smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C=C([O-])C(=O)C(c2c[nH]c3ccc(Cl)cc32)C1=O	ZINC000043284926	174996881	/nfs/dbraw/zinc/99/68/81/174996881.db2.gz	SEKVTANQGMHIRR-UHFFFAOYSA-N	-1	0	289.674	2.684	1	30		CFEFRM
CCCCCCC[C@H](C[P@@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-]	ZINC000044323463	175163209	/nfs/dbraw/zinc/16/32/09/175163209.db2.gz	YPILDURZUUKHOF-WDEREUQCSA-N	-1	0	279.317	2.623	1	30		CFEFRM
O=C([O-])CCc1ccc(C#Cc2ccnc(F)c2)cc1	ZINC000072117998	176319003	/nfs/dbraw/zinc/31/90/03/176319003.db2.gz	DVZPUDJNVCUGQO-UHFFFAOYSA-N	-1	0	269.275	2.638	1	30		CFEFRM
C[C@@]1(C(=O)[O-])CCC[C@]2(C)[C@H]3CCC(=O)C=C3[C@@H](O)C[C@@H]12	ZINC000070451222	560048854	/nfs/dbraw/zinc/04/88/54/560048854.db2.gz	UQDRWSKYMXNNHX-AZGDMVHKSA-N	-1	0	292.375	2.554	1	30	biogenic,in-vitro	CFEFRM
O=C1c2ccccc2C(=O)C(Nc2ccccc2)=C1[O-]	ZINC000096914468	185129231	/nfs/dbraw/zinc/12/92/31/185129231.db2.gz	BFDCIZJVEBXKKA-UHFFFAOYSA-N	-1	0	265.268	2.947	1	30		CFEFRM
CC1(C)CC(=O)C(C(=O)Nc2cccs2)=C([O-])C1	ZINC000005734404	170135274	/nfs/dbraw/zinc/13/52/74/170135274.db2.gz	LENYKBVLHFAGSS-UHFFFAOYSA-N	-1	0	265.334	2.888	1	30		CFEFRM
O=C([O-])c1ccc(NN=Cc2ccc3nccnc3c2)cc1	ZINC000035465744	172212844	/nfs/dbraw/zinc/21/28/44/172212844.db2.gz	YARNNPMHKWLMOC-GRSHGNNSSA-N	-1	0	292.298	2.774	1	30		CFEFRM
COc1cc(C#Cc2ccc(CCC(=O)[O-])cc2)ccn1	ZINC000072116994	176318678	/nfs/dbraw/zinc/31/86/78/176318678.db2.gz	IAGIKUMNVFEAKO-UHFFFAOYSA-N	-1	0	281.311	2.507	1	30		CFEFRM
Cc1cnc(F)cc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000072142331	176323735	/nfs/dbraw/zinc/32/37/35/176323735.db2.gz	XNROIMFDVRJKEX-UHFFFAOYSA-N	-1	0	283.302	2.946	1	30		CFEFRM
CC1CCN(c2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)CC1	ZINC000008623074	134669227	/nfs/dbraw/zinc/66/92/27/134669227.db2.gz	CVHXUJXFNBZJLC-UHFFFAOYSA-N	-1	0	294.358	2.545	3	30		CFEFRM
O=C1C=C([O-])C(=O)C(c2c[nH]c3cc(Cl)ccc32)C1=O	ZINC000036176177	172496575	/nfs/dbraw/zinc/49/65/75/172496575.db2.gz	MUHQUBNBSBFKRL-UHFFFAOYSA-N	-1	0	289.674	2.684	1	30		CFEFRM
CC(C)CC([O-])=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O	ZINC000102230419	560052324	/nfs/dbraw/zinc/05/23/24/560052324.db2.gz	PZTZKUAPDKQTOI-UHFFFAOYSA-N	-1	0	266.337	2.618	1	30	biogenic,in-vitro	CFEFRM
CC(C)=CCC1=C([O-])C(O)C(=C(O)CCC(C)C)C1=O	ZINC000100772838	571816957	/nfs/dbraw/zinc/81/69/57/571816957.db2.gz	NFUYEMRFZRYITM-NHYWBVRUSA-N	-1	0	280.364	2.720	1	30	endogenous,in-man	CFEFRM
C/C(=C\CC1=C(C)C(=O)CC[C@@]1(C)CO)CCC(=O)[O-]	ZINC000095099630	290852442	/nfs/dbraw/zinc/85/24/42/290852442.db2.gz	HRWLNMJNLNYNRZ-VBGPOXQHSA-N	-1	0	280.364	2.866	1	30	biogenic,in-vitro	CFEFRM
