smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])O)O2)cc1CO	ZINC000001529824	560181102	/nfs/dbraw/zinc/18/11/02/560181102.db2.gz	BTIWPBKNTZFNRI-CSMHCCOUSA-N	-1	2	337.225	-1.925	1	0	in-vitro	EAAFLM
Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O)O2)cc1CO	ZINC000001529824	560181101	/nfs/dbraw/zinc/18/11/01/560181101.db2.gz	BTIWPBKNTZFNRI-CSMHCCOUSA-N	-1	2	337.225	-1.925	1	0	in-vitro	EAAFLM
O=C([O-])c1ccc[n+]([C@H]2O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c1	ZINC000003870114	210082551	/nfs/dbraw/zinc/08/25/51/210082551.db2.gz	JOUIQRNQJGXQDC-JLIMGVALSA-O	-1	2	336.213	-1.599	1	0	in-vitro	EAAFLM
O=C([O-])c1ccc[n+]([C@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c1	ZINC000003870114	210082549	/nfs/dbraw/zinc/08/25/49/210082549.db2.gz	JOUIQRNQJGXQDC-JLIMGVALSA-O	-1	2	336.213	-1.599	1	0	in-vitro	EAAFLM
O=C([O-])c1ccc[n+]([C@@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c1	ZINC000003870115	210081794	/nfs/dbraw/zinc/08/17/94/210081794.db2.gz	JOUIQRNQJGXQDC-SGIHWFKDSA-O	-1	2	336.213	-1.599	1	0	in-vitro	EAAFLM
O=C([O-])c1ccc[n+]([C@@H]2O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c1	ZINC000003870115	210081802	/nfs/dbraw/zinc/08/18/02/210081802.db2.gz	JOUIQRNQJGXQDC-SGIHWFKDSA-O	-1	2	336.213	-1.599	1	0	in-vitro	EAAFLM
O=C([O-])c1ccc[n+]([C@H]2O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c1	ZINC000003870116	210081951	/nfs/dbraw/zinc/08/19/51/210081951.db2.gz	JOUIQRNQJGXQDC-JXUBOQSCSA-O	-1	2	336.213	-1.599	1	0	in-vitro	EAAFLM
O=C([O-])c1ccc[n+]([C@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c1	ZINC000003870116	210081946	/nfs/dbraw/zinc/08/19/46/210081946.db2.gz	JOUIQRNQJGXQDC-JXUBOQSCSA-O	-1	2	336.213	-1.599	1	0	in-vitro	EAAFLM
O=C([O-])c1ccc[n+]([C@@H]2O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c1	ZINC000003870117	210081752	/nfs/dbraw/zinc/08/17/52/210081752.db2.gz	JOUIQRNQJGXQDC-QCLAVDOMSA-O	-1	2	336.213	-1.599	1	0	in-vitro	EAAFLM
O=C([O-])c1ccc[n+]([C@@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c1	ZINC000003870117	210081749	/nfs/dbraw/zinc/08/17/49/210081749.db2.gz	JOUIQRNQJGXQDC-QCLAVDOMSA-O	-1	2	336.213	-1.599	1	0	in-vitro	EAAFLM
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO[P@](=O)([O-])O)O2)cc1F	ZINC000003871119	210082619	/nfs/dbraw/zinc/08/26/19/210082619.db2.gz	HFEKDTCAMMOLQP-LYFYHCNISA-N	-1	2	326.173	-1.567	1	0		EAAFLM
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O)O2)cc1F	ZINC000003871119	210082618	/nfs/dbraw/zinc/08/26/18/210082618.db2.gz	HFEKDTCAMMOLQP-LYFYHCNISA-N	-1	2	326.173	-1.567	1	0		EAAFLM
O=[P@@]([O-])(O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000004096516	560194167	/nfs/dbraw/zinc/19/41/67/560194167.db2.gz	VFHNNRXYOUPLDR-ZKMHSNTISA-N	-1	2	334.214	-3.727	1	0	in-vitro	EAAFLM
O=[P@]([O-])(O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000004096516	560194166	/nfs/dbraw/zinc/19/41/66/560194166.db2.gz	VFHNNRXYOUPLDR-ZKMHSNTISA-N	-1	2	334.214	-3.727	1	0	in-vitro	EAAFLM
