smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(N(C)C)n1	ZINC000095558375	185379982	/nfs/dbraw/zinc/37/99/82/185379982.db2.gz	WXRPBLGJVPMFIT-UTLUCORTSA-N	0	0	322.369	-0.401	1	0		DBAFRN
CC(C)(CCS(=O)(=O)C[C@H](O)[C@H](O)CO)N(Cl)Cl	ZINC000096933024	185392541	/nfs/dbraw/zinc/39/25/41/185392541.db2.gz	IQNFVWDGRIVKOO-SFYZADRCSA-N	0	0	324.226	-0.106	1	0		DBAFRN
OC[C@@H]1O[C@@H](n2cnc3c2nc(Cl)nc3Cl)[C@@H](O)[C@@H]1O	ZINC000006865177	190625409	/nfs/dbraw/zinc/62/54/09/190625409.db2.gz	HJXWZGVMHDPCRS-FULWYAMNSA-N	0	0	321.120	-0.255	1	0		DBAFRN
Nc1nc2c(ncn2[C@H]2S[C@@H](CO)[C@H](O)[C@@H]2O)c(=S)[nH]1	ZINC000029489747	190655587	/nfs/dbraw/zinc/65/55/87/190655587.db2.gz	MLMHTQZFUSSXMA-GIMIYPNGSA-N	0	0	315.380	-0.975	1	0		DBAFRN
CC[C@H](C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	ZINC000072135648	191046610	/nfs/dbraw/zinc/04/66/10/191046610.db2.gz	IRLSBXMQJPGLMY-UNUCDPEXSA-N	0	0	302.302	-0.361	1	0		DBAFRN
C[C@]1(O)CC[C@@]2(O)[C@@]13C[C@H]1O[C@@](O)(C3)OC[C@]2(C)[C@@]1(C)O	ZINC000095910429	290887682	/nfs/dbraw/zinc/88/76/82/290887682.db2.gz	FPUYWEZSNVWNGA-BXPKWHOZSA-N	0	0	300.351	-0.125	1	0	biogenic,in-vitro	DBAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1Oc1ccccc1	ZINC000005378061	181236389	/nfs/dbraw/zinc/23/63/89/181236389.db2.gz	KVVHKGWRRCMZOE-DRZSPHRISA-N	0	0	320.301	-0.030	1	0		DBAFRN
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1F	ZINC000005760036	181281467	/nfs/dbraw/zinc/28/14/67/181281467.db2.gz	WDDPHFBMKLOVOX-XFKKPQJTSA-N	0	0	303.681	-0.349	1	0		DBAFRN
CCCC(=O)O[C@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000005781666	181283526	/nfs/dbraw/zinc/28/35/26/181283526.db2.gz	GRNXEUAKNOKWFO-AEJSXWLSSA-N	0	0	316.285	-0.333	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2CS[C@H](CO)O2)cc1Br	ZINC000006524012	181349615	/nfs/dbraw/zinc/34/96/15/181349615.db2.gz	GMHAMEKOPZZEBD-PHDIDXHHSA-N	0	0	309.141	-0.121	1	0		DBAFRN
CC(=O)OCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1	ZINC000013825349	181903138	/nfs/dbraw/zinc/90/31/38/181903138.db2.gz	CBCCXWBWQDCXLH-UHFFFAOYSA-N	0	0	313.378	-0.268	1	0		DBAFRN
Cc1cn([C@H]2C[C@H](n3cncn3)[C@H]([C@H](C)O)O2)c(=O)[nH]c1=O	ZINC000017217658	182080129	/nfs/dbraw/zinc/08/01/29/182080129.db2.gz	UUKCXTBOFZZPRV-MMWGEVLESA-N	0	0	307.310	-0.654	1	0		DBAFRN
CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)O1	ZINC000027760237	182490914	/nfs/dbraw/zinc/49/09/14/182490914.db2.gz	AFOOFIUKMZGVOO-JBLDHEPKSA-N	0	0	311.294	-0.392	1	0		DBAFRN
CC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-]	ZINC000040465884	183072811	/nfs/dbraw/zinc/07/28/11/183072811.db2.gz	JBHHRHPNDHTMOP-UHFFFAOYSA-N	0	0	310.331	-0.022	1	0		DBAFRN
CC(C)(C)C(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO	ZINC000040918625	183149125	/nfs/dbraw/zinc/14/91/25/183149125.db2.gz	ONURPUALWMPUIM-RCZSTQMZSA-N	0	0	303.355	-0.253	1	0		DBAFRN
NC(=O)CC[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040939421	183149633	/nfs/dbraw/zinc/14/96/33/183149633.db2.gz	HTPDFFIOTVLNBK-RYUDHWBXSA-N	0	0	305.334	-0.383	1	0		DBAFRN
CCc1nc2c(nc1C)C(NCCO)=NS(=O)(=O)N2CC	ZINC000027427501	536154597	/nfs/dbraw/zinc/15/45/97/536154597.db2.gz	QEYGHDDQWXQLLR-UHFFFAOYSA-N	0	0	313.383	-0.239	1	0		DBAFRN
CO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095913663	560056518	/nfs/dbraw/zinc/05/65/18/560056518.db2.gz	HOQOISZNONCBAK-YGEZULPYSA-N	0	0	314.290	-0.997	1	0	biogenic,in-vitro	DBAFRN
C/C=C1\C(=O)O[C@@]23C=C[C@H]4[C@@H]2[C@@H](O[C@@H]13)O[C@H](O)[C@H]4C(=O)OC	ZINC000033831186	560088706	/nfs/dbraw/zinc/08/87/06/560088706.db2.gz	UEOKCUGZTJHPBW-NDFVJEEMSA-N	0	0	308.286	-0.107	1	0	biogenic,in-vitro	DBAFRN
CCCCCC(=O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014495017	571710591	/nfs/dbraw/zinc/71/05/91/571710591.db2.gz	LXYZKMJJLXYZTE-MQLXINIDSA-N	0	0	306.355	-0.658	1	0	endogenous,in-man	DBAFRN
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439744	571762161	/nfs/dbraw/zinc/76/21/61/571762161.db2.gz	KAFKKRJQHOECGW-JCOFBHIZSA-N	0	0	305.334	-0.012	1	0	endogenous,in-man	DBAFRN
NC(=O)CC[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027569	571768380	/nfs/dbraw/zinc/76/83/80/571768380.db2.gz	KGNSGRRALVIRGR-MNOVXSKESA-N	0	0	309.322	-0.903	1	0	endogenous,in-man	DBAFRN
O=C(CO[N+](=O)[O-])N1CCN(c2ncnc3nc[nH]c32)CC1	ZINC000095562503	185380079	/nfs/dbraw/zinc/38/00/79/185380079.db2.gz	TULKVOYJTKCTNC-UHFFFAOYSA-N	0	0	307.270	-0.790	1	0		DBAFRN
O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1C1CCCC1	ZINC000095598881	185382435	/nfs/dbraw/zinc/38/24/35/185382435.db2.gz	PNPLZWYABQPZGD-CQSZACIVSA-N	0	0	317.455	-0.447	3	0		DBAFRN
CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000096917871	185391373	/nfs/dbraw/zinc/39/13/73/185391373.db2.gz	IQKLBZIMSKNETC-NSHDSACASA-N	0	0	306.428	-0.259	1	0		DBAFRN
CC(=O)OCC(=Cc1c(C)c(=O)[nH]c(=O)n1C)COC(C)=O	ZINC000072124616	191041340	/nfs/dbraw/zinc/04/13/40/191041340.db2.gz	MBAGMUMZWIGJDV-UHFFFAOYSA-N	0	0	310.306	-0.108	1	0		DBAFRN
NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CCO)CN2	ZINC000003806494	181045834	/nfs/dbraw/zinc/04/58/34/181045834.db2.gz	SWJFJILZVWPRQR-RXMQYKEDSA-N	0	0	312.394	-0.654	1	0		DBAFRN
O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCOCC1	ZINC000003905696	181055728	/nfs/dbraw/zinc/05/57/28/181055728.db2.gz	CWGBZPDGBSWHAV-RNJOBUHISA-N	0	0	319.361	-0.165	1	0		DBAFRN
Nc1nc2[nH]c(SCC(=O)N3CCOCC3)nc2c(=O)[nH]1	ZINC000004133982	181077381	/nfs/dbraw/zinc/07/73/81/181077381.db2.gz	ZLHVMHXMVXGHNI-UHFFFAOYSA-N	0	0	310.339	-0.821	1	0		DBAFRN
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1F	ZINC000005760038	181281454	/nfs/dbraw/zinc/28/14/54/181281454.db2.gz	WDDPHFBMKLOVOX-GCRYWEQZSA-N	0	0	303.681	-0.349	1	0		DBAFRN
CCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000005781618	181283628	/nfs/dbraw/zinc/28/36/28/181283628.db2.gz	HJDPVVLZVFWYGR-IVZWLZJFSA-N	0	0	316.285	-0.333	1	0		DBAFRN
CCOC(=O)[C@H]1OC(=O)C[C@H]1[C@]1(C(=O)OCC)C=CC(=O)O1	ZINC000005831375	181287468	/nfs/dbraw/zinc/28/74/68/181287468.db2.gz	DPGDZEKEPCYVFJ-YKHWKNEFSA-N	0	0	312.274	-0.104	1	0		DBAFRN
CCN1C[C@H](C(=O)N2CCc3cc(C(N)=O)n(C)c3C2)CC1=O	ZINC000095358260	193429827	/nfs/dbraw/zinc/42/98/27/193429827.db2.gz	KMGIVMKSMGNZLB-LLVKDONJSA-N	0	0	318.377	-0.123	1	0		DBAFRN
C[C@@]12C=C[C@@](C)([C@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@H]31)[C@H]1C(=O)NC(=O)[C@@H]12	ZINC000017141655	182077288	/nfs/dbraw/zinc/07/72/88/182077288.db2.gz	JUKGLXWMLJXYLC-ZSUUZWRJSA-N	0	0	300.314	-0.394	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)=C(F)F	ZINC000026006812	182428406	/nfs/dbraw/zinc/42/84/06/182428406.db2.gz	ULOATKPCCFDTEQ-RRKCRQDMSA-N	0	0	308.212	-0.288	1	0		DBAFRN
COC1=C([N+](=O)[O-])[C@@H](CC(C)=O)N(C[C@H](O)CO)C(OC)=N1	ZINC000026569045	182445666	/nfs/dbraw/zinc/44/56/66/182445666.db2.gz	JGVSGBOWZVYKJV-DTWKUNHWSA-N	0	0	317.298	-0.903	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)[C@@H](O)C2)cc1-c1cccs1	ZINC000027433699	182472930	/nfs/dbraw/zinc/47/29/30/182472930.db2.gz	DSEVFBQWNHIYIC-LSJOCFKGSA-N	0	0	324.358	-0.052	1	0		DBAFRN
CCCCNc1cc(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O	ZINC000028524275	182526489	/nfs/dbraw/zinc/52/64/89/182526489.db2.gz	DMSVZKBYVYJXDJ-LHNIVKCTSA-N	0	0	321.337	-0.562	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)C[C@@H]2O)cc1Br	ZINC000040724214	183124559	/nfs/dbraw/zinc/12/45/59/183124559.db2.gz	VUXYQPXAGVWPHV-ARDNSNSESA-N	0	0	305.128	-0.397	1	0		DBAFRN
CCSC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049019910	183702447	/nfs/dbraw/zinc/70/24/47/183702447.db2.gz	HMXHURAGFHWODC-PPSWKLDYSA-N	0	0	311.367	-0.219	1	0		DBAFRN
C=C(NC(=O)[C@@H](CC(C)C)NC(=O)C[NH3+])[P@](=O)([O-])OC	ZINC000013366781	560214970	/nfs/dbraw/zinc/21/49/70/560214970.db2.gz	AEMANCFFPKYKRB-SECBINFHSA-N	0	0	307.287	-0.105	1	0	in-vitro	DBAFRN
CCCCCC(=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014495023	571710567	/nfs/dbraw/zinc/71/05/67/571710567.db2.gz	LXYZKMJJLXYZTE-XGFWRYKXSA-N	0	0	306.355	-0.658	1	0	endogenous,in-man	DBAFRN
N[C@H](Cc1ccc(O)cc1)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617811	571796700	/nfs/dbraw/zinc/79/67/00/571796700.db2.gz	NHXCEHCKISFORA-GHMZBOCLSA-N	0	0	309.322	-0.903	1	0	endogenous,in-man	DBAFRN
C[C@H](O)[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027362	574414991	/nfs/dbraw/zinc/41/49/91/574414991.db2.gz	YBRHKUNWEYBZGT-RLCGTCKNSA-N	0	0	305.334	-0.012	1	0	endogenous,in-man	DBAFRN
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027662	574415083	/nfs/dbraw/zinc/41/50/83/574415083.db2.gz	KAFKKRJQHOECGW-ZEGGKSINSA-N	0	0	305.334	-0.012	1	0	endogenous,in-vitro	DBAFRN
O=C(NCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCOCC1	ZINC000003905695	181055776	/nfs/dbraw/zinc/05/57/76/181055776.db2.gz	CWGBZPDGBSWHAV-MPZDIEGVSA-N	0	0	319.361	-0.165	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1Br	ZINC000003842733	181047972	/nfs/dbraw/zinc/04/79/72/181047972.db2.gz	JFXWLOHKRGMICX-PUZBXXCTSA-N	0	0	317.139	-0.397	1	0		DBAFRN
CCOC(=O)[C@H]1CCCN(c2c(=O)c(=O)c2N2CCOCC2)C1	ZINC000005068330	181200399	/nfs/dbraw/zinc/20/03/99/181200399.db2.gz	JSAWDQZFVVHWEM-NSHDSACASA-N	0	0	322.361	-0.101	3	0		DBAFRN
