smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(CO)[C@H]1O	ZINC000096887220	185390195	/nfs/dbraw/zinc/39/01/95/185390195.db2.gz	LAOAFRLQSHVGJI-MWKLQFHZSA-N	0	0	310.310	-1.553	1	0		DAAFRN
CC(=O)Nc1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	ZINC000096901259	185390512	/nfs/dbraw/zinc/39/05/12/185390512.db2.gz	QNGVKPHBXKEZTB-DGTMBMJNSA-N	0	0	313.306	-1.176	1	0		DAAFRN
N[S@](=O)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049112510	190677994	/nfs/dbraw/zinc/67/79/94/190677994.db2.gz	CVUBOZOQGQKAPH-JQMOSUSDSA-N	0	0	315.311	-2.581	1	0		DAAFRN
CON=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O	ZINC000071318647	190957692	/nfs/dbraw/zinc/95/76/92/190957692.db2.gz	VFUZDJKJVUBMLO-WHNOBIIHSA-N	0	0	311.298	-1.199	1	0		DAAFRN
CC(=O)Cn1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	ZINC000084728118	192461926	/nfs/dbraw/zinc/46/19/26/192461926.db2.gz	AXPDYMRBWDOQKP-IVZWLZJFSA-N	0	0	302.258	-1.621	1	0		DAAFRN
O=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc2[nH]ccn21	ZINC000005117648	181204929	/nfs/dbraw/zinc/20/49/29/181204929.db2.gz	XDYDCPMXJSLDSX-IOSLPCCCSA-N	0	0	307.266	-1.604	1	0		DAAFRN
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005493616	181249146	/nfs/dbraw/zinc/24/91/46/181249146.db2.gz	UQSFUQLWOVFBKX-OVBJLEGISA-N	0	0	318.351	-1.427	1	0		DAAFRN
Cc1cn2c(nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2=O)[nH]1	ZINC000006523496	181349560	/nfs/dbraw/zinc/34/95/60/181349560.db2.gz	YYRYAERLJJQKDV-WOUKDFQISA-N	0	0	321.293	-1.295	1	0		DAAFRN
[NH3+]CCCC[C@@H](C(=O)[O-])N(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000012494123	181767616	/nfs/dbraw/zinc/76/76/16/181767616.db2.gz	RCPOVANIIKXVTB-WYVINJBVSA-N	0	0	324.330	-2.940	1	0	endogenous,in-man	DAAFRN
CC(C)OC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013604511	181867771	/nfs/dbraw/zinc/86/77/71/181867771.db2.gz	ILHYRCQZCNEJHZ-KIKITERTSA-N	0	0	323.309	-1.021	1	0		DAAFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000000053379	372760340	/nfs/dbraw/zinc/76/03/40/372760340.db2.gz	JADDQZYHOWSFJD-QZOVBDONSA-N	0	0	308.298	-1.836	1	0		DAAFRN
CSc1nc2c(ncn2[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000017191042	182079425	/nfs/dbraw/zinc/07/94/25/182079425.db2.gz	GBYNCABPYXTMHP-PERBPWGJSA-N	0	0	314.323	-1.547	1	0		DAAFRN
COc1ncnc2c(N[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ncnc12	ZINC000017187603	182079432	/nfs/dbraw/zinc/07/94/32/182079432.db2.gz	GJKFEQPZRZBOJH-ZGSSIYKOSA-N	0	0	309.282	-1.721	1	0		DAAFRN
O=c1[nH]cnc2c1nnn2CCCn1nnc2c1nc[nH]c2=O	ZINC000017219122	182080189	/nfs/dbraw/zinc/08/01/89/182080189.db2.gz	ZAPPSJLNEAOBKS-UHFFFAOYSA-N	0	0	314.269	-1.155	1	0		DAAFRN
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000001669640	373309385	/nfs/dbraw/zinc/30/93/85/373309385.db2.gz	BIXYYZIIJIXVFW-ICKFSKTQSA-N	0	0	301.690	-1.327	1	0		DAAFRN
Cn1nc(N)c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23	ZINC000026935963	182458529	/nfs/dbraw/zinc/45/85/29/182458529.db2.gz	QQTLSGPMECXWPS-TUINKIHRSA-N	0	0	321.297	-2.093	1	0		DAAFRN
O=C1CCC(O)(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000038983573	183013404	/nfs/dbraw/zinc/01/34/04/183013404.db2.gz	BCPZXYWRQMEQAG-UJPOAAIJSA-N	0	0	320.338	-1.933	1	0		DAAFRN
CCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000040873697	183145641	/nfs/dbraw/zinc/14/56/41/183145641.db2.gz	FVGGLZHIFREMID-LBPRGKRZSA-N	0	0	317.386	-1.486	1	0		DAAFRN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SC(=S)N(C)C	ZINC000045253147	183491347	/nfs/dbraw/zinc/49/13/47/183491347.db2.gz	RPNBGHNLLNTXOI-IGORNWKESA-N	0	0	324.424	-1.490	1	0	in-vivo	DAAFRN
CC(C)Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049015479	183702119	/nfs/dbraw/zinc/70/21/19/183702119.db2.gz	UYOQKCQQFRJMSL-WOUKDFQISA-N	0	0	324.341	-1.160	1	0		DAAFRN
Nc1nc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c2n1	ZINC000049016339	183702369	/nfs/dbraw/zinc/70/23/69/183702369.db2.gz	YMULIFJHUYEEHV-QQGNDTSESA-N	0	0	309.286	-2.565	1	0		DAAFRN
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Br	ZINC000049017946	183702440	/nfs/dbraw/zinc/70/24/40/183702440.db2.gz	PUCNHFYKHYPSKY-VPCXQMTMSA-N	0	0	321.127	-1.196	1	0		DAAFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@]1(C)O	ZINC000049021826	183702700	/nfs/dbraw/zinc/70/27/00/183702700.db2.gz	UJBXNWUYTNSBRK-XXHBBNRNSA-N	0	0	322.325	-1.446	1	0		DAAFRN
CN(C)c1nc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000049031770	183703329	/nfs/dbraw/zinc/70/33/29/183703329.db2.gz	SNSRRFGLXRUTCB-MFYTUXHUSA-N	0	0	310.310	-1.598	1	0		DAAFRN
Nc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1	ZINC000049073293	183710375	/nfs/dbraw/zinc/71/03/75/183710375.db2.gz	AKOYCISJYMZRFS-MBJXGIAVSA-N	0	0	322.321	-1.500	1	0		DAAFRN
Nc1n[nH]c(=O)c2c1c(Cl)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049089613	183711743	/nfs/dbraw/zinc/71/17/43/183711743.db2.gz	SJIYHGBQUCNHKW-QIDLLAIKSA-N	0	0	316.701	-1.428	1	0		DAAFRN
O=C1NNC(=O)[C@@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	ZINC000058511268	184120953	/nfs/dbraw/zinc/12/09/53/184120953.db2.gz	MEKVVFMFHIEVED-WGWNHBQGSA-N	0	0	301.259	-4.192	1	0		DAAFRN
C[C@@H]1C=C[C@]2(O)[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3	ZINC000034300432	560087404	/nfs/dbraw/zinc/08/74/04/560087404.db2.gz	GOIWXPYLOXGTTQ-HIIDGFEESA-N	0	0	310.302	-1.106	1	0	biogenic,in-vitro	DAAFRN
OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004097000	560194298	/nfs/dbraw/zinc/19/42/98/560194298.db2.gz	ILRCGYURZSFMEG-RGDJUOJXSA-N	0	0	300.307	-1.249	3	0	biogenic,in-vitro	DAAFRN
O=C1N[C@@H]2C(=C[C@@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	ZINC000014612409	560223078	/nfs/dbraw/zinc/22/30/78/560223078.db2.gz	LZAZURSABQIKGB-XYHAGOFUSA-N	0	0	307.258	-1.287	1	0	biogenic,in-vitro	DAAFRN
[NH3+]CCCC[C@@H](C(=O)[O-])N(O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000012494128	571693876	/nfs/dbraw/zinc/69/38/76/571693876.db2.gz	RCPOVANIIKXVTB-QKAQJGQXSA-N	0	0	324.330	-2.940	1	0	endogenous,in-man	DAAFRN
CCCCOC(=O)C[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014444626	571707412	/nfs/dbraw/zinc/70/74/12/571707412.db2.gz	YUPCLHHTUNDMAN-AXVRASOTSA-N	0	0	322.354	-1.075	1	0	endogenous,in-man	DAAFRN
COc1cc(CO)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015047811	571729177	/nfs/dbraw/zinc/72/91/77/571729177.db2.gz	SIMPNXWTAVEOTO-POQQGIQPSA-N	0	0	316.306	-1.634	1	0	endogenous,in-man	DAAFRN
CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)C[NH3+])C(=O)[O-]	ZINC000039818922	571754934	/nfs/dbraw/zinc/75/49/34/571754934.db2.gz	JVWPPCWUDRJGAE-JGVFFNPUSA-N	0	0	302.331	-1.029	1	0	endogenous,in-man	DAAFRN
O=c1[nH]c2c([nH]1)n([C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)c(=O)[nH]c2=O	ZINC000085837712	574416785	/nfs/dbraw/zinc/41/67/85/574416785.db2.gz	MFGPUMDDJCTHOI-VCAJRUBLSA-N	0	0	300.227	-2.858	1	0	endogenous,in-man	DAAFRN
CC(C)OC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049792565	581097780	/nfs/dbraw/zinc/09/77/80/581097780.db2.gz	ILHYRCQZCNEJHZ-NHRVJRKFSA-N	0	0	323.309	-1.021	1	0		DAAFRN
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000095554259	185379656	/nfs/dbraw/zinc/37/96/56/185379656.db2.gz	UQSFUQLWOVFBKX-NJOIIQIHSA-N	0	0	318.351	-1.427	1	0		DAAFRN
NS(=O)(=O)c1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000095561683	185379880	/nfs/dbraw/zinc/37/98/80/185379880.db2.gz	JOMWJLFAJDCUTA-DJLDLDEBSA-N	0	0	314.323	-1.281	1	0		DAAFRN
C[C@H](NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)OCC(=O)[O-]	ZINC000095563221	185379919	/nfs/dbraw/zinc/37/99/19/185379919.db2.gz	WRFUUTYZFIHNDN-YUMQZZPRSA-N	0	0	301.299	-1.931	1	0		DAAFRN
Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c([S@@](N)=O)n1	ZINC000095562087	185379938	/nfs/dbraw/zinc/37/99/38/185379938.db2.gz	DCJWWWXRECZCFZ-VQUBMVBBSA-N	0	0	314.327	-1.970	1	0		DAAFRN
Cc1cn([C@H]2C[C@H](O)[C@@H](CCc3nn[nH]n3)O2)c(=O)[nH]c1=O	ZINC000095597948	185382278	/nfs/dbraw/zinc/38/22/78/185382278.db2.gz	GMCVBQOEIVKWDQ-QXFUBDJGSA-N	0	0	308.298	-1.361	1	0		DAAFRN
CC(=O)Oc1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	ZINC000096900652	185390352	/nfs/dbraw/zinc/39/03/52/185390352.db2.gz	QDZDXIXDPUHEAS-DGTMBMJNSA-N	0	0	314.290	-1.209	1	0		DAAFRN
