smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1O[C@](CCc2ccccc2)(c2ccccc2)CC([O-])=C1Sc1ccccc1C1CCCCC1	ZINC000013766579	562990803	/nfs/dbraw/zinc/99/08/03/562990803.db2.gz	OYJXRRFUNWGGFY-HKBQPEDESA-N	-1	1	484.661	8.071	1	30		JKEFMM
Cc1ccsc1CC[C@@]1(C(C)C)CC([O-])=C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1	ZINC000013863272	563003361	/nfs/dbraw/zinc/00/33/61/563003361.db2.gz	YZXCNYCDISMEJO-MHZLTWQESA-N	-1	1	488.715	6.991	1	30		JKEFMM
COc1cc(C(=O)OCC(C)(C)CC2=C([O-])C(=O)c3ccccc3C2=O)c(OC)c2ccccc12	ZINC000014686391	563006186	/nfs/dbraw/zinc/00/61/86/563006186.db2.gz	DSDQYPOXSDSSCO-UHFFFAOYSA-N	-1	1	474.509	5.321	1	30	biogenic,in-vitro	JKEFMM
O=C1O[C@@](CCc2ccccc2)(c2ccccc2)CC([O-])=C1Sc1cc2ccccc2s1	ZINC000026148816	563022346	/nfs/dbraw/zinc/02/23/46/563022346.db2.gz	LVQBHSUOZZLPID-HHHXNRCGSA-N	-1	1	458.604	7.238	1	30		JKEFMM
CCc1c2ccccc2sc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000026149518	563022469	/nfs/dbraw/zinc/02/24/69/563022469.db2.gz	AFADAHDIMYWAFH-LJAQVGFWSA-N	-1	1	486.658	7.801	1	30		JKEFMM
CC(C)(C)n1c2ccccc2nc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000026165045	563022897	/nfs/dbraw/zinc/02/28/97/563022897.db2.gz	LEPJBJNCIDIJQE-PMERELPUSA-N	-1	1	498.648	7.128	1	30		JKEFMM
Cc1cnc(CC[C@@]2(C(C)C)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)s1	ZINC000026390536	563027158	/nfs/dbraw/zinc/02/71/58/563027158.db2.gz	YNMQUQPPNUZRTQ-SANMLTNESA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1nc(CC[C@@]2(C(C)C)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)cs1	ZINC000026392315	563027311	/nfs/dbraw/zinc/02/73/11/563027311.db2.gz	JHIRCATXJUVPBS-SANMLTNESA-N	-1	1	489.703	6.386	1	30		JKEFMM
CC(C)c1ccc(C(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c1	ZINC000027202012	563041447	/nfs/dbraw/zinc/04/14/47/563041447.db2.gz	CDCMPWHEJPBOOP-HKBQPEDESA-N	-1	1	486.677	8.270	1	30		JKEFMM
CC[C@@H](C)c1ccccc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000027203707	563041537	/nfs/dbraw/zinc/04/15/37/563041537.db2.gz	WKFBSJKDMNTQFJ-ONOMSOESSA-N	-1	1	458.623	7.537	1	30		JKEFMM
CC(C)c1ccccc1SC1=C([O-])C[C@@](CCC(=O)N2CCSCC2)(c2ccccc2)OC1=O	ZINC000027768037	563051608	/nfs/dbraw/zinc/05/16/08/563051608.db2.gz	JCOUDWHOKZMNNW-MHZLTWQESA-N	-1	1	497.682	5.870	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1N	ZINC000029254140	563099654	/nfs/dbraw/zinc/09/96/54/563099654.db2.gz	KPWMSPNYRINKEG-SSEXGKCCSA-N	-1	1	487.665	7.212	1	30		JKEFMM
C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2	ZINC000034637712	563114339	/nfs/dbraw/zinc/11/43/39/563114339.db2.gz	VWJFNXQRNFVQRG-KBMSDVMXSA-N	-1	1	479.598	5.663	1	30		JKEFMM
CCCCCCCCOC[C@H](CP(=O)([O-])OCC[NH3+])[P@@](=O)([O-])CCCCCCC	ZINC000036144435	563122788	/nfs/dbraw/zinc/12/27/88/563122788.db2.gz	HREMUBQDTCJGKQ-HXUWFJFHSA-N	-1	1	457.529	5.134	1	30		JKEFMM
CCCCCCCCOC[C@H](CP(=O)([O-])OCC[NH3+])[P@](=O)([O-])CCCCCCC	ZINC000036144435	563122789	/nfs/dbraw/zinc/12/27/89/563122789.db2.gz	HREMUBQDTCJGKQ-HXUWFJFHSA-N	-1	1	457.529	5.134	1	30		JKEFMM
CCCCCCCCOC[C@H](C[P@](=O)([O-])OCC[NH3+])P(=O)([O-])CCCCCCC	ZINC000036144435	563122786	/nfs/dbraw/zinc/12/27/86/563122786.db2.gz	HREMUBQDTCJGKQ-HXUWFJFHSA-N	-1	1	457.529	5.134	1	30		JKEFMM
CCCCCCCCCCCCCCOC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000036349731	563126627	/nfs/dbraw/zinc/12/66/27/563126627.db2.gz	CSPZUTOUGAFHRT-UHFFFAOYSA-N	-1	1	461.687	8.860	1	30		JKEFMM
CCCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1	ZINC000038142628	563131477	/nfs/dbraw/zinc/13/14/77/563131477.db2.gz	RMHXCEHCZLOYMR-HRNYAPDYSA-N	-1	1	477.565	5.103	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccco3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000038146816	563131710	/nfs/dbraw/zinc/13/17/10/563131710.db2.gz	JNNICCXZYOQLJV-SANMLTNESA-N	-1	1	458.620	6.214	1	30		JKEFMM
CCCC[C@@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1	ZINC000038146792	563131721	/nfs/dbraw/zinc/13/17/21/563131721.db2.gz	IXNSJPCXAKKNEQ-MUUNZHRXSA-N	-1	1	483.674	6.951	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3cscn3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000038146820	563131738	/nfs/dbraw/zinc/13/17/38/563131738.db2.gz	MPCPFKGFYBYJGD-VWLOTQADSA-N	-1	1	475.676	6.078	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1N	ZINC000038146859	563131803	/nfs/dbraw/zinc/13/18/03/563131803.db2.gz	UEQSGAMFNRQLCK-HHHXNRCGSA-N	-1	1	467.631	6.171	1	30		JKEFMM
CC(C)(C)c1c2ccccc2oc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000038148944	563131884	/nfs/dbraw/zinc/13/18/84/563131884.db2.gz	CAZYHKSPHSMBOO-WJOKGBTCSA-N	-1	1	498.644	8.067	1	30		JKEFMM
C=CC(C)(C)c1c([O-])cc(OC)c2c1O[C@@]13C[C@H]4[C@@H](C=C1C2=O)[C@](CC=C(C)C)(OC4(C)C)C3=O	ZINC000038943104	563135887	/nfs/dbraw/zinc/13/58/87/563135887.db2.gz	WEWGATKIRLFKAG-XJRXKIPKSA-N	-1	1	478.585	5.227	1	30		JKEFMM
COc1ccc(CSc2nc([C@@H](C#N)c3cccc4ccccc43)c(C(C)C)c(=O)[n-]2)cc1	ZINC000040762155	563147802	/nfs/dbraw/zinc/14/78/02/563147802.db2.gz	SVBPGOSEDFMOJB-QHCPKHFHSA-N	-1	1	455.583	6.003	1	30		JKEFMM
N#Cc1cnc2ccc([N-]S(=O)(=O)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000040753805	563147835	/nfs/dbraw/zinc/14/78/35/563147835.db2.gz	JOTYJHPYNCTWBJ-UHFFFAOYSA-N	-1	1	452.898	5.443	1	30		JKEFMM
COc1cc(/C=C/C(=O)c2cccc([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)ccc1O	ZINC000040861272	563150081	/nfs/dbraw/zinc/15/00/81/563150081.db2.gz	KCMVZJNVIRPSNT-FNORWQNLSA-N	-1	1	478.353	5.405	1	30		JKEFMM
CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@](=O)([O-])OCCCC	ZINC000043408906	563169807	/nfs/dbraw/zinc/16/98/07/563169807.db2.gz	YYUBIDYHAKDXAO-QFIPXVFZSA-N	-1	1	485.668	6.319	1	30		JKEFMM
CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@](=O)([O-])OCCCC	ZINC000043408909	563169809	/nfs/dbraw/zinc/16/98/09/563169809.db2.gz	YYUBIDYHAKDXAO-JOCHJYFZSA-N	-1	1	485.668	6.319	1	30		JKEFMM
CCCCCCCCCCCCCCCCCCSC1=C([O-])C(=O)c2cccnc2C1=O	ZINC000043411779	563169816	/nfs/dbraw/zinc/16/98/16/563169816.db2.gz	DVRFFGAUXIKYRY-UHFFFAOYSA-N	-1	1	459.696	8.225	1	30		JKEFMM
CCCCCCCCCOc1c2cc(OC)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[n-]n1	ZINC000043598708	563170617	/nfs/dbraw/zinc/17/06/17/563170617.db2.gz	UFGNCIJPKYWKPU-UHFFFAOYSA-N	-1	1	476.581	5.534	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)OCCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000049723333	563203231	/nfs/dbraw/zinc/20/32/31/563203231.db2.gz	FVZASDTYRVWUBO-NRFANRHFSA-N	-1	1	495.594	5.337	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1cccc(C)c1)C2=O	ZINC000049785587	563203812	/nfs/dbraw/zinc/20/38/12/563203812.db2.gz	SGQRTMLIRRRZOJ-UHFFFAOYSA-N	-1	1	493.692	7.963	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccccc1C)C2=O	ZINC000049785586	563203822	/nfs/dbraw/zinc/20/38/22/563203822.db2.gz	KEZIIEYIQPKMAO-UHFFFAOYSA-N	-1	1	493.692	7.963	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccccc1)C2=O	ZINC000049785490	563203826	/nfs/dbraw/zinc/20/38/26/563203826.db2.gz	OBFNEZPGJGVGGN-UHFFFAOYSA-N	-1	1	479.665	7.655	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000053150590	563205023	/nfs/dbraw/zinc/20/50/23/563205023.db2.gz	RRUQGFXGTISDCE-SANMLTNESA-N	-1	1	470.635	5.411	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccoc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000100829769	581092490	/nfs/dbraw/zinc/09/24/90/581092490.db2.gz	MQPPCPQKQLANLW-AREMUKBSSA-N	-1	1	458.620	6.214	1	30		JKEFMM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCCC[C@@H]2C1=O	ZINC000100781757	581099326	/nfs/dbraw/zinc/09/93/26/581099326.db2.gz	STAQXBCHGVFYGC-VABKMULXSA-N	-1	1	480.586	5.170	1	30		JKEFMM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCCC[C@H]2C1=O	ZINC000253791587	581099341	/nfs/dbraw/zinc/09/93/41/581099341.db2.gz	STAQXBCHGVFYGC-YTFSRNRJSA-N	-1	1	480.586	5.170	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1	ZINC000003948026	562930602	/nfs/dbraw/zinc/93/06/02/562930602.db2.gz	LTJMWCDMMKPNCW-UHFFFAOYSA-N	-1	1	475.636	5.422	1	30		JKEFMM
COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(/N=C\c4cccs4)n3)cc2)ccc1Cl	ZINC000005579454	562934242	/nfs/dbraw/zinc/93/42/42/562934242.db2.gz	SHRUALOITOZROO-FMCGGJTJSA-N	-1	1	490.031	6.085	1	30		JKEFMM
Cc1ccsc1CC[C@]1(C(C)C)CC([O-])=C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1	ZINC000013863271	563003283	/nfs/dbraw/zinc/00/32/83/563003283.db2.gz	YZXCNYCDISMEJO-HHHXNRCGSA-N	-1	1	488.715	6.991	1	30		JKEFMM
