smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(=NN=Cc2ccc3ccccc3c2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000012405504	562981961	/nfs/dbraw/zinc/98/19/61/562981961.db2.gz	JQZPCJAGIGKCNN-HNYHIVMBSA-N	0	1	435.444	0.619	1	30		ICEFMN
COC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013442613	562986597	/nfs/dbraw/zinc/98/65/97/562986597.db2.gz	HRRBAXFCVQLUAU-ULQDDVLXSA-N	0	1	439.534	0.210	1	30		ICEFMN
COC(=O)[C@H](COC(=O)c1ccc(C)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013442640	562986601	/nfs/dbraw/zinc/98/66/01/562986601.db2.gz	FRSFADOLCKIPKG-JYJNAYRXSA-N	0	1	439.534	0.208	1	30		ICEFMN
NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)[O-])CCOCC3)cc12	ZINC000014960804	563016082	/nfs/dbraw/zinc/01/60/82/563016082.db2.gz	ZHHDLYHTFLCWAS-UHFFFAOYSA-N	0	1	427.870	0.705	1	30		ICEFMN
CSCC[C@@H](NC(=O)[C@@H]1CC=CCN1C(=O)[C@H]([NH2+]C[C@H](N)CS)C(C)C)C(=O)[O-]	ZINC000026396599	563031762	/nfs/dbraw/zinc/03/17/62/563031762.db2.gz	QMVHXIKYHRIFIU-XUWVNRHRSA-N	0	1	446.639	0.337	1	30		ICEFMN
CSCC[C@@H](NC(=O)[C@H]1CC=CCN1C(=O)[C@H]([NH2+]C[C@H](N)CS)C(C)C)C(=O)[O-]	ZINC000026472101	563032121	/nfs/dbraw/zinc/03/21/21/563032121.db2.gz	QMVHXIKYHRIFIU-ZJIFWQFVSA-N	0	1	446.639	0.337	1	30		ICEFMN
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH2+]C[C@@H](N)CS)C(C)C)C(C)C)C(=O)[O-]	ZINC000028000701	563049132	/nfs/dbraw/zinc/04/91/32/563049132.db2.gz	TWJSJIXCCAKENP-QPSCCSFWSA-N	0	1	436.644	0.321	1	30		ICEFMN
COC(=O)[C@H](Cc1cccc(OC(C)=O)c1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000029339012	563078393	/nfs/dbraw/zinc/07/83/93/563078393.db2.gz	DNDAGHDQRMFTRT-ULQDDVLXSA-N	0	1	439.534	0.210	1	30		ICEFMN
O=C(C[C@@H]1CN[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCCC1	ZINC000040952759	563114180	/nfs/dbraw/zinc/11/41/80/563114180.db2.gz	JUKNHBAVDHQUJP-LMNJBCLMSA-N	0	1	443.548	0.447	1	30		ICEFMN
O=C(C[C@H]1CN[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCCC1	ZINC000040952761	563114178	/nfs/dbraw/zinc/11/41/78/563114178.db2.gz	JUKNHBAVDHQUJP-CUWPLCDZSA-N	0	1	443.548	0.447	1	30		ICEFMN
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)CN)cc1	ZINC000072104724	563162914	/nfs/dbraw/zinc/16/29/14/563162914.db2.gz	SVRNOPFRLZARCJ-SFHVURJKSA-N	0	1	428.445	0.430	1	30		ICEFMN