smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454927	290957759	/nfs/dbraw/zinc/95/77/59/290957759.db2.gz	BQOOPWCLYXZXSL-OBDJNFEBSA-N	-1	0	348.395	1.251	1	30	biogenic,in-vitro	EDEFRM
O=C([O-])c1cc(-c2ccc(/C=N/N3CC(=O)NC3=O)s2)ccc1O	ZINC000029044109	202180031	/nfs/dbraw/zinc/18/00/31/202180031.db2.gz	HCCFUPRXKRNKCF-OMCISZLKSA-N	-1	0	345.336	1.705	1	30		EDEFRM
CC(C)(S)C(=O)N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)[O-])C3	ZINC000026716524	202148183	/nfs/dbraw/zinc/14/81/83/202148183.db2.gz	KNLFTWXLSQFHIO-NEPJUHHUSA-N	-1	0	348.424	1.168	1	30		EDEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1CCCCCC[C@@H](CS)C(=O)N1	ZINC000027302618	202153606	/nfs/dbraw/zinc/15/36/06/202153606.db2.gz	KVNNHDNMBPNJRB-XQQFMLRXSA-N	-1	0	342.461	1.447	1	30		EDEFRM
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2)[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454930	290958393	/nfs/dbraw/zinc/95/83/93/290958393.db2.gz	RLZBXKKKLIYURW-ZUJRJSPDSA-N	-1	0	348.395	1.107	1	30	biogenic,in-vitro	EDEFRM
CN1C(=O)[C@@H](CC(=O)[O-])S/C1=N\N=C\c1cccc([N+](=O)[O-])c1	ZINC000028523139	202171169	/nfs/dbraw/zinc/17/11/69/202171169.db2.gz	GGIYZDYECWVVJO-WNKMSZAISA-N	-1	0	336.329	1.333	1	30		EDEFRM
COCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/[O-]	ZINC000072111434	216010349	/nfs/dbraw/zinc/01/03/49/216010349.db2.gz	WBAMECLXOKCJOZ-XNTDXEJSSA-N	-1	0	331.166	1.290	1	30		EDEFRM
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC(C)OC2=O	ZINC000169313403	226240943	/nfs/dbraw/zinc/24/09/43/226240943.db2.gz	FSAADCKCPUPCOH-SZWUGHQSSA-N	-1	0	334.324	1.169	1	30		EDEFRM
O=C([O-])[C@@H]1CCC[C@H]2c3ccccc3C[C@H](NC(=O)CS)C(=O)N12	ZINC000026171606	212509236	/nfs/dbraw/zinc/50/92/36/212509236.db2.gz	CZDSEQUNZGMJPF-IHRRRGAJSA-N	-1	0	348.424	1.164	1	30		EDEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(C=C[C@@H]1O)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100783797	571840612	/nfs/dbraw/zinc/84/06/12/571840612.db2.gz	NYKKBHKMCOFCSE-SJGKYTLNSA-N	-1	0	346.379	1.027	1	30	endogenous,in-man	EDEFRM
NS(=O)(=O)c1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1	ZINC000101490021	219129206	/nfs/dbraw/zinc/12/92/06/219129206.db2.gz	MMQHHRSUNUIACA-GIJQJNRQSA-N	-1	0	344.348	1.897	1	30		EDEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCCCC[C@H](CS)C(=O)N1	ZINC000027302621	212552038	/nfs/dbraw/zinc/55/20/38/212552038.db2.gz	KVNNHDNMBPNJRB-AGIUHOORSA-N	-1	0	342.461	1.447	1	30		EDEFRM
C[C@@H](O)[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO	ZINC000066076578	215006545	/nfs/dbraw/zinc/00/65/45/215006545.db2.gz	SFYISUPIFOZKLQ-CXAGYDPISA-N	-1	0	338.363	1.071	1	30		EDEFRM
