smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](Oc1ccc(/C=C2\NC(=O)[N-]C2=O)cc1)C(=O)[O-]	ZINC000014011428	230371339	/nfs/dbraw/zinc/37/13/39/230371339.db2.gz	OWTWMCDGDJMLEM-LOBLAWFCSA-N	-2	0	276.248	0.719	50	0		CCAARL
COc1ccc(N2C(=O)NC(=O)[C@@H]2CC(=O)[O-])cc1	ZINC000001019457	347952319	/nfs/dbraw/zinc/95/23/19/347952319.db2.gz	SGSXMKBGPYVEOV-VIFPVBQESA-N	-2	0	264.237	0.595	50	0		CCAARL
O=C([O-])CSC[C@H](NC(=O)c1ccccc1)C(=O)[O-]	ZINC000001641341	347958646	/nfs/dbraw/zinc/95/86/46/347958646.db2.gz	ZNPRRHVZHMGIKB-VIFPVBQESA-N	-2	0	283.305	0.687	50	0	biogenic	CCAARL
O=C([O-])CCSc1nnnn1-c1ccc(C(=O)[O-])cc1	ZINC000019854492	348072981	/nfs/dbraw/zinc/07/29/81/348072981.db2.gz	UBVIDRXRQKQRKC-UHFFFAOYSA-N	-2	0	294.292	0.927	50	0		CCAARL
C[C@](O)(C[N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-]	ZINC000090276717	179947429	/nfs/dbraw/zinc/94/74/29/179947429.db2.gz	FZTSRXZTPPKKHH-JTQLQIEISA-N	-2	0	295.263	0.079	50	0		CCAARL
CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2[nH]cnc2C(=O)[O-])C1	ZINC000091493388	180171036	/nfs/dbraw/zinc/17/10/36/180171036.db2.gz	QFXWJAAZHCTFBW-CYBMUJFWSA-N	-2	0	295.295	0.825	50	0		CCAARL
CC(Nc1ccc(C(=O)[O-])cc1)=C1C(=O)[N-]C(=O)NC1=O	ZINC000005033430	388761206	/nfs/dbraw/zinc/76/12/06/388761206.db2.gz	QQXBLGOJPJQFNW-UHFFFAOYSA-N	-2	0	289.247	0.437	50	0		CCAARL
Cc1ccc2c(c1)n(CC(=O)[O-])c(=O)n2CC(=O)[O-]	ZINC000009607723	170382400	/nfs/dbraw/zinc/38/24/00/170382400.db2.gz	BQYICVQWKSSBJT-UHFFFAOYSA-N	-2	0	264.237	0.281	50	0		CCAARL
Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1nnn(C)n1	ZINC000127096930	544603578	/nfs/dbraw/zinc/60/35/78/544603578.db2.gz	PYLWIDHWGOMYOU-UHFFFAOYSA-N	-2	0	297.296	0.018	50	0		CCAARL
C[C@H](NC(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000005352763	299140263	/nfs/dbraw/zinc/14/02/63/299140263.db2.gz	YBQVTWAORGPJPA-KWQFWETISA-N	-2	0	292.291	0.681	50	0		CCAARL
CCCC[C@H](NC(=O)c1cc(=O)n(C)[n-]1)C(=O)[O-]	ZINC000585134650	359251632	/nfs/dbraw/zinc/25/16/32/359251632.db2.gz	DOHPXYGBDCLCPT-ZETCQYMHSA-N	-2	0	255.274	0.499	50	0		CCAARL
O=C([O-])CC[C@@H](NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000037387517	388846352	/nfs/dbraw/zinc/84/63/52/388846352.db2.gz	PTSRBZOZSRJCKX-SNVBAGLBSA-N	-2	0	265.265	0.663	50	0		CCAARL
Cc1nc2[n-]c(CC(=O)[O-])nn2c(=O)c1Br	ZINC000018146001	170744027	/nfs/dbraw/zinc/74/40/27/170744027.db2.gz	CAASPFVVBXJIPK-UHFFFAOYSA-N	-2	0	287.073	0.528	50	0		CCAARL
O=C(COc1ccccc1P(=O)([O-])[O-])N1CCCCC1	ZINC000002783507	347972924	/nfs/dbraw/zinc/97/29/24/347972924.db2.gz	BOPSYFFEUYXJSI-UHFFFAOYSA-N	-2	0	299.263	0.881	50	0		CCAARL
O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	ZINC000002040496	304239863	/nfs/dbraw/zinc/23/98/63/304239863.db2.gz	GCAIEATUVJFSMC-UHFFFAOYSA-N	-4	0	254.150	0.479	50	0		CCAARL
CP(=O)([O-])CN1CCN(C[P@](C)(=O)[O-])CC1	ZINC000019730930	388793811	/nfs/dbraw/zinc/79/38/11/388793811.db2.gz	WQJLZHJCVAUDMU-UHFFFAOYSA-N	-2	0	270.206	0.319	50	0		CCAARL
C[C@H]1Cc2cccc3c2n1c(=O)c(C(=O)c1nn[n-]n1)c3[O-]	ZINC000008830524	348012917	/nfs/dbraw/zinc/01/29/17/348012917.db2.gz	BJSPTAWUYPPUFC-LURJTMIESA-N	-2	0	297.274	0.568	50	0		CCAARL
O=C([O-])CSCCOCCSCC(=O)[O-]	ZINC000001690032	347960561	/nfs/dbraw/zinc/96/05/61/347960561.db2.gz	FOAZYQMVLNFBKU-UHFFFAOYSA-N	-2	0	254.329	0.639	50	0		CCAARL
O=C([O-])COc1ccc(/C=C2/NC(=O)[N-]C2=O)cc1Cl	ZINC000012954621	348023949	/nfs/dbraw/zinc/02/39/49/348023949.db2.gz	WRKCTXBIFSFVLI-XBXARRHUSA-N	-2	0	296.666	0.984	50	0		CCAARL
O=NN(CCCCCCN(CC(=O)[O-])N=O)CC(=O)[O-]	ZINC000031636995	348127125	/nfs/dbraw/zinc/12/71/25/348127125.db2.gz	NSFHKWZXSGNBTG-UHFFFAOYSA-N	-2	0	290.276	0.683	50	0		CCAARL
O=C([O-])C1CCN(S(=O)(=O)[N-]CC(F)(F)F)CC1	ZINC000037656104	348197613	/nfs/dbraw/zinc/19/76/13/348197613.db2.gz	NJNHEUHDILUVAE-UHFFFAOYSA-N	-2	0	290.263	0.180	50	0		CCAARL
C[C@H](NC(=O)[N-]S(=O)(=O)c1ccccc1F)C(=O)[O-]	ZINC000299803994	354055696	/nfs/dbraw/zinc/05/56/96/354055696.db2.gz	PJUZIYWPCGEGIR-LURJTMIESA-N	-2	0	290.272	0.287	50	0		CCAARL
O=C([O-])c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1	ZINC000000245750	304249371	/nfs/dbraw/zinc/24/93/71/304249371.db2.gz	RLEDQUATDGICIA-SNVBAGLBSA-N	-2	0	299.304	0.623	50	0		CCAARL
O=C([O-])CCCNS(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000002700145	347970952	/nfs/dbraw/zinc/97/09/52/347970952.db2.gz	MDXNBESEAZKLMT-UHFFFAOYSA-N	-2	0	287.293	0.528	50	0		CCAARL
O=C([O-])CCN(CCC(=O)[O-])c1ccc2[nH]c(=O)oc2c1	ZINC000005740897	348003336	/nfs/dbraw/zinc/00/33/36/348003336.db2.gz	XARIPQGBMKHCHN-UHFFFAOYSA-N	-2	0	294.263	0.877	50	0		CCAARL
CC(C)C[C@@H](NC(=O)c1c(C(=O)[O-])cnn1C)C(=O)[O-]	ZINC000012397504	388783183	/nfs/dbraw/zinc/78/31/83/388783183.db2.gz	NHDDHIQSPXMKMA-MRVPVSSYSA-N	-2	0	283.284	0.347	50	0		CCAARL
CN1C(C(=O)[O-])=C([O-])c2ccccc2S1(=O)=O	ZINC000101311446	389072476	/nfs/dbraw/zinc/07/24/76/389072476.db2.gz	HTZOXRHYFAORSJ-UHFFFAOYSA-N	-2	0	255.251	0.632	50	0		CCAARL
CC(C)n1cc(C(=O)[O-])c(=O)c(C(=O)N[C@H](C)C(=O)[O-])c1	ZINC000426705947	389677206	/nfs/dbraw/zinc/67/72/06/389677206.db2.gz	XIAKPTMRVYLULL-SSDOTTSWSA-N	-2	0	296.279	0.330	50	0		CCAARL
O=C([O-])/C=C\C(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000004900356	170038545	/nfs/dbraw/zinc/03/85/45/170038545.db2.gz	RYQRLALRSDOCPC-ARJAWSKDSA-N	-2	0	251.194	0.670	50	0		CCAARL
Cc1occc1C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000020295950	171135982	/nfs/dbraw/zinc/13/59/82/171135982.db2.gz	MZLVQXFNQJPFNH-MRVPVSSYSA-N	-2	0	255.226	0.636	50	0		CCAARL
COc1ccc([N-]S(=O)(=O)c2cn[nH]c2)c(C(=O)[O-])c1	ZINC000148545381	524697556	/nfs/dbraw/zinc/69/75/56/524697556.db2.gz	JQNXPTKOYIPHAT-UHFFFAOYSA-N	-2	0	297.292	0.917	50	0		CCAARL
Cn1[n-]c(C(=O)N2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)cc1=O	ZINC000863981715	645152045	/nfs/dbraw/zinc/15/20/45/645152045.db2.gz	LBITXPGFLGCYIS-MIMYLULJSA-N	-2	0	293.323	0.984	50	0		CCAARL
O=C([O-])/C=C/C(=O)NCC1CCC(C(=O)[O-])CC1	ZINC000000198113	347941758	/nfs/dbraw/zinc/94/17/58/347941758.db2.gz	XFEDBGCHJRFAAA-AATRIKPKSA-N	-2	0	255.270	0.634	50	0		CCAARL
C[C@@H]1Cc2cccc3c2n1c(=O)c(C(=O)c1nn[n-]n1)c3[O-]	ZINC000008984230	348013784	/nfs/dbraw/zinc/01/37/84/348013784.db2.gz	BJSPTAWUYPPUFC-ZCFIWIBFSA-N	-2	0	297.274	0.568	50	0		CCAARL
O=C([O-])[C@@H]1O[C@@H](C(=O)[O-])[C@@H]2[C@H]1C(F)(F)C2(F)F	ZINC000057836507	304155203	/nfs/dbraw/zinc/15/52/03/304155203.db2.gz	ZBYYITGKQLENSW-GJPGBQJBSA-N	-2	0	258.123	0.440	50	0		CCAARL
O=C([O-])CC[C@H](NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000035856038	388837614	/nfs/dbraw/zinc/83/76/14/388837614.db2.gz	PTSRBZOZSRJCKX-JTQLQIEISA-N	-2	0	265.265	0.663	50	0	in-man	CCAARL
Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000005363399	170089584	/nfs/dbraw/zinc/08/95/84/170089584.db2.gz	SVCQSZKHLAERDL-VIFPVBQESA-N	-2	0	287.293	0.201	50	0		CCAARL
