smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000017058369	304048558	/nfs/dbraw/zinc/04/85/58/304048558.db2.gz	DLYSCDMDBZFZGA-CBZSFBHOSA-N	-1	0	251.282	0.882	1	0		CCAFRM
O=C([O-])C(=O)CC[C@@H](O)CC[C@H](O)CCCCO	ZINC000095618157	571797621	/nfs/dbraw/zinc/79/76/21/571797621.db2.gz	OPPXDBWFRYVXHW-ZJUUUORDSA-N	-1	0	262.302	0.085	1	0	endogenous,in-man	CCAFRM
C[S@@](=O)c1ccccc1-c1ncc(C(=O)[O-])c(=O)[nH]1	ZINC000169334200	188659417	/nfs/dbraw/zinc/65/94/17/188659417.db2.gz	WXFCZUSUIIRLDF-LJQANCHMSA-N	-1	0	278.289	0.873	1	0		CCAFRM
CSc1ccc([C@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-])cc1	ZINC000006716628	170231862	/nfs/dbraw/zinc/23/18/62/170231862.db2.gz	RQOUOFBVJNREGV-UWVGGRQHSA-N	-1	0	293.281	0.879	1	0		CCAFRM
C[C@@H]1[N@H+](C)C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])[C@@]1(O)c1ccccc1	ZINC000013584701	170565741	/nfs/dbraw/zinc/56/57/41/170565741.db2.gz	PFNLLNAVKQDNCO-NFOTXUCKSA-N	-1	0	293.319	0.610	1	0		CCAFRM
O=C([O-])c1cnc2nc3c(cc2c1O)OC[C@@H]1CCCN31	ZINC000036472182	172637739	/nfs/dbraw/zinc/63/77/39/172637739.db2.gz	ATXAKUZQIIBBGW-ZETCQYMHSA-N	-1	0	287.275	0.983	1	0		CCAFRM
[NH3+][C@@H](CSc1cc(CC(=O)[O-])cc(O)c1O)C(=O)[O-]	ZINC000006091264	560205075	/nfs/dbraw/zinc/20/50/75/560205075.db2.gz	VXENIQYLJYCIHB-LURJTMIESA-N	-1	0	287.293	0.229	3	0	in-vitro	CCAFRM
O=c1[nH]c2cc(Cl)c(-n3cnnc3)cc2c(=O)n1[O-]	ZINC000026470050	581101444	/nfs/dbraw/zinc/10/14/44/581101444.db2.gz	NROYJBQQKRDBOW-UHFFFAOYSA-N	-1	0	279.643	0.574	1	0		CCAFRM
O=C([O-])[C@]1(O)C=C(c2ccsc2)[C@@H](O)[C@H](O)C1	ZINC000013648327	170572807	/nfs/dbraw/zinc/57/28/07/170572807.db2.gz	GBDBAYKVUXPELE-KKZNHRDASA-N	-1	0	256.279	0.073	1	0		CCAFRM
[NH3+][C@H](C[C@@H]1CCCC[C@@H]1CS(=O)(=O)[O-])C(=O)[O-]	ZINC000013650803	170573547	/nfs/dbraw/zinc/57/35/47/170573547.db2.gz	PTYISXRRIQWFCJ-DJLDLDEBSA-N	-1	0	265.331	0.483	1	0		CCAFRM
[NH3+][C@@](CCc1ccccc1O)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	ZINC000013777418	170592604	/nfs/dbraw/zinc/59/26/04/170592604.db2.gz	OVXQQSIGJVJRCS-PKFCDNJMSA-N	-1	0	279.292	0.828	1	0		CCAFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)CNC1=O	ZINC000071754183	574416570	/nfs/dbraw/zinc/41/65/70/574416570.db2.gz	OQGWCTLAPZOUAU-NSHDSACASA-N	-1	0	287.275	0.715	1	0	endogenous,in-vitro	CCAFRM
[NH3+][C@H](Cc1c(=O)[n-]oc1-c1nccs1)C(=O)[O-]	ZINC000013764865	581100997	/nfs/dbraw/zinc/10/09/97/581100997.db2.gz	QEGZVBVIVYRNHK-RXMQYKEDSA-N	-1	0	255.255	0.046	1	0		CCAFRM
[NH3+][C@@H](C[C@@H](CCC(=O)Nc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000095595310	185014608	/nfs/dbraw/zinc/01/46/08/185014608.db2.gz	XNKGBYZPORNNFG-KOLCDFICSA-N	-1	0	294.307	0.908	1	0		CCAFRM
CCN(CC)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000095598216	185015671	/nfs/dbraw/zinc/01/56/71/185015671.db2.gz	ZGOACODHVDVPFP-BDAKNGLRSA-N	-1	0	274.317	0.138	1	0		CCAFRM
Cc1ccc2c(c1)C[C@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])O2	ZINC000040763476	174397136	/nfs/dbraw/zinc/39/71/36/174397136.db2.gz	XZIRUUGQRABIIZ-ZANVPECISA-N	-1	0	265.265	0.555	1	0		CCAFRM
O=c1oc2cccnc2n1CCC[P@](=O)([O-])O	ZINC000072178443	176334577	/nfs/dbraw/zinc/33/45/77/176334577.db2.gz	UJMFMBAJNZEIEC-UHFFFAOYSA-N	-1	0	258.170	0.557	1	0		CCAFRM
CC[C@H](C)C(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069486839	574415875	/nfs/dbraw/zinc/41/58/75/574415875.db2.gz	DXPFJFMFPOVWAS-NKWVEPMBSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCC(=O)[O-])C1	ZINC000004632471	169991968	/nfs/dbraw/zinc/99/19/68/169991968.db2.gz	CMJHWUKNQLPVPV-JGVFFNPUSA-N	-1	0	275.268	0.379	1	0		CCAFRM
Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](OCC(=O)[O-])C1	ZINC000013860035	170605057	/nfs/dbraw/zinc/60/50/57/170605057.db2.gz	CMJHWUKNQLPVPV-HTQZYQBOSA-N	-1	0	275.268	0.379	1	0		CCAFRM
O=C([O-])[C@]1(O)C=C(OCc2cccs2)[C@@H](O)[C@H](O)C1	ZINC000045245386	175336492	/nfs/dbraw/zinc/33/64/92/175336492.db2.gz	CSDNNYWMDMQQHS-UBHAPETDSA-N	-1	0	286.305	0.090	1	0		CCAFRM
O=CN(O)CC[C@@H](c1ccncc1)[P@@](=O)([O-])O	ZINC000095584454	185012224	/nfs/dbraw/zinc/01/22/24/185012224.db2.gz	XOMNXQOJHOTAPH-VIFPVBQESA-N	-1	0	260.186	0.538	1	0		CCAFRM
C[P@@](=O)([O-])OC[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O1	ZINC000006519837	170208774	/nfs/dbraw/zinc/20/87/74/170208774.db2.gz	SUTNQSIFXLSINU-IONNQARKSA-N	-1	0	287.212	0.111	1	0		CCAFRM
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](OCC(=O)[O-])C1	ZINC000013860039	170604986	/nfs/dbraw/zinc/60/49/86/170604986.db2.gz	LTQZYVDQJCHOBT-JGVFFNPUSA-N	-1	0	277.284	0.603	1	0		CCAFRM
CC[C@H](C)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069486843	574415885	/nfs/dbraw/zinc/41/58/85/574415885.db2.gz	DXPFJFMFPOVWAS-BQBZGAKWSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(CO)cc2)[C@H]2CC[C@@H]1O2	ZINC000064512940	526336603	/nfs/dbraw/zinc/33/66/03/526336603.db2.gz	MWZISJBESXQLKB-MROQNXINSA-N	-1	0	291.303	0.996	1	0		CCAFRM
O=C([O-])c1c[nH]c2[nH]c(N3CCCC3)c(F)c(=O)c2c1=O	ZINC000028524266	171561787	/nfs/dbraw/zinc/56/17/87/171561787.db2.gz	IZQNVNZIVCRJJT-UHFFFAOYSA-N	-1	0	293.254	0.654	1	0		CCAFRM
COc1c(O)c(=O)oc2c(O)ccc(C(=O)[O-])c12	ZINC000014816119	560226507	/nfs/dbraw/zinc/22/65/07/560226507.db2.gz	ZWHGKGZEJKYFFJ-UHFFFAOYSA-N	-1	0	252.178	0.911	1	0	biogenic,in-vitro	CCAFRM
[NH3+][C@H](C[C@@H]1CC(C(=O)[O-])=NN1c1ccccc1)C(=O)[O-]	ZINC000096932423	185132241	/nfs/dbraw/zinc/13/22/41/185132241.db2.gz	CCLMIOJNRWMLFK-NXEZZACHSA-N	-1	0	277.280	0.508	1	0		CCAFRM
CO[P@](=O)([O-])OCCn1cnc2c1ncnc2N	ZINC000028766937	519094514	/nfs/dbraw/zinc/09/45/14/519094514.db2.gz	PAXWBNIQIGXNDY-UHFFFAOYSA-N	-1	0	273.189	0.172	1	0		CCAFRM
[NH3+][C@H](Cc1ccccc1CS(=O)(=O)[O-])C(=O)[O-]	ZINC000013650783	170573451	/nfs/dbraw/zinc/57/34/51/170573451.db2.gz	KCCQLGYTVYPXMW-SECBINFHSA-N	-1	0	259.283	0.029	1	0		CCAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@@H]13)O2	ZINC000012404540	304160331	/nfs/dbraw/zinc/16/03/31/304160331.db2.gz	SZDGAPWYJPRMQH-ZHSDAYTOSA-N	-1	0	263.293	0.796	1	0		CCAFRM
