smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013442636	562986550	/nfs/dbraw/zinc/98/65/50/562986550.db2.gz	GGIPWEUKNCHHQV-KKUMJFAQSA-N	0	1	425.507	-0.101	1	30		IBEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(=O)O[C@H]1CC[C@H]2C(C(N)=O)=CN(C)C[C@H]21	ZINC000013839768	563012274	/nfs/dbraw/zinc/01/22/74/563012274.db2.gz	MGKZCXGFJNZKRZ-LYKUNHBBSA-N	0	1	430.527	-0.101	1	30		IBEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)N([O-])C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O	ZINC000028017537	563049967	/nfs/dbraw/zinc/04/99/67/563049967.db2.gz	QGQKSIGEHDBHND-ZPUCZNJJSA-N	0	1	434.497	-0.189	1	30		IBEFMN
CSCC[C@H]([NH3+])C(=O)N([O-])C[C@H]1O[C@@H](Cn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O	ZINC000028096656	563050533	/nfs/dbraw/zinc/05/05/33/563050533.db2.gz	QBXRNSBDHMHRQY-NPJQDHAYSA-N	0	1	438.510	-0.873	1	30		IBEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O	ZINC000028373190	563053871	/nfs/dbraw/zinc/05/38/71/563053871.db2.gz	XNWASJLYJDMXFC-NYDCOICWSA-N	0	1	429.459	-0.394	1	30		IBEFMN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@@H]1C[C@@H](O)[C@H](n2cnc3c2ncnc3N)O1	ZINC000028395528	563054549	/nfs/dbraw/zinc/05/45/49/563054549.db2.gz	ZDWROBHUHTYBLX-ZBDGHOJGSA-N	0	1	429.459	-0.394	1	30		IBEFMN
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000036330473	563092860	/nfs/dbraw/zinc/09/28/60/563092860.db2.gz	NJTSSBCQLOFUHQ-IATJYDTKSA-N	0	1	434.603	-0.270	1	30		IBEFMN
CC(C)OCCCNC(=O)CN1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1	ZINC000049033815	563136049	/nfs/dbraw/zinc/13/60/49/563136049.db2.gz	CWVJNBPGFFMXSQ-QGZVFWFLSA-N	0	1	426.587	-0.017	1	30		IBEFMN
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2CC1	ZINC000053229177	563141264	/nfs/dbraw/zinc/14/12/64/563141264.db2.gz	MNAWDQMMWDFOOT-GENZPFFZSA-N	0	1	441.521	-0.446	1	30		IBEFMN
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2CC1	ZINC000053244194	563141634	/nfs/dbraw/zinc/14/16/34/563141634.db2.gz	ACTGKPXBCPDUNM-KXJKKQRISA-N	0	1	427.494	-0.789	1	30		IBEFMN
C=C(C)[C@@H]1Cc2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c3c2O)O1	ZINC000084732390	563178792	/nfs/dbraw/zinc/17/87/92/563178792.db2.gz	DZNSXRUDBJAWGY-NHXQFOETSA-N	0	1	436.413	-0.305	1	30		IBEFMN
C=C(C)[C@H]1Cc2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c3c2O)O1	ZINC000084732394	563178810	/nfs/dbraw/zinc/17/88/10/563178810.db2.gz	DZNSXRUDBJAWGY-NCFKGQNTSA-N	0	1	436.413	-0.305	1	30		IBEFMN