smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029464457	562023835	/nfs/dbraw/zinc/02/38/35/562023835.db2.gz	CUZJGZKZBQUBIR-SFTDATJTSA-N	-3	2	592.565	0.912	1	30		KCEFLL
C#CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029464460	562023846	/nfs/dbraw/zinc/02/38/46/562023846.db2.gz	CUZJGZKZBQUBIR-RTWAWAEBSA-N	-3	2	592.565	0.912	1	30		KCEFLL
C#CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029464463	562023824	/nfs/dbraw/zinc/02/38/24/562023824.db2.gz	CUZJGZKZBQUBIR-LEWJYISDSA-N	-3	2	592.565	0.912	1	30		KCEFLL
C#CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029464466	562023816	/nfs/dbraw/zinc/02/38/16/562023816.db2.gz	CUZJGZKZBQUBIR-NHCUHLMSSA-N	-3	2	592.565	0.912	1	30		KCEFLL
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000049807196	562686380	/nfs/dbraw/zinc/68/63/80/562686380.db2.gz	ODPNNMGLRWFDLB-CEERYBPPSA-N	-2	2	693.673	0.530	1	30		KCEFLL
CCOC(=O)c1nc2cc(O)c(=O)cc-2[nH]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1	ZINC000095544696	562757798	/nfs/dbraw/zinc/75/77/98/562757798.db2.gz	FAYIUVBPDRALHZ-ZZAHKKOZSA-N	-2	2	744.721	0.009	1	30		KCEFLL
Nc1nc(/C(=N/OCC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(=O)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CS[C@H]23)cs1	ZINC000095545489	562758116	/nfs/dbraw/zinc/75/81/16/562758116.db2.gz	OGEOHURXJVTLEQ-OLHVPTSWSA-N	-2	2	814.787	0.715	1	30		KCEFLL
Nc1nc(/C(=N/OCC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[NH+]4CCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)CC4)CS[C@H]23)cs1	ZINC000095548340	562759304	/nfs/dbraw/zinc/75/93/04/562759304.db2.gz	JGAGMKINVYPDOC-OGXJNOKYSA-N	-2	2	770.778	0.579	1	30		KCEFLL
Nc1nc(/C(=N/OCC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)CC4)CS[C@H]23)cs1	ZINC000095548340	562759303	/nfs/dbraw/zinc/75/93/03/562759303.db2.gz	JGAGMKINVYPDOC-OGXJNOKYSA-N	-3	2	770.778	0.579	1	30		KCEFLL
CCOC(=O)c1nc2cc(O)c(=O)cc-2[nH]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1	ZINC000095614605	562786733	/nfs/dbraw/zinc/78/67/33/562786733.db2.gz	FAYIUVBPDRALHZ-TYWSUKKTSA-N	-2	2	744.721	0.009	1	30		KCEFLL
C[C@H]1c2ccc(NC(=O)C[NH+]3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000101271794	562810122	/nfs/dbraw/zinc/81/01/22/562810122.db2.gz	OOWJRWQIPNFVDT-UFUGCNIASA-N	-2	2	584.626	0.077	1	30		KCEFLL
C[C@H]1c2ccc(NC(=O)C[NH+]3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000101271795	562810110	/nfs/dbraw/zinc/81/01/10/562810110.db2.gz	OOWJRWQIPNFVDT-QMTMLYAGSA-N	-2	2	584.626	0.077	1	30		KCEFLL
C[C@H]1c2ccc(NC(=O)C[NH+]3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000101271796	562810093	/nfs/dbraw/zinc/81/00/93/562810093.db2.gz	OOWJRWQIPNFVDT-IKESZBAYSA-N	-2	2	584.626	0.077	1	30		KCEFLL
C[C@H]1c2ccc(NC(=O)C[NH+]3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000101271797	562810097	/nfs/dbraw/zinc/81/00/97/562810097.db2.gz	OOWJRWQIPNFVDT-IETKXLQSSA-N	-2	2	584.626	0.077	1	30		KCEFLL
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1CC[NH2+]CC(F)F)CN5	ZINC000473165468	562903000	/nfs/dbraw/zinc/90/30/00/562903000.db2.gz	CKWYSJITLXJURD-AWJRKKEFSA-N	-2	2	635.640	0.903	1	30		KCEFLL
CC(=O)N(C)CC[N@H+]1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170690	562903186	/nfs/dbraw/zinc/90/31/86/562903186.db2.gz	QWLFBHGOMVRBIV-AQMQKVGBSA-N	-2	2	627.670	0.527	1	30		KCEFLL
CC(=O)N(C)CC[N@@H+]1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170690	562903185	/nfs/dbraw/zinc/90/31/85/562903185.db2.gz	QWLFBHGOMVRBIV-AQMQKVGBSA-N	-2	2	627.670	0.527	1	30		KCEFLL
CC(=O)N(C)CC[N@H+]1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170691	562903207	/nfs/dbraw/zinc/90/32/07/562903207.db2.gz	QWLFBHGOMVRBIV-OJPPGFLYSA-N	-2	2	627.670	0.527	1	30		KCEFLL
CC(=O)N(C)CC[N@@H+]1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170691	562903206	/nfs/dbraw/zinc/90/32/06/562903206.db2.gz	QWLFBHGOMVRBIV-OJPPGFLYSA-N	-2	2	627.670	0.527	1	30		KCEFLL
CC(=O)N(C)CC[N@H+]1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170693	562903193	/nfs/dbraw/zinc/90/31/93/562903193.db2.gz	QWLFBHGOMVRBIV-UXPYXVMQSA-N	-2	2	627.670	0.527	1	30		KCEFLL
CC(=O)N(C)CC[N@@H+]1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170693	562903192	/nfs/dbraw/zinc/90/31/92/562903192.db2.gz	QWLFBHGOMVRBIV-UXPYXVMQSA-N	-2	2	627.670	0.527	1	30		KCEFLL
CC(=O)N(C)CC[N@H+]1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170694	562903169	/nfs/dbraw/zinc/90/31/69/562903169.db2.gz	QWLFBHGOMVRBIV-VDVQTAJWSA-N	-2	2	627.670	0.527	1	30		KCEFLL
CC(=O)N(C)CC[N@@H+]1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170694	562903168	/nfs/dbraw/zinc/90/31/68/562903168.db2.gz	QWLFBHGOMVRBIV-VDVQTAJWSA-N	-2	2	627.670	0.527	1	30		KCEFLL