O=C([O-])[C@H]1Cc2cc3c(cc2[C@H](O)[C@@H]1CO)OCO3	ZINC000017290077	170731727	/nfs/dbraw/zinc/73/17/27/170731727.db2.gz	LVPGPUWXJZOKGE-SBMIAAHKSA-N	-1	0	266.249	0.314	1	0		CCAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cccnc3)[C@H](C)[C@H]12	ZINC000027988907	171542552	/nfs/dbraw/zinc/54/25/52/171542552.db2.gz	UVTMYGBYLAQDGQ-JTRYMVSWSA-N	-1	0	288.303	0.735	1	0		CCAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N)nc21	ZINC000026819120	171500214	/nfs/dbraw/zinc/50/02/14/171500214.db2.gz	JSCTUIZXQPFKET-UHFFFAOYSA-N	-1	0	251.217	0.836	1	0		CCAFRM
COc1ccc2c(c1)c(=O)n1nc(C(=O)[O-])cc1n2C	ZINC000027850066	171533714	/nfs/dbraw/zinc/53/37/14/171533714.db2.gz	PSFONZRWVJBXQH-UHFFFAOYSA-N	-1	0	273.248	0.893	1	0		CCAFRM
Nc1cc(CCC(=O)[O-])c(C[C@@H]([NH3+])C(=O)[O-])cc1Cl	ZINC000072123430	176320020	/nfs/dbraw/zinc/32/00/20/176320020.db2.gz	YNUDJQISHJDEAI-SNVBAGLBSA-N	-1	0	286.715	0.894	1	0		CCAFRM
[NH3+][C@H](C(=O)[O-])[C@@H]1[C@@H](COCc2ccccc2)[C@@H]1C(=O)[O-]	ZINC000001493468	169709268	/nfs/dbraw/zinc/70/92/68/169709268.db2.gz	GICRWRFUJHCMKE-WYUUTHIRSA-N	-1	0	279.292	0.562	1	0		CCAFRM
Nn1c(=O)c2ccccc2nc1SCC(=O)[O-]	ZINC000001861404	169760787	/nfs/dbraw/zinc/76/07/87/169760787.db2.gz	PGHOVBQBPUXHNE-UHFFFAOYSA-N	-1	0	251.267	0.287	1	0		CCAFRM
C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)[O-]	ZINC000012504507	170491156	/nfs/dbraw/zinc/49/11/56/170491156.db2.gz	CWLWBMWELZSMPG-IWSPIJDZSA-N	-1	0	276.285	0.486	1	0	in-vivo	CCAFRM
[NH3+][C@H](C[C@@H]1CCC[C@@H](CS(=O)(=O)[O-])C1)C(=O)[O-]	ZINC000013650807	170573801	/nfs/dbraw/zinc/57/38/01/170573801.db2.gz	NOXBXHNTCUPENY-IWSPIJDZSA-N	-1	0	265.331	0.483	1	0		CCAFRM
O=C([O-])[C@H]1[C@@H](C(=O)NC(=O)N2CCCCC2)[C@H]2CC[C@@H]1O2	ZINC000028820174	171576281	/nfs/dbraw/zinc/57/62/81/171576281.db2.gz	XBKWFOAGOILNRE-VPOLOUISSA-N	-1	0	296.323	0.587	1	0		CCAFRM
Nc1cc(CCC(=O)[O-])c(C[C@H]([NH3+])C(=O)[O-])cc1Cl	ZINC000072123429	176319945	/nfs/dbraw/zinc/31/99/45/176319945.db2.gz	YNUDJQISHJDEAI-JTQLQIEISA-N	-1	0	286.715	0.894	1	0		CCAFRM
[NH3+][C@H](Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487648	574416165	/nfs/dbraw/zinc/41/61/65/574416165.db2.gz	SYDAAZGJLGWKHB-SNVBAGLBSA-N	-1	0	294.307	0.823	1	0	endogenous,in-vitro	CCAFRM
Cc1cn(Cc2ccc(CCC(=O)[O-])cc2)c(=O)[nH]c1=O	ZINC000028471594	171559742	/nfs/dbraw/zinc/55/97/42/171559742.db2.gz	TYIOMEAAOWXKBF-UHFFFAOYSA-N	-1	0	288.303	0.911	1	0		CCAFRM
[NH3+][C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000029346692	171595109	/nfs/dbraw/zinc/59/51/09/171595109.db2.gz	ZEJBNYIGZQGHHH-KOLCDFICSA-N	-1	0	292.291	0.221	1	0		CCAFRM
[NH3+][C@@H](CCSCCCCC(=O)[O-])c1nnn[n-]1	ZINC000096928969	185131736	/nfs/dbraw/zinc/13/17/36/185131736.db2.gz	FHOHIVBQPWFIKT-ZETCQYMHSA-N	-1	0	259.335	0.578	1	0		CCAFRM
O=c1ncc(CS(=O)(=O)[O-])c(NCc2ccccc2)[nH]1	ZINC000084705992	178918072	/nfs/dbraw/zinc/91/80/72/178918072.db2.gz	SMOSQBWPIHHMMF-UHFFFAOYSA-N	-1	0	295.320	0.770	1	0		CCAFRM
COc1ccc(C(=O)C[C@H](O)S(=O)(=O)[O-])cc1	ZINC000098083753	185684072	/nfs/dbraw/zinc/68/40/72/185684072.db2.gz	ZTFPXLUXPUFBMU-SNVBAGLBSA-N	-1	0	260.267	0.474	1	0		CCAFRM
O=C([O-])CNC(=O)[C@H](CNO)Cc1ccccc1	ZINC000040504261	174301083	/nfs/dbraw/zinc/30/10/83/174301083.db2.gz	QOADSNONWUTGMU-JTQLQIEISA-N	-1	0	252.270	0.025	1	0		CCAFRM
[NH3+][C@H](CCSCSCCC(=O)[O-])C(=O)[O-]	ZINC000040834196	174417064	/nfs/dbraw/zinc/41/70/64/174417064.db2.gz	SUSVSXUAWISUTB-ZCFIWIBFSA-N	-1	0	253.345	0.687	1	0		CCAFRM
COc1ccc(C(=O)c2cnc3c(=O)nc(N)nc-3[n-]2)cc1	ZINC000072177774	176334232	/nfs/dbraw/zinc/33/42/32/176334232.db2.gz	GEPYFJHDQZCFQC-UHFFFAOYSA-N	-1	0	297.274	0.535	1	0		CCAFRM
[NH3+][C@@H](CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000069486557	574415777	/nfs/dbraw/zinc/41/57/77/574415777.db2.gz	QRAIXMOWAGNJLI-VIFPVBQESA-N	-1	0	280.280	0.432	1	0	endogenous,in-vitro	CCAFRM
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069488280	574416327	/nfs/dbraw/zinc/41/63/27/574416327.db2.gz	PQPZRHXABBLQHW-VIFPVBQESA-N	-1	0	296.279	0.138	1	0	endogenous,in-vitro	CCAFRM
O=CN(O)CC[C@H](c1cccnc1)[P@@](=O)([O-])O	ZINC000095585276	185012260	/nfs/dbraw/zinc/01/22/60/185012260.db2.gz	CVCNQONUMOHOGB-SECBINFHSA-N	-1	0	260.186	0.538	1	0		CCAFRM
O=C([O-])C(=O)CC[C@H](O)CC[C@H](O)CCCCO	ZINC000095618159	571797478	/nfs/dbraw/zinc/79/74/78/571797478.db2.gz	OPPXDBWFRYVXHW-NXEZZACHSA-N	-1	0	262.302	0.085	1	0	endogenous,in-man	CCAFRM
CC(C)[C@H]1CC[C@]2(C)C[C@H](O)C(C(=O)[O-])=C[C@H](O)[C@@]12O	ZINC000095914931	290813011	/nfs/dbraw/zinc/81/30/11/290813011.db2.gz	OOLTYBWQVKVCOH-NUNXZZDCSA-N	-1	0	284.352	0.926	1	0	biogenic,in-vitro	CCAFRM
CC(=O)S[C@@H](C)C(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000027875272	171535683	/nfs/dbraw/zinc/53/56/83/171535683.db2.gz	HIGBHUAJENOKGJ-FSPLSTOPSA-N	-1	0	263.340	0.641	1	0		CCAFRM
CC[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC(C)=O)C[C@@H]12	ZINC000013368780	560215108	/nfs/dbraw/zinc/21/51/08/560215108.db2.gz	MHSNTZYKSLYGOM-BDAKNGLRSA-N	-1	0	298.364	0.793	1	0	in-vitro	CCAFRM
[NH3+][C@@H](CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069486580	574415809	/nfs/dbraw/zinc/41/58/09/574415809.db2.gz	ZDNSXTMLSSYRFO-VIFPVBQESA-N	-1	0	296.279	0.138	1	0	endogenous,in-vitro	CCAFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)CNC1=O	ZINC000071754194	574416590	/nfs/dbraw/zinc/41/65/90/574416590.db2.gz	OQGWCTLAPZOUAU-LLVKDONJSA-N	-1	0	287.275	0.715	1	0	endogenous,in-vitro	CCAFRM
CCOC(=O)CC(=O)Nc1cc(C(=O)[O-])ccc1O	ZINC000072110817	176317887	/nfs/dbraw/zinc/31/78/87/176317887.db2.gz	IXJGKSSFCBBNFS-UHFFFAOYSA-N	-1	0	267.237	0.982	1	0		CCAFRM
CC[C@@H](C)[C@@H](Nc1nc(N)[nH]c(=O)c1N=O)C(=O)[O-]	ZINC000095559616	185009779	/nfs/dbraw/zinc/00/97/79/185009779.db2.gz	WERMMMRUPJZCHM-RFZPGFLSSA-N	-1	0	269.261	0.661	1	0		CCAFRM
COc1cc(CCc2cc(=O)c(O)n[n-]2)cc(OC)c1	ZINC000095589786	185013750	/nfs/dbraw/zinc/01/37/50/185013750.db2.gz	ZDHDWGYWUPEHEN-UHFFFAOYSA-N	-1	0	276.292	0.866	1	0		CCAFRM
O=C([O-])CC1SC(C=C2NC(=O)CS2)=NC1=O	ZINC000095601070	185015566	/nfs/dbraw/zinc/01/55/66/185015566.db2.gz	CXEUXJKJZCVBPJ-QHHAFSJGSA-N	-1	0	272.307	0.637	1	0		CCAFRM