O=C([O-])[C@H]1C=CCN1C(=O)[C@H]1C=CCN1C(=O)[C@H]1C=CC[NH2+]1	ZINC000005566611	181257945	/nfs/dbraw/zinc/25/79/45/181257945.db2.gz	WXLLNXVAJINDCK-IJLUTSLNSA-N	0	0	303.318	-0.867	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1C=CCl	ZINC000006524126	181349924	/nfs/dbraw/zinc/34/99/24/181349924.db2.gz	SBDDHCFEHJZNAR-WJDCWECUSA-N	0	0	320.754	-0.926	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)C2)cc1Br	ZINC000017124485	182076218	/nfs/dbraw/zinc/07/62/18/182076218.db2.gz	QHHYJBCNPLKREM-BBVRLYRLSA-N	0	0	305.128	-0.397	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@@H](O)C2)cc1Br	ZINC000017124488	182076440	/nfs/dbraw/zinc/07/64/40/182076440.db2.gz	QHHYJBCNPLKREM-JKMUOGBPSA-N	0	0	305.128	-0.397	1	0		DBAFRN
CNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N)C[C@@H]1O	ZINC000026569409	182446210	/nfs/dbraw/zinc/44/62/10/182446210.db2.gz	CQUPTVLDZHRYAO-BFHQHQDPSA-N	0	0	312.717	-0.544	1	0		DBAFRN
CC[S@](=O)C[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000027715226	182488045	/nfs/dbraw/zinc/48/80/45/182488045.db2.gz	MPJQLRBTVRAESZ-GANJFCNPSA-N	0	0	302.352	-0.738	1	0		DBAFRN
CNc1nc(NCCO)nc2c(NC)nc(NCCO)nc12	ZINC000028710645	182536185	/nfs/dbraw/zinc/53/61/85/182536185.db2.gz	NQXBORDEMFGADA-UHFFFAOYSA-N	0	0	308.346	-0.688	1	0		DBAFRN
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(N)=O)c(C)c1	ZINC000040897510	183147167	/nfs/dbraw/zinc/14/71/67/183147167.db2.gz	XQZUMUXMGYICBA-JTQLQIEISA-N	0	0	313.379	-0.299	1	0		DBAFRN
OC[C@H]1O[C@]2(ON=C(c3ccccc3)S2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000040950054	183150442	/nfs/dbraw/zinc/15/04/42/183150442.db2.gz	BDDBEOZZUSMPQL-HMUNZLOLSA-N	0	0	313.331	-0.761	1	0		DBAFRN
[O-][N+]1=C2CCc3nonc3[C@@]2(O)[C@@H]2CCC[C@@]21N1CCOCC1	ZINC000101623591	304849615	/nfs/dbraw/zinc/84/96/15/304849615.db2.gz	HMPOXIXECQTLTG-BYCMXARLSA-N	0	0	320.349	-0.003	1	0		DBAFRN
CCCCCC(=O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014495026	571710603	/nfs/dbraw/zinc/71/06/03/571710603.db2.gz	LXYZKMJJLXYZTE-POQQGIQPSA-N	0	0	306.355	-0.658	1	0	endogenous,in-man	DBAFRN
O=C1O[C@@H]2[C@H](O)CO[C@@]2(O)[C@]1(O)Cc1c[nH]c2ccccc12	ZINC000014856854	571726062	/nfs/dbraw/zinc/72/60/62/571726062.db2.gz	OMSJCIOTCFHSIT-RJZRQDKASA-N	0	0	305.286	-0.553	1	0	endogenous,in-man	DBAFRN
O=C(/C=C/c1ccccc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014926923	571727817	/nfs/dbraw/zinc/72/78/17/571727817.db2.gz	CJGRGYBLAHPYOM-QQRPHXLASA-N	0	0	310.302	-0.957	1	0	endogenous,in-man	DBAFRN
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027166	574414912	/nfs/dbraw/zinc/41/49/12/574414912.db2.gz	KAFKKRJQHOECGW-WQHBLYJGSA-N	0	0	305.334	-0.012	1	0	endogenous,in-vitro	DBAFRN
O=C1CS[C@@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1ccccc1	ZINC000095555114	185379768	/nfs/dbraw/zinc/37/97/68/185379768.db2.gz	NFRVIIMYFOECRT-CYDRSHDDSA-N	0	0	311.359	-0.426	1	0		DBAFRN
COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000095604239	185382506	/nfs/dbraw/zinc/38/25/06/185382506.db2.gz	WYYXZUNLEYZALB-KMEHANEDSA-N	0	0	310.310	-0.976	1	0		DBAFRN
CC(C)(CO)[C@@H](O)C(=O)NCC(=O)NCCc1ccccc1	ZINC000096917925	185391586	/nfs/dbraw/zinc/39/15/86/185391586.db2.gz	PRIPKKMEWWMHOH-AWEZNQCLSA-N	0	0	308.378	-0.159	1	0		DBAFRN
CC(C)(CCS(=O)(=O)[C@@H](CO)[C@H](O)CO)N(Cl)Cl	ZINC000096933028	185392431	/nfs/dbraw/zinc/39/24/31/185392431.db2.gz	HZNGASGJKDPCFK-SFYZADRCSA-N	0	0	324.226	-0.106	1	0		DBAFRN
CON1C(=O)[C@H](CO)NC(=O)[C@]1(O)Cc1c[nH]c2ccccc12	ZINC000084655124	192451830	/nfs/dbraw/zinc/45/18/30/192451830.db2.gz	SXFOZGYJEJAZDJ-SWLSCSKDSA-N	0	0	319.317	-0.720	1	0		DBAFRN
CCO[C@H]1O[C@@H]2[C@@H](O1)[C@H](CO)O[C@@H]2n1cnc2c1ncnc2N	ZINC000004188269	181082948	/nfs/dbraw/zinc/08/29/48/181082948.db2.gz	GSAINKDJWMWPIU-BIMBKFBVSA-N	0	0	323.309	-0.598	2	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)C2)cc1Br	ZINC000005662952	181268819	/nfs/dbraw/zinc/26/88/19/181268819.db2.gz	QHHYJBCNPLKREM-ATRFCDNQSA-N	0	0	305.128	-0.397	1	0		DBAFRN
CCOC(=O)[C@@H]1CSC(=O)N1C(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000006403353	181338348	/nfs/dbraw/zinc/33/83/48/181338348.db2.gz	RWJODUNDCFBRHJ-BQBZGAKWSA-N	0	0	304.324	-0.194	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2CS[C@H](CO)O2)cc1Br	ZINC000006524109	181349878	/nfs/dbraw/zinc/34/98/78/181349878.db2.gz	GMHAMEKOPZZEBD-NTSWFWBYSA-N	0	0	309.141	-0.121	1	0		DBAFRN
CO[C@H]1N([C@@H]2C[C@@H](F)[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	ZINC000017214495	182080056	/nfs/dbraw/zinc/08/00/56/182080056.db2.gz	SHSXDBAUEKBHQZ-LGPRWUOZSA-N	0	0	310.709	-0.046	1	0		DBAFRN
CCCCn1nnnc1NC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000020326613	182207777	/nfs/dbraw/zinc/20/77/77/182207777.db2.gz	XCKWRHVCSFPDIU-QMMMGPOBSA-N	0	0	302.360	-0.218	1	0		DBAFRN
COc1ccc([C@H]2OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O2)cc1O	ZINC000027425943	182471708	/nfs/dbraw/zinc/47/17/08/182471708.db2.gz	GSBCOXPBEFRSTD-LHEWDLALSA-N	0	0	314.290	-0.746	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)[C@@H](O)C2)cc1C(F)(F)F	ZINC000027438934	182473002	/nfs/dbraw/zinc/47/30/02/182473002.db2.gz	LVGLDFXDHXCWBE-APQOSEDMSA-N	0	0	310.228	-0.761	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)S2)cc1C(F)(F)F	ZINC000027879019	182494584	/nfs/dbraw/zinc/49/45/84/182494584.db2.gz	RJPKHDWFWWFMNZ-DSYKOEDSSA-N	0	0	312.269	-0.087	1	0		DBAFRN
Nc1nc(=O)n([C@@H]2C[C@H](CO)[C@@H](O)C2)cc1Br	ZINC000029465412	182566298	/nfs/dbraw/zinc/56/62/98/182566298.db2.gz	QFCPVEHWUKYIRB-JKMUOGBPSA-N	0	0	304.144	-0.108	1	0		DBAFRN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000040379100	183057896	/nfs/dbraw/zinc/05/78/96/183057896.db2.gz	IKZNYAJPDZHLDD-YPMHNXCESA-N	0	0	305.334	-0.011	1	0		DBAFRN
CC(C)CC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO	ZINC000040918730	183148911	/nfs/dbraw/zinc/14/89/11/183148911.db2.gz	BRDJRVMVVSSVSN-YHALQVAKSA-N	0	0	303.355	-0.253	1	0		DBAFRN
O=C(NCCO)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2	ZINC000045367903	183501830	/nfs/dbraw/zinc/50/18/30/183501830.db2.gz	BFGRVDLSWZETLP-JHJVBQTASA-N	0	0	306.318	-0.753	1	0		DBAFRN
COc1cc(O)c2c(c1)[C@H](O)[C@H]1[C@@H](O)[C@](C)(O)[C@H](O)C[C@@H]1C2=O	ZINC000058598726	184124508	/nfs/dbraw/zinc/12/45/08/184124508.db2.gz	NDGIDBHYSCKXJM-CBDPYCFPSA-N	0	0	324.329	-0.261	1	0		DBAFRN
COC(=O)C1=CO[C@@H]2O[C@H]3[C@H]([C@@H](C)O)C(=O)O[C@]34C=C[C@H]1[C@H]24	ZINC000070454109	560048545	/nfs/dbraw/zinc/04/85/45/560048545.db2.gz	RMYLCIMGXGYTTK-LVBAAOLSSA-N	0	0	308.286	-0.107	1	0	biogenic,in-vitro	DBAFRN
CC(C)=CC/C=C(\C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015119940	571731835	/nfs/dbraw/zinc/73/18/35/571731835.db2.gz	BHPXBBXWEPCSOK-YZNVXTFUSA-N	0	0	316.350	-0.368	1	0	endogenous,in-man	DBAFRN
C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439754	571762001	/nfs/dbraw/zinc/76/20/01/571762001.db2.gz	YBRHKUNWEYBZGT-WLTAIBSBSA-N	0	0	305.334	-0.012	1	0	endogenous,in-vitro	DBAFRN
COc1cc(O)c2c(c1)C(=O)[C@H]1[C@@H](O)[C@](C)(O)[C@H](O)C[C@@H]1[C@H]2O	ZINC000096903378	185390432	/nfs/dbraw/zinc/39/04/32/185390432.db2.gz	WCDSEXBCUGEBMO-YFVPKAEFSA-N	0	0	324.329	-0.261	1	0		DBAFRN
Nc1ncnc2c1c1ccccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000096915922	185391471	/nfs/dbraw/zinc/39/14/71/185391471.db2.gz	MDGZHEKWLXRFOH-SDBHATRESA-N	0	0	316.317	-0.222	1	0		DBAFRN
NS(=O)(=O)c1cnccc1N1CCN(c2ncccn2)CC1	ZINC000096932822	185392481	/nfs/dbraw/zinc/39/24/81/185392481.db2.gz	DNYJMYWRVNNZKU-UHFFFAOYSA-N	0	0	320.378	-0.154	1	0		DBAFRN
CC(C)(CCS(=O)(=O)C[C@@H](O)[C@@H](O)CO)N(Cl)Cl	ZINC000096933027	185392490	/nfs/dbraw/zinc/39/24/90/185392490.db2.gz	IQNFVWDGRIVKOO-JGVFFNPUSA-N	0	0	324.226	-0.106	1	0		DBAFRN
CC1=CC[C@]2(O)[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3	ZINC000038296217	290887061	/nfs/dbraw/zinc/88/70/61/290887061.db2.gz	XPACPYUBNPRNDG-NIOBCZAXSA-N	0	0	310.302	-0.962	1	0	biogenic,in-vitro	DBAFRN
C[C@@]12/C=C3/OC(=O)C(CO)=C3[C@@H](O)C[C@](C)(O)[C@@](O)(CC1)O2	ZINC000085722611	290887683	/nfs/dbraw/zinc/88/76/83/290887683.db2.gz	DFVXZXVMGOXJCF-XWKSJXAGSA-N	0	0	312.318	-0.511	1	0	biogenic	DBAFRN
CON1C(=O)[C@@H](CO)NC(=O)[C@]1(O)Cc1c[nH]c2ccccc12	ZINC000084655126	192451754	/nfs/dbraw/zinc/45/17/54/192451754.db2.gz	SXFOZGYJEJAZDJ-IUODEOHRSA-N	0	0	319.317	-0.720	1	0		DBAFRN
O=C1O[C@@H]2[C@H](O)CO[C@]2(O)[C@]1(O)Cc1c[nH]c2ccccc12	ZINC000002575152	180936125	/nfs/dbraw/zinc/93/61/25/180936125.db2.gz	OMSJCIOTCFHSIT-UXOAXIEHSA-N	0	0	305.286	-0.553	1	0	endogenous,in-man	DBAFRN
CC(C)O[C@H]1O[C@@H](CO)[C@@H](O)C[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000005963094	181301459	/nfs/dbraw/zinc/30/14/59/181301459.db2.gz	IZNQGBYRARYNJL-GMOBBJLQSA-N	0	0	318.301	-0.890	1	0		DBAFRN
CCO[C@H]1O[C@H]2[C@H](n3cnc4c3ncnc4N)O[C@H](CO)[C@@H]2O1	ZINC000013144523	181833620	/nfs/dbraw/zinc/83/36/20/181833620.db2.gz	GSAINKDJWMWPIU-HICVUQSGSA-N	0	0	323.309	-0.598	1	0		DBAFRN
