smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cn([C@H]2C[C@H](O)[C@@H](CSCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000169335361	197743366	/nfs/dbraw/zinc/74/33/66/197743366.db2.gz	RFLJOBFTRJGQFG-DJLDLDEBSA-N	-1	0	316.335	-0.689	1	0		DBAFRM
CN1C(=O)Nc2ccccc2[C@@]12NC(=O)N(CC(=O)[O-])C2=O	ZINC000013455858	181852113	/nfs/dbraw/zinc/85/21/13/181852113.db2.gz	ZULHEGWJUUZXPS-CYBMUJFWSA-N	-1	0	304.262	-0.047	1	0		DBAFRM
C/C=C/[S@](=O)C[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261409	571738505	/nfs/dbraw/zinc/73/85/05/571738505.db2.gz	LMNDKWXDMBGGAL-SHIHULGYSA-N	-1	0	306.340	-0.970	1	0	endogenous,in-man	DBAFRM
Nc1nc2c(nnn2COCCCC[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000013604186	581100433	/nfs/dbraw/zinc/10/04/33/581100433.db2.gz	ORKGRMGLMOIQME-UHFFFAOYSA-N	-1	0	318.230	-0.559	1	0		DBAFRM
C[C@@H](OCCn1cnc2c1nc(N)[nH]c2=O)[P@@](=O)([O-])O	ZINC000003599970	181038862	/nfs/dbraw/zinc/03/88/62/181038862.db2.gz	BDNRZICSUNENSI-YFKPBYRVSA-N	-1	0	303.215	-0.758	1	0		DBAFRM
O=c1[nH]c(=S)[n-]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nsc21	ZINC000005542696	181255541	/nfs/dbraw/zinc/25/55/41/181255541.db2.gz	ANMZLGUZOQSFCR-ANINJMQJSA-N	-1	0	317.348	-0.804	1	0		DBAFRM
O=C([O-])c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	ZINC000040403116	183061355	/nfs/dbraw/zinc/06/13/55/183061355.db2.gz	YIBCNIAUDQMKRO-VIFPVBQESA-N	-1	0	302.242	-0.214	1	0		DBAFRM
CC(=O)NCCS[C@H]1C[C@H]2[C@H]([C@@H](C)O)C(=O)N2[C@H]1C(=O)[O-]	ZINC000013367593	560214951	/nfs/dbraw/zinc/21/49/51/560214951.db2.gz	ARJTYOGGADEZMH-VQFQEQAESA-N	-1	0	316.379	-0.711	1	0	in-vitro	DBAFRM
C/C=C/[S@@](=O)C[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261407	571738411	/nfs/dbraw/zinc/73/84/11/571738411.db2.gz	LMNDKWXDMBGGAL-KCLIEEBKSA-N	-1	0	306.340	-0.970	1	0	endogenous,in-man	DBAFRM
O=c1[nH]cnc2c(C[NH2+][C@@H](CO)COP(=O)([O-])[O-])c[nH]c21	ZINC000096917765	185391459	/nfs/dbraw/zinc/39/14/59/185391459.db2.gz	OICBWUCRIUYBNO-ZETCQYMHSA-N	-1	0	318.226	-0.777	1	0		DBAFRM
O=c1[nH]c(=S)[n-]c2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nsc21	ZINC000005542698	181255160	/nfs/dbraw/zinc/25/51/60/181255160.db2.gz	ANMZLGUZOQSFCR-RVEQKTNFSA-N	-1	0	317.348	-0.804	1	0		DBAFRM
O=c1[nH]c(=S)[n-]c2c([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nsc21	ZINC000195517397	201396801	/nfs/dbraw/zinc/39/68/01/201396801.db2.gz	ANMZLGUZOQSFCR-PSDFELBUSA-N	-1	0	317.348	-0.804	1	0		DBAFRM
NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)[O-])c1	ZINC000013825325	181903227	/nfs/dbraw/zinc/90/32/27/181903227.db2.gz	BXAOMTFOZXOBNK-UHFFFAOYSA-N	-1	0	323.348	-0.812	1	0		DBAFRM
C[C@]1(/C=C/c2nnco2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O	ZINC000027195665	182464265	/nfs/dbraw/zinc/46/42/65/182464265.db2.gz	KAEPTPQWZGRRAW-LEIMAAAASA-N	-1	0	313.291	-0.719	1	0		DBAFRM
CCO[P@](=O)([O-])C1=C[C@H](O)[C@@H](NC(C)=O)[C@H](OCCO)C1	ZINC000040828506	183138013	/nfs/dbraw/zinc/13/80/13/183138013.db2.gz	ICRBQTIDEOOSJE-QJPTWQEYSA-N	-1	0	323.282	-0.261	1	0		DBAFRM
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)O)[C@@H]2C1	ZINC000014766035	560225946	/nfs/dbraw/zinc/22/59/46/560225946.db2.gz	VUDXUIMGYZQRKK-HKPALBBZSA-N	-1	0	314.363	-0.237	1	0	in-vitro	DBAFRM
C/C=C/[S@@](=O)C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261403	571738586	/nfs/dbraw/zinc/73/85/86/571738586.db2.gz	LMNDKWXDMBGGAL-ONELKTJESA-N	-1	0	306.340	-0.970	1	0	endogenous,in-man	DBAFRM
C/C=C/[S@](=O)C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261405	571738625	/nfs/dbraw/zinc/73/86/25/571738625.db2.gz	LMNDKWXDMBGGAL-YPTYJSNQSA-N	-1	0	306.340	-0.970	1	0	endogenous,in-man	DBAFRM
C[C@@H](C[P@@](=O)([O-])O)OCCn1cnc2c1ncnc2N	ZINC000072178512	191070599	/nfs/dbraw/zinc/07/05/99/191070599.db2.gz	XHJZUTJRRJKOQX-ZETCQYMHSA-N	-1	0	301.243	-0.009	1	0		DBAFRM
Cc1cn([C@H]2C=C[C@@H](OC[P@@](=O)([O-])O)C2)c(=O)[nH]c1=O	ZINC000003776205	181045533	/nfs/dbraw/zinc/04/55/33/181045533.db2.gz	FPPFSGUPHHAWNU-DTWKUNHWSA-N	-1	0	302.223	-0.134	1	0		DBAFRM
Nc1nccc2c1ncn2C[C@@H](CO)OC[P@@](=O)([O-])O	ZINC000006584875	181357555	/nfs/dbraw/zinc/35/75/55/181357555.db2.gz	VMSMFSYUPGEFIX-ZETCQYMHSA-N	-1	0	302.227	-0.474	1	0		DBAFRM
O=C([O-])c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	ZINC000040403113	183061553	/nfs/dbraw/zinc/06/15/53/183061553.db2.gz	YIBCNIAUDQMKRO-SECBINFHSA-N	-1	0	302.242	-0.214	1	0		DBAFRM
NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439655	183067459	/nfs/dbraw/zinc/06/74/59/183067459.db2.gz	RGGVDKVXLBOLNS-JQWIXIFHSA-N	-1	0	318.333	-0.518	1	0	endogenous,in-man	DBAFRM
Nc1nc(=O)c2c([nH]1)N(C[C@H]1CO[P@@](=O)([O-])CO1)CN2	ZINC000042922922	183318921	/nfs/dbraw/zinc/31/89/21/183318921.db2.gz	KKWHQBVJXYTUHZ-YFKPBYRVSA-N	-1	0	303.215	-0.900	1	0		DBAFRM
Nc1ncnc2c1ncn2C[C@H](CF)OCC[P@@](=O)([O-])O	ZINC000096913314	185391310	/nfs/dbraw/zinc/39/13/10/185391310.db2.gz	PUGCDFLMNODCLJ-ZETCQYMHSA-N	-1	0	319.233	-0.059	1	0		DBAFRM
C[C@@]1(CS(=O)(=O)CCS(=O)(=O)[O-])COC(=O)N1Cl	ZINC000071331305	190958966	/nfs/dbraw/zinc/95/89/66/190958966.db2.gz	PSZMYGXDCWKPCC-ZETCQYMHSA-N	-1	0	321.760	-0.346	1	0		DBAFRM
