smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)C(=CNC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1	ZINC000001637582	194130104	/nfs/dbraw/zinc/13/01/04/194130104.db2.gz	XQISUPXVNRBXPU-UHFFFAOYSA-N	0	2	452.499	0.480	40	10		JCCBLN
O=C1NC(=O)C(=CNc2ccc(Oc3ccc(NC=C4C(=O)NC(=O)NC4=O)cc3)cc2)C(=O)N1	ZINC000003026304	194211332	/nfs/dbraw/zinc/21/13/32/194211332.db2.gz	FRZMAZWTUGUVLR-UHFFFAOYSA-N	0	2	476.405	0.803	40	10		JCCBLN
COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000034499029	560087232	/nfs/dbraw/zinc/08/72/32/560087232.db2.gz	AOWRAYJMTOYETH-SXFAUFNYSA-N	0	2	460.391	0.231	40	10	biogenic,in-vitro	JCCBLN
CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC=C1C(=O)NC(=O)NC1=O	ZINC000059490007	195407796	/nfs/dbraw/zinc/40/77/96/195407796.db2.gz	MJICXLJVAKIUPD-UHFFFAOYSA-N	0	2	454.465	0.572	40	10		JCCBLN
O=C1NC(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)C(=O)N1	ZINC000059490012	569606063	/nfs/dbraw/zinc/60/60/63/569606063.db2.gz	FOLVAAIYHSXQNV-UHFFFAOYSA-N	0	2	452.449	0.326	40	10		JCCBLN
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)CC1	ZINC000059490015	569606000	/nfs/dbraw/zinc/60/60/00/569606000.db2.gz	SSVCMYOHVAYHPX-UHFFFAOYSA-N	0	2	452.449	0.182	40	10		JCCBLN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)[C@H](C)C1	ZINC000059490020	195407632	/nfs/dbraw/zinc/40/76/32/195407632.db2.gz	PSWRZVGQYBOETK-GHMZBOCLSA-N	0	2	466.476	0.570	40	10		JCCBLN
C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC=C1C(=O)NC(=O)NC1=O	ZINC000059490021	569606038	/nfs/dbraw/zinc/60/60/38/569606038.db2.gz	PSWRZVGQYBOETK-WDEREUQCSA-N	0	2	466.476	0.570	40	10		JCCBLN
O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000103844931	569838305	/nfs/dbraw/zinc/83/83/05/569838305.db2.gz	BUIUQIGIXIYGGG-KADHNRKRSA-N	0	2	478.442	0.989	40	10		JCCBLN
O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000103844939	569838291	/nfs/dbraw/zinc/83/82/91/569838291.db2.gz	BUIUQIGIXIYGGG-SSUFTNFISA-N	0	2	478.442	0.989	40	10		JCCBLN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)[C@@H](C)C1	ZINC000253572060	570103752	/nfs/dbraw/zinc/10/37/52/570103752.db2.gz	PSWRZVGQYBOETK-MNOVXSKESA-N	0	2	466.476	0.570	40	10		JCCBLN
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)[C@@H](C)C1	ZINC000253572061	570103913	/nfs/dbraw/zinc/10/39/13/570103913.db2.gz	PSWRZVGQYBOETK-QWRGUYRKSA-N	0	2	466.476	0.570	40	10		JCCBLN