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-])c1cccc(-n2cccc2/C=N\O)c1	ZINC000007991255	182575129	/nfs/dbraw/zinc/57/51/29/182575129.db2.gz	OFYDQOMTSGVDQY-JYRVWZFOSA-N	-1	0	230.223	1.984	1	30		BDEFRM
CCCNc1cccc(NC(=O)C(=O)[O-])c1C#N	ZINC000027863511	169295215	/nfs/dbraw/zinc/29/52/15/169295215.db2.gz	YASXQAVCYKPQQD-UHFFFAOYSA-N	-1	0	247.254	1.403	1	30		BDEFRM
CC1=C([O-])c2cc(O)c(O)c(O)c2C(=O)C1=O	ZINC000073161481	168088046	/nfs/dbraw/zinc/08/80/46/168088046.db2.gz	HKCLPJCTYILTPU-UHFFFAOYSA-N	-1	0	236.179	1.014	1	30		BDEFRM
CCOC(=O)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000005807814	170191339	/nfs/dbraw/zinc/19/13/39/170191339.db2.gz	OAVIWILLWRZQGV-UHFFFAOYSA-N	-1	0	246.218	1.441	1	30		BDEFRM
COc1ccc2c(c1)CC(=C(O)C(=O)[O-])C2=O	ZINC000084704399	175207505	/nfs/dbraw/zinc/20/75/05/175207505.db2.gz	VOYYWEMYMYOLCI-UHFFFAOYSA-N	-1	0	234.207	1.174	1	30		BDEFRM
COc1cccc([C@@]2(C)OC(C(=O)[O-])=CC2=O)c1	ZINC000040753439	175291742	/nfs/dbraw/zinc/29/17/42/175291742.db2.gz	KJRXFRPWDMVTLR-CYBMUJFWSA-N	-1	0	248.234	1.478	1	30		BDEFRM
COc1ccc2c(c1)C(=O)C([O-])=C([N+](=O)[O-])C2=O	ZINC000169315794	175207121	/nfs/dbraw/zinc/20/71/21/175207121.db2.gz	CJNNCXLRCFDVRP-UHFFFAOYSA-N	-1	0	249.178	1.121	1	30		BDEFRM
COc1ccccc1Nc1occ(O)c1C(=O)[O-]	ZINC000102192862	175336961	/nfs/dbraw/zinc/33/69/61/175336961.db2.gz	PXRDEUDFNVNRCN-UHFFFAOYSA-N	-1	0	249.222	1.003	1	30		BDEFRM
C/C(C[C@@](O)(/C=N/[O-])c1ccccc1)=N/O	ZINC000101362762	191064184	/nfs/dbraw/zinc/06/41/84/191064184.db2.gz	YPDDLKPWPQSEFM-LTFHQANHSA-N	-1	0	222.244	1.574	1	30		BDEFRM
N#C[C@@H](N)CCSCCCCC(=O)[O-]	ZINC000096928967	181055751	/nfs/dbraw/zinc/05/57/51/181055751.db2.gz	UJNLMABKSWHKOY-QMMMGPOBSA-N	-1	0	216.306	1.215	1	30		BDEFRM
Cc1cc(Cl)cc(C(=O)Nc2nnn[n-]2)n1	ZINC000028258469	178063315	/nfs/dbraw/zinc/06/33/15/178063315.db2.gz	DAYSYJHYCFOAHP-UHFFFAOYSA-N	-1	0	238.638	1.193	1	30		BDEFRM
C=C[C@@]1(C)/C(=N\O)[C@@](C)(CC)C(=O)N1O	ZINC000017194387	187251522	/nfs/dbraw/zinc/25/15/22/187251522.db2.gz	MGUUAICPDWPMKL-DHNHEELESA-N	-1	0	212.249	1.409	1	30		BDEFRM
C[C@@H]1C=CNC2=C1C(=O)c1cc([O-])ccc1C2=O	ZINC000096903435	187290016	/nfs/dbraw/zinc/29/00/16/187290016.db2.gz	DGPPPTIIQUFHNB-SSDOTTSWSA-N	-1	0	241.246	1.778	1	30		BDEFRM
C=C[C@@H](O)[C@@H]1OCC(/C=C/CCC)=C1C(=O)[O-]	ZINC000072110287	187359310	/nfs/dbraw/zinc/35/93/10/187359310.db2.gz	AXKRXBDIECXYJX-ZUOHBJSBSA-N	-1	0	238.283	1.670	1	30		BDEFRM
Cn1cc(C(=O)CC(=O)C(=O)[O-])c2ccccc21	ZINC000101676835	180630476	/nfs/dbraw/zinc/63/04/76/180630476.db2.gz	QAQURMILWDHXIY-WUXMJOGZSA-N	-1	0	245.234	1.888	1	30		BDEFRM
O=C([O-])[C@@H]1CCCCCC[C@@H](CS)C(=O)N1	ZINC000003791855	182508012	/nfs/dbraw/zinc/50/80/12/182508012.db2.gz	MWNHNWDDMZYRSH-IUCAKERBSA-N	-1	0	245.344	1.456	1	30	in-vivo	BDEFRM
CC1=CC(=O)C=C/C1=N\CCCC(=O)[O-]	ZINC000103195642	168091502	/nfs/dbraw/zinc/09/15/02/168091502.db2.gz	DSCINKQIMPVTCC-ZRDIBKRKSA-N	-1	0	207.229	1.377	1	30		BDEFRM
