smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c(=O)n3[n-]c(C(=O)Nc4nn[nH]n4)cc3nc12	ZINC000027851833	202159919	/nfs/dbraw/zinc/15/99/19/202159919.db2.gz	QFQADWAELYGGTB-UHFFFAOYSA-N	-1	0	326.276	0.362	1	0		ECAFRM
Cc1cn([C@@H]2C=C[C@@H](CO[P@](=O)([O-])C(F)F)O2)c(=O)[nH]c1=O	ZINC000029250047	202184117	/nfs/dbraw/zinc/18/41/17/202184117.db2.gz	SYTJPCKJVFAMQN-YUMQZZPRSA-N	-1	0	338.203	0.723	1	0		ECAFRM
CO[C@H]1[C@@H](OS(=O)(=O)[O-])[C@H]2OC[C@H](O2)[C@@H]1OCc1ccccc1	ZINC000029414059	202186454	/nfs/dbraw/zinc/18/64/54/202186454.db2.gz	CLHDFXZIPQDKGI-QNSTZXKLSA-N	-1	0	346.357	0.530	1	0		ECAFRM
CN(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000039632134	132398448	/nfs/dbraw/zinc/39/84/48/132398448.db2.gz	GBCBGWJOYJTJOQ-UHFFFAOYSA-N	-1	0	348.378	0.788	1	0		ECAFRM
Nc1cccc2c1cnn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000027519193	202156262	/nfs/dbraw/zinc/15/62/62/202156262.db2.gz	SVTUYYBDSPYICM-YFKTTZPYSA-N	-1	0	327.233	0.393	1	0		ECAFRM
CC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)[O-]	ZINC000042921080	202504409	/nfs/dbraw/zinc/50/44/09/202504409.db2.gz	HQNSTJQXDGMCSA-GFCCVEGCSA-N	-1	0	328.390	0.479	1	0		ECAFRM
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(COC(=O)C(=O)[O-])[C@@H]12	ZINC000014498776	560221975	/nfs/dbraw/zinc/22/19/75/560221975.db2.gz	ZQSFAFPMECAWPM-BPNCWPANSA-N	-1	0	332.308	0.948	1	0	in-vitro	ECAFRM
CO[P@@](=O)([O-])OC[C@H]1C=C[C@@H](n2cnc3c2ncnc3N)O1	ZINC000169351357	206553573	/nfs/dbraw/zinc/55/35/73/206553573.db2.gz	PDFRETBSCHHGRG-SFYZADRCSA-N	-1	0	327.237	0.626	1	0		ECAFRM
O=C(COc1ccccc1)N[C@H](Cn1cncn1)C[P@](=O)([O-])O	ZINC000026162602	202139973	/nfs/dbraw/zinc/13/99/73/202139973.db2.gz	LWPVRQFHZOSLCV-LLVKDONJSA-N	-1	0	340.276	0.020	1	0		ECAFRM
COc1ccc(CCCC(=O)[O-])cc1[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026991882	202151772	/nfs/dbraw/zinc/15/17/72/202151772.db2.gz	MZHWDOHRGUAYNT-DIHUHOKUSA-N	-1	0	340.372	0.645	1	0		ECAFRM
CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)[C@H]1C	ZINC000027980911	202163368	/nfs/dbraw/zinc/16/33/68/202163368.db2.gz	GMTDEGHLQBWALG-WEZBXCNNSA-N	-1	0	334.353	0.809	1	0		ECAFRM
CNC(=O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)[O-])cn12	ZINC000028760461	202176201	/nfs/dbraw/zinc/17/62/01/202176201.db2.gz	WUGKGLJINMORGZ-UHFFFAOYSA-N	-1	0	338.323	0.581	1	0		ECAFRM
O=C([O-])CN1CCC[C@@H]([NH2+][C@H](CCc2ccccc2)C(=O)[O-])C1=O	ZINC000026577061	202145272	/nfs/dbraw/zinc/14/52/72/202145272.db2.gz	HQZJWSMNDGZOHU-ZIAGYGMSSA-N	-1	0	334.372	0.738	1	0		ECAFRM
CN(C[C@@H]1Cc2c(N)nc(N)nc2NC1=O)c1ccc(C(=O)[O-])cc1	ZINC000027101824	202151227	/nfs/dbraw/zinc/15/12/27/202151227.db2.gz	PXYXJFDCKWIVKV-VIFPVBQESA-N	-1	0	342.359	0.586	1	0		ECAFRM
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)([O-])C(F)F)O2)c(=O)[nH]c1=O	ZINC000029250029	202184313	/nfs/dbraw/zinc/18/43/13/202184313.db2.gz	SYTJPCKJVFAMQN-HTQZYQBOSA-N	-1	0	338.203	0.723	1	0		ECAFRM
