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)[C@@H]1CC=C(C[N@H+]2C[C@H](NC(=O)c3ccccc3-n3cccn3)C[C@H]2C(=O)OC)CC1	ZINC000015006505	556724625	/nfs/dbraw/zinc/72/46/25/556724625.db2.gz	CNSDQVNZRFUPTM-LGVFNWMJSA-N	1	2	448.567	3.521	10	30		IHEELO
C=C(C)[C@@H]1CC=C(C[N@@H+]2C[C@H](NC(=O)c3ccccc3-n3cccn3)C[C@H]2C(=O)OC)CC1	ZINC000015006505	556724630	/nfs/dbraw/zinc/72/46/30/556724630.db2.gz	CNSDQVNZRFUPTM-LGVFNWMJSA-N	1	2	448.567	3.521	10	30		IHEELO
C#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2nc[nH+]c3N)C1	ZINC000096167582	563195219	/nfs/dbraw/zinc/19/52/19/563195219.db2.gz	NAQYQSPFDLXJIK-GOSISDBHSA-N	1	2	438.491	3.665	10	30		IHEELO
COCC[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)COc1cccc(Cl)c1)C2	ZINC000097096354	556984374	/nfs/dbraw/zinc/98/43/74/556984374.db2.gz	QZHFBPGSCPGJCL-HSZRJFAPSA-N	1	2	442.947	3.663	10	30		IHEELO
Cc1cc(C#N)cc(C)c1Nc1cc[nH+]c(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1	ZINC000064549146	563155639	/nfs/dbraw/zinc/15/56/39/563155639.db2.gz	JAPBEUUVCDEABS-UHFFFAOYSA-N	1	2	441.539	3.889	10	30		IHEELO
C#CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2nc[nH+]c3N)C1	ZINC000096167581	563195239	/nfs/dbraw/zinc/19/52/39/563195239.db2.gz	NAQYQSPFDLXJIK-SFHVURJKSA-N	1	2	438.491	3.665	10	30		IHEELO
N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3n[nH]c4c3COc3ccccc3-4)cc2)CC1	ZINC000023333191	557346969	/nfs/dbraw/zinc/34/69/69/557346969.db2.gz	COXQTZYKFQGUBO-UHFFFAOYSA-N	1	2	427.508	3.698	10	30		IHEELO
N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3[nH]nc4c3COc3ccccc3-4)cc2)CC1	ZINC000023333191	557346972	/nfs/dbraw/zinc/34/69/72/557346972.db2.gz	COXQTZYKFQGUBO-UHFFFAOYSA-N	1	2	427.508	3.698	10	30		IHEELO
C=CCNC(=O)N1CCc2[nH+]c(N(C)Cc3ccccc3)nc(N3CCC(C)CC3)c2C1	ZINC000034679158	555798363	/nfs/dbraw/zinc/79/83/63/555798363.db2.gz	IGDJXMUCRUWYGF-UHFFFAOYSA-N	1	2	434.588	3.603	10	30		IHEELO
COCC[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)COc1cccc(Cl)c1)C2	ZINC000097096357	556984270	/nfs/dbraw/zinc/98/42/70/556984270.db2.gz	QZHFBPGSCPGJCL-QHCPKHFHSA-N	1	2	442.947	3.663	10	30		IHEELO