smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	105151	166112697	/nfs/dbraw/zinc/11/26/97/166112697.db2.gz	WOZHZOLFFPSEAM-SCSAIBSYSA-N	-3	0	188.135	-0.197	50	30	biogenic	ABEARL
C=C1[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	161611	166150923	/nfs/dbraw/zinc/15/09/23/166150923.db2.gz	XZVHROKAQFFOCA-QWWZWVQMSA-N	-2	0	142.110	-0.042	50	30	biogenic,in-vitro	ABEARL
C=C1[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	161610	166150930	/nfs/dbraw/zinc/15/09/30/166150930.db2.gz	XZVHROKAQFFOCA-ZXZARUISSA-N	-2	0	142.110	-0.042	50	30		ABEARL
C=C1[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	160346	166151775	/nfs/dbraw/zinc/15/17/75/166151775.db2.gz	XZVHROKAQFFOCA-IMJSIDKUSA-N	-2	0	142.110	-0.042	50	30		ABEARL
N#Cc1cc(C(=O)[O-])c(N)[n-]c1=O	3888503	169116036	/nfs/dbraw/zinc/11/60/36/169116036.db2.gz	WSSUAZKRKXPQHH-UHFFFAOYSA-N	-2	0	179.135	-0.473	50	30	in-vitro	ABEARL
N#Cc1ccc(C(=O)[O-])[n-]c1=O	45792993	169119536	/nfs/dbraw/zinc/11/95/36/169119536.db2.gz	PTUAASBTCYJUSK-UHFFFAOYSA-N	-2	0	164.120	-0.055	50	30	in-vitro	ABEARL
N#Cc1ccc(=O)[n-]c1[O-]	17126501	169120246	/nfs/dbraw/zinc/12/02/46/169120246.db2.gz	BFHKYHMCIAMQIN-UHFFFAOYSA-N	-2	0	136.110	-0.048	50	30	in-vitro	ABEARL
[O-]N=C1CCC(=N[O-])c2n[nH]nc21	100672088	169314446	/nfs/dbraw/zinc/31/44/46/169314446.db2.gz	HOJSQMOWWJDVDW-UIYSNZQUSA-N	-2	0	181.155	-0.045	50	30		ABEARL
O=C([O-])/C=C/C(=O)/C=C/C(=O)[O-]	3123879	169334276	/nfs/dbraw/zinc/33/42/76/169334276.db2.gz	FORGRSMNOFWNBO-ZPUQHVIOSA-N	-2	0	170.120	-0.163	50	30		ABEARL
O=C([O-])C[C@@H](S)C(=O)[O-]	4692840	169342266	/nfs/dbraw/zinc/34/22/66/169342266.db2.gz	NJRXVEJTAYWCQJ-UWTATZPHSA-N	-2	0	150.155	-0.156	50	30	in-vitro,metabolite	ABEARL
O=C([O-])C[C@H](S)C(=O)[O-]	4692839	169342936	/nfs/dbraw/zinc/34/29/36/169342936.db2.gz	NJRXVEJTAYWCQJ-REOHCLBHSA-N	-2	0	150.155	-0.156	50	30	in-vitro,metabolite	ABEARL
O=C([O-])[C@H](S)[C@H](S)C(=O)[O-]	3831475	169350672	/nfs/dbraw/zinc/35/06/72/169350672.db2.gz	ACTRVOBWPAIOHC-XIXRPRMCSA-N	-2	0	182.222	-0.248	50	30	fda	ABEARL
O=CCOP(=O)([O-])[O-]	5828299	169397796	/nfs/dbraw/zinc/39/77/96/169397796.db2.gz	LSAQVYAXNBXMMR-UHFFFAOYSA-N	-2	0	140.031	-0.705	50	30	in-vitro	ABEARL
[O-]/N=C(\O)c1nonc1/C=N/[O-]	6373449	171019937	/nfs/dbraw/zinc/01/99/37/171019937.db2.gz	LTUWZJQPTAOLPX-ORCRQEGFSA-N	-2	0	172.100	-0.429	50	30		ABEARL
O=C([O-])C#CCCC#CC(=O)[O-]	45069882	171190642	/nfs/dbraw/zinc/19/06/42/171190642.db2.gz	CPSLCRVGIBIEMA-UHFFFAOYSA-N	-2	0	166.132	-0.057	50	30		ABEARL
O=C([O-])C#CC(=O)[O-]	901687	342942122	/nfs/dbraw/zinc/94/21/22/342942122.db2.gz	YTIVTFGABIZHHX-UHFFFAOYSA-N	-2	0	114.056	-0.841	50	30	in-vitro	ABEARL
C#CCN(CC(=O)[O-])CC(=O)[O-]	59238108	343343318	/nfs/dbraw/zinc/34/33/18/343343318.db2.gz	PJZLRSBZQYZNOL-UHFFFAOYSA-N	-2	0	171.152	-0.909	50	30		ABEARL
[O-]N=C1CCC(=N[O-])c2n[nH]nc21	102099064	409448373	/nfs/dbraw/zinc/44/83/73/409448373.db2.gz	HOJSQMOWWJDVDW-LQIBPGRFSA-N	-2	0	181.155	-0.045	50	30		ABEARL
C=C(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]	105155	518584671	/nfs/dbraw/zinc/58/46/71/518584671.db2.gz	WOZHZOLFFPSEAM-BYPYZUCNSA-N	-3	0	188.135	-0.197	50	30	biogenic	ABEARL