smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@H](C)O1	ZINC000058648641	563208579	/nfs/dbraw/zinc/20/85/79/563208579.db2.gz	UTXTXCVQYWYXAD-WTPVCQSKSA-N	0	3	495.528	2.943	1	10		JFCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@H](C)O1	ZINC000058648641	563208580	/nfs/dbraw/zinc/20/85/80/563208580.db2.gz	UTXTXCVQYWYXAD-WTPVCQSKSA-N	0	3	495.528	2.943	1	10		JFCFHN
CN(C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)NCc1ccc(N)cc1	ZINC000013557190	562973912	/nfs/dbraw/zinc/97/39/12/562973912.db2.gz	YVAXKZSHRIZAFJ-UHFFFAOYSA-N	0	3	490.608	2.657	1	10		JFCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@@H](C)O1	ZINC000027526863	563045653	/nfs/dbraw/zinc/04/56/53/563045653.db2.gz	UTXTXCVQYWYXAD-DDLWTVBGSA-N	0	3	495.528	2.943	1	10		JFCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@@H](C)O1	ZINC000027526863	563045655	/nfs/dbraw/zinc/04/56/55/563045655.db2.gz	UTXTXCVQYWYXAD-DDLWTVBGSA-N	0	3	495.528	2.943	1	10		JFCFHN
CN(C)CCNC(=O)c1cccc2nc3ccc4c(OCCN5CCOCC5)cccc4c3nc21	ZINC000027768663	563051630	/nfs/dbraw/zinc/05/16/30/563051630.db2.gz	HQZUKGPRUDMBEC-UHFFFAOYSA-N	0	3	473.577	2.939	1	10		JFCFHN
CNC(=O)c1cc2c(s1)c(NCCN(C)C)c1c(c2NCCN(C)C)C(=O)c2ccccc2C1=O	ZINC000040892365	563153267	/nfs/dbraw/zinc/15/32/67/563153267.db2.gz	AJJONCRHHPZQJO-UHFFFAOYSA-N	0	3	493.633	2.983	1	10		JFCFHN
CN(C(=O)[C@@H]1CN(S(=O)(=O)c2cccc3nsnc32)c2ccccc21)C1CCN(C)CC1	ZINC000049035212	563198668	/nfs/dbraw/zinc/19/86/68/563198668.db2.gz	XLFYBBFQPXGDRB-QGZVFWFLSA-N	0	3	471.608	2.536	1	10		JFCFHN
NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1	ZINC000026844787	563037006	/nfs/dbraw/zinc/03/70/06/563037006.db2.gz	XCOGHDFCFAAFKO-UHFFFAOYSA-N	0	3	494.533	2.856	1	10		JFCFHN
CN(C(=O)[C@H]1CN(S(=O)(=O)c2cccc3nsnc32)c2ccccc21)C1CCN(C)CC1	ZINC000049035214	563198698	/nfs/dbraw/zinc/19/86/98/563198698.db2.gz	XLFYBBFQPXGDRB-KRWDZBQOSA-N	0	3	471.608	2.536	1	10		JFCFHN
CC[C@@]1(C(=O)NCCN2CCCCC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	ZINC000040401265	563139511	/nfs/dbraw/zinc/13/95/11/563139511.db2.gz	ZLICISHXTZFAOY-HHHXNRCGSA-N	0	3	472.545	2.803	1	10		JFCFHN
COc1cc2c3c(n(CCN(C)C)c(=O)c2cc1OC)-c1ccc(OCCN(C)C)cc1C3=O	ZINC000045497592	563196132	/nfs/dbraw/zinc/19/61/32/563196132.db2.gz	UMPNEILIWMPHIU-UHFFFAOYSA-N	0	3	465.550	2.732	1	10		JFCFHN
COc1cc2c3c(n(CCCNCC(OC)OC)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000027650732	563048632	/nfs/dbraw/zinc/04/86/32/563048632.db2.gz	PEKKBCHVPPPQBM-UHFFFAOYSA-N	0	3	496.516	2.557	1	10		JFCFHN
CCN(CCNC(=O)[C@@H](N)[C@@H](C)O)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O	ZINC000045284774	563183705	/nfs/dbraw/zinc/18/37/05/563183705.db2.gz	OXJCULJANWWDNP-CMJOXMDJSA-N	0	3	471.989	2.984	1	10		JFCFHN
CN(C)CCNC(=O)c1cc2cc(OCCN3CCOCC3)ccc2c2nc3ccccc3nc12	ZINC000013586919	562976789	/nfs/dbraw/zinc/97/67/89/562976789.db2.gz	LBKURFZYHMFJQI-UHFFFAOYSA-N	0	3	473.577	2.939	1	10		JFCFHN