smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cnc2sc(S(N)(=O)=O)nn2c1=O	ZINC000096907276	185127353	/nfs/dbraw/zinc/12/73/53/185127353.db2.gz	LEVPGDJSNLSRHT-UHFFFAOYSA-N	0	0	257.256	-1.330	1	30		CAEFRN
C#C[C@]1(O)[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000096902802	185127804	/nfs/dbraw/zinc/12/78/04/185127804.db2.gz	GVFXQDTVLQIXNR-UJYYTQATSA-N	0	0	282.252	-2.540	1	30		CAEFRN
C=C1[C@H](n2cnc3c2nc(N)nc3N)O[C@H](CO)[C@H]1O	ZINC000096904319	185128742	/nfs/dbraw/zinc/12/87/42/185128742.db2.gz	NOCJSDWFAHJQDY-NJUACVTBSA-N	0	0	278.272	-1.203	1	30		CAEFRN
N#Cc1ccc(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000096914495	185129488	/nfs/dbraw/zinc/12/94/88/185129488.db2.gz	MEXMWGASDLCLOA-RKQHYHRCSA-N	0	0	279.292	-1.057	1	30		CAEFRN
CS(=O)(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000169323475	188657804	/nfs/dbraw/zinc/65/78/04/188657804.db2.gz	LAFJIQWJWQLCME-XUVCUMPTSA-N	0	0	258.248	-3.238	1	30		CAEFRN
C#CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000169335580	188659467	/nfs/dbraw/zinc/65/94/67/188659467.db2.gz	HQYKYNUPDVGKEA-SDNRWEOFSA-N	0	0	298.251	-2.840	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O	ZINC000003993852	169927670	/nfs/dbraw/zinc/92/76/70/169927670.db2.gz	MSPJPGIGNWYLAC-JVUFJMBOSA-N	0	0	251.242	-1.530	1	30		CAEFRN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N	ZINC000005112447	170067091	/nfs/dbraw/zinc/06/70/91/170067091.db2.gz	NCZFDEBKMUJQQO-BDNRQGISSA-N	0	0	267.241	-2.582	1	30		CAEFRN
C#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O	ZINC000005112456	170067216	/nfs/dbraw/zinc/06/72/16/170067216.db2.gz	OFNUFFYMOSNFTB-OPRDCNLKSA-N	0	0	250.254	-1.178	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000005828061	170144514	/nfs/dbraw/zinc/14/45/14/170144514.db2.gz	WNQRXEJSTSWURD-VAOFZXAKSA-N	0	0	286.671	-1.166	1	30		CAEFRN
C#C/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000005826846	170144618	/nfs/dbraw/zinc/14/46/18/170144618.db2.gz	MBJCKHOYYIFRLY-IOTOWMIZSA-N	0	0	264.237	-1.655	1	30		CAEFRN
Cc1cn([C@H]2C/C(=N\O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000005841203	170146191	/nfs/dbraw/zinc/14/61/91/170146191.db2.gz	ARUMXTDYCBOTPE-ILXQOLDISA-N	0	0	255.230	-1.045	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2cc(CC)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000006425414	170200473	/nfs/dbraw/zinc/20/04/73/170200473.db2.gz	SUWJEPAQXSCUHY-OPQQBVKSSA-N	0	0	280.280	-1.257	1	30		CAEFRN
C#C[C@H]1[C@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000006521413	170209390	/nfs/dbraw/zinc/20/93/90/170209390.db2.gz	ZMEWUTQYJCMMHP-SDNRWEOFSA-N	0	0	266.253	-1.655	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2cc(C)c(N)nc2=O)C[C@@H]1O	ZINC000006521197	170209546	/nfs/dbraw/zinc/20/95/46/170209546.db2.gz	WTXZTUMDRHBSQE-YGOYTEALSA-N	0	0	265.269	-1.222	1	30		CAEFRN
N#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O	ZINC000006524766	170210053	/nfs/dbraw/zinc/21/00/53/170210053.db2.gz	WOFZQOCKSAPKFH-SKWCMTHISA-N	0	0	252.230	-1.640	1	30		CAEFRN
NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)C[C@@H]2O	ZINC000008553448	170339814	/nfs/dbraw/zinc/33/98/14/170339814.db2.gz	TUOLNOLMRGXMAY-ZETCQYMHSA-N	0	0	269.282	-1.079	1	30		CAEFRN
C#C[C@H](O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013780275	170593297	/nfs/dbraw/zinc/59/32/97/170593297.db2.gz	HDHDZFOKOBYFND-AKAASKOMSA-N	0	0	291.267	-1.978	1	30		CAEFRN
N#Cc1cn(C[C@H](O)CCO)c2nc(N)[nH]c(=O)c12	ZINC000026273851	171478045	/nfs/dbraw/zinc/47/80/45/171478045.db2.gz	PTCOREUWJYMEKE-SSDOTTSWSA-N	0	0	263.257	-1.078	1	30		CAEFRN
Cc1cn([C@@H]2C=CC(=O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000026567556	171492264	/nfs/dbraw/zinc/49/22/64/171492264.db2.gz	PKCKVHWBOKPQOR-BDAKNGLRSA-N	0	0	252.226	-1.140	1	30		CAEFRN
OC[C@@]12OC(Nc3ccccc3)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O	ZINC000026577420	171493550	/nfs/dbraw/zinc/49/35/50/171493550.db2.gz	PSFQMRKUJZUIRS-FTEPDLOASA-N	0	0	280.280	-1.510	1	30		CAEFRN
CC(=O)C(=C[C@@H](O)[C@@H](OC=O)[C@@H](O)COC=O)C(C)=O	ZINC000027083823	171507121	/nfs/dbraw/zinc/50/71/21/171507121.db2.gz	UQTSLKXBLUBLCD-GRYCIOLGSA-N	0	0	288.252	-1.473	1	30		CAEFRN
C#Cc1cn([C@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O	ZINC000027878971	171535968	/nfs/dbraw/zinc/53/59/68/171535968.db2.gz	PIJIKFZUICMOIF-XHNCKOQMSA-N	0	0	268.294	-1.125	1	30		CAEFRN
