smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CON(C)C(=O)/C=C/C[C@@H]1C(=O)N2[C@@H]1[S@@](=O)C(C)(C)[C@@H]2C(=O)[O-]	ZINC000025963268	202136397	/nfs/dbraw/zinc/13/63/97/202136397.db2.gz	NODZXNWCPAUXPG-VDWKWGIQSA-N	-1	0	344.389	-0.269	1	0		EBAFRM
COC(=O)/C=C/C[C@H]1C(=O)N2[C@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)[O-]	ZINC000025962792	202136887	/nfs/dbraw/zinc/13/68/87/202136887.db2.gz	WHIIGHHQWOXKEP-JIIHJYOGSA-N	-1	0	331.346	-0.450	1	0		EBAFRM
[NH3+][C@@]1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21	ZINC000028469949	202171102	/nfs/dbraw/zinc/17/11/02/202171102.db2.gz	VHYAHUPGQCJOLU-SMXCXOSKSA-N	-1	0	348.355	-0.058	1	0		EBAFRM
COc1cc2[nH]ccc2cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000005639744	201361522	/nfs/dbraw/zinc/36/15/22/201361522.db2.gz	MLRMPLSCFCMXGJ-DKBOKBLXSA-N	-1	0	339.300	-0.553	1	0	endogenous,in-man	EBAFRM
C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC/C=C(\C)C(=O)[O-]	ZINC000095909838	560059341	/nfs/dbraw/zinc/05/93/41/560059341.db2.gz	ASZSYMZCLJJNIT-GJVXBPNCSA-N	-1	0	346.376	-0.440	1	0	biogenic,in-vitro	EBAFRM
Nc1ncnc2c1ncn2[C@H]1O[C@H](CC[P@@](=O)([O-])O)[C@@H]1CO	ZINC000026152903	202139141	/nfs/dbraw/zinc/13/91/41/202139141.db2.gz	PXJJAJWPCRPVLB-CVJICSNFSA-N	-1	0	329.253	-0.518	1	0		EBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC[C@H]([NH3+])C(=O)[O-])S[C@H]12	ZINC000026283568	202140947	/nfs/dbraw/zinc/14/09/47/202140947.db2.gz	QPNUWQSNTCHEOV-IBLRLFODSA-N	-1	0	348.402	-0.660	1	0		EBAFRM
CN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[n-]c2=O)cc1Cl	ZINC000026022275	202138059	/nfs/dbraw/zinc/13/80/59/202138059.db2.gz	VMMDLIHXKGQGAP-UHFFFAOYSA-N	-1	0	330.753	-0.176	1	0		EBAFRM
Nc1nc2c(ncn2C[C@H]2O[C@@H]([P@@](=O)([O-])O)C[C@H]2F)c(=O)[nH]1	ZINC000026828846	202148456	/nfs/dbraw/zinc/14/84/56/202148456.db2.gz	VBVGMMQMWZNEGY-PBXRRBTRSA-N	-1	0	333.216	-0.667	1	0		EBAFRM
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)NCCN1CCOCC1	ZINC000028820235	202177584	/nfs/dbraw/zinc/17/75/84/202177584.db2.gz	LCSFQHNRSCFHSD-WRWGMCAJSA-N	-1	0	341.364	-0.977	1	0		EBAFRM
Nc1ncnc2c1ncn2[C@H]1O[C@H](CCC[P@@](=O)([O-])O)[C@@H]1CO	ZINC000029572044	202189577	/nfs/dbraw/zinc/18/95/77/202189577.db2.gz	RMJKEQYTRNXWGU-SXMVTHIZSA-N	-1	0	343.280	-0.128	1	0		EBAFRM
CO[C@@H]1O[C@@H](CS[C@H](C(=O)[O-])c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095556726	203760205	/nfs/dbraw/zinc/76/02/05/203760205.db2.gz	VBLYGXOHYUYCDZ-IROTVPAZSA-N	-1	0	344.385	-0.001	1	0		EBAFRM
CC(=O)N[C@@H](Cc1ccc([C@H]2CC(=O)[N-]S2(=O)=O)cc1)C(N)=O	ZINC000103199282	204065555	/nfs/dbraw/zinc/06/55/55/204065555.db2.gz	MYVJTIKATHQBIL-NWDGAFQWSA-N	-1	0	339.373	-0.890	1	0		EBAFRM
CON(C)C(=O)/C=C/C[C@@H]1C(=O)N2[C@@H]1[S@](=O)C(C)(C)[C@@H]2C(=O)[O-]	ZINC000025963277	202136506	/nfs/dbraw/zinc/13/65/06/202136506.db2.gz	NODZXNWCPAUXPG-CKMNKRKUSA-N	-1	0	344.389	-0.269	1	0		EBAFRM
CC(=O)N/C=C\[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1	ZINC000026663950	202146229	/nfs/dbraw/zinc/14/62/29/202146229.db2.gz	FWWJFXYMDLTDNO-NHQBCAJFSA-N	-1	0	342.373	-0.360	1	0		EBAFRM
CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)O)[C@H]2C1	ZINC000026662386	202146921	/nfs/dbraw/zinc/14/69/21/202146921.db2.gz	OLJZNOCSKZHZQJ-QQBXLODHSA-N	-1	0	328.346	-0.750	1	0		EBAFRM