O=C([O-])[C@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1	ZINC000013401169	304210626	/nfs/dbraw/zinc/21/06/26/304210626.db2.gz	BNUDSGMYXYNNMY-AVPPRXQKSA-N	-1	0	285.296	0.919	1	0		CCAFRM
CCCc1nc2c(nc1C)C(N)=NS(=O)(=O)[N-]2	ZINC000027323382	171513225	/nfs/dbraw/zinc/51/32/25/171513225.db2.gz	SIOYIIKXETYWMW-UHFFFAOYSA-N	-1	0	255.303	0.113	1	0		CCAFRM
[NH3+][C@@H](CCSCCSCC(=O)[O-])C(=O)[O-]	ZINC000036185113	172501536	/nfs/dbraw/zinc/50/15/36/172501536.db2.gz	GLHASHYRALJEQT-LURJTMIESA-N	-1	0	253.345	0.339	1	0		CCAFRM
COc1cccc2cc(C(=O)NCC(=O)[O-])c(=O)oc21	ZINC000039173280	174164797	/nfs/dbraw/zinc/16/47/97/174164797.db2.gz	RGLOEDYIPSPAKP-UHFFFAOYSA-N	-1	0	277.232	0.616	1	0		CCAFRM
[NH3+][C@H](CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069486578	574415765	/nfs/dbraw/zinc/41/57/65/574415765.db2.gz	ZDNSXTMLSSYRFO-SECBINFHSA-N	-1	0	296.279	0.138	1	0	endogenous,in-vitro	CCAFRM
CSCC[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487539	574416101	/nfs/dbraw/zinc/41/61/01/574416101.db2.gz	VWBVWOQXKIKNBS-LURJTMIESA-N	-1	0	278.330	0.333	1	0	endogenous,in-vitro	CCAFRM
O=C([O-])c1cc(=O)[nH]c2c1cnn2Cc1ccncc1	ZINC000095584684	185012757	/nfs/dbraw/zinc/01/27/57/185012757.db2.gz	HBUBGMUPKOEKAZ-UHFFFAOYSA-N	-1	0	270.248	0.866	1	0		CCAFRM
[NH3+][C@@H](CCC(=O)N[C@H](CC(=O)[O-])c1ccccc1)C(=O)[O-]	ZINC000015261563	290816151	/nfs/dbraw/zinc/81/61/51/290816151.db2.gz	IDPGQVFKQDLMJA-WDEREUQCSA-N	-1	0	294.307	0.511	1	0	endogenous,in-man	CCAFRM
O=C([O-])C(=O)Nc1cccnc1C(=O)Nc1nccs1	ZINC000028333858	171556644	/nfs/dbraw/zinc/55/66/44/171556644.db2.gz	NQKAGAYCCFOHLN-UHFFFAOYSA-N	-1	0	292.276	0.814	1	0		CCAFRM
COc1ccc(NC(=O)[C@@H](O)CC(=O)[O-])cc1OC	ZINC000040834395	174417034	/nfs/dbraw/zinc/41/70/34/174417034.db2.gz	IFCNVYBVZDLVHR-QMMMGPOBSA-N	-1	0	269.253	0.478	1	0		CCAFRM
CC(C)(CC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)[O-]	ZINC000095557656	185009231	/nfs/dbraw/zinc/00/92/31/185009231.db2.gz	IXEOCZXAPMEZSB-LURJTMIESA-N	-1	0	266.206	0.663	1	0		CCAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@@H]13)O2	ZINC000013471486	348026367	/nfs/dbraw/zinc/02/63/67/348026367.db2.gz	YOOFQLMTHFOERW-ZHSDAYTOSA-N	-1	0	275.260	0.646	1	0		CCAFRM
O=c1[n-]c(=O)c(Cl)c(N2CCC(CCO)CC2)[nH]1	ZINC000014972702	134693185	/nfs/dbraw/zinc/69/31/85/134693185.db2.gz	RWWZYORFHGIOOC-UHFFFAOYSA-N	-1	0	273.720	0.315	1	0		CCAFRM
CC1(C)O[C@H](CO)[C@H](C(=O)[N-]OCc2ccccc2)O1	ZINC000027086513	171506962	/nfs/dbraw/zinc/50/69/62/171506962.db2.gz	XRQTZHXBTJFUNY-VXGBXAGGSA-N	-1	0	281.308	0.747	1	0		CCAFRM
CS(=O)(=O)Oc1coc2cc([O-])cc(O)c2c1=O	ZINC000049113821	525231301	/nfs/dbraw/zinc/23/13/01/525231301.db2.gz	XSRATBLHSNAGLF-UHFFFAOYSA-N	-1	0	272.234	0.543	1	0		CCAFRM
CS(=O)(=O)c1c([O-])c2ccc(Cl)cc2[nH]c1=O	ZINC000100743909	185723545	/nfs/dbraw/zinc/72/35/45/185723545.db2.gz	RXYFLTFUJULRTQ-VIFPVBQESA-N	-1	0	273.697	0.888	1	0		CCAFRM
O=C([O-])[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)NCc1cccnc1	ZINC000006079915	170174727	/nfs/dbraw/zinc/17/47/27/170174727.db2.gz	XDGFRUCYWYGAAJ-USZNOCQGSA-N	-1	0	276.292	0.576	1	0		CCAFRM
CNC(=O)c1nc(-c2cccc(-c3nn[nH]n3)c2)cnc1N	ZINC000038602583	174149348	/nfs/dbraw/zinc/14/93/48/174149348.db2.gz	PLUDSXLHMVRUKP-UHFFFAOYSA-N	-1	0	296.294	0.266	1	0	in-vitro	CCAFRM
Cc1cn(COCc2ccccc2)c(=O)n([O-])c1=O	ZINC000071319099	176122421	/nfs/dbraw/zinc/12/24/21/176122421.db2.gz	VXBAXPUKOLHPHN-UHFFFAOYSA-N	-1	0	262.265	0.730	1	0		CCAFRM
CC[C@H](C)[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487146	574416037	/nfs/dbraw/zinc/41/60/37/574416037.db2.gz	SEORUFKHRDTKBJ-RCOVLWMOSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(CO)cc2)[C@H]2CC[C@@H]1O2	ZINC000064512936	526293953	/nfs/dbraw/zinc/29/39/53/526293953.db2.gz	MWZISJBESXQLKB-VOAKCMCISA-N	-1	0	291.303	0.996	1	0		CCAFRM
C[C@]([NH3+])(CO[P@](=O)([O-])Oc1ccccc1)C(=O)[O-]	ZINC000013818280	560220511	/nfs/dbraw/zinc/22/05/11/560220511.db2.gz	GBCGDIQJCHNFKA-JTQLQIEISA-N	-1	0	275.197	0.984	1	0	in-vitro	CCAFRM
O=CN(O)CC[C@H](c1ccncc1)[P@@](=O)([O-])O	ZINC000095584453	185013166	/nfs/dbraw/zinc/01/31/66/185013166.db2.gz	XOMNXQOJHOTAPH-SECBINFHSA-N	-1	0	260.186	0.538	1	0		CCAFRM
CS(=O)(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)[O-]	ZINC000019677832	388792880	/nfs/dbraw/zinc/79/28/80/388792880.db2.gz	NFCHLPWQABZFAZ-GFCCVEGCSA-N	-1	0	294.332	0.939	1	0		CCAFRM
[NH3+][C@@H](CC1CCC(CS(=O)(=O)[O-])CC1)C(=O)[O-]	ZINC000013650810	170573977	/nfs/dbraw/zinc/57/39/77/170573977.db2.gz	GKNFZCHHJHCIHA-HACHORDNSA-N	-1	0	265.331	0.483	1	0		CCAFRM
C/C=C/COc1noc(C(=O)[O-])c1C[C@@H]([NH3+])C(=O)[O-]	ZINC000013835696	170603019	/nfs/dbraw/zinc/60/30/19/170603019.db2.gz	QEEZFCXLLBJPKX-TYWZFMJISA-N	-1	0	270.241	0.282	1	0		CCAFRM
CCOC(=O)c1nc[n-]c1C(=O)Nc1cccc(N)n1	ZINC000006016452	170168520	/nfs/dbraw/zinc/16/85/20/170168520.db2.gz	JNFCVAOQPPBTDD-UHFFFAOYSA-N	-1	0	275.268	0.816	3	0		CCAFRM
Nc1nccc2c1ncn2CCOC[P@@](=O)([O-])O	ZINC000006584871	170216446	/nfs/dbraw/zinc/21/64/46/170216446.db2.gz	PRWHNPYOOJZXAT-UHFFFAOYSA-N	-1	0	272.201	0.165	1	0		CCAFRM
Nc1cccc(CC[C@]([NH3+])(C(=O)[O-])[C@H]2C[C@@H]2C(=O)[O-])c1	ZINC000013777448	170592342	/nfs/dbraw/zinc/59/23/42/170592342.db2.gz	KPPSLUOLIRJBMU-COPLHBTASA-N	-1	0	278.308	0.704	1	0		CCAFRM
Cc1cccc2c1O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C2	ZINC000040762899	174397237	/nfs/dbraw/zinc/39/72/37/174397237.db2.gz	PNIVTBCLRKEGSD-ZANVPECISA-N	-1	0	265.265	0.555	1	0		CCAFRM
COC(=O)[C@H](O)[C@H]1OC(=O)C(c2ccccc2)=C1[O-]	ZINC000102257077	185773747	/nfs/dbraw/zinc/77/37/47/185773747.db2.gz	ZLUXBNJPETYGRI-MNOVXSKESA-N	-1	0	264.233	0.415	1	0		CCAFRM
O=C([O-])c1nc2c(=O)[nH]c3ccc(Cl)cc3n2n1	ZINC000013798623	170595180	/nfs/dbraw/zinc/59/51/80/170595180.db2.gz	PSJIEMUHDJTZSH-UHFFFAOYSA-N	-1	0	264.628	0.922	1	0		CCAFRM
CN1CN(CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C1=O	ZINC000040567776	174337971	/nfs/dbraw/zinc/33/79/71/174337971.db2.gz	AVLADXHKWVLEBF-NSHDSACASA-N	-1	0	291.307	0.123	1	0		CCAFRM