C(N=c1nc(C2CCCC2)[n-]s1)c1nnn[n-]1	ZINC000585087371	581226362	/nfs/dbraw/zinc/22/63/62/581226362.db2.gz	ZCIUMHQXADRWJD-UHFFFAOYSA-N	-2	0	251.319	0.743	50	0		CCAARL
O=C([O-])c1nn(-c2cccc(F)c2)c([O-])cc1=O	ZINC000082415000	177984171	/nfs/dbraw/zinc/98/41/71/177984171.db2.gz	DQFHGWGYSJFRHZ-UHFFFAOYSA-N	-2	0	250.185	0.775	50	0		CCAARL
CSCC[C@@H](Nc1ncncc1CC(=O)[O-])C(=O)[O-]	ZINC000095389037	349606314	/nfs/dbraw/zinc/60/63/14/349606314.db2.gz	RWCVAWPQFOYLRA-MRVPVSSYSA-N	-2	0	285.325	0.722	50	0		CCAARL
CS(=O)(=O)N(CC(=O)[O-])c1ccc(C(=O)[O-])cc1	ZINC000098063783	349650773	/nfs/dbraw/zinc/65/07/73/349650773.db2.gz	QTAIOABGWKLJRT-UHFFFAOYSA-N	-2	0	273.266	0.235	50	0		CCAARL
O=C([O-])c1cccnc1SCc1cc(=O)[nH]c(=O)[nH]1	ZINC000000984085	347952133	/nfs/dbraw/zinc/95/21/33/347952133.db2.gz	YQXWWKBJJUXQOE-UHFFFAOYSA-N	-2	0	279.277	0.449	50	0		CCAARL
O=C([O-])CCC(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000000190089	347941783	/nfs/dbraw/zinc/94/17/83/347941783.db2.gz	UXPYVXQKXHHPSL-UHFFFAOYSA-N	-2	0	251.238	0.866	50	0		CCAARL
CC(=O)Oc1cc(C(=O)[O-])c(OC(C)=O)cc1C(=O)[O-]	ZINC000005817119	348003218	/nfs/dbraw/zinc/00/32/18/348003218.db2.gz	KEQYAPCJTPKAES-UHFFFAOYSA-N	-2	0	282.204	0.934	50	0		CCAARL
O=C(COc1ccccc1P(=O)([O-])[O-])NC1CCCC1	ZINC000009306561	348013896	/nfs/dbraw/zinc/01/38/96/348013896.db2.gz	OUYPHOGRFCIRMR-UHFFFAOYSA-N	-2	0	299.263	0.927	50	0	in-vitro	CCAARL
O=C([O-])CCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000003156219	347978319	/nfs/dbraw/zinc/97/83/19/347978319.db2.gz	OGMCFVKEZAPCEG-UHFFFAOYSA-N	-3	0	281.220	0.886	50	0		CCAARL
O=C([O-])C[C@@H](NC(=O)Nc1ccc(F)cc1)C(=O)[O-]	ZINC000032628408	348135725	/nfs/dbraw/zinc/13/57/25/348135725.db2.gz	PHRCRVOUDWVQGJ-MRVPVSSYSA-N	-2	0	270.216	0.875	50	0		CCAARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000000056710	304057598	/nfs/dbraw/zinc/05/75/98/304057598.db2.gz	FEFFSKLJNYRHQN-VIFPVBQESA-N	-2	0	277.232	0.601	50	0	aggregator,in-vitro	CCAARL
O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])N(C(=O)C[C@H]2CCCCO2)C1	ZINC000585134508	359250771	/nfs/dbraw/zinc/25/07/71/359250771.db2.gz	XFBZUHQHHWUBBP-GMTAPVOTSA-N	-2	0	299.323	0.722	50	0		CCAARL
CN(CC(=O)[O-])S(=O)(=O)c1cccc(CC(=O)[O-])c1	ZINC000575064223	335060995	/nfs/dbraw/zinc/06/09/95/335060995.db2.gz	XCPZKHQVSNEUMS-UHFFFAOYSA-N	-2	0	287.293	0.019	50	0		CCAARL
O=C([O-])CCC(=NNC(=O)c1ccccc1F)C(=O)[O-]	ZINC000254515921	636661525	/nfs/dbraw/zinc/66/15/25/636661525.db2.gz	CNLAHGPQLUAQIB-UHFFFAOYSA-N	-2	0	282.227	0.861	50	0		CCAARL
O=C([O-])c1ccc(CN2C[C@@H](C(=O)[O-])CC2=O)cc1	ZINC000001985787	347964061	/nfs/dbraw/zinc/96/40/61/347964061.db2.gz	YRWBEYHBSUXSJU-JTQLQIEISA-N	-2	0	263.249	0.818	50	0		CCAARL
C[C@H](CNC(=O)[C@@]1(C(=O)[O-])CC=CCC1)C(=O)[O-]	ZINC000655558838	412619223	/nfs/dbraw/zinc/61/92/23/412619223.db2.gz	LWQMXXYRQAVQKR-PRHODGIISA-N	-2	0	255.270	0.634	50	0		CCAARL
COc1cccc(-c2noc(=NCc3nnn[n-]3)[n-]2)c1	ZINC000585135178	839618568	/nfs/dbraw/zinc/61/85/68/839618568.db2.gz	GAYXFQOGGABBEY-UHFFFAOYSA-N	-2	0	273.256	0.292	50	0		CCAARL
CC(C)[C@H](NC(=O)c1nccnc1C(=O)[O-])C(=O)[O-]	ZINC000004324890	347993323	/nfs/dbraw/zinc/99/33/23/347993323.db2.gz	CFJLOKXJHSMEMI-LURJTMIESA-N	-2	0	267.241	0.014	50	0		CCAARL
CCOC(=O)[C@H](CCC(=O)[O-])[N-]C(=O)C(F)(F)F	ZINC000016125522	348044457	/nfs/dbraw/zinc/04/44/57/348044457.db2.gz	FDYYYAZAOZPMTO-YFKPBYRVSA-N	-2	0	271.191	0.461	50	0		CCAARL
CC(C)(C)OC(=O)N1CCC(C(=O)[O-])(C(=O)[O-])C1	ZINC000090225701	349429183	/nfs/dbraw/zinc/42/91/83/349429183.db2.gz	NBIUCLGHGBNZCI-UHFFFAOYSA-N	-2	0	259.258	0.783	50	0		CCAARL
O=C([O-])[C@@H](NC(=O)[C@@H]1CC[C@H](C(=O)[O-])O1)c1ccccc1	ZINC000230116947	352104419	/nfs/dbraw/zinc/10/44/19/352104419.db2.gz	HZXXFCJPIBVNBG-AXFHLTTASA-N	-2	0	293.275	0.561	50	0		CCAARL
O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)C[C@H]2CCCCO2)C1	ZINC000585134509	359250287	/nfs/dbraw/zinc/25/02/87/359250287.db2.gz	XFBZUHQHHWUBBP-MXWKQRLJSA-N	-2	0	299.323	0.722	50	0		CCAARL
O=C([O-])c1cc(=O)[nH]c2ccc(S(=O)(=O)[O-])cc21	ZINC000003028982	304220170	/nfs/dbraw/zinc/22/01/70/304220170.db2.gz	YWPLBKLRECYQIU-UHFFFAOYSA-N	-2	0	269.234	0.473	50	0		CCAARL
O=C([O-])c1ccc(N2C(=O)C=CC2=O)cc1C(=O)[O-]	ZINC000004204087	304245637	/nfs/dbraw/zinc/24/56/37/304245637.db2.gz	TVCWROCCGJJZDF-UHFFFAOYSA-N	-2	0	261.189	0.512	50	0		CCAARL
CCCC[C@@H](CCCc1c([O-])[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000006757044	397372825	/nfs/dbraw/zinc/37/28/25/397372825.db2.gz	PDOCFQKZAQUNGN-QMMMGPOBSA-N	-2	0	284.312	0.983	50	0		CCAARL
O=C([O-])C[C@@H](Nc1ncnc2ccccc21)C(=O)[O-]	ZINC000006045712	170171707	/nfs/dbraw/zinc/17/17/07/170171707.db2.gz	YZZVXFISNQRUSO-SECBINFHSA-N	-2	0	261.237	0.392	50	0	biogenic	CCAARL
O=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])c(O)c1	ZINC000000040342	347936400	/nfs/dbraw/zinc/93/64/00/347936400.db2.gz	OLYUBEFYXWWLDK-UHFFFAOYSA-N	-2	0	253.210	0.894	50	0		CCAARL
O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])N(C(=O)C[C@@H]2CCCCO2)C1	ZINC000585134510	359249890	/nfs/dbraw/zinc/24/98/90/359249890.db2.gz	XFBZUHQHHWUBBP-OUAUKWLOSA-N	-2	0	299.323	0.722	50	0		CCAARL
CCOC(=O)C(CCC(=O)[O-])(CCC(=O)[O-])C(C)=O	ZINC000002169286	388755493	/nfs/dbraw/zinc/75/54/93/388755493.db2.gz	OYYWSHUPASUUHF-UHFFFAOYSA-N	-2	0	274.269	0.855	50	0		CCAARL
COc1cc(CC(=O)[O-])ccc1OS(=O)(=O)[O-]	ZINC000022060236	171351778	/nfs/dbraw/zinc/35/17/78/171351778.db2.gz	IACOAKYXFIWAQN-UHFFFAOYSA-N	-2	0	262.239	0.504	50	0	endogenous,in-man	CCAARL
O=C([O-])C[C@H](Sc1n[n-]c(=S)s1)C(=O)[O-]	ZINC000002570352	347969397	/nfs/dbraw/zinc/96/93/97/347969397.db2.gz	YUMSRJNRCPVTBZ-REOHCLBHSA-N	-3	0	266.325	0.847	50	0		CCAARL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000005758333	304081262	/nfs/dbraw/zinc/08/12/62/304081262.db2.gz	JHEGVHCZUULIPW-MRVPVSSYSA-N	-2	0	263.205	0.211	50	0		CCAARL
COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[n-]1	ZINC000012480354	388784429	/nfs/dbraw/zinc/78/44/29/388784429.db2.gz	LDQKGHZUWRHMNQ-UHFFFAOYSA-N	-2	0	276.248	0.579	50	0		CCAARL
O=C([O-])c1nnn(Cc2ccc(F)cc2)c1C(=O)[O-]	ZINC000057509640	348610750	/nfs/dbraw/zinc/61/07/50/348610750.db2.gz	SBHSMORNXIUJII-UHFFFAOYSA-N	-2	0	265.200	0.862	50	0		CCAARL
CS(=O)(=O)[N-]C(=O)c1cc(F)c([O-])cc1F	ZINC000113664450	349818473	/nfs/dbraw/zinc/81/84/73/349818473.db2.gz	DWBVTHBWWKFOSO-UHFFFAOYSA-N	-2	0	251.210	0.360	50	0		CCAARL
CC[C@@H](C)[C@H](NC(=O)CCc1cc(=O)[n-]o1)C(=O)[O-]	ZINC000217707556	351949919	/nfs/dbraw/zinc/94/99/19/351949919.db2.gz	XNNZKWIUQLHGCQ-HQJQHLMTSA-N	-2	0	270.285	0.928	50	0	biogenic	CCAARL
O=C([O-])CSc1nsc(SCC(=O)[O-])n1	ZINC000002025582	347964226	/nfs/dbraw/zinc/96/42/26/347964226.db2.gz	ZFCPCFWCBDYWAI-UHFFFAOYSA-N	-2	0	266.325	0.892	50	0		CCAARL
CC(C)Cc1cc(C(=O)[O-])[nH]c2nc(=O)[n-]c(=O)c1-2	ZINC000066442582	279240325	/nfs/dbraw/zinc/24/03/25/279240325.db2.gz	WEIANLGKIOWDFR-UHFFFAOYSA-N	-2	0	263.253	0.920	50	0	biogenic	CCAARL