CC1=CC(=O)N(N=c2ncc(C(=O)N(C)C)c(C(F)(F)F)[n-]2)C1=O	ZINC000013818181	201916728	/nfs/dbraw/zinc/91/67/28/201916728.db2.gz	ARASJDFYTOOJLZ-UHFFFAOYSA-N	-1	0	343.265	0.839	1	0		ECAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](OC[P@@](=O)([O-])O)C[C@@H]1F	ZINC000029039084	202180506	/nfs/dbraw/zinc/18/05/06/202180506.db2.gz	PPNFMHOPVHTTMD-JFWOZONXSA-N	-1	0	333.216	0.143	1	0		ECAFRM
O=C([O-])c1nc2n(c1C(=O)N1CCOCC1)-c1ccccc1OC2	ZINC000040465165	202440639	/nfs/dbraw/zinc/44/06/39/202440639.db2.gz	FLRWLWSPDRKMGJ-UHFFFAOYSA-N	-1	0	329.312	0.935	1	0		ECAFRM
CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccco2)[n-]c1=O	ZINC000034987648	202282779	/nfs/dbraw/zinc/28/27/79/202282779.db2.gz	PPSPADHFUNQYCP-AJDRMPRJSA-N	-1	0	326.356	0.334	1	0		ECAFRM
CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)[O-]	ZINC000029476525	212668272	/nfs/dbraw/zinc/66/82/72/212668272.db2.gz	XIGPRSUJKDSYLV-JTQLQIEISA-N	-1	0	334.781	0.826	1	0		ECAFRM
Cc1cn([C@H]2C[C@H](O)[C@@H](CSCCCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000027732077	212575194	/nfs/dbraw/zinc/57/51/94/212575194.db2.gz	IXSIKDDFZIUVQL-HBNTYKKESA-N	-1	0	344.389	0.091	1	0		ECAFRM
CC(C)(C)c1[nH]cnc1C=c1[n-]c(=O)c(=Cc2ccccn2)[nH]c1=O	ZINC000034987647	213003987	/nfs/dbraw/zinc/00/39/87/213003987.db2.gz	DNNKGWRWUFRBAI-QKPPEBSVSA-N	-1	0	337.383	0.136	1	0		ECAFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(F)cc2)s1	ZINC000005579284	210494829	/nfs/dbraw/zinc/49/48/29/210494829.db2.gz	OFBTYCUOHYFQFF-UHFFFAOYSA-N	-1	0	338.367	0.125	1	0		ECAFRM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(CO)s2)cc1	ZINC000066074759	215006907	/nfs/dbraw/zinc/00/69/07/215006907.db2.gz	XIWMTHWVCPJYPG-UHFFFAOYSA-N	-1	0	328.375	0.790	1	0		ECAFRM
NS(=O)(=O)c1ccc(NC(=S)N2CCC[C@@H]2C(=O)[O-])cc1	ZINC000027550418	212563361	/nfs/dbraw/zinc/56/33/61/212563361.db2.gz	VHZVQRFYYPOCQY-SNVBAGLBSA-N	-1	0	329.403	0.580	1	0		ECAFRM
NC(=O)c1ccc(-c2ccc3nc(C(=O)NCC(=O)[O-])cn3c2)cc1	ZINC000040576206	213353849	/nfs/dbraw/zinc/35/38/49/213353849.db2.gz	XRBXQTRAGQPFCM-UHFFFAOYSA-N	-1	0	338.323	0.915	1	0		ECAFRM
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)N1CCCC[C@@H]1CCO	ZINC000028820215	212637919	/nfs/dbraw/zinc/63/79/19/212637919.db2.gz	ZNGQIWUQPGTNOB-LBELIVKGSA-N	-1	0	340.376	0.338	1	0		ECAFRM
CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cc3ccccc3)CS[C@H]12	ZINC000169344236	526845203	/nfs/dbraw/zinc/84/52/03/526845203.db2.gz	ZUIJRVSRDASFRP-IUODEOHRSA-N	-1	0	332.381	0.988	1	0		ECAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3nccn3C)[C@H](C)[C@H]12	ZINC000027655753	212571428	/nfs/dbraw/zinc/57/14/28/212571428.db2.gz	BSQABNRQYMHMFB-YJFSRANCSA-N	-1	0	337.401	0.807	1	0		ECAFRM
CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1	ZINC000013383682	211553319	/nfs/dbraw/zinc/55/33/19/211553319.db2.gz	STKYGOWKWAQQCI-OBKXUREESA-N	-1	0	326.374	0.625	1	0		ECAFRM
Cn1c[n+](CCCC(=O)[O-])c2nc(NCCCC(=O)[O-])[nH]c(=O)c21	ZINC000103292799	219285402	/nfs/dbraw/zinc/28/54/02/219285402.db2.gz	HMUYINPBMVQSLB-UHFFFAOYSA-O	-1	0	338.344	0.103	1	0		ECAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)C)S[C@H]12	ZINC000003927505	210094329	/nfs/dbraw/zinc/09/43/29/210094329.db2.gz	IAHJDPGIJBDNAL-NJUACVTBSA-N	-1	0	348.471	0.774	1	0		ECAFRM
O=c1[nH]c(=O)n(CC=CC[P@](=O)([O-])O)cc1Br	ZINC000066101335	215011005	/nfs/dbraw/zinc/01/10/05/215011005.db2.gz	RESRQKJRDNSRDO-OWOJBTEDSA-N	-1	0	325.055	0.033	1	0		ECAFRM
CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000066259730	215028154	/nfs/dbraw/zinc/02/81/54/215028154.db2.gz	YXJQPAIAQFAAHS-KBPBESRZSA-N	-1	0	345.399	0.710	1	0		ECAFRM
Nc1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1S(=O)(=O)[O-]	ZINC000040639620	213362397	/nfs/dbraw/zinc/36/23/97/213362397.db2.gz	CWMPTGDUNARTIX-UHFFFAOYSA-N	-1	0	344.370	0.955	1	0		ECAFRM
C[C@@H]1CN(C(=O)NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C[C@H](C)O1	ZINC000028820219	212637641	/nfs/dbraw/zinc/63/76/41/212637641.db2.gz	OJUKEWNQLIYPTK-NAFSEIKSSA-N	-1	0	326.349	0.210	1	0		ECAFRM
O=c1cnn(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c(=O)[n-]1	ZINC000028763464	212635587	/nfs/dbraw/zinc/63/55/87/212635587.db2.gz	USLUUXPBRJBQPX-UHFFFAOYSA-N	-1	0	329.337	0.754	1	0		ECAFRM
Nc1cc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)[O-])cc3)C[C@H]1CN2	ZINC000013542779	560219361	/nfs/dbraw/zinc/21/93/61/560219361.db2.gz	NDXBMSVOGTXESQ-LLVKDONJSA-N	-1	0	327.344	0.734	1	0	in-vitro	ECAFRM
Nc1cccc2c1cnn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000038483072	213210554	/nfs/dbraw/zinc/21/05/54/213210554.db2.gz	SVTUYYBDSPYICM-DDHJBXDOSA-N	-1	0	327.233	0.393	1	0		ECAFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O	ZINC000026741676	212532939	/nfs/dbraw/zinc/53/29/39/212532939.db2.gz	OICQNCXLWKPHIR-PDWCTOEPSA-N	-1	0	331.324	0.550	1	0		ECAFRM
COc1cc2nc(=S)n3c(O)c(CC(=O)[O-])[nH]c3c2cc1OC	ZINC000049669337	214026038	/nfs/dbraw/zinc/02/60/38/214026038.db2.gz	NDOURUDXRBQPFM-QMMMGPOBSA-N	-1	0	335.341	0.846	1	0		ECAFRM
CC(C)(C)c1[nH]cnc1C=c1[n-]c(=O)c(=Cc2ccoc2)[nH]c1=O	ZINC000102974575	219244826	/nfs/dbraw/zinc/24/48/26/219244826.db2.gz	UWPSNVSAKUBXSY-QXFGSWAMSA-N	-1	0	326.356	0.334	1	0		ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CC(O)C[C@@H]3C2)cc1	ZINC000095617667	571796137	/nfs/dbraw/zinc/79/61/37/571796137.db2.gz	JMHDCYDSYHLATB-FUNVUKJBSA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CC[C@H](O)[C@@H]3C2)cc1	ZINC000095617670	574416977	/nfs/dbraw/zinc/41/69/77/574416977.db2.gz	VUUZEWXIRFGRFE-YUTCNCBUSA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM
CC(C)N(C(=O)N1C[C@@H](NC(=O)N(C)C)[C@@H](C(=O)[O-])C1)C(C)C	ZINC000013862544	211652557	/nfs/dbraw/zinc/65/25/57/211652557.db2.gz	JPWQDYKGJJGLIX-NWDGAFQWSA-N	-1	0	328.413	0.881	1	0		ECAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC(=S)N(C)C)[C@H](C)[C@H]12	ZINC000003975621	210095715	/nfs/dbraw/zinc/09/57/15/210095715.db2.gz	MBIAZELUQDLFPJ-WCTZXXKLSA-N	-1	0	330.431	0.720	1	0		ECAFRM
O=C([O-])[C@@H]1C[C@H]2C[C@@H](CS(=O)(=O)c3nc[n-]n3)CC[C@H]2C[NH2+]1	ZINC000013756274	581102143	/nfs/dbraw/zinc/10/21/43/581102143.db2.gz	UYHYXLFGDIEBJX-MMWGEVLESA-N	-1	0	328.394	0.057	1	0		ECAFRM
Cc1ccc(C=c2[n-]c(=O)c(=Cc3nc[nH]c3C(C)(C)C)[nH]c2=O)o1	ZINC000102971626	219245087	/nfs/dbraw/zinc/24/50/87/219245087.db2.gz	ZGHZNHLZIXITAE-PVRNWPCDSA-N	-1	0	340.383	0.643	1	0		ECAFRM
O=C1N=C(c2cccnc2)N([N-]S(=O)(=O)c2ccccc2)C1=O	ZINC000040846589	213393676	/nfs/dbraw/zinc/39/36/76/213393676.db2.gz	JRYFHFFYHMQWFI-UHFFFAOYSA-N	-1	0	330.325	0.091	1	0		ECAFRM
Cc1ncc(C[n+]2cccc(CCOP(=O)([O-])[O-])c2C)c(N)n1	ZINC000013521890	560218409	/nfs/dbraw/zinc/21/84/09/560218409.db2.gz	NEWJDFMMVWTGEX-UHFFFAOYSA-O	-1	0	339.312	0.663	1	0	in-vitro,metabolite	ECAFRM
NS(=O)(=O)c1ccc2c(c1)/C(=C(\C(=O)[O-])c1ccc[nH]1)C(=O)N2	ZINC000014962872	211778469	/nfs/dbraw/zinc/77/84/69/211778469.db2.gz	ODNQMQBLKZAEQW-VAWYXSNFSA-N	-1	0	333.325	0.610	1	0		ECAFRM
C[C@@H]1CN(C(=O)NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C[C@@H](C)O1	ZINC000028820217	212637894	/nfs/dbraw/zinc/63/78/94/212637894.db2.gz	OJUKEWNQLIYPTK-UCFKJQRDSA-N	-1	0	326.349	0.210	1	0		ECAFRM
O=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000013781308	211638267	/nfs/dbraw/zinc/63/82/67/211638267.db2.gz	RUVUHCOVAVADOA-MNOVXSKESA-N	-1	0	326.330	0.411	1	0		ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CC(O)C[C@H]3C2)cc1	ZINC000095617669	257699956	/nfs/dbraw/zinc/69/99/56/257699956.db2.gz	JMHDCYDSYHLATB-RYUDHWBXSA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM
COc1cc2nc(=S)n3c(O)c(CC(=O)[O-])[nH]c3c2cc1OC	ZINC000049669335	214026382	/nfs/dbraw/zinc/02/63/82/214026382.db2.gz	NDOURUDXRBQPFM-MRVPVSSYSA-N	-1	0	335.341	0.846	1	0		ECAFRM
Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)[O-])cc3)cnc2n1	ZINC000064417056	214784662	/nfs/dbraw/zinc/78/46/62/214784662.db2.gz	ZOAIIIMQIPTDLO-UHFFFAOYSA-N	-1	0	347.360	0.443	1	0		ECAFRM
O=C([O-])CN1CCC[C@H]([NH2+][C@H](CCc2ccccc2)C(=O)[O-])C1=O	ZINC000026577062	212526759	/nfs/dbraw/zinc/52/67/59/212526759.db2.gz	HQZJWSMNDGZOHU-UONOGXRCSA-N	-1	0	334.372	0.738	1	0		ECAFRM
O=C([O-])c1nc2c(=O)[nH]c3cc(Cl)c(-n4cnnc4)cc3n2n1	ZINC000000008839	208548919	/nfs/dbraw/zinc/54/89/19/208548919.db2.gz	QYMZRTSHYZACQA-UHFFFAOYSA-N	-1	0	331.679	0.503	1	0	in-vivo	ECAFRM
Nc1nc2c(ncn2Cc2ccccc2C=C[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000002014100	581100148	/nfs/dbraw/zinc/10/01/48/581100148.db2.gz	ZIHFEHLASQGCRW-AATRIKPKSA-N	-1	0	347.271	0.899	1	0		ECAFRM