O=[P@@]([O-])(O)OC[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004098743	560196136	/nfs/dbraw/zinc/19/61/36/560196136.db2.gz	PLJAVYDLNJODGD-LHCONQACSA-N	-1	2	334.214	-3.727	1	0	in-vitro	EAAFLM
O=[P@]([O-])(O)OC[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004098743	560196134	/nfs/dbraw/zinc/19/61/34/560196134.db2.gz	PLJAVYDLNJODGD-LHCONQACSA-N	-1	2	334.214	-3.727	1	0	in-vitro	EAAFLM
O=[P@@]([O-])(O)OC[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004098744	560196124	/nfs/dbraw/zinc/19/61/24/560196124.db2.gz	PLJAVYDLNJODGD-VMQOHUEUSA-N	-1	2	334.214	-3.727	1	0	in-vitro	EAAFLM
O=[P@]([O-])(O)OC[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004098744	560196122	/nfs/dbraw/zinc/19/61/22/560196122.db2.gz	PLJAVYDLNJODGD-VMQOHUEUSA-N	-1	2	334.214	-3.727	1	0	in-vitro	EAAFLM
C[C@](O)(P(=O)([O-])O)[P@](=O)([O-])OC[C@H](O)C[NH+]1CCOCC1	ZINC000004742309	210265564	/nfs/dbraw/zinc/26/55/64/210265564.db2.gz	PBTUUOMHVRSRTO-BDAKNGLRSA-N	-1	2	349.213	-1.275	1	0		EAAFLM
C[C@](O)(P(=O)([O-])O)[P@@](=O)([O-])OC[C@H](O)C[NH+]1CCOCC1	ZINC000004742309	210265560	/nfs/dbraw/zinc/26/55/60/210265560.db2.gz	PBTUUOMHVRSRTO-BDAKNGLRSA-N	-1	2	349.213	-1.275	1	0		EAAFLM
C[C@@](O)(P(=O)([O-])OC[C@H](O)C[NH+]1CCOCC1)[P@](=O)([O-])O	ZINC000004742309	210265555	/nfs/dbraw/zinc/26/55/55/210265555.db2.gz	PBTUUOMHVRSRTO-BDAKNGLRSA-N	-1	2	349.213	-1.275	1	0		EAAFLM
C[C@@](O)(P(=O)([O-])OC[C@H](O)C[NH+]1CCOCC1)[P@@](=O)([O-])O	ZINC000004742309	210265553	/nfs/dbraw/zinc/26/55/53/210265553.db2.gz	PBTUUOMHVRSRTO-BDAKNGLRSA-N	-1	2	349.213	-1.275	1	0		EAAFLM
O=c1[nH]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000013507076	560217600	/nfs/dbraw/zinc/21/76/00/560217600.db2.gz	RTWWRSBEQVIVBY-KVQBGUIXSA-N	-1	2	348.208	-1.829	1	0	in-vitro	EAAFLM
O=c1[nH]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000013507076	560217598	/nfs/dbraw/zinc/21/75/98/560217598.db2.gz	RTWWRSBEQVIVBY-KVQBGUIXSA-N	-1	2	348.208	-1.829	1	0	in-vitro	EAAFLM
COc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000013514791	560218150	/nfs/dbraw/zinc/21/81/50/560218150.db2.gz	GEADDYZDICTQHP-UIISKDMLSA-N	-1	2	338.209	-1.697	1	0	in-vitro	EAAFLM
COc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000013514791	560218148	/nfs/dbraw/zinc/21/81/48/560218148.db2.gz	GEADDYZDICTQHP-UIISKDMLSA-N	-1	2	338.209	-1.697	1	0	in-vitro	EAAFLM
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2F)c(=O)n1	ZINC000013516862	560218327	/nfs/dbraw/zinc/21/83/27/560218327.db2.gz	KTAATIGPZHTGOP-PXBUCIJWSA-N	-1	2	325.189	-1.469	1	0	in-vitro	EAAFLM
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2F)c(=O)n1	ZINC000013516862	560218326	/nfs/dbraw/zinc/21/83/26/560218326.db2.gz	KTAATIGPZHTGOP-PXBUCIJWSA-N	-1	2	325.189	-1.469	1	0	in-vitro	EAAFLM
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)n1	ZINC000013517205	560218309	/nfs/dbraw/zinc/21/83/09/560218309.db2.gz	BPWVHBCPZTVLLY-XVFCMESISA-N	-1	2	339.266	-1.077	1	0	in-vitro	EAAFLM