C#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	ZINC000027878985	171536083	/nfs/dbraw/zinc/53/60/83/171536083.db2.gz	PIJIKFZUICMOIF-IWSPIJDZSA-N	0	0	268.294	-1.125	1	30		CAEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000027885245	171536479	/nfs/dbraw/zinc/53/64/79/171536479.db2.gz	SOZDVWZNTLEXIE-MRTMQBJTSA-N	0	0	254.242	-1.348	1	30		CAEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(F)c(N)nc1=O	ZINC000027900557	171537101	/nfs/dbraw/zinc/53/71/01/171537101.db2.gz	CBFZRLQZSOMINR-BHNWBGBOSA-N	0	0	257.221	-1.229	1	30		CAEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(C)c(N)nc1=O	ZINC000027903873	171537733	/nfs/dbraw/zinc/53/77/33/171537733.db2.gz	ZMQCNDMHAOLRNM-MRTMQBJTSA-N	0	0	253.258	-1.059	1	30		CAEFRN
CC#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000028884955	171580060	/nfs/dbraw/zinc/58/00/60/171580060.db2.gz	QAAIRYIYSHBVAE-DTHBNOIPSA-N	0	0	282.252	-2.458	1	30		CAEFRN
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](C#N)[C@@H]2O)c(=O)[nH]c1=O	ZINC000029465356	171599631	/nfs/dbraw/zinc/59/96/31/171599631.db2.gz	DWXOIPDJUIXUPY-CHIQAWFVSA-N	0	0	267.241	-1.765	1	30		CAEFRN
Cc1cn([C@H]2O[C@H](CO)[C@@H](C#N)[C@@H]2O)c(=O)[nH]c1=O	ZINC000029465362	171599688	/nfs/dbraw/zinc/59/96/88/171599688.db2.gz	DWXOIPDJUIXUPY-ODXREFDESA-N	0	0	267.241	-1.765	1	30		CAEFRN
C=C1[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1n1cnc2c1ncnc2N	ZINC000029484085	171600515	/nfs/dbraw/zinc/60/05/15/171600515.db2.gz	REGXGANNNMTWAW-NORCUCSASA-N	0	0	277.284	-1.150	1	30		CAEFRN
N#CCc1c(C(N)=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000033494609	171806902	/nfs/dbraw/zinc/80/69/02/171806902.db2.gz	FDRQZKHSADCDES-PNHWDRBUSA-N	0	0	282.256	-2.340	1	30		CAEFRN
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1ncnc2N	ZINC000038328974	174139227	/nfs/dbraw/zinc/13/92/27/174139227.db2.gz	GLMZHZQENASCGE-YUTYNTIBSA-N	0	0	291.267	-1.977	1	30		CAEFRN
C#C[C@]1(O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)C1(F)F	ZINC000040423959	174258438	/nfs/dbraw/zinc/25/84/38/174258438.db2.gz	BWWJGFLWIKPAIG-SJQPAMGKSA-N	0	0	289.234	-1.190	1	30		CAEFRN
O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S+]1CCCC1	ZINC000040639912	174363810	/nfs/dbraw/zinc/36/38/10/174363810.db2.gz	QXNXNKHSLNFQHT-SFYZADRCSA-O	0	0	273.352	-1.060	1	30		CAEFRN
C#Cc1c(C(N)=O)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000072176763	176334336	/nfs/dbraw/zinc/33/43/36/176334336.db2.gz	XCTIXFNJHRWGGY-VPCXQMTMSA-N	0	0	268.229	-3.030	1	30		CAEFRN
CC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	ZINC000257752783	333186655	/nfs/dbraw/zinc/18/66/55/333186655.db2.gz	ZCBCXLRKTUDKOP-JUDDGYQHSA-N	0	0	290.268	-1.978	1	30	endogenous,in-man	CAEFRN
CC1=C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	ZINC000257752784	333186758	/nfs/dbraw/zinc/18/67/58/333186758.db2.gz	ZCBCXLRKTUDKOP-SBLZUXDCSA-N	0	0	290.268	-1.978	1	30	endogenous,in-man	CAEFRN
C#Cc1cn([C@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1N	ZINC000049017068	518366704	/nfs/dbraw/zinc/36/67/04/518366704.db2.gz	DVPHMOLRAZDTOU-UZRKRJFESA-N	0	0	251.242	-1.554	1	30		CAEFRN
C#Cc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049110173	518367270	/nfs/dbraw/zinc/36/72/70/518367270.db2.gz	ILZDIASZHUIPSA-SZAAMWCJSA-N	0	0	291.267	-1.999	1	30		CAEFRN
C#Cc1cn([C@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000049110098	518367401	/nfs/dbraw/zinc/36/74/01/518367401.db2.gz	YRMPXBTZDSPOQC-UZRKRJFESA-N	0	0	252.226	-1.843	1	30		CAEFRN
CCCCNC(=N)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	ZINC000049020274	519887201	/nfs/dbraw/zinc/88/72/01/519887201.db2.gz	OFTZWLYGPKNBJC-HNBLOZHYSA-N	0	0	299.331	-1.605	1	30		CAEFRN
C=C1O[C@](CO)(n2cnc3c2ncnc3N)[C@H](O)[C@H]1O	ZINC000003872224	526909205	/nfs/dbraw/zinc/90/92/05/526909205.db2.gz	UZSSGAOAYPICBZ-RNSXUZJQSA-N	0	0	279.256	-1.681	1	30		CAEFRN
CC1=C[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@@H]1O	ZINC000027641281	560090852	/nfs/dbraw/zinc/09/08/52/560090852.db2.gz	ZAXZBJSXSOISTF-YPPZSDNLSA-N	0	0	298.335	-1.046	1	30	endogenous,in-man	CAEFRN
C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC=O	ZINC000013533974	560218839	/nfs/dbraw/zinc/21/88/39/560218839.db2.gz	WHCOESQZMYXDSU-BQBZGAKWSA-N	0	0	259.262	-2.002	1	30	in-vitro	CAEFRN
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000034526795	571751416	/nfs/dbraw/zinc/75/14/16/571751416.db2.gz	MAJYPBAJPNUFPV-BQBZGAKWSA-N	0	0	258.303	-1.221	1	30	endogenous,in-man	CAEFRN
C#CC#C[C@H](O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000015270357	571739225	/nfs/dbraw/zinc/73/92/25/571739225.db2.gz	JCEVIZQLLKDJRQ-QFHDERPTSA-N	0	0	286.280	-2.810	1	30	endogenous,in-man	CAEFRN
[NH3+][C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027850	571769761	/nfs/dbraw/zinc/76/97/61/571769761.db2.gz	MAJYPBAJPNUFPV-RQJHMYQMSA-N	0	0	258.303	-1.221	1	30	endogenous,in-man	CAEFRN