C[C@]1(C(=O)[O-])[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)NC(=O)N1CCOCC1	ZINC000028820474	202177651	/nfs/dbraw/zinc/17/76/51/202177651.db2.gz	YPIKNXRJDKOVKY-KTJYFRGRSA-N	-1	0	326.349	0.213	1	0		ECAFRM
CC(=O)N/C=C\SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1	ZINC000026652246	202146652	/nfs/dbraw/zinc/14/66/52/202146652.db2.gz	STKYGOWKWAQQCI-WKMOSUKVSA-N	-1	0	326.374	0.625	1	0		ECAFRM
Nc1ccn([C@@H]2C=C[C@@H](CO[P@](=O)([O-])c3ccccc3)O2)c(=O)n1	ZINC000026654037	202146845	/nfs/dbraw/zinc/14/68/45/202146845.db2.gz	FRGKTZGGBKZCKW-FZMZJTMJSA-N	-1	0	349.283	0.807	1	0		ECAFRM
O=C1OC(=CCn2cc(-c3ccccc3)c(=O)[nH]c2=O)C([O-])=C1O	ZINC000028643060	202173745	/nfs/dbraw/zinc/17/37/45/202173745.db2.gz	KAMFEGJSAOOGKM-WDZFZDKYSA-N	-1	0	328.280	0.972	1	0		ECAFRM
C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@H](NC=O)C3)nc21	ZINC000029331195	202185051	/nfs/dbraw/zinc/18/50/51/202185051.db2.gz	OMIABPPKPMBPEN-VIFPVBQESA-N	-1	0	346.318	0.659	1	0		ECAFRM
Nc1cccc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000027519806	202155760	/nfs/dbraw/zinc/15/57/60/202155760.db2.gz	RYJPQKQUHBUWHO-IXLVHKGHSA-N	-1	0	327.233	0.393	1	0		ECAFRM
CCCc1cn([C@H]2C[C@@H]3O[P@@](=O)([O-])OC[C@H]3O2)c(=O)[nH]c1=O	ZINC000034809429	202277515	/nfs/dbraw/zinc/27/75/15/202277515.db2.gz	DFDDSSYWDYRDCQ-IVZWLZJFSA-N	-1	0	332.249	0.292	1	0		ECAFRM
Cc1nc2sccn2c(=O)c1S(=O)(=O)[N-]Cc1ccncc1	ZINC000020177661	202035558	/nfs/dbraw/zinc/03/55/58/202035558.db2.gz	IFTQHOWERQOKFG-UHFFFAOYSA-N	-1	0	336.398	0.938	1	0		ECAFRM
C[C@@H]1CN(C(=O)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C[C@@H](C)O1	ZINC000028820221	202177723	/nfs/dbraw/zinc/17/77/23/202177723.db2.gz	OJUKEWNQLIYPTK-MOCCIAMBSA-N	-1	0	326.349	0.210	1	0		ECAFRM
C[C@@H]1CN(C(=O)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C[C@H](C)O1	ZINC000028820222	202177906	/nfs/dbraw/zinc/17/79/06/202177906.db2.gz	OJUKEWNQLIYPTK-OWSRUXPGSA-N	-1	0	326.349	0.210	1	0		ECAFRM
CCCCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)[O-])[C@@H](O)[C@@]1(C)O	ZINC000034432767	202273891	/nfs/dbraw/zinc/27/38/91/202273891.db2.gz	NXFYUMRDOZVSHI-VHDGCEQUSA-N	-1	0	335.364	0.332	1	0		ECAFRM
Cc1cc(S(N)(=O)=O)c(S(=O)(=O)[C@@H](C)C(=O)[O-])cc1Cl	ZINC000034799854	202278270	/nfs/dbraw/zinc/27/82/70/202278270.db2.gz	PVHJHKPTLMGSMI-LURJTMIESA-N	-1	0	341.794	0.543	1	0		ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CC[C@@H](O)[C@H]3C2)cc1	ZINC000261494671	571861027	/nfs/dbraw/zinc/86/10/27/571861027.db2.gz	VUUZEWXIRFGRFE-FPMFFAJLSA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2OC1	ZINC000028019277	202164357	/nfs/dbraw/zinc/16/43/57/202164357.db2.gz	YAJVKNGXRNARTR-HZGVNTEJSA-N	-1	0	340.279	0.281	1	0		ECAFRM