CC(C)(CC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)[O-]	ZINC000095557657	185009256	/nfs/dbraw/zinc/00/92/56/185009256.db2.gz	IXEOCZXAPMEZSB-ZCFIWIBFSA-N	-1	0	266.206	0.663	1	0		CCAFRM
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCOCC1	ZINC000169295848	188656360	/nfs/dbraw/zinc/65/63/60/188656360.db2.gz	WLYUHCLZBSNNLJ-ZRUFSTJUSA-N	-1	0	251.282	0.368	1	0		CCAFRM
C[C@@H](Sc1nc2ccccc2c(=O)n1N)C(=O)[O-]	ZINC000040862769	174425658	/nfs/dbraw/zinc/42/56/58/174425658.db2.gz	YUKFGRIPFDJCKB-ZCFIWIBFSA-N	-1	0	265.294	0.676	1	0		CCAFRM
CC[C@@H](C)C(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069486837	574415883	/nfs/dbraw/zinc/41/58/83/574415883.db2.gz	DXPFJFMFPOVWAS-RNFRBKRXSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069486840	574415865	/nfs/dbraw/zinc/41/58/65/574415865.db2.gz	DXPFJFMFPOVWAS-RQJHMYQMSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
Cc1cn([C@H]2C=C[C@@H](CC[P@@H](=O)[O-])O2)c(=O)[nH]c1=O	ZINC000049048341	518191389	/nfs/dbraw/zinc/19/13/89/518191389.db2.gz	BTZUUIDPLACBNH-DTWKUNHWSA-N	-1	0	286.224	0.156	1	0		CCAFRM
CSCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386598	574417607	/nfs/dbraw/zinc/41/76/07/574417607.db2.gz	XDSIRICMDCVRGZ-LURJTMIESA-N	-1	0	278.330	0.333	1	0	endogenous,in-vitro	CCAFRM
CCC(=O)N1CCC(n2cc(-c3nc(=O)o[n-]3)nn2)CC1	ZINC000040977637	174444869	/nfs/dbraw/zinc/44/48/69/174444869.db2.gz	HIQQNFFBMZUAEC-UHFFFAOYSA-N	-1	0	292.299	0.195	1	0		CCAFRM
O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccccn2)[C@H]2C=C[C@@H]1O2	ZINC000169355113	188661059	/nfs/dbraw/zinc/66/10/59/188661059.db2.gz	KPBSPXREIUMXDK-YKDSUIRESA-N	-1	0	260.249	0.674	1	0		CCAFRM
C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)O[C@H]12	ZINC000003965832	169926689	/nfs/dbraw/zinc/92/66/89/169926689.db2.gz	QLKIZMGEELKUMU-JFWOZONXSA-N	-1	0	255.270	0.524	1	0		CCAFRM
CC(=O)N[C@@H]1[C@@H](CCO)CC(C(=O)[O-])=C[C@H]1OC(C)C	ZINC000013860570	170605236	/nfs/dbraw/zinc/60/52/36/170605236.db2.gz	BFIKFELFDOOIHM-CYZMBNFOSA-N	-1	0	285.340	0.698	1	0		CCAFRM
O=C([O-])CNC(=O)[C@@H](CNO)Cc1ccccc1	ZINC000040504264	174301042	/nfs/dbraw/zinc/30/10/42/174301042.db2.gz	QOADSNONWUTGMU-SNVBAGLBSA-N	-1	0	252.270	0.025	1	0		CCAFRM
O=C([O-])C(=O)Nc1cc2ccccc2cc1C(O)O	ZINC000045285594	175353584	/nfs/dbraw/zinc/35/35/84/175353584.db2.gz	SZHNOCGHSINJTD-UHFFFAOYSA-N	-1	0	261.233	0.846	1	0		CCAFRM
O=C([O-])[C@@H]1CSC(CNC(=O)Cc2ccccc2)=N1	ZINC000084688287	178914880	/nfs/dbraw/zinc/91/48/80/178914880.db2.gz	DWGVKJUUAYFGSB-JTQLQIEISA-N	-1	0	278.333	0.944	1	0		CCAFRM
COn1cc(C(=O)[O-])c(=O)c2c3c(ccc21)OCC3	ZINC000169323408	188658130	/nfs/dbraw/zinc/65/81/30/188658130.db2.gz	KONMSWFLFJSHKH-UHFFFAOYSA-N	-1	0	261.233	0.693	1	0		CCAFRM
O=C([O-])CCCN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O	ZINC000013147199	304048538	/nfs/dbraw/zinc/04/85/38/304048538.db2.gz	FOHSNFBJZWGBMS-SWOGREBESA-N	-1	0	253.254	0.014	1	0		CCAFRM
Nc1ccc(S[C@H]2CC(=O)N2S(=O)(=O)[O-])cc1	ZINC000073163772	176457510	/nfs/dbraw/zinc/45/75/10/176457510.db2.gz	LGAMIQLJNVNQDJ-VIFPVBQESA-N	-1	0	274.323	0.722	1	0		CCAFRM
CCCOC[N-]c1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-]	ZINC000102806788	185792537	/nfs/dbraw/zinc/79/25/37/185792537.db2.gz	WIFOENSQXCSMOB-UHFFFAOYSA-N	-1	0	280.284	0.306	1	0		CCAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)N2CCCCC2)[C@H]2CC[C@@H]1O2	ZINC000005566872	170114217	/nfs/dbraw/zinc/11/42/17/170114217.db2.gz	ZTSWBUOMLFPBHY-RCWTZXSCSA-N	-1	0	253.298	0.877	1	0		CCAFRM
O=C([O-])[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]2OCc4ccccc4N2C(=O)[C@@H]13	ZINC000005999943	170166346	/nfs/dbraw/zinc/16/63/46/170166346.db2.gz	JAKDDXGVWGWOEV-DAEOAZLPSA-N	-1	0	299.282	0.914	1	0		CCAFRM
[NH3+][C@@H](C[C@H]1CCCC[C@@H]1CS(=O)(=O)[O-])C(=O)[O-]	ZINC000013650804	170573782	/nfs/dbraw/zinc/57/37/82/170573782.db2.gz	PTYISXRRIQWFCJ-HLTSFMKQSA-N	-1	0	265.331	0.483	1	0		CCAFRM
CCOC(=O)C(=O)c1c([O-])c(=O)[nH]c2ccccc21	ZINC000027558858	171521605	/nfs/dbraw/zinc/52/16/05/171521605.db2.gz	RFUKANYPDDQMMJ-UHFFFAOYSA-N	-1	0	261.233	0.980	1	0		CCAFRM
O=C([O-])[C@H]1CO[C@@H](c2ccc3c(c2)OCO3)[C@H]1CO	ZINC000035241592	172077808	/nfs/dbraw/zinc/07/78/08/172077808.db2.gz	XFNGNGFFQAOCIK-AUTRQRHGSA-N	-1	0	266.249	0.796	1	0		CCAFRM
CC(C)CC(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069486845	574415891	/nfs/dbraw/zinc/41/58/91/574415891.db2.gz	DXWGRZSPWQCRDI-SSDOTTSWSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
CC(C)(C)ONC(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000095594715	185013579	/nfs/dbraw/zinc/01/35/79/185013579.db2.gz	ZVLQXZKBRAEEDB-SFYZADRCSA-N	-1	0	290.316	0.116	1	0		CCAFRM
COC(=O)c1cc(O)c(OS(=O)(=O)[O-])c(OC)c1	ZINC000014775839	290813769	/nfs/dbraw/zinc/81/37/69/290813769.db2.gz	FLFYNJOGDVBBMN-UHFFFAOYSA-N	-1	0	278.238	0.369	1	0	biogenic,in-vitro	CCAFRM
Cn1c(=O)n(CC(=O)[O-])c(=O)c2cc(Cl)ccc21	ZINC000013649890	170573609	/nfs/dbraw/zinc/57/36/09/170573609.db2.gz	MUCNCXWSGWMHIY-UHFFFAOYSA-N	-1	0	268.656	0.438	1	0		CCAFRM
COc1cc2ncn(/C=C/C(=O)[O-])c(=O)c2cc1OC	ZINC000027429687	171517269	/nfs/dbraw/zinc/51/72/69/171517269.db2.gz	TXXSCYWXMVYLBS-ONEGZZNKSA-N	-1	0	276.248	0.969	1	0		CCAFRM
CSCCC(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386595	574417595	/nfs/dbraw/zinc/41/75/95/574417595.db2.gz	XDSIRICMDCVRGZ-ZCFIWIBFSA-N	-1	0	278.330	0.333	1	0	endogenous,in-vitro	CCAFRM
CC(C)C[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487303	574415997	/nfs/dbraw/zinc/41/59/97/574415997.db2.gz	JEBSEFLABWDZDK-ZETCQYMHSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
CC(C)C[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487301	574416005	/nfs/dbraw/zinc/41/60/05/574416005.db2.gz	JEBSEFLABWDZDK-SSDOTTSWSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
CC[C@H](C)[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487142	574416003	/nfs/dbraw/zinc/41/60/03/574416003.db2.gz	SEORUFKHRDTKBJ-IMTBSYHQSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