COC(=O)[C@H](C)C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)OC	ZINC000096902551	185390408	/nfs/dbraw/zinc/39/04/08/185390408.db2.gz	UYALNSFOJUOCGU-CSMHCCOUSA-N	0	0	304.299	-1.355	1	0		DAAFRN
CC(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000096900633	185390483	/nfs/dbraw/zinc/39/04/83/185390483.db2.gz	DCCJHZKQNIFNNA-DGTMBMJNSA-N	0	0	313.306	-1.176	1	0		DAAFRN
Nc1cnn2c(nnc2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1Cl	ZINC000096903810	185390549	/nfs/dbraw/zinc/39/05/49/185390549.db2.gz	LHKPIMRPTHQRQJ-XVFCMESISA-N	0	0	301.690	-1.486	1	0		DAAFRN
CNC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000169321269	197740537	/nfs/dbraw/zinc/74/05/37/197740537.db2.gz	FZQANPUAYCYHCN-HUKYDQBMSA-N	0	0	323.313	-2.043	1	0		DAAFRN
C[C@@H](O)[C@@]12CO[C@@H]([C@H](n3cnc4c3nc(N)[nH]c4=O)O1)[C@@H]2O	ZINC000169350470	197745524	/nfs/dbraw/zinc/74/55/24/197745524.db2.gz	XVTBRCBZUBYPBW-QQPGABOGSA-N	0	0	309.282	-1.890	1	0		DAAFRN
CO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	ZINC000033832601	290884935	/nfs/dbraw/zinc/88/49/35/290884935.db2.gz	ZIWJTDXGUWDLMS-PPEYGNTFSA-N	0	0	324.326	-2.688	1	0	biogenic,in-vitro	DAAFRN
COC1=N[C@@H]2C(=NC(N)=NC2=O)N1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000072481933	191181551	/nfs/dbraw/zinc/18/15/51/191181551.db2.gz	ABWFJQMVEZSZKG-IBZJBIPRSA-N	0	0	313.270	-3.635	2	0		DAAFRN
COC1=N[C@H]2C(=NC(N)=NC2=O)N1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000072481934	191181885	/nfs/dbraw/zinc/18/18/85/191181885.db2.gz	ABWFJQMVEZSZKG-HBMKCIMHSA-N	0	0	313.270	-3.635	2	0		DAAFRN
CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000005422873	181242285	/nfs/dbraw/zinc/24/22/85/181242285.db2.gz	IATMAQXWZNAXLV-FLNNQWSLSA-N	0	0	308.298	-1.884	1	0		DAAFRN
Nc1ncnc2c1nc(Cl)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005486683	181248611	/nfs/dbraw/zinc/24/86/11/181248611.db2.gz	MHDPPLULTMGBSI-HFXAWCPLSA-N	0	0	301.690	-1.327	1	0		DAAFRN
COC(OC)[C@H]1O[C@@H](CO)[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O	ZINC000005923084	181296585	/nfs/dbraw/zinc/29/65/85/181296585.db2.gz	PVANNJOKKPSCMK-KZVJFYERSA-N	0	0	320.273	-2.044	1	0		DAAFRN
COC(OC)[C@@H]1O[C@@H](CO)[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O	ZINC000005923087	181296780	/nfs/dbraw/zinc/29/67/80/181296780.db2.gz	PVANNJOKKPSCMK-UYXSQOIJSA-N	0	0	320.273	-2.044	1	0		DAAFRN
O=C1N[C@@H]2[C@H](C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3	ZINC000006091464	181312143	/nfs/dbraw/zinc/31/21/43/181312143.db2.gz	SBTGHBALOCEVOR-PUZXQUAOSA-N	0	0	309.274	-1.197	1	0		DAAFRN
CCC[C@H](NC(=O)[C@H]([NH3+])CNC(=O)/C=C/C(=O)OC)C(=O)[O-]	ZINC000006380862	181335882	/nfs/dbraw/zinc/33/58/82/181335882.db2.gz	KQMMELKFURFKHE-RKWMXMRGSA-N	0	0	315.326	-1.471	1	0		DAAFRN
Nc1nc(N)c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000257463037	203068636	/nfs/dbraw/zinc/06/86/36/203068636.db2.gz	KGNGTSCIQCLKEH-PTOWMRSTSA-N	0	0	304.259	-3.475	1	0	endogenous,in-man	DAAFRN
CSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013536435	181860052	/nfs/dbraw/zinc/86/00/52/181860052.db2.gz	SQLCLIXUUBBOOP-KQYNXXCUSA-N	0	0	313.339	-1.258	3	0		DAAFRN
OC[C@@H]1O[C@H](OCCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000044699912	372804447	/nfs/dbraw/zinc/80/44/47/372804447.db2.gz	ILRCGYURZSFMEG-MRTXSQPYSA-N	0	0	300.307	-1.249	1	0	biogenic,in-vitro	DAAFRN
CSc1nc2c(nnn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(N)n1	ZINC000017122500	182076505	/nfs/dbraw/zinc/07/65/05/182076505.db2.gz	GSURKYBJSNQBMZ-ICKFSKTQSA-N	0	0	314.327	-1.863	1	0		DAAFRN
COc1nc(N)c(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C	ZINC000017220093	182080139	/nfs/dbraw/zinc/08/01/39/182080139.db2.gz	PGVODIOYTVZUKM-WOPPDYDQSA-N	0	0	302.287	-2.778	1	0		DAAFRN
Cc1cn([C@H]2C[C@H]([NH3+])[C@@H](C(=O)NCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000017223652	182080445	/nfs/dbraw/zinc/08/04/45/182080445.db2.gz	LYQGRZZILQKUDK-OOZYFLPDSA-N	0	0	312.282	-2.339	1	0		DAAFRN
CNC(=O)[C@@]12CO[C@@H]([C@H](n3cnc4c3ncnc4N)O1)[C@@H]2O	ZINC000028864939	182542912	/nfs/dbraw/zinc/54/29/12/182542912.db2.gz	VBVGJRLHEBKTMG-OWMSVYEGSA-N	0	0	306.282	-1.818	1	0		DAAFRN
COC(OC)[C@H]1O[C@H](CO)[C@@H](n2ccc(N)nc2=O)[C@@H]1O	ZINC000031897662	182627860	/nfs/dbraw/zinc/62/78/60/182627860.db2.gz	DBLIMSUPOMWVSQ-PRQTWWFRSA-N	0	0	301.299	-1.894	1	0		DAAFRN
CCOc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000034268189	182731496	/nfs/dbraw/zinc/73/14/96/182731496.db2.gz	YZMNBCLMSGJHTI-YRCUVVFSSA-N	0	0	311.298	-1.581	2	0		DAAFRN
COc1nc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1C	ZINC000038818254	183010510	/nfs/dbraw/zinc/01/05/10/183010510.db2.gz	JIIKLRHHEVLBIC-FJGDRVTGSA-N	0	0	302.287	-2.778	1	0		DAAFRN
NC(=O)c1c(COC2C(=O)C(=O)O[C@H]2[C@@H](O)CO)no[n+]1[O-]	ZINC000040429469	183066190	/nfs/dbraw/zinc/06/61/90/183066190.db2.gz	NPXIFCWHRFGHJW-FFWSUHOLSA-N	0	0	317.210	-3.028	1	0		DAAFRN
C[NH+](C)C[C@@H](Cn1ccc(N)nc1=O)OC[P@@](=O)([O-])O	ZINC000040475237	183074354	/nfs/dbraw/zinc/07/43/54/183074354.db2.gz	JBOOYKIWLXTTBA-QMMMGPOBSA-N	0	0	306.259	-1.093	1	0		DAAFRN
CC(=O)c1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049014613	183701596	/nfs/dbraw/zinc/70/15/96/183701596.db2.gz	XGFZBMXFFDOTCM-BOVONTJDSA-N	0	0	309.282	-1.777	1	0		DAAFRN
CC[C@]1(CO)O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	ZINC000049785300	183758925	/nfs/dbraw/zinc/75/89/25/183758925.db2.gz	VMTDADBHZQTNNM-XXSPCDMZSA-N	0	0	322.321	-1.235	1	0		DAAFRN
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H](C)[C@H]([NH3+])C(=O)[O-]	ZINC000058650034	184125932	/nfs/dbraw/zinc/12/59/32/184125932.db2.gz	KUIFHYPNNRVEKZ-VIJRYAKMSA-N	0	0	322.314	-3.253	1	0	in-vitro	DAAFRN
C[C@]1(O)CC[C@@]2(O)[C@]13C[C@]1(O)O[C@H]([C@H]3O)[C@](C)(O)[C@@]2(C)CO1	ZINC000070455166	560047451	/nfs/dbraw/zinc/04/74/51/560047451.db2.gz	GRXDYDUQABKXJW-GSFVOJMSSA-N	0	0	316.350	-1.154	1	0	biogenic,in-vitro	DAAFRN
O=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	ZINC000085648537	560067001	/nfs/dbraw/zinc/06/70/01/560067001.db2.gz	ITSGGSZQQLOKQY-RKQHYHRCSA-N	0	0	314.290	-1.609	1	0	biogenic,in-vitro	DAAFRN
COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000005963145	560203965	/nfs/dbraw/zinc/20/39/65/560203965.db2.gz	JRYYPGRGZBRRME-DLUMPMLVSA-N	0	0	315.326	-1.616	1	0	in-vitro	DAAFRN
O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	ZINC000013507869	560217699	/nfs/dbraw/zinc/21/76/99/560217699.db2.gz	XWTGDGASXRARSP-HMUNZLOLSA-N	0	0	300.263	-1.651	1	0	biogenic,in-vitro	DAAFRN
O=c1[nH]c2c([nH]c(=O)[nH]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000014687099	560224423	/nfs/dbraw/zinc/22/44/23/560224423.db2.gz	XRFDFDQNRIGZOW-WCHFOYDZSA-N	0	0	300.227	-3.682	1	0	in-vitro	DAAFRN
NC(=O)CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000014920119	560227402	/nfs/dbraw/zinc/22/74/02/560227402.db2.gz	BLGGLLGDRXGJJC-LKEWCRSYSA-N	0	0	308.298	-1.636	1	0	in-vitro	DAAFRN
COc1cc(CO)ccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013481839	571702038	/nfs/dbraw/zinc/70/20/38/571702038.db2.gz	SIMPNXWTAVEOTO-MQLXINIDSA-N	0	0	316.306	-1.634	1	0	endogenous,in-man	DAAFRN
CC(=O)OC[C@@H]1O[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	ZINC000014714821	571721478	/nfs/dbraw/zinc/72/14/78/571721478.db2.gz	LFSNZQYOCQSGEL-OSUNSFLBSA-N	0	0	306.267	-1.509	1	0	endogenous,in-man	DAAFRN
C[C@@H]1O[C@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026389869	581094861	/nfs/dbraw/zinc/09/48/61/581094861.db2.gz	UQSFUQLWOVFBKX-UHUARQJVSA-N	0	0	318.351	-1.427	1	0		DAAFRN
C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005493615	581094886	/nfs/dbraw/zinc/09/48/86/581094886.db2.gz	UQSFUQLWOVFBKX-NPIRLYGUSA-N	0	0	318.351	-1.427	1	0		DAAFRN
NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	ZINC000027415591	581099014	/nfs/dbraw/zinc/09/90/14/581099014.db2.gz	DPZDEWLSXRKQCU-ZFONWXSVSA-N	0	0	311.273	-1.299	1	0		DAAFRN
C[C@H](NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	ZINC000095558191	185379723	/nfs/dbraw/zinc/37/97/23/185379723.db2.gz	PRCWSSALMZBWJM-YUMQZZPRSA-N	0	0	300.315	-2.358	1	0		DAAFRN