CCC(CC)N(CC(=O)[O-])C(=O)[C@@H](C)CS	ZINC000028259241	168369447	/nfs/dbraw/zinc/36/94/47/168369447.db2.gz	JAALLIFJGQBHNG-QMMMGPOBSA-N	-1	0	247.360	1.654	1	30		BDEFRM
Cc1cccc(C(=O)C=C(O)C(=O)[O-])c1	ZINC000101058996	179001871	/nfs/dbraw/zinc/00/18/71/179001871.db2.gz	XZOUBDJFTSNITF-TWGQIWQCSA-N	-1	0	206.197	1.548	1	30		BDEFRM
N#C[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc2ccc(F)cc21	ZINC000100947694	181054751	/nfs/dbraw/zinc/05/47/51/181054751.db2.gz	OBJNJNCPBZUIBA-VXNVDRBHSA-N	-1	0	234.186	1.086	1	30		BDEFRM
O=C([O-])C=NNC(=S)NC1CCCCC1	ZINC000005840220	182414790	/nfs/dbraw/zinc/41/47/90/182414790.db2.gz	GBVAPSKLJPLCSD-UXBLZVDNSA-N	-1	0	229.305	1.265	1	30		BDEFRM
O=[S@]1N=C(C[C@H]2CCc3ccccc32)[N-]O1	ZINC000040505904	182964767	/nfs/dbraw/zinc/96/47/67/182964767.db2.gz	INABIXSHZIDRDY-ABKXIKBNSA-N	-1	0	236.296	1.619	1	30		BDEFRM
C[C@@]1(c2cccc(F)c2)OC(C(=O)[O-])=CC1=O	ZINC000038151405	176548012	/nfs/dbraw/zinc/54/80/12/176548012.db2.gz	BLOJHYLVLSDXLQ-LBPRGKRZSA-N	-1	0	236.198	1.609	1	30		BDEFRM
CCNc1cccc(NC(=O)C(=O)[O-])c1C#N	ZINC000027847890	187255523	/nfs/dbraw/zinc/25/55/23/187255523.db2.gz	QBLYLEJWNDUQFE-UHFFFAOYSA-N	-1	0	233.227	1.013	1	30		BDEFRM
C=C(C)[C@@H](O)Cc1c(O)cc(C)c(C=O)c1O	ZINC000066074594	188051257	/nfs/dbraw/zinc/05/12/57/188051257.db2.gz	DDYFCULPQUTRIA-NSHDSACASA-N	-1	0	236.267	1.698	1	30		BDEFRM
O=[S@]1N=C(Cc2coc3ccccc23)[N-]O1	ZINC000034371946	182964969	/nfs/dbraw/zinc/96/49/69/182964969.db2.gz	ZEIXTBJVAASJRX-INIZCTEOSA-N	-1	0	236.252	1.487	1	30		BDEFRM
CCOC(=O)C1=C([O-])C(=O)c2ccoc2C1=O	ZINC000005807810	170191177	/nfs/dbraw/zinc/19/11/77/170191177.db2.gz	SXWXRCPGUHMLLI-UHFFFAOYSA-N	-1	0	236.179	1.034	1	30		BDEFRM
Cc1oc(Nc2ccccc2)c(C(=O)[O-])c1O	ZINC000003919407	187247142	/nfs/dbraw/zinc/24/71/42/187247142.db2.gz	LBJMPDNEMUFGTL-SSDOTTSWSA-N	-1	0	233.223	1.383	1	30		BDEFRM
Cc1nc(NCc2ccco2)c(C#N)c(=O)[n-]1	ZINC000027900597	180020247	/nfs/dbraw/zinc/02/02/47/180020247.db2.gz	OKUYBJFXMKVDRA-UHFFFAOYSA-N	-1	0	230.227	1.155	1	30		BDEFRM
C[C@H]1C=CNC2=C1C(=O)c1cc([O-])ccc1C2=O	ZINC000040828885	187945923	/nfs/dbraw/zinc/94/59/23/187945923.db2.gz	DGPPPTIIQUFHNB-ZETCQYMHSA-N	-1	0	241.246	1.778	1	30		BDEFRM
N#C[C@@H](C(=O)[O-])[C@H]1C(=O)Nc2ccc(F)cc21	ZINC000013494078	181054534	/nfs/dbraw/zinc/05/45/34/181054534.db2.gz	OBJNJNCPBZUIBA-APPZFPTMSA-N	-1	0	234.186	1.086	1	30		BDEFRM
O=C([O-])[C@H]1CCCN1C(=O)[C@H]1CCC[C@@H]1S	ZINC000026955879	182535975	/nfs/dbraw/zinc/53/59/75/182535975.db2.gz	SOGKSVJBPXZDIL-YIZRAAEISA-N	-1	0	243.328	1.161	1	30		BDEFRM
CC(C)=CC(=O)c1cc(C(=O)[O-])cc(O)c1O	ZINC000013334606	188045984	/nfs/dbraw/zinc/04/59/84/188045984.db2.gz	VHWIAVGCDWNKCX-UHFFFAOYSA-N	-1	0	236.223	1.945	1	30		BDEFRM
Oc1ccccc1Nc1[n-]cnc2ncnc1-2	ZINC000032104473	183024367	/nfs/dbraw/zinc/02/43/67/183024367.db2.gz	GWHUQGJHEYGGLA-FRKPEAEDSA-N	-1	0	227.227	1.827	1	30		BDEFRM