O=C([O-])[C@]1(O)C=C[C@@H](OCc2ccccc2F)[C@H](O)C1	ZINC000013531602	170559287	/nfs/dbraw/zinc/55/92/87/170559287.db2.gz	IVBPNGDTFDQFBH-BZPMIXESSA-N	-1	0	282.267	0.847	1	0		CCAFRM
O=C([O-])c1nc2c(=O)[nH]c3cc(Cl)ccc3n2n1	ZINC000013798620	170595063	/nfs/dbraw/zinc/59/50/63/170595063.db2.gz	SXHAPWQPTVAVFJ-UHFFFAOYSA-N	-1	0	264.628	0.922	1	0		CCAFRM
COc1ccc2c(c1)[C@H](O)[C@@H](CO)[C@@H](C(=O)[O-])C2	ZINC000017290091	170731791	/nfs/dbraw/zinc/73/17/91/170731791.db2.gz	KPCMTAWMDDCLHG-SRVKXCTJSA-N	-1	0	252.266	0.594	3	0		CCAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)O[C@@H]12	ZINC000026282260	171478770	/nfs/dbraw/zinc/47/87/70/171478770.db2.gz	QLKIZMGEELKUMU-KORWRZNCSA-N	-1	0	255.270	0.524	1	0		CCAFRM
CCCOC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1	ZINC000026667564	171495199	/nfs/dbraw/zinc/49/51/99/171495199.db2.gz	DAKYKBHULHRTKO-QIOHGKGESA-N	-1	0	273.310	0.579	1	0		CCAFRM
C[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)[O-]	ZINC000028756403	171572725	/nfs/dbraw/zinc/57/27/25/171572725.db2.gz	CJCDIFRAQZOMSE-YFKPBYRVSA-N	-1	0	257.198	0.045	1	0		CCAFRM
COC[C@](C)(CS(=O)(=O)[O-])N(Cl)Cl	ZINC000040900934	174429621	/nfs/dbraw/zinc/42/96/21/174429621.db2.gz	IAIZJYMOAXGPAD-RXMQYKEDSA-N	-1	0	252.119	0.889	1	0		CCAFRM
CC[C@@H](C)O[C@@H]1C[C@@H]2[C@@H]([C@@]2(F)C(=O)[O-])[C@]1([NH3+])C(=O)[O-]	ZINC000028455859	171558776	/nfs/dbraw/zinc/55/87/76/171558776.db2.gz	YRFCKKFOICLDQH-HAOLCACSSA-N	-1	0	275.276	0.395	1	0		CCAFRM
[NH3+][C@@H](C[C@H]1CCC[C@@H](CS(=O)(=O)[O-])C1)C(=O)[O-]	ZINC000013650808	518197610	/nfs/dbraw/zinc/19/76/10/518197610.db2.gz	NOXBXHNTCUPENY-YIZRAAEISA-N	-1	0	265.331	0.483	1	0		CCAFRM
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386604	574417599	/nfs/dbraw/zinc/41/75/99/574417599.db2.gz	HZCDPBDKPUCYLP-JTQLQIEISA-N	-1	0	294.307	0.823	1	0	endogenous,in-vitro	CCAFRM
CC1=C[C@]23[C@@H](COC(=O)[C@]2(O)CO)C(C(=O)[O-])=C[C@@H]3[C@H]1C	ZINC000006031853	170169856	/nfs/dbraw/zinc/16/98/56/170169856.db2.gz	FWDDYLWFBHUEKH-MNXJYESYSA-N	-1	0	294.303	0.106	1	0	in-vitro	CCAFRM
[NH3+][C@@](CCc1ccc(O)cc1)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	ZINC000013777424	170592499	/nfs/dbraw/zinc/59/24/99/170592499.db2.gz	HFCWVIFKXUURIK-COPLHBTASA-N	-1	0	279.292	0.828	1	0		CCAFRM
O=C([O-])C[NH2+][C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccccc2)C1	ZINC000027641043	171525836	/nfs/dbraw/zinc/52/58/36/171525836.db2.gz	CQQYIUGSCJZYDS-MNOVXSKESA-N	-1	0	292.291	0.029	1	0		CCAFRM
C[C@H](O)[C@@H](NC=C1N=C(c2ccccc2)OC1=O)C(=O)[O-]	ZINC000073369391	176469231	/nfs/dbraw/zinc/46/92/31/176469231.db2.gz	FUJUBHLWJLYYGY-HYVKJMSASA-N	-1	0	290.275	0.255	1	0		CCAFRM
O=C1CC[C@@H](Cc2ccc(O)c(OS(=O)(=O)[O-])c2)O1	ZINC000095617848	256744336	/nfs/dbraw/zinc/74/43/36/256744336.db2.gz	YAXFVDUJDAQPTJ-QMMMGPOBSA-N	-1	0	288.277	0.822	1	0	in-man	CCAFRM
CO[C@H]1CC[C@H]2C(=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1	ZINC000003813922	169913717	/nfs/dbraw/zinc/91/37/17/169913717.db2.gz	WLPISRNMTHYLTI-JKDICFIWSA-N	-1	0	281.308	0.362	1	0		CCAFRM
O=C([O-])C[C@H]1[C@H]2c3ccccc3C(=O)N2C[C@H](O)[C@@H]1O	ZINC000006003590	170167211	/nfs/dbraw/zinc/16/72/11/170167211.db2.gz	YHXBPVSAPMNQKR-YRRQLQLVSA-N	-1	0	277.276	0.010	1	0		CCAFRM
CCOC(=O)N1C(=O)[C@H](CC)[C@@H]1O[C@@H](C)C(=O)[O-]	ZINC000027635676	171525375	/nfs/dbraw/zinc/52/53/75/171525375.db2.gz	SKJWIXLEXUOOLQ-ZKWXMUAHSA-N	-1	0	259.258	0.827	1	0		CCAFRM
Cn1c2cc(-c3nnn[n-]3)nn2c(=O)c2ccccc21	ZINC000027860046	171534384	/nfs/dbraw/zinc/53/43/84/171534384.db2.gz	BPRAHYQMIWPONF-UHFFFAOYSA-N	-1	0	267.252	0.366	1	0		CCAFRM
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069488277	574416325	/nfs/dbraw/zinc/41/63/25/574416325.db2.gz	PQPZRHXABBLQHW-SECBINFHSA-N	-1	0	296.279	0.138	1	0	endogenous,in-vitro	CCAFRM
Cc1nn(-c2ccc(=O)n(CC(=O)[O-])n2)c(C)c1Cl	ZINC000103278614	185825219	/nfs/dbraw/zinc/82/52/19/185825219.db2.gz	AETGDOQOJMGXTM-UHFFFAOYSA-N	-1	0	282.687	0.784	1	0		CCAFRM
O=C([O-])CCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000017058371	304048527	/nfs/dbraw/zinc/04/85/27/304048527.db2.gz	DLYSCDMDBZFZGA-OEIWMXHLSA-N	-1	0	251.282	0.882	1	0		CCAFRM
Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)[O-])cc1C	ZINC000006995627	170260725	/nfs/dbraw/zinc/26/07/25/170260725.db2.gz	VNCUFMOZLWWFNH-WAYWQWQTSA-N	-1	0	276.292	0.999	3	0		CCAFRM
Cc1nc(NCc2cccnc2)cc(=O)n1CC(=O)[O-]	ZINC000026728391	171497242	/nfs/dbraw/zinc/49/72/42/171497242.db2.gz	IMVABTIMYCDGRF-UHFFFAOYSA-N	-1	0	274.280	0.643	1	0		CCAFRM
Cn1c2ccccc2n2c1ncc(-c1nnn[n-]1)c2=O	ZINC000027704894	171529270	/nfs/dbraw/zinc/52/92/70/171529270.db2.gz	OJNRHAZMLARVNA-UHFFFAOYSA-N	-1	0	267.252	0.366	1	0		CCAFRM
CO[C@H](C)c1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-]	ZINC000045338384	175360996	/nfs/dbraw/zinc/36/09/96/175360996.db2.gz	UMNSVIOUJLYJQI-XINAWCOVSA-N	-1	0	258.230	0.035	1	0		CCAFRM
Cc1cn(Cc2ccc(F)cc2)c(=O)n([O-])c1=O	ZINC000071329079	176123907	/nfs/dbraw/zinc/12/39/07/176123907.db2.gz	WNXPXVGZQYXXSL-UHFFFAOYSA-N	-1	0	250.229	0.743	1	0		CCAFRM
CC1(C)C(=O)N(CCS(=O)(=O)[O-])C(=O)N1Cl	ZINC000069058876	520240142	/nfs/dbraw/zinc/24/01/42/520240142.db2.gz	HZAPPJUSUPNMOQ-UHFFFAOYSA-N	-1	0	270.694	0.071	1	0		CCAFRM
C/C=C/SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261400	560094460	/nfs/dbraw/zinc/09/44/60/560094460.db2.gz	MUFSTXJBHAEIBT-JKUGOPFISA-N	-1	0	290.341	0.015	1	0	endogenous,in-man	CCAFRM
CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O	ZINC000095556642	185009266	/nfs/dbraw/zinc/00/92/66/185009266.db2.gz	ARFURVNNJFROKA-YNEHKIRRSA-N	-1	0	285.340	0.841	1	0		CCAFRM
Cc1c(C)c(C(=O)NCC(=O)[O-])c(O)c(C)c1O	ZINC000015118046	170658039	/nfs/dbraw/zinc/65/80/39/170658039.db2.gz	ULJYLPXPUBHEKO-UHFFFAOYSA-N	-1	0	253.254	0.837	1	0		CCAFRM
C[C@H](O)[C@H](NC=C1N=C(c2ccccc2)OC1=O)C(=O)[O-]	ZINC000034172363	171833791	/nfs/dbraw/zinc/83/37/91/171833791.db2.gz	FUJUBHLWJLYYGY-ZLNXOTNDSA-N	-1	0	290.275	0.255	1	0		CCAFRM
O=C([O-])C1N=C(Cc2ccc(F)cc2)NC(=O)C1=O	ZINC000049113460	526408537	/nfs/dbraw/zinc/40/85/37/526408537.db2.gz	AOEDATHTUPXYIO-UHFFFAOYSA-N	-1	0	264.212	0.904	1	0		CCAFRM