C[C@@]12OC(=O)[C@@H](O)[C@@]13O[C@H]1OC[C@H]4C(=O)O[C@@H]2C[C@@]4(C)[C@@H]3C1=O	ZINC000096921439	185391705	/nfs/dbraw/zinc/39/17/05/185391705.db2.gz	AZFVQLLANVSKMZ-JLLLEQTPSA-N	0	0	324.285	-1.075	1	0		DAAFRN
OC/C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000095911995	290885917	/nfs/dbraw/zinc/88/59/17/290885917.db2.gz	CRVXJSNSTGEXDX-OTNNSUAKSA-N	0	0	312.318	-1.129	1	0	biogenic,in-vitro	DAAFRN
O=C1O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@]2(O)/C1=C/c1ccc(O)cc1	ZINC000095914439	290885940	/nfs/dbraw/zinc/88/59/40/290885940.db2.gz	RCKKMKCAIVGNCD-MNBFGIBGSA-N	0	0	324.285	-1.498	1	0	biogenic,in-vitro	DAAFRN
O=C1N[C@@H]2[C@@H](c3cc4c(cc31)OCO4)[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O	ZINC000072175444	191071029	/nfs/dbraw/zinc/07/10/29/191071029.db2.gz	RSJVXFJIYJPCDB-CWWXBFDASA-N	0	0	323.301	-1.684	1	0		DAAFRN
CON=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000003816989	181047177	/nfs/dbraw/zinc/04/71/77/181047177.db2.gz	NOJZZORERFFNDK-YUTYNTIBSA-N	0	0	311.298	-1.199	1	0		DAAFRN
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NC2CC2)[C@@H](O)[C@@H]1O	ZINC000003871041	181050658	/nfs/dbraw/zinc/05/06/58/181050658.db2.gz	MYNRELUCFAQMFC-YDEXJTGXSA-N	0	0	320.309	-1.694	1	0		DAAFRN
C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000003949849	181058853	/nfs/dbraw/zinc/05/88/53/181058853.db2.gz	UQSFUQLWOVFBKX-CZDOKNLBSA-N	0	0	318.351	-1.427	1	0	in-vivo	DAAFRN
NC(=O)CC[C@H]([NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000004557031	181124781	/nfs/dbraw/zinc/12/47/81/181124781.db2.gz	VPRLICVDSGMIKO-MOUGRGQZSA-N	0	0	310.303	-4.269	1	0		DAAFRN
O=C1C[C@@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@@H]2O	ZINC000004963508	181180808	/nfs/dbraw/zinc/18/08/08/181180808.db2.gz	JVCLQSJXGOABTC-KKQCIPQASA-N	0	0	324.285	-1.199	1	0		DAAFRN
Nc1nc2c(nnn2[C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)c(Cl)n1	ZINC000004984390	181184503	/nfs/dbraw/zinc/18/45/03/181184503.db2.gz	OGDHXDCHRQQLSX-ZXMNWKEDSA-N	0	0	300.706	-1.268	1	0		DAAFRN
CC(C)NC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000005421303	181241214	/nfs/dbraw/zinc/24/12/14/181241214.db2.gz	FKRVKZRCTXANDS-QRIDJOKKSA-N	0	0	322.325	-1.448	1	0		DAAFRN
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@H]1O	ZINC000005585583	181260509	/nfs/dbraw/zinc/26/05/09/181260509.db2.gz	JADDQZYHOWSFJD-BMYQGPEFSA-N	0	0	308.298	-1.836	1	0	in-vivo	DAAFRN
COC(=O)/C=C/C(=O)NC[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000005963143	181301300	/nfs/dbraw/zinc/30/13/00/181301300.db2.gz	JRYYPGRGZBRRME-UGZBIMKRSA-N	0	0	315.326	-1.616	1	0	in-vitro	DAAFRN
COC1=C[C@H]2[C@@H]3[C@H]4C(=O)NC(=O)[C@@H]4[C@H]3[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]12	ZINC000195249940	201366301	/nfs/dbraw/zinc/36/63/01/201366301.db2.gz	NYSWBHNBHPPOIS-DIISYUMQSA-N	0	0	302.286	-1.200	1	0		DAAFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nccc3N)[C@H](O)[C@@H]1O	ZINC000012405781	181757855	/nfs/dbraw/zinc/75/78/55/181757855.db2.gz	NSHHNLNMUXKWLG-MPXOCVNLSA-N	0	0	307.310	-1.231	1	0		DAAFRN
COc1cc(C=O)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012406280	372777705	/nfs/dbraw/zinc/77/77/05/372777705.db2.gz	LPRNQMUKVDHCFX-POQQGIQPSA-N	0	0	314.290	-1.314	1	0	endogenous,in-man	DAAFRN
OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012153192	372785297	/nfs/dbraw/zinc/78/52/97/372785297.db2.gz	ILRCGYURZSFMEG-DGTMBMJNSA-N	0	0	300.307	-1.249	1	0	biogenic,in-vitro	DAAFRN
COc1nc(N)c(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C	ZINC000016958596	182066670	/nfs/dbraw/zinc/06/66/70/182066670.db2.gz	PGVODIOYTVZUKM-IOXZJONWSA-N	0	0	302.287	-2.778	1	0		DAAFRN
CSc1nc(N)nc2c1nnn2[C@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000017105343	182075042	/nfs/dbraw/zinc/07/50/42/182075042.db2.gz	FYUBOHSLQPXGKZ-DGCAKLBHSA-N	0	0	312.355	-1.200	1	0		DAAFRN
O=C(NC1CC[NH2+]CC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000027323296	182468857	/nfs/dbraw/zinc/46/88/57/182468857.db2.gz	RCBJACYFANFNGP-BDAKNGLRSA-N	0	0	318.355	-1.464	1	0	investigational	DAAFRN
COC(=O)c1cn([C@@H]2[C@@H](O)[C@H](SC)O[C@H](CO)[C@H]2O)nn1	ZINC000028107865	182508296	/nfs/dbraw/zinc/50/82/96/182508296.db2.gz	BXGNCMNGDGUSTO-LALMQGGXSA-N	0	0	319.339	-1.592	1	0		DAAFRN
Cc1cn([C@@H]2O[C@H](CO)[C@H](n3cccn3)[C@H]2O)c(=O)[nH]c1=O	ZINC000028005438	182504198	/nfs/dbraw/zinc/50/41/98/182504198.db2.gz	KCAFXBRTKGRNCU-DTHBNOIPSA-N	0	0	308.294	-1.467	1	0		DAAFRN
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1	ZINC000032062358	182632808	/nfs/dbraw/zinc/63/28/08/182632808.db2.gz	PQXXNVVBWVRCCL-KAFVXXCXSA-N	0	0	311.254	-3.327	1	0		DAAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)c2c(N)ncnc21	ZINC000039026318	183014124	/nfs/dbraw/zinc/01/41/24/183014124.db2.gz	RMZSYMXAGASGPU-NHULRPGXSA-N	0	0	308.294	-1.625	1	0		DAAFRN
CC(=O)N[C@@H]1[C@@H](O)[C@H](c2nc(C(N)=O)cs2)O[C@@H]1CO	ZINC000040753397	183129609	/nfs/dbraw/zinc/12/96/09/183129609.db2.gz	FJUCDRWGPMQXKK-BZNPZCIMSA-N	0	0	301.324	-1.460	1	0		DAAFRN
[NH3+]CCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000040935307	183148823	/nfs/dbraw/zinc/14/88/23/183148823.db2.gz	PWGXSCXTWRNQPV-DJLDLDEBSA-N	0	0	317.273	-1.784	1	0		DAAFRN
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SC(=S)N(C)C	ZINC000045255516	183491567	/nfs/dbraw/zinc/49/15/67/183491567.db2.gz	RPNBGHNLLNTXOI-JDDHQFAOSA-N	0	0	324.424	-1.490	1	0		DAAFRN
CN(C)c1nc2c(ccn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000049031766	183703187	/nfs/dbraw/zinc/70/31/87/183703187.db2.gz	SNSRRFGLXRUTCB-HNBLOZHYSA-N	0	0	310.310	-1.598	1	0		DAAFRN
CN(C)c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl	ZINC000049014676	183701802	/nfs/dbraw/zinc/70/18/02/183701802.db2.gz	UTHRXPNPTDGSIL-PNHWDRBUSA-N	0	0	305.718	-1.426	1	0		DAAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)c2c(N)ncnc21	ZINC000049015002	183702050	/nfs/dbraw/zinc/70/20/50/183702050.db2.gz	RMZSYMXAGASGPU-HRHBAESBSA-N	0	0	308.294	-1.625	1	0		DAAFRN
CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000058590509	184123966	/nfs/dbraw/zinc/12/39/66/184123966.db2.gz	CUWUTXJWNAGRTL-YUMQZZPRSA-N	0	0	303.319	-2.684	1	0		DAAFRN
OC[C@H]1O[C@@H](OCCc2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095911716	560057895	/nfs/dbraw/zinc/05/78/95/560057895.db2.gz	DIGNKQFJIIKEBA-RKQHYHRCSA-N	0	0	300.307	-1.249	1	0	biogenic,in-vitro	DAAFRN
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@@]2(C)COC(=O)[C@@H]3O	ZINC000038329592	560085950	/nfs/dbraw/zinc/08/59/50/560085950.db2.gz	ZEUNGNSKSPFREL-JXQSBBJSSA-N	0	0	314.334	-1.248	1	0	biogenic,in-vitro	DAAFRN
COC(=O)C[C@@H](C[C@@H](C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000033832683	560088275	/nfs/dbraw/zinc/08/82/75/560088275.db2.gz	VYMPNVIBXBAUDP-GPUWSTGFSA-N	0	0	324.326	-2.495	1	0	biogenic,in-vitro	DAAFRN
CCCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013796771	560220460	/nfs/dbraw/zinc/22/04/60/560220460.db2.gz	UQGKLARJCHZHSS-QRIDJOKKSA-N	0	0	322.325	-1.446	1	0	in-vitro	DAAFRN
C/C=C/[C@H](O)[C@H](O)/C=C/C(=O)OC[C@@H](CO)[C@H](O)C(=O)OC	ZINC000014611274	560222948	/nfs/dbraw/zinc/22/29/48/560222948.db2.gz	OOPWNLISSIKRHD-POTWCRINSA-N	0	0	318.322	-1.474	1	0	in-vitro	DAAFRN
O=c1[nH]c2c([nH]1)n([C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c(=O)[nH]c2=O	ZINC000014687097	571719816	/nfs/dbraw/zinc/71/98/16/571719816.db2.gz	MFGPUMDDJCTHOI-UZJDFGQCSA-N	0	0	300.227	-3.682	1	0	endogenous,in-man	DAAFRN
O=c1[nH]c2c([nH]1)n([C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)c(=O)[nH]c2=O	ZINC000014687091	571719842	/nfs/dbraw/zinc/71/98/42/571719842.db2.gz	MFGPUMDDJCTHOI-WCHFOYDZSA-N	0	0	300.227	-3.270	1	0	endogenous,in-man	DAAFRN
CC(=O)OC[C@H]1O[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	ZINC000014714823	571721549	/nfs/dbraw/zinc/72/15/49/571721549.db2.gz	LFSNZQYOCQSGEL-GCHJQGSQSA-N	0	0	306.267	-1.509	1	0	endogenous,in-man	DAAFRN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050027193	571766484	/nfs/dbraw/zinc/76/64/84/571766484.db2.gz	MPZWMIIOPAPAKE-RQJHMYQMSA-N	0	0	303.319	-1.989	1	0	endogenous,in-man	DAAFRN
