smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(OCc2nn[n-]n2)cc1	42191816	1423247402	/nfs/dbraw/zinc/24/74/02/1423247402.db2.gz	YAVHXIHLIWRSMC-UHFFFAOYSA-N	-1	1	191.194	0.361	50	10	in-vitro	ACCAMM
Nc1ccc(Oc2nn[n-]n2)cc1	19090679	1423615714	/nfs/dbraw/zinc/61/57/14/1423615714.db2.gz	KYRUSFOAGBAPGT-UHFFFAOYSA-N	-1	1	177.167	0.574	50	10	in-vitro	ACCAMM
Nc1ccc(Cc2nn[n-]n2)cc1	6658049	1423951876	/nfs/dbraw/zinc/95/18/76/1423951876.db2.gz	RBOMWIFRDXGSMQ-UHFFFAOYSA-N	-1	1	175.195	0.373	50	10	in-vitro	ACCAMM
Nc1ccc(CCc2nn[n-]n2)cc1	34929301	1423962122	/nfs/dbraw/zinc/96/21/22/1423962122.db2.gz	NXOSUZPCYSKYRI-UHFFFAOYSA-N	-1	1	189.222	0.567	50	10		ACCAMM
Oc1ccc(-c2nn[n-]n2)cc1O	12428582	1423998012	/nfs/dbraw/zinc/99/80/12/1423998012.db2.gz	FBLZQXCQTHIPBP-UHFFFAOYSA-N	-1	1	178.151	0.278	50	10		ACCAMM
Oc1cccc(-c2nn[n-]n2)c1O	14988486	1424607313	/nfs/dbraw/zinc/60/73/13/1424607313.db2.gz	PWSAAUPSVDHUCC-UHFFFAOYSA-N	-1	1	178.151	0.278	50	10		ACCAMM
CC=CC=C1C(=O)[N-]C(=S)NC1=O	3121577	166060995	/nfs/dbraw/zinc/06/09/95/166060995.db2.gz	KXNPSQQNORGKEB-NSCUHMNNSA-N	-1	1	196.231	0.020	50	10		ACCAMM
Nc1ccc(C[P@](=O)([O-])O)cc1	1871203	169291218	/nfs/dbraw/zinc/29/12/18/169291218.db2.gz	NEKHKXMBGWNTOO-UHFFFAOYSA-N	-1	1	187.135	0.947	50	10		ACCAMM
Nc1ccc(-c2cc(=O)[nH][n-]2)cc1	100113520	169291266	/nfs/dbraw/zinc/29/12/66/169291266.db2.gz	GTLROTJOCPBZQQ-UHFFFAOYSA-N	-1	1	175.191	0.493	50	10	in-vitro	ACCAMM
O=C([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	27977563	169356615	/nfs/dbraw/zinc/35/66/15/169356615.db2.gz	HDPSONAKHMNQPA-UHFFFAOYSA-N	-1	1	199.118	0.704	50	10		ACCAMM
O=S1(=O)[N-]c2ccccc2N1	9186	342924088	/nfs/dbraw/zinc/92/40/88/342924088.db2.gz	AUAGRMVWKUSEBX-UHFFFAOYSA-N	-1	1	170.193	0.769	50	10		ACCAMM
Cc1cc([O-])[nH]c(=O)c1	12359504	343029097	/nfs/dbraw/zinc/02/90/97/343029097.db2.gz	JJHVYGVVMBYCMQ-UHFFFAOYSA-N	-1	1	125.127	0.801	50	10	in-vitro	ACCAMM
O=Cc1ccc([O-])c(O)c1	13245	351267836	/nfs/dbraw/zinc/26/78/36/351267836.db2.gz	IBGBGRVKPALMCQ-UHFFFAOYSA-N	-1	1	138.122	0.910	50	10	biogenic,world	ACCAMM
O=Cc1ccc([O-])c(O)c1O	1595754	351288951	/nfs/dbraw/zinc/28/89/51/351288951.db2.gz	CRPNQSVBEWWHIJ-UHFFFAOYSA-N	-1	1	154.121	0.616	50	10	biogenic,in-vitro	ACCAMM
O=Cc1cc(O)c([O-])cc1O	2566020	351312399	/nfs/dbraw/zinc/31/23/99/351312399.db2.gz	WNCNWLVQSHZVKV-UHFFFAOYSA-N	-1	1	154.121	0.616	50	10	in-vitro	ACCAMM
O=Cc1ccc(O)c([O-])c1[N+](=O)[O-]	13730965	351371194	/nfs/dbraw/zinc/37/11/94/351371194.db2.gz	UICJHWULOYPREF-UHFFFAOYSA-N	-1	1	183.119	0.819	50	10	in-vitro	ACCAMM
O=Cc1cc(C=O)c(O)c(O)c1[O-]	75575830	371649161	/nfs/dbraw/zinc/64/91/61/371649161.db2.gz	RUJNFDVEPQRMOS-UHFFFAOYSA-N	-1	1	182.131	0.428	50	10		ACCAMM