O=C(CC[P@@](=O)([O-])O)Nc1cccc(CO)c1	ZINC000096907992	185128631	/nfs/dbraw/zinc/12/86/31/185128631.db2.gz	CUFDSBWWDJZCNW-UHFFFAOYSA-N	-1	0	259.198	0.685	1	0		CCAFRM
CC[C@H](C)[C@H](Nc1nc(N)[nH]c(=O)c1N=O)C(=O)[O-]	ZINC000095559615	185009399	/nfs/dbraw/zinc/00/93/99/185009399.db2.gz	WERMMMRUPJZCHM-WHFBIAKZSA-N	-1	0	269.261	0.661	1	0		CCAFRM
O=CN(O)CC[C@@H](c1cccnc1)[P@@](=O)([O-])O	ZINC000095585277	185012679	/nfs/dbraw/zinc/01/26/79/185012679.db2.gz	CVCNQONUMOHOGB-VIFPVBQESA-N	-1	0	260.186	0.538	1	0		CCAFRM
COc1ccc(-c2c[n-]n3c2nc(=O)[nH]c3=O)cc1	ZINC000096928230	185131893	/nfs/dbraw/zinc/13/18/93/185131893.db2.gz	WGMSSBDKPDYBAK-UHFFFAOYSA-N	-1	0	258.237	0.799	1	0		CCAFRM
O=c1[nH]c2ccc(C[P@](=O)([O-])O)cc2[nH]c1=O	ZINC000040465321	174274402	/nfs/dbraw/zinc/27/44/02/174274402.db2.gz	FFPODHBZFXBNOB-UHFFFAOYSA-N	-1	0	256.154	0.719	1	0		CCAFRM
O=C(Nc1nnn[n-]1)c1cn2c(n1)COc1ccccc1-2	ZINC000040465147	174274484	/nfs/dbraw/zinc/27/44/84/174274484.db2.gz	BAVUWQOPJXSVNC-UHFFFAOYSA-N	-1	0	283.251	0.530	1	0		CCAFRM
COc1cc([C@@H](CO)OS(=O)(=O)[O-])ccc1O	ZINC000012496115	571694851	/nfs/dbraw/zinc/69/48/51/571694851.db2.gz	SBKADJXSGGTEPN-SECBINFHSA-N	-1	0	264.255	0.254	1	0	endogenous,world	CCAFRM
O=C1CN(c2cc(-c3ccc[nH]3)ccc2O)S(=O)(=O)[N-]1	ZINC000045373950	175365563	/nfs/dbraw/zinc/36/55/63/175365563.db2.gz	RSUVULGQJUHZHH-UHFFFAOYSA-N	-1	0	293.304	0.568	1	0		CCAFRM
Cc1ncc(CO)c([C@H]2N[C@@H](C(=O)[O-])CCS2)c1O	ZINC000072266792	176352775	/nfs/dbraw/zinc/35/27/75/176352775.db2.gz	ZLIAWSCQKUNLSI-KCJUWKMLSA-N	-1	0	284.337	0.766	1	0	in-man	CCAFRM
CCOC(=O)c1cnc2ccnn2c1NCC(=O)[O-]	ZINC000053151221	521576694	/nfs/dbraw/zinc/57/66/94/521576694.db2.gz	WOUJXQDEKUGVCD-UHFFFAOYSA-N	-1	0	264.241	0.403	1	0		CCAFRM
[NH3+][C@@H](Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069487633	574416125	/nfs/dbraw/zinc/41/61/25/574416125.db2.gz	ILSFZTPEMJPKFA-VIFPVBQESA-N	-1	0	280.280	0.432	1	0	endogenous,in-vitro	CCAFRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCOCC1	ZINC000138822614	187904595	/nfs/dbraw/zinc/90/45/95/187904595.db2.gz	WLYUHCLZBSNNLJ-VLEAKVRGSA-N	-1	0	251.282	0.368	1	0		CCAFRM
CC(C)OC1=C(C(N)=O)S(=O)(=O)c2ccc([O-])cc21	ZINC000013603801	170568471	/nfs/dbraw/zinc/56/84/71/170568471.db2.gz	QGYCEUXBOFEWKW-UHFFFAOYSA-N	-1	0	283.305	0.758	1	0		CCAFRM
O=C(NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])NC1CCCC1	ZINC000028820071	171576033	/nfs/dbraw/zinc/57/60/33/171576033.db2.gz	BOPCRBUUSJJDAY-RCWTZXSCSA-N	-1	0	296.323	0.633	1	0		CCAFRM
CCOC(=O)N1C(=O)[C@@H](CC)[C@@H]1O[C@@H](C)C(=O)[O-]	ZINC000040510620	174304503	/nfs/dbraw/zinc/30/45/03/174304503.db2.gz	SKJWIXLEXUOOLQ-OOZYFLPDSA-N	-1	0	259.258	0.827	1	0		CCAFRM
CC(=O)NC[C@@H](NC(=O)Oc1ccccc1)C(=O)[O-]	ZINC000042921821	174917193	/nfs/dbraw/zinc/91/71/93/174917193.db2.gz	YONSLXAUTCQXBM-SNVBAGLBSA-N	-1	0	266.253	0.364	1	0		CCAFRM
O=C([O-])C(=O)CC[C@H](O)CC[C@@H](O)CCCCO	ZINC000095618158	571797600	/nfs/dbraw/zinc/79/76/00/571797600.db2.gz	OPPXDBWFRYVXHW-VHSXEESVSA-N	-1	0	262.302	0.085	1	0	endogenous,in-man	CCAFRM
COP(=O)(OC)c1c2c(C)noc2c2ccoc2c1[O-]	ZINC000006483854	170204742	/nfs/dbraw/zinc/20/47/42/170204742.db2.gz	XKNUIBZYIZELAU-NSHDSACASA-N	-1	0	297.203	0.223	1	0		CCAFRM
CC[C@@H](C)C(=O)N1CC[C@H](OS(=O)(=O)[O-])C1	ZINC000026577781	171493218	/nfs/dbraw/zinc/49/32/18/171493218.db2.gz	HTRLURPGXQJQHJ-SFYZADRCSA-N	-1	0	251.304	0.453	1	0		CCAFRM
Cn1cnc2c1c1ccccc1n(CC(=O)[O-])c2=O	ZINC000027328603	171513628	/nfs/dbraw/zinc/51/36/28/171513628.db2.gz	VRQQFDLVMMJZDJ-UHFFFAOYSA-N	-1	0	257.249	0.973	1	0		CCAFRM
CC1(C)C(=O)N(CCCS(=O)(=O)[O-])C(=O)N1Cl	ZINC000069061716	520239598	/nfs/dbraw/zinc/23/95/98/520239598.db2.gz	MJHXIIVXSZJLNB-UHFFFAOYSA-N	-1	0	284.721	0.461	1	0		CCAFRM
CCc1cc(=O)oc2nc(C(=O)OC)[n-]c(=O)c12	ZINC000034605470	171845648	/nfs/dbraw/zinc/84/56/48/171845648.db2.gz	MJLAQPZDJNEMAT-UHFFFAOYSA-N	-1	0	250.210	0.225	1	0		CCAFRM
O=c1nc[n-]c2c1csc2[C@H]1C=C[C@@H](CO)O1	ZINC000040394617	174252580	/nfs/dbraw/zinc/25/25/80/174252580.db2.gz	RNSWTWRHLWMOJK-POYBYMJQSA-N	-1	0	250.279	0.973	1	0		CCAFRM
CC(C)(CC(=O)NCCS(=O)(=O)[O-])N(Cl)Cl	ZINC000043078617	174962476	/nfs/dbraw/zinc/96/24/76/174962476.db2.gz	YMOSSXNHKFPSDC-UHFFFAOYSA-N	-1	0	293.172	0.769	1	0		CCAFRM
C[C@@]([NH3+])(CO[P@](=O)([O-])Oc1ccccc1)C(=O)[O-]	ZINC000013818277	560220552	/nfs/dbraw/zinc/22/05/52/560220552.db2.gz	GBCGDIQJCHNFKA-SNVBAGLBSA-N	-1	0	275.197	0.984	1	0	in-vitro	CCAFRM
[NH3+][C@H](C[C@@H]1CC(C(=O)[O-])=NN1Cc1ccccc1)C(=O)[O-]	ZINC000096932427	185132022	/nfs/dbraw/zinc/13/20/22/185132022.db2.gz	BDUUITDMRZGWBJ-GHMZBOCLSA-N	-1	0	291.307	0.504	1	0		CCAFRM
CSCC[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487536	574416121	/nfs/dbraw/zinc/41/61/21/574416121.db2.gz	VWBVWOQXKIKNBS-ZCFIWIBFSA-N	-1	0	278.330	0.333	1	0	endogenous,in-vitro	CCAFRM
Nc1nc2nn(-c3cccc(C(=O)[O-])c3)nc2c(=O)[nH]1	ZINC000006535065	170211341	/nfs/dbraw/zinc/21/13/41/170211341.db2.gz	KNLLRZNGRRRPEW-UHFFFAOYSA-N	-1	0	272.224	0.197	1	0	in-vivo	CCAFRM
CC(C)C[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	ZINC000064527080	519770094	/nfs/dbraw/zinc/77/00/94/519770094.db2.gz	CZELEMCWPLFMJD-HHKYUTTNSA-N	-1	0	281.308	0.648	1	0		CCAFRM
COc1ccc(-c2cc3nc(=O)[nH]c(=O)n3[n-]2)cc1	ZINC000096928220	185132267	/nfs/dbraw/zinc/13/22/67/185132267.db2.gz	QYYKKPJYRKVOGM-UHFFFAOYSA-N	-1	0	258.237	0.799	1	0		CCAFRM
[NH3+][C@@H](C(=O)[O-])c1ccc(CC[P@@](=O)([O-])O)cc1	ZINC000013650432	170573555	/nfs/dbraw/zinc/57/35/55/170573555.db2.gz	IDPRDNFJHFCCHO-SECBINFHSA-N	-1	0	259.198	0.491	1	0		CCAFRM
CCCOc1noc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-]	ZINC000013835689	170602840	/nfs/dbraw/zinc/60/28/40/170602840.db2.gz	IPOZDTMLXZRXRN-LURJTMIESA-N	-1	0	258.230	0.116	1	0		CCAFRM
CCNC1=NS(=O)(=O)[N-]c2nc(CC)c(C)nc21	ZINC000027312813	171512664	/nfs/dbraw/zinc/51/26/64/171512664.db2.gz	STPQLMITEFXPSW-UHFFFAOYSA-N	-1	0	269.330	0.374	1	0		CCAFRM