O=[S@@]1N=C(Cc2cc3ccccc3cc2Cl)[N-]O1	ZINC000013889117	170606670	/nfs/dbraw/zinc/60/66/70/170606670.db2.gz	MMPQIPDNOSQEJW-GOSISDBHSA-N	-1	0	280.736	2.548	1	30		CFEFRM
O=C1Cc2ccc(-c3ccc(F)c(F)c3)cc2C(=O)N1[O-]	ZINC000073199878	176461263	/nfs/dbraw/zinc/46/12/63/176461263.db2.gz	LRFDMUAXVAUHEX-UHFFFAOYSA-N	-1	0	289.237	2.546	1	30		CFEFRM
O=C([O-])c1ccc(/N=C/c2cc3ccccc3[nH]c2=O)cc1	ZINC000095595005	185013668	/nfs/dbraw/zinc/01/36/68/185013668.db2.gz	CSXSKQRJIMWQLR-VCHYOVAHSA-N	-1	0	292.294	2.977	1	30		CFEFRM
COc1ccc2[nH]c(=O)c(N=Nc3ccccc3)c([O-])c2c1	ZINC000096910592	185129560	/nfs/dbraw/zinc/12/95/60/185129560.db2.gz	ZBEAPLZIKLJXKY-RGEXLXHISA-N	-1	0	295.298	2.948	1	30		CFEFRM
C/C(=C/C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000045261797	175337196	/nfs/dbraw/zinc/33/71/96/175337196.db2.gz	IEEMCGPTKHURAP-SREVYHEPSA-N	-1	0	276.675	2.589	1	30		CFEFRM
O=C([O-])COc1ccc(Cl)cc1C#Cc1cccnc1	ZINC000073196594	518201474	/nfs/dbraw/zinc/20/14/74/518201474.db2.gz	BFEGOKJFNWEHDR-UHFFFAOYSA-N	-1	0	287.702	2.598	1	30		CFEFRM
COc1cccc(/C=C/C(=O)c2ccc(N)cc2[O-])c1	ZINC000096914993	185129049	/nfs/dbraw/zinc/12/90/49/185129049.db2.gz	CZYXMEHQSQXSSV-VMPITWQZSA-N	-1	0	269.300	2.879	1	30		CFEFRM
O=C([O-])c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000033921140	171826513	/nfs/dbraw/zinc/82/65/13/171826513.db2.gz	PKSIGRHGOAUKCG-DHDCSXOGSA-N	-1	0	285.259	2.739	1	30		CFEFRM
CCCCCCC[C@@H](C[P@@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-]	ZINC000044324028	175163335	/nfs/dbraw/zinc/16/33/35/175163335.db2.gz	YPILDURZUUKHOF-MNOVXSKESA-N	-1	0	279.317	2.623	1	30		CFEFRM
C[C@]1(c2cc(Cl)ccc2Cl)OC(C(=O)[O-])=CC1=O	ZINC000040585099	174345704	/nfs/dbraw/zinc/34/57/04/174345704.db2.gz	NLWVUJBQWNYFGM-GFCCVEGCSA-N	-1	0	287.098	2.776	1	30		CFEFRM
CC(=O)C1=C([O-])SC(=Cc2cccc(F)c2)C1=O	ZINC000043300195	175001233	/nfs/dbraw/zinc/00/12/33/175001233.db2.gz	VAITUGAHTKNFDA-POHAHGRESA-N	-1	0	264.277	2.841	1	30		CFEFRM
C[C@H]1CCCCC1N=Nc1nc(C(=O)[O-])cs1	ZINC000101823808	185760647	/nfs/dbraw/zinc/76/06/47/185760647.db2.gz	JTJSFGLQIDWGHW-LJVSZVHQSA-N	-1	0	253.327	2.819	1	30		CFEFRM
N#CC(=C([O-])C(=O)Nc1ccccc1)c1ccccc1	ZINC000006575691	170214916	/nfs/dbraw/zinc/21/49/16/170214916.db2.gz	CZICASJWDGLBRP-AWEZNQCLSA-N	-1	0	264.284	2.502	1	30		CFEFRM
O=C([O-])c1ccccc1/N=C\c1ccc(O)c(O)c1	ZINC000040975956	174443892	/nfs/dbraw/zinc/44/38/92/174443892.db2.gz	RZIOVEOWDGMFTE-NVNXTCNLSA-N	-1	0	257.245	2.547	1	30		CFEFRM
O=C([O-])COc1ccc(Cl)cc1C#Cc1ccccn1	ZINC000073196251	176460069	/nfs/dbraw/zinc/46/00/69/176460069.db2.gz	KQAOTXSAPAPKRC-UHFFFAOYSA-N	-1	0	287.702	2.598	1	30		CFEFRM