O=C1C2=C[C@H]3O[C@H]3C=C2C(=O)N1[C@H]1CCC(=O)NC1=O	ZINC000095617643	571795415	/nfs/dbraw/zinc/79/54/15/571795415.db2.gz	MNALUCRLHVMELD-XHNCKOQMSA-N	0	0	274.232	-1.206	1	30	endogenous,world	CAEFRN
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	ZINC000238755347	571853789	/nfs/dbraw/zinc/85/37/89/571853789.db2.gz	JRCWYCAEAZEYNW-AMDVPWGISA-N	0	0	287.268	-2.614	1	30	endogenous,in-man	CAEFRN
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100385891	574417325	/nfs/dbraw/zinc/41/73/25/574417325.db2.gz	JWTGYKYTDROIJP-RXMQYKEDSA-N	0	0	289.292	-1.757	1	30	endogenous,in-vitro	CAEFRN
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100385896	574417347	/nfs/dbraw/zinc/41/73/47/574417347.db2.gz	JWTGYKYTDROIJP-YFKPBYRVSA-N	0	0	289.292	-1.757	1	30	endogenous,in-vitro	CAEFRN
NC(=[NH2+])NCCCC(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386007	574417387	/nfs/dbraw/zinc/41/73/87/574417387.db2.gz	XQFRZOVPMYJEEL-YFKPBYRVSA-N	0	0	288.308	-2.356	1	30	endogenous,in-vitro	CAEFRN
C=C1[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000169312720	581093674	/nfs/dbraw/zinc/09/36/74/581093674.db2.gz	REGXGANNNMTWAW-QQRDMOCMSA-N	0	0	277.284	-1.150	1	30		CAEFRN
C=C1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c1ncnc2N	ZINC000003781663	581093713	/nfs/dbraw/zinc/09/37/13/581093713.db2.gz	REGXGANNNMTWAW-ZQNVIIHSSA-N	0	0	277.284	-1.150	1	30	in-vivo	CAEFRN
C=C1[C@H](CO)[C@H](O)[C@@H](O)[C@H]1n1cnc2c1ncnc2N	ZINC000029484082	581093728	/nfs/dbraw/zinc/09/37/28/581093728.db2.gz	REGXGANNNMTWAW-LKEDHPFLSA-N	0	0	277.284	-1.150	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@H]1O	ZINC000027522386	581094127	/nfs/dbraw/zinc/09/41/27/581094127.db2.gz	MSPJPGIGNWYLAC-BCMRRPTOSA-N	0	0	251.242	-1.530	1	30		CAEFRN
CO/N=C/[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013762055	581099686	/nfs/dbraw/zinc/09/96/86/581099686.db2.gz	KURUHDPGMDYQSF-SRLVUHSDSA-N	0	0	294.271	-1.340	1	30		CAEFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](C=O)[C@H]1C=O	ZINC000040676481	581100395	/nfs/dbraw/zinc/10/03/95/581100395.db2.gz	VHBOIJLBNZIZQB-FLNNQWSLSA-N	0	0	291.267	-1.072	1	30		CAEFRN
CC1=C[C@@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)[C@@H]1O	ZINC000014692964	290805009	/nfs/dbraw/zinc/80/50/09/290805009.db2.gz	QNKGXSIDHDDDHD-QFVSXLHMSA-N	0	0	298.335	-1.046	1	30	endogenous,in-man	CAEFRN
CC1=C[C@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)[C@@H]1O	ZINC000014692965	290805012	/nfs/dbraw/zinc/80/50/12/290805012.db2.gz	QNKGXSIDHDDDHD-FWCUKHODSA-N	0	0	298.335	-1.046	1	30	endogenous,in-man	CAEFRN
O=C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)[C@@H](O)[C@H](O)[C@@H](O)CO	ZINC000085531734	290807473	/nfs/dbraw/zinc/80/74/73/290807473.db2.gz	YIMATNRWPCRPAU-OXGAQCCNSA-N	0	0	290.272	-3.976	1	30	biogenic,in-vitro	CAEFRN
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O	ZINC000085849575	179187212	/nfs/dbraw/zinc/18/72/12/179187212.db2.gz	ZAXZBJSXSOISTF-BRDKQNBVSA-N	0	0	298.335	-1.046	1	30	in-man	CAEFRN
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@]2(CO)C[C@@H]1O	ZINC000085849571	179187519	/nfs/dbraw/zinc/18/75/19/179187519.db2.gz	ZAXZBJSXSOISTF-IKYAFSIUSA-N	0	0	298.335	-1.046	1	30	in-man	CAEFRN
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O	ZINC000085849578	179187563	/nfs/dbraw/zinc/18/75/63/179187563.db2.gz	ZAXZBJSXSOISTF-LHFWTCQCSA-N	0	0	298.335	-1.046	1	30	in-man	CAEFRN
C=C1[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H](O)[C@@H]1CO	ZINC000169312723	188657011	/nfs/dbraw/zinc/65/70/11/188657011.db2.gz	REGXGANNNMTWAW-PRQTWWFRSA-N	0	0	277.284	-1.150	1	30		CAEFRN
C=CCOc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000169319724	188657313	/nfs/dbraw/zinc/65/73/13/188657313.db2.gz	CCQMSHWEZVPXCU-FXBDTBDDSA-N	0	0	284.268	-1.258	1	30		CAEFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1S	ZINC000014806888	260027629	/nfs/dbraw/zinc/02/76/29/260027629.db2.gz	VLRCFULRQZKFRM-XJCFNFQFSA-N	0	0	283.313	-1.043	1	30		CAEFRN
C#Cc1cn(C[C@@]2(CO)C[C@@H]2CO)c(=O)[nH]c1=O	ZINC000003653570	169906628	/nfs/dbraw/zinc/90/66/28/169906628.db2.gz	DTSHCWVQXCXVIX-BXKDBHETSA-N	0	0	250.254	-1.491	1	30		CAEFRN
C=C1[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@H](CO)[C@H]1O	ZINC000003777837	169912422	/nfs/dbraw/zinc/91/24/22/169912422.db2.gz	APRPLJLTQGFZER-NJUACVTBSA-N	0	0	279.256	-1.491	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000005828062	170144430	/nfs/dbraw/zinc/14/44/30/170144430.db2.gz	MHWLGEGZFMYHPW-VAOFZXAKSA-N	0	0	270.216	-1.680	1	30		CAEFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O	ZINC000006393823	170197540	/nfs/dbraw/zinc/19/75/40/170197540.db2.gz	CWNMDMYGRVHXDR-HGOUYRHRSA-N	0	0	265.229	-1.773	1	30		CAEFRN