O=c1[nH]c2c([nH]1)n([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c(=O)[nH]c2=O	ZINC000140682730	571850682	/nfs/dbraw/zinc/85/06/82/571850682.db2.gz	MFGPUMDDJCTHOI-SAFLGMAISA-N	0	0	300.227	-3.682	1	0	endogenous,in-man	DAAFRN
NC(=[NH2+])NCCC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050026767	574414894	/nfs/dbraw/zinc/41/48/94/574414894.db2.gz	AKAHWGGIUSJNNM-NKWVEPMBSA-N	0	0	303.319	-1.989	1	0	endogenous,in-vitro	DAAFRN
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005493613	581094875	/nfs/dbraw/zinc/09/48/75/581094875.db2.gz	UQSFUQLWOVFBKX-FXFBJLSPSA-N	0	0	318.351	-1.427	1	0		DAAFRN
NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c2ncnc(N)c12	ZINC000036152344	581099018	/nfs/dbraw/zinc/09/90/18/581099018.db2.gz	DPZDEWLSXRKQCU-VBKWPLKRSA-N	0	0	311.273	-1.299	1	0		DAAFRN
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	ZINC000027415601	581099025	/nfs/dbraw/zinc/09/90/25/581099025.db2.gz	DPZDEWLSXRKQCU-ADVRJHOBSA-N	0	0	311.273	-1.299	1	0		DAAFRN
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095607039	185382652	/nfs/dbraw/zinc/38/26/52/185382652.db2.gz	UQSFUQLWOVFBKX-YCRWKWEJSA-N	0	0	318.351	-1.427	1	0		DAAFRN
COC(=O)[C@@H](C)C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)OC	ZINC000096902550	185390556	/nfs/dbraw/zinc/39/05/56/185390556.db2.gz	UYALNSFOJUOCGU-FXQIFTODSA-N	0	0	304.299	-1.355	1	0		DAAFRN
NSc1nc(N)nc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000048999683	190677246	/nfs/dbraw/zinc/67/72/46/190677246.db2.gz	CJLGKICMXLNQBD-IBNKKVAHSA-N	0	0	313.339	-1.409	1	0		DAAFRN
NSc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049000081	190677463	/nfs/dbraw/zinc/67/74/63/190677463.db2.gz	WAWUMWFWTUMWJT-BDXYJKHTSA-N	0	0	314.327	-2.014	1	0		DAAFRN
C[NH+](C)CCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000072107815	191038127	/nfs/dbraw/zinc/03/81/27/191038127.db2.gz	UDYMUFMZAJMZNS-BDAKNGLRSA-N	0	0	320.371	-1.264	1	0		DAAFRN
COC1=N[C@@H]2C(=NC(N)=NC2=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000072481931	191181573	/nfs/dbraw/zinc/18/15/73/191181573.db2.gz	ABWFJQMVEZSZKG-WGXSHNBSSA-N	0	0	313.270	-3.635	2	0		DAAFRN
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O	ZINC000003871040	181050590	/nfs/dbraw/zinc/05/05/90/181050590.db2.gz	MYNRELUCFAQMFC-QARKVSRYSA-N	0	0	320.309	-1.694	1	0		DAAFRN
CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	ZINC000003833806	181047958	/nfs/dbraw/zinc/04/79/58/181047958.db2.gz	MAHIOGAAEAWGLR-UTAYWCBXSA-N	0	0	305.243	-4.241	1	0	in-vivo	DAAFRN
[NH3+][C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CC[P@@](=O)([O-])O)[C@H]1O	ZINC000073278357	191300067	/nfs/dbraw/zinc/30/00/67/191300067.db2.gz	REPYPGXNEFJARW-ZOQUXTDFSA-N	0	0	321.226	-2.310	1	0		DAAFRN
Nc1nc2c(nnn2[C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(Cl)n1	ZINC000004984388	181184487	/nfs/dbraw/zinc/18/44/87/181184487.db2.gz	OGDHXDCHRQQLSX-PFFCINGUSA-N	0	0	300.706	-1.268	1	0		DAAFRN
O=C1N[C@H](O)CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005117709	181204810	/nfs/dbraw/zinc/20/48/10/181204810.db2.gz	WPXDIKKYRLAXPM-QWEIRQIHSA-N	0	0	300.271	-3.032	1	0		DAAFRN
O=c1c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc2[nH]ccn21	ZINC000005117646	181205136	/nfs/dbraw/zinc/20/51/36/181205136.db2.gz	XDYDCPMXJSLDSX-FCKMSMMTSA-N	0	0	307.266	-1.604	1	0		DAAFRN
CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1C(N)=O	ZINC000005166662	181212477	/nfs/dbraw/zinc/21/24/77/181212477.db2.gz	HHLPCDUTBGCJGS-RNJXMRFFSA-N	0	0	301.230	-1.620	1	0		DAAFRN
Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005486687	181248746	/nfs/dbraw/zinc/24/87/46/181248746.db2.gz	MHDPPLULTMGBSI-FULWYAMNSA-N	0	0	301.690	-1.327	1	0		DAAFRN
Nc1n[nH]c(=O)c2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005973816	181302766	/nfs/dbraw/zinc/30/27/66/181302766.db2.gz	SJIYHGBQUCNHKW-TZQXKBMNSA-N	0	0	316.701	-1.428	1	0		DAAFRN
C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	ZINC000006020092	181305998	/nfs/dbraw/zinc/30/59/98/181305998.db2.gz	DLZKEQQWXODGGZ-KWQFWETISA-N	0	0	309.322	-1.033	1	0		DAAFRN
COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO	ZINC000013825321	181903446	/nfs/dbraw/zinc/90/34/46/181903446.db2.gz	FCPZETADVJQVHV-UHFFFAOYSA-N	0	0	323.348	-1.113	1	0		DAAFRN
COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012406278	372777108	/nfs/dbraw/zinc/77/71/08/372777108.db2.gz	LPRNQMUKVDHCFX-XGFWRYKXSA-N	0	0	314.290	-1.314	1	0	endogenous,in-man	DAAFRN
Nc1nc2c(nnn2[C@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)c(Cl)n1	ZINC000016953910	182065488	/nfs/dbraw/zinc/06/54/88/182065488.db2.gz	OGDHXDCHRQQLSX-VEVTUDRCSA-N	0	0	300.706	-1.268	1	0		DAAFRN
CSc1nc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1	ZINC000016953133	182065537	/nfs/dbraw/zinc/06/55/37/182065537.db2.gz	TZLFZCHHZJNLME-HFXAWCPLSA-N	0	0	304.328	-2.075	1	0		DAAFRN
Nc1nc2c(nnn2[C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(Cl)n1	ZINC000016953911	182065688	/nfs/dbraw/zinc/06/56/88/182065688.db2.gz	OGDHXDCHRQQLSX-GFKUXRSRSA-N	0	0	300.706	-1.268	1	0		DAAFRN
CSc1nc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1	ZINC000017191012	182079502	/nfs/dbraw/zinc/07/95/02/182079502.db2.gz	TZLFZCHHZJNLME-FULWYAMNSA-N	0	0	304.328	-2.075	1	0		DAAFRN
Cc1cn([C@H]2C[C@@H]([NH3+])[C@@H](C(=O)NCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000017223646	182080426	/nfs/dbraw/zinc/08/04/26/182080426.db2.gz	LYQGRZZILQKUDK-BHNWBGBOSA-N	0	0	312.282	-2.339	1	0		DAAFRN
Cc1csc2c1[nH]c(=O)n([C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c2=O	ZINC000017259164	182081151	/nfs/dbraw/zinc/08/11/51/182081151.db2.gz	XAGOOXMHFHXUHD-ICQCTTRCSA-N	0	0	314.319	-1.329	1	0		DAAFRN
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012153190	373316405	/nfs/dbraw/zinc/31/64/05/373316405.db2.gz	ILRCGYURZSFMEG-PEBLQZBPSA-N	0	0	300.307	-1.249	1	0		DAAFRN
[NH3+][C@H](CO)[C@H]1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(=O)[O-]	ZINC000022788979	182334726	/nfs/dbraw/zinc/33/47/26/182334726.db2.gz	IOOVFQXJDCDSOE-MDZLAQPJSA-N	0	0	309.322	-1.535	1	0	in-vivo	DAAFRN
CCC[C@H]([NH3+])C(=O)N[C@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-]	ZINC000029410889	182564481	/nfs/dbraw/zinc/56/44/81/182564481.db2.gz	VPAYKVCGIALSKL-VFPASMGPSA-N	0	0	315.326	-1.471	1	0		DAAFRN
C[C@@H]1[C@H](O)C=C2[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@]21[C@@H](O)C(=O)O3	ZINC000038539391	183001535	/nfs/dbraw/zinc/00/15/35/183001535.db2.gz	HXUUMNXQBBQBOJ-RGUYXYRNSA-N	0	0	310.302	-1.106	1	0	biogenic,in-vitro	DAAFRN
CCOC(=O)N1[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)C[C@H]1CO	ZINC000040395023	183060697	/nfs/dbraw/zinc/06/06/97/183060697.db2.gz	STXVCOQKCBMRLN-IONOHQLYSA-N	0	0	317.273	-1.242	1	0		DAAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C1OCCO1	ZINC000040564919	183102810	/nfs/dbraw/zinc/10/28/10/183102810.db2.gz	WIZAHAAPTPUJFC-DJLDLDEBSA-N	0	0	300.267	-1.777	1	0		DAAFRN
CCn1c(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O	ZINC000102055620	193857946	/nfs/dbraw/zinc/85/79/46/193857946.db2.gz	OWBXVFHXUZEQTI-FCKMSMMTSA-N	0	0	311.298	-2.363	1	0		DAAFRN
COC(OC)c1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000040763260	183130551	/nfs/dbraw/zinc/13/05/51/183130551.db2.gz	UJZCIEXCPDHWGJ-YIZRAAEISA-N	0	0	302.283	-1.531	1	0		DAAFRN
CC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	ZINC000040933862	183149079	/nfs/dbraw/zinc/14/90/79/183149079.db2.gz	CDXXSGIGLKUTIE-RGDJUOJXSA-N	0	0	314.290	-1.227	1	0		DAAFRN
O=C1[C@H]2[C@@H](C(=O)N1CO)C1C=CC2[C@H]2C(=O)N(CO)C(=O)[C@H]21	ZINC000105418348	194103331	/nfs/dbraw/zinc/10/33/31/194103331.db2.gz	QSVYAVFXEIKNMM-WKYLOALWSA-N	0	0	306.274	-2.096	1	0		DAAFRN
Nc1nc2c(cc(Cl)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000049019993	183702115	/nfs/dbraw/zinc/70/21/15/183702115.db2.gz	FTECXQMVWOMEJW-CRKDRTNXSA-N	0	0	316.701	-1.428	1	0		DAAFRN
Cn1nc(N)c2nn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23	ZINC000049020379	183702172	/nfs/dbraw/zinc/70/21/72/183702172.db2.gz	QQTLSGPMECXWPS-LKBRSXORSA-N	0	0	321.297	-2.093	1	0		DAAFRN
Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049785326	183758915	/nfs/dbraw/zinc/75/89/15/183758915.db2.gz	ASOUJKHDWJZTCE-MWKIOEHESA-N	0	0	301.690	-1.327	1	0		DAAFRN