CC(C)C[C@@H](NC(=O)c1cc(=O)n(C)[n-]1)C(=O)[O-]	ZINC000863981907	614195798	/nfs/dbraw/zinc/19/57/98/614195798.db2.gz	UDYHLAFEJSWRHR-MRVPVSSYSA-N	-2	0	255.274	0.355	50	0		CCAARL
O=C([O-])CN(C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1)c1ccccc1	ZINC000252482569	352515842	/nfs/dbraw/zinc/51/58/42/352515842.db2.gz	DJDZJBBMSMCOGE-WDEREUQCSA-N	-2	0	293.275	0.736	50	0		CCAARL
O=C([O-])[C@H](CO)n1c(=O)c2sccc2[n-]c1=S	ZINC000067341253	304171251	/nfs/dbraw/zinc/17/12/51/304171251.db2.gz	BFAHNKSBTTVFME-YFKPBYRVSA-N	-2	0	272.307	0.739	50	0		CCAARL
CN(C=O)C[P@](=O)([O-])[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000002261593	388756523	/nfs/dbraw/zinc/75/65/23/388756523.db2.gz	VTJDMBHHAIXNPV-LLVKDONJSA-N	-2	0	285.236	0.998	50	0		CCAARL
Cn1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)n1	ZINC000009220082	170367347	/nfs/dbraw/zinc/36/73/47/170367347.db2.gz	MTQDZPSFNWORRE-UHFFFAOYSA-N	-2	0	281.293	0.919	50	0		CCAARL
O=C([O-])CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000022066547	574413933	/nfs/dbraw/zinc/41/39/33/574413933.db2.gz	ZMLAEOWQOQIWJT-JTQLQIEISA-N	-2	0	281.264	0.369	50	0	endogenous,in-vitro	CCAARL
O=C([O-])CCC(=NNC(=O)c1cccnc1)C(=O)[O-]	ZINC000254672018	649906203	/nfs/dbraw/zinc/90/62/03/649906203.db2.gz	YVEUSNQTBBDCQG-UHFFFAOYSA-N	-2	0	265.225	0.117	50	0		CCAARL
CS(=O)(=O)c1ccc(C(=O)[O-])c(O)c1C(=O)[O-]	ZINC000000039813	347936594	/nfs/dbraw/zinc/93/65/94/347936594.db2.gz	IWFWLRDKISOXJS-UHFFFAOYSA-N	-2	0	260.223	0.192	50	0		CCAARL
[NH3+][C@@](C(=O)[O-])(c1ccc(P(=O)([O-])[O-])cc1)C1CC1	ZINC000001894000	347963455	/nfs/dbraw/zinc/96/34/55/347963455.db2.gz	IGODGTDUQSMDQU-LLVKDONJSA-N	-2	0	271.209	0.138	50	0	in-vitro	CCAARL
CC[C@H](NS(=O)(=O)c1ccccc1C(=O)[O-])C(=O)[O-]	ZINC000071772856	348911261	/nfs/dbraw/zinc/91/12/61/348911261.db2.gz	ZSZRAZFBMCPXTN-QMMMGPOBSA-N	-2	0	287.293	0.526	50	0		CCAARL
C[C@@H](CNC(=O)[C@@]1(C(=O)[O-])CC=CCC1)C(=O)[O-]	ZINC000655558841	412619753	/nfs/dbraw/zinc/61/97/53/412619753.db2.gz	LWQMXXYRQAVQKR-QPUJVOFHSA-N	-2	0	255.270	0.634	50	0		CCAARL
CN(C=O)C[P@](=O)([O-])[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000002261591	388756174	/nfs/dbraw/zinc/75/61/74/388756174.db2.gz	VTJDMBHHAIXNPV-NSHDSACASA-N	-2	0	285.236	0.998	50	0		CCAARL
O=C([O-])c1ccc(-n2[n-]c(=O)c3nccnc3c2=O)cc1	ZINC000004370307	388759128	/nfs/dbraw/zinc/75/91/28/388759128.db2.gz	AURLAPBRZCZHSW-UHFFFAOYSA-N	-2	0	284.231	0.167	50	0		CCAARL
O=C1[N-]C(=O)C(=C([O-])c2cccc(-n3cccc3)c2)C(=O)N1	ZINC000103501947	397407396	/nfs/dbraw/zinc/40/73/96/397407396.db2.gz	OHJPTLPGIOUYPV-UHFFFAOYSA-N	-2	0	297.270	0.642	50	0		CCAARL
O=C([O-])CSC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	ZINC000002041830	169771026	/nfs/dbraw/zinc/77/10/26/169771026.db2.gz	ZNPRRHVZHMGIKB-SECBINFHSA-N	-2	0	283.305	0.687	50	0		CCAARL
O=C([O-])CC[C@H](NC(=O)c1ccccc1F)C(=O)[O-]	ZINC000037387997	173171917	/nfs/dbraw/zinc/17/19/17/173171917.db2.gz	YRVUXYINQRKVCK-VIFPVBQESA-N	-2	0	269.228	0.874	50	0		CCAARL
CCc1ccc2c(c1)c([O-])c(C(=O)c1nn[n-]n1)c(=O)n2C	ZINC000008828902	288576203	/nfs/dbraw/zinc/57/62/03/288576203.db2.gz	FBPRBLCSFXKZQD-UHFFFAOYSA-N	-2	0	299.290	0.551	50	0		CCAARL
CSCC[C@H](Nc1ncncc1CC(=O)[O-])C(=O)[O-]	ZINC000095389036	349606182	/nfs/dbraw/zinc/60/61/82/349606182.db2.gz	RWCVAWPQFOYLRA-QMMMGPOBSA-N	-2	0	285.325	0.722	50	0		CCAARL
COC(=O)Nn1c(C)c(C(=O)[O-])c(=O)c(C(=O)[O-])c1C	ZINC000043190922	291210787	/nfs/dbraw/zinc/21/07/87/291210787.db2.gz	NDDSATQCCRXSHM-UHFFFAOYSA-N	-2	0	284.224	0.171	50	0		CCAARL
O=C([O-])CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000002169925	169778855	/nfs/dbraw/zinc/77/88/55/169778855.db2.gz	PJLOGZZDKDUMFU-SECBINFHSA-N	-2	0	287.293	0.283	50	0		CCAARL
O=C([O-])CC(CC(=O)[O-])(C(=O)[O-])c1ccccc1	ZINC000005119557	170068070	/nfs/dbraw/zinc/06/80/70/170068070.db2.gz	PCGKIOUIVYWRNK-UHFFFAOYSA-N	-3	0	252.222	0.958	50	0		CCAARL
O=C([O-])CC[C@@H](C(=O)[O-])N1Cc2ccccc2C1=O	ZINC000006117316	170177284	/nfs/dbraw/zinc/17/72/84/170177284.db2.gz	RVTDLRPXGAMZGP-JTQLQIEISA-N	-2	0	263.249	0.960	50	0	biogenic	CCAARL
O=C([O-])COc1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1	ZINC000002788646	347972953	/nfs/dbraw/zinc/97/29/53/347972953.db2.gz	ZXOHIHGUNPSEOF-ONGXEEELSA-N	-2	0	283.305	0.938	50	0		CCAARL
O=C([O-])CSc1nnc(NC(=O)CC(=O)[O-])s1	ZINC000004107219	347989409	/nfs/dbraw/zinc/98/94/09/347989409.db2.gz	BWOWEDICLWMVDX-UHFFFAOYSA-N	-2	0	277.283	0.128	50	0		CCAARL
C[C@H](NS(=O)(=O)c1cccc(C(=O)[O-])c1)C(=O)[O-]	ZINC000003406764	347982715	/nfs/dbraw/zinc/98/27/15/347982715.db2.gz	UOQGSIRQVJGXDB-LURJTMIESA-N	-2	0	273.266	0.136	50	0		CCAARL
O=C([O-])C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)[O-]	ZINC000032628410	348135935	/nfs/dbraw/zinc/13/59/35/348135935.db2.gz	PHRCRVOUDWVQGJ-QMMMGPOBSA-N	-2	0	270.216	0.875	50	0		CCAARL
C[C@@H](NC(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000005352767	296074120	/nfs/dbraw/zinc/07/41/20/296074120.db2.gz	YBQVTWAORGPJPA-KCJUWKMLSA-N	-2	0	292.291	0.681	50	0		CCAARL
O=C([O-])/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000209189250	389131347	/nfs/dbraw/zinc/13/13/47/389131347.db2.gz	ROENVOKFBNPTEB-ARJAWSKDSA-N	-2	0	252.182	0.880	50	0		CCAARL
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000117603272	389136313	/nfs/dbraw/zinc/13/63/13/389136313.db2.gz	DYMWLRVGPQDELA-RNFRBKRXSA-N	-2	0	259.258	0.781	50	0		CCAARL
O=C([O-])c1nn(-c2ccc(F)cc2)c([O-])cc1=O	ZINC000019946636	304284541	/nfs/dbraw/zinc/28/45/41/304284541.db2.gz	DUQRMDICQHLSSL-UHFFFAOYSA-N	-2	0	250.185	0.775	50	0		CCAARL
O=C([O-])CC[C@H](NC(=O)c1[nH]nc2ccccc21)C(=O)[O-]	ZINC000037395623	173176149	/nfs/dbraw/zinc/17/61/49/173176149.db2.gz	UGXOBLDZJCZHAI-VIFPVBQESA-N	-2	0	291.263	0.611	50	0		CCAARL
CC(C)(C)OC(=O)N1CC(C(C(=O)[O-])C(=O)[O-])C1	ZINC000044563523	175206277	/nfs/dbraw/zinc/20/62/77/175206277.db2.gz	WORKXXJEHCMZEG-UHFFFAOYSA-N	-2	0	259.258	0.639	50	0		CCAARL
COCc1nn2c([n-]1)nc(C)c(CCC(=O)[O-])c2=O	ZINC000102754909	349684339	/nfs/dbraw/zinc/68/43/39/349684339.db2.gz	WJYWJVVQSUNBGL-UHFFFAOYSA-N	-2	0	266.257	0.302	50	0		CCAARL
O=C([O-])[C@@H]1C[C@]1(C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000075286400	349030658	/nfs/dbraw/zinc/03/06/58/349030658.db2.gz	HFDITUNDDSWCNI-SDBXPKJASA-N	-2	0	275.216	0.211	50	0		CCAARL
COc1cc(C(=O)[O-])cc(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)c1	ZINC000426404419	389665586	/nfs/dbraw/zinc/66/55/86/389665586.db2.gz	WPZIMWNWJXJKRS-AOOOYVTPSA-N	-2	0	293.275	0.986	50	0		CCAARL
Cc1cc(CN(C)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])ccn1	ZINC000426409547	230417672	/nfs/dbraw/zinc/41/76/72/230417672.db2.gz	VGAGXLVFEUXBLY-SNVBAGLBSA-N	-2	0	295.295	0.459	50	0		CCAARL
O=C([O-])CCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O	ZINC000003111347	347978208	/nfs/dbraw/zinc/97/82/08/347978208.db2.gz	IKCZSJMNPSDPNT-UHFFFAOYSA-N	-2	0	263.205	0.456	50	0		CCAARL