Cc1cn([C@@H]2O[C@H](CO)[C@@H](C#N)[C@@H]2O)c(=O)[nH]c1=O	ZINC000006521414	170209401	/nfs/dbraw/zinc/20/94/01/170209401.db2.gz	DWXOIPDJUIXUPY-BDNRQGISSA-N	0	0	267.241	-1.765	1	30		CAEFRN
N#C[C@@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000006524832	170210021	/nfs/dbraw/zinc/21/00/21/170210021.db2.gz	LQCFXQFCWDHFAZ-HIORRCEOSA-N	0	0	253.214	-2.073	1	30		CAEFRN
CC#C[C@]1(O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000026741208	171497704	/nfs/dbraw/zinc/49/77/04/171497704.db2.gz	KPHMHHORIHTDTE-DLYFRVTGSA-N	0	0	282.252	-2.458	1	30		CAEFRN
C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000027328740	171513751	/nfs/dbraw/zinc/51/37/51/171513751.db2.gz	QCWBIPKYTBFWHH-ODXREFDESA-N	0	0	268.225	-2.871	1	30		CAEFRN
CC#CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000027724861	171530223	/nfs/dbraw/zinc/53/02/23/171530223.db2.gz	LIKIUSIZHMIRDF-HBNTYKKESA-N	0	0	280.280	-1.257	1	30		CAEFRN
C#Cc1cn([C@H]2O[C@H](CO)[C@H](O)C2=C)c(=O)[nH]c1=O	ZINC000027895575	171537348	/nfs/dbraw/zinc/53/73/48/171537348.db2.gz	CAFJWLOWBFRMFG-KKZNHRDASA-N	0	0	264.237	-1.675	1	30		CAEFRN
Nc1nc2c(ncn2C[C@@]2(CO)O[C@@H]2CO)c(=O)[nH]1	ZINC000028264301	171554583	/nfs/dbraw/zinc/55/45/83/171554583.db2.gz	IHHXBCLBXOVHEN-FWOIEVBISA-N	0	0	267.245	-2.176	1	30		CAEFRN
C#COc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000028637088	171568063	/nfs/dbraw/zinc/56/80/63/171568063.db2.gz	IMRPVCLWHMDNBA-NBEYISGCSA-N	0	0	268.225	-1.853	1	30		CAEFRN
C=C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	ZINC000028884985	171580177	/nfs/dbraw/zinc/58/01/77/171580177.db2.gz	UFDRZUUSSYKVPV-PKIKSRDPSA-N	0	0	269.257	-2.007	1	30		CAEFRN
N#C[C@H]1[C@H](O)[C@@H](n2ccc(N)nc2=O)O[C@@H]1CO	ZINC000029415602	171598660	/nfs/dbraw/zinc/59/86/60/171598660.db2.gz	VOLULCZCNIOZLQ-YGBUUZGLSA-N	0	0	252.230	-1.784	1	30		CAEFRN
C#C/C=C\[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000033504730	171808670	/nfs/dbraw/zinc/80/86/70/171808670.db2.gz	MBJCKHOYYIFRLY-ORSNSQDRSA-N	0	0	264.237	-1.655	1	30		CAEFRN
C#Cc1c(C(N)=O)ncn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000038264682	174138287	/nfs/dbraw/zinc/13/82/87/174138287.db2.gz	SWQQELWGJDXCFT-AAQQEJRNSA-N	0	0	267.241	-2.425	1	30		CAEFRN
Nc1ncnc2c1NCN2[C@@H]1[C@H]2O[C@@]2(CO)[C@@H](O)[C@H]1O	ZINC000040393484	174252430	/nfs/dbraw/zinc/25/24/30/174252430.db2.gz	QCGATMQXOOUIGO-GBSPZJCNSA-N	0	0	281.272	-2.518	1	30		CAEFRN
CS(=O)(=O)On1c(=O)nc2[nH]ccnc-2c1=O	ZINC000040640490	174364200	/nfs/dbraw/zinc/36/42/00/174364200.db2.gz	QSQGHDYIKRRAJN-UHFFFAOYSA-N	0	0	258.215	-2.132	1	30		CAEFRN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000072106221	176316322	/nfs/dbraw/zinc/31/63/22/176316322.db2.gz	ANCWCJFYCNNXDR-QYVSTXNMSA-N	0	0	290.279	-1.394	1	30	in-vitro	CAEFRN
C=CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	ZINC000072136328	176322360	/nfs/dbraw/zinc/32/23/60/176322360.db2.gz	LSEAJJVGXPQHEA-PKIKSRDPSA-N	0	0	286.259	-1.146	1	30		CAEFRN
CC#Cc1c(C(N)=O)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000072140984	176323754	/nfs/dbraw/zinc/32/37/54/176323754.db2.gz	JZMHUEFMKXZQIZ-PNHWDRBUSA-N	0	0	282.256	-2.640	1	30		CAEFRN
CC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	ZINC000257752785	333186686	/nfs/dbraw/zinc/18/66/86/333186686.db2.gz	ZCBCXLRKTUDKOP-WWHHGALLSA-N	0	0	290.268	-1.978	1	30	endogenous,in-man	CAEFRN
C#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000049110096	518366719	/nfs/dbraw/zinc/36/67/19/518366719.db2.gz	YRMPXBTZDSPOQC-VPCXQMTMSA-N	0	0	252.226	-1.843	1	30		CAEFRN
O=C(CNS(=O)(=O)C1=CC=CC2=CCC(=O)CN21)NO	ZINC000055685113	526883571	/nfs/dbraw/zinc/88/35/71/526883571.db2.gz	JQWAMSPPHCZBMQ-UHFFFAOYSA-N	0	0	299.308	-1.019	1	30		CAEFRN
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1	ZINC000238738541	574420416	/nfs/dbraw/zinc/42/04/16/574420416.db2.gz	JRCWYCAEAZEYNW-HSBJXMDPSA-N	0	0	287.268	-2.614	1	30	endogenous,in-man	CAEFRN
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	ZINC000238732599	574420417	/nfs/dbraw/zinc/42/04/17/574420417.db2.gz	JRCWYCAEAZEYNW-BJNKXCLLSA-N	0	0	287.268	-2.614	1	30	endogenous,in-man	CAEFRN
N#C[C@@]1(CO)O[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000070451008	560048963	/nfs/dbraw/zinc/04/89/63/560048963.db2.gz	MGWCXJDKHMCXRL-VCUYNBBDSA-N	0	0	291.256	-3.544	1	30	biogenic,in-vitro	CAEFRN