C[C@@H]1[C@@H](O)C[C@@]23O[C@@]4(O)C[C@@]12[C@@H](O)C(=O)OC[C@]3(C)[C@@]4(C)O	ZINC000070455174	560047593	/nfs/dbraw/zinc/04/75/93/560047593.db2.gz	YFNCTFTWXXUUMF-MZOXCQKPSA-N	0	0	314.334	-1.090	1	0	biogenic,in-vitro	DAAFRN
O=c1[nH]c2c([nH]c(=O)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000014687101	560224474	/nfs/dbraw/zinc/22/44/74/560224474.db2.gz	XRFDFDQNRIGZOW-AJFJRRQVSA-N	0	0	300.227	-3.682	1	0	in-vitro	DAAFRN
C[C@H]1C(=O)[C@@]2(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@@H]1C2	ZINC000014493338	571710614	/nfs/dbraw/zinc/71/06/14/571710614.db2.gz	PDFITCQLYDDVKZ-JZWCZNJQSA-N	0	0	316.350	-1.192	1	0	endogenous,in-man	DAAFRN
O=c1[nH]c2c([nH]1)n([C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c(=O)[nH]c2=O	ZINC000014687093	571719838	/nfs/dbraw/zinc/71/98/38/571719838.db2.gz	MFGPUMDDJCTHOI-AJFJRRQVSA-N	0	0	300.227	-3.270	1	0	endogenous,in-man	DAAFRN
NC(=[NH2+])NCCC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261332	574413902	/nfs/dbraw/zinc/41/39/02/574413902.db2.gz	AKAHWGGIUSJNNM-BQBZGAKWSA-N	0	0	303.319	-1.989	1	0	endogenous,in-vitro	DAAFRN
COc1cc(CO)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000040845614	574414831	/nfs/dbraw/zinc/41/48/31/574414831.db2.gz	SIMPNXWTAVEOTO-HPCHECBXSA-N	0	0	316.306	-1.634	1	0	endogenous,in-man	DAAFRN
NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c2ncnc(N)c12	ZINC000036152339	581099023	/nfs/dbraw/zinc/09/90/23/581099023.db2.gz	DPZDEWLSXRKQCU-FMRNTLLBSA-N	0	0	311.273	-1.299	1	0		DAAFRN
COc1nc(N)c(N[C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1C	ZINC000095562773	185379983	/nfs/dbraw/zinc/37/99/83/185379983.db2.gz	JIIKLRHHEVLBIC-XDFMIENOSA-N	0	0	302.287	-2.778	1	0		DAAFRN
C[C@]1(c2nc(C(N)=O)cs2)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1	ZINC000095578390	185380739	/nfs/dbraw/zinc/38/07/39/185380739.db2.gz	GQACKIQHMWHFCP-TYBYXUMUSA-N	0	0	302.308	-1.092	1	0		DAAFRN
CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	ZINC000096902958	185390464	/nfs/dbraw/zinc/39/04/64/185390464.db2.gz	CAJWTDLEPIFLOW-GUBZILKMSA-N	0	0	310.354	-1.364	1	0		DAAFRN
CC(=O)Nc1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000096900660	185390571	/nfs/dbraw/zinc/39/05/71/185390571.db2.gz	MUJQKPWRRZPWNI-DGTMBMJNSA-N	0	0	313.306	-1.176	1	0		DAAFRN
O=C(Oc1c[nH]c2ccccc12)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O	ZINC000085645545	290885928	/nfs/dbraw/zinc/88/59/28/290885928.db2.gz	AXVAXXMZKCVQQL-SFTQSGBHSA-N	0	0	308.266	-1.339	1	0	biogenic,in-vitro	DAAFRN
Cc1cc2[nH]c(=O)c(=O)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C	ZINC000095914855	290885271	/nfs/dbraw/zinc/88/52/71/290885271.db2.gz	SLOQSNHEHSCLGS-UPJWGTAASA-N	0	0	324.333	-1.618	1	0	biogenic,in-vitro	DAAFRN
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000003816983	181046872	/nfs/dbraw/zinc/04/68/72/181046872.db2.gz	MOIHLLGNDAAJQZ-NHULRPGXSA-N	0	0	309.326	-1.106	1	0		DAAFRN
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000004482151	181113040	/nfs/dbraw/zinc/11/30/40/181113040.db2.gz	HRDXGYQCVPZEJE-GCJQMDKQSA-N	0	0	322.115	-1.801	2	0		DAAFRN
Nc1nc(N)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000004878658	181167069	/nfs/dbraw/zinc/16/70/69/181167069.db2.gz	KGNGTSCIQCLKEH-DSYKXORRSA-N	0	0	304.259	-3.887	1	0	in-man	DAAFRN
NC(=O)CN1CCOCCOCCOCCOCCOCC1	ZINC000005004123	181188759	/nfs/dbraw/zinc/18/87/59/181188759.db2.gz	IDTAFJDKZFOCOY-UHFFFAOYSA-N	0	0	320.386	-1.130	3	0		DAAFRN
NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000005159181	181211587	/nfs/dbraw/zinc/21/15/87/181211587.db2.gz	FGIKBEHQPSXRFZ-CHWFTXMASA-N	0	0	304.324	-1.815	1	0		DAAFRN
NC(=O)CCN(O)[C@H]1CCC(=O)O[C@H](C(N)=O)CCNC1=O	ZINC000005413204	181240146	/nfs/dbraw/zinc/24/01/46/181240146.db2.gz	CKLKAIFISQKFTE-YUMQZZPRSA-N	0	0	316.314	-2.381	1	0		DAAFRN
O=c1[nH]cnc2c1[nH]c(=S)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005807389	181285949	/nfs/dbraw/zinc/28/59/49/181285949.db2.gz	NSOSGFJJXFKRDG-BDXYJKHTSA-N	0	0	300.296	-1.606	1	0		DAAFRN
CSc1c(C(N)=O)c2c(nc(N)[nH]c2=O)n1C[C@H](O)CO	ZINC000005890010	181293555	/nfs/dbraw/zinc/29/35/55/181293555.db2.gz	GYODIFZOPDQFLM-BYPYZUCNSA-N	0	0	313.339	-1.519	1	0		DAAFRN
COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-]	ZINC000005963134	181301749	/nfs/dbraw/zinc/30/17/49/181301749.db2.gz	UWKREYDWLMOEEQ-UGZBIMKRSA-N	0	0	315.326	-1.616	1	0		DAAFRN
NC(=O)CC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000017021483	182068256	/nfs/dbraw/zinc/06/82/56/182068256.db2.gz	SZFQYQMJPSTSHP-RULCWPDDSA-N	0	0	308.298	-1.707	1	0		DAAFRN
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	ZINC000018128910	182093855	/nfs/dbraw/zinc/09/38/55/182093855.db2.gz	LOSRKKCSRWGBII-JTFADIMSSA-N	0	0	310.266	-2.565	1	0		DAAFRN
CC(=O)N[C@H]1[C@@H](O)[C@H](c2nc(C(N)=O)cs2)O[C@@H]1CO	ZINC000026842822	182455184	/nfs/dbraw/zinc/45/51/84/182455184.db2.gz	FJUCDRWGPMQXKK-FNCVBFRFSA-N	0	0	301.324	-1.460	1	0		DAAFRN
CN(N)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000028864528	182542668	/nfs/dbraw/zinc/54/26/68/182542668.db2.gz	NFFGTXCRIHHQGF-KQYNXXCUSA-N	0	0	311.302	-2.670	1	0		DAAFRN
COC(OC)[C@@H]1O[C@@H](CO)[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	ZINC000031897607	182628394	/nfs/dbraw/zinc/62/83/94/182628394.db2.gz	LQORNWXDTZHUCA-QCLAVDOMSA-N	0	0	316.310	-1.874	1	0		DAAFRN
C[S@@](=O)c1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000038882332	183011849	/nfs/dbraw/zinc/01/18/49/183011849.db2.gz	YXZYBDDWOHPFBO-CBSVVXIJSA-N	0	0	313.339	-1.213	1	0		DAAFRN
NC(=O)c1c(COC2C(=O)C(=O)O[C@H]2[C@H](O)CO)no[n+]1[O-]	ZINC000040429465	183065994	/nfs/dbraw/zinc/06/59/94/183065994.db2.gz	NPXIFCWHRFGHJW-FBCQKBJTSA-N	0	0	317.210	-3.028	1	0		DAAFRN
CC(=O)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040933857	183149182	/nfs/dbraw/zinc/14/91/82/183149182.db2.gz	VXNVOYRAYBBNPE-LPUQOGTASA-N	0	0	314.290	-1.227	1	0		DAAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O	ZINC000043100741	183338364	/nfs/dbraw/zinc/33/83/64/183338364.db2.gz	QQVLEBJNJDLCJQ-KQYNXXCUSA-N	0	0	312.242	-1.764	1	0		DAAFRN
Cn1c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)n(C)c1=O	ZINC000049020673	183702232	/nfs/dbraw/zinc/70/22/32/183702232.db2.gz	QVJYWLRRZPETNA-FCKMSMMTSA-N	0	0	312.282	-2.955	1	0		DAAFRN
CN(C)c1ncnc2c(N[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc21	ZINC000049015085	183701782	/nfs/dbraw/zinc/70/17/82/183701782.db2.gz	MYNGPCLKYAHTLG-HPWZHBRHSA-N	0	0	322.325	-1.663	1	0		DAAFRN
CO[C@@H](C(=O)NCC(N)=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	ZINC000066156877	184393640	/nfs/dbraw/zinc/39/36/40/184393640.db2.gz	AVLHKXXFCITIMH-JXTMJACFSA-N	0	0	318.370	-1.712	1	0	in-vitro	DAAFRN
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@@]1(O)O[C@H](OC[C@]2(C)[C@@]1(C)O)[C@@H]3O	ZINC000095912005	560055082	/nfs/dbraw/zinc/05/50/82/560055082.db2.gz	DKGBXLFQVHZUEF-KSKSHXNCSA-N	0	0	316.350	-1.298	1	0	biogenic,in-vitro	DAAFRN
C[C@]1(O)C[C@H](O)[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@@]2(C)COC(=O)C3	ZINC000095912217	560057432	/nfs/dbraw/zinc/05/74/32/560057432.db2.gz	WBOZJIDVGOGODB-VSURQPOISA-N	0	0	314.334	-1.104	1	0	biogenic,in-vitro	DAAFRN
COC(=O)C[C@@H](C[C@H](C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000033832682	560088222	/nfs/dbraw/zinc/08/82/22/560088222.db2.gz	VYMPNVIBXBAUDP-HHUJUQMJSA-N	0	0	324.326	-2.495	1	0	biogenic,in-vitro	DAAFRN
COc1cc(CO)ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013481838	571702407	/nfs/dbraw/zinc/70/24/07/571702407.db2.gz	SIMPNXWTAVEOTO-ZSLBOAEBSA-N	0	0	316.306	-1.634	1	0	endogenous,in-man	DAAFRN
Nc1nc2c(c(=O)[nH]1)N(O)[C@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O	ZINC000008551749	574412905	/nfs/dbraw/zinc/41/29/05/574412905.db2.gz	XWORXFNMQCQKKK-XLGRDXQRSA-N	0	0	321.246	-4.522	1	0	endogenous,in-vitro	DAAFRN
C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005493618	581094852	/nfs/dbraw/zinc/09/48/52/581094852.db2.gz	UQSFUQLWOVFBKX-KHIDNNIESA-N	0	0	318.351	-1.427	1	0		DAAFRN
NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	ZINC000027415596	581099003	/nfs/dbraw/zinc/09/90/03/581099003.db2.gz	DPZDEWLSXRKQCU-NBFDCZBZSA-N	0	0	311.273	-1.299	1	0		DAAFRN