Nc1cccc2c1nnn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000027519818	202156167	/nfs/dbraw/zinc/15/61/67/202156167.db2.gz	LYMBJESVEMBXIF-CPOMMVLXSA-N	-1	0	328.221	-0.212	1	0		EBAFRM
COC(=O)[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)OC1CCCCC1	ZINC000027653342	202159018	/nfs/dbraw/zinc/15/90/18/202159018.db2.gz	OXEWDXHJRAVGDO-KOLCDFICSA-N	-1	0	330.337	-0.678	1	0		EBAFRM
CCO[P@](=O)([O-])C[C@@H](OCn1cc(C)c(=O)[nH]c1=O)[C@@H](C)O	ZINC000033496012	202263053	/nfs/dbraw/zinc/26/30/53/202263053.db2.gz	INYICZBYGZKRTD-NXEZZACHSA-N	-1	0	336.281	-0.210	1	0		EBAFRM
C[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](C)[C@@H]1C(=O)[O-]	ZINC000014613404	571715804	/nfs/dbraw/zinc/71/58/04/571715804.db2.gz	NCBSGBLITRBNGW-BEEJJPIESA-N	-1	0	348.392	-0.814	1	0	endogenous,in-man	EBAFRM
C[C@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](C)[C@@H]1C(=O)[O-]	ZINC000014613407	571715870	/nfs/dbraw/zinc/71/58/70/571715870.db2.gz	NCBSGBLITRBNGW-MRYFQQHCSA-N	-1	0	348.392	-0.814	1	0	endogenous,in-man	EBAFRM
O=[P@@]([O-])(Cc1ccccc1)OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000017248774	201989229	/nfs/dbraw/zinc/98/92/29/201989229.db2.gz	ROCCZBCBIYPGQQ-QNWHQSFQSA-N	-1	0	334.261	-0.810	1	0		EBAFRM
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CC[P@@](=O)([O-])O)[C@@H]1CO	ZINC000026152888	202138552	/nfs/dbraw/zinc/13/85/52/202138552.db2.gz	PXJJAJWPCRPVLB-HFJPGXAFSA-N	-1	0	329.253	-0.518	1	0		EBAFRM
[NH3+][C@@H](CC[S@](=O)Cc1ccc(C(=O)NCC(=O)[O-])cc1)C(=O)[O-]	ZINC000027092268	202151407	/nfs/dbraw/zinc/15/14/07/202151407.db2.gz	DDRQSSRKJKZZLT-BSNNYGBQSA-N	-1	0	342.373	-0.448	1	0		EBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(C)CC(=O)N(C)C)S[C@H]12	ZINC000027418923	202154742	/nfs/dbraw/zinc/15/47/42/202154742.db2.gz	GGIWTWOCHVYAMG-LIEFSGRHSA-N	-1	0	343.405	-0.785	1	0		EBAFRM
C[C@H](O)[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	ZINC000027550152	202156729	/nfs/dbraw/zinc/15/67/29/202156729.db2.gz	HHMSOLCNQSSGIC-IMTBSYHQSA-N	-1	0	333.391	-0.546	1	0		EBAFRM
COC(=O)[C@@H](CC(=O)OC1CCCCC1)NC(=O)[C@H]([NH3+])CC(=O)[O-]	ZINC000027655977	202158638	/nfs/dbraw/zinc/15/86/38/202158638.db2.gz	OSWSZHANOQZLSS-GHMZBOCLSA-N	-1	0	344.364	-0.288	1	0		EBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(C)CC(=O)N(C)C)S[C@@H]12	ZINC000027630053	202158707	/nfs/dbraw/zinc/15/87/07/202158707.db2.gz	GGIWTWOCHVYAMG-IDALBHDPSA-N	-1	0	343.405	-0.785	1	0		EBAFRM
CC(C)(C)C(=O)NC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)[O-]	ZINC000066156984	202880654	/nfs/dbraw/zinc/88/06/54/202880654.db2.gz	FRIMCEIDGRGZDW-KHQFGBGNSA-N	-1	0	346.405	-0.407	1	0		EBAFRM
CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@@H]2C1	ZINC000013383674	560216028	/nfs/dbraw/zinc/21/60/28/560216028.db2.gz	FWWJFXYMDLTDNO-ZUGBEXEQSA-N	-1	0	342.373	-0.360	1	0	in-vitro	EBAFRM
COC(=O)/C=C/C[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)[O-]	ZINC000025963538	202136601	/nfs/dbraw/zinc/13/66/01/202136601.db2.gz	WHIIGHHQWOXKEP-ZNSRIQJHSA-N	-1	0	331.346	-0.450	1	0		EBAFRM
[NH3+][C@@H](Cc1c(=O)[n-]oc1-c1nnnn1Cc1ccccc1)C(=O)[O-]	ZINC000028644192	202173559	/nfs/dbraw/zinc/17/35/59/202173559.db2.gz	XWQKLMRSKCSFNI-JTQLQIEISA-N	-1	0	330.304	-0.376	1	0		EBAFRM
CNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000034369833	202273127	/nfs/dbraw/zinc/27/31/27/202273127.db2.gz	VXEPPONWVWJQDP-IOSLPCCCSA-N	-1	0	343.236	-0.358	1	0		EBAFRM
Cc1cn([C@H]2C[C@H](O)[C@@H](CSCCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000027717491	212574310	/nfs/dbraw/zinc/57/43/10/212574310.db2.gz	PLJKSZDUSRLDNR-IVZWLZJFSA-N	-1	0	330.362	-0.299	1	0		EBAFRM
CN(C)c1nc(N)nc2c1ncn2C[C@H](CF)OC[P@@](=O)([O-])O	ZINC000071316611	203091452	/nfs/dbraw/zinc/09/14/52/203091452.db2.gz	RMYWEXCFNJNISV-ZETCQYMHSA-N	-1	0	348.275	-0.036	1	0		EBAFRM
Nc1nc2c(ncn2C[C@H](CCF)OC[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000026664367	202147079	/nfs/dbraw/zinc/14/70/79/202147079.db2.gz	XLNPCJWXNGGWEA-LURJTMIESA-N	-1	0	335.232	-0.418	1	0		EBAFRM
CC(C)C[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000027857719	202160189	/nfs/dbraw/zinc/16/01/89/202160189.db2.gz	VZDRONIHCRAMNJ-IJLUTSLNSA-N	-1	0	339.392	-0.129	1	0		EBAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)NC(=O)NCCN2CCOCC2)[C@H]2CC[C@@H]1O2	ZINC000028820229	202177946	/nfs/dbraw/zinc/17/79/46/202177946.db2.gz	LCSFQHNRSCFHSD-RHYQMDGZSA-N	-1	0	341.364	-0.977	1	0		EBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000033902404	202270710	/nfs/dbraw/zinc/27/07/10/202270710.db2.gz	IVOMOUWHDPKRLL-FCIPNVEPSA-N	-1	0	329.209	-0.817	1	0		EBAFRM
COC(=S)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444115	574413391	/nfs/dbraw/zinc/41/33/91/574413391.db2.gz	ZOIAMMQYAZSWRX-YPCYXAEESA-N	-1	0	343.401	-0.086	1	0	endogenous,in-man	EBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CC[P@@](=O)([O-])O)[C@@H]1CO	ZINC000026152881	202138860	/nfs/dbraw/zinc/13/88/60/202138860.db2.gz	PXJJAJWPCRPVLB-OKTBNZSVSA-N	-1	0	329.253	-0.518	1	0		EBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC[C@H]([NH3+])C(=O)[O-])S[C@H]12	ZINC000026269072	202141510	/nfs/dbraw/zinc/14/15/10/202141510.db2.gz	KQZRFRIKMGMUCB-ORKRIWSOSA-N	-1	0	334.375	-0.703	1	0		EBAFRM
CON(C)C(=O)/C=C/C[C@H]1C(=O)N2[C@@H]1[S@](=O)C(C)(C)[C@@H]2C(=O)[O-]	ZINC000025963273	202137000	/nfs/dbraw/zinc/13/70/00/202137000.db2.gz	NODZXNWCPAUXPG-GMDDLFCCSA-N	-1	0	344.389	-0.269	1	0		EBAFRM
CC(=O)N/C=C\[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)O)[C@H]2C1	ZINC000026655781	202146051	/nfs/dbraw/zinc/14/60/51/202146051.db2.gz	OLJZNOCSKZHZQJ-SJXLLWINSA-N	-1	0	328.346	-0.750	1	0		EBAFRM
CC(=O)N/C=C/[S@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)O)[C@H]2C1	ZINC000026662375	202146095	/nfs/dbraw/zinc/14/60/95/202146095.db2.gz	OLJZNOCSKZHZQJ-LWJWARBJSA-N	-1	0	328.346	-0.750	1	0		EBAFRM
CC(=O)N/C=C\[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)O)[C@H]2C1	ZINC000026655777	202146648	/nfs/dbraw/zinc/14/66/48/202146648.db2.gz	OLJZNOCSKZHZQJ-DJIAEZCNSA-N	-1	0	328.346	-0.750	1	0		EBAFRM
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)C(F)(F)F	ZINC000027654824	202159274	/nfs/dbraw/zinc/15/92/74/202159274.db2.gz	HJHNQOOYBACTPQ-QYNIQEEDSA-N	-1	0	346.208	-0.169	1	0		EBAFRM
CCN(CC(N)=O)CC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1	ZINC000003805113	201360693	/nfs/dbraw/zinc/36/06/93/201360693.db2.gz	MEYFALUBCWFXDD-PUQNFTFYSA-N	-1	0	329.378	-0.998	1	0		EBAFRM