Cc1cc(C)c(C(=O)C=C(O)C(=O)[O-])s1	ZINC000101031961	177836049	/nfs/dbraw/zinc/83/60/49/177836049.db2.gz	RCHNNDJSZZDCDV-DAXSKMNVSA-N	-1	0	226.253	1.918	1	30		BDEFRM
COc1ccc(-c2cc(=O)n(CCC#N)[n-]2)cc1	ZINC000005982036	175030355	/nfs/dbraw/zinc/03/03/55/175030355.db2.gz	NNGLOWXBQWIUHQ-UHFFFAOYSA-N	-1	0	243.266	1.766	3	30		BDEFRM
COc1ccc(CCN/N=C(\C)C(=O)[O-])cc1	ZINC000029222724	175090238	/nfs/dbraw/zinc/09/02/38/175090238.db2.gz	ZJGSZOJUZRPYTI-NTEUORMPSA-N	-1	0	236.271	1.288	1	30		BDEFRM
Cc1cccc([C@]2(C)OC(C(=O)[O-])=CC2=O)c1	ZINC000038151403	179205371	/nfs/dbraw/zinc/20/53/71/179205371.db2.gz	UOXNSDQVISINNS-ZDUSSCGKSA-N	-1	0	232.235	1.778	1	30		BDEFRM
C/C(=N\OCC(=O)[O-])c1c[nH]c2ccccc21	ZINC000169344801	188161526	/nfs/dbraw/zinc/16/15/26/188161526.db2.gz	CRVKFEZRRRRXID-RIYZIHGNSA-N	-1	0	232.239	1.993	1	30		BDEFRM
CC1(C)Cc2cc(CC(=O)NO)ccc2O1	ZINC000169345396	188161941	/nfs/dbraw/zinc/16/19/41/188161941.db2.gz	KZFZTDOHKBPBAT-UHFFFAOYSA-N	-1	0	221.256	1.448	1	30		BDEFRM
CC[C@@]1(c2ccccc2)OC(C(=O)[O-])=CC1=O	ZINC000038151421	171215714	/nfs/dbraw/zinc/21/57/14/171215714.db2.gz	SUHZZFNDVLWPTL-ZDUSSCGKSA-N	-1	0	232.235	1.860	1	30	in-vitro	BDEFRM
COc1cc2c(cc1OC)C([O-])=CC(=O)C2=O	ZINC000100402937	175024175	/nfs/dbraw/zinc/02/41/75/175024175.db2.gz	WSRTUVPRPAQBLP-UHFFFAOYSA-N	-1	0	234.207	1.368	3	30		BDEFRM
O=C([O-])CCCCC[C@@H]1NC(=O)N[C@@H]1CS	ZINC000003651438	560189283	/nfs/dbraw/zinc/18/92/83/560189283.db2.gz	ZARFDBYKHCOTRH-JGVFFNPUSA-N	-1	0	246.332	1.001	1	30	in-vitro	BDEFRM
C=C[C@@H](OS(=O)(=O)[O-])c1ccc(OC)cc1	ZINC000095099024	290756752	/nfs/dbraw/zinc/75/67/52/290756752.db2.gz	WCZRFAUMZPWFFV-SNVBAGLBSA-N	-1	0	244.268	1.742	1	30	biogenic,in-vitro	BDEFRM
N#Cc1c(-c2ccccc2Cl)nc(N)[n-]c1=O	ZINC000042966226	188122098	/nfs/dbraw/zinc/12/20/98/188122098.db2.gz	OPZJSHNDQMRLIS-UHFFFAOYSA-N	-1	0	246.657	1.956	1	30		BDEFRM
O=C([O-])C1=Cc2cc([N+](=O)[O-])ccc2CC1=O	ZINC000027192864	182427715	/nfs/dbraw/zinc/42/77/15/182427715.db2.gz	JRADPUSEXHKYKE-UHFFFAOYSA-N	-1	0	233.179	1.188	1	30		BDEFRM
CC1=C([O-])c2cc(O)c(O)cc2C(=O)C1=O	ZINC000014815154	168088396	/nfs/dbraw/zinc/08/83/96/168088396.db2.gz	NFPCJUXQJHJTIF-UHFFFAOYSA-N	-1	0	220.180	1.309	1	30	in-vitro	BDEFRM
Cc1cc2c(cc1C)C(=O)C([N+](=O)[O-])=C([O-])C2=O	ZINC000039215333	178285475	/nfs/dbraw/zinc/28/54/75/178285475.db2.gz	RZRXZWWJFUCFCY-UHFFFAOYSA-N	-1	0	247.206	1.729	1	30		BDEFRM
N#CCCc1cccc(C(=O)CC(=O)C(=O)[O-])c1	ZINC000013488693	188106488	/nfs/dbraw/zinc/10/64/88/188106488.db2.gz	FZYKLDPQTHCASB-UHFFFAOYSA-N	-1	0	245.234	1.369	1	30		BDEFRM
N#Cc1c(=O)[n-]sc1N1CCCCC1	ZINC000040763027	188118495	/nfs/dbraw/zinc/11/84/95/188118495.db2.gz	SGZMCGSDVDVDDI-UHFFFAOYSA-N	-1	0	209.274	1.711	1	30		BDEFRM
N#Cc1c(-c2cccc(Cl)c2)nc(N)[n-]c1=O	ZINC000042965549	188121985	/nfs/dbraw/zinc/12/19/85/188121985.db2.gz	MSPBCOCUYLPSAA-UHFFFAOYSA-N	-1	0	246.657	1.956	1	30		BDEFRM
