smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)[C@]1(C)CN(CC2(O)CCN(c3ccc(OC)cc3)CC2)CCO1	ZINC000585286455	570255748	/nfs/dbraw/zinc/25/57/48/570255748.db2.gz	PDUOFIWNVYZJRC-IBGZPJMESA-N	0	3	377.485	0.863	40	10		GCCBHN
CNCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC)cc1C2=O	ZINC000005765882	204149783	/nfs/dbraw/zinc/14/97/83/204149783.db2.gz	QOYOBSQVKHEJLZ-UHFFFAOYSA-N	0	3	380.404	0.778	40	10		GCCBHN
O=S(=O)(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2[O-])[C@@H]1O)c1ccccc1	ZINC000077264642	560046490	/nfs/dbraw/zinc/04/64/90/560046490.db2.gz	UVMVATIAXPPYOR-NXHRZFHOSA-N	0	3	378.450	0.589	40	10	biogenic,in-vitro	GCCBHN
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@H](CO)C3)CC2)cc1	ZINC000585285563	570255392	/nfs/dbraw/zinc/25/53/92/570255392.db2.gz	ZZVBVVKPKMACJY-GOSISDBHSA-N	0	3	391.512	0.799	40	10		GCCBHN
NC(=O)C1(N2CCOCC2)CCN(Cc2ccc(N3CCOCC3)cc2)CC1	ZINC000019656943	210276462	/nfs/dbraw/zinc/27/64/62/210276462.db2.gz	COLRPPNDMSRIGG-UHFFFAOYSA-N	0	3	388.512	0.675	40	10		GCCBHN
Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H]([NH2+]Cc3ccccc3[O-])[C@@H]2O)cc1	ZINC000077264779	205036044	/nfs/dbraw/zinc/03/60/44/205036044.db2.gz	BDGDDLGVNLEKOY-QRQLOZEOSA-N	0	3	392.477	0.897	40	10	biogenic,in-vitro	GCCBHN
CNC(=O)[C@@]1(C)CN(CC2(O)CCN(c3ccc(OC)cc3)CC2)CCO1	ZINC000585286461	570255628	/nfs/dbraw/zinc/25/56/28/570255628.db2.gz	PDUOFIWNVYZJRC-LJQANCHMSA-N	0	3	377.485	0.863	40	10		GCCBHN
CN(CCc1ccccn1)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccccc2[O-])[C@@H]1O	ZINC000020464003	560092939	/nfs/dbraw/zinc/09/29/39/560092939.db2.gz	DJJKIMGEZLEQNC-SSSFQFABSA-N	0	3	385.464	0.905	40	10	biogenic,in-vitro	GCCBHN
C=CC=c1c(=CC)c(O)c(-c2[n-][nH]c(=O)c2C=Nc2ccncc2)c(=O)n1C	ZINC000100353841	208377444	/nfs/dbraw/zinc/37/74/44/208377444.db2.gz	QGZWFQLFVMXZOT-MZXVRJSKSA-N	0	3	377.404	0.083	40	10		GCCBHN
C=CC=c1c(=CC)c(O)c(C2=NNC(=O)C2=CNc2ccncc2)c(=O)n1C	ZINC000100353841	208377448	/nfs/dbraw/zinc/37/74/48/208377448.db2.gz	QGZWFQLFVMXZOT-MZXVRJSKSA-N	0	3	377.404	0.083	40	10		GCCBHN
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@@H](CO)C3)CC2)cc1	ZINC000585285564	570255334	/nfs/dbraw/zinc/25/53/34/570255334.db2.gz	ZZVBVVKPKMACJY-SFHVURJKSA-N	0	3	391.512	0.799	40	10		GCCBHN
COc1ccc(N2CCC(O)(CN3C[C@@H]4OCC(=O)N(C)[C@H]4C3)CC2)cc1	ZINC000585282295	570250026	/nfs/dbraw/zinc/25/00/26/570250026.db2.gz	CZCAKMYLDIVVEO-ROUUACIJSA-N	0	3	375.469	0.568	40	10		GCCBHN
COc1ccc(N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2)cc1	ZINC000077286729	209114467	/nfs/dbraw/zinc/11/44/67/209114467.db2.gz	FSIVWMBBAZRTCH-UHFFFAOYSA-N	0	3	387.484	0.717	40	10	in-vitro	GCCBHN