C[C@H](/C=C/C(=O)c1ccc(N)cc1)C[C@H](C)C(=O)[O-]	ZINC000101641224	185751729	/nfs/dbraw/zinc/75/17/29/185751729.db2.gz	JNYXIBXBHMJEBQ-RHAQGCAPSA-N	-1	0	261.321	2.755	1	30		CFEFRM
N#CCc1nc(-c2cc3ccc([O-])cc3oc2=O)cs1	ZINC000001509468	169710542	/nfs/dbraw/zinc/71/05/42/169710542.db2.gz	IHGHQLNYOLXWNA-UHFFFAOYSA-N	-1	0	284.296	2.688	1	30		CFEFRM
CC1=c2c(cc3c(c2O)C(=O)C=CC=3)C[C@H](CC(=O)[O-])O1	ZINC000013461971	560217123	/nfs/dbraw/zinc/21/71/23/560217123.db2.gz	HHXSOTFPYPQSBU-LLVKDONJSA-N	-1	0	286.283	2.510	1	30	in-vitro	CFEFRM
N#Cc1ccc(C2CCN(C(=S)[S-])CC2)cc1	ZINC000095587175	185012083	/nfs/dbraw/zinc/01/20/83/185012083.db2.gz	PNXYJCAJPFIKQS-UHFFFAOYSA-N	-1	0	262.403	2.952	1	30		CFEFRM
CC(=O)C1=C([O-])C(=Cc2cccs2)SC1=O	ZINC000043834102	175114990	/nfs/dbraw/zinc/11/49/90/175114990.db2.gz	OFTORPXECBHGBW-YVMONPNESA-N	-1	0	252.316	2.764	1	30		CFEFRM
C/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000045261794	175337041	/nfs/dbraw/zinc/33/70/41/175337041.db2.gz	IEEMCGPTKHURAP-VOTSOKGWSA-N	-1	0	276.675	2.589	1	30		CFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2C1	ZINC000095912002	290850162	/nfs/dbraw/zinc/85/01/62/290850162.db2.gz	GQPJZGWMHPSVIQ-QVHKTLOISA-N	-1	0	250.338	2.761	1	30	biogenic,in-vitro	CFEFRM
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccccc1[O-]	ZINC000005846518	170146744	/nfs/dbraw/zinc/14/67/44/170146744.db2.gz	SALSDRIUUMVHAX-FNORWQNLSA-N	-1	0	259.217	2.790	1	30		CFEFRM
CCCCOc1ccc(-n2cc(C(=O)[O-])cn2)cc1C#N	ZINC000027991993	171542318	/nfs/dbraw/zinc/54/23/18/171542318.db2.gz	IVXGLGYDWAUQOP-UHFFFAOYSA-N	-1	0	285.303	2.621	1	30		CFEFRM
O=[S@]1N=C(Cc2ccc3cc(F)ccc3c2Cl)[N-]O1	ZINC000040454760	174267030	/nfs/dbraw/zinc/26/70/30/174267030.db2.gz	UXWBFVQGNIYWGL-IBGZPJMESA-N	-1	0	298.726	2.687	1	30		CFEFRM
CCCCCCCCCCS(=O)(=O)[N-]C(C)=O	ZINC000043450615	175048890	/nfs/dbraw/zinc/04/88/90/175048890.db2.gz	NXFTWUNZUSCGKR-UHFFFAOYSA-N	-1	0	263.403	2.593	1	30		CFEFRM
Cc1c(F)nccc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000072118685	176319319	/nfs/dbraw/zinc/31/93/19/176319319.db2.gz	OYFLGUKVSMZHRL-UHFFFAOYSA-N	-1	0	283.302	2.946	1	30		CFEFRM
CC(C)=CCC1=C([O-])C(O)C(=C(O)CCC(C)C)C1=O	ZINC000014679004	571718079	/nfs/dbraw/zinc/71/80/79/571718079.db2.gz	NFUYEMRFZRYITM-IAQYHMDHSA-N	-1	0	280.364	2.720	1	30	endogenous,in-man	CFEFRM
O=C([O-])CCc1ccc(C#Cc2ccccc2CCO)cc1	ZINC000095598181	185015071	/nfs/dbraw/zinc/01/50/71/185015071.db2.gz	RUXGNTWWKFOXFD-UHFFFAOYSA-N	-1	0	294.350	2.638	1	30		CFEFRM