N#CC(=N[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000066097412	181026709	/nfs/dbraw/zinc/02/67/09/181026709.db2.gz	LKRNKLPHKXUAEB-XYOKQWHBSA-N	-1	0	234.171	1.537	1	30		BDEFRM
N#C[C@H](C(=O)[O-])[C@H]1C(=O)Nc2ccc(F)cc21	ZINC000100947706	181063011	/nfs/dbraw/zinc/06/30/11/181063011.db2.gz	OBJNJNCPBZUIBA-CBAPKCEASA-N	-1	0	234.186	1.086	1	30		BDEFRM
N#Cc1c([O-])c2ccc(Cl)cc2[nH]c1=O	ZINC000100743771	181067924	/nfs/dbraw/zinc/06/79/24/181067924.db2.gz	IZOADMNXKLRAKL-SSDOTTSWSA-N	-1	0	220.615	1.615	1	30		BDEFRM
N#Cc1nc(-c2ccccc2C(=O)[O-])oc1N	ZINC000001649974	181166815	/nfs/dbraw/zinc/16/68/15/181166815.db2.gz	KURNYXGBEWVEEB-UHFFFAOYSA-N	-1	0	229.195	1.494	1	30		BDEFRM
O=[S@]1N=C(C[C@@H]2CCc3ccccc32)[N-]O1	ZINC000040505907	182964186	/nfs/dbraw/zinc/96/41/86/182964186.db2.gz	INABIXSHZIDRDY-FVMDXXJSSA-N	-1	0	236.296	1.619	1	30		BDEFRM
COC1=CC(=O)c2nc(SC)[n-]c2C1=O	ZINC000026282977	174012951	/nfs/dbraw/zinc/01/29/51/174012951.db2.gz	LICYKOHGASIRFZ-UHFFFAOYSA-N	-1	0	224.241	1.041	1	30		BDEFRM
COc1ccc(C(=O)C2=C([O-])CN(C)C2=O)cc1	ZINC000103214689	175046435	/nfs/dbraw/zinc/04/64/35/175046435.db2.gz	NINPTLDCXCDOJP-QXMHVHEDSA-N	-1	0	247.250	1.005	1	30		BDEFRM
COc1ccc2c(c1OC)C(=O)C([O-])=C(C)C2=O	ZINC000073166841	175221664	/nfs/dbraw/zinc/22/16/64/175221664.db2.gz	OZNDFIHQPNQYAW-UHFFFAOYSA-N	-1	0	248.234	1.915	1	30	biogenic,in-vitro	BDEFRM
COc1ccccc1[C@@H](S)[P@@](=O)([O-])O	ZINC000053314725	175346975	/nfs/dbraw/zinc/34/69/75/175346975.db2.gz	QXHIPTMANGQMPP-MRVPVSSYSA-N	-1	0	234.213	1.801	1	30	in-vivo	BDEFRM
Cc1ccc(C(=O)C=C(O)C(=O)[O-])c(C)c1	ZINC000101059009	178351981	/nfs/dbraw/zinc/35/19/81/178351981.db2.gz	NHVXQSBJTMQJPI-POHAHGRESA-N	-1	0	220.224	1.856	1	30		BDEFRM
CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)[n-]c2n1	ZINC000015937676	188106066	/nfs/dbraw/zinc/10/60/66/188106066.db2.gz	YCHYELKXHLWOPF-UHFFFAOYSA-N	-1	0	241.254	1.476	3	30		BDEFRM
CN1c2ccc(F)cc2[C@@H]([C@H](C#N)C(=O)[O-])C1=O	ZINC000100789202	172971995	/nfs/dbraw/zinc/97/19/95/172971995.db2.gz	XYTOZIXZZIBHEG-WPRPVWTQSA-N	-1	0	248.213	1.110	1	30		BDEFRM
C#CCc1cccc(C(=O)[O-])c1OC(C)=O	ZINC000028111219	188060145	/nfs/dbraw/zinc/06/01/45/188060145.db2.gz	WSTAJRBIKYXDPN-UHFFFAOYSA-N	-1	0	218.208	1.486	1	30		BDEFRM
C[C@@H](C(=O)[O-])N1CCCCC[C@@H](CS)C1=O	ZINC000027901591	581094790	/nfs/dbraw/zinc/09/47/90/581094790.db2.gz	FTMUZSUKYUNQTJ-IUCAKERBSA-N	-1	0	245.344	1.408	1	30		BDEFRM
Cc1[nH]nc(C(=O)[O-])c1Cc1cccc(C#N)c1	ZINC000095554207	179817353	/nfs/dbraw/zinc/81/73/53/179817353.db2.gz	XKAYUVJNVKCQOT-UHFFFAOYSA-N	-1	0	241.250	1.879	1	30		BDEFRM
C[C@H](C(=O)CCC(=O)[O-])[C@H](O)CCCCC=O	ZINC000095618248	188146885	/nfs/dbraw/zinc/14/68/85/188146885.db2.gz	AZUZXOSWBOBCJY-VHSXEESVSA-N	-1	0	244.287	1.177	1	30	endogenous,in-man	BDEFRM