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@H]1[C@H]3C(=O)[O-])[C@@H](O)C[C@@H]2O	ZINC000100778384	219106557	/nfs/dbraw/zinc/10/65/57/219106557.db2.gz	ZGHAVKULRAPSKM-CPJMGTSCSA-N	-1	0	348.395	1.107	1	30	endogenous,in-man	EDEFRM
COc1ccc(-c2nnc([N-]c3ncc(C(=O)NO)cn3)s2)cc1	ZINC000072123514	216014882	/nfs/dbraw/zinc/01/48/82/216014882.db2.gz	ISJJBZJDLBJENE-UHFFFAOYSA-N	-1	0	344.356	1.866	1	30		EDEFRM
C[C@@H](c1ccc2c(c1)OCO2)[C@@H](CS)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013735692	211625948	/nfs/dbraw/zinc/62/59/48/211625948.db2.gz	YTRPXIHOSWEQIT-ATZCPNFKSA-N	-1	0	325.386	1.654	1	30		EDEFRM
O=C([O-])C1=CN(C2CC2)[C@H]2C(=CC(F)=C(Cn3ccnc3)[C@@H]2F)C1=O	ZINC000053006981	214159652	/nfs/dbraw/zinc/15/96/52/214159652.db2.gz	RXYNPTWWANKDFR-GJZGRUSLSA-N	-1	0	347.321	1.769	1	30		EDEFRM
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](CC(C)CC(=O)C([O-])=CC(=O)C1)[C@H]2O	ZINC000049785832	214032380	/nfs/dbraw/zinc/03/23/80/214032380.db2.gz	GXIMRISCJWUCIN-ANLSNXSDSA-N	-1	0	348.395	1.411	1	30		EDEFRM
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454935	290957758	/nfs/dbraw/zinc/95/77/58/290957758.db2.gz	KGTGZKSZLCTQNX-OBDJNFEBSA-N	-1	0	346.379	1.027	1	30	biogenic,in-vitro	EDEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100778353	571827688	/nfs/dbraw/zinc/82/76/88/571827688.db2.gz	VFOHPKBOIYTDJT-ZIANXUIRSA-N	-1	0	348.395	1.107	1	30	endogenous,in-man	EDEFRM
N#CC(=NNc1ccccc1I)c1nnn[n-]1	ZINC000103272341	219280300	/nfs/dbraw/zinc/28/03/00/219280300.db2.gz	XEHCGEDBUMZMTC-MDWZMJQESA-N	-1	0	339.100	1.144	1	30		EDEFRM
C[C@H](NC(=O)[C@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026946076	212541342	/nfs/dbraw/zinc/54/13/42/212541342.db2.gz	GUCVFMVKCYXYNT-YFKTTZPYSA-N	-1	0	328.434	1.055	1	30		EDEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454938	560047878	/nfs/dbraw/zinc/04/78/78/560047878.db2.gz	RAXXBLUAHMNNDW-MTVNJVDJSA-N	-1	0	330.380	1.912	1	30	biogenic,in-vitro	EDEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100778349	571827644	/nfs/dbraw/zinc/82/76/44/571827644.db2.gz	VFOHPKBOIYTDJT-FKVCFISQSA-N	-1	0	348.395	1.107	1	30	endogenous,in-man	EDEFRM
Cc1cc(C)n2nc(C(=O)[N-]S(=O)(=O)c3ccccc3C)nc2n1	ZINC000042242755	213488561	/nfs/dbraw/zinc/48/85/61/213488561.db2.gz	GTSYHVVKQPZKOF-UHFFFAOYSA-N	-1	0	345.384	1.743	1	30		EDEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454932	290957761	/nfs/dbraw/zinc/95/77/61/290957761.db2.gz	XPVLCCOOMVYREG-KDOUOODKSA-N	-1	0	348.395	1.251	1	30	biogenic,in-vitro	EDEFRM
CC[N@+]1([O-])C=C(C(=O)[O-])C(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000255985413	717172960	/nfs/dbraw/zinc/17/29/60/717172960.db2.gz	LJTKAUAKTFMWRP-NRFANRHFSA-N	-1	0	349.362	1.567	1	30	world	EDEFRM