O=C1C=CCN1c1cc2c(=O)n([O-])c(=O)[nH]c2cc1Cl	ZINC000034633886	171846650	/nfs/dbraw/zinc/84/66/50/171846650.db2.gz	RQKZZAXUTGSENZ-UHFFFAOYSA-N	-1	0	293.666	0.483	1	0		CCAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)N2CCSCC2)[C@H]2CC[C@@H]1O2	ZINC000064512638	526293582	/nfs/dbraw/zinc/29/35/82/526293582.db2.gz	RIWLEIVCGLTNGY-KATARQTJSA-N	-1	0	271.338	0.440	1	0		CCAFRM
O=CNc1ccccc1C(=O)C[C@H](NC=O)C(=O)[O-]	ZINC000013550521	560219807	/nfs/dbraw/zinc/21/98/07/560219807.db2.gz	HJGVXHZDLBNDRF-JTQLQIEISA-N	-1	0	264.237	0.027	1	0	in-vitro	CCAFRM
[NH3+][C@@H](C[C@@H](CCC(=O)N1CCCCC1)C(=O)[O-])C(=O)[O-]	ZINC000095595348	185013621	/nfs/dbraw/zinc/01/36/21/185013621.db2.gz	SQAQCKBLWJVQAX-ZJUUUORDSA-N	-1	0	286.328	0.282	1	0		CCAFRM
[NH3+][C@H](CCSCCCCC(=O)[O-])c1nnn[n-]1	ZINC000096928970	185132129	/nfs/dbraw/zinc/13/21/29/185132129.db2.gz	FHOHIVBQPWFIKT-SSDOTTSWSA-N	-1	0	259.335	0.578	1	0		CCAFRM
C[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000026388248	171481618	/nfs/dbraw/zinc/48/16/18/171481618.db2.gz	ITMCYDJDPJXDON-VHSXEESVSA-N	-1	0	278.308	0.323	1	0		CCAFRM
C[S@@](=O)c1ccc2ncn(/C=C/C(=O)[O-])c(=O)c2c1	ZINC000027423746	171517210	/nfs/dbraw/zinc/51/72/10/171517210.db2.gz	LCNXPWGMYLCBGH-PXPVJAHISA-N	-1	0	278.289	0.689	1	0		CCAFRM
C[C@]1(CS(=O)(=O)CCCC(=O)[O-])COC(=O)N1Cl	ZINC000071341240	176130237	/nfs/dbraw/zinc/13/02/37/176130237.db2.gz	NWJNOLGETXMAGV-SECBINFHSA-N	-1	0	299.732	0.631	1	0		CCAFRM
[NH3+][C@@H](Cc1c(=O)[n-]oc1-c1nccs1)C(=O)[O-]	ZINC000013764863	581101095	/nfs/dbraw/zinc/10/10/95/581101095.db2.gz	QEGZVBVIVYRNHK-YFKPBYRVSA-N	-1	0	255.255	0.046	1	0		CCAFRM
[NH3+][C@H](C[C@H]1CC(C(=O)[O-])=NN1Cc1ccccc1)C(=O)[O-]	ZINC000096932426	185132125	/nfs/dbraw/zinc/13/21/25/185132125.db2.gz	BDUUITDMRZGWBJ-WDEREUQCSA-N	-1	0	291.307	0.504	1	0		CCAFRM
COc1ccc(/C=c2/[n-]c(=O)/c(=C/C(C)C)[nH]c2=O)cc1	ZINC000005685952	170129159	/nfs/dbraw/zinc/12/91/59/170129159.db2.gz	YRVUIYSTPTWLCY-NBPWYHHBSA-N	-1	0	286.331	0.337	1	0		CCAFRM
C[C@@H](OC(=O)[C@H](C)NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000026387720	171481327	/nfs/dbraw/zinc/48/13/27/171481327.db2.gz	UKHVTLBFZDBDBY-VHSXEESVSA-N	-1	0	279.292	0.750	1	0		CCAFRM
[NH3+][C@H](CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000069486555	574415775	/nfs/dbraw/zinc/41/57/75/574415775.db2.gz	QRAIXMOWAGNJLI-SECBINFHSA-N	-1	0	280.280	0.432	1	0	endogenous,in-vitro	CCAFRM
[NH3+][C@@H](Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487652	574416123	/nfs/dbraw/zinc/41/61/23/574416123.db2.gz	SYDAAZGJLGWKHB-JTQLQIEISA-N	-1	0	294.307	0.823	1	0	endogenous,in-vitro	CCAFRM
Nc1ncnc2c1ncn2[C@@H]1CC[C@H](OCC(=O)[O-])C1	ZINC000013860040	170605070	/nfs/dbraw/zinc/60/50/70/170605070.db2.gz	LTQZYVDQJCHOBT-SFYZADRCSA-N	-1	0	277.284	0.603	1	0		CCAFRM
O=C([O-])C[C@H]1CCc2cccc3[nH]c(=O)c(=O)n1c23	ZINC000029326682	171594059	/nfs/dbraw/zinc/59/40/59/171594059.db2.gz	UKJLFDOVJACAOV-MRVPVSSYSA-N	-1	0	260.249	0.652	1	0		CCAFRM
CC1(C)CN(CCS(=O)(=O)[O-])C(=O)N1Cl	ZINC000069061698	520470319	/nfs/dbraw/zinc/47/03/19/520470319.db2.gz	KQOWZJVKBJNRJJ-UHFFFAOYSA-N	-1	0	256.711	0.544	1	0		CCAFRM
CC[C@@H](C)[C@H](Nc1nc(N)[nH]c(=O)c1N=O)C(=O)[O-]	ZINC000095559614	185009203	/nfs/dbraw/zinc/00/92/03/185009203.db2.gz	WERMMMRUPJZCHM-UHNVWZDZSA-N	-1	0	269.261	0.661	1	0		CCAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)NC(=O)N2CCCCC2)[C@H]2CC[C@@H]1O2	ZINC000028820172	171576124	/nfs/dbraw/zinc/57/61/24/171576124.db2.gz	XBKWFOAGOILNRE-RCWTZXSCSA-N	-1	0	296.323	0.587	1	0		CCAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccncc4)C(=O)[C@@H]13)O2	ZINC000012404546	304160309	/nfs/dbraw/zinc/16/03/09/304160309.db2.gz	UMRDXBPZTJBZPP-RTWAVKEYSA-N	-1	0	286.287	0.448	1	0		CCAFRM
[NH3+][C@@H](CS[C@H](CC(=O)[O-])c1c[nH]cn1)C(=O)[O-]	ZINC000005116921	170067437	/nfs/dbraw/zinc/06/74/37/170067437.db2.gz	ABJUPPXFQYZWTK-CAHLUQPWSA-N	-1	0	259.287	0.071	1	0		CCAFRM
O=C([O-])[C@]1(OCc2cccc(F)c2)C=C[C@@H](O)[C@H](O)C1	ZINC000013531572	170558905	/nfs/dbraw/zinc/55/89/05/170558905.db2.gz	ABIVSSHNFUABAG-BZPMIXESSA-N	-1	0	282.267	0.847	1	0		CCAFRM
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)N1CCCCC1	ZINC000028820178	171575925	/nfs/dbraw/zinc/57/59/25/171575925.db2.gz	XBKWFOAGOILNRE-LMLFDSFASA-N	-1	0	296.323	0.587	1	0		CCAFRM
CO[C@@H](C)c1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-]	ZINC000045338382	175361019	/nfs/dbraw/zinc/36/10/19/175361019.db2.gz	UMNSVIOUJLYJQI-NJGYIYPDSA-N	-1	0	258.230	0.035	1	0		CCAFRM
O=C([O-])[C@]1(O)C=C(c2cccs2)[C@@H](O)[C@H](O)C1	ZINC000072180993	176334687	/nfs/dbraw/zinc/33/46/87/176334687.db2.gz	WVCLOPJCJZRGSN-ZOFUNIGCSA-N	-1	0	256.279	0.073	1	0		CCAFRM
Nc1ncc2ncn(CCC3COP(=O)([O-])OC3)c2n1	ZINC000029472796	518197899	/nfs/dbraw/zinc/19/78/99/518197899.db2.gz	VFDHNXZDDAVTQW-UHFFFAOYSA-N	-1	0	299.227	0.562	1	0		CCAFRM
[NH3+][C@H](CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386601	574417613	/nfs/dbraw/zinc/41/76/13/574417613.db2.gz	HZCDPBDKPUCYLP-SNVBAGLBSA-N	-1	0	294.307	0.823	1	0	endogenous,in-vitro	CCAFRM
C=CC(=O)NCCCC[C@H](NC(=O)OC)C(=O)[O-]	ZINC000095564142	185010551	/nfs/dbraw/zinc/01/05/51/185010551.db2.gz	BBPUQNWNUFYFEW-QMMMGPOBSA-N	-1	0	258.274	0.268	1	0		CCAFRM
Nc1nc2c(cnn2CC(=O)[O-])c2nc(-c3ccco3)nn21	ZINC000095581876	185011069	/nfs/dbraw/zinc/01/10/69/185011069.db2.gz	BVDMQRVXRIYSSL-UHFFFAOYSA-N	-1	0	299.250	0.401	1	0		CCAFRM
N#C[N-]C(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1	ZINC000029563150	171603689	/nfs/dbraw/zinc/60/36/89/171603689.db2.gz	CRYZFYYFTNMIMX-LLVKDONJSA-N	-1	0	287.275	0.911	1	0		CCAFRM
CCC(CC)O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1NC(C)=O	ZINC000095555516	185008234	/nfs/dbraw/zinc/00/82/34/185008234.db2.gz	UUULUCUBSUJBNQ-UFGOTCBOSA-N	-1	0	287.312	0.382	1	0	in-vitro	CCAFRM
CCOC(=O)N1C(=O)[C@@H](CC)[C@H]1O[C@@H](C)C(=O)[O-]	ZINC000040510621	174304580	/nfs/dbraw/zinc/30/45/80/174304580.db2.gz	SKJWIXLEXUOOLQ-LKEWCRSYSA-N	-1	0	259.258	0.827	1	0		CCAFRM
C[P@@](=O)([O-])OC[C@H]1C=C[C@@H](n2ccc(N)nc2=O)O1	ZINC000169356267	188660644	/nfs/dbraw/zinc/66/06/44/188660644.db2.gz	SUTNQSIFXLSINU-APPZFPTMSA-N	-1	0	287.212	0.111	1	0		CCAFRM