Cc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000000274647	169594638	/nfs/dbraw/zinc/59/46/38/169594638.db2.gz	SZXDVECDHDWSAU-UHFFFAOYSA-N	-2	0	287.293	0.155	50	0		CCAARL
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000117603277	389136549	/nfs/dbraw/zinc/13/65/49/389136549.db2.gz	DYMWLRVGPQDELA-RQJHMYQMSA-N	-2	0	259.258	0.781	50	0		CCAARL
Cc1occc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000020295947	171136063	/nfs/dbraw/zinc/13/60/63/171136063.db2.gz	MZLVQXFNQJPFNH-QMMMGPOBSA-N	-2	0	255.226	0.636	50	0		CCAARL
C[C@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O	ZINC000000150007	298216251	/nfs/dbraw/zinc/21/62/51/298216251.db2.gz	BLCZRJJUSHWSFB-RXMQYKEDSA-N	-2	0	263.205	0.454	50	0		CCAARL
C[C@H](Sc1nnnn1-c1ccc(C(=O)[O-])cc1)C(=O)[O-]	ZINC000019854478	348072975	/nfs/dbraw/zinc/07/29/75/348072975.db2.gz	OHKXCAFMCSYUAY-LURJTMIESA-N	-2	0	294.292	0.926	50	0		CCAARL
O=C([O-])[C@@H]1CCCN(S(=O)(=O)[N-]CC(F)(F)F)C1	ZINC000037656106	348197955	/nfs/dbraw/zinc/19/79/55/348197955.db2.gz	LZFXZFCBIQMKCA-ZCFIWIBFSA-N	-2	0	290.263	0.180	50	0		CCAARL
O=C([O-])[C@H]1C[C@@]1(C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000075286394	349031014	/nfs/dbraw/zinc/03/10/14/349031014.db2.gz	HFDITUNDDSWCNI-AMIZOPFISA-N	-2	0	275.216	0.211	50	0		CCAARL
Cc1nn(C)c(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1Cl	ZINC000426495552	389670012	/nfs/dbraw/zinc/67/00/12/389670012.db2.gz	BMDVJDCSVZFOBJ-RXMQYKEDSA-N	-2	0	289.675	0.040	50	0		CCAARL
O=C1[N-]C(=O)/C(=C\c2ccc(/C=C3/NC(=O)[N-]C3=O)cc2)N1	ZINC000008665105	170344890	/nfs/dbraw/zinc/34/48/90/170344890.db2.gz	GZMJNPDFTRZZQJ-NXZHAISVSA-N	-2	0	298.258	0.047	50	0		CCAARL
Cc1nnc(=O)[nH]c1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000012112594	170469096	/nfs/dbraw/zinc/46/90/96/170469096.db2.gz	HAWLDTDJJFZPTP-UHFFFAOYSA-N	-2	0	290.235	0.613	50	0		CCAARL
CCCS(=O)(=O)[N-]c1ncc(C(=O)[O-])s1	ZINC000720013743	545872486	/nfs/dbraw/zinc/87/24/86/545872486.db2.gz	GGMNRFLPBRHELK-UHFFFAOYSA-N	-2	0	250.301	0.993	50	0		CCAARL
C[C@H](CN(C)C(=O)[C@@]1(C(=O)[O-])CC1(C)C)C(=O)[O-]	ZINC000585095651	545102676	/nfs/dbraw/zinc/10/26/76/545102676.db2.gz	WZNAOHOKWFZRTH-JMCQJSRRSA-N	-2	0	257.286	0.666	50	0		CCAARL
CN(CC(=O)[O-])S(=O)(=O)c1cc(C(=O)[O-])cs1	ZINC000013300099	348026152	/nfs/dbraw/zinc/02/61/52/348026152.db2.gz	SXYRGAOCGDYASI-UHFFFAOYSA-N	-2	0	279.295	0.151	50	0		CCAARL
O=C([O-])CN(CC(=O)[O-])C(=O)/C=C\c1ccccc1	ZINC000033687359	304065712	/nfs/dbraw/zinc/06/57/12/304065712.db2.gz	LPPFYUTXTHAZBH-SREVYHEPSA-N	-2	0	263.249	0.698	50	0		CCAARL
O=C([O-])[C@@H](CO)n1c(=O)c2sccc2[n-]c1=S	ZINC000067341258	304094080	/nfs/dbraw/zinc/09/40/80/304094080.db2.gz	BFAHNKSBTTVFME-RXMQYKEDSA-N	-2	0	272.307	0.739	50	0		CCAARL
CN1C(=O)[N-]C(=O)C(=C([O-])C=Cc2ccncc2)C1=O	ZINC000101409416	289849825	/nfs/dbraw/zinc/84/98/25/289849825.db2.gz	ATYXWQHBGDKNIV-ZKAKZSDCSA-N	-2	0	273.248	0.615	50	0		CCAARL
O=C([O-])C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000000056756	347937393	/nfs/dbraw/zinc/93/73/93/347937393.db2.gz	VAFNMNRKDDAKRM-NSHDSACASA-N	-2	0	290.275	0.755	50	0	endogenous,in-man	CCAARL
C[C@H](CNC(=O)C1(C(=O)[O-])C(C)(C)C1(C)C)C(=O)[O-]	ZINC000585134785	359251843	/nfs/dbraw/zinc/25/18/43/359251843.db2.gz	JWBBXMMFZUQIEE-SSDOTTSWSA-N	-2	0	271.313	0.960	50	0		CCAARL
O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	ZINC000000391925	304223391	/nfs/dbraw/zinc/22/33/91/304223391.db2.gz	CYIDZMCFTVVTJO-UHFFFAOYSA-N	-4	0	254.150	0.479	50	0	in-vivo	CCAARL
O=C([O-])CC[C@@H](NC(=O)c1ccccc1O)C(=O)[O-]	ZINC000002173019	388755716	/nfs/dbraw/zinc/75/57/16/388755716.db2.gz	SLCAFYIDOSJSMB-MRVPVSSYSA-N	-2	0	267.237	0.440	50	0		CCAARL
C[C@H](CS(=O)(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-]	ZINC000011848942	388774867	/nfs/dbraw/zinc/77/48/67/388774867.db2.gz	XYONCUVJHOYVNJ-SSDOTTSWSA-N	-2	0	287.293	0.847	50	0		CCAARL
COc1cc(C)c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]	ZINC000005450731	170100211	/nfs/dbraw/zinc/10/02/11/170100211.db2.gz	VJQFSOQTALWAFZ-UHFFFAOYSA-N	-2	0	282.295	0.497	50	0		CCAARL
O=C([O-])CC[PH+](CCC(=O)[O-])CCC(=O)[O-]	ZINC000002517013	347968395	/nfs/dbraw/zinc/96/83/95/347968395.db2.gz	PZBFGYYEXUXCOF-UHFFFAOYSA-N	-2	0	250.187	0.892	50	0	in-vitro	CCAARL
Cn1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)n1	ZINC000028779210	348108711	/nfs/dbraw/zinc/10/87/11/348108711.db2.gz	UHFKOPDOGPVXML-UHFFFAOYSA-N	-2	0	281.293	0.919	50	0		CCAARL
Cc1c(C(=O)[O-])sc2ncn(CC(=O)[O-])c(=O)c12	ZINC000000149864	388752345	/nfs/dbraw/zinc/75/23/45/388752345.db2.gz	ZYANXQZKMPJBBF-UHFFFAOYSA-N	-2	0	268.250	0.549	50	0		CCAARL
CCOC(=O)c1nc([C@@H](C)N=c2nc(CC)[n-]s2)n[n-]1	ZINC000585092894	390356792	/nfs/dbraw/zinc/35/67/92/390356792.db2.gz	SQZISDVHCQJPRZ-ZCFIWIBFSA-N	-2	0	296.356	0.990	50	0		CCAARL
O=C([O-])CC[C@H](C(=O)[O-])N1Cc2ccccc2C1=O	ZINC000006117319	170177199	/nfs/dbraw/zinc/17/71/99/170177199.db2.gz	RVTDLRPXGAMZGP-SNVBAGLBSA-N	-2	0	263.249	0.960	50	0		CCAARL
C[C@@H](CN(C)C(=O)[C@]1(C(=O)[O-])CC1(C)C)C(=O)[O-]	ZINC000585095654	545102705	/nfs/dbraw/zinc/10/27/05/545102705.db2.gz	WZNAOHOKWFZRTH-MADCSZMMSA-N	-2	0	257.286	0.666	50	0		CCAARL
O=C([O-])CCC(=NNC(=O)c1ccccn1)C(=O)[O-]	ZINC000254821701	649910324	/nfs/dbraw/zinc/91/03/24/649910324.db2.gz	CTAHYOHYIPRBHR-UHFFFAOYSA-N	-2	0	265.225	0.117	50	0		CCAARL
O=C([O-])CSc1nnc(SCC(=O)[O-])s1	ZINC000003133987	230367639	/nfs/dbraw/zinc/36/76/39/230367639.db2.gz	DRWZLZORCZNETP-UHFFFAOYSA-N	-2	0	266.325	0.892	50	0		CCAARL
O=C([O-])CCc1nn2c([n-]1)nc(C(F)F)cc2=O	ZINC000100649367	349658730	/nfs/dbraw/zinc/65/87/30/349658730.db2.gz	RYZPHVTUDAZDQB-UHFFFAOYSA-N	-2	0	258.184	0.372	50	0		CCAARL
Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000002020193	347963780	/nfs/dbraw/zinc/96/37/80/347963780.db2.gz	GADGMZDHLQLZRI-SECBINFHSA-N	-2	0	266.253	0.317	50	0	in-vitro	CCAARL
CCOC(=O)c1c(C(=O)[O-])[n-]c(C(=O)[O-])c1C(=O)OCC	ZINC000002519536	347967871	/nfs/dbraw/zinc/96/78/71/347967871.db2.gz	BFJDCLVUUNLIGT-UHFFFAOYSA-N	-3	0	299.235	0.765	50	0		CCAARL
CCCC[C@@H](NC(=O)c1cc(=O)n(C)[n-]1)C(=O)[O-]	ZINC000585134649	359250263	/nfs/dbraw/zinc/25/02/63/359250263.db2.gz	DOHPXYGBDCLCPT-SSDOTTSWSA-N	-2	0	255.274	0.499	50	0		CCAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1S(=O)(=O)[O-]	ZINC000102580787	389075179	/nfs/dbraw/zinc/07/51/79/389075179.db2.gz	ARQAQKSMMROSJC-SECBINFHSA-N	-2	0	254.267	0.666	50	0		CCAARL
O=C([O-])CN(CC(=O)[O-])C(=O)/C=C/c1ccccc1	ZINC000003193241	169867070	/nfs/dbraw/zinc/86/70/70/169867070.db2.gz	LPPFYUTXTHAZBH-VOTSOKGWSA-N	-2	0	263.249	0.698	50	0		CCAARL
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(=O)[O-])c1	ZINC000685940266	545870504	/nfs/dbraw/zinc/87/05/04/545870504.db2.gz	BCDJLIRFGHUHNR-NXEZZACHSA-N	-2	0	283.305	0.521	50	0		CCAARL
