smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@](O)(C(=O)O[C@@H]1CCN2CC[C@@H](CO)[C@@H]12)[C@H](C)O	ZINC000005765522	181281973	/nfs/dbraw/zinc/28/19/73/181281973.db2.gz	VHBFIBCAIUIJQC-DKBOKBLXSA-N	0	3	301.383	-0.247	1	0		DBAFHN
O=C(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc21	ZINC000026005177	581102088	/nfs/dbraw/zinc/10/20/88/581102088.db2.gz	PTVOZHMLKATFRC-FPCVCCKLSA-N	0	3	316.357	-0.376	1	0		DBAFHN
C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](NCc2nnnn2C(C)(C)C)O1	ZINC000040585149	183106023	/nfs/dbraw/zinc/10/60/23/183106023.db2.gz	YMBKVRFGNKPOPI-LYIQGSDWSA-N	0	3	312.418	-0.056	1	0		DBAFHN
CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000095559231	185379889	/nfs/dbraw/zinc/37/98/89/185379889.db2.gz	PMTZAIAYDGLNMJ-UHFFFAOYSA-N	0	3	318.381	-0.201	1	0		DBAFHN
CC(=O)N[C@@H]1[C@@H](O)[C@@H](N)[C@@H](CO)O[C@@H]1OCc1ccccc1	ZINC000027077011	182461338	/nfs/dbraw/zinc/46/13/38/182461338.db2.gz	SDTSVIDVWTWQEF-SEBNEYGDSA-N	0	3	310.350	-0.887	1	0		DBAFHN
N[C@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050028049	574415285	/nfs/dbraw/zinc/41/52/85/574415285.db2.gz	UUUBANJBUQAXIC-QWHCGFSZSA-N	0	3	309.366	-0.040	1	0	endogenous,in-vitro	DBAFHN
N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050027931	574415161	/nfs/dbraw/zinc/41/51/61/574415161.db2.gz	UUUBANJBUQAXIC-STQMWFEESA-N	0	3	309.366	-0.040	1	0	endogenous,in-vitro	DBAFHN
O=C(NC[C@H]1N[C@H](CO)[C@H](O)[C@H]1O)c1cccc2ccccc21	ZINC000026005184	581102054	/nfs/dbraw/zinc/10/20/54/581102054.db2.gz	PTVOZHMLKATFRC-WCVJEAGWSA-N	0	3	316.357	-0.376	1	0		DBAFHN
C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)CN1CCCCC1=O	ZINC000040379911	183057677	/nfs/dbraw/zinc/05/76/77/183057677.db2.gz	GDZNXYMPHWIXDM-NEPJUHHUSA-N	0	3	310.398	-0.547	1	0		DBAFHN
CCC(O)(CC)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000066099033	184389229	/nfs/dbraw/zinc/38/92/29/184389229.db2.gz	MKYWZDHWBYFRAZ-LXTVHRRPSA-N	0	3	319.442	-0.143	1	0		DBAFHN
N[C@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027210238	571740920	/nfs/dbraw/zinc/74/09/20/571740920.db2.gz	MYTOTTSMVMWVJN-OLZOCXBDSA-N	0	3	309.366	-0.040	1	0	endogenous,in-man	DBAFHN
N[C@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050028052	574415280	/nfs/dbraw/zinc/41/52/80/574415280.db2.gz	UUUBANJBUQAXIC-CHWSQXEVSA-N	0	3	309.366	-0.040	1	0	endogenous,in-vitro	DBAFHN
COC(=O)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC	ZINC000095615265	185382850	/nfs/dbraw/zinc/38/28/50/185382850.db2.gz	MALILOOWIRDKQP-NEPJUHHUSA-N	0	3	308.334	-0.223	1	0		DBAFHN