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100778388	571827727	/nfs/dbraw/zinc/82/77/27/571827727.db2.gz	VSDJZJDZDIIVFU-LOOMPEEVSA-N	-1	0	348.395	1.251	1	30	endogenous,in-man	EDEFRM
O=C(Nc1ccc2c(c1)C(=O)N([O-])C(=O)C2)c1cccc([N+](=O)[O-])c1	ZINC000040849231	213393228	/nfs/dbraw/zinc/39/32/28/213393228.db2.gz	SJRRAXJYEVBLAZ-UHFFFAOYSA-N	-1	0	341.279	1.761	1	30		EDEFRM
C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](CS(=O)(=O)[O-])C(=O)O[C@@H]3[C@@H]12	ZINC000038356326	560086150	/nfs/dbraw/zinc/08/61/50/560086150.db2.gz	ATPWMNVNRJVOBH-DMLGPZFASA-N	-1	0	330.402	1.159	1	30	biogenic,in-vitro	EDEFRM
N#CC(=NNc1ccc(I)cc1)c1nnn[n-]1	ZINC000103274094	219281300	/nfs/dbraw/zinc/28/13/00/219281300.db2.gz	DLEVDTXBGKZELR-MDWZMJQESA-N	-1	0	339.100	1.144	1	30		EDEFRM
C=CCO[C@H]1C=C(C(=O)[O-])O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O	ZINC000095556947	218436071	/nfs/dbraw/zinc/43/60/71/218436071.db2.gz	SOAGLUOAFAAPOO-JGGQBBKZSA-N	-1	0	327.377	1.592	1	30		EDEFRM
C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000034114111	581095418	/nfs/dbraw/zinc/09/54/18/581095418.db2.gz	GUCVFMVKCYXYNT-USZNOCQGSA-N	-1	0	328.434	1.055	1	30		EDEFRM
CC[N@@+]1([O-])C=C(C(=O)[O-])C(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000255985414	717172975	/nfs/dbraw/zinc/17/29/75/717172975.db2.gz	LJTKAUAKTFMWRP-OAQYLSRUSA-N	-1	0	349.362	1.567	1	30	world	EDEFRM
CCCC(NCC(=O)[O-])=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	ZINC000004727837	210261623	/nfs/dbraw/zinc/26/16/23/210261623.db2.gz	DYAIATPNXTYADT-OLWAXZHHSA-N	-1	0	325.361	1.912	1	30		EDEFRM
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454945	290957756	/nfs/dbraw/zinc/95/77/56/290957756.db2.gz	IZLFTLDLFQILLE-OBDJNFEBSA-N	-1	0	346.379	1.027	1	30	biogenic,in-vitro	EDEFRM
O=C([O-])C1=CC(=CC=[NH+]CCc2ccc(O)c(O)c2)C[C@@H](C(=O)[O-])N1	ZINC000001531190	560181487	/nfs/dbraw/zinc/18/14/87/560181487.db2.gz	PDKFHZWVCCZUIF-WPJLFRKISA-N	-1	0	346.339	1.053	1	30	in-vitro	EDEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(C=C[C@H]1O)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100783794	571840699	/nfs/dbraw/zinc/84/06/99/571840699.db2.gz	NYKKBHKMCOFCSE-VPHNCCMTSA-N	-1	0	346.379	1.027	1	30	endogenous,in-man	EDEFRM
CC1=C(C#N)C(=O)[N-]C(=O)C1=NNc1ccc(S(N)(=O)=O)cc1	ZINC000102473411	219204902	/nfs/dbraw/zinc/20/49/02/219204902.db2.gz	WVIPTGNFFZTKHS-ZCXUNETKSA-N	-1	0	333.329	1.736	1	30		EDEFRM
O=C([O-])c1c(/C=N/NC(=S)NC2CCCCC2)ccc(O)c1O	ZINC000028705977	202175628	/nfs/dbraw/zinc/17/56/28/202175628.db2.gz	HEUHAIOWFKNWIQ-LZYBPNLTSA-N	-1	0	337.401	1.927	1	30		EDEFRM
