smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(CNC[C@]2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@@H](O)C2)cc1	ZINC000107283811	291321986	/nfs/dbraw/zinc/32/19/86/291321986.db2.gz	XBTNSOMOWJBMGZ-JKHIJQBDSA-N	0	3	448.585	1.827	40	10	biogenic,in-vitro	IDCBHN
COc1ccc(N2CCC(O)(CN3C[C@@H]4OCC(=O)N(C5CCOCC5)[C@H]4C3)CC2)cc1	ZINC000585284701	557224049	/nfs/dbraw/zinc/22/40/49/557224049.db2.gz	VIRMZFJZGUMAHM-VXKWHMMOSA-N	0	3	445.560	1.117	40	10		IDCBHN
COc1ccc(N2CCN(C(=O)CN3CCC(Cc4cc(N)nc(C)n4)CC3)CC2)cc1	ZINC000019758387	556902026	/nfs/dbraw/zinc/90/20/26/556902026.db2.gz	PPBAEVQNHBXIDK-UHFFFAOYSA-N	0	3	438.576	1.979	40	10		IDCBHN
COc1cccc2c1C(=O)c1c([O-])c(CO[C@H]3C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O3)cc(O)c1C2=O	ZINC000005373203	556048511	/nfs/dbraw/zinc/04/85/11/556048511.db2.gz	ZWUZBDPCEHVMEZ-XTLVESMISA-N	0	3	429.425	1.222	40	10		IDCBHN
COc1cccc2c1C(=O)c1c([O-])c(CO[C@H]3C[C@@H]([NH3+])[C@@H](O)[C@H](C)O3)cc(O)c1C2=O	ZINC000005373206	556048570	/nfs/dbraw/zinc/04/85/70/556048570.db2.gz	ZWUZBDPCEHVMEZ-PKDKWNHZSA-N	0	3	429.425	1.222	40	10		IDCBHN
COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccc3[O-])[C@@H]2O)CC1	ZINC000012483882	524561416	/nfs/dbraw/zinc/56/14/16/524561416.db2.gz	BRXMEULRZVZOAY-ZSXJVMONSA-N	0	3	441.528	1.166	40	10	biogenic,in-vitro	IDCBHN
COc1cccc2c1C(=O)c1c([O-])c(CO[C@H]3C[C@@H]([NH3+])[C@H](O)[C@H](C)O3)cc(O)c1C2=O	ZINC000005373210	556048527	/nfs/dbraw/zinc/04/85/27/556048527.db2.gz	ZWUZBDPCEHVMEZ-KGLJMXTNSA-N	0	3	429.425	1.222	40	10		IDCBHN
COc1cccc2c1C(=O)c1c([O-])c(CO[C@H]3C[C@@H]([NH3+])[C@H](O)[C@@H](C)O3)cc(O)c1C2=O	ZINC000005373209	556048588	/nfs/dbraw/zinc/04/85/88/556048588.db2.gz	ZWUZBDPCEHVMEZ-NTYKMOBDSA-N	0	3	429.425	1.222	40	10		IDCBHN