OC[C@H]1O[C@@H](n2cnc3c2ncnc3N2CCCC2)[C@@H](O)[C@@H]1O	ZINC000017104656	182074709	/nfs/dbraw/zinc/07/47/09/182074709.db2.gz	PGUZGBYEKYPBII-GCDPNZCJSA-N	0	0	321.337	-0.962	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@@H](CO)C[C@H]2O)cc1Br	ZINC000017124472	182076571	/nfs/dbraw/zinc/07/65/71/182076571.db2.gz	VUXYQPXAGVWPHV-MHSYXAOVSA-N	0	0	305.128	-0.397	1	0		DBAFRN
Cn1c(=O)c2c(n(C)c1=O)NCN(CCCN1CCCC1=O)C2	ZINC000020320212	182206333	/nfs/dbraw/zinc/20/63/33/182206333.db2.gz	AVIWFMGPBOQCDH-UHFFFAOYSA-N	0	0	321.381	-0.719	1	0		DBAFRN
CCO[C@@H]1O[C@H]2[C@H](n3cnc4c3ncnc4N)O[C@H](CO)[C@@H]2O1	ZINC000013144525	374351460	/nfs/dbraw/zinc/35/14/60/374351460.db2.gz	GSAINKDJWMWPIU-SUMDYLMYSA-N	0	0	323.309	-0.598	1	0		DBAFRN
CNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(Cl)nc3N)C[C@@H]1O	ZINC000026569411	182446188	/nfs/dbraw/zinc/44/61/88/182446188.db2.gz	CQUPTVLDZHRYAO-KZLJYQGOSA-N	0	0	312.717	-0.544	1	0		DBAFRN
C=C(NC(=O)c1cnccn1)C(=O)N1CCC[C@H]1C(=O)OC	ZINC000028521060	182526464	/nfs/dbraw/zinc/52/64/64/182526464.db2.gz	WHNVPWJRWVFJLA-NSHDSACASA-N	0	0	304.306	-0.116	1	0		DBAFRN
CSCC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000039818250	183022559	/nfs/dbraw/zinc/02/25/59/183022559.db2.gz	YHYDTTUSJXGTQK-UWVGGRQHSA-N	0	0	319.427	-0.202	1	0		DBAFRN
COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SC)N21	ZINC000061944675	184198147	/nfs/dbraw/zinc/19/81/47/184198147.db2.gz	PNGYTAYHKUFOSF-WEJSYRTGSA-N	0	0	311.363	-0.434	3	0		DBAFRN
CCCCCc1n[nH]nc1-c1nc(C(N)=O)nn1COCCO	ZINC000066100339	184388985	/nfs/dbraw/zinc/38/89/85/184388985.db2.gz	AFSZVBMHLAKRIY-UHFFFAOYSA-N	0	0	323.357	-0.139	1	0		DBAFRN
CCc1c(O)cc([C@H](NC(N)=[NH2+])C(=O)NCC(=O)[O-])cc1O	ZINC000014685466	560224444	/nfs/dbraw/zinc/22/44/44/560224444.db2.gz	SYZOREHQSLMKDW-NSHDSACASA-N	0	0	310.310	-0.615	1	0	in-vitro	DBAFRN
CCCCC[C@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012153262	571693432	/nfs/dbraw/zinc/69/34/32/571693432.db2.gz	PDTNYXYWXDHHEM-GHEKHTLGSA-N	0	0	308.371	-0.866	1	0	endogenous,in-man	DBAFRN
CC(C)=CC/C=C(\C)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015119943	571731911	/nfs/dbraw/zinc/73/19/11/571731911.db2.gz	BHPXBBXWEPCSOK-AUMMUXTNSA-N	0	0	316.350	-0.368	1	0	endogenous,in-man	DBAFRN
OC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@@H]1O	ZINC000044675977	571764627	/nfs/dbraw/zinc/76/46/27/571764627.db2.gz	OJYGBLRPYBAHRT-AGZHHQKVSA-N	0	0	309.529	-0.463	1	0	endogenous,in-man	DBAFRN
NC(=O)CC[C@@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386514	571805315	/nfs/dbraw/zinc/80/53/15/571805315.db2.gz	XJBIHCMJZGFGJM-SNVBAGLBSA-N	0	0	309.322	-0.071	1	0	endogenous,in-vitro	DBAFRN
NS(=O)(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1	ZINC000096910272	185391026	/nfs/dbraw/zinc/39/10/26/185391026.db2.gz	WFYXAVWBBGFCFS-UHFFFAOYSA-N	0	0	304.287	-0.075	1	0		DBAFRN
CC(C)(CCS(=O)(=O)[C@H](CO)[C@H](O)CO)N(Cl)Cl	ZINC000096933029	185392402	/nfs/dbraw/zinc/39/24/02/185392402.db2.gz	HZNGASGJKDPCFK-HTQZYQBOSA-N	0	0	324.226	-0.106	1	0		DBAFRN
CCCNc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000048999948	190677416	/nfs/dbraw/zinc/67/74/16/190677416.db2.gz	XUMLTIJAOXDPSU-PRFIWBCESA-N	0	0	309.326	-0.740	1	0		DBAFRN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000033829952	290886587	/nfs/dbraw/zinc/88/65/87/290886587.db2.gz	XABUTYXAHYMCDK-RKQHYHRCSA-N	0	0	314.290	-0.858	1	0	biogenic,in-vitro	DBAFRN
CC[C@H](C)[C@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O	ZINC000072136332	191046245	/nfs/dbraw/zinc/04/62/45/191046245.db2.gz	RLIBNXISHRXSCA-XHNCKOQMSA-N	0	0	306.409	-0.195	1	0		DBAFRN
CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O	ZINC000072136331	191046259	/nfs/dbraw/zinc/04/62/59/191046259.db2.gz	RLIBNXISHRXSCA-HRDYMLBCSA-N	0	0	306.409	-0.195	1	0		DBAFRN
CC(C)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	ZINC000072135131	191046847	/nfs/dbraw/zinc/04/68/47/191046847.db2.gz	NPEJGWJMESQVKE-DTHBNOIPSA-N	0	0	302.302	-0.676	1	0		DBAFRN
CCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000003778433	181045002	/nfs/dbraw/zinc/04/50/02/181045002.db2.gz	GWVBOBYCKWACFZ-HBNTYKKESA-N	0	0	312.322	-0.163	2	0		DBAFRN
CCCC(=O)O[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000004751729	181148493	/nfs/dbraw/zinc/14/84/93/181148493.db2.gz	GWVBOBYCKWACFZ-AXFHLTTASA-N	0	0	312.322	-0.163	2	0		DBAFRN
CCOC(=O)[C@@H]1CCCN(c2c(=O)c(=O)c2N2CCOCC2)C1	ZINC000005068325	181200431	/nfs/dbraw/zinc/20/04/31/181200431.db2.gz	JSAWDQZFVVHWEM-LLVKDONJSA-N	0	0	322.361	-0.101	3	0		DBAFRN
Nc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005161615	181211751	/nfs/dbraw/zinc/21/17/51/181211751.db2.gz	WUHZZVWKGCJQHU-IOSLPCCCSA-N	0	0	300.702	-0.722	1	0		DBAFRN
NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](CCO)CN2	ZINC000005493979	181249203	/nfs/dbraw/zinc/24/92/03/181249203.db2.gz	SWJFJILZVWPRQR-YFKPBYRVSA-N	0	0	312.394	-0.654	1	0		DBAFRN
COC(=O)NN1C(C)=C(C(=O)OC)[C@]2(CCOC2=O)[C@@]1(C)O	ZINC000005757524	181280872	/nfs/dbraw/zinc/28/08/72/181280872.db2.gz	PMTAVBJJKSHZCE-OLZOCXBDSA-N	0	0	314.294	-0.338	1	0		DBAFRN
COC(=O)NN1C(C)=C(C(=O)OC)[C@@]2(CCOC2=O)[C@@]1(C)O	ZINC000005757496	181280894	/nfs/dbraw/zinc/28/08/94/181280894.db2.gz	PMTAVBJJKSHZCE-CHWSQXEVSA-N	0	0	314.294	-0.338	1	0		DBAFRN
CCCC(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000005781652	181283820	/nfs/dbraw/zinc/28/38/20/181283820.db2.gz	GRNXEUAKNOKWFO-BBBLOLIVSA-N	0	0	316.285	-0.333	1	0		DBAFRN
CCOC(=O)[C@]12O[C@H](CCC1=O)C(C(=O)OC)=C2C(=O)OC	ZINC000005832194	181287622	/nfs/dbraw/zinc/28/76/22/181287622.db2.gz	AFWVZHOQIQXMOG-UOWDBTKRSA-N	0	0	312.274	-0.307	1	0		DBAFRN
CSc1nc(N)nc2c1ncn2[C@H]1C[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000017062083	182073824	/nfs/dbraw/zinc/07/38/24/182073824.db2.gz	RLDCBGMVZWEUGD-HSLWUYEYSA-N	0	0	311.367	-0.595	1	0		DBAFRN
[O-][N+]1=C2CCc3nonc3[C@@]2(O)[C@H]2CCC[C@@]21N1CCOCC1	ZINC000101623588	374891255	/nfs/dbraw/zinc/89/12/55/374891255.db2.gz	HMPOXIXECQTLTG-TUKIKUTGSA-N	0	0	320.349	-0.003	1	0		DBAFRN
Cc1cn([C@@H]2C[C@H](O)[C@@H](CSCCO)O2)c(=O)[nH]c1=O	ZINC000027713520	182488008	/nfs/dbraw/zinc/48/80/08/182488008.db2.gz	FNGQBMRJRHJJLC-AEJSXWLSSA-N	0	0	302.352	-0.781	1	0		DBAFRN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCO)C(=O)[O-]	ZINC000040835979	183140488	/nfs/dbraw/zinc/14/04/88/183140488.db2.gz	IKZNYAJPDZHLDD-DGCLKSJQSA-N	0	0	305.334	-0.011	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@@H](CO)C[C@@H]2O)cc1Br	ZINC000040724217	183124823	/nfs/dbraw/zinc/12/48/23/183124823.db2.gz	VUXYQPXAGVWPHV-NJUXHZRNSA-N	0	0	305.128	-0.397	1	0		DBAFRN
CO[C@@H]1O[C@H](CNC(=O)C2CC2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	ZINC000040917780	183148155	/nfs/dbraw/zinc/14/81/55/183148155.db2.gz	DWLZZTREPUIKAM-BZNQNGANSA-N	0	0	301.339	-0.235	1	0		DBAFRN
C[NH2+]CC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)[O-]	ZINC000043063259	183333262	/nfs/dbraw/zinc/33/32/62/183333262.db2.gz	YEPVKXVZWITHHP-NEPJUHHUSA-N	0	0	305.334	-0.310	1	0		DBAFRN
COC(=O)c1cc(C)c(C)cc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000105168304	194081016	/nfs/dbraw/zinc/08/10/16/194081016.db2.gz	AJUFVHRHPKTUCB-ZOBORPQBSA-N	0	0	311.334	-0.059	3	0		DBAFRN
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(NC2CC2)n1	ZINC000058486021	184120495	/nfs/dbraw/zinc/12/04/95/184120495.db2.gz	IKVGMUSSDVUPDQ-GRIPGOBMSA-N	0	0	324.316	-0.429	1	0		DBAFRN
CCS(=O)(=O)N[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1	ZINC000064503764	184298730	/nfs/dbraw/zinc/29/87/30/184298730.db2.gz	AHLWEJDBJZJGJF-UTUOFQBUSA-N	0	0	321.351	-0.298	1	0		DBAFRN
COCCn1c(=O)cnc2cnc(N3CCN(C)CC3)nc21	ZINC000004238713	134458915	/nfs/dbraw/zinc/45/89/15/134458915.db2.gz	HKAAPKPADYSGNF-UHFFFAOYSA-N	0	0	304.354	-0.415	1	0	aggregator	DBAFRN
O=C1O[C@@H]2[C@H](O)CO[C@@]2(O)[C@@]1(O)Cc1c[nH]c2ccccc12	ZINC000230066008	574420295	/nfs/dbraw/zinc/42/02/95/574420295.db2.gz	OMSJCIOTCFHSIT-QHSBEEBCSA-N	0	0	305.286	-0.553	1	0	endogenous,in-man	DBAFRN
C[C@H]1C(=O)C[C@@]2(O)[C@@]3(COC3=O)[C@@H](C)[C@@H]3C[C@]12[C@H](O)C(=O)O3	ZINC000095914101	560056123	/nfs/dbraw/zinc/05/61/23/560056123.db2.gz	PKSKJUUWVGTFQJ-MOZXYNOSSA-N	0	0	310.302	-0.818	1	0	biogenic,in-vitro	DBAFRN
CCCCC[C@@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012153261	571693463	/nfs/dbraw/zinc/69/34/63/571693463.db2.gz	PDTNYXYWXDHHEM-FDFVQJQPSA-N	0	0	308.371	-0.866	1	0	endogenous,in-man	DBAFRN
Cc1cccc(C)c1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015119465	571731339	/nfs/dbraw/zinc/73/13/39/571731339.db2.gz	QQHRYSLWMCEKRX-VEPFAGFCSA-N	0	0	312.318	-0.740	1	0	endogenous,in-man	DBAFRN
N[C@@H](Cc1ccc(O)cc1)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617810	571796636	/nfs/dbraw/zinc/79/66/36/571796636.db2.gz	NHXCEHCKISFORA-MNOVXSKESA-N	0	0	309.322	-0.903	1	0	endogenous,in-man	DBAFRN
C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069486144	574415677	/nfs/dbraw/zinc/41/56/77/574415677.db2.gz	YBRHKUNWEYBZGT-XTWCZFFVSA-N	0	0	305.334	-0.012	1	0	endogenous,in-man	DBAFRN
CC(=O)N[C@H]1[C@H](C(=O)N2CCC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+]	ZINC000013778796	581098716	/nfs/dbraw/zinc/09/87/16/581098716.db2.gz	SENVOKTYIMRFIU-OAIFWDMCSA-N	0	0	311.338	-0.803	1	0		DBAFRN