O=C(NO)c1cnc([N-]c2nnc(-c3ccc(O)cc3)s2)nc1	ZINC000072123273	203165352	/nfs/dbraw/zinc/16/53/52/203165352.db2.gz	DYZKIRJPVYEKGV-UHFFFAOYSA-N	-1	0	330.329	1.563	1	30		EDEFRM
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@H]1[C@@H]3C(=O)[O-]	ZINC000070454937	290957911	/nfs/dbraw/zinc/95/79/11/290957911.db2.gz	BBUUSKRDUVMSSS-LVCOZDEDSA-N	-1	0	330.380	1.912	1	30	biogenic,in-vitro	EDEFRM
O=C([O-])[C@H]1CCCCN1C(=O)[C@@H](CC(=O)NO)Cc1ccccc1	ZINC000026574113	202145648	/nfs/dbraw/zinc/14/56/48/202145648.db2.gz	JWBDKOVIYGTOQN-ZIAGYGMSSA-N	-1	0	334.372	1.207	1	30		EDEFRM
CN(C)c1ccc(-c2nnc([N-]c3ncc(C(=O)NO)cn3)o2)cc1	ZINC000072126866	203164707	/nfs/dbraw/zinc/16/47/07/203164707.db2.gz	ILNFOPHYUVTTRQ-UHFFFAOYSA-N	-1	0	341.331	1.455	1	30		EDEFRM
COc1ccc([C@@H](c2c(C)[n-]n(C(N)=S)c2=O)C(C#N)C#N)cc1	ZINC000100529893	203995782	/nfs/dbraw/zinc/99/57/82/203995782.db2.gz	CDAJAHLLZBNYGW-CQSZACIVSA-N	-1	0	341.396	1.380	3	30		EDEFRM
O=C([O-])[C@H]1CCC[C@@H]2c3ccccc3C[C@@H](NC(=O)CS)C(=O)N12	ZINC000026493051	202143492	/nfs/dbraw/zinc/14/34/92/202143492.db2.gz	CZDSEQUNZGMJPF-MGPQQGTHSA-N	-1	0	348.424	1.164	1	30		EDEFRM
O=C([O-])c1cc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)ccc1O	ZINC000029044121	202180641	/nfs/dbraw/zinc/18/06/41/202180641.db2.gz	SAOOIMQYHXRKKB-OMCISZLKSA-N	-1	0	329.268	1.236	1	30		EDEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N[C@H](C)C(=O)[O-]	ZINC000066076637	202877851	/nfs/dbraw/zinc/87/78/51/202877851.db2.gz	SZCAUZYIIKXXKR-VEYCTXJESA-N	-1	0	335.400	1.755	1	30		EDEFRM
C[C@@H]1CCC(N=Nc2ccccc2O)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040640336	213363045	/nfs/dbraw/zinc/36/30/45/213363045.db2.gz	BXXWNDJZRKFYLM-GYXABCNZSA-N	-1	0	328.328	1.818	1	30		EDEFRM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)[O-])[C@@H](O)C[C@@H]2O	ZINC000039205612	290957755	/nfs/dbraw/zinc/95/77/55/290957755.db2.gz	ZGHAVKULRAPSKM-NRESNZGCSA-N	-1	0	348.395	1.107	1	30	biogenic,in-vitro	EDEFRM
O=C([O-])C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(Cn3ccnc3)[C@@H]2F)C1=O	ZINC000053006982	214160381	/nfs/dbraw/zinc/16/03/81/214160381.db2.gz	RXYNPTWWANKDFR-LSDHHAIUSA-N	-1	0	347.321	1.769	1	30		EDEFRM
N#Cc1cc(-c2nc(N)[n-]c(=O)c2Cl)ccc1OC[C@@H]1CCOC1	ZINC000103253367	219276543	/nfs/dbraw/zinc/27/65/43/219276543.db2.gz	GCYNRWVFAFUJBO-SECBINFHSA-N	-1	0	346.774	1.959	1	30		EDEFRM
C[C@@H]1CCC(=NNc2ccc(O)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153698	213204090	/nfs/dbraw/zinc/20/40/90/213204090.db2.gz	NSPASPOEVWQKMJ-JREUJCCOSA-N	-1	0	328.328	1.818	1	30		EDEFRM
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC(C)OC2=O	ZINC000169313402	226240883	/nfs/dbraw/zinc/24/08/83/226240883.db2.gz	FSAADCKCPUPCOH-FNUNHAAASA-N	-1	0	334.324	1.169	1	30		EDEFRM