CC(=O)N[C@H]1[C@H](O)[C@@H](N)[C@H](OCc2ccccc2)O[C@@H]1CO	ZINC000027305106	190654312	/nfs/dbraw/zinc/65/43/12/190654312.db2.gz	JYTZACWEUPJXFW-KJWHEZOQSA-N	0	3	310.350	-0.887	1	0		DBAFHN
CC(C)[C@@](O)(C(=O)O[C@@H]1CCN2CC[C@@H](CO)[C@@H]12)[C@H](C)O	ZINC000017175573	182078754	/nfs/dbraw/zinc/07/87/54/182078754.db2.gz	VHBFIBCAIUIJQC-AIUMHDJVSA-N	0	3	301.383	-0.247	1	0		DBAFHN
N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027934	574415159	/nfs/dbraw/zinc/41/51/59/574415159.db2.gz	UUUBANJBUQAXIC-OLZOCXBDSA-N	0	3	309.366	-0.040	1	0	endogenous,in-vitro	DBAFHN
O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]1	ZINC000028526214	182527184	/nfs/dbraw/zinc/52/71/84/182527184.db2.gz	JFCBWRBGLGUNPH-NFAWXSAZSA-N	0	3	317.345	-0.025	1	0		DBAFHN
N[C@H](CCCC[NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027210242	571740484	/nfs/dbraw/zinc/74/04/84/571740484.db2.gz	MYTOTTSMVMWVJN-CHWSQXEVSA-N	0	3	309.366	-0.040	1	0	endogenous,in-man	DBAFHN
CC(C)[C@@](O)(C(=O)O[C@@H]1CCN2CC[C@@H](CO)[C@@H]12)[C@@H](C)O	ZINC000017175572	182078429	/nfs/dbraw/zinc/07/84/29/182078429.db2.gz	VHBFIBCAIUIJQC-JYKNGBAOSA-N	0	3	301.383	-0.247	1	0		DBAFHN
N[C@@H](CCCC[NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027210246	571740810	/nfs/dbraw/zinc/74/08/10/571740810.db2.gz	MYTOTTSMVMWVJN-QWHCGFSZSA-N	0	3	309.366	-0.040	1	0	endogenous,in-man	DBAFHN
CC(C)[C@](O)(C(=O)O[C@H]1CCN2CC[C@@H](CO)[C@@H]12)[C@@H](C)O	ZINC000058482429	184119903	/nfs/dbraw/zinc/11/99/03/184119903.db2.gz	VHBFIBCAIUIJQC-HYFYGGESSA-N	0	3	301.383	-0.247	1	0		DBAFHN
O=c1ccn([C@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]1	ZINC000013673352	181877159	/nfs/dbraw/zinc/87/71/59/181877159.db2.gz	JFCBWRBGLGUNPH-GZBFAFLISA-N	0	3	317.345	-0.025	1	0		DBAFHN
C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](NCc2nnnn2C(C)(C)C)O1	ZINC000040585151	183106197	/nfs/dbraw/zinc/10/61/97/183106197.db2.gz	YMBKVRFGNKPOPI-DNIRFERGSA-N	0	3	312.418	-0.056	1	0		DBAFHN
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCSC	ZINC000096921286	185391739	/nfs/dbraw/zinc/39/17/39/185391739.db2.gz	YXYLWAIFXDRBQA-VHSXEESVSA-N	0	3	300.384	-0.310	1	0		DBAFHN
COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCSC	ZINC000096921286	185391740	/nfs/dbraw/zinc/39/17/40/185391740.db2.gz	YXYLWAIFXDRBQA-VHSXEESVSA-N	0	3	300.384	-0.310	1	0		DBAFHN
CC(C)[C@](O)(C(=O)O[C@@H]1CCN2CC[C@@H](CO)[C@@H]12)[C@@H](C)O	ZINC000017175571	182078951	/nfs/dbraw/zinc/07/89/51/182078951.db2.gz	VHBFIBCAIUIJQC-GEJOOGBSSA-N	0	3	301.383	-0.247	1	0		DBAFHN
CN(C)CCNc1n[n+]([O-])c2c(ccc3c2CCCO3)[n+]1[O-]	ZINC000101709022	193837282	/nfs/dbraw/zinc/83/72/82/193837282.db2.gz	DSCWVSLJJPKDOU-UHFFFAOYSA-N	0	3	305.338	-0.200	1	0		DBAFHN