CNc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(CF)[C@H]1O	ZINC000096900656	185390597	/nfs/dbraw/zinc/39/05/97/185390597.db2.gz	MWBMZDORHKXXMQ-MWKLQFHZSA-N	0	0	312.301	-0.576	1	0		DBAFRN
NS(=O)(=O)c1ccc(CN2C(=O)c3nccnc3C2=O)cc1	ZINC000096910271	185390904	/nfs/dbraw/zinc/39/09/04/185390904.db2.gz	RDIYOFSCIVXRIX-UHFFFAOYSA-N	0	0	318.314	-0.080	1	0		DBAFRN
CCCCN1C[C@@H](N2CCN(CCO)CC2)CS1(=O)=O	ZINC000072139738	191048180	/nfs/dbraw/zinc/04/81/80/191048180.db2.gz	RGHDWDDSYHBTLJ-CYBMUJFWSA-N	0	0	305.444	-0.590	3	0		DBAFRN
CCCCN1C[C@H](N2CCN(CCO)CC2)CS1(=O)=O	ZINC000072139737	191048307	/nfs/dbraw/zinc/04/83/07/191048307.db2.gz	RGHDWDDSYHBTLJ-ZDUSSCGKSA-N	0	0	305.444	-0.590	3	0		DBAFRN
C[C@@H]1CC[C@]2(O)[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3	ZINC000034602137	290887680	/nfs/dbraw/zinc/88/76/80/290887680.db2.gz	BKIWFOHCRIPCJO-HIIDGFEESA-N	0	0	312.318	-0.882	1	0	biogenic,in-vitro	DBAFRN
CN(C)C(=S)SCCn1c(N)nc(N(C)C)nc1=O	ZINC000000497254	180807780	/nfs/dbraw/zinc/80/77/80/180807780.db2.gz	LAKPXDWEVVITIO-UHFFFAOYSA-N	0	0	302.429	-0.134	3	0		DBAFRN
COCCNC(=O)c1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C)[n+]2[O-]	ZINC000001582932	180875588	/nfs/dbraw/zinc/87/55/88/180875588.db2.gz	CKQOIYBQOBOAKZ-UHFFFAOYSA-N	0	0	319.317	-0.006	1	0		DBAFRN
CCN(C(=O)N1C[C@@H](C(=O)[O-])[C@@H]([NH3+])[C@@H]1CNC(C)=O)C(C)C	ZINC000003581794	181037360	/nfs/dbraw/zinc/03/73/60/181037360.db2.gz	VMIVSKYTLYPRNN-GRYCIOLGSA-N	0	0	314.386	-0.315	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@@H](CO)C[C@@H]2O)cc1Br	ZINC000003653556	181044329	/nfs/dbraw/zinc/04/43/29/181044329.db2.gz	VUXYQPXAGVWPHV-DTLFHODZSA-N	0	0	305.128	-0.397	1	0		DBAFRN
O=c1[nH]c(=O)n(C[C@@]2(CO)C[C@@H]2CO)cc1Br	ZINC000003653580	181044361	/nfs/dbraw/zinc/04/43/61/181044361.db2.gz	LTFXEGLYVXQJEK-LHLIQPBNSA-N	0	0	305.128	-0.710	1	0		DBAFRN
COC(=O)CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004960321	181179544	/nfs/dbraw/zinc/17/95/44/181179544.db2.gz	LLVLGRCIYDKIHA-UHFFFAOYSA-N	0	0	310.335	-0.399	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1Oc1ccccc1	ZINC000005378065	181236289	/nfs/dbraw/zinc/23/62/89/181236289.db2.gz	KVVHKGWRRCMZOE-WCFLWFBJSA-N	0	0	320.301	-0.030	1	0		DBAFRN
CCCCn1nnnc1NC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000020326606	182208069	/nfs/dbraw/zinc/20/80/69/182208069.db2.gz	XCKWRHVCSFPDIU-MRVPVSSYSA-N	0	0	302.360	-0.218	1	0		DBAFRN
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)O1	ZINC000025998532	182427580	/nfs/dbraw/zinc/42/75/80/182427580.db2.gz	DFBLIGUYGYVRAR-LENIQADQSA-N	0	0	315.717	-0.937	1	0		DBAFRN
Nc1nc(I)nc2c1ncn2OCCO	ZINC000027646118	182485079	/nfs/dbraw/zinc/48/50/79/182485079.db2.gz	UYZWOXNUCNPZNC-UHFFFAOYSA-N	0	0	321.078	-0.566	1	0		DBAFRN
COC(=O)[C@@H](NS(=O)(=O)N[C@H](C(=O)OC)C(C)C)C(C)C	ZINC000038842335	183011525	/nfs/dbraw/zinc/01/15/25/183011525.db2.gz	SFKPFAMBJXUDLI-UWVGGRQHSA-N	0	0	324.399	-0.194	1	0		DBAFRN
OC[C@H]1O[C@@H](n2ccc3c2ncnc3-c2c[nH]cn2)[C@H](O)[C@@H]1O	ZINC000045286580	183495020	/nfs/dbraw/zinc/49/50/20/183495020.db2.gz	RTUYJPBMPOMIRD-XIDUGBJDSA-N	0	0	317.305	-0.567	1	0		DBAFRN
CC(C)=CCn1cnc2c(ncn2[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1=N	ZINC000049918283	183762473	/nfs/dbraw/zinc/76/24/73/183762473.db2.gz	MQFCFZLVELNHDU-SDBHATRESA-O	0	0	320.373	-0.094	1	0		DBAFRN
O=C(/C=C/c1ccccc1)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000085490760	560075316	/nfs/dbraw/zinc/07/53/16/560075316.db2.gz	POOVYWIYTSHEES-QHAFYCPUSA-N	0	0	310.302	-0.957	1	0	biogenic,in-vitro	DBAFRN
CCCCCC(=O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014495020	571710443	/nfs/dbraw/zinc/71/04/43/571710443.db2.gz	LXYZKMJJLXYZTE-ZSLBOAEBSA-N	0	0	306.355	-0.658	1	0	endogenous,in-man	DBAFRN
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069486111	571774115	/nfs/dbraw/zinc/77/41/15/571774115.db2.gz	KAFKKRJQHOECGW-OXHMUOHRSA-N	0	0	305.334	-0.012	1	0	endogenous,in-man	DBAFRN
C[C@H](O)[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069486147	574415691	/nfs/dbraw/zinc/41/56/91/574415691.db2.gz	YBRHKUNWEYBZGT-KDDOJWQBSA-N	0	0	305.334	-0.012	1	0	endogenous,in-man	DBAFRN
CC1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1	ZINC000028352993	581091458	/nfs/dbraw/zinc/09/14/58/581091458.db2.gz	YPZSGGRHSBFMRE-UHFFFAOYSA-N	0	0	319.412	-0.144	1	0		DBAFRN
C[C@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)OC1CCCCC1	ZINC000096902546	185390441	/nfs/dbraw/zinc/39/04/41/185390441.db2.gz	BFDJHUSQAAZUHU-PTOFAABTSA-N	0	0	316.354	-0.470	1	0		DBAFRN
CCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	ZINC000072135646	191045766	/nfs/dbraw/zinc/04/57/66/191045766.db2.gz	KKJGZZQBLGKEDJ-DTHBNOIPSA-N	0	0	302.302	-0.532	1	0		DBAFRN
COc1ccc(C(=O)CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000085508899	290887117	/nfs/dbraw/zinc/88/71/17/290887117.db2.gz	BZQNNZLRPDYICZ-KQKFKXPDSA-N	0	0	312.318	-0.278	1	0	biogenic,in-vitro	DBAFRN
O=C1O[C@@H]2[C@H]3CO[C@H](O)[C@](O)(O3)[C@@H]2/C1=C\c1ccc(O)cc1	ZINC000006511983	290888454	/nfs/dbraw/zinc/88/84/54/290888454.db2.gz	PWQBEBGUDFGPIQ-CUAVJKANSA-N	0	0	306.270	-0.247	1	0	biogenic,in-vitro	DBAFRN
Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[C@@H](C)O	ZINC000095912556	290888143	/nfs/dbraw/zinc/88/81/43/290888143.db2.gz	DZPBFYBMFYHZSM-FBAQFCGOSA-N	0	0	314.334	-0.773	1	0	biogenic,in-vitro	DBAFRN
Cc1cn([C@H]2C[C@H](n3cncn3)[C@@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	ZINC000003589407	181037793	/nfs/dbraw/zinc/03/77/93/181037793.db2.gz	UUKCXTBOFZZPRV-LMLFDSFASA-N	0	0	307.310	-0.654	1	0		DBAFRN
Nc1nc2c(nc(N3CCCCC3)n2COCCO)c(=O)[nH]1	ZINC000003647059	181043509	/nfs/dbraw/zinc/04/35/09/181043509.db2.gz	SWTVTJOCSVHVDU-UHFFFAOYSA-N	0	0	308.342	-0.342	1	0		DBAFRN
C/C=C1/C(=O)O[C@]23C=C[C@@H]4[C@H]2[C@H](O[C@H]13)O[C@@H](O)[C@@H]4C(=O)OC	ZINC000005132718	181207744	/nfs/dbraw/zinc/20/77/44/181207744.db2.gz	UEOKCUGZTJHPBW-FNIPEDCFSA-N	0	0	308.286	-0.107	1	0		DBAFRN
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1F	ZINC000005760034	181281412	/nfs/dbraw/zinc/28/14/12/181281412.db2.gz	WDDPHFBMKLOVOX-XKGQNRADSA-N	0	0	303.681	-0.349	1	0		DBAFRN
CC(=O)S[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000006521318	181348497	/nfs/dbraw/zinc/34/84/97/181348497.db2.gz	GQTPSSXMGAEGLR-KXUCPTDWSA-N	0	0	300.336	-0.227	1	0		DBAFRN
Cc1c(=O)[nH]c(=O)n(COCCO)c1[C@@H](O)c1ccccc1	ZINC000006520581	181348532	/nfs/dbraw/zinc/34/85/32/181348532.db2.gz	OXQRGDXDFCTKTM-ZDUSSCGKSA-N	0	0	306.318	-0.107	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](CO)C[C@@H]2O)cc1Br	ZINC000017124475	182076410	/nfs/dbraw/zinc/07/64/10/182076410.db2.gz	VUXYQPXAGVWPHV-GEVIPFJHSA-N	0	0	305.128	-0.397	1	0		DBAFRN
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O)c1cccc(O)c1	ZINC000013153379	374350929	/nfs/dbraw/zinc/35/09/29/374350929.db2.gz	UBBPRYCMHMVSJU-USZNOCQGSA-N	0	0	300.270	-0.025	1	0		DBAFRN
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C[NH3+])C(=O)[O-]	ZINC000039818576	183022234	/nfs/dbraw/zinc/02/22/34/183022234.db2.gz	YSDLIYZLOTZZNP-UWVGGRQHSA-N	0	0	319.427	-0.202	1	0		DBAFRN
CN(C)C(=O)CS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]	ZINC000040422866	183065317	/nfs/dbraw/zinc/06/53/17/183065317.db2.gz	JNKLQZPFTGPCRX-UHFFFAOYSA-N	0	0	311.319	-0.163	1	0		DBAFRN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SC1CCCCC1	ZINC000049068070	183709926	/nfs/dbraw/zinc/70/99/26/183709926.db2.gz	MIYMEIQEBJEQPX-DHGKCCLASA-N	0	0	319.423	-0.004	1	0		DBAFRN
O=C1N=C[C@H](O)c2ccccc2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049802327	183759352	/nfs/dbraw/zinc/75/93/52/183759352.db2.gz	KBKWCZJPCJVENB-ZOLYEBIHSA-N	0	0	308.290	-0.830	1	0		DBAFRN
[NH3+][C@H](Cc1ccccc1)C(=O)NCC[C@@H](O)[P@@](=O)([O-])O	ZINC000066073896	184387106	/nfs/dbraw/zinc/38/71/06/184387106.db2.gz	QNGGSZDWQQDICZ-MNOVXSKESA-N	0	0	302.267	-0.441	1	0		DBAFRN
[NH3+][C@@H](Cc1ccccc1)C(=O)NCC[C@@H](O)[P@@](=O)([O-])O	ZINC000066073895	184387198	/nfs/dbraw/zinc/38/71/98/184387198.db2.gz	QNGGSZDWQQDICZ-QWRGUYRKSA-N	0	0	302.267	-0.441	1	0		DBAFRN
OC[C@H]1O[C@H](SCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000066124147	184391068	/nfs/dbraw/zinc/39/10/68/184391068.db2.gz	ZNAMMSOYKPMPGC-PEBLQZBPSA-N	0	0	300.376	-0.238	1	0		DBAFRN
Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[C@H](C)O	ZINC000034598081	560086904	/nfs/dbraw/zinc/08/69/04/560086904.db2.gz	DZPBFYBMFYHZSM-HFPINDHESA-N	0	0	314.334	-0.773	1	0	biogenic,in-vitro	DBAFRN
O=C(/C=C/c1ccccc1)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000034064953	560087675	/nfs/dbraw/zinc/08/76/75/560087675.db2.gz	CFFMLEQRNNOHLH-HOLMNUNMSA-N	0	0	310.302	-0.957	1	0	biogenic,in-vitro	DBAFRN
Cc1cccc(C)c1C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015119464	571731180	/nfs/dbraw/zinc/73/11/80/571731180.db2.gz	QQHRYSLWMCEKRX-UHNMOKONSA-N	0	0	312.318	-0.740	1	0	endogenous,in-man	DBAFRN
Cc1cccc(C)c1C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015119463	571731210	/nfs/dbraw/zinc/73/12/10/571731210.db2.gz	QQHRYSLWMCEKRX-ZELNMIROSA-N	0	0	312.318	-0.740	1	0	endogenous,in-man	DBAFRN