CC(C)(C(=O)[O-])c1ccc(-c2ccc(C#N)cn2)cc1	ZINC000096929163	185132466	/nfs/dbraw/zinc/13/24/66/185132466.db2.gz	VFAKDGXFMHIBHN-UHFFFAOYSA-N	-1	0	266.300	2.982	1	30		CFEFRM
O=C([O-])c1ccc(COc2cccc(/C=N/O)c2)cc1	ZINC000006882695	170252986	/nfs/dbraw/zinc/25/29/86/170252986.db2.gz	SASMDDRZXNRSJR-CXUHLZMHSA-N	-1	0	271.272	2.772	1	30		CFEFRM
CC1=C(S[C@@H](C)C(=O)[O-])C(=O)c2ccccc2C1=O	ZINC000028461380	171558938	/nfs/dbraw/zinc/55/89/38/171558938.db2.gz	WTHMUBUXTRZTIK-QMMMGPOBSA-N	-1	0	276.313	2.546	1	30		CFEFRM
O=[S@]1N=C(Cc2cc3cc(Cl)ccc3s2)[N-]O1	ZINC000034371930	171838227	/nfs/dbraw/zinc/83/82/27/171838227.db2.gz	WNVKJUXCUFAWPP-KRWDZBQOSA-N	-1	0	286.765	2.609	1	30		CFEFRM
O=[S@]1N=C(Cc2ccc3ccc(Cl)cc3c2)[N-]O1	ZINC000040454638	174267319	/nfs/dbraw/zinc/26/73/19/174267319.db2.gz	MZJFMQGDIBSBSZ-SFHVURJKSA-N	-1	0	280.736	2.548	1	30		CFEFRM
O=[S@]1N=C(Cc2cc3ccccc3cc2Cl)[N-]O1	ZINC000000012128	169506031	/nfs/dbraw/zinc/50/60/31/169506031.db2.gz	MMPQIPDNOSQEJW-SFHVURJKSA-N	-1	0	280.736	2.548	1	30		CFEFRM
O=C([O-])[C@H](CSCCS)Cc1ccccc1	ZINC000027655424	171527280	/nfs/dbraw/zinc/52/72/80/171527280.db2.gz	XDOXYNHQBUAETK-NSHDSACASA-N	-1	0	256.392	2.593	1	30		CFEFRM
CCOC(=O)C=CC(C)=C[C@@]1(C)SC([O-])=C(C)C1=O	ZINC000053166147	520400356	/nfs/dbraw/zinc/40/03/56/520400356.db2.gz	HLWBSRYOYLPQMR-PAMVGZKNSA-N	-1	0	282.361	2.916	1	30		CFEFRM
O=C(/C=C/c1ccc(O)cc1O)c1ccccc1[O-]	ZINC000006567781	170214104	/nfs/dbraw/zinc/21/41/04/170214104.db2.gz	ZLEFYDUXMWKPSH-SOFGYWHQSA-N	-1	0	256.257	2.700	1	30		CFEFRM
O=C1C=C([O-])C(=O)C(c2c[nH]c3c2cccc3Cl)C1=O	ZINC000043833631	175114938	/nfs/dbraw/zinc/11/49/38/175114938.db2.gz	GZFWIQBPVVYFFU-UHFFFAOYSA-N	-1	0	289.674	2.684	1	30		CFEFRM
CCCCCCC[C@@H](C[P@@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-]	ZINC000044323458	175163197	/nfs/dbraw/zinc/16/31/97/175163197.db2.gz	YPILDURZUUKHOF-QWRGUYRKSA-N	-1	0	279.317	2.623	1	30		CFEFRM
C[C@@H](Sc1nc2cc(C#N)ccc2s1)C(=O)[O-]	ZINC000045300600	175354798	/nfs/dbraw/zinc/35/47/98/175354798.db2.gz	DJRJUDITOYAOMM-ZCFIWIBFSA-N	-1	0	264.331	2.733	1	30		CFEFRM
O=c1[nH][n-]c(-c2cccnc2)c1N=Nc1ccccc1Cl	ZINC000049109717	527514948	/nfs/dbraw/zinc/51/49/48/527514948.db2.gz	OKHACMSLTMIQKI-UHFFFAOYSA-N	-1	0	299.721	2.877	1	30		CFEFRM
CC(C)=CCC1=C([O-])C(=O)c2c(O)ccc(O)c2C1=O	ZINC000014819536	560098942	/nfs/dbraw/zinc/09/89/42/560098942.db2.gz	KNOSIOWNDGUGFJ-UHFFFAOYSA-N	-1	0	274.272	2.645	1	30	endogenous,in-man	CFEFRM
C[C@@]1(C(=O)[O-])CCC[C@]2(C)[C@H]3CCC(=O)C=C3[C@H](O)C[C@@H]12	ZINC000015114211	560228351	/nfs/dbraw/zinc/22/83/51/560228351.db2.gz	UQDRWSKYMXNNHX-JYXJIEJFSA-N	-1	0	292.375	2.554	1	30	biogenic,in-vitro	CFEFRM