CC(C)(C)c1cc2c(cc1SC1=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC1=O)CCC2	ZINC000026168327	563023136	/nfs/dbraw/zinc/02/31/36/563023136.db2.gz	XWXHMEOOZHJJMY-JGCGQSQUSA-N	-1	1	498.688	7.810	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3nccs3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026383179	563026918	/nfs/dbraw/zinc/02/69/18/563026918.db2.gz	BAFUFVWPKWEQNY-VWLOTQADSA-N	-1	1	475.676	6.078	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@](CCc3cccnc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000026389330	563027166	/nfs/dbraw/zinc/02/71/66/563027166.db2.gz	YVMQIMWTRLNFPN-MHZLTWQESA-N	-1	1	469.647	6.016	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3cncs3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026395497	563027401	/nfs/dbraw/zinc/02/74/01/563027401.db2.gz	YGYQJZBZPDQUPC-VWLOTQADSA-N	-1	1	475.676	6.078	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO	ZINC000027195069	563041178	/nfs/dbraw/zinc/04/11/78/563041178.db2.gz	RAPWSXXUUAQIRW-SANMLTNESA-N	-1	1	456.604	5.691	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO	ZINC000027195075	563041203	/nfs/dbraw/zinc/04/12/03/563041203.db2.gz	RAPWSXXUUAQIRW-AREMUKBSSA-N	-1	1	456.604	5.691	1	30		JKEFMM
Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1	ZINC000027195897	563041238	/nfs/dbraw/zinc/04/12/38/563041238.db2.gz	PUGDUVZBIJDZBY-PMERELPUSA-N	-1	1	487.665	7.212	1	30		JKEFMM
CC(C)c1ccc(C(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)c1	ZINC000027202006	563041432	/nfs/dbraw/zinc/04/14/32/563041432.db2.gz	CDCMPWHEJPBOOP-WJOKGBTCSA-N	-1	1	486.677	8.270	1	30		JKEFMM
Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccc(O)cc3)OC2=O)c1	ZINC000027206781	563041716	/nfs/dbraw/zinc/04/17/16/563041716.db2.gz	WQSRPCPBCRQMIT-SSEXGKCCSA-N	-1	1	488.649	7.335	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1O	ZINC000027991645	563054015	/nfs/dbraw/zinc/05/40/15/563054015.db2.gz	HNYPMHGDHSKVDL-MHZLTWQESA-N	-1	1	454.632	6.834	1	30		JKEFMM
CC(C)c1ncc(COCCCCCC#N)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000028567959	563069961	/nfs/dbraw/zinc/06/99/61/563069961.db2.gz	CQDZYTGGBOSBHU-UHFFFAOYSA-N	-1	1	477.449	5.908	1	30		JKEFMM
COc1ccc(CSc2nc([C@@H](C#N)c3c(Cl)cccc3Cl)c(C(C)C)c(=O)[n-]2)cc1	ZINC000028604296	563071568	/nfs/dbraw/zinc/07/15/68/563071568.db2.gz	KLSMSVFFZJZESG-INIZCTEOSA-N	-1	1	474.413	6.569	1	30		JKEFMM
COc1ccc(C#CCSc2nc([C@@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1	ZINC000028862996	563083478	/nfs/dbraw/zinc/08/34/78/563083478.db2.gz	KMSAOMOWMZRZQY-AWEZNQCLSA-N	-1	1	459.398	5.689	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(C)=O)cc1	ZINC000028877045	563084450	/nfs/dbraw/zinc/08/44/50/563084450.db2.gz	CTCMEFFRSWHWBA-UHFFFAOYSA-N	-1	1	494.679	5.401	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N	ZINC000029310629	563099726	/nfs/dbraw/zinc/09/97/26/563099726.db2.gz	UCRBSVWDZRQGAS-GDLZYMKVSA-N	-1	1	495.685	6.951	1	30		JKEFMM
CCCCCCCCCC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	ZINC000034801766	563115700	/nfs/dbraw/zinc/11/57/00/563115700.db2.gz	KTYADSSNJMMACA-NHTMILBNSA-N	-1	1	475.674	5.118	1	30		JKEFMM
CCCCCCCCCCCCc1c(=O)c2c([O-])c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1	ZINC000036222863	563124615	/nfs/dbraw/zinc/12/46/15/563124615.db2.gz	KIMVXFQFPVKELQ-UHFFFAOYSA-N	-1	1	498.616	7.057	1	30		JKEFMM
CCCCCCCCCCCCOc1c([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2cc1OC	ZINC000036241667	563124734	/nfs/dbraw/zinc/12/47/34/563124734.db2.gz	QUVUDKJWDNXENX-UHFFFAOYSA-N	-1	1	484.589	6.885	1	30		JKEFMM
CCCCCCCCCCCCCC[C@@H](C)OC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000036349748	563126588	/nfs/dbraw/zinc/12/65/88/563126588.db2.gz	YGFFDGGBXABQNE-RUZDIDTESA-N	-1	1	489.741	9.638	1	30		JKEFMM
CCCCCCCCCCCCCC[C@H](C)OC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000036349752	563126622	/nfs/dbraw/zinc/12/66/22/563126622.db2.gz	YGFFDGGBXABQNE-VWLOTQADSA-N	-1	1	489.741	9.638	1	30		JKEFMM
CCCCCCCCCCCC[C@H](C)SC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000036349761	563126689	/nfs/dbraw/zinc/12/66/89/563126689.db2.gz	OHHALAJLLJEUTC-QHCPKHFHSA-N	-1	1	477.755	9.575	1	30		JKEFMM
CCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1	ZINC000038142642	563131426	/nfs/dbraw/zinc/13/14/26/563131426.db2.gz	YBNVSQIAVPPCOR-JOCHJYFZSA-N	-1	1	465.554	5.094	1	30		JKEFMM
CCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1	ZINC000038142641	563131467	/nfs/dbraw/zinc/13/14/67/563131467.db2.gz	YBNVSQIAVPPCOR-QFIPXVFZSA-N	-1	1	465.554	5.094	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1N	ZINC000038146855	563131785	/nfs/dbraw/zinc/13/17/85/563131785.db2.gz	RJBYUADDVILNHI-NDEPHWFRSA-N	-1	1	483.674	6.807	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CC[C@@H]3CCCO3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000038147254	563131793	/nfs/dbraw/zinc/13/17/93/563131793.db2.gz	QOUWDLUZAPEABX-SIBVEZHUSA-N	-1	1	462.652	5.947	1	30		JKEFMM
CC(C)(C)c1oc2ccccc2c1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000038148947	563132022	/nfs/dbraw/zinc/13/20/22/563132022.db2.gz	DVVNYBYVRSUJIP-HKBQPEDESA-N	-1	1	498.644	8.067	1	30		JKEFMM
O=S(=O)(c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(Cl)cc2)[n-]1)C(F)(F)C(F)F	ZINC000040505901	563145038	/nfs/dbraw/zinc/14/50/38/563145038.db2.gz	VWLAYKHCLJSRSE-UHFFFAOYSA-N	-1	1	486.796	6.048	1	30		JKEFMM
COc1cc(/C=C/C(=O)c2cccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)ccc1O	ZINC000040873014	563151607	/nfs/dbraw/zinc/15/16/07/563151607.db2.gz	LNEOFYGXNAWFAY-CSKARUKUSA-N	-1	1	477.460	5.117	1	30		JKEFMM
O=C1c2ccccc2C(=O)C(Cc2ccc(OCCOc3cccc4ccccc43)cc2)=C1[O-]	ZINC000040937922	563158442	/nfs/dbraw/zinc/15/84/42/563158442.db2.gz	KHESBOVOQRNNIT-UHFFFAOYSA-N	-1	1	450.490	5.731	1	30		JKEFMM
CCCCCCCCCCCCSC(=O)[N-]C(=O)Sc1c(C(C)C)cccc1C(C)C	ZINC000043273977	563169102	/nfs/dbraw/zinc/16/91/02/563169102.db2.gz	PFNZJSAJBBMSHQ-UHFFFAOYSA-N	-1	1	465.769	9.509	1	30		JKEFMM
CCCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@](=O)([O-])OCCO	ZINC000043323509	563169507	/nfs/dbraw/zinc/16/95/07/563169507.db2.gz	AYHJODLSWOZBBK-NRFANRHFSA-N	-1	1	451.585	5.488	1	30		JKEFMM
CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@](=O)([O-])CCCC	ZINC000043649055	563170871	/nfs/dbraw/zinc/17/08/71/563170871.db2.gz	JHUUNJDWOGGDMP-QFIPXVFZSA-N	-1	1	469.669	6.388	1	30		JKEFMM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)C[C@@H](F)[P@](=O)([O-])O	ZINC000044018205	563171519	/nfs/dbraw/zinc/17/15/19/563171519.db2.gz	YRZFDGAGYVFBGZ-KSDPHVGKSA-N	-1	1	452.544	5.791	1	30		JKEFMM
CCCCCCCCCCCCCC[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000044246919	563172044	/nfs/dbraw/zinc/17/20/44/563172044.db2.gz	ANIKZCJJPPYYOC-NRFANRHFSA-N	-1	1	472.667	5.442	1	30		JKEFMM
CCCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)([O-])O[C@H](C)[C@H]([NH3+])C(=O)[O-]	ZINC000049695044	563203194	/nfs/dbraw/zinc/20/31/94/563203194.db2.gz	VUXNYHHUFOTRRK-IRLDBZIGSA-N	-1	1	495.594	5.335	1	30		JKEFMM
CCCCCCCCCCCCCCN1CCN(C(=O)Nc2ccc(Cc3nc(=O)o[n-]3)cc2)CC1	ZINC000049784958	563203730	/nfs/dbraw/zinc/20/37/30/563203730.db2.gz	QMWQLTBGRKPWOF-UHFFFAOYSA-N	-1	1	499.700	5.804	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccccc1F)C2=O	ZINC000049793217	563203959	/nfs/dbraw/zinc/20/39/59/563203959.db2.gz	XFCPOJWWVGQNNN-UHFFFAOYSA-N	-1	1	497.655	7.794	1	30		JKEFMM
CC(C)=CCC1(CC=C(C)C)C(=O)C(=C([O-])C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013406138	571700708	/nfs/dbraw/zinc/70/07/08/571700708.db2.gz	KPPHPIMYCLGAER-UHFFFAOYSA-N	-1	1	468.678	7.573	1	30	endogenous,in-man	JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccco3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000100889108	581092476	/nfs/dbraw/zinc/09/24/76/581092476.db2.gz	JNNICCXZYOQLJV-AREMUKBSSA-N	-1	1	458.620	6.214	1	30		JKEFMM
CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCCC[C@@H]2C1=O	ZINC000100781761	581099178	/nfs/dbraw/zinc/09/91/78/581099178.db2.gz	STAQXBCHGVFYGC-VJBWXMMDSA-N	-1	1	480.586	5.170	1	30		JKEFMM
COc1cc2c(cc1O)[C@H](c1ccccc1)C#CC[C@@H](CCC1CCCCC1)C(=O)C=C([O-])CC2	ZINC000085631607	560067804	/nfs/dbraw/zinc/06/78/04/560067804.db2.gz	MGXRNCQLNSQOER-IGKIAQTJSA-N	-1	1	472.625	6.377	1	30	biogenic,in-vitro	JKEFMM
CCCCCCCCCCCCCCCCCCCc1cc(O)c2c([O-])c(C)c(=O)c(C)c-2o1	ZINC000085568662	560070168	/nfs/dbraw/zinc/07/01/68/560070168.db2.gz	NKSJZEPANWRGPM-UHFFFAOYSA-N	-1	1	472.710	9.015	1	30	biogenic,in-vitro	JKEFMM
CC(C)=CCC1(CC=C(C)C)c2cc3cc(C)cc(O)c3c([O-])c2C(=O)C2=C1OC(C)(C)C=C2	ZINC000015267610	560229961	/nfs/dbraw/zinc/22/99/61/560229961.db2.gz	RYGASIBHSMEWIV-UHFFFAOYSA-N	-1	1	458.598	7.325	1	30	biogenic,in-vitro	JKEFMM