Nc1ncnc2c1ncn2COC1COP(=O)([O-])OC1	ZINC000003600466	181038770	/nfs/dbraw/zinc/03/87/70/181038770.db2.gz	WQSUYXYJMZWFMK-UHFFFAOYSA-N	-1	0	301.199	-0.102	1	0		DBAFRM
O=C([O-])COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	ZINC000040423071	183064975	/nfs/dbraw/zinc/06/49/75/183064975.db2.gz	NWUKKQQQHSJWJG-UHFFFAOYSA-N	-1	0	300.248	-0.396	1	0		DBAFRM
CC(=O)NCCS[C@H]1C[C@H]2[C@@H]([C@H](C)O)C(=O)N2[C@H]1C(=O)[O-]	ZINC000013367584	560214965	/nfs/dbraw/zinc/21/49/65/560214965.db2.gz	ARJTYOGGADEZMH-FLRBJKBBSA-N	-1	0	316.379	-0.711	1	0	in-vitro	DBAFRM
NC(=O)C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027132	571766332	/nfs/dbraw/zinc/76/63/32/571766332.db2.gz	RGGVDKVXLBOLNS-CMPLNLGQSA-N	-1	0	318.333	-0.518	1	0	endogenous,in-man	DBAFRM
O=C(COc1ccccc1)N[C@H]1CON(S(=O)(=O)[O-])C1=O	ZINC000029245829	190656078	/nfs/dbraw/zinc/65/60/78/190656078.db2.gz	GZURGRMCNMEDQJ-VIFPVBQESA-N	-1	0	316.291	-0.873	1	0		DBAFRM
O=C([O-])c1ccc(NCC2=N[C@H]3C(=O)NC(=O)N[C@@H]3N2)cc1	ZINC000084732369	192462863	/nfs/dbraw/zinc/46/28/63/192462863.db2.gz	PDBUNWHABMRVDN-ZJUUUORDSA-N	-1	0	303.278	-0.463	1	0		DBAFRM
Nc1nc2c(ncn2COC2COP(=O)([O-])OC2)c(=O)[nH]1	ZINC000001551187	180872844	/nfs/dbraw/zinc/87/28/44/180872844.db2.gz	MWPCMYIIXPYDAK-UHFFFAOYSA-N	-1	0	317.198	-0.808	1	0		DBAFRM
Nc1nc2c(ncn2C[C@@H]2CC[C@@H]([P@@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000003842542	181047994	/nfs/dbraw/zinc/04/79/94/181047994.db2.gz	WMVVWDCCZZNNEX-NTSWFWBYSA-N	-1	0	315.226	-0.615	1	0		DBAFRM
O=C([O-])[C@@H](CCO)On1c(=O)[nH]c2cc(Cl)ccc2c1=O	ZINC000035050326	182750054	/nfs/dbraw/zinc/75/00/54/182750054.db2.gz	NJMDFSKENPVXEP-SECBINFHSA-N	-1	0	314.681	-0.393	1	0		DBAFRM
CS(=O)(=O)N1CCC(n2cc(-c3nc(=O)o[n-]3)nn2)CC1	ZINC000040954353	183150669	/nfs/dbraw/zinc/15/06/69/183150669.db2.gz	IBUUSTXDCICVQJ-UHFFFAOYSA-N	-1	0	314.327	-0.782	1	0		DBAFRM
C[C@H](C[P@@](=O)([O-])O)OCCn1cnc2c1nc(N)nc2N	ZINC000072176734	191070385	/nfs/dbraw/zinc/07/03/85/191070385.db2.gz	OABXHQHAUIACOJ-ZCFIWIBFSA-N	-1	0	316.258	-0.427	1	0		DBAFRM
Cc1nc2c(nc(N)[nH]c2=O)n1CCOC[P@@](=O)([O-])O	ZINC000003599968	181038991	/nfs/dbraw/zinc/03/89/91/181038991.db2.gz	PYZHSUMOIMKOSJ-UHFFFAOYSA-N	-1	0	303.215	-0.838	1	0		DBAFRM
C[C@H](OCCn1cnc2c1nc(N)[nH]c2=O)[P@@](=O)([O-])O	ZINC000003599971	181039122	/nfs/dbraw/zinc/03/91/22/181039122.db2.gz	BDNRZICSUNENSI-RXMQYKEDSA-N	-1	0	303.215	-0.758	1	0		DBAFRM