CCOC(=O)C(CCCC(=O)[O-])=NNc1ccc(C)cc1	ZINC000082152180	177924222	/nfs/dbraw/zinc/92/42/22/177924222.db2.gz	BCJXRHSQFGELMD-LGMDPLHJSA-N	-1	0	292.335	2.581	1	30		CFEFRM
O=C([O-])c1cc(/C=N/O)ccc1OCc1ccccc1	ZINC000033317242	171782656	/nfs/dbraw/zinc/78/26/56/171782656.db2.gz	BSLSASRXEZEIAB-CXUHLZMHSA-N	-1	0	271.272	2.772	1	30		CFEFRM
C[C@@]1(c2cc(Cl)ccc2Cl)OC(C(=O)[O-])=CC1=O	ZINC000040585097	174345658	/nfs/dbraw/zinc/34/56/58/174345658.db2.gz	NLWVUJBQWNYFGM-LBPRGKRZSA-N	-1	0	287.098	2.776	1	30		CFEFRM
COc1ccc2c(c1)/C(=N\[O-])c1c-2c(=O)[nH]c2ccccc12	ZINC000071331424	176124864	/nfs/dbraw/zinc/12/48/64/176124864.db2.gz	KYTFMKJFHHKWNV-KNTRCKAVSA-N	-1	0	292.294	2.744	1	30		CFEFRM
Cc1cnc(F)c(C#Cc2ccc(CCC(=O)[O-])cc2)c1	ZINC000072116793	176318897	/nfs/dbraw/zinc/31/88/97/176318897.db2.gz	RONMIEGYFXCWGN-UHFFFAOYSA-N	-1	0	283.302	2.946	1	30		CFEFRM
O=c1[nH][n-]c(-c2ccccn2)c1N=Nc1ccccc1Cl	ZINC000049033427	527514310	/nfs/dbraw/zinc/51/43/10/527514310.db2.gz	KFADHJWWOZAJPQ-UHFFFAOYSA-N	-1	0	299.721	2.877	1	30		CFEFRM
Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c([O-])c1	ZINC000096914971	185128838	/nfs/dbraw/zinc/12/88/38/185128838.db2.gz	LTGHUCXBXDWDCH-ORCRQEGFSA-N	-1	0	283.283	2.599	1	30		CFEFRM
CC(=NNc1ccccc1)c1c(C)onc1C(=O)[O-]	ZINC000045389798	175375141	/nfs/dbraw/zinc/37/51/41/175375141.db2.gz	ZVLNOUYWFKFJDB-RIYZIHGNSA-N	-1	0	259.265	2.517	1	30		CFEFRM
O=[S@@]1N=C(Cc2ccc3cc(F)ccc3c2Cl)[N-]O1	ZINC000040454763	174267213	/nfs/dbraw/zinc/26/72/13/174267213.db2.gz	UXWBFVQGNIYWGL-LJQANCHMSA-N	-1	0	298.726	2.687	1	30		CFEFRM
COc1cc(O)cc([O-])c1C(=O)/C=C/c1ccco1	ZINC000045339380	175361095	/nfs/dbraw/zinc/36/10/95/175361095.db2.gz	SGFMUXNSCMSNGU-SNAWJCMRSA-N	-1	0	260.245	2.596	1	30		CFEFRM
O=C([O-])CCc1ccc(C#Cc2ccnc(Cl)n2)cc1	ZINC000072142720	176323341	/nfs/dbraw/zinc/32/33/41/176323341.db2.gz	WOYQYFYAHJQHMC-UHFFFAOYSA-N	-1	0	286.718	2.547	1	30		CFEFRM
CC(=O)C=C1C(=O)c2ccccc2C([O-])=C1Br	ZINC000095555856	185008123	/nfs/dbraw/zinc/00/81/23/185008123.db2.gz	GVBUFMHLJNLWQO-UHFFFAOYSA-N	-1	0	293.116	2.694	1	30		CFEFRM
O=C([O-])c1c(O)csc1Nc1ccc2ccccc2c1	ZINC000101701157	185755284	/nfs/dbraw/zinc/75/52/84/185755284.db2.gz	FKKULCPACZKDHE-UHFFFAOYSA-N	-1	0	285.324	2.864	1	30		CFEFRM
C[C@@H]1CCCCC1N=Nc1nc(C(=O)[O-])cs1	ZINC000101823804	185760705	/nfs/dbraw/zinc/76/07/05/185760705.db2.gz	JTJSFGLQIDWGHW-BMLANZLASA-N	-1	0	253.327	2.819	1	30		CFEFRM
O=[S@@]1N=C(Cc2ccc3ccc(Cl)cc3c2)[N-]O1	ZINC000040454642	174267016	/nfs/dbraw/zinc/26/70/16/174267016.db2.gz	MZJFMQGDIBSBSZ-GOSISDBHSA-N	-1	0	280.736	2.548	1	30		CFEFRM