COC(=O)[C@@]1(O)c2c([O-])c3c(=O)cccc-3oc2C[C@H](OC)[C@H]1O	ZINC000015258135	560229767	/nfs/dbraw/zinc/22/97/67/560229767.db2.gz	DKCFLWCWQILBFZ-DRZCJDIDSA-N	-1	0	336.296	-0.209	1	0	in-vitro	EBAFRM
C/C=C\c1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1	ZINC000095099017	290948502	/nfs/dbraw/zinc/94/85/02/290948502.db2.gz	HBQGHTRBYUFZLV-UHPGPAKKSA-N	-1	0	340.328	-0.001	1	0	biogenic,in-vitro	EBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC[P@@](=O)([O-])O)[C@@H]1CO	ZINC000026152896	202138653	/nfs/dbraw/zinc/13/86/53/202138653.db2.gz	PXJJAJWPCRPVLB-MVKOHCKWSA-N	-1	0	329.253	-0.518	1	0		EBAFRM
CC(=O)N/C=C\[S@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1	ZINC000026663955	202146307	/nfs/dbraw/zinc/14/63/07/202146307.db2.gz	FWWJFXYMDLTDNO-ZKOKHGQWSA-N	-1	0	342.373	-0.360	1	0		EBAFRM
Nc1nc2c(ncn2C[C@H](OC[P@@](=O)([O-])O)C2CC2)c(=O)[nH]1	ZINC000026661936	202146854	/nfs/dbraw/zinc/14/68/54/202146854.db2.gz	TVQYATKQBBPNSQ-ZETCQYMHSA-N	-1	0	329.253	-0.368	1	0		EBAFRM
Nc1nc2c(ncn2C[C@H]2O[C@@H]([P@@](=O)([O-])O)C[C@@H]2F)c(=O)[nH]1	ZINC000026832113	202149525	/nfs/dbraw/zinc/14/95/25/202149525.db2.gz	VBVGMMQMWZNEGY-JKUQZMGJSA-N	-1	0	333.216	-0.667	1	0		EBAFRM
Nc1nc2c(ncn2[C@@H]2C=C[C@@H](OC[P@@](=O)([O-])O)C2)c(=O)[nH]1	ZINC000028261610	202168540	/nfs/dbraw/zinc/16/85/40/202168540.db2.gz	YZUVGBICEBOAKP-RNFRBKRXSA-N	-1	0	327.237	-0.277	1	0		EBAFRM
CC1=C(C(=O)[O-])C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	ZINC000033833312	290950509	/nfs/dbraw/zinc/95/05/09/290950509.db2.gz	LBTAFDHXNSPZSZ-QLDIZCGWSA-N	-1	0	346.376	-0.607	1	0	biogenic,in-vitro	EBAFRM
Nc1nc2c(ncn2S(=O)(=O)c2cccc(C(=O)[O-])c2)c(=O)[nH]1	ZINC000008453436	210954129	/nfs/dbraw/zinc/95/41/29/210954129.db2.gz	QHWFWYZUWHGCFX-UHFFFAOYSA-N	-1	0	335.301	-0.363	1	0		EBAFRM
O=c1[nH]c(=O)n([C@@H]2C[C@@H](F)[C@@H](COP(=O)([O-])[O-])O2)cc1F	ZINC000169304585	226239104	/nfs/dbraw/zinc/23/91/04/226239104.db2.gz	DFYACPPPTKHKFG-QXRNQMCJSA-N	-1	0	328.164	-0.589	1	0		EBAFRM
COC(=S)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444119	574413394	/nfs/dbraw/zinc/41/33/94/574413394.db2.gz	ZOIAMMQYAZSWRX-XRPGEKKWSA-N	-1	0	343.401	-0.086	1	0	endogenous,in-man	EBAFRM
Nc1nc2nn(COCCCCC[P@@](=O)([O-])O)nc2c(=O)[nH]1	ZINC000028016288	581100416	/nfs/dbraw/zinc/10/04/16/581100416.db2.gz	VZELQIWMEQWCRH-UHFFFAOYSA-N	-1	0	332.257	-0.581	1	0		EBAFRM
CC[C@H](O[P@](=O)(CC[C@H]([NH3+])C(=O)[O-])OC)C(=O)NCC(=O)[O-]	ZINC000103233396	219273530	/nfs/dbraw/zinc/27/35/30/219273530.db2.gz	PTWZIJATQGFFTL-OPBZGHIISA-N	-1	0	340.269	-0.376	1	0		EBAFRM
Nc1cccc2c1nnn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000040498106	213323092	/nfs/dbraw/zinc/32/30/92/213323092.db2.gz	LYMBJESVEMBXIF-AYHFEMFVSA-N	-1	0	328.221	-0.212	1	0		EBAFRM
CC1=C(C(=O)[O-])C(C)(C)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000033833508	560087909	/nfs/dbraw/zinc/08/79/09/560087909.db2.gz	ITYUWPGZACWPPQ-SSMNLRGMSA-N	-1	0	346.376	-0.607	1	0	biogenic,in-vitro	EBAFRM
O=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000004102406	560196947	/nfs/dbraw/zinc/19/69/47/560196947.db2.gz	BMRSEYFENKXDIS-WWWHDFDNSA-N	-1	0	338.312	-0.352	1	0	in-vitro	EBAFRM