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)n1	ZINC000013517205	560218308	/nfs/dbraw/zinc/21/83/08/560218308.db2.gz	BPWVHBCPZTVLLY-XVFCMESISA-N	-1	2	339.266	-1.077	1	0	in-vitro	EAAFLM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O)C[C@H]2O)c(=O)[nH]1	ZINC000013517233	560218277	/nfs/dbraw/zinc/21/82/77/560218277.db2.gz	FDFODSATEZEUMJ-OBXARNEKSA-N	-1	2	347.224	-1.541	1	0	in-vitro	EAAFLM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O)C[C@H]2O)c(=O)[nH]1	ZINC000013517233	560218275	/nfs/dbraw/zinc/21/82/75/560218275.db2.gz	FDFODSATEZEUMJ-OBXARNEKSA-N	-1	2	347.224	-1.541	1	0	in-vitro	EAAFLM
Cn1c(=O)ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c1=O	ZINC000013517711	560218299	/nfs/dbraw/zinc/21/82/99/560218299.db2.gz	KZSHODFDDQCIMT-ZOQUXTDFSA-N	-1	2	338.209	-2.725	1	0	in-vitro	EAAFLM
Cn1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c1=O	ZINC000013517711	560218297	/nfs/dbraw/zinc/21/82/97/560218297.db2.gz	KZSHODFDDQCIMT-ZOQUXTDFSA-N	-1	2	338.209	-2.725	1	0	in-vitro	EAAFLM
Nc1ccn([C@@H]2C[C@@H](O)[C@@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)n1	ZINC000025999817	202138210	/nfs/dbraw/zinc/13/82/10/202138210.db2.gz	HCUDNKDMKTXMLJ-MTSNSDSCSA-N	-1	2	337.225	-2.056	1	0		EAAFLM
Nc1ccn([C@@H]2C[C@@H](O)[C@@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	ZINC000025999817	202138206	/nfs/dbraw/zinc/13/82/06/202138206.db2.gz	HCUDNKDMKTXMLJ-MTSNSDSCSA-N	-1	2	337.225	-2.056	1	0		EAAFLM
CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO[P@](=O)([O-])O	ZINC000026646130	202146243	/nfs/dbraw/zinc/14/62/43/202146243.db2.gz	VQVDZNOGXSOERF-UHFFFAOYSA-N	-1	2	348.252	-1.058	1	0		EAAFLM
CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO[P@@](=O)([O-])O	ZINC000026646130	202146242	/nfs/dbraw/zinc/14/62/42/202146242.db2.gz	VQVDZNOGXSOERF-UHFFFAOYSA-N	-1	2	348.252	-1.058	1	0		EAAFLM
CC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O[P@](=O)([O-])O	ZINC000028469730	202171117	/nfs/dbraw/zinc/17/11/17/202171117.db2.gz	IGLQOKTVUBAILB-VDAHYXPESA-N	-1	2	337.269	-1.535	1	0		EAAFLM
CC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O[P@@](=O)([O-])O	ZINC000028469730	202171115	/nfs/dbraw/zinc/17/11/15/202171115.db2.gz	IGLQOKTVUBAILB-VDAHYXPESA-N	-1	2	337.269	-1.535	1	0		EAAFLM
O=[P@@]([O-])(O)OC[C@H]1O[C@@H](c2[nH]nc3cncnc32)[C@H](O)[C@@H]1O	ZINC000029570920	202189435	/nfs/dbraw/zinc/18/94/35/202189435.db2.gz	NDEAHYLKDSBDCS-KBHCAIDQSA-N	-1	2	332.209	-1.376	1	0		EAAFLM
O=[P@]([O-])(O)OC[C@H]1O[C@@H](c2[nH]nc3cncnc32)[C@H](O)[C@@H]1O	ZINC000029570920	202189433	/nfs/dbraw/zinc/18/94/33/202189433.db2.gz	NDEAHYLKDSBDCS-KBHCAIDQSA-N	-1	2	332.209	-1.376	1	0		EAAFLM
C[C@@](O)(P(=O)([O-])O)[P@](=O)([O-])OC[C@@H](O)C[NH+]1CCOCC1	ZINC000031898475	202212025	/nfs/dbraw/zinc/21/20/25/202212025.db2.gz	PBTUUOMHVRSRTO-DTWKUNHWSA-N	-1	2	349.213	-1.275	1	0		EAAFLM
C[C@@](O)(P(=O)([O-])O)[P@@](=O)([O-])OC[C@@H](O)C[NH+]1CCOCC1	ZINC000031898475	202212022	/nfs/dbraw/zinc/21/20/22/202212022.db2.gz	PBTUUOMHVRSRTO-DTWKUNHWSA-N	-1	2	349.213	-1.275	1	0		EAAFLM
C[C@](O)(P(=O)([O-])OC[C@@H](O)C[NH+]1CCOCC1)[P@](=O)([O-])O	ZINC000031898475	202212020	/nfs/dbraw/zinc/21/20/20/202212020.db2.gz	PBTUUOMHVRSRTO-DTWKUNHWSA-N	-1	2	349.213	-1.275	1	0		EAAFLM