C/C(=C\CNc1ncnc2c1ncn2C[C@H]([NH3+])C(=O)[O-])CO	ZINC000004623685	560198700	/nfs/dbraw/zinc/19/87/00/560198700.db2.gz	LJJHXRRUVASJDX-WWQRDVDESA-N	-1	0	306.326	-0.411	1	0	in-vitro	DBAFRM
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@H](C)O)[C@@H]2C1	ZINC000014766032	560225978	/nfs/dbraw/zinc/22/59/78/560225978.db2.gz	VUDXUIMGYZQRKK-KADJCCMJSA-N	-1	0	314.363	-0.237	1	0	in-vitro	DBAFRM
NC(=O)c1csc([C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2O)n1	ZINC000169320334	197740258	/nfs/dbraw/zinc/74/02/58/197740258.db2.gz	QBHWWMZXXHSMPP-DBRKOABJSA-N	-1	0	322.235	-0.441	1	0		DBAFRM
O=C([O-])[C@]1(O)C=C(c2cn(-c3ccccc3)nn2)[C@@H](O)[C@H](O)C1	ZINC000072180620	191071781	/nfs/dbraw/zinc/07/17/81/191071781.db2.gz	FLIDIIDIPNIAQH-NFAWXSAZSA-N	-1	0	317.301	-0.408	1	0		DBAFRM
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)([O-])O)O1	ZINC000003810242	181046502	/nfs/dbraw/zinc/04/65/02/181046502.db2.gz	BCRLPQARMLGSRS-RQJHMYQMSA-N	-1	0	313.210	-0.029	1	0		DBAFRM
O=C([O-])CN1[C@]2(CC(=O)NC2=O)c2ccccc2S1(=O)=O	ZINC000013651429	181873509	/nfs/dbraw/zinc/87/35/09/181873509.db2.gz	LNTLKFSXZSSOOS-GFCCVEGCSA-N	-1	0	310.287	-0.983	1	0		DBAFRM
Cc1cn([C@@H]2C=C[C@@H]([P@@](=O)([O-])O)O[C@@H]2C)c(=O)[nH]c1=O	ZINC000040609197	183108925	/nfs/dbraw/zinc/10/89/25/183108925.db2.gz	YLISBXJWNDYXFM-IWSPIJDZSA-N	-1	0	302.223	-0.135	1	0		DBAFRM
C[C@H](N[C@H](C(=O)[O-])[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000040718564	183124068	/nfs/dbraw/zinc/12/40/68/183124068.db2.gz	VJLQZOGJQSGWQV-NAKRPEOUSA-N	-1	0	313.354	-0.755	1	0		DBAFRM
NC(=O)C[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027749	571769225	/nfs/dbraw/zinc/76/92/25/571769225.db2.gz	RGGVDKVXLBOLNS-PWSUYJOCSA-N	-1	0	318.333	-0.518	1	0	endogenous,in-man	DBAFRM
C/C=C/[S@@](=O)C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000085808322	574416792	/nfs/dbraw/zinc/41/67/92/574416792.db2.gz	LMNDKWXDMBGGAL-ZYMYCAKBSA-N	-1	0	306.340	-0.970	1	0	endogenous,in-man	DBAFRM
Cc1cn([C@@H]2C[C@H]3O[P@@](=O)([O-])OC[C@@H]3O2)c(=O)[nH]c1=O	ZINC000003875125	181050866	/nfs/dbraw/zinc/05/08/66/181050866.db2.gz	QSJFDOVQWZVUQG-CSMHCCOUSA-N	-1	0	304.195	-0.352	1	0	in-vitro	DBAFRM
COc1ccc(CC(=O)[O-])cc1[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004394286	181106967	/nfs/dbraw/zinc/10/69/67/181106967.db2.gz	ROMLJBQDBWQZCX-LWTVUGOZSA-N	-1	0	312.318	-0.135	1	0		DBAFRM
Cc1cn([C@H]2C[C@H]3O[P@@](=O)([O-])OC[C@@H]3O2)c(=O)[nH]c1=O	ZINC000003875126	181050960	/nfs/dbraw/zinc/05/09/60/181050960.db2.gz	QSJFDOVQWZVUQG-GJMOJQLCSA-N	-1	0	304.195	-0.352	1	0	endogenous,in-man	DBAFRM