C[C@H](O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027009	571765582	/nfs/dbraw/zinc/76/55/82/571765582.db2.gz	YBRHKUNWEYBZGT-LJUAHTATSA-N	0	0	305.334	-0.012	1	0	endogenous,in-vitro	DBAFRN
Nc1nc(Cl)nc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c21	ZINC000169319406	197740399	/nfs/dbraw/zinc/74/03/99/197740399.db2.gz	PLOQIWCFMRBZPQ-DXTOWSMRSA-N	0	0	303.681	-0.349	1	0		DBAFRN
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1ccccn1	ZINC000169351278	197745475	/nfs/dbraw/zinc/74/54/75/197745475.db2.gz	WGSGRAMIZSARRY-ZDUSSCGKSA-N	0	0	309.366	-0.417	1	0		DBAFRN
COc1cc(O)c(NC(=O)[C@@H](O)C[C@H]([NH3+])C(=O)[O-])cc1OC	ZINC000034645271	290887123	/nfs/dbraw/zinc/88/71/23/290887123.db2.gz	VNFIARTUELZYAE-RCOVLWMOSA-N	0	0	314.294	-0.489	1	0	biogenic,in-vitro	DBAFRN
ON[C@H]1C[C@@H](n2cnc3c2ncnc3NC2CC2)[C@H](O)[C@@H]1O	ZINC000006003170	181305173	/nfs/dbraw/zinc/30/51/73/181305173.db2.gz	XVOVIHKBBASIJB-URPMGSGRSA-N	0	0	306.326	-0.585	1	0		DBAFRN
O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1ccccc1	ZINC000006096693	181312748	/nfs/dbraw/zinc/31/27/48/181312748.db2.gz	VQIIGZBDLZQJKL-UHFFFAOYSA-N	0	0	306.318	-0.545	1	0		DBAFRN
CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)O[C@@H]1O	ZINC000006200569	181319298	/nfs/dbraw/zinc/31/92/98/181319298.db2.gz	PWMJKSRDVJZIRU-MYRBVSHRSA-N	0	0	314.323	-0.909	1	0		DBAFRN
Cc1cn([C@H]2C[C@H](SCCO)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000006521319	181348505	/nfs/dbraw/zinc/34/85/05/181348505.db2.gz	NZEUEGWIRIHOQF-KXUCPTDWSA-N	0	0	302.352	-0.781	1	0		DBAFRN
O=c1cc(I)n(COCCO)c(=O)[nH]1	ZINC000006523943	181349459	/nfs/dbraw/zinc/34/94/59/181349459.db2.gz	QTJFTAKEXZDOEP-UHFFFAOYSA-N	0	0	312.063	-0.892	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)O2)cc1C=CBr	ZINC000006524008	181349622	/nfs/dbraw/zinc/34/96/22/181349622.db2.gz	YNWUIBSEOAWSHW-FLPBZWPXSA-N	0	0	319.111	-0.234	1	0		DBAFRN
O=C(OCC(F)(F)F)[C@H](O)[C@@H](O)C(=O)OCC(F)(F)F	ZINC000008689887	181572955	/nfs/dbraw/zinc/57/29/55/181572955.db2.gz	KDFRWCCXTMMBTK-QWWZWVQMSA-N	0	0	314.134	-0.081	1	0		DBAFRN
CCO[C@@H](C)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000017218952	182080152	/nfs/dbraw/zinc/08/01/52/182080152.db2.gz	YIACVQYMUNRFIY-KKOKHZNYSA-N	0	0	314.338	-0.107	1	0		DBAFRN
CO[C@H](C)c1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	ZINC000027874519	182495020	/nfs/dbraw/zinc/49/50/20/182495020.db2.gz	XGAGIGUIMXOZKY-QQRDMOCMSA-N	0	0	302.352	-0.399	1	0		DBAFRN
CC(=O)Nc1ccn([C@@H]2CSC(CO)(CO)O2)c(=O)n1	ZINC000028772102	182539417	/nfs/dbraw/zinc/53/94/17/182539417.db2.gz	JYSQMLHQGLFYSG-VIFPVBQESA-N	0	0	301.324	-0.855	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1CCCF	ZINC000040431049	183066192	/nfs/dbraw/zinc/06/61/92/183066192.db2.gz	QDOCKHAZDXBACW-PKIKSRDPSA-N	0	0	306.265	-0.973	1	0		DBAFRN
O=C1N=C[C@@H](O)c2ccccc2N1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049802324	183759751	/nfs/dbraw/zinc/75/97/51/183759751.db2.gz	KBKWCZJPCJVENB-VEGXAWMVSA-N	0	0	308.290	-0.830	1	0		DBAFRN
COc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000039174908	560081770	/nfs/dbraw/zinc/08/17/70/560081770.db2.gz	GRBSGJQPRONUPW-RKQHYHRCSA-N	0	0	300.307	-0.988	1	0	biogenic,in-vitro	DBAFRN
O=C(/C=C\c1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000013515203	560218188	/nfs/dbraw/zinc/21/81/88/560218188.db2.gz	CJGRGYBLAHPYOM-LNVOCJLCSA-N	0	0	310.302	-0.957	1	0	biogenic,in-vitro	DBAFRN
O=C1O[C@@H]2[C@H](O)CO[C@]2(O)[C@@]1(O)Cc1c[nH]c2ccccc12	ZINC000165067804	571851902	/nfs/dbraw/zinc/85/19/02/571851902.db2.gz	OMSJCIOTCFHSIT-GBOPCIDUSA-N	0	0	305.286	-0.553	1	0	endogenous,in-man	DBAFRN
[NH3+][C@@H](CCSCC[S@](=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000095554672	185379786	/nfs/dbraw/zinc/37/97/86/185379786.db2.gz	AWMRZHRUHCEVKC-AQRPAEKGSA-N	0	0	312.413	-0.928	1	0		DBAFRN
CN(CCn1nnc2c(C(N)=O)ncn2c1=O)c1ccccc1	ZINC000096910810	185391086	/nfs/dbraw/zinc/39/10/86/185391086.db2.gz	PKBUUASTNNCKHN-UHFFFAOYSA-N	0	0	313.321	-0.479	1	0		DBAFRN
CSCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000096917874	185391519	/nfs/dbraw/zinc/39/15/19/185391519.db2.gz	FSFNPBBVPNCHBM-NSHDSACASA-N	0	0	306.428	-0.259	1	0		DBAFRN
COc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1OC	ZINC000082154414	192362579	/nfs/dbraw/zinc/36/25/79/192362579.db2.gz	IKYWTSLWXBHETK-AAVRWANBSA-N	0	0	310.306	-0.335	1	0		DBAFRN
O=C([O-])[C@@H]1C=CCN1C(=O)[C@@H]1C=CCN1C(=O)[C@H]1C=CC[NH2+]1	ZINC000017253417	190643036	/nfs/dbraw/zinc/64/30/36/190643036.db2.gz	WXLLNXVAJINDCK-WOPDTQHZSA-N	0	0	303.318	-0.867	1	0		DBAFRN
CC(=O)c1c(C)onc1-c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1	ZINC000072105039	191036605	/nfs/dbraw/zinc/03/66/05/191036605.db2.gz	BMRGLFXYCBVLLB-GGZOMVNGSA-N	0	0	311.294	-0.677	1	0		DBAFRN
CCOC(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1	ZINC000003927787	181058048	/nfs/dbraw/zinc/05/80/48/181058048.db2.gz	VBKUNDBTMBRMAA-UHFFFAOYSA-N	0	0	308.341	-0.533	1	0		DBAFRN
CC(=O)n1cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(=O)[nH]c1=O	ZINC000004126891	181076631	/nfs/dbraw/zinc/07/66/31/181076631.db2.gz	XLYVPLHMGWNYRJ-CBZSFBHOSA-N	0	0	315.285	-0.080	2	0		DBAFRN
CCCC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000005781634	181283710	/nfs/dbraw/zinc/28/37/10/181283710.db2.gz	HJDPVVLZVFWYGR-LPEHRKFASA-N	0	0	316.285	-0.333	1	0		DBAFRN
CCOC(=O)[C@@]12O[C@@H](CCC1=O)C(C(=O)OC)=C2C(=O)OC	ZINC000005834746	181287643	/nfs/dbraw/zinc/28/76/43/181287643.db2.gz	AFWVZHOQIQXMOG-JKYUHCHBSA-N	0	0	312.274	-0.307	1	0		DBAFRN
Cc1c(=O)[nH]c(=O)n(COCCO)c1[C@H](O)c1ccccc1	ZINC000006520579	181348778	/nfs/dbraw/zinc/34/87/78/181348778.db2.gz	OXQRGDXDFCTKTM-CYBMUJFWSA-N	0	0	306.318	-0.107	1	0		DBAFRN
CO[C@H]1N([C@H]2C[C@@H](F)[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	ZINC000017214501	182080127	/nfs/dbraw/zinc/08/01/27/182080127.db2.gz	SHSXDBAUEKBHQZ-AMFMTJJISA-N	0	0	310.709	-0.046	1	0		DBAFRN
CC(=O)S[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000026169787	182432320	/nfs/dbraw/zinc/43/23/20/182432320.db2.gz	GQTPSSXMGAEGLR-OPRDCNLKSA-N	0	0	300.336	-0.227	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2CS[C@@H](CO)O2)cc1Br	ZINC000026577979	182447721	/nfs/dbraw/zinc/44/77/21/182447721.db2.gz	GMHAMEKOPZZEBD-WDSKDSINSA-N	0	0	309.141	-0.121	1	0		DBAFRN
CC(=O)Oc1ccccc1C(=O)OCc1no[n+]([O-])c1C(N)=O	ZINC000027861168	182493422	/nfs/dbraw/zinc/49/34/22/182493422.db2.gz	DQLVDVURIZPFMV-UHFFFAOYSA-N	0	0	321.245	-0.311	1	0		DBAFRN
CCC(CC)C(=O)N1C[C@@H](C(=O)[O-])[C@H]([NH3+])[C@H](O)[C@H]1NC(C)=O	ZINC000028568381	182529393	/nfs/dbraw/zinc/52/93/93/182529393.db2.gz	KQICQKNKRPAHQL-RHYQMDGZSA-N	0	0	315.370	-0.884	1	0		DBAFRN
COC(OC)[C@H](O)[C@@H]1OC=C[C@@H]1n1cnc2c1ncnc2N	ZINC000031897591	182628437	/nfs/dbraw/zinc/62/84/37/182628437.db2.gz	ZCFFUWUNYKSYAL-FXBDTBDDSA-N	0	0	307.310	-0.158	1	0		DBAFRN
[NH3+][C@H](Cc1ccccc1)C(=O)NCC[C@H](O)[P@@](=O)([O-])O	ZINC000066073898	184387020	/nfs/dbraw/zinc/38/70/20/184387020.db2.gz	QNGGSZDWQQDICZ-GHMZBOCLSA-N	0	0	302.267	-0.441	1	0		DBAFRN
CCCCC[C@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012153260	571693323	/nfs/dbraw/zinc/69/33/23/571693323.db2.gz	PDTNYXYWXDHHEM-DHRKEOQWSA-N	0	0	308.371	-0.866	1	0	endogenous,in-man	DBAFRN
O=C1O[C@@H]2[C@@H](O)CO[C@@]2(O)[C@]1(O)Cc1c[nH]c2ccccc12	ZINC000014856856	571726029	/nfs/dbraw/zinc/72/60/29/571726029.db2.gz	OMSJCIOTCFHSIT-MYZSUADSSA-N	0	0	305.286	-0.553	1	0	endogenous,in-man	DBAFRN
O=C(/C=C/c1ccccc1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014926920	571727631	/nfs/dbraw/zinc/72/76/31/571727631.db2.gz	CJGRGYBLAHPYOM-FIZSHCHWSA-N	0	0	310.302	-0.957	1	0	endogenous,in-man	DBAFRN
NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050026949	571765466	/nfs/dbraw/zinc/76/54/66/571765466.db2.gz	KGNSGRRALVIRGR-WDEREUQCSA-N	0	0	309.322	-0.903	1	0	endogenous,in-man	DBAFRN
NC(=O)CCC(NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069488290	574416317	/nfs/dbraw/zinc/41/63/17/574416317.db2.gz	TXGPECFQNNOPPB-JTQLQIEISA-N	0	0	309.322	-0.071	1	0	endogenous,in-vitro	DBAFRN
NC(=O)CCC(NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069488287	574416333	/nfs/dbraw/zinc/41/63/33/574416333.db2.gz	TXGPECFQNNOPPB-SNVBAGLBSA-N	0	0	309.322	-0.071	1	0	endogenous,in-vitro	DBAFRN
CC(C)NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1C1CC1	ZINC000095603356	185382392	/nfs/dbraw/zinc/38/23/92/185382392.db2.gz	PYEPXZSTWORQPU-CYBMUJFWSA-N	0	0	317.411	-0.464	3	0		DBAFRN
CC(C)(CCS(=O)(=O)[C@@H](CO)[C@@H](O)CO)N(Cl)Cl	ZINC000096933030	185392596	/nfs/dbraw/zinc/39/25/96/185392596.db2.gz	HZNGASGJKDPCFK-YUMQZZPRSA-N	0	0	324.226	-0.106	1	0		DBAFRN
O=C(OCC(F)(F)F)[C@@H](O)[C@H](O)C(=O)OCC(F)(F)F	ZINC000072122093	191041035	/nfs/dbraw/zinc/04/10/35/191041035.db2.gz	KDFRWCCXTMMBTK-IMJSIDKUSA-N	0	0	314.134	-0.081	1	0		DBAFRN
CC[C@@H](C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	ZINC000072135647	191046475	/nfs/dbraw/zinc/04/64/75/191046475.db2.gz	IRLSBXMQJPGLMY-VOLLVAIWSA-N	0	0	302.302	-0.361	1	0		DBAFRN