O=[S@@]1N=C(Cc2cccc(Cl)c2)[N-]O1	ZINC000034489278	182968415	/nfs/dbraw/zinc/96/84/15/182968415.db2.gz	FJJUCOQZCYGPMU-CQSZACIVSA-N	-1	0	230.676	1.395	1	30		BDEFRM
CC1(C)C=C(C(=O)NCC(=O)[O-])C(C)(C)N1O	ZINC000102056743	167881773	/nfs/dbraw/zinc/88/17/73/167881773.db2.gz	DHYIRWDMPTWGGY-UHFFFAOYSA-N	-1	0	241.267	1.172	1	30		BDEFRM
C[C@@H](C(=O)[O-])N1CCCCC[C@H](CS)C1=O	ZINC000027901595	175624874	/nfs/dbraw/zinc/62/48/74/175624874.db2.gz	FTMUZSUKYUNQTJ-DTWKUNHWSA-N	-1	0	245.344	1.408	1	30		BDEFRM
C/C(=N\NC[C@@H](C)c1ccccc1)C(=O)[O-]	ZINC000029221659	188110230	/nfs/dbraw/zinc/11/02/30/188110230.db2.gz	BICIJNIFNFRXNR-QFPXSISXSA-N	-1	0	220.272	1.840	1	30		BDEFRM
COc1ccc2c(c1O)C(=O)C([O-])=C(C)C2=O	ZINC000073195993	175221185	/nfs/dbraw/zinc/22/11/85/175221185.db2.gz	QRRNDDYBYJDNRC-UHFFFAOYSA-N	-1	0	234.207	1.612	1	30	biogenic,in-vitro	BDEFRM
C[C@@H](O)CC[C@H]1C(C(=O)[O-])=CC(=O)CC1(C)C	ZINC000095910010	560059287	/nfs/dbraw/zinc/05/92/87/560059287.db2.gz	YLEVHHRYPWRIQH-KCJUWKMLSA-N	-1	0	240.299	1.774	1	30	biogenic,in-vitro	BDEFRM
Cc1cc(=O)n2[n-]c(N3CCCC3)c(C#N)c2n1	ZINC000096928793	178201907	/nfs/dbraw/zinc/20/19/07/178201907.db2.gz	CBDXRVGGEHWCMB-UHFFFAOYSA-N	-1	0	243.270	1.215	1	30		BDEFRM
CC(=O)N(O)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000013530348	188105979	/nfs/dbraw/zinc/10/59/79/188105979.db2.gz	UWUIRLDVHDDVLT-NSHDSACASA-N	-1	0	237.255	1.168	1	30		BDEFRM
CC1=C([O-])c2ccc(O)c(O)c2C(=O)C1=O	ZINC000014815160	168087850	/nfs/dbraw/zinc/08/78/50/168087850.db2.gz	WFQKUYOFSQOXMH-UHFFFAOYSA-N	-1	0	220.180	1.309	1	30		BDEFRM
C[C@@H](C(=O)CCC(=O)[O-])[C@H](O)CCCCC=O	ZINC000095618249	571797942	/nfs/dbraw/zinc/79/79/42/571797942.db2.gz	AZUZXOSWBOBCJY-NXEZZACHSA-N	-1	0	244.287	1.177	1	30	endogenous,in-man	BDEFRM
Cc1cc([C@@]2(C)OC(C(=O)[O-])=CC2=O)cs1	ZINC000038151361	178244073	/nfs/dbraw/zinc/24/40/73/178244073.db2.gz	NNWGOUJBCKZULC-LLVKDONJSA-N	-1	0	238.264	1.840	1	30	in-vitro	BDEFRM
CC(C=CC(=O)C1=C([O-])CN(C)C1=O)=CC(C)C	ZINC000101163643	188322542	/nfs/dbraw/zinc/32/25/42/188322542.db2.gz	UTKLZEQSPGLUCK-DTFVYRDTSA-N	-1	0	249.310	1.998	1	30		BDEFRM
N#Cc1cc(-n2cc(C(=O)[O-])cn2)ccc1O	ZINC000027992528	181082191	/nfs/dbraw/zinc/08/21/91/181082191.db2.gz	KWWAVZYQYBZPOO-UHFFFAOYSA-N	-1	0	229.195	1.148	1	30		BDEFRM
O=[S@@]1N=C(CC2=Cc3ccccc3CC2)[N-]O1	ZINC000004631927	182968454	/nfs/dbraw/zinc/96/84/54/182968454.db2.gz	WPAIORVTDLPEAT-QGZVFWFLSA-N	-1	0	248.307	1.918	1	30		BDEFRM
CC(=O)c1c(O)cc2c(c1O)C([O-])=CC(=O)C2=O	ZINC000013307232	166435741	/nfs/dbraw/zinc/43/57/41/166435741.db2.gz	IXQAWUYRVRFUFI-UHFFFAOYSA-N	-1	0	248.190	1.121	1	30		BDEFRM
COC(=O)C1C(=O)CCCCC=C1C(=O)[O-]	ZINC000005605366	173491957	/nfs/dbraw/zinc/49/19/57/173491957.db2.gz	SAJVYJZSIMLQSZ-KNMVDWKWSA-N	-1	0	226.228	1.557	1	30		BDEFRM
C[C@H](CS)C(=O)N1[C@@H]2C[C@@H]2CC[C@H]1C(=O)[O-]	ZINC000026266265	581094805	/nfs/dbraw/zinc/09/48/05/581094805.db2.gz	KWNIKUVLFYJNTG-RYPBNFRJSA-N	-1	0	243.328	1.016	1	30		BDEFRM
