/zinc/19/91/51/560199151.db2.gz	RWSPXLDDWKEOIW-VLIDSJQPSA-N	-1	0	452.459	1.619	10	10	in-vitro	JDCERM
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1c(cc2c(C[N+](C)(C)[O-])c([O-])ccc2[n+]1[O-])C3	ZINC000504641116	717183378	/nfs/dbraw/zinc/18/33/78/717183378.db2.gz	LGOSIGCUOCHJCE-QHCPKHFHSA-N	-1	0	453.451	1.098	10	10		JDCERM
O=C([O-])CC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000008867365	527597745	/nfs/dbraw/zinc/59/77/45/527597745.db2.gz	PMPVVVIIXMDOEB-GKAYAJSDSA-N	-1	0	454.435	1.232	10	10		JDCERM