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@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000022613617	563025743	/nfs/dbraw/zinc/02/57/43/563025743.db2.gz	MEKHECOZPWYBAR-WRBNWDBCSA-N	-1	3	446.456	-1.183	1	30		IAEFHM
C[C@@H]1NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O	ZINC000027548922	563043457	/nfs/dbraw/zinc/04/34/57/563043457.db2.gz	ICSUPTZKVJGDQG-XDQVBPFNSA-N	-1	3	425.486	-1.059	1	30		IAEFHM
NC(=O)[C@@H]1C[C@@H]([N-]C(=O)C(F)(F)F)CN1C(=O)[C@H](N)CCCNC(N)=N[N+](=O)[O-]	ZINC000027753232	563046848	/nfs/dbraw/zinc/04/68/48/563046848.db2.gz	JWXBKXQVYNNJSR-PRJMDXOYSA-N	-1	3	426.356	-2.677	1	30		IAEFHM
NC(=O)[C@@H]1C[C@@H]([N-]C(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-]	ZINC000027753249	563046801	/nfs/dbraw/zinc/04/68/01/563046801.db2.gz	JWXBKXQVYNNJSR-CSMHCCOUSA-N	-1	3	426.356	-2.677	1	30		IAEFHM
NC(=O)[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-]	ZINC000027753266	563046782	/nfs/dbraw/zinc/04/67/82/563046782.db2.gz	JWXBKXQVYNNJSR-FXQIFTODSA-N	-1	3	426.356	-2.677	1	30		IAEFHM
NC(=O)[C@H]1C[C@H]([N-]C(=O)C(F)(F)F)CN1C(=O)[C@H](N)CCCNC(N)=N[N+](=O)[O-]	ZINC000027764892	563047025	/nfs/dbraw/zinc/04/70/25/563047025.db2.gz	JWXBKXQVYNNJSR-XLPZGREQSA-N	-1	3	426.356	-2.677	1	30		IAEFHM
NC(=O)[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)CN1C(=O)[C@H](N)CCCNC(N)=N[N+](=O)[O-]	ZINC000027764899	563046978	/nfs/dbraw/zinc/04/69/78/563046978.db2.gz	JWXBKXQVYNNJSR-RNJXMRFFSA-N	-1	3	426.356	-2.677	1	30		IAEFHM
CSCC[C@H](N)C(=O)N([O-])C[C@H]1O[C@@H](Cn2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028013323	563049772	/nfs/dbraw/zinc/04/97/72/563049772.db2.gz	VINQRXNVALRROK-VKISENBKSA-N	-1	3	427.487	-1.804	1	30		IAEFHM
CSCC[C@H](N)C(=O)N([O-])C[C@H]1O[C@@H](CCn2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028087981	563050237	/nfs/dbraw/zinc/05/02/37/563050237.db2.gz	IHSLRYXBRZXISD-CVNCSBKSSA-N	-1	3	441.514	-1.414	1	30		IAEFHM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]2CCN2)[C@@H](O)[C@H]1O	ZINC000040424233	563102895	/nfs/dbraw/zinc/10/28/95/563102895.db2.gz	DQFRXHHGQUUTOL-XLZJSAHRSA-N	-1	3	429.415	-2.393	1	30		IAEFHM
COc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-])cc1	ZINC000045365603	563132962	/nfs/dbraw/zinc/13/29/62/563132962.db2.gz	QHCIIJUTJLVXGC-GWCFXTLKSA-N	-1	3	439.429	-1.320	1	30		IAEFHM
NC(=O)[C@H]1C[C@@H]([N-]C(=O)C(F)(F)F)CN1C(=O)[C@H](N)CCCNC(N)=N[N+](=O)[O-]	ZINC000053242893	563141459	/nfs/dbraw/zinc/14/14/59/563141459.db2.gz	JWXBKXQVYNNJSR-BWZBUEFSSA-N	-1	3	426.356	-2.677	1	30		IAEFHM
NC(=O)[C@H]1C[C@H]([N-]C(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-]	ZINC000053243596	563141445	/nfs/dbraw/zinc/14/14/45/563141445.db2.gz	JWXBKXQVYNNJSR-BIIVOSGPSA-N	-1	3	426.356	-2.677	1	30		IAEFHM
C=C1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000058614476	563145881	/nfs/dbraw/zinc/14/58/81/563145881.db2.gz	OWJANFORWMMHIA-LMPMTGHXSA-N	-1	3	444.440	-1.273	1	30		IAEFHM
NC(=O)[C@H]1C[C@@H]([N-]C(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-]	ZINC000087698026	563180085	/nfs/dbraw/zinc/18/00/85/563180085.db2.gz	JWXBKXQVYNNJSR-GJMOJQLCSA-N	-1	3	426.356	-2.677	1	30		IAEFHM