Cc1ccc([C@]2(C)OC(C(=O)[O-])=CC2=O)s1	ZINC000038151383	178926568	/nfs/dbraw/zinc/92/65/68/178926568.db2.gz	PXRNPXRNTIDHKJ-LLVKDONJSA-N	-1	0	238.264	1.840	1	30		BDEFRM
CC1(C)Cc2ccccc2C(/C(=N/[O-])C(N)=O)=N1	ZINC000096609548	187710641	/nfs/dbraw/zinc/71/06/41/187710641.db2.gz	AEYZGCDFSMSMSP-WJDWOHSUSA-N	-1	0	245.282	1.126	2	30		BDEFRM
[N-]=[N+]=Nc1ccc2[nH]c(=O)c([O-])cc(=O)c2c1	ZINC000027524300	188282921	/nfs/dbraw/zinc/28/29/21/188282921.db2.gz	WFUWKOCMCOZWJE-UHFFFAOYSA-N	-1	0	230.183	1.536	1	30		BDEFRM
CC(=O)C1=C([O-])C(C)(C)C(=O)C(C)C1=O	ZINC000101022977	188323066	/nfs/dbraw/zinc/32/30/66/188323066.db2.gz	FNQHCLOXMUUTGP-UHFFFAOYSA-N	-1	0	210.229	1.828	1	30		BDEFRM
O=[S@]1N=C(Cc2cccc(Cl)c2)[N-]O1	ZINC000034489279	182964874	/nfs/dbraw/zinc/96/48/74/182964874.db2.gz	FJJUCOQZCYGPMU-AWEZNQCLSA-N	-1	0	230.676	1.395	1	30		BDEFRM
C=CCN1c2ccccc2C([O-])=CS1(=O)=O	ZINC000036382977	132319271	/nfs/dbraw/zinc/31/92/71/132319271.db2.gz	CLJWLBXBKGSUOI-UHFFFAOYSA-N	-1	0	237.280	1.205	3	30		BDEFRM
CCc1n[n-]c(=NN=C(C(C)=O)C(C)=O)s1	ZINC000103217703	172060127	/nfs/dbraw/zinc/06/01/27/172060127.db2.gz	WXIAWIBRUJYOCV-UHFFFAOYSA-N	-1	0	240.288	1.046	1	30		BDEFRM
COc1cccc([C@]2(C)OC(C(=O)[O-])=CC2=O)c1	ZINC000040753436	175297256	/nfs/dbraw/zinc/29/72/56/175297256.db2.gz	KJRXFRPWDMVTLR-ZDUSSCGKSA-N	-1	0	248.234	1.478	1	30		BDEFRM
C[C@]1(c2ccc(F)cc2)OC(C(=O)[O-])=CC1=O	ZINC000038151411	177476801	/nfs/dbraw/zinc/47/68/01/177476801.db2.gz	XZXUIFUBIDTNOU-GFCCVEGCSA-N	-1	0	236.198	1.609	1	30		BDEFRM
Cc1cc([C@]2(C)OC(C(=O)[O-])=CC2=O)cs1	ZINC000038151363	178270194	/nfs/dbraw/zinc/27/01/94/178270194.db2.gz	NNWGOUJBCKZULC-NSHDSACASA-N	-1	0	238.264	1.840	1	30	in-vitro	BDEFRM
C=C[C@H](OS(=O)(=O)[O-])c1ccc(OC)cc1	ZINC000095099026	290756748	/nfs/dbraw/zinc/75/67/48/290756748.db2.gz	WCZRFAUMZPWFFV-JTQLQIEISA-N	-1	0	244.268	1.742	1	30	biogenic,in-vitro	BDEFRM
N#CC(=N[O-])C(=O)Nc1cc(F)cc(F)c1	ZINC000066098819	181025843	/nfs/dbraw/zinc/02/58/43/181025843.db2.gz	NBAICSYOZMMQNB-RIYZIHGNSA-N	-1	0	225.154	1.907	1	30		BDEFRM
N#Cc1cc(-c2ccncc2)c(C=NN)[n-]c1=O	ZINC000000006536	181082013	/nfs/dbraw/zinc/08/20/13/181082013.db2.gz	KJRKRHGTENMKAI-FRKPEAEDSA-N	-1	0	239.238	1.013	1	30		BDEFRM
N=C(N)Nc1nc2cc(Cl)c([O-])cc2s1	ZINC000084668832	181324378	/nfs/dbraw/zinc/32/43/78/181324378.db2.gz	MEBAUXSCUBCDCQ-UHFFFAOYSA-N	-1	0	242.691	1.560	1	30		BDEFRM
CC1=C/C(=N/OCC(=O)[O-])c2ccccc2C1=O	ZINC000000001678	168090208	/nfs/dbraw/zinc/09/02/08/168090208.db2.gz	JBOOHWBSLUXBQW-KAMYIIQDSA-N	-1	0	245.234	1.635	1	30	in-man	BDEFRM
COc1cccc(C(=O)C=C(O)C(=O)[O-])c1	ZINC000006740864	175239402	/nfs/dbraw/zinc/23/94/02/175239402.db2.gz	WXHPPJHLXFQRFK-TWGQIWQCSA-N	-1	0	222.196	1.248	1	30		BDEFRM
Cc1cc([O-])c(C(=O)/C=C/c2ccc[nH]2)c(=O)o1	ZINC000096916138	178194129	/nfs/dbraw/zinc/19/41/29/178194129.db2.gz	UKOPVUMACCHHAF-SNAWJCMRSA-N	-1	0	245.234	1.878	1	30		BDEFRM