[NH3+][C@@H](C[C@@H](O)C(=O)N[C@@H]1OCC=C1CO)C(=O)[O-]	ZINC000014635158	571717430	/nfs/dbraw/zinc/71/74/30/571717430.db2.gz	FKPGGSOHTXQOGP-LKEWCRSYSA-N	0	0	260.246	-1.619	1	30	endogenous,in-man	CAEFRN
C#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000015270350	571739152	/nfs/dbraw/zinc/73/91/52/571739152.db2.gz	JCEVIZQLLKDJRQ-JQPUBBMISA-N	0	0	286.280	-2.810	1	30	endogenous,in-man	CAEFRN
[NH3+][C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027551	571768464	/nfs/dbraw/zinc/76/84/64/571768464.db2.gz	LVNMAAGSAUGNIC-RNFRBKRXSA-N	0	0	258.303	-1.221	1	30	endogenous,in-man	CAEFRN
NC(=[NH2+])NCCCC(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486492	574415733	/nfs/dbraw/zinc/41/57/33/574415733.db2.gz	NMFDYTQCGYSTEL-YFKPBYRVSA-N	0	0	289.292	-1.757	1	30	endogenous,in-vitro	CAEFRN
C=C1[C@H](CO)[C@H](O)[C@H](O)[C@H]1n1cnc2c1ncnc2N	ZINC000029484076	581093650	/nfs/dbraw/zinc/09/36/50/581093650.db2.gz	REGXGANNNMTWAW-MIBSWOBISA-N	0	0	277.284	-1.150	1	30		CAEFRN
C=C1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n1cnc2c1ncnc2N	ZINC000036295054	581093655	/nfs/dbraw/zinc/09/36/55/581093655.db2.gz	REGXGANNNMTWAW-JZKKDOLYSA-N	0	0	277.284	-1.150	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2cnc3c2nc(N)nc3N)C[C@H]1O	ZINC000027518677	581094151	/nfs/dbraw/zinc/09/41/51/581094151.db2.gz	XDHLSXXFUCIEFB-NQYJQULFSA-N	0	0	290.283	-1.365	1	30		CAEFRN
C#C[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048998585	581097572	/nfs/dbraw/zinc/09/75/72/581097572.db2.gz	TUULTITVEOMAQD-FCKMSMMTSA-N	0	0	261.241	-1.339	1	30		CAEFRN
C#C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000003798681	581097595	/nfs/dbraw/zinc/09/75/95/581097595.db2.gz	TUULTITVEOMAQD-IOSLPCCCSA-N	0	0	261.241	-1.339	1	30		CAEFRN
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](C=O)[C@H]1C=O	ZINC000040676479	581100344	/nfs/dbraw/zinc/10/03/44/581100344.db2.gz	VHBOIJLBNZIZQB-MEUQOTJWSA-N	0	0	291.267	-1.072	1	30		CAEFRN
Nc1ncnc2c1ncn2[C@@H]1CC(CO)C(=O)C1=O	ZINC000100670891	581100355	/nfs/dbraw/zinc/10/03/55/581100355.db2.gz	JRKNAVUJDINNOX-HZGVNTEJSA-N	0	0	261.241	-1.188	1	30		CAEFRN
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](C=O)[C@@H]1C=O	ZINC000029482571	581100405	/nfs/dbraw/zinc/10/04/05/581100405.db2.gz	VHBOIJLBNZIZQB-QZOVBDONSA-N	0	0	291.267	-1.072	1	30		CAEFRN
N#CCC[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000095595192	185013681	/nfs/dbraw/zinc/01/36/81/185013681.db2.gz	SCMRGTHSSJNTTD-IVZWLZJFSA-N	0	0	281.268	-1.019	1	30		CAEFRN
N#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000096900643	185127239	/nfs/dbraw/zinc/12/72/39/185127239.db2.gz	SREVUBGNIJBKIT-BNDIWNMDSA-N	0	0	281.264	-1.263	1	30		CAEFRN
C#C[C@]1(O)[C@@H](O)[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000096902803	185128753	/nfs/dbraw/zinc/12/87/53/185128753.db2.gz	RXMHNLRVIZFETP-YRCORFKGSA-N	0	0	286.215	-2.709	1	30		CAEFRN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000084688037	178914870	/nfs/dbraw/zinc/91/48/70/178914870.db2.gz	ANCWCJFYCNNXDR-SQFXPHBZSA-N	0	0	290.279	-1.394	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2cnc3c2nc[nH]c3=O)C[C@@H]1O	ZINC000005828053	170144356	/nfs/dbraw/zinc/14/43/56/170144356.db2.gz	MUTAKMKPKAHXMQ-JOAULVNJSA-N	0	0	276.252	-1.236	1	30		CAEFRN
C#Cc1c(C(N)=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005828081	170144397	/nfs/dbraw/zinc/14/43/97/170144397.db2.gz	SWQQELWGJDXCFT-PNHWDRBUSA-N	0	0	267.241	-2.425	1	30		CAEFRN
C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	ZINC000005828067	170144534	/nfs/dbraw/zinc/14/45/34/170144534.db2.gz	YSDMTGIMELKARD-JVUFJMBOSA-N	0	0	252.226	-1.819	1	30		CAEFRN
Cc1cn([C@@H]2C/C(=N\O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000005841206	170146277	/nfs/dbraw/zinc/14/62/77/170146277.db2.gz	ARUMXTDYCBOTPE-QNENCBMDSA-N	0	0	255.230	-1.045	1	30		CAEFRN
N#C[C@@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000005941253	170159103	/nfs/dbraw/zinc/15/91/03/170159103.db2.gz	PGZCHDSYRDIAPC-YKNIRZDTSA-N	0	0	276.256	-1.201	1	30		CAEFRN
N#Cc1cn(C[C@@H](O)CCO)c2nc(N)[nH]c(=O)c12	ZINC000005973829	170164220	/nfs/dbraw/zinc/16/42/20/170164220.db2.gz	PTCOREUWJYMEKE-ZETCQYMHSA-N	0	0	263.257	-1.078	1	30		CAEFRN
C#C[C@@H]1[C@H](CO)O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H]1O	ZINC000026174400	171475016	/nfs/dbraw/zinc/47/50/16/171475016.db2.gz	ZMEWUTQYJCMMHP-HJGDQZAQSA-N	0	0	266.253	-1.655	1	30		CAEFRN
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2S)c(=O)n1	ZINC000026574776	171492746	/nfs/dbraw/zinc/49/27/46/171492746.db2.gz	XLIDRQROOQVAKO-YDKYIBAVSA-N	0	0	259.287	-1.626	1	30		CAEFRN