CC(C)S(=O)(=O)[N-]c1ncc(C(=O)[O-])s1	ZINC000720013735	545872050	/nfs/dbraw/zinc/87/20/50/545872050.db2.gz	DITLBMZSEDRCGN-UHFFFAOYSA-N	-2	0	250.301	0.991	50	0		CCAARL
CC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)[N-]C(=O)NC1=O	ZINC000020503350	280824370	/nfs/dbraw/zinc/82/43/70/280824370.db2.gz	QQIWXIGLBBTLBE-UHFFFAOYSA-N	-2	0	289.247	0.437	50	0		CCAARL
C[C@@H](CN(C)C(=O)[C@@]1(C(=O)[O-])CC1(C)C)C(=O)[O-]	ZINC000585095652	545102574	/nfs/dbraw/zinc/10/25/74/545102574.db2.gz	WZNAOHOKWFZRTH-JVXZTZIISA-N	-2	0	257.286	0.666	50	0		CCAARL
O=C([O-])CN(c1ccccc1)[C@@H]1SC(=O)[N-]C1=O	ZINC000002360585	347966404	/nfs/dbraw/zinc/96/64/04/347966404.db2.gz	UKTWOSAHVBWMEA-SNVBAGLBSA-N	-2	0	266.278	0.887	50	0		CCAARL
O=C([O-])C[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O	ZINC000000424885	347947601	/nfs/dbraw/zinc/94/76/01/347947601.db2.gz	PMJDDDWRTVLZAH-QMMMGPOBSA-N	-2	0	275.289	0.829	50	0		CCAARL
C[C@@H](NC(=O)c1ccccc1[N-]S(C)(=O)=O)C(=O)[O-]	ZINC000262425520	190054944	/nfs/dbraw/zinc/05/49/44/190054944.db2.gz	HLJCPAFENJYZCZ-SSDOTTSWSA-N	-2	0	286.309	0.261	50	0		CCAARL
O=S(=O)([O-])CCCSCCCS(=O)(=O)[O-]	ZINC000002165045	388755369	/nfs/dbraw/zinc/75/53/69/388755369.db2.gz	REJSMTWFWDLMQN-UHFFFAOYSA-N	-2	0	278.373	0.275	50	0		CCAARL
O=C([O-])CCOCCOCCOCCOCCC(=O)[O-]	ZINC000035977596	388837587	/nfs/dbraw/zinc/83/75/87/388837587.db2.gz	LGEVPLDBBPWJIC-UHFFFAOYSA-N	-2	0	294.300	0.002	50	0		CCAARL
O=C([O-])c1ccc(N2N=C(C(=O)[O-])CCC2=O)cc1	ZINC000022863591	134742029	/nfs/dbraw/zinc/74/20/29/134742029.db2.gz	INNQQCCOUAHVGD-UHFFFAOYSA-N	-2	0	262.221	0.952	50	0		CCAARL
CC(C)CNC(=O)COc1ccccc1P(=O)([O-])[O-]	ZINC000009576211	170381821	/nfs/dbraw/zinc/38/18/21/170381821.db2.gz	KTUMTVBKYACUKP-UHFFFAOYSA-N	-2	0	287.252	0.641	50	0		CCAARL
Cc1cc(C)nc(N[C@@H](CCC(=O)[O-])C(=O)[O-])n1	ZINC000005541456	301265458	/nfs/dbraw/zinc/26/54/58/301265458.db2.gz	IZLLVPLVKRLMFB-QMMMGPOBSA-N	-2	0	253.258	0.823	50	0	biogenic	CCAARL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000000798930	347951406	/nfs/dbraw/zinc/95/14/06/347951406.db2.gz	HRYATXLYVNRBDF-UHFFFAOYSA-N	-2	0	279.277	0.976	50	0		CCAARL
NC(=O)CCn1c(=O)c(C(=O)[O-])c(O)c2ccccc21	ZINC000170624735	350849229	/nfs/dbraw/zinc/84/92/29/350849229.db2.gz	UHGILHQSEUBJJT-UHFFFAOYSA-N	-2	0	276.248	0.281	50	0		CCAARL
CC(C)C[C@H](CNC(=O)c1cc(=O)[nH][n-]1)CC(=O)[O-]	ZINC000585134750	359251799	/nfs/dbraw/zinc/25/17/99/359251799.db2.gz	IRJLHVSJVVIVEW-QMMMGPOBSA-N	-2	0	269.301	0.116	50	0		CCAARL
CC(=O)Nc1cc(S(=O)(=O)[O-])ccc1C(=O)[O-]	ZINC000003161264	169863169	/nfs/dbraw/zinc/86/31/69/169863169.db2.gz	QNDMAZMTITWLDT-UHFFFAOYSA-N	-2	0	259.239	0.590	50	0		CCAARL
O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)[O-]	ZINC000001624515	347958913	/nfs/dbraw/zinc/95/89/13/347958913.db2.gz	LPJXPACOXRZCCP-VIFPVBQESA-N	-2	0	251.238	0.734	50	0	biogenic,in-vitro	CCAARL
O=C([O-])/C=C\C(=O)Nc1ccc(OCC(=O)[O-])cc1	ZINC000004755326	347999970	/nfs/dbraw/zinc/99/99/70/347999970.db2.gz	UXYCUPVTGKWBKZ-WAYWQWQTSA-N	-2	0	265.221	0.729	50	0		CCAARL
O=C([O-])[C@@H]1O[C@H](C(=O)[O-])[C@@H]2[C@H]1C(F)(F)C2(F)F	ZINC000001235907	304155050	/nfs/dbraw/zinc/15/50/50/304155050.db2.gz	ZBYYITGKQLENSW-GNSDDBTRSA-N	-2	0	258.123	0.440	50	0		CCAARL
CC(C)C[C@H](NC(=O)c1c(C(=O)[O-])cnn1C)C(=O)[O-]	ZINC000012397506	170484606	/nfs/dbraw/zinc/48/46/06/170484606.db2.gz	NHDDHIQSPXMKMA-QMMMGPOBSA-N	-2	0	283.284	0.347	50	0		CCAARL
Cc1cc(C)nc(N[C@H](CCC(=O)[O-])C(=O)[O-])n1	ZINC000005541460	301266108	/nfs/dbraw/zinc/26/61/08/301266108.db2.gz	IZLLVPLVKRLMFB-MRVPVSSYSA-N	-2	0	253.258	0.823	50	0	biogenic	CCAARL
O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](C(=O)[O-])N1	ZINC000001871561	574411640	/nfs/dbraw/zinc/41/16/40/574411640.db2.gz	ZWMZDKZTZLGVRQ-MWLCHTKSSA-N	-2	0	260.249	0.893	50	0	endogenous,in-man	CCAARL
O=C([O-])CCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000003175547	574411944	/nfs/dbraw/zinc/41/19/44/574411944.db2.gz	CWAGPBPLOYGROC-JTQLQIEISA-N	-2	0	265.265	0.663	50	0	endogenous,in-vitro	CCAARL
CN(CC(=O)[O-])S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000002637980	347969697	/nfs/dbraw/zinc/96/96/97/347969697.db2.gz	TZQJEEGAWWVBPK-UHFFFAOYSA-N	-2	0	273.266	0.090	50	0		CCAARL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000000056711	304060853	/nfs/dbraw/zinc/06/08/53/304060853.db2.gz	FEFFSKLJNYRHQN-SECBINFHSA-N	-2	0	277.232	0.601	50	0	in-vitro	CCAARL
O=C([O-])[C@@H]1O[C@H](C(=O)[O-])[C@H]2[C@H]1C(F)(F)C2(F)F	ZINC000004159834	304155057	/nfs/dbraw/zinc/15/50/57/304155057.db2.gz	ZBYYITGKQLENSW-AJSXGEPRSA-N	-2	0	258.123	0.440	50	0		CCAARL
Cc1nnc(Nc2ccc(CC(=O)[O-])cc2)[n-]c1=O	ZINC000036077552	388838713	/nfs/dbraw/zinc/83/87/13/388838713.db2.gz	HHIFRIITTQYJFW-UHFFFAOYSA-N	-2	0	260.253	0.844	50	0		CCAARL
Nc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001696610	169744538	/nfs/dbraw/zinc/74/45/38/169744538.db2.gz	GADGMZDHLQLZRI-VIFPVBQESA-N	-2	0	266.253	0.317	50	0	in-vitro,metabolite	CCAARL
Nc1cc(S(=O)(=O)[O-])ccc1NCCCC(=O)[O-]	ZINC000001831362	347962590	/nfs/dbraw/zinc/96/25/90/347962590.db2.gz	KKUKJCAKKQXXSU-UHFFFAOYSA-N	-2	0	274.298	0.792	50	0		CCAARL
Cc1[n-]n(-c2ccc(C(=O)[O-])cc2)c(=O)c1CCO	ZINC000003883698	347987092	/nfs/dbraw/zinc/98/70/92/347987092.db2.gz	BCBQTDQZKWLDJB-UHFFFAOYSA-N	-2	0	262.265	0.707	50	0		CCAARL
O=C([O-])C[C@H](NC(=S)NC1CCCCC1)C(=O)[O-]	ZINC000005017989	170056186	/nfs/dbraw/zinc/05/61/86/170056186.db2.gz	NDPFETQDYGYWOP-QMMMGPOBSA-N	-2	0	274.342	0.711	50	0		CCAARL
O=C([O-])C[S@@](=O)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000005673034	170126717	/nfs/dbraw/zinc/12/67/17/170126717.db2.gz	PRPVKQCQEVJLAF-LJQANCHMSA-N	-2	0	285.277	0.157	50	0		CCAARL
O=C([O-])c1cn(CCc2ccccn2)cc(C(=O)[O-])c1=O	ZINC000102217213	349676968	/nfs/dbraw/zinc/67/69/68/349676968.db2.gz	PRZOUXJXBNQZNB-UHFFFAOYSA-N	-2	0	288.259	0.882	50	0		CCAARL
CC(C)C[C@H](C[P@@](=O)([O-])CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000004089900	347989401	/nfs/dbraw/zinc/98/94/01/347989401.db2.gz	MVTVFTONAGBZEB-BDAKNGLRSA-N	-2	0	295.272	0.806	50	0	biogenic	CCAARL
Cn1cnc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1	ZINC000051952526	348500743	/nfs/dbraw/zinc/50/07/43/348500743.db2.gz	SDAPLADFPFYVJC-UHFFFAOYSA-N	-2	0	281.293	0.919	50	0		CCAARL
O=C([O-])[C@@H]1O[C@H](C(=O)[O-])[C@H]2[C@@H]1C(F)(F)C2(F)F	ZINC000001235906	304155160	/nfs/dbraw/zinc/15/51/60/304155160.db2.gz	ZBYYITGKQLENSW-DUHBMQHGSA-N	-2	0	258.123	0.440	50	0		CCAARL
C[C@@H](CS(=O)(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-]	ZINC000011848941	388774787	/nfs/dbraw/zinc/77/47/87/388774787.db2.gz	XYONCUVJHOYVNJ-ZETCQYMHSA-N	-2	0	287.293	0.847	50	0		CCAARL
O=C([O-])C[C@H](Nc1ncnc2ccccc21)C(=O)[O-]	ZINC000006045711	170171745	/nfs/dbraw/zinc/17/17/45/170171745.db2.gz	YZZVXFISNQRUSO-VIFPVBQESA-N	-2	0	261.237	0.392	50	0	biogenic	CCAARL