N#CC(=NNc1ccccc1Cl)c1nnn[n-]1	ZINC000103272334	181024759	/nfs/dbraw/zinc/02/47/59/181024759.db2.gz	DWKYNSCLJLHCKC-MDWZMJQESA-N	-1	0	247.649	1.193	1	30		BDEFRM
N#CC(=NNc1ccc(Cl)cc1)c1nnn[n-]1	ZINC000103272335	181025287	/nfs/dbraw/zinc/02/52/87/181025287.db2.gz	BPYRDCGQTXCJJG-MDWZMJQESA-N	-1	0	247.649	1.193	1	30		BDEFRM
O=C([O-])C(O)=C1COc2ccccc2C1=O	ZINC000084704396	182415711	/nfs/dbraw/zinc/41/57/11/182415711.db2.gz	YRLRAIGVYRXSHV-UHFFFAOYSA-N	-1	0	220.180	1.002	1	30		BDEFRM
O=C([O-])C(O)=CC(=O)c1c[nH]c2ccccc12	ZINC000101511441	187630553	/nfs/dbraw/zinc/63/05/53/187630553.db2.gz	SELLASZPQWXBBE-WZUFQYTHSA-N	-1	0	231.207	1.877	1	30	in-vitro	BDEFRM
C[C@H](C(=O)[O-])N1CCCCC[C@H](CS)C1=O	ZINC000027901593	581094834	/nfs/dbraw/zinc/09/48/34/581094834.db2.gz	FTMUZSUKYUNQTJ-RKDXNWHRSA-N	-1	0	245.344	1.408	1	30		BDEFRM
Cc1cccc(C(=O)C2=C([O-])CN(C)C2=O)c1	ZINC000103214686	179001809	/nfs/dbraw/zinc/00/18/09/179001809.db2.gz	ZMDOFZZSFBDODD-QXMHVHEDSA-N	-1	0	231.251	1.305	1	30		BDEFRM
C=C1C(=O)C(=C([O-])[C@H](C)CC)C(=O)O[C@H]1C	ZINC000101530519	188253955	/nfs/dbraw/zinc/25/39/55/188253955.db2.gz	MBIXEABLQIFDCJ-SVRRBLITSA-N	-1	0	224.256	1.915	1	30		BDEFRM
Cn1cc(C(=O)CC(=O)C(=O)[O-])c2ccccc21	ZINC000103157516	180630446	/nfs/dbraw/zinc/63/04/46/180630446.db2.gz	QAQURMILWDHXIY-SDQBBNPISA-N	-1	0	245.234	1.888	1	30		BDEFRM
O=C([O-])[C@H](CS)Cc1ccccc1F	ZINC000026961431	182526015	/nfs/dbraw/zinc/52/60/15/182526015.db2.gz	PHJSEFFSDHUXJY-QMMMGPOBSA-N	-1	0	214.261	1.999	1	30		BDEFRM
C[C@@]1(c2ccccc2F)OC(C(=O)[O-])=CC1=O	ZINC000034511168	176547377	/nfs/dbraw/zinc/54/73/77/176547377.db2.gz	VUJKPKCBMUEMHQ-LBPRGKRZSA-N	-1	0	236.198	1.609	1	30		BDEFRM
CCC(CC)N(CC(=O)[O-])C(=O)[C@H](C)CS	ZINC000028259248	168369280	/nfs/dbraw/zinc/36/92/80/168369280.db2.gz	JAALLIFJGQBHNG-MRVPVSSYSA-N	-1	0	247.360	1.654	1	30		BDEFRM
CC(C)Oc1cccc(NC(=O)C(=O)[O-])c1C#N	ZINC000027850946	167306158	/nfs/dbraw/zinc/30/61/58/167306158.db2.gz	JLLYAPRYWQOYOK-UHFFFAOYSA-N	-1	0	248.238	1.369	1	30		BDEFRM
C[C@@H](C(=O)CCC(=O)[O-])[C@@H](O)CCCCC=O	ZINC000095618251	571797985	/nfs/dbraw/zinc/79/79/85/571797985.db2.gz	AZUZXOSWBOBCJY-ZJUUUORDSA-N	-1	0	244.287	1.177	1	30	endogenous,in-man	BDEFRM
CCCCCC[C@H]1NC(=O)C(C(C)=O)=C1[O-]	ZINC000103198236	168680104	/nfs/dbraw/zinc/68/01/04/168680104.db2.gz	PWMIAFDNVADUDC-URLRMUCDSA-N	-1	0	225.288	1.856	1	30		BDEFRM
N#C[C@H](C(=O)[O-])[C@@H]1C(=O)Nc2ccc(F)cc21	ZINC000013494077	181062387	/nfs/dbraw/zinc/06/23/87/181062387.db2.gz	OBJNJNCPBZUIBA-IONNQARKSA-N	-1	0	234.186	1.086	1	30		BDEFRM
C=CCc1ccc(OS(=O)(=O)[O-])c(OC)c1	ZINC000005999166	560204276	/nfs/dbraw/zinc/20/42/76/560204276.db2.gz	XWAZTQUZONPJEW-UHFFFAOYSA-N	-1	0	244.268	1.605	1	30	in-vitro	BDEFRM
Cc1ccccc1C(=O)C1=C([O-])CN(C)C1=O	ZINC000103213292	179243589	/nfs/dbraw/zinc/24/35/89/179243589.db2.gz	QMGIFRRXANITOF-QXMHVHEDSA-N	-1	0	231.251	1.305	1	30		BDEFRM
