smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CC[C@@H](C(=O)[O-])C1=C([O-])C(=Cc2cn(-c3ccccc3)nc2C(=O)[O-])SC1=S	ZINC000096306081	130056143	/nfs/dbraw/zinc/05/61/43/130056143.db2.gz	CKHDEPMCJCKOOM-AMZXMIAXSA-N	-4	3	460.489	2.737	40	30		JFEBHL
CN(C)c1ccc(/C=N\c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)cc1	ZINC000017300172	556253362	/nfs/dbraw/zinc/25/33/62/556253362.db2.gz	PCVMQTPSGLVYNX-JAIQZWGSSA-N	-3	3	450.494	2.855	40	30		JFEBHL
O=C([O-])CC[C@H](C(=O)[O-])C1=C([O-])C(=Cc2cn(-c3ccccc3)nc2C(=O)[O-])SC1=S	ZINC000096306084	130056336	/nfs/dbraw/zinc/05/63/36/130056336.db2.gz	CKHDEPMCJCKOOM-KDUJCLPVSA-N	-4	3	460.489	2.737	40	30		JFEBHL
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@]([O-])(C(F)(F)F)O[C@]1([O-])C(F)(F)F	ZINC000016930481	556180708	/nfs/dbraw/zinc/18/07/08/556180708.db2.gz	LNLVNGRKHMAXPJ-FPISHFTHSA-N	-2	3	492.340	2.800	40	30		JFEBHL
CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1([O-])C(F)(F)F	ZINC000016930489	556180729	/nfs/dbraw/zinc/18/07/29/556180729.db2.gz	LNLVNGRKHMAXPJ-HJUPKNEGSA-N	-2	3	492.340	2.800	40	30		JFEBHL
O=C([O-])CC[C@H](C(=O)[O-])C1=C([O-])C(=Cc2cn(-c3ccccc3)nc2C(=O)[O-])SC1=S	ZINC000096306083	130056356	/nfs/dbraw/zinc/05/63/56/130056356.db2.gz	CKHDEPMCJCKOOM-XFJUGBFOSA-N	-4	3	460.489	2.737	40	30		JFEBHL
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1([O-])C(F)(F)F	ZINC000016930477	556180717	/nfs/dbraw/zinc/18/07/17/556180717.db2.gz	LNLVNGRKHMAXPJ-NKPGLDSYSA-N	-2	3	492.340	2.800	40	30		JFEBHL
C=CCN1C(=O)/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)[N-]C1=S	ZINC000408902579	570069397	/nfs/dbraw/zinc/06/93/97/570069397.db2.gz	KLAYWVURRBKQOB-UITAMQMPSA-N	-2	3	493.120	2.572	40	30		JFEBHL
C=CCN1C(=O)/C(=C/c2cc(OC)c([O-])c(Br)c2Br)C(=O)[N-]C1=S	ZINC000059565729	569606919	/nfs/dbraw/zinc/60/69/19/569606919.db2.gz	IBFXYEPZAPVIJD-VMPITWQZSA-N	-2	3	476.146	2.739	40	30		JFEBHL
O=C(CSc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2)[n-]1)NC1CC1	ZINC000020428745	527050048	/nfs/dbraw/zinc/05/00/48/527050048.db2.gz	UEXURBCYSYFSME-YAXRCOADSA-N	-2	3	490.181	2.852	40	30		JFEBHL
O=C(CSc1nnc([N-][NH+]=Cc2cc(Br)c([O-])c(Br)c2)[n-]1)NC1CC1	ZINC000020428745	527050053	/nfs/dbraw/zinc/05/00/53/527050053.db2.gz	UEXURBCYSYFSME-YAXRCOADSA-N	-2	3	490.181	2.852	40	30		JFEBHL
O=C([O-])CC[C@@H](C(=O)[O-])C1=C([O-])C(=Cc2cn(-c3ccccc3)nc2C(=O)[O-])SC1=S	ZINC000096306082	130056128	/nfs/dbraw/zinc/05/61/28/130056128.db2.gz	CKHDEPMCJCKOOM-LJIOFZCZSA-N	-4	3	460.489	2.737	40	30		JFEBHL
CCOC(=O)c1cc(N=C(C)c2c(=O)oc(C)cc2OC(=O)C(C(C)=O)=C([O-])C=C(C)[O-])[nH]n1	ZINC000103910754	569838952	/nfs/dbraw/zinc/83/89/52/569838952.db2.gz	IEYBENFFFGVMDZ-VSVLKDTJSA-N	-2	3	473.438	2.757	40	30		JFEBHL
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1([O-])C(F)(F)F	ZINC000016930485	556180655	/nfs/dbraw/zinc/18/06/55/556180655.db2.gz	LNLVNGRKHMAXPJ-KYQOMENCSA-N	-2	3	492.340	2.800	40	30		JFEBHL