CC[C@@H](C)NC(=O)COc1ccccc1P(=O)([O-])[O-]	ZINC000009052892	170362597	/nfs/dbraw/zinc/36/25/97/170362597.db2.gz	YHYOPFOYWPHYOP-SECBINFHSA-N	-2	0	287.252	0.783	50	0		CCAARL
O=C([O-])CC[C@@H](NC(=O)c1[nH]nc2ccccc21)C(=O)[O-]	ZINC000037395624	173175769	/nfs/dbraw/zinc/17/57/69/173175769.db2.gz	UGXOBLDZJCZHAI-SECBINFHSA-N	-2	0	291.263	0.611	50	0		CCAARL
Cc1ccc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000002156452	301697819	/nfs/dbraw/zinc/69/78/19/301697819.db2.gz	RDUOAPKDKFEXDX-UHFFFAOYSA-N	-2	0	252.269	0.488	50	0		CCAARL
COc1ccc(-n2nnc(C(=O)[O-])c2CC(=O)[O-])cc1	ZINC000000168523	347940605	/nfs/dbraw/zinc/94/06/05/347940605.db2.gz	AOAXTDWLQWKTNT-UHFFFAOYSA-N	-2	0	277.236	0.601	50	0		CCAARL
COc1ccc(N2C(=O)NC(=O)[C@H]2CC(=O)[O-])cc1	ZINC000001019458	347952435	/nfs/dbraw/zinc/95/24/35/347952435.db2.gz	SGSXMKBGPYVEOV-SECBINFHSA-N	-2	0	264.237	0.595	50	0		CCAARL
O=C([O-])[C@H]1CCCN(S(=O)(=O)[N-]CC(F)(F)F)C1	ZINC000037656105	348197540	/nfs/dbraw/zinc/19/75/40/348197540.db2.gz	LZFXZFCBIQMKCA-LURJTMIESA-N	-2	0	290.263	0.180	50	0		CCAARL
O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)C[C@@H]2CCCCO2)C1	ZINC000585134511	359250636	/nfs/dbraw/zinc/25/06/36/359250636.db2.gz	XFBZUHQHHWUBBP-VWYCJHECSA-N	-2	0	299.323	0.722	50	0		CCAARL
CCOC(=O)c1nc([C@H](C)N=c2nc(CC)[n-]s2)n[n-]1	ZINC000585092893	390357028	/nfs/dbraw/zinc/35/70/28/390357028.db2.gz	SQZISDVHCQJPRZ-LURJTMIESA-N	-2	0	296.356	0.990	50	0		CCAARL
O=C([O-])c1nc2n(n1)-c1ccccc1S(=O)(=O)[N-]2	ZINC000062152035	304283863	/nfs/dbraw/zinc/28/38/63/304283863.db2.gz	ZADYVBZJUGUEEO-UHFFFAOYSA-N	-2	0	266.238	0.080	50	0		CCAARL
O=C(c1nnn[n-]1)c1c([O-])c2cccc3c2n(c1=O)CCC3	ZINC000101492525	349662795	/nfs/dbraw/zinc/66/27/95/349662795.db2.gz	JUMIDXMQJUKHDK-UHFFFAOYSA-N	-2	0	297.274	0.397	50	0		CCAARL
COc1cc(/C=C2/NC(=O)[N-]C2=O)ccc1OCC(=O)[O-]	ZINC000000859067	347952502	/nfs/dbraw/zinc/95/25/02/347952502.db2.gz	KOWCWWKYFNAVAK-XBXARRHUSA-N	-2	0	292.247	0.339	50	0		CCAARL
Cc1cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(C)o1	ZINC000002978719	347976260	/nfs/dbraw/zinc/97/62/60/347976260.db2.gz	NPIPWLVEOOCSDV-VIFPVBQESA-N	-2	0	269.253	0.944	50	0		CCAARL
COc1cc2[nH]c(=O)c(C(=O)[O-])c([O-])c2cc1OC	ZINC000145026222	350464939	/nfs/dbraw/zinc/46/49/39/350464939.db2.gz	AFNSAJUZUQEDSO-UHFFFAOYSA-N	-2	0	265.221	0.949	50	0		CCAARL
O=C([O-])CCN1CCN(C(=O)c2ccc(O)cc2F)CC1	ZINC000232378921	389162072	/nfs/dbraw/zinc/16/20/72/389162072.db2.gz	UAARKNAYDHMOQS-UHFFFAOYSA-N	-2	0	296.298	0.764	50	0		CCAARL
O=C([O-])CC[C@@H](NC(=O)c1ccccc1F)C(=O)[O-]	ZINC000037387999	173171728	/nfs/dbraw/zinc/17/17/28/173171728.db2.gz	YRVUXYINQRKVCK-SECBINFHSA-N	-2	0	269.228	0.874	50	0		CCAARL
CC(C)C[C@H](C[P@@](=O)([O-])CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000012887775	348023236	/nfs/dbraw/zinc/02/32/36/348023236.db2.gz	MVTVFTONAGBZEB-RKDXNWHRSA-N	-2	0	295.272	0.806	50	0	biogenic	CCAARL
CC(=O)c1cc(OCC(=O)[O-])ccc1OCC(=O)[O-]	ZINC000071772094	348911123	/nfs/dbraw/zinc/91/11/23/348911123.db2.gz	CNDAZHSQTGCYIY-UHFFFAOYSA-N	-2	0	268.221	0.816	50	0		CCAARL
CC(C)(C)NC(=O)COc1ccccc1P(=O)([O-])[O-]	ZINC000009576598	170381764	/nfs/dbraw/zinc/38/17/64/170381764.db2.gz	QEHIDVATTFDAHG-UHFFFAOYSA-N	-2	0	287.252	0.783	50	0		CCAARL
O=C([O-])[C@H]1C[C@]1(C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000075286396	349030958	/nfs/dbraw/zinc/03/09/58/349030958.db2.gz	HFDITUNDDSWCNI-OQPBUACISA-N	-2	0	275.216	0.211	50	0		CCAARL
O=C([O-])C[S@](=O)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000005673025	170126924	/nfs/dbraw/zinc/12/69/24/170126924.db2.gz	PRPVKQCQEVJLAF-IBGZPJMESA-N	-2	0	285.277	0.157	50	0		CCAARL
C[C@H]([N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-]	ZINC000037406103	173181932	/nfs/dbraw/zinc/18/19/32/173181932.db2.gz	DFZCBCHFKIKESI-YFKPBYRVSA-N	-2	0	265.237	0.716	50	0		CCAARL
O=C([O-])c1[n-]n(-c2ccccc2F)c(=O)c1CCO	ZINC000038478121	174141825	/nfs/dbraw/zinc/14/18/25/174141825.db2.gz	KYRVPHKLRDCFQC-UHFFFAOYSA-N	-2	0	266.228	0.538	50	0		CCAARL
O=C([O-])CN(/C=C\C(=O)C(F)(F)F)CC(=O)[O-]	ZINC000100448116	631548733	/nfs/dbraw/zinc/54/87/33/631548733.db2.gz	ZMGALEHAOSHFFD-UPHRSURJSA-N	-2	0	255.148	0.103	50	0		CCAARL
O=C([O-])CC[C@H](NC(=O)c1ccccc1O)C(=O)[O-]	ZINC000002173017	388755615	/nfs/dbraw/zinc/75/56/15/388755615.db2.gz	SLCAFYIDOSJSMB-QMMMGPOBSA-N	-2	0	267.237	0.440	50	0		CCAARL
O=C([O-])CCC(=O)Nc1ccc(OCC(=O)[O-])cc1	ZINC000004755358	170011703	/nfs/dbraw/zinc/01/17/03/170011703.db2.gz	JDSQNKIIEJSQNR-UHFFFAOYSA-N	-2	0	267.237	0.953	50	0		CCAARL
COCCN(CC(=O)[O-])c1ccc(C(=O)[O-])cn1	ZINC000824406283	821630228	/nfs/dbraw/zinc/63/02/28/821630228.db2.gz	POEMCPORUAHESS-UHFFFAOYSA-N	-2	0	254.242	0.317	50	0		CCAARL
O=C([O-])COc1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc1	ZINC000002788645	347972978	/nfs/dbraw/zinc/97/29/78/347972978.db2.gz	ZXOHIHGUNPSEOF-MWLCHTKSSA-N	-2	0	283.305	0.938	50	0		CCAARL
O=C([O-])C[C@@H](Sc1n[n-]c(=S)s1)C(=O)[O-]	ZINC000004267504	347992703	/nfs/dbraw/zinc/99/27/03/347992703.db2.gz	YUMSRJNRCPVTBZ-UWTATZPHSA-N	-3	0	266.325	0.847	50	0		CCAARL
O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)[O-]	ZINC000004640625	347999320	/nfs/dbraw/zinc/99/93/20/347999320.db2.gz	IKEUZCGOPYSHNN-UHFFFAOYSA-N	-3	0	253.210	0.360	50	0		CCAARL
O=C([O-])Cn1nnc(C(=O)[O-])c1COc1ccccc1	ZINC000062273851	348666962	/nfs/dbraw/zinc/66/69/62/348666962.db2.gz	MVOPZHZXDUJKPQ-UHFFFAOYSA-N	-2	0	277.236	0.640	50	0		CCAARL
CC[C@@H](NS(=O)(=O)c1ccccc1C(=O)[O-])C(=O)[O-]	ZINC000071772857	348910887	/nfs/dbraw/zinc/91/08/87/348910887.db2.gz	ZSZRAZFBMCPXTN-MRVPVSSYSA-N	-2	0	287.293	0.526	50	0		CCAARL
O=C([O-])/C=C/C(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000000207766	169574661	/nfs/dbraw/zinc/57/46/61/169574661.db2.gz	RYQRLALRSDOCPC-ONEGZZNKSA-N	-2	0	251.194	0.670	50	0		CCAARL
O=C([O-])c1ccc2c(c1)S(=O)(=O)[N-]c1ncnn1-2	ZINC000068589869	304253343	/nfs/dbraw/zinc/25/33/43/304253343.db2.gz	BTMMSJMMMWRUDS-UHFFFAOYSA-N	-2	0	266.238	0.080	50	0		CCAARL
NNc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1Cl	ZINC000002385095	303433422	/nfs/dbraw/zinc/43/34/22/303433422.db2.gz	KTAJPIFDTMQBGK-UHFFFAOYSA-N	-2	0	266.662	0.571	50	0		CCAARL
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H](C)C(=O)[O-])c1	ZINC000863953280	645147256	/nfs/dbraw/zinc/14/72/56/645147256.db2.gz	REVZSGIYYMHOIK-MRVPVSSYSA-N	-2	0	271.294	0.521	50	0		CCAARL
O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C1	ZINC000095471958	184996035	/nfs/dbraw/zinc/99/60/35/184996035.db2.gz	CQWOEGDDMKHHBT-ZETCQYMHSA-N	-2	0	285.277	0.371	50	0		CCAARL
O=C([O-])C(NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000001707620	347960871	/nfs/dbraw/zinc/96/08/71/347960871.db2.gz	ZWVXUZYECNAQFP-UHFFFAOYSA-N	-2	0	253.210	0.451	50	0		CCAARL
O=C([O-])Cc1nonc1N=Nc1nonc1CC(=O)[O-]	ZINC000004342426	347993118	/nfs/dbraw/zinc/99/31/18/347993118.db2.gz	WFWMYVDDDVGGQN-UHFFFAOYSA-N	-2	0	282.172	0.122	50	0		CCAARL