Nc1nc2c(ncn2C[C@H]2CC[C@H]([P@@](=O)([O-])O)O2)c(N)n1	ZINC000005975250	181302871	/nfs/dbraw/zinc/30/28/71/181302871.db2.gz	GUODURSWQDQDCK-RITPCOANSA-N	-1	0	314.242	-0.327	1	0		DBAFRM
Nc1ccn([C@H]2CSC3(COP(=O)([O-])OC3)O2)c(=O)n1	ZINC000006524871	181349386	/nfs/dbraw/zinc/34/93/86/181349386.db2.gz	BJQZUUVPRYAJBU-SSDOTTSWSA-N	-1	0	321.251	-0.069	1	0		DBAFRM
Nc1nc(=O)c2c([nH]1)N(C[C@H](CF)OC[P@@](=O)([O-])O)CN2	ZINC000042967225	183324206	/nfs/dbraw/zinc/32/42/06/183324206.db2.gz	AICLCLQIJAKRBW-YFKPBYRVSA-N	-1	0	323.221	-0.969	1	0		DBAFRM
CC(=O)NC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[O-]	ZINC000042988688	183326325	/nfs/dbraw/zinc/32/63/25/183326325.db2.gz	HIDKXIUTEIJYIQ-LLVKDONJSA-N	-1	0	300.336	-0.305	1	0		DBAFRM
Nc1nc2c(ncn2C[C@H]2CO[P@](=O)([O-])CO2)c(N)n1	ZINC000064539874	184299377	/nfs/dbraw/zinc/29/93/77/184299377.db2.gz	RRXNXXPOEBRRMG-YFKPBYRVSA-N	-1	0	300.215	-0.451	1	0		DBAFRM
Nc1ncnc2c1ncn2Cc1cn(CC[P@@](=O)([O-])O)nn1	ZINC000064549808	184299418	/nfs/dbraw/zinc/29/94/18/184299418.db2.gz	KJSKXCRHFCZBOJ-UHFFFAOYSA-N	-1	0	324.241	-0.774	1	0		DBAFRM
CC(=O)NCCS[C@H]1C[C@H]2[C@@H]([C@@H](C)O)C(=O)N2[C@H]1C(=O)[O-]	ZINC000013367587	560214969	/nfs/dbraw/zinc/21/49/69/560214969.db2.gz	ARJTYOGGADEZMH-JZFGAJAUSA-N	-1	0	316.379	-0.711	1	0	in-vitro	DBAFRM
Nc1ncnc2c1ncn2C[C@@H](CF)OCC[P@@](=O)([O-])O	ZINC000096913312	185391205	/nfs/dbraw/zinc/39/12/05/185391205.db2.gz	PUGCDFLMNODCLJ-SSDOTTSWSA-N	-1	0	319.233	-0.059	1	0		DBAFRM
Nc1ncnc2nn(C[C@@H](CF)OC[P@@](=O)([O-])O)nc21	ZINC000003636940	181042682	/nfs/dbraw/zinc/04/26/82/181042682.db2.gz	QTKPVPKOYBUROP-RXMQYKEDSA-N	-1	0	306.194	-0.707	1	0		DBAFRM
Nc1nc2c(ncn2C[C@@H](CF)OC[P@@](=O)([O-])O)c(N)n1	ZINC000005975243	181302861	/nfs/dbraw/zinc/30/28/61/181302861.db2.gz	GFVHBMMZFJJYDN-RXMQYKEDSA-N	-1	0	320.221	-0.519	1	0		DBAFRM
COC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CF)C(C)C	ZINC000028391828	182522719	/nfs/dbraw/zinc/52/27/19/182522719.db2.gz	ODIGGSCJWSJGEJ-XVKPBYJWSA-N	-1	0	306.290	-0.135	1	0		DBAFRM
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)O)[C@@H]2C1	ZINC000014766033	560225921	/nfs/dbraw/zinc/22/59/21/560225921.db2.gz	VUDXUIMGYZQRKK-PMVVWTBXSA-N	-1	0	314.363	-0.237	1	0	in-vitro	DBAFRM
C/C=C/[S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000038329368	574414374	/nfs/dbraw/zinc/41/43/74/574414374.db2.gz	LMNDKWXDMBGGAL-RVUQZNDRSA-N	-1	0	306.340	-0.970	1	0	endogenous,in-man	DBAFRM
