smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccccc1N/N=C1/C(=O)[N-]C(=O)NC1=O	ZINC000006845678	170248160	/nfs/dbraw/zinc/24/81/60/170248160.db2.gz	OBGQKGWHOVYCHD-UHFFFAOYSA-N	-1	2	276.252	1.060	50	30		CDEALM
CCOc1ccccc1N/N=C1\C(=O)[N-]C(=O)NC1=O	ZINC000006845678	170248161	/nfs/dbraw/zinc/24/81/61/170248161.db2.gz	OBGQKGWHOVYCHD-UHFFFAOYSA-N	-1	2	276.252	1.060	50	30		CDEALM
CC[NH+](CC)CCN1c2ccccc2/C(=N/O)C1=O	ZINC000101095623	357050838	/nfs/dbraw/zinc/05/08/38/357050838.db2.gz	YJZZWDHQRYAHEA-SQFISAMPSA-N	-1	2	261.325	1.553	50	30		CDEALM
N#Cc1c(SCC(=O)[O-])[nH]c(=O)cc1C(F)(F)F	ZINC000003440457	303178073	/nfs/dbraw/zinc/17/80/73/303178073.db2.gz	BCKNFHHFPMZJJF-UHFFFAOYSA-N	-1	2	278.211	1.442	50	30		CDEALM
Cc1nnc(NN=Cc2ccccc2C(=O)[O-])[nH]c1=O	ZINC000015015609	356404068	/nfs/dbraw/zinc/40/40/68/356404068.db2.gz	YUGQAWQXLQDMNM-AWNIVKPZSA-N	-1	2	273.252	1.030	50	30		CDEALM
O=[P@@]([O-])(O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000005494302	534855721	/nfs/dbraw/zinc/85/57/21/534855721.db2.gz	XOCOKKRWJNSWQZ-UHFFFAOYSA-N	-1	2	250.006	1.955	50	30		CDEALM
O=[P@]([O-])(O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000005494302	534855722	/nfs/dbraw/zinc/85/57/22/534855722.db2.gz	XOCOKKRWJNSWQZ-UHFFFAOYSA-N	-1	2	250.006	1.955	50	30		CDEALM
O=C([O-])Cc1sc([N-][NH+]=Cc2ccccc2)nc1O	ZINC000028050458	849005381	/nfs/dbraw/zinc/00/53/81/849005381.db2.gz	QIJOLPVMRAPYPX-VAENJDROSA-N	-1	2	277.305	1.083	50	30		CDEALM
N#C[C@@]12C(=C(O)c3cccs3)[C@]1(C#N)C(=O)[N-]C2=O	ZINC000036559007	342567208	/nfs/dbraw/zinc/56/72/08/342567208.db2.gz	XUHHHOSXNZNZJH-VTYGSRLXSA-N	-1	2	271.257	1.077	50	30		CDEALM
C=CCn1c(O)c(C[NH+]2CCCCC2)c(C)c(C#N)c1=O	ZINC000019858189	364082499	/nfs/dbraw/zinc/08/24/99/364082499.db2.gz	GOEPJSIMTAAAGV-UHFFFAOYSA-N	-1	2	287.363	1.906	50	30		CDEALM
COc1c(F)c(F)c(C(=O)CC(=O)C(=O)[O-])c(F)c1F	ZINC000100293401	356125687	/nfs/dbraw/zinc/12/56/87/356125687.db2.gz	YMDQCVBKEGTZKW-DUXPYHPUSA-N	-1	2	294.156	1.961	50	30		CDEALM
O=C1c2c(O)c(Cl)cc(O)c2C(=O)C(O)=C1[O-]	ZINC000005816893	362649311	/nfs/dbraw/zinc/64/93/11/362649311.db2.gz	RHBBSGSAUMSTEX-UHFFFAOYSA-N	-1	2	256.597	1.458	50	30	biogenic	CDEALM
O=C1c2c(O)cc(Cl)c(O)c2C(=O)C(O)=C1[O-]	ZINC000005816893	362649315	/nfs/dbraw/zinc/64/93/15/362649315.db2.gz	RHBBSGSAUMSTEX-UHFFFAOYSA-N	-1	2	256.597	1.458	50	30	biogenic	CDEALM
CCOC(=O)c1cc(C#N)c(SCC(=O)[O-])[nH]c1=O	ZINC000013683367	357249056	/nfs/dbraw/zinc/24/90/56/357249056.db2.gz	KZOBIVWPAVICID-UHFFFAOYSA-N	-1	2	282.277	1.012	50	30		CDEALM
COC(=O)c1ccc(-c2[nH]c(=O)[n-]c(=O)c2C#N)cc1	ZINC000670422571	482948759	/nfs/dbraw/zinc/94/87/59/482948759.db2.gz	YHDCPMHQTVXYMC-UHFFFAOYSA-N	-1	2	271.232	1.213	50	30		CDEALM
N#Cc1c([O-])c2c(cccc2[N+](=O)[O-])c(O)c1C#N	ZINC000002567292	303177574	/nfs/dbraw/zinc/17/75/74/303177574.db2.gz	FFSZGCAJTTUCCU-UHFFFAOYSA-N	-1	2	255.189	1.903	50	30		CDEALM
CC(C)c1ccc(N/N=C2/C(=O)[N-]C(=O)NC2=O)cc1	ZINC000003161659	390146735	/nfs/dbraw/zinc/14/67/35/390146735.db2.gz	WGUDBOHZUPVJOF-UHFFFAOYSA-N	-1	2	274.280	1.784	50	30		CDEALM
CC(C)c1ccc(N/N=C2\C(=O)[N-]C(=O)NC2=O)cc1	ZINC000003161659	390146737	/nfs/dbraw/zinc/14/67/37/390146737.db2.gz	WGUDBOHZUPVJOF-UHFFFAOYSA-N	-1	2	274.280	1.784	50	30		CDEALM
C/C(=N\c1ccccc1N)c1c(C)cc(=O)n(O)c1[O-]	ZINC000100002047	390445668	/nfs/dbraw/zinc/44/56/68/390445668.db2.gz	SGJLINMLDNLWOS-CXUHLZMHSA-N	-1	2	273.292	1.823	50	30	in-vitro	CDEALM
C/C(=N\c1ccccc1N)c1c(C)cc(=O)n([O-])c1O	ZINC000100002047	390445669	/nfs/dbraw/zinc/44/56/69/390445669.db2.gz	SGJLINMLDNLWOS-CXUHLZMHSA-N	-1	2	273.292	1.823	50	30	in-vitro	CDEALM
O=C([O-])Cc1sc([N-][NH+]=Cc2ccccc2)nc1O	ZINC000028050456	835926280	/nfs/dbraw/zinc/92/62/80/835926280.db2.gz	QIJOLPVMRAPYPX-XSHGTHSTSA-N	-1	2	277.305	1.083	50	30		CDEALM