NC1=NS(=O)(=O)[N-]c2[nH]c(-c3ccccc3)nc21	ZINC000005724173	170133224	/nfs/dbraw/zinc/13/32/24/170133224.db2.gz	HWOAHFPUNSYORN-UHFFFAOYSA-N	-1	0	263.282	0.452	1	0		CCAFRM
CC(=O)N[C@H](Cc1ccccc1)C(=O)NC/C=C/C(=O)[O-]	ZINC000026012062	171470411	/nfs/dbraw/zinc/47/04/11/171470411.db2.gz	ASUSNOUQHQMQFW-OQHXTRMZSA-N	-1	0	290.319	0.491	1	0		CCAFRM
CCOC(=O)N1C(=O)[C@H](CC)[C@H]1[S@@](=O)CC(=O)[O-]	ZINC000027630139	171524616	/nfs/dbraw/zinc/52/46/16/171524616.db2.gz	RKUQNXWKUQOCAR-LOTZRTBVSA-N	-1	0	277.298	0.171	1	0		CCAFRM
N[C@]1(C(=O)[O-])C[C@H](C(=O)[O-])[N@H+](CCCc2ccccc2)C1	ZINC000040748606	174393962	/nfs/dbraw/zinc/39/39/62/174393962.db2.gz	DDFIGBGCWDWQQR-IUODEOHRSA-N	-1	0	292.335	0.560	1	0		CCAFRM
CC(C)CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069486848	574415869	/nfs/dbraw/zinc/41/58/69/574415869.db2.gz	DXWGRZSPWQCRDI-ZETCQYMHSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
O=C([O-])C(=O)CC[C@@H](O)CC[C@@H](O)CCCCO	ZINC000095618156	571797548	/nfs/dbraw/zinc/79/75/48/571797548.db2.gz	OPPXDBWFRYVXHW-UWVGGRQHSA-N	-1	0	262.302	0.085	1	0	endogenous,in-man	CCAFRM
CC(C)(O)Cc1nc(N)[n-]c(=O)c1Br	ZINC000096914682	185129261	/nfs/dbraw/zinc/12/92/61/185129261.db2.gz	YLESACYPDCUJLP-UHFFFAOYSA-N	-1	0	262.107	0.428	1	0		CCAFRM
CCOC(=O)CN1Cc2cccc(C(=O)[O-])c2C1=O	ZINC000004992233	170051226	/nfs/dbraw/zinc/05/12/26/170051226.db2.gz	UMZQMNGUBDQATK-UHFFFAOYSA-N	-1	0	263.249	0.904	3	0		CCAFRM
Nc1ncnc2c1ncn2CC/C=C/[P@@](=O)([O-])O	ZINC000005941331	170159621	/nfs/dbraw/zinc/15/96/21/170159621.db2.gz	YIHJPLDVLHSBFS-DUXPYHPUSA-N	-1	0	269.201	0.490	1	0		CCAFRM
Nc1cnn(C(=O)C(=O)C=CCC(=O)[O-])c(=O)c1Cl	ZINC000013542851	560219380	/nfs/dbraw/zinc/21/93/80/560219380.db2.gz	RXGRVLKXOCEHND-HTNNJDHISA-N	-1	0	285.643	0.202	1	0	in-vitro	CCAFRM
O=C([O-])C(=O)CC(=O)NCc1ccc(Cl)nc1	ZINC000100072748	185704746	/nfs/dbraw/zinc/70/47/46/185704746.db2.gz	ABEARWUUGRUQGA-CLTKARDFSA-N	-1	0	256.645	0.878	1	0		CCAFRM
O=C([O-])Cn1ncn2c(cc3cc(F)ccc32)c1=O	ZINC000006751094	170240229	/nfs/dbraw/zinc/24/02/29/170240229.db2.gz	QWLCYHANCPUIPL-UHFFFAOYSA-N	-1	0	261.212	0.873	1	0		CCAFRM
O=C([O-])[C@H]1[C@@H](C(=O)NCc2cccnc2)[C@H]2CC[C@@H]1O2	ZINC000012671644	170504159	/nfs/dbraw/zinc/50/41/59/170504159.db2.gz	XDGFRUCYWYGAAJ-NOOOWODRSA-N	-1	0	276.292	0.576	1	0		CCAFRM
O=C([O-])CCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	ZINC000043015357	174942022	/nfs/dbraw/zinc/94/20/22/174942022.db2.gz	YKRSWWHADLQSLX-ZCFIWIBFSA-N	-1	0	252.179	0.417	1	0		CCAFRM
C[C@@]1(CS(=O)(=O)CCCC(=O)[O-])COC(=O)N1Cl	ZINC000071341241	176130352	/nfs/dbraw/zinc/13/03/52/176130352.db2.gz	NWJNOLGETXMAGV-VIFPVBQESA-N	-1	0	299.732	0.631	1	0		CCAFRM
COC(=O)c1ccc(O)c(C[C@H](O)C(C)(C)O)c1	ZINC000012153245	560106489	/nfs/dbraw/zinc/10/64/89/560106489.db2.gz	ABFHVQPVDSMGNR-NSHDSACASA-N	-1	0	254.282	0.853	1	0	endogenous,in-man	CCAFRM
C[C@]1(C(=O)[O-])CSC(c2ncc(O)cc2O)=N1	ZINC000095553958	185008105	/nfs/dbraw/zinc/00/81/05/185008105.db2.gz	JLGHXDQVHIGZLQ-SNVBAGLBSA-N	-1	0	254.267	0.830	1	0		CCAFRM
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC/C=C/C(=O)[O-]	ZINC000005167471	170073186	/nfs/dbraw/zinc/07/31/86/170073186.db2.gz	ASUSNOUQHQMQFW-LJLILKBBSA-N	-1	0	290.319	0.491	1	0		CCAFRM
CC[C@H](C)[C@@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C	ZINC000026998328	171505847	/nfs/dbraw/zinc/50/58/47/171505847.db2.gz	NRPLCTYAVAYCMR-SNSJBRRTSA-N	-1	0	297.351	0.590	1	0		CCAFRM
Cc1ncc(CO)c([C@@H]2N[C@H](C(=O)[O-])CCS2)c1O	ZINC000072266790	176352856	/nfs/dbraw/zinc/35/28/56/176352856.db2.gz	ZLIAWSCQKUNLSI-GZMMTYOYSA-N	-1	0	284.337	0.766	1	0	in-man	CCAFRM
COC(=O)c1ccc(O)c(C[C@@H](O)C(C)(C)O)c1	ZINC000012153244	560106519	/nfs/dbraw/zinc/10/65/19/560106519.db2.gz	ABFHVQPVDSMGNR-LLVKDONJSA-N	-1	0	254.282	0.853	1	0	endogenous,in-man	CCAFRM
COc1ccccc1N1CCn2c1nnc([O-])c2=O	ZINC000038340284	174140186	/nfs/dbraw/zinc/14/01/86/174140186.db2.gz	XLCPBVONSVIHHA-UHFFFAOYSA-N	-1	0	260.253	0.504	1	0		CCAFRM
CC[C@H](C)[C@@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C	ZINC000026998338	171505844	/nfs/dbraw/zinc/50/58/44/171505844.db2.gz	NRPLCTYAVAYCMR-BLVRXNCFSA-N	-1	0	297.351	0.590	1	0		CCAFRM
CC[C@@H](C)[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487143	574416027	/nfs/dbraw/zinc/41/60/27/574416027.db2.gz	SEORUFKHRDTKBJ-MUWHJKNJSA-N	-1	0	260.290	0.626	1	0	endogenous,in-vitro	CCAFRM
CC[C@H](C)[C@@H](Nc1nc(N)[nH]c(=O)c1N=O)C(=O)[O-]	ZINC000095559617	185009059	/nfs/dbraw/zinc/00/90/59/185009059.db2.gz	WERMMMRUPJZCHM-CRCLSJGQSA-N	-1	0	269.261	0.661	1	0		CCAFRM
[NH3+][C@]1(C(=O)[O-])C[C@H](C(=O)[O-])N(Cc2ccccc2Cl)C1	ZINC000029571187	171604692	/nfs/dbraw/zinc/60/46/92/171604692.db2.gz	BXTHDFVMVOKYQK-ZWNOBZJWSA-N	-1	0	298.726	0.781	1	0		CCAFRM
[NH3+][C@H](C[C@H]1CC(C(=O)[O-])=NN1c1ccccc1)C(=O)[O-]	ZINC000096932422	185132044	/nfs/dbraw/zinc/13/20/44/185132044.db2.gz	CCLMIOJNRWMLFK-VHSXEESVSA-N	-1	0	277.280	0.508	1	0		CCAFRM
C[S@](=O)c1ccc2ncn(/C=C/C(=O)[O-])c(=O)c2c1	ZINC000027423750	171517307	/nfs/dbraw/zinc/51/73/07/171517307.db2.gz	LCNXPWGMYLCBGH-VZSQWMKGSA-N	-1	0	278.289	0.689	1	0		CCAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3SCC[C@H]3[C@H]12	ZINC000028242667	171553123	/nfs/dbraw/zinc/55/31/23/171553123.db2.gz	FRFBFBYCZOPNOW-XZBKPIIZSA-N	-1	0	255.295	0.257	1	0		CCAFRM
CC[C@H](C)[C@H](NC(=O)[C@]1([NH3+])CC[C@H]2[C@H](C(=O)[O-])[C@H]21)C(=O)[O-]	ZINC000028466639	171559346	/nfs/dbraw/zinc/55/93/46/171559346.db2.gz	RJXXFUVRINXZHS-NXXVVIPISA-N	-1	0	298.339	0.040	1	0		CCAFRM
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000045245586	175336383	/nfs/dbraw/zinc/33/63/83/175336383.db2.gz	VPQNJUUOVPKWGC-GFCCVEGCSA-N	-1	0	294.307	0.152	1	0		CCAFRM
COc1cc([C@H](CO)OS(=O)(=O)[O-])ccc1O	ZINC000012496118	571694926	/nfs/dbraw/zinc/69/49/26/571694926.db2.gz	SBKADJXSGGTEPN-VIFPVBQESA-N	-1	0	264.255	0.254	1	0	endogenous,world	CCAFRM
[NH3+][C@H](Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069487630	574416153	/nfs/dbraw/zinc/41/61/53/574416153.db2.gz	ILSFZTPEMJPKFA-SECBINFHSA-N	-1	0	280.280	0.432	1	0	endogenous,in-vitro	CCAFRM