COc1ccc([C@H](c2c(C)[n-]n(C(N)=S)c2=O)C(C#N)C#N)cc1	ZINC000100529889	219101313	/nfs/dbraw/zinc/10/13/13/219101313.db2.gz	CDAJAHLLZBNYGW-AWEZNQCLSA-N	-1	0	341.396	1.380	3	30		EDEFRM
N#Cc1c([N-]C(=O)c2cccs2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	ZINC000101975624	219177660	/nfs/dbraw/zinc/17/76/60/219177660.db2.gz	SXAJUVAFMFFQDT-UHFFFAOYSA-N	-1	0	348.290	1.570	1	30		EDEFRM
C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C#N)cc1)C(=O)[O-]	ZINC000040846668	213393672	/nfs/dbraw/zinc/39/36/72/213393672.db2.gz	JYIHSQOKHPXEQO-MFKMUULPSA-N	-1	0	338.454	1.927	1	30		EDEFRM
C[C@H](NC(=O)[C@@H]1CCCC[C@H]1S)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000261102861	581095433	/nfs/dbraw/zinc/09/54/33/581095433.db2.gz	GUCVFMVKCYXYNT-IRCOFANPSA-N	-1	0	328.434	1.055	1	30		EDEFRM
C=C1[C@@H](O)[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000257532736	571860610	/nfs/dbraw/zinc/86/06/10/571860610.db2.gz	RLZBXKKKLIYURW-JAOYAFIXSA-N	-1	0	348.395	1.107	1	30	endogenous,in-man	EDEFRM
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454947	560047861	/nfs/dbraw/zinc/04/78/61/560047861.db2.gz	VEVVCHBAZIRPBB-MHKXYFPYSA-N	-1	0	330.380	1.912	1	30	biogenic,in-vitro	EDEFRM
C[C@H]1CCC(N=Nc2ccccc2O)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040640339	213362312	/nfs/dbraw/zinc/36/23/12/213362312.db2.gz	BXXWNDJZRKFYLM-JAXARTJQSA-N	-1	0	328.328	1.818	1	30		EDEFRM
C[C@H](NC(=O)[C@@H]1CCCC[C@H]1S)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000142412785	581095430	/nfs/dbraw/zinc/09/54/30/581095430.db2.gz	GUCVFMVKCYXYNT-WHOHXGKFSA-N	-1	0	328.434	1.055	1	30		EDEFRM
CC(C)C[C@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000029475828	212668045	/nfs/dbraw/zinc/66/80/45/212668045.db2.gz	BYHAGGRGZOALGO-QJPTWQEYSA-N	-1	0	330.450	1.159	1	30		EDEFRM
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100781713	571836159	/nfs/dbraw/zinc/83/61/59/571836159.db2.gz	BQOOPWCLYXZXSL-AHIGJZGOSA-N	-1	0	348.395	1.251	1	30	endogenous,in-man	EDEFRM
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@H]3C(=O)[O-])[C@@H](O)C[C@@H]2O	ZINC000100778381	219106651	/nfs/dbraw/zinc/10/66/51/219106651.db2.gz	ZGHAVKULRAPSKM-FNNZVUCLSA-N	-1	0	348.395	1.107	1	30	endogenous,in-man	EDEFRM
N#Cc1cc(-c2nc(N)[n-]c(=O)c2Cl)ccc1OC[C@H]1CCOC1	ZINC000103253369	219276429	/nfs/dbraw/zinc/27/64/29/219276429.db2.gz	GCYNRWVFAFUJBO-VIFPVBQESA-N	-1	0	346.774	1.959	1	30		EDEFRM
C[C@@H]1CCC(=CNc2ccc(O)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000101475523	219128359	/nfs/dbraw/zinc/12/83/59/219128359.db2.gz	YYGNIHPJCWTPCS-NCMFSIOGSA-N	-1	0	327.340	1.889	1	30		EDEFRM