O=C([O-])c1cc(C(=O)[O-])c2cccc(S(=O)(=O)[O-])c2n1	ZINC000004798848	304223807	/nfs/dbraw/zinc/22/38/07/304223807.db2.gz	DDNMJOPNGRPATA-UHFFFAOYSA-N	-3	0	297.244	0.878	50	0		CCAARL
Cn1cnc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1	ZINC000051952524	175527961	/nfs/dbraw/zinc/52/79/61/175527961.db2.gz	DDFXZFGHXHGRQE-UHFFFAOYSA-N	-2	0	281.293	0.919	50	0		CCAARL
CC(=O)N[C@H](c1cccs1)C(C(=O)[O-])C(=O)[O-]	ZINC000952984385	841618709	/nfs/dbraw/zinc/61/87/09/841618709.db2.gz	IARPZXJPMKTLBI-MRVPVSSYSA-N	-2	0	257.267	0.711	50	0		CCAARL
CC(C)(C)OC(=O)N1C[C@@H](c2nnn[n-]2)C[C@H]1C(=O)[O-]	ZINC000095139559	349592252	/nfs/dbraw/zinc/59/22/52/349592252.db2.gz	YRZOCWFHBFRXFW-BQBZGAKWSA-N	-2	0	283.288	0.377	50	0		CCAARL
O=C([O-])C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000000056757	347937198	/nfs/dbraw/zinc/93/71/98/347937198.db2.gz	VAFNMNRKDDAKRM-LLVKDONJSA-N	-2	0	290.275	0.755	50	0	endogenous,in-man	CCAARL
Cc1[n-]n(-c2cccc(C(=O)[O-])c2)c(=O)c1CCO	ZINC000003884297	347987279	/nfs/dbraw/zinc/98/72/79/347987279.db2.gz	ICIZSMZTAKEYEF-UHFFFAOYSA-N	-2	0	262.265	0.707	50	0		CCAARL
O=C([O-])[C@@H]1C[C@@]1(C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000075286399	349030715	/nfs/dbraw/zinc/03/07/15/349030715.db2.gz	HFDITUNDDSWCNI-ISVAXAHUSA-N	-2	0	275.216	0.211	50	0		CCAARL
C[C@@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O	ZINC000000150006	295802361	/nfs/dbraw/zinc/80/23/61/295802361.db2.gz	BLCZRJJUSHWSFB-YFKPBYRVSA-N	-2	0	263.205	0.454	50	0		CCAARL
CC(C)(C)OC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000036431351	388844010	/nfs/dbraw/zinc/84/40/10/388844010.db2.gz	DYMWLRVGPQDELA-BQBZGAKWSA-N	-2	0	259.258	0.781	50	0		CCAARL
CCCCSc1nnc2c(=O)[n-]c(=O)nc-2[n-]1	ZINC000006812352	170245642	/nfs/dbraw/zinc/24/56/42/170245642.db2.gz	CYNFPAXZDYIIRS-UHFFFAOYSA-N	-2	0	253.287	0.294	50	0		CCAARL
Cc1cc(S(=O)(=O)[O-])c(N)cc1S(=O)(=O)[O-]	ZINC000002504543	301402145	/nfs/dbraw/zinc/40/21/45/301402145.db2.gz	YYRVBCBZQPTVEO-UHFFFAOYSA-N	-2	0	267.284	0.071	50	0		CCAARL
C[C@@H](CNC(=O)C1(C(=O)[O-])C(C)(C)C1(C)C)C(=O)[O-]	ZINC000585134786	359251723	/nfs/dbraw/zinc/25/17/23/359251723.db2.gz	JWBBXMMFZUQIEE-ZETCQYMHSA-N	-2	0	271.313	0.960	50	0		CCAARL
O=C([O-])/C=C/C(=O)Nc1ccc(C(=O)[O-])c(O)c1	ZINC000000073234	169526702	/nfs/dbraw/zinc/52/67/02/169526702.db2.gz	ZTKZRWROSKMXNU-ONEGZZNKSA-N	-2	0	251.194	0.670	50	0		CCAARL
O=C([O-])CCN(CCC(=O)[O-])c1ccc2oc(=O)[nH]c2c1	ZINC000002184468	388756578	/nfs/dbraw/zinc/75/65/78/388756578.db2.gz	ZERPXUQEZQXUJQ-UHFFFAOYSA-N	-2	0	294.263	0.877	50	0		CCAARL
CN(C)c1nc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)nn1C	ZINC000534642247	328329191	/nfs/dbraw/zinc/32/91/91/328329191.db2.gz	JNUDGSUXCCCCRC-UHFFFAOYSA-N	-2	0	290.279	0.945	50	0		CCAARL
O=C([O-])CCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000003175549	574411963	/nfs/dbraw/zinc/41/19/63/574411963.db2.gz	CWAGPBPLOYGROC-SNVBAGLBSA-N	-2	0	265.265	0.663	50	0	endogenous,in-vitro	CCAARL
Cc1ccc(NC(=O)C(=O)[O-])c2c(=O)cc(C(=O)[O-])[nH]c12	ZINC000071772789	348911069	/nfs/dbraw/zinc/91/10/69/348911069.db2.gz	GJUMWACCYBBYNE-UHFFFAOYSA-N	-2	0	290.231	0.558	50	0		CCAARL
O=C([O-])COc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000075260471	349029718	/nfs/dbraw/zinc/02/97/18/349029718.db2.gz	NYTXLXJBIJILNX-UHFFFAOYSA-N	-3	0	283.236	0.126	50	0		CCAARL
O=C([O-])CCCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O	ZINC000000351883	347945239	/nfs/dbraw/zinc/94/52/39/347945239.db2.gz	BZPBNBIIOBUSRW-UHFFFAOYSA-N	-2	0	277.232	0.846	50	0		CCAARL
O=C([O-])/C=C/C(=O)Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000034190910	348149017	/nfs/dbraw/zinc/14/90/17/348149017.db2.gz	KZXUCEDDWWVYLD-AATRIKPKSA-N	-2	0	271.250	0.513	50	0		CCAARL
CC(C)[C@]([NH3+])(CC[P@@](=O)([O-])CCC(=O)[O-])C(=O)[O-]	ZINC000004029826	388757795	/nfs/dbraw/zinc/75/77/95/388757795.db2.gz	RHIRZGFEBGVSJD-SNVBAGLBSA-N	-2	0	281.245	0.560	50	0	biogenic	CCAARL
CSc1nn2c([n-]1)nc(C)c(CCC(=O)[O-])c2=O	ZINC000020153774	171037932	/nfs/dbraw/zinc/03/79/32/171037932.db2.gz	SRXXIVHGCAQCEX-UHFFFAOYSA-N	-2	0	268.298	0.465	50	0		CCAARL
O=C([O-])C[N-]S(=O)(=O)c1c(F)cccc1F	ZINC000003289727	347980469	/nfs/dbraw/zinc/98/04/69/347980469.db2.gz	MSHZFLDBUGYYJF-UHFFFAOYSA-N	-2	0	251.210	0.328	50	0		CCAARL
O=C([O-])CSc1ccnc(SCC(=O)[O-])n1	ZINC000012139034	170470646	/nfs/dbraw/zinc/47/06/46/170470646.db2.gz	JHDXLYNYSOSKQD-UHFFFAOYSA-N	-2	0	260.296	0.830	50	0		CCAARL
O=C([O-])[C@@H]1N[C@H](C(=O)[O-])Cc2c3ccccc3[nH]c21	ZINC000001871563	574411648	/nfs/dbraw/zinc/41/16/48/574411648.db2.gz	ZWMZDKZTZLGVRQ-GXSJLCMTSA-N	-2	0	260.249	0.893	50	0	endogenous,in-man	CCAARL
O=C(COc1ccccc1P(=O)([O-])[O-])N1CCCC1	ZINC000009304525	170371147	/nfs/dbraw/zinc/37/11/47/170371147.db2.gz	SFLNTZPUHGDQBT-UHFFFAOYSA-N	-2	0	285.236	0.491	50	0		CCAARL
C[C@@](O)(C[N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-]	ZINC000090276716	544520789	/nfs/dbraw/zinc/52/07/89/544520789.db2.gz	FZTSRXZTPPKKHH-SNVBAGLBSA-N	-2	0	295.263	0.079	50	0		CCAARL
C[C@@H](Oc1ccc(/C=C2\NC(=O)[N-]C2=O)cc1)C(=O)[O-]	ZINC000014011426	533918655	/nfs/dbraw/zinc/91/86/55/533918655.db2.gz	OWTWMCDGDJMLEM-LWYMYGMPSA-N	-2	0	276.248	0.719	50	0		CCAARL
O=C([O-])CCC(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000004075665	230368398	/nfs/dbraw/zinc/36/83/98/230368398.db2.gz	MKNAPJWOCLKONF-UHFFFAOYSA-N	-2	0	253.210	0.894	50	0		CCAARL
O=C([O-])CCCNC(=O)c1ccccc1C(=O)[O-]	ZINC000002024475	347963511	/nfs/dbraw/zinc/96/35/11/347963511.db2.gz	LENIZMSGCFPTBO-UHFFFAOYSA-N	-2	0	251.238	0.979	50	0		CCAARL
O=C([O-])C[C@H](NC(=O)Nc1ccccc1)C(=O)[O-]	ZINC000016887742	348051151	/nfs/dbraw/zinc/05/11/51/348051151.db2.gz	PVOMSCXABOONPM-QMMMGPOBSA-N	-2	0	252.226	0.736	50	0		CCAARL
Cc1nnc(-n2nc(C(=O)[O-])c3c2CCCC3)[n-]c1=O	ZINC000011729684	388774218	/nfs/dbraw/zinc/77/42/18/388774218.db2.gz	OZFBMHCODABXQW-UHFFFAOYSA-N	-2	0	275.268	0.236	50	0		CCAARL
Cc1nn(CCC(=O)[O-])c2[nH]c(=O)cc(C(=O)[O-])c12	ZINC000047476108	388879911	/nfs/dbraw/zinc/87/99/11/388879911.db2.gz	AEBHXMQUAQMUEA-UHFFFAOYSA-N	-2	0	265.225	0.206	50	0		CCAARL
Cc1cc(CN(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccn1	ZINC000426409546	389665566	/nfs/dbraw/zinc/66/55/66/389665566.db2.gz	VGAGXLVFEUXBLY-JTQLQIEISA-N	-2	0	295.295	0.459	50	0		CCAARL
Cn1[n-]c(C(=O)N2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1=O	ZINC000863981714	645152662	/nfs/dbraw/zinc/15/26/62/645152662.db2.gz	LBITXPGFLGCYIS-LSJOCFKGSA-N	-2	0	293.323	0.984	50	0		CCAARL
O=C([O-])CN(CC(=O)[O-])c1ccc2cccc(O)c2n1	ZINC000001233325	347953273	/nfs/dbraw/zinc/95/32/73/347953273.db2.gz	YPMBBQGUFPTHLZ-UHFFFAOYSA-N	-2	0	276.248	0.916	50	0		CCAARL
[NH3+][C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]	ZINC000001530464	347956595	/nfs/dbraw/zinc/95/65/95/347956595.db2.gz	DCWXELXMIBXGTH-QMMMGPOBSA-N	-2	0	261.170	0.113	50	0	endogenous,in-man	CCAARL