COc1nc(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1C	ZINC000095562774	185379910	/nfs/dbraw/zinc/37/99/10/185379910.db2.gz	JIIKLRHHEVLBIC-FPSVSHIKSA-N	0	0	302.287	-2.778	1	0		DAAFRN
Nc1ccn([C@@H]2O[C@@](CO)(n3ccnn3)[C@@H](O)[C@@H]2F)c(=O)n1	ZINC000096907161	185390853	/nfs/dbraw/zinc/39/08/53/185390853.db2.gz	WSXMWMJYQCGGIN-WYOJIJJFSA-N	0	0	312.261	-2.010	1	0		DAAFRN
O=C1NNC(=O)[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N1	ZINC000169323821	197741654	/nfs/dbraw/zinc/74/16/54/197741654.db2.gz	MEKVVFMFHIEVED-KTZFPWNASA-N	0	0	301.259	-4.192	1	0		DAAFRN
COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000059588126	290884951	/nfs/dbraw/zinc/88/49/51/290884951.db2.gz	SJBWDSQCMPAGHA-UJPOAAIJSA-N	0	0	302.279	-1.421	1	0	biogenic,in-vitro	DAAFRN
Nc1nc2c(sc(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	ZINC000003799787	181046107	/nfs/dbraw/zinc/04/61/07/181046107.db2.gz	BUPFRCZRKDMLQR-VPENINKCSA-N	0	0	300.296	-1.631	1	0		DAAFRN
Nc1nc2c(cc(Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000003811811	181046166	/nfs/dbraw/zinc/04/61/66/181046166.db2.gz	FTECXQMVWOMEJW-KQYNXXCUSA-N	0	0	316.701	-1.428	1	0		DAAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NC2CC2)[C@@H](O)[C@@H]1O	ZINC000003871042	181051145	/nfs/dbraw/zinc/05/11/45/181051145.db2.gz	MYNRELUCFAQMFC-NMSKTSORSA-N	0	0	320.309	-1.694	1	0		DAAFRN
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000004482152	181113012	/nfs/dbraw/zinc/11/30/12/181113012.db2.gz	HRDXGYQCVPZEJE-SKHQTKALSA-N	0	0	322.115	-1.801	2	0		DAAFRN
O=C1N[C@@H](O)CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005117708	181205061	/nfs/dbraw/zinc/20/50/61/181205061.db2.gz	WPXDIKKYRLAXPM-LCXRSGMBSA-N	0	0	300.271	-3.032	1	0		DAAFRN
CC(=O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005167548	181212354	/nfs/dbraw/zinc/21/23/54/181212354.db2.gz	GXBCTYRBTGLIQW-RKQHYHRCSA-N	0	0	314.290	-1.227	1	0	biogenic,in-vitro	DAAFRN
CC(C)[C@H]([NH3+])C(=O)N[C@@H]([C@H](O)C(=O)[O-])[C@@H]1CN2C(=O)C[C@@H]2O1	ZINC000005442523	181243661	/nfs/dbraw/zinc/24/36/61/181243661.db2.gz	LAYRWBLEHAAUDH-SVIHRKJBSA-N	0	0	315.326	-2.143	1	0	in-vitro	DAAFRN
Cc1csc2c1[nH]c(=O)n([C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)c2=O	ZINC000005504182	181250512	/nfs/dbraw/zinc/25/05/12/181250512.db2.gz	XAGOOXMHFHXUHD-IZCITBFLSA-N	0	0	314.319	-1.329	1	0		DAAFRN
CSc1c(C(N)=O)c2c(nc(N)[nH]c2=O)n1C[C@@H](O)CO	ZINC000005890024	181293910	/nfs/dbraw/zinc/29/39/10/181293910.db2.gz	GYODIFZOPDQFLM-SCSAIBSYSA-N	0	0	313.339	-1.519	1	0		DAAFRN
COC(OC)[C@H]1O[C@@H](CO)[C@@H](n2ccc(N)nc2=O)[C@@H]1O	ZINC000005923097	181296430	/nfs/dbraw/zinc/29/64/30/181296430.db2.gz	DBLIMSUPOMWVSQ-NORCUCSASA-N	0	0	301.299	-1.894	1	0		DAAFRN
CS(=O)(=O)Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000006019445	181306109	/nfs/dbraw/zinc/30/61/09/181306109.db2.gz	OFUBWGLTPMSHFG-DJLDLDEBSA-N	0	0	320.323	-2.278	1	0		DAAFRN
NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000006524201	181349834	/nfs/dbraw/zinc/34/98/34/181349834.db2.gz	JYPFLOBSMUJIPQ-FJGDRVTGSA-N	0	0	322.115	-1.644	1	0		DAAFRN
CCN(CC)C(=O)[C@H]1O[C@@H](C(=O)[O-])C[C@@H]([NH3+])[C@@H]1NC(C)=O	ZINC000006779416	181386778	/nfs/dbraw/zinc/38/67/78/181386778.db2.gz	BULFTXGJKXVMER-ZNSHCXBVSA-N	0	0	301.343	-1.071	1	0	in-vivo	DAAFRN
Nc1nc(N)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000257463036	203068290	/nfs/dbraw/zinc/06/82/90/203068290.db2.gz	KGNGTSCIQCLKEH-FWKNIVCOSA-N	0	0	304.259	-3.475	1	0	endogenous,in-man	DAAFRN
OC[C@@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000044699916	372803415	/nfs/dbraw/zinc/80/34/15/372803415.db2.gz	ILRCGYURZSFMEG-ZSLBOAEBSA-N	0	0	300.307	-1.249	1	0	biogenic,in-vitro	DAAFRN
CSc1nc2c(ncn2[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016953141	182065776	/nfs/dbraw/zinc/06/57/76/182065776.db2.gz	GBYNCABPYXTMHP-HUEBKHCJSA-N	0	0	314.323	-1.547	1	0		DAAFRN
CSc1nc(N)nc2c1nnn2[C@H]1C[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000017105346	182074686	/nfs/dbraw/zinc/07/46/86/182074686.db2.gz	FYUBOHSLQPXGKZ-IXROVEORSA-N	0	0	312.355	-1.200	1	0		DAAFRN
Cc1cn([C@@H]2C[C@H]([NH3+])[C@@H](C(=O)NCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000017223649	182080462	/nfs/dbraw/zinc/08/04/62/182080462.db2.gz	LYQGRZZILQKUDK-ZKWXMUAHSA-N	0	0	312.282	-2.339	1	0		DAAFRN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ccsc21	ZINC000017259149	182081057	/nfs/dbraw/zinc/08/10/57/182081057.db2.gz	BXHVEARKNSUHAO-QGOVLLJGSA-N	0	0	300.292	-1.637	1	0		DAAFRN
Cc1csc2c1[nH]c(=O)n([C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c2=O	ZINC000017259168	182081061	/nfs/dbraw/zinc/08/10/61/182081061.db2.gz	XAGOOXMHFHXUHD-GIDNPQMSSA-N	0	0	314.319	-1.329	1	0		DAAFRN
Cc1cn([C@@H]2O[C@H](CO)[C@H](n3cccn3)[C@@H]2O)c(=O)[nH]c1=O	ZINC000028005435	182503738	/nfs/dbraw/zinc/50/37/38/182503738.db2.gz	KCAFXBRTKGRNCU-FYLLDIAZSA-N	0	0	308.294	-1.467	1	0		DAAFRN
C[C@]1(CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	ZINC000038982741	183013226	/nfs/dbraw/zinc/01/32/26/183013226.db2.gz	UPHUHHDBYMGTMA-OTMMVIPVSA-N	0	0	308.294	-1.625	1	0		DAAFRN
C[NH+](C)C[C@H](Cn1ccc(N)nc1=O)OC[P@@](=O)([O-])O	ZINC000040475238	183074414	/nfs/dbraw/zinc/07/44/14/183074414.db2.gz	JBOOYKIWLXTTBA-MRVPVSSYSA-N	0	0	306.259	-1.093	1	0		DAAFRN
CC(=O)c1cc(O)cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000040933859	183148937	/nfs/dbraw/zinc/14/89/37/183148937.db2.gz	BJVICRMXLCEIEC-RGDJUOJXSA-N	0	0	314.290	-1.227	1	0		DAAFRN
[NH3+]CCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)[O-]	ZINC000040979761	183154543	/nfs/dbraw/zinc/15/45/43/183154543.db2.gz	HASQYEMOVKEDAX-UHFFFAOYSA-N	0	0	302.331	-2.061	1	0		DAAFRN
CCC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000040873064	183145609	/nfs/dbraw/zinc/14/56/09/183145609.db2.gz	RDDMMYIBMXQVKV-LBPRGKRZSA-N	0	0	318.370	-1.059	1	0		DAAFRN
COc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	ZINC000049785512	183758949	/nfs/dbraw/zinc/75/89/49/183758949.db2.gz	CMCXJHKNMVLWDH-VITAEQTISA-N	0	0	313.270	-2.678	1	0		DAAFRN
CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2nnc(C(N)=O)c2N)[C@H]1O	ZINC000064380887	184296015	/nfs/dbraw/zinc/29/60/15/184296015.db2.gz	JMQIUHJVNNFOLU-DZIGSVMLSA-N	0	0	319.343	-2.698	1	0		DAAFRN
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000001059717	303502885	/nfs/dbraw/zinc/50/28/85/303502885.db2.gz	HRDXGYQCVPZEJE-LENIQADQSA-N	0	0	322.115	-1.801	2	0		DAAFRN
COc1cc(=O)oc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1	ZINC000095914031	560056247	/nfs/dbraw/zinc/05/62/47/560056247.db2.gz	OQVZJGGNKYGQLT-GIVNFFOOSA-N	0	0	318.278	-2.035	1	0	biogenic,in-vitro	DAAFRN
NC1=[NH+][C@H](N)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C([O-])N1	ZINC000085541611	560071444	/nfs/dbraw/zinc/07/14/44/560071444.db2.gz	OJXJYCZNYLAJJN-TZEYXUSOSA-N	0	0	306.275	-5.099	1	0	biogenic,in-vitro	DAAFRN
CC(C)[C@H]([NH3+])C(=O)N[C@H]([C@H](O)C(=O)[O-])[C@@H]1CN2C(=O)C[C@@H]2O1	ZINC000005442520	560202128	/nfs/dbraw/zinc/20/21/28/560202128.db2.gz	LAYRWBLEHAAUDH-GUVHNANBSA-N	0	0	315.326	-2.143	1	0	in-vitro	DAAFRN
CC(C)[C@H]([NH3+])C(=O)N[C@H]([C@H](O)C(=O)[O-])[C@H]1CN2C(=O)C[C@@H]2O1	ZINC000005442521	560202138	/nfs/dbraw/zinc/20/21/38/560202138.db2.gz	LAYRWBLEHAAUDH-VUVUWQJZSA-N	0	0	315.326	-2.143	1	0	in-vitro	DAAFRN
CCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013547654	560219622	/nfs/dbraw/zinc/21/96/22/560219622.db2.gz	HHBDDEZLXDKDHK-ZRFIDHNTSA-N	0	0	323.309	-1.019	1	0	in-vitro	DAAFRN
C[C@@H]1C(=O)[C@@]2(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@@H]1C2	ZINC000014493341	571710599	/nfs/dbraw/zinc/71/05/99/571710599.db2.gz	PDFITCQLYDDVKZ-PTDLDXHFSA-N	0	0	316.350	-1.192	1	0	endogenous,in-man	DAAFRN
CC(=O)OC[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	ZINC000014714818	571720930	/nfs/dbraw/zinc/72/09/30/571720930.db2.gz	LFSNZQYOCQSGEL-KZZRWZIVSA-N	0	0	306.267	-1.509	1	0	endogenous,in-man	DAAFRN
CC(=O)OC[C@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	ZINC000014714820	571721625	/nfs/dbraw/zinc/72/16/25/571721625.db2.gz	LFSNZQYOCQSGEL-LDMBFOFVSA-N	0	0	306.267	-1.509	1	0	endogenous,in-man	DAAFRN