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000028714445	202175489	/nfs/dbraw/zinc/17/54/89/202175489.db2.gz	CBWPZJRJHHYFEE-VWYCJHECSA-N	-1	0	330.381	0.582	1	0		ECAFRM
Cc1cc(S(N)(=O)=O)c(S(=O)(=O)[C@H](C)C(=O)[O-])cc1Cl	ZINC000034799855	202277500	/nfs/dbraw/zinc/27/75/00/202277500.db2.gz	PVHJHKPTLMGSMI-ZCFIWIBFSA-N	-1	0	341.794	0.543	1	0		ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@H]3CC(O)C[C@@H]3C2)cc1	ZINC000095617668	571796317	/nfs/dbraw/zinc/79/63/17/571796317.db2.gz	JMHDCYDSYHLATB-VXGBXAGGSA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM
O=C(Cc1cccs1)N[C@@H](Cn1cncn1)C[P@](=O)([O-])O	ZINC000026184463	202140181	/nfs/dbraw/zinc/14/01/81/202140181.db2.gz	OAOXCHCWXUMKPH-VIFPVBQESA-N	-1	0	330.306	0.245	1	0		ECAFRM
O=c1cnn(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[n-]1	ZINC000026021388	202138068	/nfs/dbraw/zinc/13/80/68/202138068.db2.gz	FQSVSOJGRJEOOO-UHFFFAOYSA-N	-1	0	336.373	0.095	1	0		ECAFRM
CO[C@@H]1[C@H](OCc2ccccc2)[C@@H]2CO[C@@H](O2)[C@@H]1OS(=O)(=O)[O-]	ZINC000029414063	202186933	/nfs/dbraw/zinc/18/69/33/202186933.db2.gz	CLHDFXZIPQDKGI-MRTXSQPYSA-N	-1	0	346.357	0.530	1	0		ECAFRM
Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)[O-])cc1Cl	ZINC000034799853	202277309	/nfs/dbraw/zinc/27/73/09/202277309.db2.gz	FBOIEMBVOCHQBB-UHFFFAOYSA-N	-1	0	327.767	0.154	1	0		ECAFRM
NC(=O)CC[C@H](C(=O)[O-])N1C(=O)c2cccc3cc(N)cc(c32)C1=O	ZINC000049052901	202615461	/nfs/dbraw/zinc/61/54/61/202615461.db2.gz	ZDAILVVZHMDSKY-GFCCVEGCSA-N	-1	0	341.323	0.737	1	0		ECAFRM
O=C([O-])CC[C@@H]1NC(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN2C1=O	ZINC000028654901	202174301	/nfs/dbraw/zinc/17/43/01/202174301.db2.gz	KZOKLBPMHYCEFM-JSGCOSHPSA-N	-1	0	327.340	0.784	1	0		ECAFRM
Nc1ncnc2c1ncn2[C@@H]1C[C@H](CC[P@@](=O)([O-])O)C[C@@H]1O	ZINC000029308546	202184205	/nfs/dbraw/zinc/18/42/05/202184205.db2.gz	CSGNCBBJDOJZRT-YIZRAAEISA-N	-1	0	327.281	0.288	1	0		ECAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)NC(=O)N2CCCC[C@H]2CCO)[C@H]2CC[C@@H]1O2	ZINC000028820210	202177450	/nfs/dbraw/zinc/17/74/50/202177450.db2.gz	ZNGQIWUQPGTNOB-PPCPHDFISA-N	-1	0	340.376	0.338	1	0		ECAFRM
CCCCc1cn([C@H]2C[C@@H]3O[P@@](=O)([O-])OC[C@H]3O2)c(=O)[nH]c1=O	ZINC000034809431	202278067	/nfs/dbraw/zinc/27/80/67/202278067.db2.gz	OLFSWUMRPLLZBF-HBNTYKKESA-N	-1	0	346.276	0.683	1	0		ECAFRM
CC1(C)NC(=O)n2c1nc(C(=O)NCc1ccc(F)cc1)c([O-])c2=O	ZINC000035017556	202285458	/nfs/dbraw/zinc/28/54/58/202285458.db2.gz	UWBJMUHRCSGGGI-UHFFFAOYSA-N	-1	0	346.318	0.824	1	0		ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@H]3CC[C@@H](O)[C@@H]3C2)cc1	ZINC000100051620	571801895	/nfs/dbraw/zinc/80/18/95/571801895.db2.gz	VUUZEWXIRFGRFE-MRVWCRGKSA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000004118932	210125452	/nfs/dbraw/zinc/12/54/52/210125452.db2.gz	SKAZUZUAPBSAJR-RAIGVLPGSA-N	-1	0	336.344	0.348	1	0		ECAFRM