C#CC[C@]1(O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000026737883	171498074	/nfs/dbraw/zinc/49/80/74/171498074.db2.gz	SJGULDWHWGZCEE-DLYFRVTGSA-N	0	0	282.252	-2.458	1	30		CAEFRN
C=N[C@H]1[C@@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000027419979	171516875	/nfs/dbraw/zinc/51/68/75/171516875.db2.gz	GOFYMVBCCAUHQL-IZJRFANQSA-N	0	0	255.230	-2.144	1	30		CAEFRN
CC1=C[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O	ZINC000027641287	171525894	/nfs/dbraw/zinc/52/58/94/171525894.db2.gz	ZAXZBJSXSOISTF-ZJMZZVALSA-N	0	0	298.335	-1.046	1	30		CAEFRN
CCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000027737341	171530560	/nfs/dbraw/zinc/53/05/60/171530560.db2.gz	PXCHYHBELCFZQQ-HBNTYKKESA-N	0	0	280.280	-1.061	1	30		CAEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(CC)c(=O)[nH]c1=O	ZINC000027903266	171537635	/nfs/dbraw/zinc/53/76/35/171537635.db2.gz	MLLLHEDPPGUKOA-FXPVBKGRSA-N	0	0	268.269	-1.094	1	30		CAEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c(=O)[nH]c1=O	ZINC000027903403	171537934	/nfs/dbraw/zinc/53/79/34/171537934.db2.gz	JZLACCZKTTXRTJ-ZXFLCMHBSA-N	0	0	274.660	-1.003	1	30		CAEFRN
C#Cc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	ZINC000027977655	171541339	/nfs/dbraw/zinc/54/13/39/171541339.db2.gz	OFNUFFYMOSNFTB-BBBLOLIVSA-N	0	0	250.254	-1.178	1	30		CAEFRN
C#Cc1cn([C@H]2C[C@H](O)[C@H](CO)C2)c(=O)[nH]c1=O	ZINC000027977647	171541578	/nfs/dbraw/zinc/54/15/78/171541578.db2.gz	OFNUFFYMOSNFTB-AEJSXWLSSA-N	0	0	250.254	-1.178	1	30		CAEFRN
OC[C@H]1O[C@@H](O/N=C/c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000028524855	171561910	/nfs/dbraw/zinc/56/19/10/171561910.db2.gz	WHJMDXSSGLASRF-PRQZFUPTSA-N	0	0	284.268	-1.768	1	30		CAEFRN
N#C[C@H]1[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@H](CO)[C@H]1O	ZINC000028644611	171568412	/nfs/dbraw/zinc/56/84/12/171568412.db2.gz	QBPSLYUXTXAENH-XEVJOGTHSA-N	0	0	292.255	-1.908	1	30		CAEFRN
N#C[C@@H]1[C@H](n2cnc3c2nc(N)nc3N)O[C@H](CO)[C@H]1O	ZINC000028644506	171568653	/nfs/dbraw/zinc/56/86/53/171568653.db2.gz	JYCMBBDSOIHJNA-CBPNBUAGSA-N	0	0	291.271	-1.619	1	30		CAEFRN
C=CC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	ZINC000028884975	171580090	/nfs/dbraw/zinc/58/00/90/171580090.db2.gz	JZHJYDBBCKRIFH-DTHBNOIPSA-N	0	0	283.284	-1.617	1	30		CAEFRN
C#C[C@@]1(O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)C1(F)F	ZINC000040423960	174258262	/nfs/dbraw/zinc/25/82/62/174258262.db2.gz	BWWJGFLWIKPAIG-YSSBGUOXSA-N	0	0	289.234	-1.190	1	30		CAEFRN
O=C1C=CC(=O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	ZINC000072114588	176318218	/nfs/dbraw/zinc/31/82/18/176318218.db2.gz	RTLYIKHNOHNQGI-ZIQFBCGOSA-N	0	0	270.237	-2.537	1	30		CAEFRN
C#CCNC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	ZINC000061903250	518287954	/nfs/dbraw/zinc/28/79/54/518287954.db2.gz	XJTFUHQCENSRGE-ZYUZMQFOSA-N	0	0	298.320	-1.340	3	30		CAEFRN
C#C[C@H](O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049125875	518356768	/nfs/dbraw/zinc/35/67/68/518356768.db2.gz	HDHDZFOKOBYFND-IMWZPAFNSA-N	0	0	291.267	-1.978	1	30		CAEFRN
C#C[C@H]1[C@@H](O)[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000058562490	518357096	/nfs/dbraw/zinc/35/70/96/518357096.db2.gz	ZMEWUTQYJCMMHP-CDLYGTGVSA-N	0	0	266.253	-1.655	1	30		CAEFRN
CC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CS)C(N)=O	ZINC000049014119	519418396	/nfs/dbraw/zinc/41/83/96/519418396.db2.gz	ZNDRYBPPQGAKAI-YUMQZZPRSA-N	0	0	289.357	-1.240	1	30		CAEFRN
CO/N=C/[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049114769	522737684	/nfs/dbraw/zinc/73/76/84/522737684.db2.gz	KURUHDPGMDYQSF-WSYPKLJASA-N	0	0	294.271	-1.340	1	30		CAEFRN
N#C[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048995465	526513612	/nfs/dbraw/zinc/51/36/12/526513612.db2.gz	KVVXGGBOVOUTBB-CRKDRTNXSA-N	0	0	262.229	-1.449	1	30		CAEFRN
[NH3+][C@@H](C[C@H](O)C(=O)N[C@H]1OCC=C1CO)C(=O)[O-]	ZINC000086031147	560065956	/nfs/dbraw/zinc/06/59/56/560065956.db2.gz	FKPGGSOHTXQOGP-ZKWXMUAHSA-N	0	0	260.246	-1.619	1	30	biogenic,in-man	CAEFRN
C#C[C@@]1(O)[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	ZINC000026732756	545576825	/nfs/dbraw/zinc/57/68/25/545576825.db2.gz	JFIWEPHGRUDAJN-YNCDLQQUSA-N	0	0	267.241	-2.560	1	30		CAEFRN
N#C[C@]1(CO)O[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000070451009	560048965	/nfs/dbraw/zinc/04/89/65/560048965.db2.gz	MGWCXJDKHMCXRL-ADJSSZMCSA-N	0	0	291.256	-3.544	1	30	biogenic,in-vitro	CAEFRN
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@@H]1O	ZINC000100257364	560053376	/nfs/dbraw/zinc/05/33/76/560053376.db2.gz	ZAXZBJSXSOISTF-CUQJOMHYSA-N	0	0	298.335	-1.046	1	30	endogenous,in-man	CAEFRN