C=CCn1c(=S)[n-]nc1-c1ccc(N=NNc2ccc(C3N=NC(=S)N3CC=C)cc2)cc1	ZINC000006040687	562936609	/nfs/dbraw/zinc/93/66/09/562936609.db2.gz	ALBGXRVJWNBOHY-UHFFFAOYSA-N	-1	1	475.607	5.638	1	30		JKEFMM
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(C(F)(F)F)ccc1[O-]	ZINC000013555550	562973723	/nfs/dbraw/zinc/97/37/23/562973723.db2.gz	JWBFQYNZAQNPSO-SFHVURJKSA-N	-1	1	479.285	6.934	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccsc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026380721	563026642	/nfs/dbraw/zinc/02/66/42/563026642.db2.gz	JJORTIMBPCPJQS-SANMLTNESA-N	-1	1	474.688	6.683	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026393405	563027284	/nfs/dbraw/zinc/02/72/84/563027284.db2.gz	OKUPGFDLSGBQRZ-NDEPHWFRSA-N	-1	1	483.674	6.203	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3cccs3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026398180	563027505	/nfs/dbraw/zinc/02/75/05/563027505.db2.gz	NRSLUZRAZJCLGA-AREMUKBSSA-N	-1	1	474.688	6.683	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000027198566	563041257	/nfs/dbraw/zinc/04/12/57/563041257.db2.gz	XGPBCSMJXRCFSG-MUUNZHRXSA-N	-1	1	484.658	6.327	1	30		JKEFMM
CC(C)C1=NC/C(=N/Oc2ccccc2)N1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000028567960	563069968	/nfs/dbraw/zinc/06/99/68/563069968.db2.gz	RKRPZVFDOBEKDO-RHANQZHGSA-N	-1	1	459.390	5.266	1	30		JKEFMM
COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)C(Sc3nccn3C)=C([O-])O2)cc1Cl	ZINC000035013170	563118283	/nfs/dbraw/zinc/11/82/83/563118283.db2.gz	RMEICGNYNBRCCH-QHCPKHFHSA-N	-1	1	462.999	5.453	1	30		JKEFMM
N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)n1	ZINC000035986190	563121756	/nfs/dbraw/zinc/12/17/56/563121756.db2.gz	DJXBOGHWDLVTJM-UHFFFAOYSA-N	-1	1	452.562	5.270	1	30		JKEFMM
CCCCCCCCCCCCc1c(=O)c2c([O-])cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1	ZINC000036222837	563124635	/nfs/dbraw/zinc/12/46/35/563124635.db2.gz	MRFQRUWZZGQEDT-UHFFFAOYSA-N	-1	1	498.616	7.057	1	30		JKEFMM
CCCCCCCCCCCCOc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c([O-])c1OC	ZINC000036241710	563124711	/nfs/dbraw/zinc/12/47/11/563124711.db2.gz	WARYJPIBPQKRTF-UHFFFAOYSA-N	-1	1	484.589	6.885	1	30		JKEFMM
CCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1	ZINC000038142604	563131348	/nfs/dbraw/zinc/13/13/48/563131348.db2.gz	WZLAUXKXTLNMDW-OFYULWLWSA-N	-1	1	461.566	5.267	1	30		JKEFMM
CCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1	ZINC000038142650	563131447	/nfs/dbraw/zinc/13/14/47/563131447.db2.gz	FOXMBBUVVFEBAX-XGAHLHMBSA-N	-1	1	475.593	5.657	1	30		JKEFMM
CCC[C@@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1	ZINC000038146853	563131707	/nfs/dbraw/zinc/13/17/07/563131707.db2.gz	LNNZEGVDYSPGLV-HHHXNRCGSA-N	-1	1	469.647	6.561	1	30		JKEFMM
CC(C)(C)c1oc2ccccc2c1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000038148946	563131978	/nfs/dbraw/zinc/13/19/78/563131978.db2.gz	DVVNYBYVRSUJIP-WJOKGBTCSA-N	-1	1	498.644	8.067	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc(C)c2)cc1	ZINC000038455240	563134520	/nfs/dbraw/zinc/13/45/20/563134520.db2.gz	FTQCYFZKKZBBDO-UHFFFAOYSA-N	-1	1	489.663	5.586	1	30		JKEFMM
COc1cc(/C=C/C(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)ccc1O	ZINC000040873212	563151601	/nfs/dbraw/zinc/15/16/01/563151601.db2.gz	RXJCNGBSBJFDIA-WEVVVXLNSA-N	-1	1	478.353	5.405	1	30		JKEFMM
COc1cc(/C=C/C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1O	ZINC000040873971	563151885	/nfs/dbraw/zinc/15/18/85/563151885.db2.gz	XKAZZWREVMCOIR-VZUCSPMQSA-N	-1	1	477.460	5.117	1	30		JKEFMM
CCCCCCCC(=O)SC[C@H](CO[P@](=O)([O-])OC)SC(=O)CCCCCCC	ZINC000043379719	563169715	/nfs/dbraw/zinc/16/97/15/563169715.db2.gz	ZWMHBNQOVDELRO-SFHVURJKSA-N	-1	1	470.634	6.359	1	30		JKEFMM
CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@](=O)([O-])OCCCC	ZINC000043408966	563169797	/nfs/dbraw/zinc/16/97/97/563169797.db2.gz	VLJVZGCEIWNZDJ-HSZRJFAPSA-N	-1	1	463.640	7.296	1	30		JKEFMM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C[C@@H](F)[P@](=O)([O-])O)OC	ZINC000043481684	563170134	/nfs/dbraw/zinc/17/01/34/563170134.db2.gz	KGVHPTQYUKZZPY-DLPCIYJJSA-N	-1	1	466.571	6.446	1	30	in-vitro	JKEFMM
CCCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)([O-])O[C@H](C)[C@@H]([NH3+])C(=O)[O-]	ZINC000049678425	563203077	/nfs/dbraw/zinc/20/30/77/563203077.db2.gz	VUXNYHHUFOTRRK-IFMALSPDSA-N	-1	1	495.594	5.335	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1cccc(F)c1)C2=O	ZINC000049783977	563203614	/nfs/dbraw/zinc/20/36/14/563203614.db2.gz	SVYPPIHKGJOOMT-UHFFFAOYSA-N	-1	1	497.655	7.794	1	30		JKEFMM
O=C1OC(c2ccccc2)(c2ccccc2)CC([O-])=C1Sc1ccccc1C1CCCCC1	ZINC000101313142	581099021	/nfs/dbraw/zinc/09/90/21/581099021.db2.gz	MHKKNAIANUGDRX-UHFFFAOYSA-N	-1	1	456.607	7.487	1	30		JKEFMM
CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCCCC[C@@H]2C1=O	ZINC000100781629	581099285	/nfs/dbraw/zinc/09/92/85/581099285.db2.gz	NEYMAXZOVOFCAA-SGNDLWITSA-N	-1	1	494.613	5.561	1	30		JKEFMM
CC(C)=CCc1cc(/C=C/C(=O)c2ccc3c(c2[O-])CCC(C)(C)O3)cc2c1OC(C)(C)C=C2	ZINC000014768164	560225951	/nfs/dbraw/zinc/22/59/51/560225951.db2.gz	HVIDBSFBKXOQKK-DHZHZOJOSA-N	-1	1	458.598	7.085	1	30	biogenic,in-vitro	JKEFMM
CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)N(c1ccccc1)c1ccccc1	ZINC000013747423	562988357	/nfs/dbraw/zinc/98/83/57/562988357.db2.gz	OMEOWASCUPTXCX-UHFFFAOYSA-N	-1	1	451.592	6.342	1	30		JKEFMM
COc1cc(C(=O)OCC(C)(C)CC2=C([O-])C(=O)c3ccccc3C2=O)c(O)c2ccccc12	ZINC000014686389	563006164	/nfs/dbraw/zinc/00/61/64/563006164.db2.gz	GRONZIRZXPXRQT-UHFFFAOYSA-N	-1	1	460.482	5.018	1	30	biogenic,in-vitro	JKEFMM
Cc1c2ccccc2sc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000026166890	563023118	/nfs/dbraw/zinc/02/31/18/563023118.db2.gz	FQOXMRRQBBZVMU-NDEPHWFRSA-N	-1	1	472.631	7.547	1	30		JKEFMM
Cc1c2ccccc2sc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000026166885	563023147	/nfs/dbraw/zinc/02/31/47/563023147.db2.gz	FQOXMRRQBBZVMU-MUUNZHRXSA-N	-1	1	472.631	7.547	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@@](CCc3ccccn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000026386073	563027005	/nfs/dbraw/zinc/02/70/05/563027005.db2.gz	MYIAPDIIGNMZFH-HHHXNRCGSA-N	-1	1	469.647	6.016	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@@](CCc3ccncc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000026389628	563027199	/nfs/dbraw/zinc/02/71/99/563027199.db2.gz	ROXCBTZDQCFRLP-HHHXNRCGSA-N	-1	1	469.647	6.016	1	30		JKEFMM
Cc1csc(CC[C@]2(C(C)C)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)n1	ZINC000026389620	563027235	/nfs/dbraw/zinc/02/72/35/563027235.db2.gz	BZMYMGFCPFNLMJ-AREMUKBSSA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3cc[nH]n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026394958	563027344	/nfs/dbraw/zinc/02/73/44/563027344.db2.gz	DZOVQKLLHGLION-RUZDIDTESA-N	-1	1	458.624	5.344	1	30		JKEFMM
CC[C@@H](C)c1ccccc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000027203719	563041519	/nfs/dbraw/zinc/04/15/19/563041519.db2.gz	WKFBSJKDMNTQFJ-PBBNMVCDSA-N	-1	1	458.623	7.537	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1O	ZINC000027206690	563041705	/nfs/dbraw/zinc/04/17/05/563041705.db2.gz	QMNZTYKBBXBKKM-SSEXGKCCSA-N	-1	1	488.649	7.335	1	30		JKEFMM
C=CCc1c(OCc2ccc(C(=O)[O-])cc2OC)cc2oc(-c3ccccc3)cc(=O)c2c1O	ZINC000027898843	563053112	/nfs/dbraw/zinc/05/31/12/563053112.db2.gz	NVDKXIOCPOPEDB-UHFFFAOYSA-N	-1	1	458.466	5.180	1	30		JKEFMM
CCc1c(=O)[n-]c(SCC(=O)c2ccc(Cl)cc2)nc1[C@H](C#N)c1cccc2ccccc21	ZINC000028604371	563071596	/nfs/dbraw/zinc/07/15/96/563071596.db2.gz	UIKCCFOYLICVRF-JOCHJYFZSA-N	-1	1	473.985	5.769	1	30		JKEFMM
C=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2	ZINC000034637713	563114330	/nfs/dbraw/zinc/11/43/30/563114330.db2.gz	VWJFNXQRNFVQRG-AARISIMOSA-N	-1	1	479.598	5.663	1	30		JKEFMM
COc1ccc(CC[C@]2(C3CCCC3)CC([O-])=C(Sc3ccccc3)C(=O)O2)cc1Cl	ZINC000035013155	563118246	/nfs/dbraw/zinc/11/82/46/563118246.db2.gz	GJUGMDWQEUZCFN-RUZDIDTESA-N	-1	1	459.007	6.719	1	30		JKEFMM
CCCCCCCCCCCC[C@@H](C)OC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C	ZINC000036349844	563126675	/nfs/dbraw/zinc/12/66/75/563126675.db2.gz	AURSGHSGYZTDLL-XMMPIXPASA-N	-1	1	495.770	7.918	1	30		JKEFMM
CCCCCCCCCCC(C)(C)COC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000036349783	563126716	/nfs/dbraw/zinc/12/67/16/563126716.db2.gz	RTAWIKRHFIUYRU-UHFFFAOYSA-N	-1	1	461.687	8.715	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3cscn3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000038146819	563131715	/nfs/dbraw/zinc/13/17/15/563131715.db2.gz	MPCPFKGFYBYJGD-RUZDIDTESA-N	-1	1	475.676	6.078	1	30		JKEFMM