C[C@](O)(P(=O)([O-])OC[C@@H](O)C[NH+]1CCOCC1)[P@@](=O)([O-])O	ZINC000031898475	202212017	/nfs/dbraw/zinc/21/20/17/202212017.db2.gz	PBTUUOMHVRSRTO-DTWKUNHWSA-N	-1	2	349.213	-1.275	1	0		EAAFLM
Cc1cn([C@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000049089263	581092251	/nfs/dbraw/zinc/09/22/51/581092251.db2.gz	IGWHDMPTQKSDTL-PULFBKJNSA-N	-1	2	338.209	-2.426	1	0		EAAFLM
Cc1cn([C@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000049089263	581092250	/nfs/dbraw/zinc/09/22/50/581092250.db2.gz	IGWHDMPTQKSDTL-PULFBKJNSA-N	-1	2	338.209	-2.426	1	0		EAAFLM
NC(=O)C1NN=C([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)C1=O	ZINC000049803241	214033141	/nfs/dbraw/zinc/03/31/41/214033141.db2.gz	CUHDHRMGDRLFLH-FLLFQEBCSA-N	-1	2	339.197	-2.515	1	0	in-vitro	EAAFLM
NC(=O)C1NN=C([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)C1=O	ZINC000049803241	214033140	/nfs/dbraw/zinc/03/31/40/214033140.db2.gz	CUHDHRMGDRLFLH-FLLFQEBCSA-N	-1	2	339.197	-2.515	1	0	in-vitro	EAAFLM
Cc1cn([C@@H]2O[C@@H](CO[P@](=O)([O-])O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000053684381	581092142	/nfs/dbraw/zinc/09/21/42/581092142.db2.gz	IGWHDMPTQKSDTL-XZMZPDFPSA-N	-1	2	338.209	-2.426	1	0	in-vivo	EAAFLM
Cc1cn([C@@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000053684381	581092141	/nfs/dbraw/zinc/09/21/41/581092141.db2.gz	IGWHDMPTQKSDTL-XZMZPDFPSA-N	-1	2	338.209	-2.426	1	0	in-vivo	EAAFLM
O=[P@@]([O-])(O)OC[C@H]1O[C@@H](n2cc(CCO)nn2)[C@H](O)[C@@H]1O	ZINC000066078639	215007490	/nfs/dbraw/zinc/00/74/90/215007490.db2.gz	QSBIGPYSTPVRGS-FNCVBFRFSA-N	-1	2	325.214	-2.459	1	0		EAAFLM
O=[P@]([O-])(O)OC[C@H]1O[C@@H](n2cc(CCO)nn2)[C@H](O)[C@@H]1O	ZINC000066078639	215007487	/nfs/dbraw/zinc/00/74/87/215007487.db2.gz	QSBIGPYSTPVRGS-FNCVBFRFSA-N	-1	2	325.214	-2.459	1	0		EAAFLM
O=C([O-])[C@@H]1C=CC=[N+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)C1	ZINC000085552062	571781924	/nfs/dbraw/zinc/78/19/24/571781924.db2.gz	OGCWVIVNTBZPBW-VVULQXIFSA-O	-1	2	338.229	-2.104	1	0	endogenous,in-man	EAAFLM
O=C([O-])[C@@H]1C=CC=[N+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)C1	ZINC000085552062	571781920	/nfs/dbraw/zinc/78/19/20/571781920.db2.gz	OGCWVIVNTBZPBW-VVULQXIFSA-O	-1	2	338.229	-2.104	1	0	endogenous,in-man	EAAFLM
O=C([O-])[C@H]1C=CC=[N+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)C1	ZINC000085552064	571781708	/nfs/dbraw/zinc/78/17/08/571781708.db2.gz	OGCWVIVNTBZPBW-VAPHQMJDSA-O	-1	2	338.229	-2.104	1	0	endogenous,in-man	EAAFLM
O=C([O-])[C@H]1C=CC=[N+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)C1	ZINC000085552064	571781703	/nfs/dbraw/zinc/78/17/03/571781703.db2.gz	OGCWVIVNTBZPBW-VAPHQMJDSA-O	-1	2	338.229	-2.104	1	0	endogenous,in-man	EAAFLM
CO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O)O[C@H]1n1cnc(C(N)=O)n1	ZINC000166110004	532983928	/nfs/dbraw/zinc/98/39/28/532983928.db2.gz	POKDXVPNKNMPQU-MWKIOEHESA-N	-1	2	338.213	-2.240	1	0		EAAFLM
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