C[C@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](C)[C@@H]1C(=O)[O-]	ZINC000014613405	571715876	/nfs/dbraw/zinc/71/58/76/571715876.db2.gz	NCBSGBLITRBNGW-ZIRDMHJQSA-N	-1	0	348.392	-0.814	1	0	endogenous,in-man	EBAFRM
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(N2CCCC2)COC1=O	ZINC000061949593	214688952	/nfs/dbraw/zinc/68/89/52/214688952.db2.gz	IDLYGMLSXRFKKC-UHFFFAOYSA-N	-1	0	331.394	-0.358	3	0		EBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H]2O[P@](=O)([O-])O[C@H]21	ZINC000003871396	210081366	/nfs/dbraw/zinc/08/13/66/210081366.db2.gz	KMYWVDDIPVNLME-HGOUYRHRSA-N	-1	0	329.209	-0.817	1	0	in-man	EBAFRM
C/C=C\c1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	ZINC000095099022	290948506	/nfs/dbraw/zinc/94/85/06/290948506.db2.gz	HBQGHTRBYUFZLV-OADZWMOWSA-N	-1	0	340.328	-0.001	1	0	biogenic,in-vitro	EBAFRM
O=C([O-])c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(F)cc2c1=O	ZINC000038493527	213210901	/nfs/dbraw/zinc/21/09/01/213210901.db2.gz	CRQVKTQVHXTFKL-FMKGYKFTSA-N	-1	0	339.275	-0.550	1	0		EBAFRM
NS(=O)(=O)c1n[n-]c(=NSC(=S)N2CCOCC2)s1	ZINC000034717912	212985013	/nfs/dbraw/zinc/98/50/13/212985013.db2.gz	QSCXUBQIKQZMSG-UHFFFAOYSA-N	-1	0	341.465	-0.137	1	0		EBAFRM
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H]2O[P@](=O)([O-])O[C@H]21	ZINC000085628638	217681786	/nfs/dbraw/zinc/68/17/86/217681786.db2.gz	KMYWVDDIPVNLME-CMEPRQAFSA-N	-1	0	329.209	-0.817	1	0	endogenous,in-vitro	EBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3CCC[C@H]3C(N)=O)S[C@H]12	ZINC000003805103	210075867	/nfs/dbraw/zinc/07/58/67/210075867.db2.gz	IMZPGNARDPMXHS-IOALNURASA-N	-1	0	341.389	-0.856	1	0		EBAFRM
CC(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)cc1)C(N)=O	ZINC000103199280	219268567	/nfs/dbraw/zinc/26/85/67/219268567.db2.gz	MYVJTIKATHQBIL-RYUDHWBXSA-N	-1	0	339.373	-0.890	1	0		EBAFRM
O=c1ccn(Cc2cn(CCCC[P@](=O)([O-])O)nn2)c(=O)[nH]1	ZINC000103278352	219281271	/nfs/dbraw/zinc/28/12/71/219281271.db2.gz	RBZSWUQIWFHGNX-UHFFFAOYSA-N	-1	0	329.253	-0.866	1	0		EBAFRM
O=C1N=C(c2cnccn2)N([N-]S(=O)(=O)c2ccccc2)C1=O	ZINC000040860798	213394150	/nfs/dbraw/zinc/39/41/50/213394150.db2.gz	QXLHCWZQZLCTBY-UHFFFAOYSA-N	-1	0	331.313	-0.515	1	0		EBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H]2O[P@](=O)([O-])O[C@@H]12	ZINC000100770300	219106190	/nfs/dbraw/zinc/10/61/90/219106190.db2.gz	KMYWVDDIPVNLME-FCIPNVEPSA-N	-1	0	329.209	-0.817	1	0	endogenous,in-vitro	EBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H]2O[P@](=O)([O-])O[C@@H]21	ZINC000003871395	210082356	/nfs/dbraw/zinc/08/23/56/210082356.db2.gz	KMYWVDDIPVNLME-PERBPWGJSA-N	-1	0	329.209	-0.817	1	0	in-man	EBAFRM
C[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](C)[C@@H]1C(=O)[O-]	ZINC000014613406	571715864	/nfs/dbraw/zinc/71/58/64/571715864.db2.gz	NCBSGBLITRBNGW-QHRQKMJNSA-N	-1	0	348.392	-0.814	1	0	endogenous,in-man	EBAFRM
O=C([O-])[C@@H]1O[C@@H](OC(=O)c2c[nH]c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085589743	571785305	/nfs/dbraw/zinc/78/53/05/571785305.db2.gz	BDNWJTRKUBXAGH-RSPOJEKHSA-N	-1	0	337.284	-0.783	1	0	endogenous,in-man	EBAFRM