CCCC[C@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1	ZINC000038146791	563131718	/nfs/dbraw/zinc/13/17/18/563131718.db2.gz	IXNSJPCXAKKNEQ-NDEPHWFRSA-N	-1	1	483.674	6.951	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CC[C@@H]3CCCO3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000038147253	563131815	/nfs/dbraw/zinc/13/18/15/563131815.db2.gz	QOUWDLUZAPEABX-AFMDSPMNSA-N	-1	1	462.652	5.947	1	30		JKEFMM
CC(C)(C)c1c2ccccc2oc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000038148945	563131989	/nfs/dbraw/zinc/13/19/89/563131989.db2.gz	CAZYHKSPHSMBOO-HKBQPEDESA-N	-1	1	498.644	8.067	1	30		JKEFMM
Cc1c(=O)[n-]c(SCC(=O)c2ccc(Cl)cc2)nc1[C@H](C#N)c1cccc2ccccc21	ZINC000040585274	563146764	/nfs/dbraw/zinc/14/67/64/563146764.db2.gz	ZQWXINQFTUVPED-OAQYLSRUSA-N	-1	1	459.958	5.515	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCC2)cc1	ZINC000040934398	563157441	/nfs/dbraw/zinc/15/74/41/563157441.db2.gz	JAVKHUMSFXERNK-UHFFFAOYSA-N	-1	1	492.663	5.269	1	30		JKEFMM
C=CC(C)(C)c1c([O-])cc(OC)c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O	ZINC000040976289	563162128	/nfs/dbraw/zinc/16/21/28/563162128.db2.gz	IZKKHVXIKQNASF-ATRGYWGZSA-N	-1	1	478.585	5.227	1	30		JKEFMM
CCCCCCCCCCCCCCS(=O)(=O)[N-]C(=O)Nc1c(OC)cc(OC)cc1OC	ZINC000043273904	563169112	/nfs/dbraw/zinc/16/91/12/563169112.db2.gz	UGJTWTVITVOOLD-UHFFFAOYSA-N	-1	1	486.675	6.069	1	30		JKEFMM
CCCCCCCCCCCCCCS(=O)(=O)N=C([O-])Nc1c(OC)cc(OC)cc1OC	ZINC000043273904	563169113	/nfs/dbraw/zinc/16/91/13/563169113.db2.gz	UGJTWTVITVOOLD-UHFFFAOYSA-N	-1	1	486.675	6.069	1	30		JKEFMM
CCCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@](=O)([O-])OCCCC	ZINC000043408963	563169822	/nfs/dbraw/zinc/16/98/22/563169822.db2.gz	VLJVZGCEIWNZDJ-QHCPKHFHSA-N	-1	1	463.640	7.296	1	30		JKEFMM
CCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OC	ZINC000043463106	563170035	/nfs/dbraw/zinc/17/00/35/563170035.db2.gz	YZJJMWOQBDQHSQ-UHFFFAOYSA-N	-1	1	466.574	7.001	1	30		JKEFMM
CCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1OC	ZINC000043463106	563170036	/nfs/dbraw/zinc/17/00/36/563170036.db2.gz	YZJJMWOQBDQHSQ-UHFFFAOYSA-N	-1	1	466.574	7.001	1	30		JKEFMM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C[C@H](F)[P@](=O)([O-])O)OC	ZINC000043481687	563170113	/nfs/dbraw/zinc/17/01/13/563170113.db2.gz	KGVHPTQYUKZZPY-MRJFECKCSA-N	-1	1	466.571	6.446	1	30	in-vitro	JKEFMM
CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@](=O)([O-])CCCC	ZINC000043649058	563170896	/nfs/dbraw/zinc/17/08/96/563170896.db2.gz	JHUUNJDWOGGDMP-JOCHJYFZSA-N	-1	1	469.669	6.388	1	30		JKEFMM
CCCCCCCCCCNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1	ZINC000049767675	563203485	/nfs/dbraw/zinc/20/34/85/563203485.db2.gz	MTYAURPRLBYOMT-UHFFFAOYSA-N	-1	1	451.563	5.801	1	30		JKEFMM
CCCCCCCCCCNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000049767675	563203486	/nfs/dbraw/zinc/20/34/86/563203486.db2.gz	MTYAURPRLBYOMT-UHFFFAOYSA-N	-1	1	451.563	5.801	1	30		JKEFMM
CCCCCCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)[O-])cc1	ZINC000049777255	563203541	/nfs/dbraw/zinc/20/35/41/563203541.db2.gz	OVFOBBSNKZOIAS-UHFFFAOYSA-N	-1	1	468.638	5.957	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCSC2)cc1	ZINC000049807807	563204276	/nfs/dbraw/zinc/20/42/76/563204276.db2.gz	GMUQPDXQQKCKDS-UHFFFAOYSA-N	-1	1	496.720	5.539	1	30		JKEFMM
CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1[O-]	ZINC000049872166	563204441	/nfs/dbraw/zinc/20/44/41/563204441.db2.gz	WUVPXYNLBRCQBZ-UHFFFAOYSA-N	-1	1	474.726	9.305	1	30		JKEFMM
COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)C(Sc3ccc(O)cc3)=C([O-])O2)cc1Cl	ZINC000049942354	563204750	/nfs/dbraw/zinc/20/47/50/563204750.db2.gz	PWOMDIAUSFGIRV-VWLOTQADSA-N	-1	1	475.006	6.425	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N	ZINC000052972253	563204917	/nfs/dbraw/zinc/20/49/17/563204917.db2.gz	UCRBSVWDZRQGAS-LJAQVGFWSA-N	-1	1	495.685	6.951	1	30		JKEFMM
CC[C@@H](C)C([O-])=C1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308330	571696550	/nfs/dbraw/zinc/69/65/50/571696550.db2.gz	NHAJHKARKKFXMR-XMMPIXPASA-N	-1	1	482.705	7.964	1	30	endogenous,in-man	JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccsc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000100889052	581092482	/nfs/dbraw/zinc/09/24/82/581092482.db2.gz	JJORTIMBPCPJQS-AREMUKBSSA-N	-1	1	474.688	6.683	1	30		JKEFMM
CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCCC[C@@H]2C1=O	ZINC000100781750	581099182	/nfs/dbraw/zinc/09/91/82/581099182.db2.gz	STAQXBCHGVFYGC-XPWALMASSA-N	-1	1	480.586	5.170	1	30		JKEFMM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCCC[C@@H]2C1=O	ZINC000100781745	581099245	/nfs/dbraw/zinc/09/92/45/581099245.db2.gz	STAQXBCHGVFYGC-RJGXRXQPSA-N	-1	1	480.586	5.170	1	30		JKEFMM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCCCC[C@@H]2C1=O	ZINC000100781625	581099267	/nfs/dbraw/zinc/09/92/67/581099267.db2.gz	NEYMAXZOVOFCAA-HJOGWXRNSA-N	-1	1	494.613	5.561	1	30		JKEFMM
CCCCCCCCCCCCCCCCCCCCc1cc(O)c2c([O-])c(C)c(=O)c(C)c-2o1	ZINC000095911863	560057594	/nfs/dbraw/zinc/05/75/94/560057594.db2.gz	XTJGDUBCSLOTHQ-UHFFFAOYSA-N	-1	1	486.737	9.405	1	30	biogenic,in-vitro	JKEFMM
CCC[C@H](CO)CC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC([O-])=CC1=O	ZINC000085631605	560067922	/nfs/dbraw/zinc/06/79/22/560067922.db2.gz	CLJUMXRUCAVRED-KJOQGJGQSA-N	-1	1	476.613	5.206	1	30	biogenic,in-vitro	JKEFMM
COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(/N=C\c4ccccc4)n3)cc2)ccc1Cl	ZINC000005579451	562934245	/nfs/dbraw/zinc/93/42/45/562934245.db2.gz	LSIKWRWKBBATLB-QFEZKATASA-N	-1	1	484.002	6.024	1	30		JKEFMM
CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000013747415	562988355	/nfs/dbraw/zinc/98/83/55/562988355.db2.gz	OYXPASODCBLWQR-UHFFFAOYSA-N	-1	1	459.656	6.863	1	30		JKEFMM
CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1	ZINC000014175519	563005572	/nfs/dbraw/zinc/00/55/72/563005572.db2.gz	LAFMAFCLPZXIFM-UHFFFAOYSA-N	-1	1	484.685	5.825	1	30		JKEFMM
CCCCCCCCCCCCC(C)(C)OC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000014263369	563005705	/nfs/dbraw/zinc/00/57/05/563005705.db2.gz	JIIZPEMIXUVDNL-UHFFFAOYSA-N	-1	1	475.714	9.248	1	30		JKEFMM
CCCCCCCCCCCCCCCCOC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000014263371	563005731	/nfs/dbraw/zinc/00/57/31/563005731.db2.gz	HQFKXAQDLAZGMR-UHFFFAOYSA-N	-1	1	489.741	9.640	1	30		JKEFMM
CCCCCCCCCCCC[C@@H](C)OC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000014263365	563005739	/nfs/dbraw/zinc/00/57/39/563005739.db2.gz	IIGPXSONGFQDMF-HSZRJFAPSA-N	-1	1	461.687	8.858	1	30		JKEFMM
Cc1scnc1CC[C@@]1(C(C)C)CC([O-])=C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1	ZINC000026397609	563027405	/nfs/dbraw/zinc/02/74/05/563027405.db2.gz	FZVSEIOEFSDZOA-SANMLTNESA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3cccs3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026398184	563027477	/nfs/dbraw/zinc/02/74/77/563027477.db2.gz	NRSLUZRAZJCLGA-SANMLTNESA-N	-1	1	474.688	6.683	1	30		JKEFMM
CC(C)c1ncc(COCCCCC#N)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000028567954	563069914	/nfs/dbraw/zinc/06/99/14/563069914.db2.gz	HSJXUSKLGYDMBS-UHFFFAOYSA-N	-1	1	463.422	5.518	1	30		JKEFMM
CC(C)Oc1c2cc(OCc3ccccc3)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[n-]n1	ZINC000028769264	563079079	/nfs/dbraw/zinc/07/90/79/563079079.db2.gz	GAAICVWIRMBKNY-UHFFFAOYSA-N	-1	1	468.517	5.146	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1csc(CN(C)C(C)=O)c1	ZINC000028877122	563084482	/nfs/dbraw/zinc/08/44/82/563084482.db2.gz	CNKVSIPOWPSTMU-UHFFFAOYSA-N	-1	1	486.681	5.073	1	30		JKEFMM
CC(C)[C@@H]1N=C/C(=N/Oc2ccccc2)N1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000028967301	563089431	/nfs/dbraw/zinc/08/94/31/563089431.db2.gz	UFQALWQRZLWULO-LMITWDTESA-N	-1	1	459.390	5.264	1	30		JKEFMM
CC(C)(C(=O)/C=C/c1ccc([O-])c(Br)c1)C(=O)/C=C/c1ccc(O)c(Br)c1	ZINC000029051200	563092995	/nfs/dbraw/zinc/09/29/95/563092995.db2.gz	WLVZRCYQNHFZTA-NXZHAISVSA-N	-1	1	494.179	5.514	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N	ZINC000029306153	563099667	/nfs/dbraw/zinc/09/96/67/563099667.db2.gz	VNWVSPQAFZAGQN-HHHXNRCGSA-N	-1	1	469.647	6.417	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1N	ZINC000029254146	563099715	/nfs/dbraw/zinc/09/97/15/563099715.db2.gz	KPWMSPNYRINKEG-PMERELPUSA-N	-1	1	487.665	7.212	1	30		JKEFMM
CCCCCCCCCCCC[C@H](C)OC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C	ZINC000036349846	563126695	/nfs/dbraw/zinc/12/66/95/563126695.db2.gz	AURSGHSGYZTDLL-DEOSSOPVSA-N	-1	1	495.770	7.918	1	30		JKEFMM
CCCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1	ZINC000038142639	563131434	/nfs/dbraw/zinc/13/14/34/563131434.db2.gz	XPHYAOVCSFEMLP-QHCPKHFHSA-N	-1	1	463.582	5.648	1	30		JKEFMM
CCCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1	ZINC000038142640	563131437	/nfs/dbraw/zinc/13/14/37/563131437.db2.gz	XPHYAOVCSFEMLP-HSZRJFAPSA-N	-1	1	463.582	5.648	1	30		JKEFMM
CCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1	ZINC000038142606	563131470	/nfs/dbraw/zinc/13/14/70/563131470.db2.gz	WZLAUXKXTLNMDW-KXKTWFEWSA-N	-1	1	461.566	5.267	1	30		JKEFMM
CCCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1	ZINC000038142626	563131473	/nfs/dbraw/zinc/13/14/73/563131473.db2.gz	RMHXCEHCZLOYMR-IGVGMEOHSA-N	-1	1	477.565	5.103	1	30		JKEFMM
CCCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1	ZINC000038142632	563131489	/nfs/dbraw/zinc/13/14/89/563131489.db2.gz	GCYSHIKPUSQCCV-JSSZYCLJSA-N	-1	1	489.620	6.047	1	30		JKEFMM
Cc1ncsc1CC[C@@]1(C(C)C)CC([O-])=C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1	ZINC000038146817	563131702	/nfs/dbraw/zinc/13/17/02/563131702.db2.gz	MRKVHJQUFPYTOB-SANMLTNESA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@@](CCc3csc(N)n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000038146812	563131733	/nfs/dbraw/zinc/13/17/33/563131733.db2.gz	ICBLZUSJMSRPAG-RUZDIDTESA-N	-1	1	490.691	5.660	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1N	ZINC000038146857	563131788	/nfs/dbraw/zinc/13/17/88/563131788.db2.gz	RJBYUADDVILNHI-MUUNZHRXSA-N	-1	1	483.674	6.807	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000038146877	563131791	/nfs/dbraw/zinc/13/17/91/563131791.db2.gz	XGPBCSMJXRCFSG-NDEPHWFRSA-N	-1	1	484.658	6.327	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1N	ZINC000038146861	563131797	/nfs/dbraw/zinc/13/17/97/563131797.db2.gz	UEQSGAMFNRQLCK-MHZLTWQESA-N	-1	1	467.631	6.171	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cccn2)cc1	ZINC000038472388	563134759	/nfs/dbraw/zinc/13/47/59/563134759.db2.gz	ALBUOUSMHVDYPH-UHFFFAOYSA-N	-1	1	475.636	5.278	1	30		JKEFMM
CCc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@H](C#N)c1c(Cl)cccc1Cl	ZINC000040584571	563146697	/nfs/dbraw/zinc/14/66/97/563146697.db2.gz	QHNUMODVUBQRJO-OAHLLOKOSA-N	-1	1	475.357	5.495	1	30		JKEFMM
COc1ccc(CSc2nc([C@H](C#N)c3cccc4ccccc43)c(C(C)C)c(=O)[n-]2)cc1	ZINC000040762158	563147816	/nfs/dbraw/zinc/14/78/16/563147816.db2.gz	SVBPGOSEDFMOJB-HSZRJFAPSA-N	-1	1	455.583	6.003	1	30		JKEFMM
C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1C)O2	ZINC000040763281	563147973	/nfs/dbraw/zinc/14/79/73/563147973.db2.gz	FQGJUVGQQLATAC-JOKIHGTQSA-N	-1	1	493.625	5.972	1	30		JKEFMM
CCCCCCCCCCCCCCOC(=O)[N-]C(=O)Oc1c(OC)cc(OC)cc1OC	ZINC000043278615	563169090	/nfs/dbraw/zinc/16/90/90/563169090.db2.gz	TVCNWMUHQDAMMH-UHFFFAOYSA-N	-1	1	467.603	6.639	1	30		JKEFMM
CCCCCCCCCCS(=O)(=O)C[C@H](CCCCCC)CO[P@](=O)([O-])OCCO	ZINC000043323327	563169476	/nfs/dbraw/zinc/16/94/76/563169476.db2.gz	QKFQMOUEQBKNIN-OAQYLSRUSA-N	-1	1	472.625	5.254	1	30		JKEFMM
C=C1C(=O)C(C=C(CCCCCc2cccnc2)C(=O)[O-])=C(C)C(=O)C1OCCCCCCC	ZINC000043335092	563169619	/nfs/dbraw/zinc/16/96/19/563169619.db2.gz	YLTLBKDFVLVGQD-PTGBLXJZSA-N	-1	1	467.606	5.925	1	30		JKEFMM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)C[C@@H](F)[P@](=O)([O-])O	ZINC000043481811	563170125	/nfs/dbraw/zinc/17/01/25/563170125.db2.gz	YRZFDGAGYVFBGZ-FUCIWNSQSA-N	-1	1	452.544	5.791	1	30		JKEFMM
CCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OC	ZINC000043462801	563170056	/nfs/dbraw/zinc/17/00/56/563170056.db2.gz	KKLQIZUAKXIKTN-UHFFFAOYSA-N	-1	1	494.628	7.781	1	30		JKEFMM
CCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1OC	ZINC000043462801	563170057	/nfs/dbraw/zinc/17/00/57/563170057.db2.gz	KKLQIZUAKXIKTN-UHFFFAOYSA-N	-1	1	494.628	7.781	1	30		JKEFMM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)C[C@H](F)[P@](=O)([O-])O	ZINC000043481814	563170154	/nfs/dbraw/zinc/17/01/54/563170154.db2.gz	YRZFDGAGYVFBGZ-XNZYIBKVSA-N	-1	1	452.544	5.791	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)[P@](=O)([O-])O1	ZINC000043543828	563170320	/nfs/dbraw/zinc/17/03/20/563170320.db2.gz	CPQAPUVUTZHEAA-FQEVSTJZSA-N	-1	1	454.535	7.358	1	30		JKEFMM
CCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3nc(=O)o[n-]3)cc2)CC1	ZINC000043640847	563170832	/nfs/dbraw/zinc/17/08/32/563170832.db2.gz	ISJCKZYODNBHIK-UHFFFAOYSA-N	-1	1	498.712	6.681	1	30		JKEFMM
O=C(Nc1nccs1)c1c(=O)c2cccc(C(F)(F)F)c2[n-]c1C(F)(F)C(F)(F)F	ZINC000043676469	563170865	/nfs/dbraw/zinc/17/08/65/563170865.db2.gz	AYMVXSSIMLOUQH-UHFFFAOYSA-N	-1	1	457.302	5.322	1	30		JKEFMM
CCCCCCCCCCCc1cc(O)cc2c1C(=O)C([O-])=C(CCCCCCCCCCC)C2=O	ZINC000044387922	563172464	/nfs/dbraw/zinc/17/24/64/563172464.db2.gz	IOIMKKFMGZPICM-UHFFFAOYSA-N	-1	1	498.748	9.578	1	30	biogenic,in-vitro	JKEFMM
COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3ccc(O)cc3)=C([O-])O2)cc1Cl	ZINC000049942353	563204748	/nfs/dbraw/zinc/20/47/48/563204748.db2.gz	PWOMDIAUSFGIRV-RUZDIDTESA-N	-1	1	475.006	6.425	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@@](CCc3cccnc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000052596990	563204861	/nfs/dbraw/zinc/20/48/61/563204861.db2.gz	YVMQIMWTRLNFPN-HHHXNRCGSA-N	-1	1	469.647	6.016	1	30		JKEFMM
C=CC(C)(C)c1cc(O)c2oc3c(CC=C(C)C)c([O-])c(O)c(CCC(C)(C)O)c3c(=O)c2c1O	ZINC000015148351	574413802	/nfs/dbraw/zinc/41/38/02/574413802.db2.gz	AIKCUENREJQMNO-UHFFFAOYSA-N	-1	1	482.573	5.444	1	30	endogenous,in-man	JKEFMM
CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O	ZINC000100781621	581099236	/nfs/dbraw/zinc/09/92/36/581099236.db2.gz	NEYMAXZOVOFCAA-TZRRMPRUSA-N	-1	1	494.613	5.561	1	30		JKEFMM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCCCC[C@H]2C1=O	ZINC000253646334	581099347	/nfs/dbraw/zinc/09/93/47/581099347.db2.gz	NEYMAXZOVOFCAA-VXNXHJTFSA-N	-1	1	494.613	5.561	1	30		JKEFMM
CCCCCCCCCC(=O)O[C@@H]1c2cc(C)c(O)c(OC)c2C(=O)c2c1cc([O-])c(O)c2OC	ZINC000085864917	291577515	/nfs/dbraw/zinc/57/75/15/291577515.db2.gz	LOLBIWPYWYOJKT-RUZDIDTESA-N	-1	1	486.561	5.447	1	30	biogenic,in-vitro	JKEFMM
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4C(=O)C(=O)c5c(C)c(O)c([O-])cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	ZINC000039015205	291586058	/nfs/dbraw/zinc/58/60/58/291586058.db2.gz	WLNFKDMGLUPVAE-FETNAOEBSA-N	-1	1	496.644	6.258	1	30	biogenic,in-vitro	JKEFMM
COc1cc(C(=O)OCC(C)(C)CC2=C([O-])C(=O)c3ccccc3C2=O)c(OC)c2ccccc12	ZINC000100076952	560053500	/nfs/dbraw/zinc/05/35/00/560053500.db2.gz	PLRHCWSHDGZDQF-UHFFFAOYSA-N	-1	1	474.509	5.165	1	30	biogenic,in-vitro	JKEFMM
COc1cc2c(cc1O)[C@H](c1ccccc1)C#CC[C@@H](CCC1CCCCC1)C(=O)C(O)=C([O-])CC2	ZINC000085631575	560067859	/nfs/dbraw/zinc/06/78/59/560067859.db2.gz	XICJLTOMORHRDY-RUANNXQISA-N	-1	1	488.624	5.348	1	30	biogenic,in-vitro	JKEFMM
Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1	ZINC000001033017	562919644	/nfs/dbraw/zinc/91/96/44/562919644.db2.gz	XFWGBXCAZQDMAN-BHGWPJFGSA-N	-1	1	469.777	6.212	1	30		JKEFMM
O=C1O[C@@](CCc2ccccc2)(c2ccccc2)CC([O-])=C1Sc1ccccc1C1CCCCC1	ZINC000013766577	562990757	/nfs/dbraw/zinc/99/07/57/562990757.db2.gz	OYJXRRFUNWGGFY-WJOKGBTCSA-N	-1	1	484.661	8.071	1	30		JKEFMM
O=C1O[C@](CCc2ccccc2)(c2ccccc2)CC([O-])=C1Sc1cc2ccccc2s1	ZINC000026148806	563022361	/nfs/dbraw/zinc/02/23/61/563022361.db2.gz	LVQBHSUOZZLPID-MHZLTWQESA-N	-1	1	458.604	7.238	1	30		JKEFMM
CC(C)(C)n1c2ccccc2nc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000026165041	563022873	/nfs/dbraw/zinc/02/28/73/563022873.db2.gz	LEPJBJNCIDIJQE-SSEXGKCCSA-N	-1	1	498.648	7.128	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@](CCc3ccncc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000026389632	563027202	/nfs/dbraw/zinc/02/72/02/563027202.db2.gz	ROXCBTZDQCFRLP-MHZLTWQESA-N	-1	1	469.647	6.016	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CC[C@H]3CCCO3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026394398	563027296	/nfs/dbraw/zinc/02/72/96/563027296.db2.gz	QOUWDLUZAPEABX-NIYFSFCBSA-N	-1	1	462.652	5.947	1	30		JKEFMM
Cc1ncsc1CC[C@]1(C(C)C)CC([O-])=C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1	ZINC000026397596	563027365	/nfs/dbraw/zinc/02/73/65/563027365.db2.gz	MRKVHJQUFPYTOB-AREMUKBSSA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(c3ccccc3)OC2=O)c1	ZINC000027199109	563041299	/nfs/dbraw/zinc/04/12/99/563041299.db2.gz	TZSDTRGLGXPHPD-SSEXGKCCSA-N	-1	1	488.649	7.335	1	30		JKEFMM
CC[C@H](C)c1ccccc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000027203713	563041550	/nfs/dbraw/zinc/04/15/50/563041550.db2.gz	WKFBSJKDMNTQFJ-KCWXNJEJSA-N	-1	1	458.623	7.537	1	30		JKEFMM