C#CC#C[C@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000015270353	571739166	/nfs/dbraw/zinc/73/91/66/571739166.db2.gz	JCEVIZQLLKDJRQ-QPHKQPEJSA-N	0	0	286.280	-2.810	1	30	endogenous,in-man	CAEFRN
C#CC#C[C@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000015270346	571739070	/nfs/dbraw/zinc/73/90/70/571739070.db2.gz	JCEVIZQLLKDJRQ-DIURFFJMSA-N	0	0	286.280	-2.810	1	30	endogenous,in-man	CAEFRN
[NH3+][C@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027516	571767497	/nfs/dbraw/zinc/76/74/97/571767497.db2.gz	LVNMAAGSAUGNIC-RQJHMYQMSA-N	0	0	258.303	-1.221	1	30	endogenous,in-man	CAEFRN
[NH3+][C@H](Cc1cnc[nH]1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027860	571769565	/nfs/dbraw/zinc/76/95/65/571769565.db2.gz	MAJYPBAJPNUFPV-RNFRBKRXSA-N	0	0	258.303	-1.221	1	30	endogenous,in-man	CAEFRN
O=C1C2=C[C@H]3O[C@H]3C=C2C(=O)N1[C@@H]1CCC(=O)NC1=O	ZINC000095617642	571795515	/nfs/dbraw/zinc/79/55/15/571795515.db2.gz	MNALUCRLHVMELD-HLTSFMKQSA-N	0	0	274.232	-1.206	1	30	endogenous,world	CAEFRN
N#C[C@]1(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H](O)C1	ZINC000100772391	571815633	/nfs/dbraw/zinc/81/56/33/571815633.db2.gz	JRCWYCAEAZEYNW-UBXMCSTQSA-N	0	0	287.268	-2.614	1	30	endogenous,in-man	CAEFRN
N#C[C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H](O)C1	ZINC000100772398	571815643	/nfs/dbraw/zinc/81/56/43/571815643.db2.gz	JRCWYCAEAZEYNW-PCMHDCKPSA-N	0	0	287.268	-2.614	1	30	endogenous,in-man	CAEFRN
C=C1[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000036295056	581093648	/nfs/dbraw/zinc/09/36/48/581093648.db2.gz	REGXGANNNMTWAW-PEBGCTIMSA-N	0	0	277.284	-1.150	1	30		CAEFRN
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C=O)[C@@H](O)[C@H]1O	ZINC000013604262	581100353	/nfs/dbraw/zinc/10/03/53/581100353.db2.gz	BEUJWCPBFAHQSP-LWIVVEGESA-N	0	0	263.257	-1.110	1	30		CAEFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](C=O)[C@@H]1C=O	ZINC000029482568	581100448	/nfs/dbraw/zinc/10/04/48/581100448.db2.gz	VHBOIJLBNZIZQB-GLTNYXDESA-N	0	0	291.267	-1.072	1	30		CAEFRN
CC1(C)O[C@H]2[C@@H]3O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1	ZINC000096901138	185127021	/nfs/dbraw/zinc/12/70/21/185127021.db2.gz	FDBMVHFEUAYZHR-JAKMQLQISA-N	0	0	281.286	-1.148	1	30		CAEFRN
C=C1[C@H](n2cnc3c2nc[nH]c3=O)O[C@H](CO)[C@H]1O	ZINC000096904368	185127494	/nfs/dbraw/zinc/12/74/94/185127494.db2.gz	QVYKLGFZEWRBLU-CDOJRTKCSA-N	0	0	264.241	-1.074	1	30		CAEFRN
N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H](O)C1	ZINC000100772394	571815590	/nfs/dbraw/zinc/81/55/90/571815590.db2.gz	JRCWYCAEAZEYNW-GVAHOYCQSA-N	0	0	287.268	-2.614	1	30	endogenous,in-man	CAEFRN
C[C@H]1O[C@@H](n2cnc(C(N)=O)c2CC#N)[C@H](O)[C@@H]1O	ZINC000169324368	188658658	/nfs/dbraw/zinc/65/86/58/188658658.db2.gz	JPODNJHGYYNQKT-MGUDNFKCSA-N	0	0	266.257	-1.313	1	30		CAEFRN
C=C1O[C@](CO)(n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000003872225	169918024	/nfs/dbraw/zinc/91/80/24/169918024.db2.gz	UZSSGAOAYPICBZ-XLDPMVHQSA-N	0	0	279.256	-1.681	1	30	in-vitro	CAEFRN
C#C[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000006521144	170209527	/nfs/dbraw/zinc/20/95/27/170209527.db2.gz	LLKVXAAJAGWZGF-YGOYTEALSA-N	0	0	266.253	-1.511	1	30		CAEFRN
Cn1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@H]3C(=O)[C@H]1CC2	ZINC000007998752	170313283	/nfs/dbraw/zinc/31/32/83/170313283.db2.gz	UUENDUSKLISBQL-RATXRWOQSA-N	0	0	267.241	-2.380	1	30		CAEFRN
C#C[C@@H](O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013780276	170593348	/nfs/dbraw/zinc/59/33/48/170593348.db2.gz	HDHDZFOKOBYFND-SNWGBXRCSA-N	0	0	291.267	-1.978	1	30		CAEFRN
CCCCNC(=S)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000026667125	171495276	/nfs/dbraw/zinc/49/52/76/171495276.db2.gz	LQTFIABOHBPWEX-JBDRJPRFSA-N	0	0	267.347	-1.449	1	30		CAEFRN
C=C[C@]1(O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000026734238	171497260	/nfs/dbraw/zinc/49/72/60/171497260.db2.gz	IETYOJKKSVYFGS-DYUFWOLASA-N	0	0	270.241	-2.296	1	30		CAEFRN
N#C[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000027410261	171516959	/nfs/dbraw/zinc/51/69/59/171516959.db2.gz	JPZAGUPJWMHSFM-HIORRCEOSA-N	0	0	253.214	-2.073	1	30		CAEFRN
CC#Cc1cn([C@@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	ZINC000027433717	171517375	/nfs/dbraw/zinc/51/73/75/171517375.db2.gz	HXHSZXRAJSOPBL-DCAQKATOSA-N	0	0	280.280	-1.409	1	30		CAEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000027885240	171536172	/nfs/dbraw/zinc/53/61/72/171536172.db2.gz	SOZDVWZNTLEXIE-NQMVMOMDSA-N	0	0	254.242	-1.348	1	30		CAEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(CC)c(=O)[nH]c1=O	ZINC000027903273	171537746	/nfs/dbraw/zinc/53/77/46/171537746.db2.gz	MLLLHEDPPGUKOA-KKZNHRDASA-N	0	0	268.269	-1.094	1	30		CAEFRN