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H]2O[P@](=O)([O-])OC[C@@H]2O1	ZINC000025998988	212504786	/nfs/dbraw/zinc/50/47/86/212504786.db2.gz	UGPCRDVEZBEDNK-XKBZYTNZSA-N	-1	0	343.236	-0.427	1	0		EBAFRM
CC1=C(C(=O)[O-])C(C)(C)C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C1	ZINC000095914387	560055823	/nfs/dbraw/zinc/05/58/23/560055823.db2.gz	LBTAFDHXNSPZSZ-RLWBLTEGSA-N	-1	0	346.376	-0.607	1	0	biogenic,in-vitro	EBAFRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2OC1	ZINC000040526042	213335276	/nfs/dbraw/zinc/33/52/76/213335276.db2.gz	OSYPMVKMNCWIIC-HFAKWTLXSA-N	-1	0	331.328	-0.272	1	0		EBAFRM
C[C@@H](O)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	ZINC000013835655	211647968	/nfs/dbraw/zinc/64/79/68/211647968.db2.gz	HHMSOLCNQSSGIC-MUWHJKNJSA-N	-1	0	333.391	-0.546	1	0		EBAFRM
NC(=O)c1cc(C(=O)Cn2cnc3c2nc(N)[nH]c3=O)ccc1[O-]	ZINC000103290005	219284658	/nfs/dbraw/zinc/28/46/58/219284658.db2.gz	YKIZSUNOSQKUMP-UHFFFAOYSA-N	-1	0	328.288	-0.611	1	0		EBAFRM
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000039814962	213242139	/nfs/dbraw/zinc/24/21/39/213242139.db2.gz	COEXAQSTZUWMRI-STQMWFEESA-N	-1	0	335.360	-0.546	1	0		EBAFRM
COC(=O)/C=C/C[C@@H]1C(=O)N2[C@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)[O-]	ZINC000025962797	212502526	/nfs/dbraw/zinc/50/25/26/212502526.db2.gz	WHIIGHHQWOXKEP-QPLBDLDJSA-N	-1	0	331.346	-0.450	1	0		EBAFRM
Cn1cnc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c1=N	ZINC000169332765	226546213	/nfs/dbraw/zinc/54/62/13/226546213.db2.gz	VNICACCBKGCUNY-IOSLPCCCSA-N	-1	0	343.236	-0.977	1	0		EBAFRM
Cc1cn(Cc2cn(CCCC[P@@](=O)([O-])O)nn2)c(=O)[nH]c1=O	ZINC000098052881	219073533	/nfs/dbraw/zinc/07/35/33/219073533.db2.gz	OWPSPUZNCRZARL-UHFFFAOYSA-N	-1	0	343.280	-0.557	1	0		EBAFRM
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@H]21	ZINC000100770303	219106173	/nfs/dbraw/zinc/10/61/73/219106173.db2.gz	KMYWVDDIPVNLME-SQQSDITASA-N	-1	0	329.209	-0.817	1	0	endogenous,in-vitro	EBAFRM
[NH3+][C@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]	ZINC000039279921	213233076	/nfs/dbraw/zinc/23/30/76/213233076.db2.gz	XLRLZPOBHPIDFX-LLVKDONJSA-N	-1	0	333.300	-0.832	1	0	in-vitro	EBAFRM
CC1(C)SC[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N1C(=O)C[NH3+]	ZINC000034789119	212987593	/nfs/dbraw/zinc/98/75/93/212987593.db2.gz	YOXXMVHRTIXBJL-YUMQZZPRSA-N	-1	0	347.393	-0.941	1	0		EBAFRM
CC1(C)CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N1C(=O)C[NH3+]	ZINC000034789111	212987649	/nfs/dbraw/zinc/98/76/49/212987649.db2.gz	KNUZCBVWBGSPRA-DTWKUNHWSA-N	-1	0	329.353	-0.851	1	0	in-vivo	EBAFRM
CCO[P@](=O)([O-])C[C@H](OCn1cc(C)c(=O)[nH]c1=O)[C@@H](C)O	ZINC000033496014	212942553	/nfs/dbraw/zinc/94/25/53/212942553.db2.gz	INYICZBYGZKRTD-ZJUUUORDSA-N	-1	0	336.281	-0.210	1	0		EBAFRM
CC(=O)NCC[S@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1	ZINC000013383692	560216044	/nfs/dbraw/zinc/21/60/44/560216044.db2.gz	SZSFOKCNKPUNLN-XJBZETAWSA-N	-1	0	344.389	-0.831	1	0	in-vitro	EBAFRM
Nc1nc2c(ncn2[C@H]2C=C[C@@H](OC[P@@](=O)([O-])O)O2)c(N)n1	ZINC000003915250	210094746	/nfs/dbraw/zinc/09/47/46/210094746.db2.gz	XCICMBULLHPGJZ-RITPCOANSA-N	-1	0	328.225	-0.446	1	0		EBAFRM
CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1	ZINC000005160006	560200986	/nfs/dbraw/zinc/20/09/86/560200986.db2.gz	FWWJFXYMDLTDNO-PERSRJMJSA-N	-1	0	342.373	-0.360	1	0	in-vitro	EBAFRM