N#Cc1cccc(-c2ccc(CC[C@@H](O)CC(=O)[O-])cc2)c1	ZINC000045287159	175354030	/nfs/dbraw/zinc/35/40/30/175354030.db2.gz	WILNYVYWCSPWAP-QGZVFWFLSA-N	-1	0	295.338	2.993	1	30	in-vivo	CFEFRM
C=C(C)C(=O)c1ccc(O[C@H](C)C(=O)[O-])cc1Cl	ZINC000028713749	171571880	/nfs/dbraw/zinc/57/18/80/171571880.db2.gz	BGZMTZZCFKBGRR-MRVPVSSYSA-N	-1	0	268.696	2.951	1	30		CFEFRM
N#Cc1ccc(-c2ccc(CC[C@H](O)CC(=O)[O-])cc2)cc1	ZINC000045317963	175359117	/nfs/dbraw/zinc/35/91/17/175359117.db2.gz	YDAZWMGCTBJQEO-KRWDZBQOSA-N	-1	0	295.338	2.993	1	30	in-vivo	CFEFRM
O=C([O-])CC1(C/N=C/c2ccccn2)CCCCC1	ZINC000103217871	185817466	/nfs/dbraw/zinc/81/74/66/185817466.db2.gz	FQVWXFXTJYJVCJ-LFIBNONCSA-N	-1	0	260.337	2.926	1	30		CFEFRM
O=C([O-])C[C@H](CSCCS)Cc1ccccc1	ZINC000027647598	171526276	/nfs/dbraw/zinc/52/62/76/171526276.db2.gz	HUCFVZGDDCSLHK-GFCCVEGCSA-N	-1	0	270.419	2.983	1	30		CFEFRM
O=C1C=C([O-])C(=O)C(c2c3ccccc3[nH]c2C2CC2)C1=O	ZINC000043815645	175112210	/nfs/dbraw/zinc/11/22/10/175112210.db2.gz	NDLCCAAHPFLNKS-UHFFFAOYSA-N	-1	0	295.294	2.908	1	30		CFEFRM
N#Cc1ccc(-c2ccc(CC[C@@H](O)CC(=O)[O-])cc2)cc1	ZINC000045317967	175358771	/nfs/dbraw/zinc/35/87/71/175358771.db2.gz	YDAZWMGCTBJQEO-QGZVFWFLSA-N	-1	0	295.338	2.993	1	30	in-vivo	CFEFRM
O=c1[nH][n-]c(-c2ccncc2)c1N=Nc1ccccc1Cl	ZINC000049033430	527514926	/nfs/dbraw/zinc/51/49/26/527514926.db2.gz	NYVGYTBEZXYMJT-UHFFFAOYSA-N	-1	0	299.721	2.877	1	30		CFEFRM
CC(C)=CCC1=C([O-])c2c(O)cccc2C(=O)C1=O	ZINC000015115150	560228489	/nfs/dbraw/zinc/22/84/89/560228489.db2.gz	XOFJIZXNAOYRAW-UHFFFAOYSA-N	-1	0	258.273	2.940	1	30	biogenic,in-vitro	CFEFRM
O=C([O-])CCc1ccc(C#Cc2ccccc2CO)cc1	ZINC000095596920	185015754	/nfs/dbraw/zinc/01/57/54/185015754.db2.gz	BGYHRAMMUCXREZ-UHFFFAOYSA-N	-1	0	280.323	2.596	1	30		CFEFRM
Cc1cc([O-])c(C=NNc2ccccc2Cl)c(=O)o1	ZINC000008681089	170345166	/nfs/dbraw/zinc/34/51/66/170345166.db2.gz	KQGNPEBRJDJPJP-VIZOYTHASA-N	-1	0	278.695	2.753	1	30		CFEFRM
Cn1ccccc1=NN=Cc1cc(Cl)cc(Cl)c1[O-]	ZINC000013556308	170561943	/nfs/dbraw/zinc/56/19/43/170561943.db2.gz	KCVJJBHUACWBQR-UHFFFAOYSA-O	-1	0	297.165	2.970	1	30		CFEFRM
Cc1ccc2c(c1CCC(=O)[O-])C(=O)C(=O)C(C(C)C)=C2	ZINC000026655947	171495145	/nfs/dbraw/zinc/49/51/45/171495145.db2.gz	DRUMDYKLHZDDDV-UHFFFAOYSA-N	-1	0	286.327	2.817	1	30		CFEFRM
O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Cl)=C1Cl	ZINC000026166489	171474112	/nfs/dbraw/zinc/47/41/12/171474112.db2.gz	PXCDFHDNVMXKSR-UHFFFAOYSA-N	-1	0	294.097	2.540	1	30		CFEFRM
COc1ccc(/C=C/C(C)=N/O[C@@H](C)C(=O)[O-])cc1	ZINC000049781441	523404306	/nfs/dbraw/zinc/40/43/06/523404306.db2.gz	AVCGEZFHMFINCZ-HYOVBJHCSA-N	-1	0	263.293	2.574	1	30		CFEFRM
