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(=N\Nc1nnc([S-])n1N)c1c([O-])cc(C)oc1=O	ZINC000016952777	348051142	/nfs/dbraw/zinc/05/11/42/348051142.db2.gz	ANCIESRAROQVOH-LFYBBSHMSA-N	-2	1	296.312	0.084	40	30		CCEBML
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)P(=O)([O-])[O-]	ZINC000003954529	347988539	/nfs/dbraw/zinc/98/85/39/347988539.db2.gz	YNZCDMKQVUVWQC-CSKARUKUSA-N	-2	1	292.253	0.784	40	30	in-vitro	CCEBML
COc1c(O)ccc(C(=O)[O-])c1CN=Nc1nn[n-]n1	ZINC000006453535	170202317	/nfs/dbraw/zinc/20/23/17/170202317.db2.gz	NSHYEYGHYGNHQQ-NYYWCZLTSA-N	-2	1	278.228	0.058	40	30		CCEBML
O=c1cc([O-])nc(N=Cc2cc([N+](=O)[O-])ccc2[O-])[nH]1	ZINC000016385643	348047187	/nfs/dbraw/zinc/04/71/87/348047187.db2.gz	IEAPTQLOGKQWPX-LFYBBSHMSA-N	-2	1	276.208	0.840	40	30		CCEBML
COC(=O)C(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1[O-]	ZINC000020220363	171082141	/nfs/dbraw/zinc/08/21/41/171082141.db2.gz	GYMZTROKSKHOLU-MDWZMJQESA-N	-2	1	264.197	0.765	40	30		CCEBML
O=Cc1c(=O)[n-]c(=S)n(-c2ccc(Cl)cc2)c1[O-]	ZINC000100932227	349660081	/nfs/dbraw/zinc/66/00/81/349660081.db2.gz	SNAWOOWLKPWJSJ-MRVPVSSYSA-N	-2	1	282.708	0.903	40	30		CCEBML
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)P(=O)([O-])[O-]	ZINC000013099494	348024776	/nfs/dbraw/zinc/02/47/76/348024776.db2.gz	YNZCDMKQVUVWQC-NTMALXAHSA-N	-2	1	292.253	0.784	40	30	in-vitro	CCEBML
c1nnc(N=NC(=[NH+][N-]c2nnn[n-]2)c2ccccc2)[n-]1	ZINC000025583527	388816938	/nfs/dbraw/zinc/81/69/38/388816938.db2.gz	YVRJLCNQVBUIQQ-KBJOYVHUSA-N	-2	1	283.259	0.875	40	30		CCEBML
O=Cc1c(=O)[n-]c(=S)n(-c2ccc(Cl)cc2)c1[O-]	ZINC000100932228	349659882	/nfs/dbraw/zinc/65/98/82/349659882.db2.gz	SNAWOOWLKPWJSJ-QMMMGPOBSA-N	-2	1	282.708	0.903	40	30		CCEBML
O=C(C/C(=N/[O-])C(=O)NO)c1ccc([O-])cc1O	ZINC000017142030	348052569	/nfs/dbraw/zinc/05/25/69/348052569.db2.gz	JKYBEBNHZKPBNE-XFFZJAGNSA-N	-2	1	254.198	0.006	40	30		CCEBML
O=C(C/C(=N\[O-])C(=O)NO)c1ccc([O-])cc1O	ZINC000104238308	349712880	/nfs/dbraw/zinc/71/28/80/349712880.db2.gz	JKYBEBNHZKPBNE-YRNVUSSQSA-N	-2	1	254.198	0.006	40	30		CCEBML