C[C@H](C[P@@](=O)([O-])O)OCCn1cnc2c1ncnc2N	ZINC000072178513	191070320	/nfs/dbraw/zinc/07/03/20/191070320.db2.gz	XHJZUTJRRJKOQX-SSDOTTSWSA-N	-1	0	301.243	-0.009	1	0		DBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3OCCO)[C@H]12	ZINC000003782853	181045928	/nfs/dbraw/zinc/04/59/28/181045928.db2.gz	LPQMMPNIUYDPOI-KZFLBEFCSA-N	-1	0	311.334	-0.276	1	0		DBAFRM
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](CO)C(=O)[O-])cc1	ZINC000013835654	181904978	/nfs/dbraw/zinc/90/49/78/181904978.db2.gz	FMHTWDQAFBPUBC-QMMMGPOBSA-N	-1	0	319.364	-0.934	1	0		DBAFRM
COc1ccccc1[N-]S(=O)(=O)c1c(N)[nH]c(=O)[nH]c1=O	ZINC000015952729	182026752	/nfs/dbraw/zinc/02/67/52/182026752.db2.gz	QJRSLGISKUJFDZ-UHFFFAOYSA-N	-1	0	312.307	-0.545	3	0		DBAFRM
NC(=O)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027755	571769247	/nfs/dbraw/zinc/76/92/47/571769247.db2.gz	RGGVDKVXLBOLNS-ZYHUDNBSSA-N	-1	0	318.333	-0.518	1	0	endogenous,in-man	DBAFRM
Nc1nc(=O)c2c([nH]1)N(C[C@@H](CF)OC[P@@](=O)([O-])O)CN2	ZINC000042967223	183324583	/nfs/dbraw/zinc/32/45/83/183324583.db2.gz	AICLCLQIJAKRBW-RXMQYKEDSA-N	-1	0	323.221	-0.969	1	0		DBAFRM
Cc1cn([C@H]2C[C@@H]3O[P@@](=O)([O-])OC[C@@H]3O2)c(=O)[nH]c1=O	ZINC000001578903	571680740	/nfs/dbraw/zinc/68/07/40/571680740.db2.gz	QSJFDOVQWZVUQG-BIIVOSGPSA-N	-1	0	304.195	-0.352	1	0	endogenous,in-man	DBAFRM
O=C([O-])CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	ZINC000095561354	185380085	/nfs/dbraw/zinc/38/00/85/185380085.db2.gz	ODHCHXXWBJERRW-UHFFFAOYSA-N	-1	0	314.275	-0.006	1	0		DBAFRM
Nc1nc2c(ncn2C[C@H]2CO[P@](=O)([O-])CO2)c(=O)[nH]1	ZINC000003626630	181043047	/nfs/dbraw/zinc/04/30/47/181043047.db2.gz	SXKXNBODUIMEDX-YFKPBYRVSA-N	-1	0	301.199	-0.740	1	0		DBAFRM
Cc1cn([C@H]2C=C[C@@H](OC[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000003783979	181046039	/nfs/dbraw/zinc/04/60/39/181046039.db2.gz	GFOIEUKLMHXAEP-SFYZADRCSA-N	-1	0	304.195	-0.592	1	0		DBAFRM
O=C(c1ccco1)[C@@H]1SCC(=O)N1Nc1nc([O-])cc(=O)[nH]1	ZINC000005838647	181288697	/nfs/dbraw/zinc/28/86/97/181288697.db2.gz	IZEMAPASCCZASY-NSHDSACASA-N	-1	0	322.302	-0.729	1	0		DBAFRM
O=c1[nH]c(=S)[n-]c2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nsc21	ZINC000195517395	201397453	/nfs/dbraw/zinc/39/74/53/201397453.db2.gz	ANMZLGUZOQSFCR-PDTWDYGBSA-N	-1	0	317.348	-0.804	1	0		DBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](N(O)C=O)[C@H]2SC1	ZINC000040423144	183065138	/nfs/dbraw/zinc/06/51/38/183065138.db2.gz	ZJJJLXDZIYJHNN-PSASIEDQSA-N	-1	0	316.291	-0.981	1	0		DBAFRM
C/C=C\[S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000033831453	560088516	/nfs/dbraw/zinc/08/85/16/560088516.db2.gz	LMNDKWXDMBGGAL-UOEMEJCDSA-N	-1	0	306.340	-0.970	1	0	biogenic,in-vitro	DBAFRM