Nc1cccc2c1nnn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000058506431	214593194	/nfs/dbraw/zinc/59/31/94/214593194.db2.gz	LYMBJESVEMBXIF-APHKKCJPSA-N	-1	0	328.221	-0.212	1	0		EBAFRM
Nc1nc2c(ncn2CC(=O)c2ccc(O)c(C(=O)[O-])c2)c(=O)[nH]1	ZINC000103289995	219284810	/nfs/dbraw/zinc/28/48/10/219284810.db2.gz	OKEPLUQXNRMWTL-UHFFFAOYSA-N	-1	0	329.272	-0.012	1	0		EBAFRM
C[C@@H]1NC(=O)[C@H](CO)NC(=O)CCCCCC[C@H](C(=O)[O-])CC1=O	ZINC000072112740	216011426	/nfs/dbraw/zinc/01/14/26/216011426.db2.gz	HXUFDHHJEDHQJB-SRVKXCTJSA-N	-1	0	342.392	-0.018	1	0		EBAFRM
C/C=C\c1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	ZINC000095099020	560062829	/nfs/dbraw/zinc/06/28/29/560062829.db2.gz	HBQGHTRBYUFZLV-YWOSOJOOSA-N	-1	0	340.328	-0.001	1	0	biogenic,in-vitro	EBAFRM
CC(=O)NCC[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@@H]2C1	ZINC000013383689	560216026	/nfs/dbraw/zinc/21/60/26/560216026.db2.gz	SZSFOKCNKPUNLN-OFMDWJKZSA-N	-1	0	344.389	-0.831	1	0	in-vitro	EBAFRM
COC(=S)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444114	574413421	/nfs/dbraw/zinc/41/34/21/574413421.db2.gz	ZOIAMMQYAZSWRX-DITHVHIGSA-N	-1	0	343.401	-0.086	1	0	endogenous,in-man	EBAFRM
[NH3+][C@@H](Cc1c(=O)[n-]oc1-c1nnn(Cc2ccccc2)n1)C(=O)[O-]	ZINC000016052344	581101047	/nfs/dbraw/zinc/10/10/47/581101047.db2.gz	ZNMNDDBPIVAUGG-JTQLQIEISA-N	-1	0	330.304	-0.376	1	0	in-vitro	EBAFRM
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]2O[P@](=O)([O-])O[C@@H]21	ZINC000003871394	210082095	/nfs/dbraw/zinc/08/20/95/210082095.db2.gz	KMYWVDDIPVNLME-HUEBKHCJSA-N	-1	0	329.209	-0.817	1	0	in-man,metabolite	EBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000006924034	560206643	/nfs/dbraw/zinc/20/66/43/560206643.db2.gz	IVOMOUWHDPKRLL-HGOUYRHRSA-N	-1	0	329.209	-0.817	1	0	in-vitro	EBAFRM
Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2ccccc2C(=O)[O-])c1=O	ZINC000035323581	213021820	/nfs/dbraw/zinc/02/18/20/213021820.db2.gz	INFYMHSPYPIMBU-LBPRGKRZSA-N	-1	0	347.327	-0.523	1	0		EBAFRM
CC(=O)N/C=C/[S@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)O)[C@H]2C1	ZINC000026662381	212529419	/nfs/dbraw/zinc/52/94/19/212529419.db2.gz	OLJZNOCSKZHZQJ-NSUOEBIFSA-N	-1	0	328.346	-0.750	1	0		EBAFRM
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=COC[C@H]12)c1ccc(O)cc1	ZINC000028223165	518197666	/nfs/dbraw/zinc/19/76/66/518197666.db2.gz	SNLISZIKEUXFCI-JLLWLGSASA-N	-1	0	333.300	-0.956	1	0		EBAFRM
CC(=O)NCC[S@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@@H]2C1	ZINC000013383690	560216017	/nfs/dbraw/zinc/21/60/17/560216017.db2.gz	SZSFOKCNKPUNLN-KNRIGSIYSA-N	-1	0	344.389	-0.831	1	0	in-vitro	EBAFRM
[NH3+][C@H](Cc1c(=O)[n-]oc1-c1nnn(Cc2ccccc2)n1)C(=O)[O-]	ZINC000028644197	581101080	/nfs/dbraw/zinc/10/10/80/581101080.db2.gz	ZNMNDDBPIVAUGG-SNVBAGLBSA-N	-1	0	330.304	-0.376	1	0		EBAFRM
Nc1cccc2c1nnn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000038483199	213210489	/nfs/dbraw/zinc/21/04/89/213210489.db2.gz	LYMBJESVEMBXIF-QCNRFFRDSA-N	-1	0	328.221	-0.212	1	0		EBAFRM
CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013507513	211569640	/nfs/dbraw/zinc/56/96/40/211569640.db2.gz	LSSCUUZYHOFSDS-GUBZILKMSA-N	-1	0	331.369	-0.701	1	0		EBAFRM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3cccc(O)c3n2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000040165409	571760887	/nfs/dbraw/zinc/76/08/87/571760887.db2.gz	YQBCNQXCTHWJOK-DKBOKBLXSA-N	-1	0	337.284	-0.789	1	0	endogenous,in-man	EBAFRM
O=C([O-])[C@H]1O[C@@H](OC(=O)c2c[nH]c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085589744	571785223	/nfs/dbraw/zinc/78/52/23/571785223.db2.gz	BDNWJTRKUBXAGH-HJHSNUOESA-N	-1	0	337.284	-0.783	1	0	endogenous,in-man	EBAFRM
Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2ccoc2C(=O)[O-])c1=O	ZINC000035324272	213022344	/nfs/dbraw/zinc/02/23/44/213022344.db2.gz	FVOROBNPSXTTAH-VIFPVBQESA-N	-1	0	337.288	-0.930	1	0		EBAFRM
CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2OC1	ZINC000028008444	212595061	/nfs/dbraw/zinc/59/50/61/212595061.db2.gz	OSYPMVKMNCWIIC-PGUXBMHVSA-N	-1	0	331.328	-0.272	1	0		EBAFRM
CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@H](C(C)(C)O)[C@@H]2C1	ZINC000014920437	560227412	/nfs/dbraw/zinc/22/74/12/560227412.db2.gz	FWWJFXYMDLTDNO-HQJFNXOMSA-N	-1	0	342.373	-0.360	1	0	in-vitro	EBAFRM
CC(=O)N/C=C/[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@H](C(C)(C)O)[C@H]2C1	ZINC000014920442	560227444	/nfs/dbraw/zinc/22/74/44/560227444.db2.gz	FWWJFXYMDLTDNO-YZBSCSQMSA-N	-1	0	342.373	-0.360	1	0	in-vitro	EBAFRM
C[C@@H]1NC(=O)CCCCCC[C@@H](C(=O)[O-])NC(=O)[C@H](C)NC1=O	ZINC000013489560	211567219	/nfs/dbraw/zinc/56/72/19/211567219.db2.gz	VVYAQBKHUJSQSM-DCAQKATOSA-N	-1	0	327.381	-0.081	1	0		EBAFRM
Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000001609621	303506649	/nfs/dbraw/zinc/50/66/49/303506649.db2.gz	IVOMOUWHDPKRLL-CMEPRQAFSA-N	-1	0	329.209	-0.817	1	0		EBAFRM
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H]2O[P@](=O)([O-])O[C@@H]21	ZINC000012958463	560213432	/nfs/dbraw/zinc/21/34/32/560213432.db2.gz	KMYWVDDIPVNLME-DEGSGYPDSA-N	-1	0	329.209	-0.817	1	0	in-vitro,metabolite	EBAFRM
CC(=O)NCC[S@@](=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1	ZINC000013383691	560216046	/nfs/dbraw/zinc/21/60/46/560216046.db2.gz	SZSFOKCNKPUNLN-DOBHQFDZSA-N	-1	0	344.389	-0.831	1	0	in-vitro	EBAFRM
N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])c1ccc(O)cc1	ZINC000027323669	212553804	/nfs/dbraw/zinc/55/38/04/212553804.db2.gz	NQTZUGXGGNMKFH-VWYCJHECSA-N	-1	0	341.345	-0.994	1	0		EBAFRM
COC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444117	574413423	/nfs/dbraw/zinc/41/34/23/574413423.db2.gz	ZOIAMMQYAZSWRX-ZPTNNJSTSA-N	-1	0	343.401	-0.086	1	0	endogenous,in-man	EBAFRM
C/C=C\c1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1	ZINC000095099019	290948507	/nfs/dbraw/zinc/94/85/07/290948507.db2.gz	HBQGHTRBYUFZLV-CWUBTVOYSA-N	-1	0	340.328	-0.001	1	0	biogenic,in-vitro	EBAFRM
C[C@@H]1O[C@H](Oc2coc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	ZINC000085541412	560071536	/nfs/dbraw/zinc/07/15/36/560071536.db2.gz	XCVOCJFOQNDTNC-RSDNSXNDSA-N	-1	0	340.284	-0.590	1	0	biogenic,in-vitro	EBAFRM
CC[C@H](O[P@](=O)(CC[C@@H]([NH3+])C(=O)[O-])OC)C(=O)NCC(=O)[O-]	ZINC000103233399	219273645	/nfs/dbraw/zinc/27/36/45/219273645.db2.gz	PTWZIJATQGFFTL-BORLJHCYSA-N	-1	0	340.269	-0.376	1	0		EBAFRM