COc1cc([O-])c(C=O)cc1C(=O)/C=C/c1ccc(O)cc1	ZINC000014612778	560223027	/nfs/dbraw/zinc/22/30/27/560223027.db2.gz	BEHXEFBQMCUZNX-QPJJXVBHSA-N	-1	0	298.294	2.815	1	30	biogenic,in-vitro	CFEFRM
C/C(=C\CC1=C(C)C(=O)CC[C@]1(C)CO)CCC(=O)[O-]	ZINC000095099629	290852430	/nfs/dbraw/zinc/85/24/30/290852430.db2.gz	HRWLNMJNLNYNRZ-TUJADDFYSA-N	-1	0	280.364	2.866	1	30	biogenic,in-vitro	CFEFRM
CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCC#N)C(=O)[O-]	ZINC000026025647	171471453	/nfs/dbraw/zinc/47/14/53/171471453.db2.gz	BPNOUXHRXBQREP-HQQGHWSLSA-N	-1	0	278.352	2.591	1	30		CFEFRM
O=C([O-])[C@H](C/C(=N\O)c1ccccn1)Cc1ccccc1	ZINC000027645760	171526353	/nfs/dbraw/zinc/52/63/53/171526353.db2.gz	OIEMHCDQXCUIAM-BWVAZPDUSA-N	-1	0	284.315	2.594	1	30		CFEFRM
C=C(C)[C@H]1CC2=C(C(=O)[O-])CCC[C@]2(C)[C@@H](O)C1	ZINC000014451780	560221701	/nfs/dbraw/zinc/22/17/01/560221701.db2.gz	HGHWFNSENQPIOA-XEGUGMAKSA-N	-1	0	250.338	2.905	1	30	biogenic,in-vitro	CFEFRM
CC(=O)CC[C@H]1[C@H](C)CC[C@@H]([C@@H](C)C(=O)[O-])[C@@H]1C=O	ZINC000095909413	560059869	/nfs/dbraw/zinc/05/98/69/560059869.db2.gz	DMZHAADYDKDPOU-QKGWFMCXSA-N	-1	0	268.353	2.554	1	30	biogenic,in-vitro	CFEFRM
CC(C)=CCC1=C([O-])C(O)C(=C(O)CCC(C)C)C1=O	ZINC000014679001	571718176	/nfs/dbraw/zinc/71/81/76/571718176.db2.gz	NFUYEMRFZRYITM-XHDPSFHLSA-N	-1	0	280.364	2.720	1	30	endogenous,in-man	CFEFRM
O=C([O-])CCc1ccc(C#Cc2cccc(O)c2)cc1	ZINC000095593544	185014761	/nfs/dbraw/zinc/01/47/61/185014761.db2.gz	SOJAOMYRFPLLMC-UHFFFAOYSA-N	-1	0	266.296	2.809	1	30		CFEFRM
C=C1C(=O)C(=O)C([C@@]2(C)CCCC2(C)C)=C([O-])C1O	ZINC000085596732	179099952	/nfs/dbraw/zinc/09/99/52/179099952.db2.gz	KPGNDTNKPQVYPN-OAHLLOKOSA-N	-1	0	264.321	2.999	1	30		CFEFRM
[O-]/N=C/c1onc2c1CCO[C@@H]2c1ccccc1Cl	ZINC000103187060	185815333	/nfs/dbraw/zinc/81/53/33/185815333.db2.gz	SFMYRLCLNDVNJG-BKNIFWKGSA-N	-1	0	278.695	2.798	1	30		CFEFRM
CC(=O)C1=C([O-])SC(=Cc2ccc(C#N)cc2)C1=O	ZINC000043300274	175000832	/nfs/dbraw/zinc/00/08/32/175000832.db2.gz	KNXQDBLTIYINIQ-WDZFZDKYSA-N	-1	0	271.297	2.574	1	30		CFEFRM
CCCCCCC[C@H](C[P@@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-]	ZINC000044324033	175163180	/nfs/dbraw/zinc/16/31/80/175163180.db2.gz	YPILDURZUUKHOF-GHMZBOCLSA-N	-1	0	279.317	2.623	1	30		CFEFRM
C[C@H](Sc1nc2cc(C#N)ccc2s1)C(=O)[O-]	ZINC000045300598	175354952	/nfs/dbraw/zinc/35/49/52/175354952.db2.gz	DJRJUDITOYAOMM-LURJTMIESA-N	-1	0	264.331	2.733	1	30		CFEFRM
CC[C@H](C)C(=O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O	ZINC000102231032	560052328	/nfs/dbraw/zinc/05/23/28/560052328.db2.gz	MMXVVIZXMZSOJO-QMMMGPOBSA-N	-1	0	266.337	2.618	1	30	biogenic,in-vitro	CFEFRM