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O	ZINC000072136333	191046817	/nfs/dbraw/zinc/04/68/17/191046817.db2.gz	RLIBNXISHRXSCA-VGMNWLOBSA-N	0	0	306.409	-0.195	1	0		DBAFRN
C[C@@H]1CC[C@@]2(O)[C@@]13C[C@@]1(O)O[C@H](OC[C@]2(C)[C@@]1(C)O)[C@@H]3O	ZINC000013837198	290887678	/nfs/dbraw/zinc/88/76/78/290887678.db2.gz	NMVDVMIPBSSDSI-FSKNNRGBSA-N	0	0	300.351	-0.269	1	0	biogenic,in-vitro	DBAFRN
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)O2)cc1C=CBr	ZINC000003842896	181047645	/nfs/dbraw/zinc/04/76/45/181047645.db2.gz	YNWUIBSEOAWSHW-HIQWKFPQSA-N	0	0	319.111	-0.234	1	0		DBAFRN
CCO[C@@H]1O[C@@H]2[C@@H](O1)[C@H](CO)O[C@@H]2n1cnc2c1ncnc2N	ZINC000004188277	181082972	/nfs/dbraw/zinc/08/29/72/181082972.db2.gz	GSAINKDJWMWPIU-DOTFAOHKSA-N	0	0	323.309	-0.598	2	0		DBAFRN
CCOC(=O)C1=C(C)N(NC(N)=O)[C@@](C)(O)[C@@]12CCOC2=O	ZINC000005723319	181276820	/nfs/dbraw/zinc/27/68/20/181276820.db2.gz	NZFSQGCYEUAVCR-STQMWFEESA-N	0	0	313.310	-0.636	1	0		DBAFRN
CCCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000005781664	181283680	/nfs/dbraw/zinc/28/36/80/181283680.db2.gz	GRNXEUAKNOKWFO-IVZWLZJFSA-N	0	0	316.285	-0.333	1	0		DBAFRN
CCOC(=O)[C@H]1OC(=O)C[C@@H]1[C@]1(C(=O)OCC)C=CC(=O)O1	ZINC000005831575	181287932	/nfs/dbraw/zinc/28/79/32/181287932.db2.gz	DPGDZEKEPCYVFJ-PSEJXSGSSA-N	0	0	312.274	-0.104	1	0		DBAFRN
C[C@@H]1C(=O)C[C@@]2(O)[C@]3(COC3=O)[C@H](C)[C@H]3C[C@@]12[C@@H](O)C(=O)O3	ZINC000005848986	181289119	/nfs/dbraw/zinc/28/91/19/181289119.db2.gz	PKSKJUUWVGTFQJ-KTBXPGAHSA-N	0	0	310.302	-0.818	1	0		DBAFRN
C[C@@]12C=C[C@@](C)([C@@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@@H]31)[C@H]1C(=O)NC(=O)[C@@H]12	ZINC000195261423	201368502	/nfs/dbraw/zinc/36/85/02/201368502.db2.gz	JUKGLXWMLJXYLC-WHCAQRHXSA-N	0	0	300.314	-0.394	1	0		DBAFRN
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)cc1Br	ZINC000006524268	181349817	/nfs/dbraw/zinc/34/98/17/181349817.db2.gz	DPTQLSGNVUCAMZ-GCJQMDKQSA-N	0	0	324.106	-0.823	1	0		DBAFRN
CCN1C[C@@H](C(=O)N2CCc3cc(C(N)=O)n(C)c3C2)CC1=O	ZINC000095358261	193429108	/nfs/dbraw/zinc/42/91/08/193429108.db2.gz	KMGIVMKSMGNZLB-NSHDSACASA-N	0	0	318.377	-0.123	1	0		DBAFRN
CC1=C[C@]2(C)[C@@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@]3(C)[C@H]1[C@H]1C(=O)NC(=O)[C@H]12	ZINC000017141659	182077241	/nfs/dbraw/zinc/07/72/41/182077241.db2.gz	SWBHCCZIVQZNKF-YVKZAIPHSA-N	0	0	314.341	-0.004	1	0		DBAFRN
O=C(C[C@H]1NC(=O)CC[C@@H]1O)Cn1cnc2ccccc2c1=O	ZINC000027441702	182472642	/nfs/dbraw/zinc/47/26/42/182472642.db2.gz	CZDYTWRXDPJDAO-KGLIPLIRSA-N	0	0	315.329	-0.005	1	0		DBAFRN
Cc1cc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)on1	ZINC000033814853	182722370	/nfs/dbraw/zinc/72/23/70/182722370.db2.gz	GBLOVFDLOVVYPI-JMJZKYOTSA-N	0	0	309.278	-0.859	1	0		DBAFRN
COC(=O)[C@@H]1CO[C@@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1	ZINC000040394896	183061097	/nfs/dbraw/zinc/06/10/97/183061097.db2.gz	MWYGUUCBPMDIGE-HYOBZAMOSA-N	0	0	310.302	-0.471	1	0		DBAFRN
C[C@]1(O)[C@@H](O)[C@H](n2cnc3c2ncnc3NC2CC2)O[C@@H]1CO	ZINC000040421005	183064145	/nfs/dbraw/zinc/06/41/45/183064145.db2.gz	XCGLAYPBHOBOFZ-ZLBRTTDGSA-N	0	0	321.337	-0.598	1	0		DBAFRN
CS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1S(C)(=O)=O	ZINC000040631851	183111339	/nfs/dbraw/zinc/11/13/39/183111339.db2.gz	LQQZEJWNPRELMP-UHFFFAOYSA-N	0	0	316.360	-0.184	1	0		DBAFRN
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(N)=O)c(C)c1	ZINC000040897513	183147214	/nfs/dbraw/zinc/14/72/14/183147214.db2.gz	XQZUMUXMGYICBA-SNVBAGLBSA-N	0	0	313.379	-0.299	1	0		DBAFRN
CCO[C@H]1O[C@H]2[C@@H](O1)[C@@H](n1cnc3c1ncnc3N)O[C@H]2CO	ZINC000004188265	279941254	/nfs/dbraw/zinc/94/12/54/279941254.db2.gz	GSAINKDJWMWPIU-AWHPZUCSSA-N	0	0	323.309	-0.598	2	0		DBAFRN
CC(C)=CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095910768	560058364	/nfs/dbraw/zinc/05/83/64/560058364.db2.gz	BHPXBBXWEPCSOK-OIZISVETSA-N	0	0	316.350	-0.368	1	0	biogenic,in-vitro	DBAFRN
N[C@@H](Cc1ccc(O)cc1)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000013514846	571702830	/nfs/dbraw/zinc/70/28/30/571702830.db2.gz	NHXCEHCKISFORA-QWRGUYRKSA-N	0	0	309.322	-0.903	1	0	endogenous,in-man	DBAFRN
O=C(/C=C/c1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014926922	571727616	/nfs/dbraw/zinc/72/76/16/571727616.db2.gz	CJGRGYBLAHPYOM-UJVLZSEWSA-N	0	0	310.302	-0.957	1	0	endogenous,in-man	DBAFRN
C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439742	571762075	/nfs/dbraw/zinc/76/20/75/571762075.db2.gz	KAFKKRJQHOECGW-HJIKLVIJSA-N	0	0	305.334	-0.012	1	0	endogenous,in-man	DBAFRN
C[C@@H](O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069486149	571774249	/nfs/dbraw/zinc/77/42/49/571774249.db2.gz	YBRHKUNWEYBZGT-YDEJPDAXSA-N	0	0	305.334	-0.012	1	0	endogenous,in-vitro	DBAFRN
C[C@@H](O)[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027351	574414995	/nfs/dbraw/zinc/41/49/95/574414995.db2.gz	YBRHKUNWEYBZGT-DYLAAIIWSA-N	0	0	305.334	-0.012	1	0	endogenous,in-man	DBAFRN
C[C@@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)OC1CCCCC1	ZINC000096902547	185390375	/nfs/dbraw/zinc/39/03/75/185390375.db2.gz	BFDJHUSQAAZUHU-UBHAPETDSA-N	0	0	316.354	-0.470	1	0		DBAFRN
O=C(OCC(F)(F)F)[C@H](O)[C@H](O)C(=O)OCC(F)(F)F	ZINC000072122092	191040947	/nfs/dbraw/zinc/04/09/47/191040947.db2.gz	KDFRWCCXTMMBTK-ZXZARUISSA-N	0	0	314.134	-0.081	1	0		DBAFRN
COc1cccc2cc(C(=O)NC(CO)(CO)CO)c(=N)oc21	ZINC000084706726	192459058	/nfs/dbraw/zinc/45/90/58/192459058.db2.gz	VMAGSDWOYXCKHS-UHFFFAOYSA-N	0	0	322.317	-0.634	1	0		DBAFRN
Cc1cn([C@H]2C[C@H](n3cncn3)[C@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	ZINC000005840478	181288625	/nfs/dbraw/zinc/28/86/25/181288625.db2.gz	UUKCXTBOFZZPRV-YTWAJWBKSA-N	0	0	307.310	-0.654	1	0		DBAFRN
CC(C)O[C@@H]1O[C@@H](CO)[C@@H](O)C[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000005963099	181301661	/nfs/dbraw/zinc/30/16/61/181301661.db2.gz	IZNQGBYRARYNJL-QFOLPQNPSA-N	0	0	318.301	-0.890	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C=CC(F)(F)F	ZINC000006090941	181312116	/nfs/dbraw/zinc/31/21/16/181312116.db2.gz	RNAYUXCOGSHVCL-PIXDULNESA-N	0	0	322.239	-0.247	1	0		DBAFRN
CNC(=S)N(C)C(=S)Nn1c(=O)c(C)nn(C)c1=S	ZINC000006483158	181344116	/nfs/dbraw/zinc/34/41/16/181344116.db2.gz	VPWIAHKZEGPNQH-UHFFFAOYSA-N	0	0	318.453	-0.116	1	0		DBAFRN
C=CSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013489708	181855302	/nfs/dbraw/zinc/85/53/02/181855302.db2.gz	RFZKENQHTFFJDA-WOUKDFQISA-N	0	0	309.351	-0.096	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccccc1	ZINC000013604679	181867497	/nfs/dbraw/zinc/86/74/97/181867497.db2.gz	GLRAEFXZTFJYRZ-YNEHKIRRSA-N	0	0	304.302	-0.156	1	0		DBAFRN
CCO[C@H](C)O[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000017218962	182079902	/nfs/dbraw/zinc/07/99/02/182079902.db2.gz	YIACVQYMUNRFIY-YFKTTZPYSA-N	0	0	314.338	-0.107	1	0		DBAFRN
Cc1nonc1C(=O)N1CCN(c2cnn(C)c(=O)c2)CC1	ZINC000019337105	182117205	/nfs/dbraw/zinc/11/72/05/182117205.db2.gz	MBBOEAZZRQGYBX-UHFFFAOYSA-N	0	0	304.310	-0.566	1	0		DBAFRN
[O-][N+]1=C2CCc3nonc3[C@@]2(O)[C@H]2CCC[C@]21N1CCOCC1	ZINC000019332352	182116153	/nfs/dbraw/zinc/11/61/53/182116153.db2.gz	HMPOXIXECQTLTG-NILFDRSVSA-N	0	0	320.349	-0.003	1	0		DBAFRN
CCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn21	ZINC000020467223	182220667	/nfs/dbraw/zinc/22/06/67/182220667.db2.gz	RSJVXVHTBDFOLM-UHFFFAOYSA-N	0	0	303.366	-0.168	3	0		DBAFRN
Cc1nn(-c2ccc(C3N=NC(=S)N3N)cc2)c(=O)n1N	ZINC000098083100	193783333	/nfs/dbraw/zinc/78/33/33/193783333.db2.gz	NRKNHBVSLOSHOR-UHFFFAOYSA-N	0	0	304.339	-0.683	1	0		DBAFRN
CC1(C)[C@@H]2C[C@H]1C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC2	ZINC000034424231	182732129	/nfs/dbraw/zinc/73/21/29/182732129.db2.gz	ATKXBUNPUFHUHF-CLYJXRMCSA-N	0	0	314.378	-0.205	1	0		DBAFRN
CSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F	ZINC000038482292	182999149	/nfs/dbraw/zinc/99/91/49/182999149.db2.gz	SLPSXWQJKHAIQV-QYYRPYCUSA-N	0	0	315.330	-0.281	1	0		DBAFRN
COC(=O)[C@@H]1CO[C@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1	ZINC000040392500	183060304	/nfs/dbraw/zinc/06/03/04/183060304.db2.gz	MWYGUUCBPMDIGE-YISAIYGJSA-N	0	0	310.302	-0.471	1	0		DBAFRN
CCCCC[C@@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012153259	571693390	/nfs/dbraw/zinc/69/33/90/571693390.db2.gz	PDTNYXYWXDHHEM-CLHCLYRXSA-N	0	0	308.371	-0.866	1	0	endogenous,in-man	DBAFRN
CC(C)=CC/C=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015119941	571731873	/nfs/dbraw/zinc/73/18/73/571731873.db2.gz	BHPXBBXWEPCSOK-RRIDHZAASA-N	0	0	316.350	-0.368	1	0	endogenous,in-man	DBAFRN
CC(C)(CCS(=O)(=O)C[C@@H](O)[C@H](O)CO)N(Cl)Cl	ZINC000096933025	185392533	/nfs/dbraw/zinc/39/25/33/185392533.db2.gz	IQNFVWDGRIVKOO-HTQZYQBOSA-N	0	0	324.226	-0.106	1	0		DBAFRN
CC(C)Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000082156598	192362711	/nfs/dbraw/zinc/36/27/11/192362711.db2.gz	SLESENNTTYPGMK-XIDUGBJDSA-N	0	0	308.338	-0.364	1	0		DBAFRN
C[C@]1(O)CC[C@@]2(O)[C@]13CC(=O)O[C@H](C3)[C@](C)(O)[C@@]2(C)CO	ZINC000036376228	290887679	/nfs/dbraw/zinc/88/76/79/290887679.db2.gz	ZQCQOMXNYPJMLO-VSCRVHDNSA-N	0	0	300.351	-0.283	1	0	biogenic,in-vitro	DBAFRN