CC[C@H](C)c1ccccc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000027203725	563041570	/nfs/dbraw/zinc/04/15/70/563041570.db2.gz	WKFBSJKDMNTQFJ-LGGPFLRQSA-N	-1	1	458.623	7.537	1	30		JKEFMM
Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccc(O)cc3)OC2=O)c1	ZINC000027206785	563041709	/nfs/dbraw/zinc/04/17/09/563041709.db2.gz	WQSRPCPBCRQMIT-PMERELPUSA-N	-1	1	488.649	7.335	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1O	ZINC000027206694	563041720	/nfs/dbraw/zinc/04/17/20/563041720.db2.gz	QMNZTYKBBXBKKM-PMERELPUSA-N	-1	1	488.649	7.335	1	30		JKEFMM
CCc1c(=O)[n-]c(SCC(=O)c2ccc(Cl)cc2)nc1[C@@H](C#N)c1cccc2ccccc21	ZINC000028604370	563071522	/nfs/dbraw/zinc/07/15/22/563071522.db2.gz	UIKCCFOYLICVRF-QFIPXVFZSA-N	-1	1	473.985	5.769	1	30		JKEFMM
COc1ccc(CSc2nc([C@H](C#N)c3c(Cl)cccc3Cl)c(C(C)C)c(=O)[n-]2)cc1	ZINC000028604297	563071592	/nfs/dbraw/zinc/07/15/92/563071592.db2.gz	KLSMSVFFZJZESG-MRXNPFEDSA-N	-1	1	474.413	6.569	1	30		JKEFMM
O=C(C=Cc1ccc(F)cc1F)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000028712211	563076886	/nfs/dbraw/zinc/07/68/86/563076886.db2.gz	WLWKELCNJZMKAJ-UUILKARUSA-N	-1	1	476.888	5.229	1	30		JKEFMM
O=C(C=Cc1ccc(F)cc1F)c1ccc(NC([O-])=NS(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000028712211	563076887	/nfs/dbraw/zinc/07/68/87/563076887.db2.gz	WLWKELCNJZMKAJ-UUILKARUSA-N	-1	1	476.888	5.229	1	30		JKEFMM
COc1ccc(C#CCSc2nc([C@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1	ZINC000028862998	563083427	/nfs/dbraw/zinc/08/34/27/563083427.db2.gz	KMSAOMOWMZRZQY-CQSZACIVSA-N	-1	1	459.398	5.689	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cc1	ZINC000028877069	563084441	/nfs/dbraw/zinc/08/44/41/563084441.db2.gz	JXXNMAIVGNIWSS-UHFFFAOYSA-N	-1	1	480.652	5.011	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)OC)cc1	ZINC000028877097	563084447	/nfs/dbraw/zinc/08/44/47/563084447.db2.gz	VLTRPKDYYMPPJZ-UHFFFAOYSA-N	-1	1	468.641	5.026	1	30		JKEFMM
CC(C)[C@H]1N=C/C(=N/Oc2ccccc2)N1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000028967306	563089478	/nfs/dbraw/zinc/08/94/78/563089478.db2.gz	UFQALWQRZLWULO-PRBMPNCTSA-N	-1	1	459.390	5.264	1	30		JKEFMM
O=C1/C(=C/c2ccc([O-])c(Br)c2)CCCC/C1=C\c1ccc(O)c(Br)c1	ZINC000029051801	563093056	/nfs/dbraw/zinc/09/30/56/563093056.db2.gz	FLXKBUQVLSTWRY-KAVGSWPWSA-N	-1	1	478.180	6.233	1	30		JKEFMM
COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c([O-])c(OC)c1	ZINC000029324130	563100341	/nfs/dbraw/zinc/10/03/41/563100341.db2.gz	UKNSRYQDVWXGQL-MDZDMXLPSA-N	-1	1	476.550	6.204	1	30		JKEFMM
C=CC(C)(C)c1[nH]c2ccccc2c1C1=C([O-])C(=CC=C(C)C)C(c2c[nH]c3ccccc32)C(=O)C1=O	ZINC000034470972	563113693	/nfs/dbraw/zinc/11/36/93/563113693.db2.gz	HBMHEGGZNWXZRA-UHFFFAOYSA-N	-1	1	490.603	7.344	1	30	in-vitro	JKEFMM
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P@](=O)([O-])OCCO)CC(C)C	ZINC000036176672	563123272	/nfs/dbraw/zinc/12/32/72/563123272.db2.gz	BKGBBIAHTLSMHL-HSZRJFAPSA-N	-1	1	479.639	6.125	1	30		JKEFMM
CCCCCCCCCCc1c(=O)c2c([O-])cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1	ZINC000036222857	563124608	/nfs/dbraw/zinc/12/46/08/563124608.db2.gz	AUKYBFKDGFZPGM-UHFFFAOYSA-N	-1	1	470.562	6.277	1	30		JKEFMM
CCCCCCCCCCOc1c([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2cc1OC	ZINC000036241693	563124726	/nfs/dbraw/zinc/12/47/26/563124726.db2.gz	CUEZEILEPKMIPO-UHFFFAOYSA-N	-1	1	456.535	6.105	1	30		JKEFMM
CCCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1	ZINC000038142634	563131441	/nfs/dbraw/zinc/13/14/41/563131441.db2.gz	GCYSHIKPUSQCCV-GKUCLKHTSA-N	-1	1	489.620	6.047	1	30		JKEFMM
CCC[C@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1	ZINC000038146851	563131712	/nfs/dbraw/zinc/13/17/12/563131712.db2.gz	LNNZEGVDYSPGLV-MHZLTWQESA-N	-1	1	469.647	6.561	1	30		JKEFMM
[O-]C(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F	ZINC000038149643	563132076	/nfs/dbraw/zinc/13/20/76/563132076.db2.gz	WZWCXVXAVYKLCU-UHFFFAOYSA-N	-1	1	465.743	6.221	1	30		JKEFMM
CCCCC[C@@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1	ZINC000038156470	563132649	/nfs/dbraw/zinc/13/26/49/563132649.db2.gz	MUQHQEASZCQEGG-GDLZYMKVSA-N	-1	1	497.701	7.341	1	30		JKEFMM
CCCCC[C@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1	ZINC000038156469	563132674	/nfs/dbraw/zinc/13/26/74/563132674.db2.gz	MUQHQEASZCQEGG-LJAQVGFWSA-N	-1	1	497.701	7.341	1	30		JKEFMM
C=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1cccc(C=C3SC(=O)[N-]C3=O)c1)O2	ZINC000038211459	563133185	/nfs/dbraw/zinc/13/31/85/563133185.db2.gz	RTCKBRCGLXAHPA-AARISIMOSA-N	-1	1	479.598	5.663	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2ncco2)cc1	ZINC000038577668	563135153	/nfs/dbraw/zinc/13/51/53/563135153.db2.gz	INEVLYSQGADGGJ-UHFFFAOYSA-N	-1	1	490.603	5.252	1	30		JKEFMM
Cc1c(=O)[n-]c(SCC(=O)c2ccc(Cl)cc2)nc1[C@@H](C#N)c1cccc2ccccc21	ZINC000040585272	563146744	/nfs/dbraw/zinc/14/67/44/563146744.db2.gz	ZQWXINQFTUVPED-NRFANRHFSA-N	-1	1	459.958	5.515	1	30		JKEFMM
CCc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@H](C#N)c1cccc2ccccc21	ZINC000040631307	563147061	/nfs/dbraw/zinc/14/70/61/563147061.db2.gz	BWXCTHMLRAGOTB-JOCHJYFZSA-N	-1	1	456.527	5.341	1	30		JKEFMM
CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@](=O)([O-])OCCO	ZINC000043323512	563169466	/nfs/dbraw/zinc/16/94/66/563169466.db2.gz	AYHJODLSWOZBBK-OAQYLSRUSA-N	-1	1	451.585	5.488	1	30		JKEFMM
CCCCCCCCCCS(=O)(=O)C[C@@H](CCCCCC)CO[P@](=O)([O-])OCCO	ZINC000043323323	563169544	/nfs/dbraw/zinc/16/95/44/563169544.db2.gz	QKFQMOUEQBKNIN-NRFANRHFSA-N	-1	1	472.625	5.254	1	30		JKEFMM
CCCCCCCCC(=O)SC[C@H](CO[P@](=O)([O-])OC)SC(=O)CCCCCCCC	ZINC000043366357	563169747	/nfs/dbraw/zinc/16/97/47/563169747.db2.gz	FVJQPTGDGLGVCX-FQEVSTJZSA-N	-1	1	498.688	7.139	1	30		JKEFMM
CCCCCCCCCOc1c(C(=O)Nc2nn[n-]n2)oc2c3ccccc3n(-c3ccccc3)c12	ZINC000044118124	563171696	/nfs/dbraw/zinc/17/16/96/563171696.db2.gz	DIVJOEDGHWJHON-UHFFFAOYSA-N	-1	1	486.576	6.272	1	30		JKEFMM
O=S(=O)(c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(F)cc2)[n-]1)C(F)(F)C(F)F	ZINC000044181909	563171853	/nfs/dbraw/zinc/17/18/53/563171853.db2.gz	KGGSEZFZFXZCAX-UHFFFAOYSA-N	-1	1	470.341	5.533	1	30		JKEFMM
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC)C[C@@H](F)[P@](=O)([O-])O	ZINC000044221402	563172036	/nfs/dbraw/zinc/17/20/36/563172036.db2.gz	ZYIGTSSYUUJSBA-DLPCIYJJSA-N	-1	1	466.571	6.446	1	30		JKEFMM
CCCCCCCCCCCCOC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1	ZINC000049762290	563203373	/nfs/dbraw/zinc/20/33/73/563203373.db2.gz	BYKPOTXMKFGXPG-UHFFFAOYSA-N	-1	1	480.601	7.009	1	30		JKEFMM
CCCCCCCCCCCCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000049762290	563203374	/nfs/dbraw/zinc/20/33/74/563203374.db2.gz	BYKPOTXMKFGXPG-UHFFFAOYSA-N	-1	1	480.601	7.009	1	30		JKEFMM
CCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O	ZINC000049783833	563203626	/nfs/dbraw/zinc/20/36/26/563203626.db2.gz	NHWGXRZDJGKAKH-UHFFFAOYSA-N	-1	1	468.554	6.002	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])[nH]n1	ZINC000049784822	563203753	/nfs/dbraw/zinc/20/37/53/563203753.db2.gz	FIWRNZMEMMAYAC-UHFFFAOYSA-N	-1	1	497.680	7.804	1	30		JKEFMM
CC[C@H](C)C([O-])=C1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308332	571696686	/nfs/dbraw/zinc/69/66/86/571696686.db2.gz	NHAJHKARKKFXMR-DEOSSOPVSA-N	-1	1	482.705	7.964	1	30	endogenous,in-man	JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccoc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000100829772	581092540	/nfs/dbraw/zinc/09/25/40/581092540.db2.gz	MQPPCPQKQLANLW-SANMLTNESA-N	-1	1	458.620	6.214	1	30		JKEFMM
CC(C)=CCc1c(C)cc(O)c2c([O-])c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C(=O)CC3=O	ZINC000015267604	291563225	/nfs/dbraw/zinc/56/32/25/291563225.db2.gz	SWTXVTYSWPYCIX-UHFFFAOYSA-N	-1	1	460.614	7.500	1	30	biogenic,in-vitro	JKEFMM
CCCC[C@H]1CCC[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=CC(=O)[C@@H]2C1	ZINC000085631583	560067961	/nfs/dbraw/zinc/06/79/61/560067961.db2.gz	MBZAICUWMVFMEG-WYIWCHJTSA-N	-1	1	486.652	6.623	1	30	biogenic,in-vitro	JKEFMM
CCCCCCCCCCCC[C@H](C)OC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000014263367	563005693	/nfs/dbraw/zinc/00/56/93/563005693.db2.gz	IIGPXSONGFQDMF-QHCPKHFHSA-N	-1	1	461.687	8.858	1	30		JKEFMM
CCCCCC(O)(CCCCC)CCCCCCCCC1=C([O-])C(=O)c2ccc(=O)[nH]c2C1=O	ZINC000016922830	563013269	/nfs/dbraw/zinc/01/32/69/563013269.db2.gz	YQLPFERSLGJEMU-UHFFFAOYSA-N	-1	1	473.654	6.579	1	30		JKEFMM
O=C([O-])COc1ccc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c(O)c1	ZINC000026023986	563022024	/nfs/dbraw/zinc/02/20/24/563022024.db2.gz	HSGFYFLPTLCPMD-UMPOCWKLSA-N	-1	1	451.478	5.470	1	30		JKEFMM
Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c1	ZINC000026150451	563022414	/nfs/dbraw/zinc/02/24/14/563022414.db2.gz	HFKHNDQUYWWANB-PMERELPUSA-N	-1	1	472.650	7.629	1	30		JKEFMM
Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)c1	ZINC000026150443	563022465	/nfs/dbraw/zinc/02/24/65/563022465.db2.gz	HFKHNDQUYWWANB-SSEXGKCCSA-N	-1	1	472.650	7.629	1	30		JKEFMM
CC(C)(C)c1cc2c(cc1SC1=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC1=O)CCC2	ZINC000026168332	563023107	/nfs/dbraw/zinc/02/31/07/563023107.db2.gz	XWXHMEOOZHJJMY-YTTGMZPUSA-N	-1	1	498.688	7.810	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3nccs3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026383175	563026898	/nfs/dbraw/zinc/02/68/98/563026898.db2.gz	BAFUFVWPKWEQNY-RUZDIDTESA-N	-1	1	475.676	6.078	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@](CCc3ccccn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000026386078	563026965	/nfs/dbraw/zinc/02/69/65/563026965.db2.gz	MYIAPDIIGNMZFH-MHZLTWQESA-N	-1	1	469.647	6.016	1	30		JKEFMM
Cc1cnc(CC[C@]2(C(C)C)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)s1	ZINC000026390532	563027223	/nfs/dbraw/zinc/02/72/23/563027223.db2.gz	YNMQUQPPNUZRTQ-AREMUKBSSA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1scnc1CC[C@]1(C(C)C)CC([O-])=C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1	ZINC000026397605	563027387	/nfs/dbraw/zinc/02/73/87/563027387.db2.gz	FZVSEIOEFSDZOA-AREMUKBSSA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1	ZINC000027195891	563041233	/nfs/dbraw/zinc/04/12/33/563041233.db2.gz	PUGDUVZBIJDZBY-SSEXGKCCSA-N	-1	1	487.665	7.212	1	30		JKEFMM
Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(c3ccccc3)OC2=O)c1	ZINC000027199115	563041268	/nfs/dbraw/zinc/04/12/68/563041268.db2.gz	TZSDTRGLGXPHPD-PMERELPUSA-N	-1	1	488.649	7.335	1	30		JKEFMM
Cc1ccc(C(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c1	ZINC000027201553	563041485	/nfs/dbraw/zinc/04/14/85/563041485.db2.gz	DJOJQYWRKJVVLJ-LJAQVGFWSA-N	-1	1	458.623	7.455	1	30		JKEFMM
CC(C)(C)c1ccccc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000027210172	563041940	/nfs/dbraw/zinc/04/19/40/563041940.db2.gz	GAKDJLGXKZRQKJ-LJAQVGFWSA-N	-1	1	458.623	7.321	1	30		JKEFMM
CC(C)(C)c1ccccc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000027210168	563041952	/nfs/dbraw/zinc/04/19/52/563041952.db2.gz	GAKDJLGXKZRQKJ-GDLZYMKVSA-N	-1	1	458.623	7.321	1	30		JKEFMM
CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)N2CCOCC2)(c2ccccc2)OC1=O	ZINC000027846372	563051764	/nfs/dbraw/zinc/05/17/64/563051764.db2.gz	CBOUGZKHOQLTRR-MUUNZHRXSA-N	-1	1	495.641	5.543	1	30		JKEFMM
CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)N2CCOCC2)(c2ccccc2)OC1=O	ZINC000027846381	563051793	/nfs/dbraw/zinc/05/17/93/563051793.db2.gz	CBOUGZKHOQLTRR-NDEPHWFRSA-N	-1	1	495.641	5.543	1	30		JKEFMM
O=S(=O)(c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)[n-]1)C(F)(F)C(F)F	ZINC000028220244	563057899	/nfs/dbraw/zinc/05/78/99/563057899.db2.gz	QZGZHZBSWXSFEW-UHFFFAOYSA-N	-1	1	452.351	5.394	1	30		JKEFMM
O=C(C=Cc1ccc(F)cc1)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000028712207	563076872	/nfs/dbraw/zinc/07/68/72/563076872.db2.gz	KCYRRUIZQICGEM-LZWSPWQCSA-N	-1	1	458.898	5.090	1	30		JKEFMM
O=C(C=Cc1ccc(F)cc1)c1ccc(NC([O-])=NS(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000028712207	563076873	/nfs/dbraw/zinc/07/68/73/563076873.db2.gz	KCYRRUIZQICGEM-LZWSPWQCSA-N	-1	1	458.898	5.090	1	30		JKEFMM
CCc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc(C#N)cc2)[n-]c1=O	ZINC000028862944	563083373	/nfs/dbraw/zinc/08/33/73/563083373.db2.gz	CWMRFRMALNULQF-SNAWJCMRSA-N	-1	1	456.398	5.907	1	30		JKEFMM
CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1-3	ZINC000028966820	563089376	/nfs/dbraw/zinc/08/93/76/563089376.db2.gz	UASJUEUTPLAMOQ-WLRTZDKTSA-N	-1	1	450.538	6.229	1	30		JKEFMM
COc1ccc(CC[C@@]2(C3CCCC3)CC([O-])=C(Sc3ccccc3)C(=O)O2)cc1Cl	ZINC000035013157	563118275	/nfs/dbraw/zinc/11/82/75/563118275.db2.gz	GJUGMDWQEUZCFN-VWLOTQADSA-N	-1	1	459.007	6.719	1	30		JKEFMM
CCCCCCCCCCCCCCCCCCOC[C@@H](CCc1nn[n-]n1)NC(C)=O	ZINC000036144471	563122846	/nfs/dbraw/zinc/12/28/46/563122846.db2.gz	FRBLQYPFUNBSEF-XMMPIXPASA-N	-1	1	451.700	5.915	1	30		JKEFMM
CCCCCCCCCCCCCCCCCCOC[C@H](CCc1nn[n-]n1)NC(C)=O	ZINC000036144473	563122850	/nfs/dbraw/zinc/12/28/50/563122850.db2.gz	FRBLQYPFUNBSEF-DEOSSOPVSA-N	-1	1	451.700	5.915	1	30		JKEFMM
CCCCCCCCCCCCSC(=O)[N-]C(=O)Oc1c(OC)cc(OC)cc1OC	ZINC000036349817	563126711	/nfs/dbraw/zinc/12/67/11/563126711.db2.gz	SXBMZFPINRHRDM-UHFFFAOYSA-N	-1	1	455.617	6.575	1	30		JKEFMM
CCCCCCCCCCCC[C@@H](C)SC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000036349758	563126727	/nfs/dbraw/zinc/12/67/27/563126727.db2.gz	OHHALAJLLJEUTC-HSZRJFAPSA-N	-1	1	477.755	9.575	1	30		JKEFMM
CCCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1	ZINC000038142669	563131462	/nfs/dbraw/zinc/13/14/62/563131462.db2.gz	PULYGNHSSUPCKL-QHCPKHFHSA-N	-1	1	479.581	5.484	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N(C)C	ZINC000038146863	563131820	/nfs/dbraw/zinc/13/18/20/563131820.db2.gz	QFMQEDZWRFKWDJ-GDLZYMKVSA-N	-1	1	497.701	6.900	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1	ZINC000040412907	563141100	/nfs/dbraw/zinc/14/11/00/563141100.db2.gz	JJQRMSDHRZJVFV-UHFFFAOYSA-N	-1	1	494.679	5.515	1	30		JKEFMM
CCc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@@H](C#N)c1c(Cl)cccc1Cl	ZINC000040584569	563146686	/nfs/dbraw/zinc/14/66/86/563146686.db2.gz	QHNUMODVUBQRJO-HNNXBMFYSA-N	-1	1	475.357	5.495	1	30		JKEFMM
N#Cc1cc(Cl)c([N-]c2nc3c(ncnc3Nc3ccc(C(F)(F)F)cc3)s2)c(Cl)c1	ZINC000040874644	563152051	/nfs/dbraw/zinc/15/20/51/563152051.db2.gz	XQETYKLTMQHLLJ-UHFFFAOYSA-N	-1	1	481.290	6.771	1	30		JKEFMM
CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(CCc3nc(=O)o[n-]3)cc2)CC1	ZINC000043617278	563170715	/nfs/dbraw/zinc/17/07/15/563170715.db2.gz	ULHCZVKWOWLTHL-UHFFFAOYSA-N	-1	1	498.712	6.019	1	30		JKEFMM
CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3nc(=O)o[n-]3)cc2)CC1	ZINC000043640852	563170795	/nfs/dbraw/zinc/17/07/95/563170795.db2.gz	SQRCRMYSWTYSAM-UHFFFAOYSA-N	-1	1	470.658	5.901	1	30		JKEFMM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)C[C@H](F)[P@](=O)([O-])O	ZINC000044018206	563171507	/nfs/dbraw/zinc/17/15/07/563171507.db2.gz	YRZFDGAGYVFBGZ-XMHHWPDXSA-N	-1	1	452.544	5.791	1	30		JKEFMM
CCCCCCCCCCCCCCCC(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000049695353	563203189	/nfs/dbraw/zinc/20/31/89/563203189.db2.gz	QUCAMVYPUSMDPX-UHFFFAOYSA-N	-1	1	498.704	8.319	1	30		JKEFMM
CCCCCCCCCCCCCC(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000049695227	563203223	/nfs/dbraw/zinc/20/32/23/563203223.db2.gz	VKVNZKQQPJVBQG-UHFFFAOYSA-N	-1	1	470.650	7.538	1	30		JKEFMM
CCCCCCCCCCCCNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1	ZINC000049762007	563203353	/nfs/dbraw/zinc/20/33/53/563203353.db2.gz	IAGJQFPVZNCGIJ-UHFFFAOYSA-N	-1	1	479.617	6.582	1	30		JKEFMM
CCCCCCCCCCCCNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000049762007	563203354	/nfs/dbraw/zinc/20/33/54/563203354.db2.gz	IAGJQFPVZNCGIJ-UHFFFAOYSA-N	-1	1	479.617	6.582	1	30		JKEFMM
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OC[C@@H](O)CO	ZINC000049781428	563203574	/nfs/dbraw/zinc/20/35/74/563203574.db2.gz	TURMXXBJFWCGKW-BJKOFHAPSA-N	-1	1	498.638	5.112	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ncco2)cc1	ZINC000049808295	563204338	/nfs/dbraw/zinc/20/43/38/563204338.db2.gz	FFDMGLZTAIFMHH-UHFFFAOYSA-N	-1	1	476.620	5.612	1	30		JKEFMM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O	ZINC000100781616	581099046	/nfs/dbraw/zinc/09/90/46/581099046.db2.gz	NEYMAXZOVOFCAA-KMDXXIMOSA-N	-1	1	494.613	5.561	1	30		JKEFMM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCCC[C@H]2C1=O	ZINC000253791597	581099090	/nfs/dbraw/zinc/09/90/90/581099090.db2.gz	STAQXBCHGVFYGC-ZRBLBEILSA-N	-1	1	480.586	5.170	1	30		JKEFMM
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCCCC[C@H]2C1=O	ZINC000253646333	581099296	/nfs/dbraw/zinc/09/92/96/581099296.db2.gz	NEYMAXZOVOFCAA-RBZQAINGSA-N	-1	1	494.613	5.561	1	30		JKEFMM
C=C(C)[C@H](CC=C(C)C)CCc1c([O-])cc2c(c1O)C(=O)C(=O)C(c1ccc(O)cc1O)[C@@H]2OCC	ZINC000059587241	291553366	/nfs/dbraw/zinc/55/33/66/291553366.db2.gz	XRWGUIBZYRFJOX-CQGGRAHPSA-N	-1	1	494.584	6.233	1	30	biogenic,in-vitro	JKEFMM
C=C(C)[C@@H](O)Cc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C=C2	ZINC000059587923	560082674	/nfs/dbraw/zinc/08/26/74/560082674.db2.gz	OPAAMRUSGOVYEU-BDYUSTAISA-N	-1	1	474.597	6.271	1	30	biogenic,in-vitro	JKEFMM