O=C(CCCC1CCN(S(=O)(=O)c2ccccc2[O-])CC1)NO	ZINC000073169390	216359978	/nfs/dbraw/zinc/35/99/78/216359978.db2.gz	OIVICTQZQBGRSE-UHFFFAOYSA-N	-1	0	342.417	1.469	1	30		EDEFRM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)[O-])[C@@H](O)C[C@H]2O	ZINC000070454933	290957757	/nfs/dbraw/zinc/95/77/57/290957757.db2.gz	ZGHAVKULRAPSKM-LYQBYBLHSA-N	-1	0	348.395	1.107	1	30	biogenic,in-vitro	EDEFRM
C[C@H]1CCC(=NNc2ccc(O)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153699	213204022	/nfs/dbraw/zinc/20/40/22/213204022.db2.gz	NSPASPOEVWQKMJ-STJSCAKDSA-N	-1	0	328.328	1.818	1	30		EDEFRM
C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026946050	212541595	/nfs/dbraw/zinc/54/15/95/212541595.db2.gz	GUCVFMVKCYXYNT-KKOKHZNYSA-N	-1	0	328.434	1.055	1	30		EDEFRM
O=C([O-])C1=CC(=CC=[NH+]CCc2ccc(O)cc2)C[C@H](C(=O)[O-])N1	ZINC000030726466	560090793	/nfs/dbraw/zinc/09/07/93/560090793.db2.gz	LWXJBFFPVPUUSL-SMRBOUJFSA-N	-1	0	330.340	1.347	1	30	biogenic,in-vitro	EDEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCCCC[C@@H](CS)C(=O)N1	ZINC000013834124	211648029	/nfs/dbraw/zinc/64/80/29/211648029.db2.gz	KVNNHDNMBPNJRB-AVGNSLFASA-N	-1	0	342.461	1.447	1	30		EDEFRM
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100782275	571837311	/nfs/dbraw/zinc/83/73/11/571837311.db2.gz	KGTGZKSZLCTQNX-JNUXSVLFSA-N	-1	0	346.379	1.027	1	30	endogenous,in-man	EDEFRM
COCCOCOc1ccccc1C(=O)C1=C([O-])CN(C(C)C)C1=O	ZINC000103273957	219281165	/nfs/dbraw/zinc/28/11/65/219281165.db2.gz	IWEZWEINQDMTQU-MSUUIHNZSA-N	-1	0	349.383	1.775	1	30		EDEFRM
COc1cc(OC)c(C(=O)C2=C([O-])CN(C(C)C)C2=O)cc1OC	ZINC000103273952	219281639	/nfs/dbraw/zinc/28/16/39/219281639.db2.gz	GDOCNDMWHOXWSA-NXVVXOECSA-N	-1	0	335.356	1.801	1	30		EDEFRM
C[C@@H](S)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)[O-]	ZINC000040848263	213393185	/nfs/dbraw/zinc/39/31/85/213393185.db2.gz	DUGBMGNBJJXSSI-MFKMUULPSA-N	-1	0	342.486	1.874	1	30		EDEFRM
CC[N+]1([O-])C=C(C(=O)[O-])C(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000005140195	717098560	/nfs/dbraw/zinc/09/85/60/717098560.db2.gz	LJTKAUAKTFMWRP-UHFFFAOYSA-N	-1	0	349.362	1.567	1	30	world	EDEFRM
C=C1[C@@H]2C[C@]3([C@H]1O)[C@H](CC2)[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	ZINC000257532737	571860507	/nfs/dbraw/zinc/86/05/07/571860507.db2.gz	RLZBXKKKLIYURW-MUTMHBGDSA-N	-1	0	348.395	1.107	1	30	endogenous,in-man	EDEFRM
O=C(NO)c1cnc([N-]c2nnc(-c3ccc(F)cc3)s2)nc1	ZINC000072126302	203165229	/nfs/dbraw/zinc/16/52/29/203165229.db2.gz	ZPILRIXETBVVOC-UHFFFAOYSA-N	-1	0	332.320	1.997	1	30		EDEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](CO)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000085489507	290957762	/nfs/dbraw/zinc/95/77/62/290957762.db2.gz	UPCTWJNMQCQZPT-XWTOHMHBSA-N	-1	0	346.379	1.029	1	30	biogenic,in-vitro	EDEFRM