C#C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000028636411	171567653	/nfs/dbraw/zinc/56/76/53/171567653.db2.gz	TUULTITVEOMAQD-LEIICMHDSA-N	0	0	261.241	-1.339	1	30		CAEFRN
C=C1[C@H](CO)[C@H](O)[C@H](O)[C@@H]1n1cnc2c1ncnc2N	ZINC000029484079	171600564	/nfs/dbraw/zinc/60/05/64/171600564.db2.gz	REGXGANNNMTWAW-QRYDPKPESA-N	0	0	277.284	-1.150	1	30		CAEFRN
C[C@@H]1C[C@@H](NN(C)C)[C@@]2(C(N)=O)C(N)=NC(=O)[C@@]12C#N	ZINC000031870891	171652135	/nfs/dbraw/zinc/65/21/35/171652135.db2.gz	JFVCYCCNUKQCGQ-ONAGUOBHSA-N	0	0	278.316	-1.660	1	30		CAEFRN
O=S(=O)([O-])O[C@H](CO)[C@@H](O)C[S+]1CCCC1	ZINC000040465753	174274456	/nfs/dbraw/zinc/27/44/56/174274456.db2.gz	QXNXNKHSLNFQHT-JGVFFNPUSA-O	0	0	273.352	-1.060	1	30		CAEFRN
C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000071318524	176122202	/nfs/dbraw/zinc/12/22/02/176122202.db2.gz	DLIAUFOGFUGUDS-WEDXCCLWSA-N	0	0	254.242	-1.348	1	30		CAEFRN
C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000071330775	176124424	/nfs/dbraw/zinc/12/44/24/176124424.db2.gz	UXYOZHSRSIIWTB-FJXKBIBVSA-N	0	0	258.205	-1.518	1	30		CAEFRN
O=C(NO)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1	ZINC000072114443	176318519	/nfs/dbraw/zinc/31/85/19/176318519.db2.gz	NIMYBAVTVOQYAS-QWRGUYRKSA-N	0	0	279.296	-1.317	1	30		CAEFRN
CC1=C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	ZINC000257752782	333186648	/nfs/dbraw/zinc/18/66/48/333186648.db2.gz	ZCBCXLRKTUDKOP-HPGZGYDRSA-N	0	0	290.268	-1.978	1	30	endogenous,in-man	CAEFRN
C#C[C@]1(CO)O[C@H](N2C=C(C)[C@@H](O)NC2=O)[C@@H](O)[C@@H]1O	ZINC000049015359	518358321	/nfs/dbraw/zinc/35/83/21/518358321.db2.gz	UMCKNIPIJOGGSR-GOVZDWNOSA-N	0	0	284.268	-2.324	1	30		CAEFRN
CC(C)[C@H](NC(=O)[C@@H](NC(=O)CS)[C@@H](C)O)C(N)=O	ZINC000049013791	519819649	/nfs/dbraw/zinc/81/96/49/519819649.db2.gz	RPVWIOTYOKTZEY-YEPSODPASA-N	0	0	291.373	-1.592	1	30		CAEFRN
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)CS)C(N)=O	ZINC000049089529	519819671	/nfs/dbraw/zinc/81/96/71/519819671.db2.gz	DKEHPBJLQNGCRD-XPUUQOCRSA-N	0	0	277.346	-1.981	1	30		CAEFRN
N#Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	ZINC000049125827	526798924	/nfs/dbraw/zinc/79/89/24/526798924.db2.gz	DMLAZCFNKJSYMZ-IOSLPCCCSA-N	0	0	293.239	-1.985	1	30		CAEFRN
N#Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	ZINC000049125823	526799122	/nfs/dbraw/zinc/79/91/22/526799122.db2.gz	DMLAZCFNKJSYMZ-FCKMSMMTSA-N	0	0	293.239	-1.985	1	30		CAEFRN
C=C1O[C@](CO)(n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000003640977	526909586	/nfs/dbraw/zinc/90/95/86/526909586.db2.gz	UZSSGAOAYPICBZ-LAEOZQHASA-N	0	0	279.256	-1.681	1	30		CAEFRN
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1	ZINC000256105088	574422190	/nfs/dbraw/zinc/42/21/90/574422190.db2.gz	JRCWYCAEAZEYNW-KJFYADLISA-N	0	0	287.268	-2.614	1	30	endogenous,in-man	CAEFRN
N#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000013524173	560218550	/nfs/dbraw/zinc/21/85/50/560218550.db2.gz	XOKJUSAYZUAMGJ-PPSWKLDYSA-N	0	0	291.267	-1.503	1	30	in-vitro	CAEFRN
[NH3+][C@@H](C[C@H](O)C(=O)N[C@@H]1OCC=C1CO)C(=O)[O-]	ZINC000014635162	571717360	/nfs/dbraw/zinc/71/73/60/571717360.db2.gz	FKPGGSOHTXQOGP-ACLDMZEESA-N	0	0	260.246	-1.619	1	30	endogenous,in-man	CAEFRN
[NH3+][C@@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027082	571766311	/nfs/dbraw/zinc/76/63/11/571766311.db2.gz	LVNMAAGSAUGNIC-NKWVEPMBSA-N	0	0	258.303	-1.221	1	30	endogenous,in-man	CAEFRN
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027106	571766467	/nfs/dbraw/zinc/76/64/67/571766467.db2.gz	MAJYPBAJPNUFPV-NKWVEPMBSA-N	0	0	258.303	-1.221	1	30	endogenous,in-man	CAEFRN
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H](O)C1	ZINC000100772396	571815640	/nfs/dbraw/zinc/81/56/40/571815640.db2.gz	JRCWYCAEAZEYNW-QFAFCUKJSA-N	0	0	287.268	-2.614	1	30	endogenous,in-man	CAEFRN
NC(=[NH2+])NCCCC(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486490	574415699	/nfs/dbraw/zinc/41/56/99/574415699.db2.gz	NMFDYTQCGYSTEL-RXMQYKEDSA-N	0	0	289.292	-1.757	1	30	endogenous,in-vitro	CAEFRN
NC(=[NH2+])NCCCC(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386005	574417379	/nfs/dbraw/zinc/41/73/79/574417379.db2.gz	XQFRZOVPMYJEEL-RXMQYKEDSA-N	0	0	288.308	-2.356	1	30	endogenous,in-vitro	CAEFRN
C=C1[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H](O)[C@@H]1CO	ZINC000036295052	581093686	/nfs/dbraw/zinc/09/36/86/581093686.db2.gz	REGXGANNNMTWAW-SFKDOBOXSA-N	0	0	277.284	-1.150	1	30		CAEFRN