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2OC)c1[O-]	ZINC000033832195	560088422	/nfs/dbraw/zinc/08/84/22/560088422.db2.gz	LZSUTCMOKIJOBI-FMAYLGMYSA-N	-1	1	452.547	5.808	1	30	biogenic,in-vitro	JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCCC2=O)cc1	ZINC000003959362	562930990	/nfs/dbraw/zinc/93/09/90/562930990.db2.gz	GHMRBUBIBNSQPM-UHFFFAOYSA-N	-1	1	492.663	5.155	1	30		JKEFMM
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(C(F)(F)F)ccc1[O-]	ZINC000013555552	562973733	/nfs/dbraw/zinc/97/37/33/562973733.db2.gz	JWBFQYNZAQNPSO-GOSISDBHSA-N	-1	1	479.285	6.934	1	30		JKEFMM
CCCCCCCCCCCCCCOC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C	ZINC000014294403	563005750	/nfs/dbraw/zinc/00/57/50/563005750.db2.gz	CUANVPYNTKAUIO-UHFFFAOYSA-N	-1	1	495.770	7.919	1	30		JKEFMM
CCc1c2ccccc2sc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000026149509	563022425	/nfs/dbraw/zinc/02/24/25/563022425.db2.gz	AFADAHDIMYWAFH-GDLZYMKVSA-N	-1	1	486.658	7.801	1	30		JKEFMM
CC(C)[C@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2sc3ccccc3c2C(C)(C)C)C(=O)O1	ZINC000026149526	563022458	/nfs/dbraw/zinc/02/24/58/563022458.db2.gz	ZQKACQVOBUUWNB-NDEPHWFRSA-N	-1	1	496.694	7.741	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026389636	563027210	/nfs/dbraw/zinc/02/72/10/563027210.db2.gz	RRUQGFXGTISDCE-AREMUKBSSA-N	-1	1	470.635	5.411	1	30		JKEFMM
Cc1csc(CC[C@@]2(C(C)C)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)n1	ZINC000026389624	563027219	/nfs/dbraw/zinc/02/72/19/563027219.db2.gz	BZMYMGFCPFNLMJ-SANMLTNESA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CC[C@H]3CCCO3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026394400	563027305	/nfs/dbraw/zinc/02/73/05/563027305.db2.gz	QOUWDLUZAPEABX-BCHFMIIMSA-N	-1	1	462.652	5.947	1	30		JKEFMM
Cc1cc(SC2=C([O-])O[C@](CCc3csc(N)n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000026397198	563027353	/nfs/dbraw/zinc/02/73/53/563027353.db2.gz	ICBLZUSJMSRPAG-VWLOTQADSA-N	-1	1	490.691	5.660	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3cc[nH]n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000026394962	563027376	/nfs/dbraw/zinc/02/73/76/563027376.db2.gz	DZOVQKLLHGLION-VWLOTQADSA-N	-1	1	458.624	5.344	1	30		JKEFMM
Cc1ccc(C(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)c1	ZINC000027201548	563041472	/nfs/dbraw/zinc/04/14/72/563041472.db2.gz	DJOJQYWRKJVVLJ-GDLZYMKVSA-N	-1	1	458.623	7.455	1	30		JKEFMM
CC(C)c1ccccc1SC1=C([O-])C[C@](CCC(=O)N2CCSCC2)(c2ccccc2)OC1=O	ZINC000027768030	563051612	/nfs/dbraw/zinc/05/16/12/563051612.db2.gz	JCOUDWHOKZMNNW-HHHXNRCGSA-N	-1	1	497.682	5.870	1	30		JKEFMM
O=C1/C(=C/c2ccc([O-])c(Br)c2)CSC/C1=C\c1ccc(O)c(Br)c1	ZINC000029051543	563093115	/nfs/dbraw/zinc/09/31/15/563093115.db2.gz	GNKXWUPJIPHMJA-ACFHMISVSA-N	-1	1	482.193	5.406	1	30		JKEFMM
C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC([O-])(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O	ZINC000029343300	563101144	/nfs/dbraw/zinc/10/11/44/563101144.db2.gz	LQOCIXVZVLMHSV-OVNROOLDSA-N	-1	1	498.548	6.399	1	30		JKEFMM
C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(/C=C\CCC([O-])(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O	ZINC000029392347	563101825	/nfs/dbraw/zinc/10/18/25/563101825.db2.gz	QZYTWOMDINVXGJ-ZTPRGVDQSA-N	-1	1	496.532	6.175	1	30		JKEFMM
CCCCCCCCCCc1c(=O)c2c([O-])c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1	ZINC000036222840	563124639	/nfs/dbraw/zinc/12/46/39/563124639.db2.gz	GRJCFXOCPQYKLO-UHFFFAOYSA-N	-1	1	470.562	6.277	1	30		JKEFMM
CCCCCCCCCCCCOc1c(OC)cc([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc12	ZINC000036241695	563124748	/nfs/dbraw/zinc/12/47/48/563124748.db2.gz	RPRNEVMEBPBKTL-UHFFFAOYSA-N	-1	1	484.589	6.885	1	30		JKEFMM
CCCCCCCCCCCCOc1cc([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC	ZINC000036241725	563124769	/nfs/dbraw/zinc/12/47/69/563124769.db2.gz	MMRPWFXUDCGZJT-UHFFFAOYSA-N	-1	1	484.589	6.885	1	30		JKEFMM
CCCCCCCN(CCCCCSc1nc(Cc2ccccc2)cc(=O)[n-]1)C(=O)NC(C)C	ZINC000036330920	563126083	/nfs/dbraw/zinc/12/60/83/563126083.db2.gz	AIVCLKKZSKRIDG-UHFFFAOYSA-N	-1	1	486.726	6.014	1	30		JKEFMM
CCCCCCCCCCCCOC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C	ZINC000036349838	563126686	/nfs/dbraw/zinc/12/66/86/563126686.db2.gz	VTOYBSOXUKMFGF-UHFFFAOYSA-N	-1	1	467.716	7.139	1	30		JKEFMM
CCCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1	ZINC000038142670	563131429	/nfs/dbraw/zinc/13/14/29/563131429.db2.gz	PULYGNHSSUPCKL-HSZRJFAPSA-N	-1	1	479.581	5.484	1	30		JKEFMM
CCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1	ZINC000038142652	563131458	/nfs/dbraw/zinc/13/14/58/563131458.db2.gz	FOXMBBUVVFEBAX-IKPXGLPCSA-N	-1	1	475.593	5.657	1	30		JKEFMM
Cc1nc(CC[C@]2(C(C)C)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)cs1	ZINC000038146818	563131700	/nfs/dbraw/zinc/13/17/00/563131700.db2.gz	JHIRCATXJUVPBS-AREMUKBSSA-N	-1	1	489.703	6.386	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N	ZINC000038146834	563131705	/nfs/dbraw/zinc/13/17/05/563131705.db2.gz	VNWVSPQAFZAGQN-MHZLTWQESA-N	-1	1	469.647	6.417	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@](CCc3cncs3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	ZINC000038146822	563131735	/nfs/dbraw/zinc/13/17/35/563131735.db2.gz	YGYQJZBZPDQUPC-RUZDIDTESA-N	-1	1	475.676	6.078	1	30		JKEFMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N(C)C	ZINC000038146866	563131832	/nfs/dbraw/zinc/13/18/32/563131832.db2.gz	QFMQEDZWRFKWDJ-LJAQVGFWSA-N	-1	1	497.701	6.900	1	30		JKEFMM
COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3nccn3C)=C([O-])O2)cc1Cl	ZINC000038148143	563131867	/nfs/dbraw/zinc/13/18/67/563131867.db2.gz	RMEICGNYNBRCCH-HSZRJFAPSA-N	-1	1	462.999	5.453	1	30		JKEFMM
C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1cccc(C=C3SC(=O)[N-]C3=O)c1)O2	ZINC000038211458	563133170	/nfs/dbraw/zinc/13/31/70/563133170.db2.gz	RTCKBRCGLXAHPA-KBMSDVMXSA-N	-1	1	479.598	5.663	1	30		JKEFMM
CCc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@@H](C#N)c1cccc2ccccc21	ZINC000040631304	563147040	/nfs/dbraw/zinc/14/70/40/563147040.db2.gz	BWXCTHMLRAGOTB-QFIPXVFZSA-N	-1	1	456.527	5.341	1	30		JKEFMM
C=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1C)O2	ZINC000040763279	563147995	/nfs/dbraw/zinc/14/79/95/563147995.db2.gz	FQGJUVGQQLATAC-YPAMIWDWSA-N	-1	1	493.625	5.972	1	30		JKEFMM
CCCCOC([O-])=NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1	ZINC000040934308	563157433	/nfs/dbraw/zinc/15/74/33/563157433.db2.gz	MYHRFHSHVSCQGV-UHFFFAOYSA-N	-1	1	488.650	5.454	1	30		JKEFMM
CCCCOC(=O)[N-]S(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1	ZINC000040934308	563157434	/nfs/dbraw/zinc/15/74/34/563157434.db2.gz	MYHRFHSHVSCQGV-UHFFFAOYSA-N	-1	1	488.650	5.454	1	30		JKEFMM
CCCCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OCCCCCCCC	ZINC000043470229	563170122	/nfs/dbraw/zinc/17/01/22/563170122.db2.gz	GZFWNLYHCIBBCV-UHFFFAOYSA-N	-1	1	494.672	8.644	1	30		JKEFMM
CCCCCCCCCCCCOC(=O)[N-]S(=O)(=O)Nc1c(OC)cc(OC)cc1OC	ZINC000043664128	563170931	/nfs/dbraw/zinc/17/09/31/563170931.db2.gz	HINZIPJYMGFCDD-UHFFFAOYSA-N	-1	1	474.620	5.221	1	30		JKEFMM
CCCCCCCCCCCCCC[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000044246921	563172047	/nfs/dbraw/zinc/17/20/47/563172047.db2.gz	ANIKZCJJPPYYOC-OAQYLSRUSA-N	-1	1	472.667	5.442	1	30		JKEFMM
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC)C[C@H](F)[P@](=O)([O-])O	ZINC000044221407	563172050	/nfs/dbraw/zinc/17/20/50/563172050.db2.gz	ZYIGTSSYUUJSBA-MRJFECKCSA-N	-1	1	466.571	6.446	1	30		JKEFMM
CCCCCCCCCCOC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1	ZINC000049762400	563203396	/nfs/dbraw/zinc/20/33/96/563203396.db2.gz	GGGQDTFIHHKBEH-UHFFFAOYSA-N	-1	1	452.547	6.228	1	30		JKEFMM
CCCCCCCCCCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000049762400	563203397	/nfs/dbraw/zinc/20/33/97/563203397.db2.gz	GGGQDTFIHHKBEH-UHFFFAOYSA-N	-1	1	452.547	6.228	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc(C)cc1)C2=O	ZINC000049784260	563203662	/nfs/dbraw/zinc/20/36/62/563203662.db2.gz	DVKASZYWAIJCAC-UHFFFAOYSA-N	-1	1	493.692	7.963	1	30		JKEFMM
CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc(F)cc1)C2=O	ZINC000049783978	563203677	/nfs/dbraw/zinc/20/36/77/563203677.db2.gz	XVUPOVILCQEGHV-UHFFFAOYSA-N	-1	1	497.655	7.794	1	30		JKEFMM
C=CC(C)(C)c1cc(O)c2oc3c(CC=C(C)C)c([O-])c(O)c(CC=C(C)C)c3c(=O)c2c1O	ZINC000015148349	574413811	/nfs/dbraw/zinc/41/38/11/574413811.db2.gz	CLXFLUDZZDAVOS-UHFFFAOYSA-N	-1	1	464.558	6.250	1	30	endogenous,in-man	JKEFMM