O=[S@@]1N=C(Cc2coc3ccccc23)[N-]O1	ZINC000034371944	182968180	/nfs/dbraw/zinc/96/81/80/182968180.db2.gz	ZEIXTBJVAASJRX-MRXNPFEDSA-N	-1	0	236.252	1.487	1	30		BDEFRM
C/C(=C\[C@@]1(C)SC([O-])=C(C)C1=O)CO	ZINC000053007724	168088750	/nfs/dbraw/zinc/08/87/50/168088750.db2.gz	WIXFJGBRGOGUJS-DFVUYQKZSA-N	-1	0	214.286	1.789	1	30		BDEFRM
CCOC(=O)[C@@]12C[C@@H]1/C(=N/[O-])c1ccccc1O2	ZINC000100310085	170263444	/nfs/dbraw/zinc/26/34/44/170263444.db2.gz	FXCTZFMSAHZQTR-AEVOQBFJSA-N	-1	0	247.250	1.579	3	30	in-vitro	BDEFRM
COc1ccc(-n2cc(C(=O)[O-])cn2)cc1C#N	ZINC000028000128	175043967	/nfs/dbraw/zinc/04/39/67/175043967.db2.gz	BXADALPTUAGGSH-UHFFFAOYSA-N	-1	0	243.222	1.451	1	30		BDEFRM
C[C@]1(c2cccc(F)c2)OC(C(=O)[O-])=CC1=O	ZINC000038151407	177478899	/nfs/dbraw/zinc/47/88/99/177478899.db2.gz	BLOJHYLVLSDXLQ-GFCCVEGCSA-N	-1	0	236.198	1.609	1	30		BDEFRM
Cc1[n-]oc(=O)c1N=Nc1ccccc1	ZINC000102034872	168136588	/nfs/dbraw/zinc/13/65/88/168136588.db2.gz	YCNZYEMBPKHYRV-FMIVXFBMSA-N	-1	0	203.201	1.387	3	30		BDEFRM
COc1cc2c(cc1OC)C([O-])=C(C)C(=O)C2=O	ZINC000014815156	175023740	/nfs/dbraw/zinc/02/37/40/175023740.db2.gz	BDYQSAYDRRQIOF-UHFFFAOYSA-N	-1	0	248.234	1.915	1	30		BDEFRM
C[C@H](C(=O)CCC(=O)[O-])[C@@H](O)CCCCC=O	ZINC000095618250	571797869	/nfs/dbraw/zinc/79/78/69/571797869.db2.gz	AZUZXOSWBOBCJY-UWVGGRQHSA-N	-1	0	244.287	1.177	1	30	endogenous,in-man	BDEFRM
Cc1csc([C@@]2(C)OC(C(=O)[O-])=CC2=O)c1	ZINC000034409432	179794984	/nfs/dbraw/zinc/79/49/84/179794984.db2.gz	IGVRQQOEOAUGSS-NSHDSACASA-N	-1	0	238.264	1.840	1	30		BDEFRM
COc1ccccc1[C@H](S)[P@@](=O)([O-])O	ZINC000053314722	175354329	/nfs/dbraw/zinc/35/43/29/175354329.db2.gz	QXHIPTMANGQMPP-QMMMGPOBSA-N	-1	0	234.213	1.801	1	30	in-vivo	BDEFRM
C[C@H](C(=O)[O-])N1CCCCC[C@@H](CS)C1=O	ZINC000027901588	581094778	/nfs/dbraw/zinc/09/47/78/581094778.db2.gz	FTMUZSUKYUNQTJ-BDAKNGLRSA-N	-1	0	245.344	1.408	1	30		BDEFRM
Cc1ccc2c(c1)C(=O)C([N+](=O)[O-])=C([O-])C2=O	ZINC000039215332	178942989	/nfs/dbraw/zinc/94/29/89/178942989.db2.gz	FLOFIBGBBYLPNI-UHFFFAOYSA-N	-1	0	233.179	1.420	1	30		BDEFRM
N#Cc1c([O-])c2ccc(Cl)cc2[nH]c1=O	ZINC000100743775	187803359	/nfs/dbraw/zinc/80/33/59/187803359.db2.gz	IZOADMNXKLRAKL-ZETCQYMHSA-N	-1	0	220.615	1.615	1	30		BDEFRM
O=C([O-])C(O)=CC(=O)c1ccccc1[N+](=O)[O-]	ZINC000101981294	188503512	/nfs/dbraw/zinc/50/35/12/188503512.db2.gz	APXXDBVLXHIFHL-UITAMQMPSA-N	-1	0	237.167	1.304	1	30		BDEFRM
N#C[C@H](N)CCSCCCCC(=O)[O-]	ZINC000096928968	181064698	/nfs/dbraw/zinc/06/46/98/181064698.db2.gz	UJNLMABKSWHKOY-MRVPVSSYSA-N	-1	0	216.306	1.215	1	30		BDEFRM
O=C(C[C@@H]1C=Cc2ccccc2NC1=O)NO	ZINC000029238755	182017130	/nfs/dbraw/zinc/01/71/30/182017130.db2.gz	YOIMZLWGIMYVAP-VIFPVBQESA-N	-1	0	232.239	1.164	1	30		BDEFRM
Cc1cccc([C@@]2(C)OC(C(=O)[O-])=CC2=O)c1	ZINC000038151401	179191434	/nfs/dbraw/zinc/19/14/34/179191434.db2.gz	UOXNSDQVISINNS-CYBMUJFWSA-N	-1	0	232.235	1.778	1	30		BDEFRM