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[NH2+]CCN1C(=O)c1ccc2cc(F)ccc2c1	ZINC000073199156	216362998	/nfs/dbraw/zinc/36/29/98/216362998.db2.gz	NMMLGUQOAAMDIH-UONOGXRCSA-N	-1	0	346.314	0.931	1	0		ECAFRM
O=c1[nH]c(=O)n(CC=CCC[P@](=O)([O-])O)cc1Br	ZINC000066103521	215011535	/nfs/dbraw/zinc/01/15/35/215011535.db2.gz	UBSZOBUHNRQZAW-OWOJBTEDSA-N	-1	0	339.082	0.423	1	0		ECAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)NC(=O)N2CCCC[C@@H]2CCO)[C@H]2CC[C@@H]1O2	ZINC000028820212	212638241	/nfs/dbraw/zinc/63/82/41/212638241.db2.gz	ZNGQIWUQPGTNOB-BNDIWNMDSA-N	-1	0	340.376	0.338	1	0		ECAFRM
Nc1nc2c(ncn2/C=C2\CC23COP(=O)([O-])OC3)c(=O)[nH]1	ZINC000028520221	212621582	/nfs/dbraw/zinc/62/15/82/212621582.db2.gz	IFLZCFZSKLISNX-QHHAFSJGSA-N	-1	0	325.221	0.080	1	0		ECAFRM
CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CF)C(C)C	ZINC000028389408	212618188	/nfs/dbraw/zinc/61/81/88/212618188.db2.gz	UDJJPTGNUPEWQC-GWCFXTLKSA-N	-1	0	348.371	0.891	1	0		ECAFRM
Nc1nc2c(cnn2COCCCCC[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000013604177	581100350	/nfs/dbraw/zinc/10/03/50/581100350.db2.gz	GQKAJGFILWNZTA-UHFFFAOYSA-N	-1	0	331.269	0.436	1	0		ECAFRM
CS(=O)(=O)c1cccc(CC[C@]([NH3+])(C(=O)[O-])[C@@H]2C[C@@H]2C(=O)[O-])c1	ZINC000027209414	212548830	/nfs/dbraw/zinc/54/88/30/212548830.db2.gz	AAZZHVGTJVXBFR-YWPYICTPSA-N	-1	0	341.385	0.526	1	0		ECAFRM
Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCC(=O)[O-])c3)cc21	ZINC000073295246	216374465	/nfs/dbraw/zinc/37/44/65/216374465.db2.gz	CJMCODNZFKWKFL-UHFFFAOYSA-N	-1	0	326.312	0.743	1	0		ECAFRM
CCC(CC)O[C@@H]1OC(C(=O)[O-])=C[C@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000095555471	218436532	/nfs/dbraw/zinc/43/65/32/218436532.db2.gz	XVFKNVVBINWIOE-NJZAAPMLSA-N	-1	0	329.349	0.953	1	0		ECAFRM
C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000001642775	209772209	/nfs/dbraw/zinc/77/22/09/209772209.db2.gz	FEKYGMFLLGGTIT-VHSXEESVSA-N	-1	0	343.380	0.091	1	0		ECAFRM
CO[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H]2OC[C@H](O2)[C@@H]1OCc1ccccc1	ZINC000029414061	212665712	/nfs/dbraw/zinc/66/57/12/212665712.db2.gz	CLHDFXZIPQDKGI-YHQUGGNUSA-N	-1	0	346.357	0.530	1	0		ECAFRM
C[C@@H]1CN(C(=O)NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)[O-])C[C@H](C)O1	ZINC000169355754	534309058	/nfs/dbraw/zinc/30/90/58/534309058.db2.gz	OJUKEWNQLIYPTK-KVJUNOMYSA-N	-1	0	326.349	0.210	1	0		ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CC[C@@H](O)[C@@H]3C2)cc1	ZINC000040916117	213399805	/nfs/dbraw/zinc/39/98/05/213399805.db2.gz	VUUZEWXIRFGRFE-IACUBPJLSA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM
O=C([O-])CN1C(=O)C(=O)N(Cc2ccc(Br)cc2)C1=O	ZINC000001915467	209805829	/nfs/dbraw/zinc/80/58/29/209805829.db2.gz	TULPCDKRQVZSRZ-UHFFFAOYSA-N	-1	0	341.117	0.825	1	0		ECAFRM