Cc1ccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)cc1	ZINC000002024087	180906154	/nfs/dbraw/zinc/90/61/54/180906154.db2.gz	BTIRJSSWMSAOIP-UHFFFAOYSA-N	0	0	313.379	-0.263	1	0		DBAFRN
CCc1nc(SCC(N)=O)c2c(n1)n(C)c(=O)n(C)c2=O	ZINC000004266081	181090079	/nfs/dbraw/zinc/09/00/79/181090079.db2.gz	WQQSOLWFECQPMP-UHFFFAOYSA-N	0	0	309.351	-0.833	3	0		DBAFRN
CCOC(=O)N1CCN(c2c(=O)c(=O)c2N2CCOCC2)CC1	ZINC000005068890	181200342	/nfs/dbraw/zinc/20/03/42/181200342.db2.gz	JOFYMDYXGCCURW-UHFFFAOYSA-N	0	0	323.349	-0.602	3	0	aggregator	DBAFRN
O=c1[nH]c(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1C=CCl	ZINC000006524079	181349843	/nfs/dbraw/zinc/34/98/43/181349843.db2.gz	SBDDHCFEHJZNAR-HQNLTJAPSA-N	0	0	320.754	-0.926	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)O2)cc1C=CBr	ZINC000006524105	181349982	/nfs/dbraw/zinc/34/99/82/181349982.db2.gz	YNWUIBSEOAWSHW-PPYPBTKYSA-N	0	0	319.111	-0.234	1	0		DBAFRN
CNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccncc3F)C[C@H]21	ZINC000096081707	193529698	/nfs/dbraw/zinc/52/96/98/193529698.db2.gz	BBIXNIHWTQMBKV-OLZOCXBDSA-N	0	0	322.340	-0.508	1	0		DBAFRN
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1	ZINC000012671242	181786898	/nfs/dbraw/zinc/78/68/98/181786898.db2.gz	OTJUGWIBOBZMSV-UKKRHICBSA-N	0	0	302.714	-0.675	1	0		DBAFRN
CSc1nc(N)nc2c1ncn2[C@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000017062079	182074283	/nfs/dbraw/zinc/07/42/83/182074283.db2.gz	RLDCBGMVZWEUGD-HMJBSVBGSA-N	0	0	311.367	-0.595	1	0		DBAFRN
CCO[C@@H](C)O[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000017218959	182079954	/nfs/dbraw/zinc/07/99/54/182079954.db2.gz	YIACVQYMUNRFIY-KXNHARMFSA-N	0	0	314.338	-0.107	1	0		DBAFRN
CC[S@@](=O)C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000027715231	182488195	/nfs/dbraw/zinc/48/81/95/182488195.db2.gz	MPJQLRBTVRAESZ-NBRNRHCJSA-N	0	0	302.352	-0.738	1	0		DBAFRN
CO[C@@H](C)c1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	ZINC000027874515	182495140	/nfs/dbraw/zinc/49/51/40/182495140.db2.gz	XGAGIGUIMXOZKY-ZQNVIIHSSA-N	0	0	302.352	-0.399	1	0		DBAFRN
CCCCC(=O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	ZINC000028528110	182527304	/nfs/dbraw/zinc/52/73/04/182527304.db2.gz	HOIUBYMUUDHVHK-CWSCBRNRSA-N	0	0	311.338	-0.509	1	0		DBAFRN
CCCCC(=O)NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	ZINC000028528108	182527434	/nfs/dbraw/zinc/52/74/34/182527434.db2.gz	HOIUBYMUUDHVHK-OUJBWJOFSA-N	0	0	311.338	-0.509	1	0		DBAFRN
CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000028337908	182521046	/nfs/dbraw/zinc/52/10/46/182521046.db2.gz	DCTQELPEFHYCSU-HRHBAESBSA-N	0	0	309.326	-0.740	1	0		DBAFRN
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F	ZINC000038819970	183009915	/nfs/dbraw/zinc/00/99/15/183009915.db2.gz	BNHBMSPUNNCNTL-HUKYDQBMSA-N	0	0	313.289	-0.604	1	0		DBAFRN
CC(C)(C)C(=O)N[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO	ZINC000040405431	183062209	/nfs/dbraw/zinc/06/22/09/183062209.db2.gz	ONURPUALWMPUIM-ISUQUUIWSA-N	0	0	303.355	-0.253	1	0		DBAFRN
CCCCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO	ZINC000040918226	183148185	/nfs/dbraw/zinc/14/81/85/183148185.db2.gz	APPDPXDBBJZYBU-YHALQVAKSA-N	0	0	303.355	-0.109	1	0		DBAFRN
CNc1ncnc2c1ncn2[C@H]1CN(CCOC)C[C@@H](CO)O1	ZINC000061905076	184194274	/nfs/dbraw/zinc/19/42/74/184194274.db2.gz	JFZSDDXJVZNLCN-WDEREUQCSA-N	0	0	322.369	-0.294	3	0		DBAFRN
OC[C@H]1O[C@@H](Oc2ccc(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095912168	560057436	/nfs/dbraw/zinc/05/74/36/560057436.db2.gz	LTGVASJLENYPRP-IBEHDNSVSA-N	0	0	322.313	-0.276	1	0	biogenic,in-vitro	DBAFRN
Cc1cccc(C)c1C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015119466	571731279	/nfs/dbraw/zinc/73/12/79/571731279.db2.gz	QQHRYSLWMCEKRX-DYKVYRIISA-N	0	0	312.318	-0.740	1	0	endogenous,in-man	DBAFRN
NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027626	571768291	/nfs/dbraw/zinc/76/82/91/571768291.db2.gz	KGNSGRRALVIRGR-GHMZBOCLSA-N	0	0	309.322	-0.903	1	0	endogenous,in-man	DBAFRN
CCSC[C@@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000036238081	252327736	/nfs/dbraw/zinc/32/77/36/252327736.db2.gz	HMXHURAGFHWODC-HAVGOBCSSA-N	0	0	311.367	-0.219	1	0		DBAFRN
[NH3+][C@@H](CCSCC[S@@](=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000095554671	185379631	/nfs/dbraw/zinc/37/96/31/185379631.db2.gz	AWMRZHRUHCEVKC-FZIOLRSQSA-N	0	0	312.413	-0.928	1	0		DBAFRN
CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1C1CC1	ZINC000095603355	185382323	/nfs/dbraw/zinc/38/23/23/185382323.db2.gz	PYEPXZSTWORQPU-ZDUSSCGKSA-N	0	0	317.411	-0.464	3	0		DBAFRN
O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1C1CCCC1	ZINC000095598880	185382418	/nfs/dbraw/zinc/38/24/18/185382418.db2.gz	PNPLZWYABQPZGD-AWEZNQCLSA-N	0	0	317.455	-0.447	3	0		DBAFRN
C[C@@H]1C(=O)C[C@]2(O)[C@]3(COC3=O)[C@H](C)[C@H]3C[C@@]12[C@@H](O)C(=O)O3	ZINC000006441948	290887109	/nfs/dbraw/zinc/88/71/09/290887109.db2.gz	PKSKJUUWVGTFQJ-RGUYXYRNSA-N	0	0	310.302	-0.818	1	0	biogenic,in-vitro	DBAFRN
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O	ZINC000072136334	191046863	/nfs/dbraw/zinc/04/68/63/191046863.db2.gz	RLIBNXISHRXSCA-CIUDSAMLSA-N	0	0	306.409	-0.195	1	0		DBAFRN
O=C1c2cc3c(cc2[C@H]2[C@H]4C(=CCN14)[C@@H](O)[C@H](O)[C@H]2O)OCO3	ZINC000073161631	191287175	/nfs/dbraw/zinc/28/71/75/191287175.db2.gz	TUXCHJPMMXITKX-QRTUWBSPSA-N	0	0	317.297	-0.640	1	0		DBAFRN
CCOC(=O)SC[C@H](NC(C)=O)C(=O)NCCO[N+](=O)[O-]	ZINC000003923382	181058063	/nfs/dbraw/zinc/05/80/63/181058063.db2.gz	HLBZRIROABPOIO-QMMMGPOBSA-N	0	0	323.327	-0.295	1	0		DBAFRN
COc1ccc(C(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)cc1	ZINC000004260012	181089452	/nfs/dbraw/zinc/08/94/52/181089452.db2.gz	LGYMXMDCXFEOIT-LBPRGKRZSA-N	0	0	303.318	-0.522	1	0		DBAFRN
CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C	ZINC000005026187	181192368	/nfs/dbraw/zinc/19/23/68/181192368.db2.gz	MGMBENRBFAAXKJ-UHFFFAOYSA-N	0	0	311.363	-0.075	1	0		DBAFRN
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1F	ZINC000005760032	181281345	/nfs/dbraw/zinc/28/13/45/181281345.db2.gz	WDDPHFBMKLOVOX-YBPRVYMYSA-N	0	0	303.681	-0.349	1	0		DBAFRN
O=c1[nH]c2c(c3cc4c(c(O)c13)OCO4)C[C@H](O)[C@@H](O)[C@H]2O	ZINC000006524534	181349777	/nfs/dbraw/zinc/34/97/77/181349777.db2.gz	JIMDZZQKKBUKLO-QDWQASTRSA-N	0	0	307.258	-0.726	1	0		DBAFRN
C[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@@H](C)NC1=O	ZINC000008602637	181567884	/nfs/dbraw/zinc/56/78/84/181567884.db2.gz	CXCPGYBADNWGDL-YNFQOJQRSA-N	0	0	314.338	-0.632	1	0		DBAFRN
CC(C)(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013782063	181896041	/nfs/dbraw/zinc/89/60/41/181896041.db2.gz	HGKSSLGEJDMUEJ-QYVSTXNMSA-N	0	0	323.353	-0.352	1	0		DBAFRN
CSc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000017062077	182073891	/nfs/dbraw/zinc/07/38/91/182073891.db2.gz	RLDCBGMVZWEUGD-HIORRCEOSA-N	0	0	311.367	-0.595	1	0		DBAFRN
CSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000017062081	182073972	/nfs/dbraw/zinc/07/39/72/182073972.db2.gz	RLDCBGMVZWEUGD-SQEXRHODSA-N	0	0	311.367	-0.595	1	0		DBAFRN
CCO[C@H](C)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000017218956	182079962	/nfs/dbraw/zinc/07/99/62/182079962.db2.gz	YIACVQYMUNRFIY-QCNOEVLYSA-N	0	0	314.338	-0.107	1	0		DBAFRN
CC(=O)n1cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c(=O)[nH]c1=O	ZINC000018177301	182096523	/nfs/dbraw/zinc/09/65/23/182096523.db2.gz	XLYVPLHMGWNYRJ-OEIWMXHLSA-N	0	0	315.285	-0.080	2	0		DBAFRN
CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCCOC)CC1	ZINC000020379065	182213154	/nfs/dbraw/zinc/21/31/54/182213154.db2.gz	NSJJWLXNXFYCGY-UHFFFAOYSA-N	0	0	311.338	-0.381	3	0		DBAFRN
Nc1nc(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1Br	ZINC000027757481	182491018	/nfs/dbraw/zinc/49/10/18/182491018.db2.gz	PRZSRYXMWVXUDJ-CVTKMRTPSA-N	0	0	306.116	-0.771	1	0		DBAFRN
CNc1cc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000032016589	182631789	/nfs/dbraw/zinc/63/17/89/182631789.db2.gz	KNVYCABMZATMJX-XYHAGOFUSA-N	0	0	314.729	-0.262	1	0		DBAFRN
[NH3+][C@@H](Cc1ccccc1)C(=O)NCC[C@H](O)[P@@](=O)([O-])O	ZINC000066073897	184387145	/nfs/dbraw/zinc/38/71/45/184387145.db2.gz	QNGGSZDWQQDICZ-WDEREUQCSA-N	0	0	302.267	-0.441	1	0		DBAFRN
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1Br	ZINC000066262060	184399793	/nfs/dbraw/zinc/39/97/93/184399793.db2.gz	AYXTXEMTILHRMH-RRKCRQDMSA-N	0	0	322.184	-0.055	1	0		DBAFRN
CC(C)=CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015119942	571731878	/nfs/dbraw/zinc/73/18/78/571731878.db2.gz	BHPXBBXWEPCSOK-VORDXNKHSA-N	0	0	316.350	-0.368	1	0	endogenous,in-man	DBAFRN
C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069486114	574415617	/nfs/dbraw/zinc/41/56/17/574415617.db2.gz	KAFKKRJQHOECGW-CKLFPEKLSA-N	0	0	305.334	-0.012	1	0	endogenous,in-vitro	DBAFRN
O=C1CS[C@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1ccccc1	ZINC000095557750	185379826	/nfs/dbraw/zinc/37/98/26/185379826.db2.gz	NFRVIIMYFOECRT-QKGWFMCXSA-N	0	0	311.359	-0.426	1	0		DBAFRN
COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1C	ZINC000070451019	290887101	/nfs/dbraw/zinc/88/71/01/290887101.db2.gz	OVFYFAUQNYAGFX-HPCHECBXSA-N	0	0	300.307	-0.818	1	0	biogenic,in-vitro	DBAFRN
CC1(C)O[C@]23[C@H](O)[C@H]1[C@H](O)[C@H](O)[C@]2(C)[C@@H](O)CC[C@]3(C)O	ZINC000072175411	191071107	/nfs/dbraw/zinc/07/11/07/191071107.db2.gz	LDAGLRMFEPHMGM-YEGDOFSDSA-N	0	0	302.367	-0.842	1	0		DBAFRN
Cc1cn([C@H]2C[C@H](n3cncn3)[C@@H]([C@H](C)O)O2)c(=O)[nH]c1=O	ZINC000001632567	180881524	/nfs/dbraw/zinc/88/15/24/180881524.db2.gz	UUKCXTBOFZZPRV-UKKRHICBSA-N	0	0	307.310	-0.654	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1Br	ZINC000003787122	181046092	/nfs/dbraw/zinc/04/60/92/181046092.db2.gz	PQEKZSRSHRXMOS-RRKCRQDMSA-N	0	0	323.168	-0.344	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1C(F)(F)F	ZINC000003787130	181046463	/nfs/dbraw/zinc/04/64/63/181046463.db2.gz	RJPKHDWFWWFMNZ-RRKCRQDMSA-N	0	0	312.269	-0.087	1	0		DBAFRN
CCCC(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000005781650	181283779	/nfs/dbraw/zinc/28/37/79/181283779.db2.gz	GRNXEUAKNOKWFO-OPRDCNLKSA-N	0	0	316.285	-0.333	1	0		DBAFRN
CSCc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	ZINC000006485380	181344862	/nfs/dbraw/zinc/34/48/62/181344862.db2.gz	FRHBXHHSICTJEB-DJLDLDEBSA-N	0	0	304.393	-0.243	1	0		DBAFRN
COC(=O)CO[C@H](CC(=O)OC)n1cc(C)c(=O)[nH]c1=O	ZINC000006523428	181348845	/nfs/dbraw/zinc/34/88/45/181348845.db2.gz	RGBRNRQBZCLJPJ-MRVPVSSYSA-N	0	0	300.267	-0.904	1	0		DBAFRN
[O-][N+]1=C2CCc3nonc3[C@@]2(O)[C@@H]2CCC[C@]21N1CCOCC1	ZINC000019332348	182116213	/nfs/dbraw/zinc/11/62/13/182116213.db2.gz	HMPOXIXECQTLTG-KCPJHIHWSA-N	0	0	320.349	-0.003	1	0		DBAFRN
CS[C@H]1O[C@H](CO)[C@@H](O)[C@@H](NC(=O)c2ccccc2)[C@@H]1O	ZINC000028111745	182508606	/nfs/dbraw/zinc/50/86/06/182508606.db2.gz	DSWQBYQHKBAXDG-MPLKPFFPSA-N	0	0	313.375	-0.413	1	0		DBAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c1nc(Cl)nc2N	ZINC000029414872	182565488	/nfs/dbraw/zinc/56/54/88/182565488.db2.gz	CKNNSJGYKWRNEN-HOYSOOGOSA-N	0	0	315.717	-0.937	1	0		DBAFRN
CC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000040405148	183062189	/nfs/dbraw/zinc/06/21/89/183062189.db2.gz	LEVCABHQHGLXKW-OJAKKHQRSA-N	0	0	300.263	-0.882	1	0		DBAFRN
NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000040439682	183067374	/nfs/dbraw/zinc/06/73/74/183067374.db2.gz	KGNSGRRALVIRGR-QWRGUYRKSA-N	0	0	309.322	-0.903	1	0	endogenous,in-man	DBAFRN
COC(=O)CCC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O	ZINC000040943155	183149512	/nfs/dbraw/zinc/14/95/12/183149512.db2.gz	KMPZDKQWPBROSH-LBPRGKRZSA-N	0	0	324.337	-0.905	1	0		DBAFRN
NC(=O)c1c(CN2CCC(Cc3c[nH]cn3)CC2)no[n+]1[O-]	ZINC000040866507	183144655	/nfs/dbraw/zinc/14/46/55/183144655.db2.gz	MGZYHXZSJZZMSH-UHFFFAOYSA-N	0	0	306.326	-0.415	1	0		DBAFRN
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C1=O)c1cccc(O)c1	ZINC000017384024	303815578	/nfs/dbraw/zinc/81/55/78/303815578.db2.gz	UBBPRYCMHMVSJU-BKUVIOGVSA-N	0	0	300.270	-0.025	1	0		DBAFRN
C[C@@]1(O)[C@@]2(C)COC(=O)C[C@@]34[C@H](O)[C@]1(O)O[C@@]23CC[C@]4(C)O	ZINC000095912018	560057622	/nfs/dbraw/zinc/05/76/22/560057622.db2.gz	MZCABNVLPYZNLM-YIZGKYRPSA-N	0	0	314.334	-0.946	1	0	biogenic,in-vitro	DBAFRN
C=C(NC(=O)[C@H](CC(C)C)NC(=O)C[NH3+])[P@](=O)([O-])OC	ZINC000013366778	560214976	/nfs/dbraw/zinc/21/49/76/560214976.db2.gz	AEMANCFFPKYKRB-VIFPVBQESA-N	0	0	307.287	-0.105	1	0	in-vitro	DBAFRN
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027637	571768370	/nfs/dbraw/zinc/76/83/70/571768370.db2.gz	KAFKKRJQHOECGW-AQUOVQTQSA-N	0	0	305.334	-0.012	1	0	endogenous,in-man	DBAFRN
CC(=O)N[C@H]1[C@H](C(=O)N2CCC[C@@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+]	ZINC000013778798	581098657	/nfs/dbraw/zinc/09/86/57/581098657.db2.gz	SENVOKTYIMRFIU-DFJQSBMWSA-N	0	0	311.338	-0.803	1	0		DBAFRN
Cn1c2nc3n(c2c(=O)n(C)c1=O)CCN3C1CCC(O)CC1	ZINC000095578836	185380834	/nfs/dbraw/zinc/38/08/34/185380834.db2.gz	SUGFMEFUDZKJDP-UHFFFAOYSA-N	0	0	319.365	-0.443	1	0		DBAFRN
CC(C)(CCS(=O)(=O)[C@H](CO)[C@@H](O)CO)N(Cl)Cl	ZINC000096933031	185392504	/nfs/dbraw/zinc/39/25/04/185392504.db2.gz	HZNGASGJKDPCFK-JGVFFNPUSA-N	0	0	324.226	-0.106	1	0		DBAFRN
CC(C)(CCS(=O)(=O)C[C@H](O)[C@@H](O)CO)N(Cl)Cl	ZINC000096933026	185392607	/nfs/dbraw/zinc/39/26/07/185392607.db2.gz	IQNFVWDGRIVKOO-YUMQZZPRSA-N	0	0	324.226	-0.106	1	0		DBAFRN
CC(=O)OCC(COC(C)=O)OCn1ccc(=O)[nH]c1=O	ZINC000027110065	190653774	/nfs/dbraw/zinc/65/37/74/190653774.db2.gz	POSKKMFOSPEZNU-UHFFFAOYSA-N	0	0	300.267	-0.995	1	0		DBAFRN
CC(C)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000048998978	190677370	/nfs/dbraw/zinc/67/73/70/190677370.db2.gz	LILZBBGKOTULGC-HMMKDHSLSA-N	0	0	309.326	-0.742	1	0		DBAFRN
O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	ZINC000095912542	290888399	/nfs/dbraw/zinc/88/83/99/290888399.db2.gz	RRWGQAMZCVWION-RCZWDNKTSA-N	0	0	324.329	-0.479	1	0	biogenic,in-vitro	DBAFRN
[NH3+][C@@H](Cc1ccc(O)cc1)C(=S)NCC(=O)NCC(=O)[O-]	ZINC000003931558	181058093	/nfs/dbraw/zinc/05/80/93/181058093.db2.gz	BUKKGVMIHCELCB-JTQLQIEISA-N	0	0	311.363	-0.620	1	0		DBAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)C2)cc1Br	ZINC000005662953	181268638	/nfs/dbraw/zinc/26/86/38/181268638.db2.gz	QHHYJBCNPLKREM-GKROBHDKSA-N	0	0	305.128	-0.397	1	0		DBAFRN
CCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	ZINC000005837470	181288428	/nfs/dbraw/zinc/28/84/28/181288428.db2.gz	YWZAPMXAANPWLC-DCAQKATOSA-N	0	0	324.381	-0.974	1	0		DBAFRN
CSc1c(C(N)=O)c2c(ncnc2N)n1C[C@@H](O)CCO	ZINC000005929332	181296967	/nfs/dbraw/zinc/29/69/67/181296967.db2.gz	XLYCXJBVTVJBDO-LURJTMIESA-N	0	0	311.367	-0.422	1	0		DBAFRN
COCCc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	ZINC000006483072	181344449	/nfs/dbraw/zinc/34/44/49/181344449.db2.gz	CXABUDHJCQJYBR-IVZWLZJFSA-N	0	0	302.352	-0.917	1	0		DBAFRN
CO[C@H]1N([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	ZINC000006491180	181345018	/nfs/dbraw/zinc/34/50/18/181345018.db2.gz	SHSXDBAUEKBHQZ-CCHHUYOKSA-N	0	0	310.709	-0.046	1	0		DBAFRN
COC(=O)CO[C@@H](CC(=O)OC)n1cc(C)c(=O)[nH]c1=O	ZINC000006523463	181348950	/nfs/dbraw/zinc/34/89/50/181348950.db2.gz	RGBRNRQBZCLJPJ-QMMMGPOBSA-N	0	0	300.267	-0.904	1	0		DBAFRN
COC(=O)c1cc(C)c(C)cc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000253676173	202906331	/nfs/dbraw/zinc/90/63/31/202906331.db2.gz	AJUFVHRHPKTUCB-XJFOESAGSA-N	0	0	311.334	-0.059	3	0		DBAFRN
OC[C@H]1O[C@H](n2cnc3c2ncnc3N2CCCC2)[C@@H](O)[C@@H]1O	ZINC000017104658	182074553	/nfs/dbraw/zinc/07/45/53/182074553.db2.gz	PGUZGBYEKYPBII-GJTWSCIVSA-N	0	0	321.337	-0.962	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](CO)[C@@H](O)C2)cc1Br	ZINC000017124494	182076146	/nfs/dbraw/zinc/07/61/46/182076146.db2.gz	QHHYJBCNPLKREM-CHKWXVPMSA-N	0	0	305.128	-0.397	1	0		DBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](CO)C[C@H]2O)cc1Br	ZINC000017124469	182076225	/nfs/dbraw/zinc/07/62/25/182076225.db2.gz	VUXYQPXAGVWPHV-APQOSEDMSA-N	0	0	305.128	-0.397	1	0		DBAFRN
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@H]2C1=O)c1cccc(O)c1	ZINC000036246767	374475806	/nfs/dbraw/zinc/47/58/06/374475806.db2.gz	UBBPRYCMHMVSJU-IWDIQUIJSA-N	0	0	300.270	-0.025	1	0		DBAFRN
COC1=C([N+](=O)[O-])[C@H](CC(C)=O)N(C[C@@H](O)CO)C(OC)=N1	ZINC000026569042	182446013	/nfs/dbraw/zinc/44/60/13/182446013.db2.gz	JGVSGBOWZVYKJV-BDAKNGLRSA-N	0	0	317.298	-0.903	1	0		DBAFRN
CC[S@@](=O)C[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000027715219	182488650	/nfs/dbraw/zinc/48/86/50/182488650.db2.gz	MPJQLRBTVRAESZ-HYAQNIEYSA-N	0	0	302.352	-0.738	1	0		DBAFRN
COC(OC)[C@H](O)[C@H]1OC=C[C@@H]1n1cnc2c1ncnc2N	ZINC000031897602	182627885	/nfs/dbraw/zinc/62/78/85/182627885.db2.gz	ZCFFUWUNYKSYAL-SFGNSQDASA-N	0	0	307.310	-0.158	1	0		DBAFRN
CNc1cc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049018924	183702133	/nfs/dbraw/zinc/70/21/33/183702133.db2.gz	KNVYCABMZATMJX-CWLXEDRGSA-N	0	0	314.729	-0.262	1	0		DBAFRN
Nc1ncnc2c1ncn2[C@@H]1C(Br)=C[C@@H](O)[C@H]1O	ZINC000066074560	184386817	/nfs/dbraw/zinc/38/68/17/184386817.db2.gz	BVJHJHDQBBUSSU-LPBLVHEISA-N	0	0	312.127	-0.036	1	0		DBAFRN
O=C(/C=C/c1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014926925	571727847	/nfs/dbraw/zinc/72/78/47/571727847.db2.gz	CJGRGYBLAHPYOM-SRMDDWJCSA-N	0	0	310.302	-0.957	1	0	endogenous,in-man	DBAFRN
C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439752	571761847	/nfs/dbraw/zinc/76/18/47/571761847.db2.gz	YBRHKUNWEYBZGT-QWRKXWFKSA-N	0	0	305.334	-0.012	1	0	endogenous,in-vitro	DBAFRN
N[C@H](Cc1ccc(O)cc1)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617809	571796539	/nfs/dbraw/zinc/79/65/39/571796539.db2.gz	NHXCEHCKISFORA-WDEREUQCSA-N	0	0	309.322	-0.903	1	0	endogenous,in-man	DBAFRN
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069486109	574415645	/nfs/dbraw/zinc/41/56/45/574415645.db2.gz	KAFKKRJQHOECGW-BZHVJNSISA-N	0	0	305.334	-0.012	1	0	endogenous,in-vitro	DBAFRN
NC(=O)CC[C@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386517	574417591	/nfs/dbraw/zinc/41/75/91/574417591.db2.gz	XJBIHCMJZGFGJM-JTQLQIEISA-N	0	0	309.322	-0.071	1	0	endogenous,in-vitro	DBAFRN