CC(=O)NCCS[C@H]1C[C@H]2[C@H]([C@H](C)O)C(=O)N2[C@H]1C(=O)[O-]	ZINC000013367590	560214950	/nfs/dbraw/zinc/21/49/50/560214950.db2.gz	ARJTYOGGADEZMH-BOWXYFCWSA-N	-1	0	316.379	-0.711	1	0	in-vitro	DBAFRM
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2C1	ZINC000014766030	560225913	/nfs/dbraw/zinc/22/59/13/560225913.db2.gz	VUDXUIMGYZQRKK-KDILMLJESA-N	-1	0	314.363	-0.237	1	0	in-vitro	DBAFRM
Nc1ccn([C@@H]2O[C@H](/C=C/[P@@](=O)([O-])O)[C@@H](O)[C@H]2F)c(=O)n1	ZINC000096927009	185392136	/nfs/dbraw/zinc/39/21/36/185392136.db2.gz	HLBCEPQXFNDWDW-LNFZUNPYSA-N	-1	0	321.201	-0.887	1	0		DBAFRM
O=C([O-])CCC(=O)NCC(=O)NCC(=O)OCc1ccccc1	ZINC000169324970	197741135	/nfs/dbraw/zinc/74/11/35/197741135.db2.gz	CDQDKXSTCWYFLT-UHFFFAOYSA-N	-1	0	322.317	-0.173	1	0		DBAFRM
C[C@@H](C[P@@](=O)([O-])O)OCCn1cnc2c1nc(N)nc2N	ZINC000072176733	191070792	/nfs/dbraw/zinc/07/07/92/191070792.db2.gz	OABXHQHAUIACOJ-LURJTMIESA-N	-1	0	316.258	-0.427	1	0		DBAFRM
Nc1nc2c(ncn2C[C@@H]2CC[C@H]([P@@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000003842541	181047732	/nfs/dbraw/zinc/04/77/32/181047732.db2.gz	WMVVWDCCZZNNEX-WDSKDSINSA-N	-1	0	315.226	-0.615	1	0		DBAFRM
O=CNCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)[O-]	ZINC000042920787	183318623	/nfs/dbraw/zinc/31/86/23/183318623.db2.gz	XMYARXHHOGTBQV-NEPJUHHUSA-N	-1	0	319.317	-0.784	1	0		DBAFRM
Nc1nc(=O)c2c([nH]1)N(C[C@@H]1CO[P@@](=O)([O-])CO1)CN2	ZINC000042922926	183319321	/nfs/dbraw/zinc/31/93/21/183319321.db2.gz	KKWHQBVJXYTUHZ-RXMQYKEDSA-N	-1	0	303.215	-0.900	1	0		DBAFRM
Nc1ncnc2c1ncn2Cc1cn(C[P@@](=O)([O-])O)nn1	ZINC000064548549	184299233	/nfs/dbraw/zinc/29/92/33/184299233.db2.gz	AASVMBOCFRLNAM-UHFFFAOYSA-N	-1	0	310.214	-0.817	1	0		DBAFRM
CC(=O)Nc1ccn([C@H]2CO[C@@H](C[P@@](=O)([O-])O)O2)c(=O)n1	ZINC000005856566	181289915	/nfs/dbraw/zinc/28/99/15/181289915.db2.gz	UMZYMNOFMAMXBB-RKDXNWHRSA-N	-1	0	319.210	-0.749	1	0		DBAFRM
Cc1cn([C@@H]2C=C[C@H]([P@@](=O)([O-])O)O[C@@H]2C)c(=O)[nH]c1=O	ZINC000040609194	183108843	/nfs/dbraw/zinc/10/88/43/183108843.db2.gz	YLISBXJWNDYXFM-HLTSFMKQSA-N	-1	0	302.223	-0.135	1	0		DBAFRM
O=c1[nH]c(=O)n(CC=C[P@](=O)([O-])O)cc1Br	ZINC000066101331	184388901	/nfs/dbraw/zinc/38/89/01/184388901.db2.gz	FIUKGWJIFZPZDA-HNQUOIGGSA-N	-1	0	311.028	-0.010	1	0		DBAFRM
Nc1nc2c(nnn2CCCCC[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000013604182	581100397	/nfs/dbraw/zinc/10/03/97/581100397.db2.gz	BLMANVQMJUPUCT-UHFFFAOYSA-N	-1	0	302.231	-0.143	1	0		DBAFRM