CCCCNS(=O)(=O)n1nc(C(=O)[O-])c2c1-c1c[nH]nc1CC2	ZINC000028131428	212600618	/nfs/dbraw/zinc/60/06/18/212600618.db2.gz	PKUYORQADWTLFZ-UHFFFAOYSA-N	-1	0	339.377	0.553	1	0		ECAFRM
COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)[O-]	ZINC000013347539	560214845	/nfs/dbraw/zinc/21/48/45/560214845.db2.gz	KCOKHEIACSQLBQ-YEZKRMTDSA-N	-1	0	327.720	0.887	1	0	in-vitro	ECAFRM
O=C1[N-]C(=O)C(c2ccccc2)(N2CCC(CCO)CC2)C(=O)N1	ZINC000003580974	210058391	/nfs/dbraw/zinc/05/83/91/210058391.db2.gz	IPBPOBHSNJFRFT-UHFFFAOYSA-N	-1	0	331.372	0.342	1	0	in-vivo	ECAFRM
C[C@@]1(OC[P@@](=O)([O-])O)C=C[C@H](n2cnc3c2ncnc3N)C1	ZINC000040892409	213397759	/nfs/dbraw/zinc/39/77/59/213397759.db2.gz	WXKOPEQNRLPQSM-QPUJVOFHSA-N	-1	0	325.265	0.820	1	0		ECAFRM
COC(=O)c1c(C)sc2c1[n-]c(C(=O)Nn1cnnn1)cc2=O	ZINC000027441926	212558828	/nfs/dbraw/zinc/55/88/28/212558828.db2.gz	KWZZQZGQOBABNS-UHFFFAOYSA-N	-1	0	334.317	0.467	1	0		ECAFRM
C[C@](O)(C(=O)Nc1ccc2c(c1)C(=O)[N-]S2(=O)=O)C(F)(F)F	ZINC000013760251	211633082	/nfs/dbraw/zinc/63/30/82/211633082.db2.gz	JAHFMTBGWSRLAX-JTQLQIEISA-N	-1	0	338.263	0.945	1	0		ECAFRM
Nc1cccc2c1cnn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000040496668	213321418	/nfs/dbraw/zinc/32/14/18/213321418.db2.gz	SVTUYYBDSPYICM-IRCOFANPSA-N	-1	0	327.233	0.393	1	0		ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3C[C@@H](O)C[C@@H]3C2)cc1	ZINC000261494589	257692225	/nfs/dbraw/zinc/69/22/25/257692225.db2.gz	JMHDCYDSYHLATB-ITGUQSILSA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM
C[C@@H]1NC(=O)CCCCCCC[C@@H](C(=O)[O-])NC(=O)[C@H](C)NC1=O	ZINC000013489562	211567104	/nfs/dbraw/zinc/56/71/04/211567104.db2.gz	BBWRIUCCLCCEBH-SRVKXCTJSA-N	-1	0	341.408	0.310	1	0		ECAFRM
CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCC[C@@H](O)C3)cc21	ZINC000169290139	533108109	/nfs/dbraw/zinc/10/81/09/533108109.db2.gz	BDPYBHCUMQSWPU-SECBINFHSA-N	-1	0	335.335	0.973	1	0		ECAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3OCCCO)[C@H]12	ZINC000003782863	210075213	/nfs/dbraw/zinc/07/52/13/210075213.db2.gz	MSDBJKYUDFUKCF-VFZGUZRASA-N	-1	0	325.361	0.114	1	0		ECAFRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000015261419	560229743	/nfs/dbraw/zinc/22/97/43/560229743.db2.gz	DFOHPWOFJIEXJX-RYUDHWBXSA-N	-1	0	340.401	0.681	1	0	biogenic,in-vitro	ECAFRM
Nc1cccc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000040718792	213373195	/nfs/dbraw/zinc/37/31/95/213373195.db2.gz	RYJPQKQUHBUWHO-JTLRNRKASA-N	-1	0	327.233	0.393	1	0		ECAFRM
[NH3+][C@@H](CO)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O	ZINC000103177518	219265674	/nfs/dbraw/zinc/26/56/74/219265674.db2.gz	QDZAFWPDRBZUNY-FUEXJSSKSA-N	-1	0	331.328	0.895	1	0		ECAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CC[C@H](O)[C@H]3C2)cc1	ZINC000261494672	571861103	/nfs/dbraw/zinc/86/11/03/571861103.db2.gz	VUUZEWXIRFGRFE-UBHSHLNASA-N	-1	0	339.417	0.601	1	0	endogenous,world	ECAFRM