smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2C[N@@H+](CC)CCN32)C1=O	ZINC000017027356	553586915	/nfs/dbraw/zinc/58/69/15/553586915.db2.gz	XFFSMSYIBIKXJY-XOQYZJNISA-N	-1	3	521.534	-0.334	50	30		KBEAHM
C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2C[N@H+](CC)CCN32)C1=O	ZINC000017027356	553586913	/nfs/dbraw/zinc/58/69/13/553586913.db2.gz	XFFSMSYIBIKXJY-XOQYZJNISA-N	-1	3	521.534	-0.334	50	30		KBEAHM
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H]([S-])[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000079228440	553672551	/nfs/dbraw/zinc/67/25/51/553672551.db2.gz	CBJRSZGMIHOXAN-SVRUBWSYSA-N	-1	3	652.624	-0.464	50	30	biogenic	KBEAHM
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC3=CC(=O)c4c([O-])ccc(O)c4C3=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000085867620	553687899	/nfs/dbraw/zinc/68/78/99/553687899.db2.gz	NGROIZSHBGXMTB-HSWSVMBKSA-N	-1	3	824.694	-0.003	50	30	biogenic	KBEAHM
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC3=CC(=O)c4c(O)ccc([O-])c4C3=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000085867620	553687894	/nfs/dbraw/zinc/68/78/94/553687894.db2.gz	NGROIZSHBGXMTB-HSWSVMBKSA-N	-1	3	824.694	-0.003	50	30	biogenic	KBEAHM
CN1CCN2c3ccc(/C=C/C(=O)c4c([O-])n(C)c(=O)n(C)c4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	ZINC000101374673	554746162	/nfs/dbraw/zinc/74/61/62/554746162.db2.gz	VIJPTLVBCGIIKD-QRBZPYHOSA-N	-1	3	550.572	-0.601	50	30		KBEAHM
CN1CCN2c3ccc(/C=C/C(=O)c4c([O-])n(C)c(=O)n(C)c4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1	ZINC000101374676	554746105	/nfs/dbraw/zinc/74/61/05/554746105.db2.gz	VIJPTLVBCGIIKD-XSBJJCPUSA-N	-1	3	550.572	-0.601	50	30		KBEAHM