CC(C)=CCC1=C([O-])C(O)C(=C(O)CCC(C)C)C1=O	ZINC000100772840	571816896	/nfs/dbraw/zinc/81/68/96/571816896.db2.gz	NFUYEMRFZRYITM-ABAIWWIYSA-N	-1	0	280.364	2.720	1	30	endogenous,in-man	CFEFRM
COc1ccc(NC2=C([O-])C(=O)c3ccccc3C2=O)cc1	ZINC000096914469	185129370	/nfs/dbraw/zinc/12/93/70/185129370.db2.gz	DMYHGSSGVCLQQT-UHFFFAOYSA-N	-1	0	295.294	2.956	1	30		CFEFRM
C[C@H](O)/C=C/C#CC#CC#CCCCCCCCC(=O)[O-]	ZINC000014494672	170636086	/nfs/dbraw/zinc/63/60/86/170636086.db2.gz	UQORHUYKZNBNLF-VOGRQWBCSA-N	-1	0	286.371	2.749	1	30		CFEFRM
CCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)[O-]	ZINC000028900121	171580354	/nfs/dbraw/zinc/58/03/54/171580354.db2.gz	VETISYBLGRLTKW-PBVOKPDPSA-N	-1	0	278.348	2.640	1	30		CFEFRM
CCCCCCCCCC[P@@](=O)([O-])CC(N)=O	ZINC000043352198	175020132	/nfs/dbraw/zinc/02/01/32/175020132.db2.gz	MHMMHZVCRNAYMX-UHFFFAOYSA-N	-1	0	263.318	2.883	1	30		CFEFRM
N#Cc1cccc(-c2ccc(CC[C@H](O)CC(=O)[O-])cc2)c1	ZINC000045287158	175353867	/nfs/dbraw/zinc/35/38/67/175353867.db2.gz	WILNYVYWCSPWAP-KRWDZBQOSA-N	-1	0	295.338	2.993	1	30	in-vivo	CFEFRM
O=C1C(=O)C(Cc2ccccc2)=C([O-])c2ccccc21	ZINC000000355155	560178045	/nfs/dbraw/zinc/17/80/45/560178045.db2.gz	KFSLLTMYOUXBKS-UHFFFAOYSA-N	-1	0	264.280	2.964	1	30	in-vitro	CFEFRM
COc1ccc(OC2=CC(=O)/C(=N\[O-])c3ccccc32)cc1	ZINC000096928752	185132278	/nfs/dbraw/zinc/13/22/78/185132278.db2.gz	PNVJTVHCIGRRST-ZCXUNETKSA-N	-1	0	295.294	2.876	1	30		CFEFRM
C=C(C)c1cc2c(o1)C(=O)c1cc([O-])ccc1C2=O	ZINC000085947489	290849769	/nfs/dbraw/zinc/84/97/69/290849769.db2.gz	MCSOYFIBXPHLPS-UHFFFAOYSA-N	-1	0	254.241	2.794	1	30	biogenic,in-vitro	CFEFRM
O=C([O-])/C=C/C(=O)c1nccc2c3ccccc3[nH]c21	ZINC000040980078	174445657	/nfs/dbraw/zinc/44/56/57/174445657.db2.gz	CIQGLZGCORAWTC-AATRIKPKSA-N	-1	0	266.256	2.540	1	30		CFEFRM
O=C([O-])CCc1ccc(C#Cc2ccccc2O)cc1	ZINC000095593215	185013939	/nfs/dbraw/zinc/01/39/39/185013939.db2.gz	GRJFANIWTKXROZ-UHFFFAOYSA-N	-1	0	266.296	2.809	1	30		CFEFRM
COc1ccc(C=Cc2n[n-]c(=O)c(C#N)c2C)cc1	ZINC000006652483	170222473	/nfs/dbraw/zinc/22/24/73/170222473.db2.gz	FCPRFTOAEGXYPE-VMPITWQZSA-N	-1	0	267.288	2.541	3	30		CFEFRM
CC1(C)CC(=O)C(=CNc2ncccc2C(=O)[O-])C(=O)C1	ZINC000013750115	170587875	/nfs/dbraw/zinc/58/78/75/170587875.db2.gz	BGZDUJGXSOSKGP-CAOOACKPSA-N	-1	0	288.303	2.683	1	30		CFEFRM
C[C@H]1CCCC(N=Nc2nc(C(=O)[O-])cs2)C1	ZINC000042920305	174916658	/nfs/dbraw/zinc/91/66/58/174916658.db2.gz	FVTJMLGNCGPARY-LJVSZVHQSA-N	-1	0	253.327	2.819	1	30		CFEFRM
CSC1=C(/C=C(\C)C(=O)[O-])C(=O)c2ccccc2C1=O	ZINC000045284976	175353527	/nfs/dbraw/zinc/35/35/27/175353527.db2.gz	RKFDRMYMLVKUQW-BQYQJAHWSA-N	-1	0	288.324	2.714	1	30		CFEFRM