smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(N2C(=O)C(=CNCCN(C)C)C(=O)[N-]C2=S)cc(OC)c1OC	ZINC000002303497	132251957	/nfs/dbraw/zinc/25/19/57/132251957.db2.gz	SXDBZYYBNNSEKN-ZRDIBKRKSA-N	-1	3	408.480	0.495	50	10		HCCAHM
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc([O-])c1C2=O	ZINC000004098673	560196005	/nfs/dbraw/zinc/19/60/05/560196005.db2.gz	DTTVUKLWJFJOHO-FUCRAMRQSA-N	-1	3	416.382	0.388	50	10	in-vitro	HCCAHM
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc([O-])c1C2=O	ZINC000004098675	291181740	/nfs/dbraw/zinc/18/17/40/291181740.db2.gz	AEQMIFRODRFTJF-SLFFLAALSA-N	-1	3	402.355	0.001	50	10	in-vitro	HCCAHM
COc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000009571117	571268895	/nfs/dbraw/zinc/26/88/95/571268895.db2.gz	RWZOGJNFCSIHRJ-UHFFFAOYSA-N	-1	3	403.420	0.921	50	10		HCCAHM
S=C(NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1)Nc1ccccc1	ZINC000009708806	132342683	/nfs/dbraw/zinc/34/26/83/132342683.db2.gz	LWRCSYYTKRIRBW-UHFFFAOYSA-N	-1	3	416.511	0.858	50	10		HCCAHM
COc1cccc(N2C(=O)C(=CNCCCN3CCOCC3)C(=O)[N-]C2=S)c1	ZINC000020291352	558353889	/nfs/dbraw/zinc/35/38/89/558353889.db2.gz	VBJYXLWEBSUNQE-DTQAZKPQSA-N	-1	3	404.492	0.639	50	10		HCCAHM
O=C1[N-]C(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNCCCN1CCOCC1	ZINC000020325530	558355579	/nfs/dbraw/zinc/35/55/79/558355579.db2.gz	SXKDLRQMEORYNZ-FOWTUZBSSA-N	-1	3	406.483	0.765	50	10		HCCAHM
COc1ccccc1N1C(=O)C(=CNCCCN2CCOCC2)C(=O)[N-]C1=S	ZINC000020331502	558355834	/nfs/dbraw/zinc/35/58/34/558355834.db2.gz	MBTOVGDYVPDTQY-BUHFOSPRSA-N	-1	3	404.492	0.639	50	10		HCCAHM
COc1ccc(N2C(=O)C(=CNCCCN3CCOCC3)C(=O)[N-]C2=S)cc1	ZINC000020332648	558356132	/nfs/dbraw/zinc/35/61/32/558356132.db2.gz	JUVRFLFAVFRKMJ-DTQAZKPQSA-N	-1	3	404.492	0.639	50	10		HCCAHM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(C)C1=O)N(C)CC3)OCO2	ZINC000020412184	568605511	/nfs/dbraw/zinc/60/55/11/568605511.db2.gz	DVAHYNACRKHJMN-YTRUQHMWSA-N	-1	3	418.475	0.300	50	10	biogenic	HCCAHM
O=C1[N-]C(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNCCCN1CCOCC1	ZINC000020442173	558363714	/nfs/dbraw/zinc/36/37/14/558363714.db2.gz	DCQLMQXOWJNVTO-SAPNQHFASA-N	-1	3	404.442	0.642	50	10		HCCAHM
COC(=O)[C@]1(Cc2cnc[nH]2)N[C@H](c2cccc(F)c2[O-])[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000065395799	558977167	/nfs/dbraw/zinc/97/71/67/558977167.db2.gz	KZWZOZDKCVGGBS-QGDIXAPHSA-N	-1	3	402.382	0.284	50	10		HCCAHM
COC(=O)[C@]1(Cc2c[nH]cn2)N[C@H](c2cccc(F)c2[O-])[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000065395799	558977163	/nfs/dbraw/zinc/97/71/63/558977163.db2.gz	KZWZOZDKCVGGBS-QGDIXAPHSA-N	-1	3	402.382	0.284	50	10		HCCAHM
CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCN(C)CC3)cc2)s1	ZINC000072446769	558982469	/nfs/dbraw/zinc/98/24/69/558982469.db2.gz	XYVHEMBMGFUHKV-UHFFFAOYSA-N	-1	3	410.525	0.727	50	10		HCCAHM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(C)C1=O)N(C)CC3)OCO2	ZINC000100757733	559264096	/nfs/dbraw/zinc/26/40/96/559264096.db2.gz	DVAHYNACRKHJMN-VNKGSWCUSA-N	-1	3	418.475	0.300	50	10	biogenic	HCCAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccc(O)c(O)c2[O-])[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	ZINC000226985442	569039946	/nfs/dbraw/zinc/03/99/46/569039946.db2.gz	VTCLDMOPQONSTF-AAVRWANBSA-N	-1	3	402.334	0.846	50	10		HCCAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccc(O)c(O)c2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000230198711	568854471	/nfs/dbraw/zinc/85/44/71/568854471.db2.gz	VTCLDMOPQONSTF-IGQOVBAYSA-N	-1	3	402.334	0.846	50	10		HCCAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccc(O)c(O)c2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	ZINC000247435739	569057539	/nfs/dbraw/zinc/05/75/39/569057539.db2.gz	VTCLDMOPQONSTF-REWJHTLYSA-N	-1	3	402.334	0.846	50	10		HCCAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccc(O)c(O)c2[O-])[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000247435749	526293019	/nfs/dbraw/zinc/29/30/19/526293019.db2.gz	VTCLDMOPQONSTF-XJFOESAGSA-N	-1	3	402.334	0.846	50	10		HCCAHM
[O-]c1c(CN2CCOCC2)cc(CN2CCOCC2)c(CN2CCOCC2)c1O	ZINC000334160542	558979992	/nfs/dbraw/zinc/97/99/92/558979992.db2.gz	HCIGZZMHWVHNKW-UHFFFAOYSA-N	-1	3	407.511	0.594	50	10		HCCAHM
[O-]c1c(O)c(CN2CCOCC2)cc(CN2CCOCC2)c1CN1CCOCC1	ZINC000334160542	558979990	/nfs/dbraw/zinc/97/99/90/558979990.db2.gz	HCIGZZMHWVHNKW-UHFFFAOYSA-N	-1	3	407.511	0.594	50	10		HCCAHM