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050027219	574414916	/nfs/dbraw/zinc/41/49/16/574414916.db2.gz	MPZWMIIOPAPAKE-RNFRBKRXSA-N	0	0	303.319	-1.989	1	0	endogenous,in-man	DAAFRN
COc1nc(N)c(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1C	ZINC000095561549	185379869	/nfs/dbraw/zinc/37/98/69/185379869.db2.gz	JIIKLRHHEVLBIC-HCWSKCQFSA-N	0	0	302.287	-2.778	1	0		DAAFRN
C[C@@]1(c2nc(C(N)=O)cs2)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1	ZINC000095576753	185380878	/nfs/dbraw/zinc/38/08/78/185380878.db2.gz	GQACKIQHMWHFCP-ZQKCAKSSSA-N	0	0	302.308	-1.092	1	0		DAAFRN
CCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000081954228	192345130	/nfs/dbraw/zinc/34/51/30/192345130.db2.gz	HHBDDEZLXDKDHK-FAYBLGNRSA-N	0	0	323.309	-1.019	1	0	in-vitro	DAAFRN
N=c1[nH]c2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=S)[nH]1	ZINC000169319167	197740375	/nfs/dbraw/zinc/74/03/75/197740375.db2.gz	IKQIICJPFMJMHC-CMXUBSHPSA-N	0	0	300.315	-1.098	1	0		DAAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1c(=O)[nH]n(N)c2=N	ZINC000102905739	185425764	/nfs/dbraw/zinc/42/57/64/185425764.db2.gz	UATAXZFEGUYBRK-HHXMPLFPSA-N	0	0	312.286	-3.279	1	0		DAAFRN
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O	ZINC000048998292	190677082	/nfs/dbraw/zinc/67/70/82/190677082.db2.gz	QQVLEBJNJDLCJQ-CRKDRTNXSA-N	0	0	312.242	-1.764	1	0		DAAFRN
O=C1CCC(O)(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000095914807	290885926	/nfs/dbraw/zinc/88/59/26/290885926.db2.gz	BCPZXYWRQMEQAG-LBELIVKGSA-N	0	0	320.338	-1.933	1	0	biogenic,in-vitro	DAAFRN
CSc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000001670864	180886622	/nfs/dbraw/zinc/88/66/22/180886622.db2.gz	SQLCLIXUUBBOOP-KMPDEGCQSA-N	0	0	313.339	-1.258	1	0		DAAFRN
CC(C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](O)[C@H]1CN2C(=O)C[C@@H]2O1	ZINC000003824067	181046674	/nfs/dbraw/zinc/04/66/74/181046674.db2.gz	KGXPMPMWKPHJBD-OFPNECHXSA-N	0	0	315.326	-2.143	1	0		DAAFRN
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000004482150	181112555	/nfs/dbraw/zinc/11/25/55/181112555.db2.gz	HRDXGYQCVPZEJE-FJDLHZNMSA-N	0	0	322.115	-1.801	2	0		DAAFRN
NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005159179	181211978	/nfs/dbraw/zinc/21/19/78/181211978.db2.gz	FGIKBEHQPSXRFZ-GWOFURMSSA-N	0	0	304.324	-1.815	1	0		DAAFRN
CNC(=O)N1CCN(C(=O)NC)CCN(C(=O)NC)CC1	ZINC000005922488	181296806	/nfs/dbraw/zinc/29/68/06/181296806.db2.gz	HLGHYUOELXTGQD-UHFFFAOYSA-N	0	0	300.363	-1.076	1	0		DAAFRN
CCS(=O)(=O)CCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000006001348	181305163	/nfs/dbraw/zinc/30/51/63/181305163.db2.gz	QVQAXRBJFKOKAA-UHFFFAOYSA-N	0	0	300.340	-1.132	1	0		DAAFRN
CCNc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013755470	181890076	/nfs/dbraw/zinc/89/00/76/181890076.db2.gz	FHXATHZJDXWJNU-IOSLPCCCSA-N	0	0	310.314	-1.548	1	0		DAAFRN
CC(=O)N[C@H]1[C@H](C(=O)N(C)C)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]	ZINC000013778726	181895168	/nfs/dbraw/zinc/89/51/68/181895168.db2.gz	QYYCFCXQJFGQJQ-NBEYISGCSA-N	0	0	313.314	-2.202	1	0		DAAFRN
O=C1[C@H]2[C@@H](C(=O)N1CO)C1C=CC2[C@@H]2C(=O)N(CO)C(=O)[C@H]21	ZINC000016941244	182065004	/nfs/dbraw/zinc/06/50/04/182065004.db2.gz	QSVYAVFXEIKNMM-SVIIGIRWSA-N	0	0	306.274	-2.096	1	0		DAAFRN
CSc1nc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)n1C	ZINC000016953137	182065761	/nfs/dbraw/zinc/06/57/61/182065761.db2.gz	YHJJABWUPHGAQK-IOXZJONWSA-N	0	0	318.355	-2.065	1	0		DAAFRN
NC(=O)CC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000017021485	182068233	/nfs/dbraw/zinc/06/82/33/182068233.db2.gz	SZFQYQMJPSTSHP-ZGSSIYKOSA-N	0	0	308.298	-1.707	1	0		DAAFRN
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ccsc21	ZINC000017259153	182080737	/nfs/dbraw/zinc/08/07/37/182080737.db2.gz	BXHVEARKNSUHAO-JQCUSGDOSA-N	0	0	300.292	-1.637	1	0		DAAFRN
Nc1nc2c(ncn2CS(=O)(=O)C(CO)CO)c(=O)[nH]1	ZINC000028241710	182515607	/nfs/dbraw/zinc/51/56/07/182515607.db2.gz	DSFOTOCRHLKAHL-UHFFFAOYSA-N	0	0	303.300	-2.573	1	0		DAAFRN
O=c1cc(NCCO)c2nnn3c2n1[C@@H]1O[C@H](C3)[C@@H](O)[C@H]1O	ZINC000028527071	182526881	/nfs/dbraw/zinc/52/68/81/182526881.db2.gz	PQZSQQAPMDNGMO-XYHAGOFUSA-N	0	0	309.282	-2.370	1	0		DAAFRN
CCOc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000034268187	182731715	/nfs/dbraw/zinc/73/17/15/182731715.db2.gz	YZMNBCLMSGJHTI-POYYFJLXSA-N	0	0	311.298	-1.581	2	0		DAAFRN
CC[C@]1(CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	ZINC000039027289	183014246	/nfs/dbraw/zinc/01/42/46/183014246.db2.gz	VMTDADBHZQTNNM-RDBQEKCUSA-N	0	0	322.321	-1.235	1	0		DAAFRN
C[C@H]1O[C@@H](n2cc(C(=N)NO)c3c2nc[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000039026400	183014466	/nfs/dbraw/zinc/01/44/66/183014466.db2.gz	NETNJKPYUWVKEN-BFAGERDPSA-N	0	0	309.282	-1.332	1	0		DAAFRN
O=c1ccn([C@@H]2O[C@H](CN3CCOCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000040393045	183060815	/nfs/dbraw/zinc/06/08/15/183060815.db2.gz	LZYQLCIKQTYBER-HJQYOEGKSA-N	0	0	313.310	-2.512	1	0		DAAFRN
N=C(N)c1nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc[nH]c(=O)c12	ZINC000040465528	183071651	/nfs/dbraw/zinc/07/16/51/183071651.db2.gz	BRIJTDVVPHUDNA-VLNUOEPCSA-N	0	0	310.270	-2.573	1	0		DAAFRN
CC(C)[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](O)[C@H]1CN2C(=O)C[C@@H]2O1	ZINC000040498211	183082795	/nfs/dbraw/zinc/08/27/95/183082795.db2.gz	KGXPMPMWKPHJBD-JZFGAJAUSA-N	0	0	315.326	-2.143	1	0		DAAFRN
Nc1nc2c(ccn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c([S@@](N)=O)n1	ZINC000040639710	183113502	/nfs/dbraw/zinc/11/35/02/183113502.db2.gz	FXTHHMXZHMXUCV-XFLGUEMDSA-N	0	0	313.339	-1.365	1	0		DAAFRN
Nc1nc2c(ccn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c([S@](N)=O)n1	ZINC000040639708	183113745	/nfs/dbraw/zinc/11/37/45/183113745.db2.gz	FXTHHMXZHMXUCV-GSYBMHBFSA-N	0	0	313.339	-1.365	1	0		DAAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C1OCCO1	ZINC000040564917	183102802	/nfs/dbraw/zinc/10/28/02/183102802.db2.gz	WIZAHAAPTPUJFC-YIZRAAEISA-N	0	0	300.267	-1.777	1	0		DAAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C1OCCCO1	ZINC000040566145	183103645	/nfs/dbraw/zinc/10/36/45/183103645.db2.gz	MORBLZBNZZSSDL-AEJSXWLSSA-N	0	0	314.294	-1.387	1	0		DAAFRN
C=CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000040873068	183145580	/nfs/dbraw/zinc/14/55/80/183145580.db2.gz	VKVLYAMJRNDQHH-LBPRGKRZSA-N	0	0	315.370	-1.710	1	0		DAAFRN
Cc1cn2c(nc3c(ncn3[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2=O)[nH]1	ZINC000049032523	183703444	/nfs/dbraw/zinc/70/34/44/183703444.db2.gz	YYRYAERLJJQKDV-PPSWKLDYSA-N	0	0	321.293	-1.295	1	0		DAAFRN
CCNc1nc2c(ncnc2N)n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049054938	183707450	/nfs/dbraw/zinc/70/74/50/183707450.db2.gz	FHXATHZJDXWJNU-FCKMSMMTSA-N	0	0	310.314	-1.548	1	0		DAAFRN
CN(C)C(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049125872	183714188	/nfs/dbraw/zinc/71/41/88/183714188.db2.gz	IATMAQXWZNAXLV-MEUQOTJWSA-N	0	0	308.298	-1.884	1	0		DAAFRN
CC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049792371	183758892	/nfs/dbraw/zinc/75/88/92/183758892.db2.gz	SLLVJTURCPWLTP-PPSWKLDYSA-N	0	0	309.282	-1.604	1	0		DAAFRN
CC(C)[C@H]([NH3+])C(=O)N[C@@H]([C@H](O)C(=O)[O-])[C@H]1CN2C(=O)C[C@@H]2O1	ZINC000005442525	560202132	/nfs/dbraw/zinc/20/21/32/560202132.db2.gz	LAYRWBLEHAAUDH-WIAVHCEMSA-N	0	0	315.326	-2.143	1	0	in-vitro	DAAFRN
CCCCOC(=O)C[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014444628	571707332	/nfs/dbraw/zinc/70/73/32/571707332.db2.gz	YUPCLHHTUNDMAN-GXKVPUQJSA-N	0	0	322.354	-1.075	1	0	endogenous,in-man	DAAFRN
CCCCOC(=O)C[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014444630	571707361	/nfs/dbraw/zinc/70/73/61/571707361.db2.gz	YUPCLHHTUNDMAN-DHTWFYRLSA-N	0	0	322.354	-1.075	1	0	endogenous,in-man	DAAFRN
CCCCOC(=O)C[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014444624	571707372	/nfs/dbraw/zinc/70/73/72/571707372.db2.gz	YUPCLHHTUNDMAN-MBVKLORRSA-N	0	0	322.354	-1.075	1	0	endogenous,in-man	DAAFRN
O=c1[nH]c2c([nH]1)n([C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)c(=O)[nH]c2=O	ZINC000014687095	571719803	/nfs/dbraw/zinc/71/98/03/571719803.db2.gz	MFGPUMDDJCTHOI-MITLYWJASA-N	0	0	300.227	-3.682	1	0	endogenous,in-man	DAAFRN
COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015047808	571728903	/nfs/dbraw/zinc/72/89/03/571728903.db2.gz	SIMPNXWTAVEOTO-XGFWRYKXSA-N	0	0	316.306	-1.634	1	0	endogenous,in-man	DAAFRN
[NH3+]CCc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000031538968	571743151	/nfs/dbraw/zinc/74/31/51/571743151.db2.gz	AQKVISOBVPVACA-BYNIDDHOSA-N	0	0	313.306	-1.541	1	0	endogenous,in-man	DAAFRN
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050026766	571764833	/nfs/dbraw/zinc/76/48/33/571764833.db2.gz	MPZWMIIOPAPAKE-NKWVEPMBSA-N	0	0	303.319	-1.989	1	0	endogenous,in-vitro	DAAFRN
NC(=[NH2+])NCCC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261334	574413893	/nfs/dbraw/zinc/41/38/93/574413893.db2.gz	AKAHWGGIUSJNNM-RQJHMYQMSA-N	0	0	303.319	-1.989	1	0	endogenous,in-vitro	DAAFRN
NC(=[NH2+])NCCC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027221	574414897	/nfs/dbraw/zinc/41/48/97/574414897.db2.gz	AKAHWGGIUSJNNM-RNFRBKRXSA-N	0	0	303.319	-1.989	1	0	endogenous,in-vitro	DAAFRN
C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000049069112	581094857	/nfs/dbraw/zinc/09/48/57/581094857.db2.gz	UQSFUQLWOVFBKX-LTVFLDSHSA-N	0	0	318.351	-1.427	1	0		DAAFRN
NC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	ZINC000027415606	581098999	/nfs/dbraw/zinc/09/89/99/581098999.db2.gz	DPZDEWLSXRKQCU-GTPRZXKGSA-N	0	0	311.273	-1.299	1	0		DAAFRN
NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000095554260	185379794	/nfs/dbraw/zinc/37/97/94/185379794.db2.gz	FGIKBEHQPSXRFZ-VPOLOUISSA-N	0	0	304.324	-1.815	1	0		DAAFRN
C[C@H]1O[C@@H](n2cnc3c2nc(N)nc3[S@@](N)=O)[C@H](O)[C@@H]1O	ZINC000049112516	190678177	/nfs/dbraw/zinc/67/81/77/190678177.db2.gz	WRTXNEGYBLKACV-NLBKYYCYSA-N	0	0	314.327	-1.971	1	0		DAAFRN
C[NH2+]CCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000072108123	191037849	/nfs/dbraw/zinc/03/78/49/191037849.db2.gz	IBTOYYSZJZHGCM-BDAKNGLRSA-N	0	0	320.371	-1.217	1	0		DAAFRN
C[NH2+]CCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000072108828	191038396	/nfs/dbraw/zinc/03/83/96/191038396.db2.gz	IPFYTWFVOAJGJI-SFYZADRCSA-N	0	0	306.344	-1.607	1	0		DAAFRN
C[C@]12OC[C@](CO)(O[C@H]1n1cnc3c1nc(N)[nH]c3=O)[C@H]2O	ZINC000147211717	186038976	/nfs/dbraw/zinc/03/89/76/186038976.db2.gz	MIGBPNZAOXEJDS-SPFNVWMYSA-N	0	0	309.282	-1.889	1	0		DAAFRN
Cn1ccnc1-c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000150616371	186056550	/nfs/dbraw/zinc/05/65/50/186056550.db2.gz	LBTKTZHREVLEHD-IVZWLZJFSA-N	0	0	308.294	-1.422	1	0		DAAFRN
COC1=N[C@H]2C(=NC(N)=NC2=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000072481932	191181273	/nfs/dbraw/zinc/18/12/73/191181273.db2.gz	ABWFJQMVEZSZKG-RGOZPBHSSA-N	0	0	313.270	-3.635	2	0		DAAFRN
COC(OC)[C@H]1O[C@H](CO)[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	ZINC000001654720	180884674	/nfs/dbraw/zinc/88/46/74/180884674.db2.gz	LQORNWXDTZHUCA-IMSYWVGJSA-N	0	0	316.310	-1.874	1	0		DAAFRN
Nc1nc2c(ncn2C[C@@H](C[NH3+])OC[P@@](=O)([O-])O)c(N)n1	ZINC000003653405	181044204	/nfs/dbraw/zinc/04/42/04/181044204.db2.gz	FENFAHGXUBBCQN-RXMQYKEDSA-N	0	0	317.246	-1.530	1	0		DAAFRN
Nc1nc2c(ncn2C[C@H](C[NH3+])OC[P@@](=O)([O-])O)c(N)n1	ZINC000003653408	181044402	/nfs/dbraw/zinc/04/44/02/181044402.db2.gz	FENFAHGXUBBCQN-YFKPBYRVSA-N	0	0	317.246	-1.530	1	0		DAAFRN
NC(=O)c1ncn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1	ZINC000003924553	181058022	/nfs/dbraw/zinc/05/80/22/181058022.db2.gz	XNONLXYJUOPNLN-AFCXAGJDSA-N	0	0	323.287	-3.784	1	0		DAAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1[nH]c(=NN)nc2N	ZINC000073366576	191310170	/nfs/dbraw/zinc/31/01/70/191310170.db2.gz	ARNADOVVURXYMJ-GITKWUPZSA-N	0	0	311.302	-2.304	1	0		DAAFRN
CCOC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000005139806	181208994	/nfs/dbraw/zinc/20/89/94/181208994.db2.gz	IHTXJAFDKUQWOX-MCHASIABSA-N	0	0	309.282	-1.409	1	0		DAAFRN
CC(=O)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005167604	181212612	/nfs/dbraw/zinc/21/26/12/181212612.db2.gz	UEIZKRYEGCOJBJ-RKQHYHRCSA-N	0	0	314.290	-1.227	1	0	biogenic,in-vitro	DAAFRN
COC(OC)[C@@H]1O[C@@H](CO)[C@@H](n2ccc(N)nc2=O)[C@@H]1O	ZINC000005923099	181296816	/nfs/dbraw/zinc/29/68/16/181296816.db2.gz	DBLIMSUPOMWVSQ-QRYDPKPESA-N	0	0	301.299	-1.894	1	0		DAAFRN
CSc1nc(N)nc2c1nnn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000017105341	182075032	/nfs/dbraw/zinc/07/50/32/182075032.db2.gz	FYUBOHSLQPXGKZ-LRSZDJBLSA-N	0	0	312.355	-1.200	1	0		DAAFRN
Cn1nc(N)c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23	ZINC000026848646	182455700	/nfs/dbraw/zinc/45/57/00/182455700.db2.gz	QQTLSGPMECXWPS-BFAGERDPSA-N	0	0	321.297	-2.093	1	0		DAAFRN
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2n2cncn2)c(=O)[nH]c1=O	ZINC000028001063	182503685	/nfs/dbraw/zinc/50/36/85/182503685.db2.gz	ZKWBGZVKUJRYAY-TURQNECASA-N	0	0	309.282	-2.072	1	0		DAAFRN
O=c1cc(NCCCO)c2nnn3c2n1[C@@H]1O[C@H](C3)[C@@H](O)[C@H]1O	ZINC000028525846	182527394	/nfs/dbraw/zinc/52/73/94/182527394.db2.gz	SBCQCKRZQVTCCO-GDECHXLSSA-N	0	0	323.309	-1.980	1	0		DAAFRN
C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O	ZINC000028604440	182530832	/nfs/dbraw/zinc/53/08/32/182530832.db2.gz	YUSZFKPLFIQTGF-FDNSHYBFSA-N	0	0	304.299	-2.252	1	0	in-vitro	DAAFRN
COc1nc(Cl)c(C(N)=O)nc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000038983485	183013302	/nfs/dbraw/zinc/01/33/02/183013302.db2.gz	GOZNVUHTRUAJQP-DTKRFWQTSA-N	0	0	319.701	-1.609	1	0		DAAFRN
CCn1c(=O)n(C)c(=O)n([C@@H](Cc2ccccc2)C(N)=O)c1=O	ZINC000038844508	183011687	/nfs/dbraw/zinc/01/16/87/183011687.db2.gz	ACXXKDRWUSHFJW-NSHDSACASA-N	0	0	318.333	-1.002	1	0		DAAFRN
C[S@](=O)c1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000038882333	183012478	/nfs/dbraw/zinc/01/24/78/183012478.db2.gz	YXZYBDDWOHPFBO-PTRMEETDSA-N	0	0	313.339	-1.213	1	0		DAAFRN
CNC(=O)[C@H]1S[C@@H](n2cnc3c2ncnc3NC)[C@H](O)[C@@H]1O	ZINC000045391801	183503104	/nfs/dbraw/zinc/50/31/04/183503104.db2.gz	VTYLTHJPDKHLQM-FLNNQWSLSA-N	0	0	324.366	-1.050	1	0		DAAFRN
CCOc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049018295	183702330	/nfs/dbraw/zinc/70/23/30/183702330.db2.gz	NFMJXEMKAVCGPF-FCKMSMMTSA-N	0	0	311.298	-1.581	1	0		DAAFRN
CN(C)c1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1N(C)C	ZINC000049015373	183702347	/nfs/dbraw/zinc/70/23/47/183702347.db2.gz	FABRRNQZKYBEQH-VUXODMRMSA-N	0	0	314.342	-2.013	1	0		DAAFRN
CN(O)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000049020828	183702395	/nfs/dbraw/zinc/70/23/95/183702395.db2.gz	FHRQXRNSJPITKW-RMEKTUJTSA-N	0	0	311.298	-1.347	1	0		DAAFRN
NSc1nc(N)cc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049048061	183706157	/nfs/dbraw/zinc/70/61/57/183706157.db2.gz	SDAANJGOZDCUKS-MGUDNFKCSA-N	0	0	313.339	-1.409	1	0		DAAFRN
COC(=N)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000049050906	183706623	/nfs/dbraw/zinc/70/66/23/183706623.db2.gz	OPRYQXPPNHIJMC-LKBRSXORSA-N	0	0	324.297	-2.008	1	0		DAAFRN
CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000058583058	184123635	/nfs/dbraw/zinc/12/36/35/184123635.db2.gz	UYHHAZHYPGNKPQ-UWVGGRQHSA-N	0	0	315.374	-1.020	1	0		DAAFRN
NC(=O)c1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000059024801	184133633	/nfs/dbraw/zinc/13/36/33/184133633.db2.gz	MPKMHKPVIZKETF-QNSHHTMESA-N	0	0	305.294	-1.692	1	0		DAAFRN
C[C@@H]1C[C@@H](O)[C@@]23O[C@@]4(O)C[C@@]12[C@@H](O)C(=O)OC[C@]3(C)[C@@]4(C)O	ZINC000095912006	560055047	/nfs/dbraw/zinc/05/50/47/560055047.db2.gz	LNOLUEBMLIHVFB-MGPQNLIQSA-N	0	0	314.334	-1.090	1	0	biogenic,in-vitro	DAAFRN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000001549308	560182152	/nfs/dbraw/zinc/18/21/52/560182152.db2.gz	MPZWMIIOPAPAKE-BQBZGAKWSA-N	0	0	303.319	-1.989	1	0	endogenous,in-vitro	DAAFRN
O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O	ZINC000013551213	560219778	/nfs/dbraw/zinc/21/97/78/560219778.db2.gz	XNHKMZHWRNMFCU-HMUNZLOLSA-N	0	0	300.263	-1.651	1	0	in-vitro	DAAFRN
C[C@H]1O[C@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026389872	581094908	/nfs/dbraw/zinc/09/49/08/581094908.db2.gz	UQSFUQLWOVFBKX-FDMIMSKNSA-N	0	0	318.351	-1.427	1	0		DAAFRN