Cc1cc(C)n2nc(C(=O)[N-]S(=O)(=O)c3ccccc3F)nc2n1	ZINC000048587498	202608215	/nfs/dbraw/zinc/60/82/15/202608215.db2.gz	WJZPKBYVMJVMHM-UHFFFAOYSA-N	-1	0	349.347	1.574	1	30		EDEFRM
Cc1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)[O-])cc1	ZINC000026672613	202146576	/nfs/dbraw/zinc/14/65/76/202146576.db2.gz	VXGHRVSJKOHFFH-CYBMUJFWSA-N	-1	0	349.364	1.718	1	30		EDEFRM
O=C([O-])[C@H](CS)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12	ZINC000005889640	201666781	/nfs/dbraw/zinc/66/67/81/201666781.db2.gz	COAVEVYXKMFUPQ-ZDUSSCGKSA-N	-1	0	342.376	1.794	1	30		EDEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454942	290957760	/nfs/dbraw/zinc/95/77/60/290957760.db2.gz	XPVLCCOOMVYREG-VBFWKCISSA-N	-1	0	348.395	1.251	1	30	biogenic,in-man	EDEFRM
C[C@@H](NC(=O)[C@H](CS)[C@@H](C)c1ccc2c(c1)OCO2)C(=O)[O-]	ZINC000026022408	202137400	/nfs/dbraw/zinc/13/74/00/202137400.db2.gz	YTRPXIHOSWEQIT-IQJOONFLSA-N	-1	0	325.386	1.654	1	30		EDEFRM
O=C([O-])[C@@H]1CCCCN1C(=O)[C@@H](CC(=O)NO)Cc1ccccc1	ZINC000026508845	202145230	/nfs/dbraw/zinc/14/52/30/202145230.db2.gz	JWBDKOVIYGTOQN-KGLIPLIRSA-N	-1	0	334.372	1.207	1	30		EDEFRM
O=C(N=S(=O)([O-])c1ccc(Cl)cc1)NCCc1c[nH]cn1	ZINC000026170693	202139714	/nfs/dbraw/zinc/13/97/14/202139714.db2.gz	CQJKKOMBLFDJGW-UHFFFAOYSA-N	-1	0	328.781	1.498	1	30		EDEFRM
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC(C)OC2=O	ZINC000169313404	226240619	/nfs/dbraw/zinc/24/06/19/226240619.db2.gz	FSAADCKCPUPCOH-DGFYBPSUSA-N	-1	0	334.324	1.169	1	30		EDEFRM
CCCC(NCC(=O)[O-])=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	ZINC000004727839	210260848	/nfs/dbraw/zinc/26/08/48/210260848.db2.gz	DYAIATPNXTYADT-ZLYHGVDXSA-N	-1	0	325.361	1.912	1	30		EDEFRM
O=C([O-])c1cc(C2CC2)c2[nH]c(N3CC/C(=N\O)C3)c(F)cc-2c1=O	ZINC000028771254	212635713	/nfs/dbraw/zinc/63/57/13/212635713.db2.gz	LPYXCFVWKOXOGI-YPZZKDGISA-N	-1	0	345.330	1.962	1	30		EDEFRM
Cc1ccccc1Oc1ccccc1S(=O)(=O)N[C@H](C=O)C(=O)[O-]	ZINC000026667051	212528952	/nfs/dbraw/zinc/52/89/52/212528952.db2.gz	CFVLDTBVXROFMY-GFCCVEGCSA-N	-1	0	349.364	1.718	1	30		EDEFRM
Cc1cn(Cc2ccc(C#CCCCC(=O)[O-])cc2)c(=O)[nH]c1=O	ZINC000035941684	213053078	/nfs/dbraw/zinc/05/30/78/213053078.db2.gz	QIBPSZUENHCTBW-UHFFFAOYSA-N	-1	0	326.352	1.500	1	30		EDEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454946	290957904	/nfs/dbraw/zinc/95/79/04/290957904.db2.gz	VEVVCHBAZIRPBB-MTVNJVDJSA-N	-1	0	330.380	1.912	1	30	biogenic,in-vitro	EDEFRM
C=C1[C@@H](O)[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	ZINC000257532739	257692266	/nfs/dbraw/zinc/69/22/66/257692266.db2.gz	RLZBXKKKLIYURW-POMXPHLRSA-N	-1	0	348.395	1.107	1	30	endogenous,in-man	EDEFRM