O=C([O-])C[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O	ZINC000000424886	347947441	/nfs/dbraw/zinc/94/74/41/347947441.db2.gz	PMJDDDWRTVLZAH-MRVPVSSYSA-N	-2	0	275.289	0.829	50	0		CCAARL
CCOC(=O)Cc1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[n-]1	ZINC000004206161	347991152	/nfs/dbraw/zinc/99/11/52/347991152.db2.gz	KUNPFEIAGGXAPW-UHFFFAOYSA-N	-2	0	290.275	0.969	50	0		CCAARL
CC[C@H](C)N(CC(=O)[O-])C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000240934451	352304988	/nfs/dbraw/zinc/30/49/88/352304988.db2.gz	JCDMYLSFNUHKFY-XHNCKOQMSA-N	-2	0	273.285	0.330	50	0		CCAARL
CCCC1C(=O)N=C(SCCC(=O)[O-])N=C1[O-]	ZINC000020101466	388794162	/nfs/dbraw/zinc/79/41/62/388794162.db2.gz	RVEPOSJGHSIXBW-UHFFFAOYSA-N	-2	0	258.299	0.995	50	0		CCAARL
O=C([O-])c1[n-]n(Cc2ccccc2)c(=O)c1CCO	ZINC000049538551	388922056	/nfs/dbraw/zinc/92/20/56/388922056.db2.gz	GXVIJYAPFGASAH-SNVBAGLBSA-N	-2	0	262.265	0.468	50	0		CCAARL
O=C([O-])CCNc1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000000048205	347937464	/nfs/dbraw/zinc/93/74/64/347937464.db2.gz	RUVSKZCXQIRTEC-UHFFFAOYSA-N	-3	0	253.210	0.970	50	0	biogenic	CCAARL
O=C([O-])CC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	ZINC000001746655	347962567	/nfs/dbraw/zinc/96/25/67/347962567.db2.gz	LPJXPACOXRZCCP-SECBINFHSA-N	-2	0	251.238	0.734	50	0	in-vitro	CCAARL
CC[C@@H](C)N(CC(=O)[O-])C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000240934450	286770953	/nfs/dbraw/zinc/77/09/53/286770953.db2.gz	JCDMYLSFNUHKFY-HRDYMLBCSA-N	-2	0	273.285	0.330	50	0		CCAARL
O=C([O-])CCC(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000002385975	169789564	/nfs/dbraw/zinc/78/95/64/169789564.db2.gz	NVDKGZPVBHGXEZ-UHFFFAOYSA-N	-2	0	257.267	0.356	50	0		CCAARL
O=C([O-])CCNS(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000003306723	169877351	/nfs/dbraw/zinc/87/73/51/169877351.db2.gz	PNBHHXVOVZWGAA-UHFFFAOYSA-N	-2	0	273.266	0.138	50	0		CCAARL
O=C([O-])C[C@@H](NC(=S)NC1CCCCC1)C(=O)[O-]	ZINC000005017990	170056210	/nfs/dbraw/zinc/05/62/10/170056210.db2.gz	NDPFETQDYGYWOP-MRVPVSSYSA-N	-2	0	274.342	0.711	50	0		CCAARL
Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCO)c2=O)cc1	ZINC000039947442	174176326	/nfs/dbraw/zinc/17/63/26/174176326.db2.gz	KZNSDIWJCWRIEW-UHFFFAOYSA-N	-2	0	262.265	0.707	50	0		CCAARL
Cn1c([O-])c(C2(C(=O)[O-])CCCCC2)c(=O)n(C)c1=O	ZINC000002868001	289791067	/nfs/dbraw/zinc/79/10/67/289791067.db2.gz	XKPJMLFPUJQKPA-UHFFFAOYSA-N	-2	0	282.296	0.688	50	0		CCAARL
O=C([O-])/C=C/c1ccc(S(=O)(=O)NCC(=O)[O-])cc1	ZINC000000241049	649923300	/nfs/dbraw/zinc/92/33/00/649923300.db2.gz	LPNDEDYALRYUJN-ZZXKWVIFSA-N	-2	0	285.277	0.147	50	0		CCAARL
C[C@H](NC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-]	ZINC000004064352	230368208	/nfs/dbraw/zinc/36/82/08/230368208.db2.gz	OIHWPSQEWUKPIN-LURJTMIESA-N	-2	0	252.226	0.979	50	0	biogenic	CCAARL
C[C@@H](Sc1nnnn1-c1ccc(C(=O)[O-])cc1)C(=O)[O-]	ZINC000019854477	348072908	/nfs/dbraw/zinc/07/29/08/348072908.db2.gz	OHKXCAFMCSYUAY-ZCFIWIBFSA-N	-2	0	294.292	0.926	50	0		CCAARL
COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)[O-])c2=O	ZINC000016942348	348050814	/nfs/dbraw/zinc/05/08/14/348050814.db2.gz	UTAJHEBPNMUQPV-UHFFFAOYSA-N	-2	0	294.288	0.556	50	0		CCAARL
CC[C@]1(C(=O)[O-])CCCN(C(=O)c2[nH]cnc2C(=O)[O-])C1	ZINC000091493386	180171386	/nfs/dbraw/zinc/17/13/86/180171386.db2.gz	QFXWJAAZHCTFBW-ZDUSSCGKSA-N	-2	0	295.295	0.825	50	0		CCAARL
O=C([O-])CCCNC(=O)Cc1ccccc1C(=O)[O-]	ZINC000072324537	304049670	/nfs/dbraw/zinc/04/96/70/304049670.db2.gz	BMEBXDMTMSTGSR-UHFFFAOYSA-N	-2	0	265.265	0.908	50	0	biogenic	CCAARL
Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])o1	ZINC000002943196	169845350	/nfs/dbraw/zinc/84/53/50/169845350.db2.gz	YRQNYZVVLXFYFX-ZETCQYMHSA-N	-2	0	255.226	0.636	50	0		CCAARL
O=S(=O)([O-])c1nc2cc(S(=O)(=O)[O-])ccc2s1	ZINC000001714720	347961737	/nfs/dbraw/zinc/96/17/37/347961737.db2.gz	LPQVEXUZOUXFTH-UHFFFAOYSA-N	-2	0	295.319	0.790	50	0	in-vitro	CCAARL
[NH3+][C@](C(=O)[O-])(c1ccc(P(=O)([O-])[O-])cc1)C1CC1	ZINC000002581414	347969711	/nfs/dbraw/zinc/96/97/11/347969711.db2.gz	IGODGTDUQSMDQU-NSHDSACASA-N	-2	0	271.209	0.138	50	0	in-vitro	CCAARL
O=C([O-])CSc1nnnn1-c1ccc(C(=O)[O-])cc1	ZINC000019854471	348072859	/nfs/dbraw/zinc/07/28/59/348072859.db2.gz	JXVAWDDTCFAKRW-UHFFFAOYSA-N	-2	0	280.265	0.537	50	0		CCAARL
C[C@@H](CNC(=O)[C@]1(C(=O)[O-])CC=CCC1)C(=O)[O-]	ZINC000655558845	412619561	/nfs/dbraw/zinc/61/95/61/412619561.db2.gz	LWQMXXYRQAVQKR-UFBFGSQYSA-N	-2	0	255.270	0.634	50	0		CCAARL
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCC(=O)[O-]	ZINC000299804084	200881952	/nfs/dbraw/zinc/88/19/52/200881952.db2.gz	XUYFRLHZMWEFCV-UHFFFAOYSA-N	-2	0	272.282	0.068	50	0		CCAARL
O=C([O-])CSc1ccc(SCC(=O)[O-])nn1	ZINC000002197289	388757025	/nfs/dbraw/zinc/75/70/25/388757025.db2.gz	BYSCGAHPOOQOJS-UHFFFAOYSA-N	-2	0	260.296	0.830	50	0		CCAARL
CCOC(=O)[C@H](CC(=O)[O-])[C@H](CC(=O)[O-])C(=O)OCC	ZINC000059143938	348637394	/nfs/dbraw/zinc/63/73/94/348637394.db2.gz	LUQRYMIICZMAKY-OCAPTIKFSA-N	-2	0	290.268	0.294	50	0		CCAARL
CC(C)(C)OC(=O)N[C@@H](CSCC(=O)[O-])C(=O)[O-]	ZINC000002583241	169813990	/nfs/dbraw/zinc/81/39/90/169813990.db2.gz	YWUCUVXLBDHBEJ-LURJTMIESA-N	-2	0	279.314	0.782	50	0		CCAARL
O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	ZINC000004428360	304223424	/nfs/dbraw/zinc/22/34/24/304223424.db2.gz	QNSOHXTZPUMONC-UHFFFAOYSA-N	-5	0	298.159	0.178	50	0		CCAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1S(=O)(=O)[O-]	ZINC000071404347	281701737	/nfs/dbraw/zinc/70/17/37/281701737.db2.gz	ARQAQKSMMROSJC-VIFPVBQESA-N	-2	0	254.267	0.666	50	0		CCAARL
O=S(=O)([O-])c1ccc(-n2nn[n-]c2=S)cc1	ZINC000006225656	326817765	/nfs/dbraw/zinc/81/77/65/326817765.db2.gz	ZJSVZVAZMJXQNA-UHFFFAOYSA-N	-2	0	258.284	0.198	50	0		CCAARL
Cn1[n-]c(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cc1=O	ZINC000863981712	645152308	/nfs/dbraw/zinc/15/23/08/645152308.db2.gz	LBITXPGFLGCYIS-GDPRMGEGSA-N	-2	0	293.323	0.984	50	0		CCAARL
O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000002004353	347963413	/nfs/dbraw/zinc/96/34/13/347963413.db2.gz	XYXYXSKSTZAEJW-SECBINFHSA-N	-2	0	267.237	0.841	50	0	in-vitro	CCAARL
O=C([O-])CN(c1ccccc1)[C@H]1SC(=O)[N-]C1=O	ZINC000002360587	347965724	/nfs/dbraw/zinc/96/57/24/347965724.db2.gz	UKTWOSAHVBWMEA-JTQLQIEISA-N	-2	0	266.278	0.887	50	0		CCAARL
O=C([O-])COc1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)cc1	ZINC000002788647	347973059	/nfs/dbraw/zinc/97/30/59/347973059.db2.gz	ZXOHIHGUNPSEOF-GXSJLCMTSA-N	-2	0	283.305	0.938	50	0		CCAARL
O=C([O-])Cc1cc(CC(=O)[O-])cc(CC(=O)[O-])c1	ZINC000001600348	304088576	/nfs/dbraw/zinc/08/85/76/304088576.db2.gz	AJEIBHNKBLRDNT-UHFFFAOYSA-N	-3	0	252.222	0.568	50	0		CCAARL
O=C([O-])c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])cc1	ZINC000000245747	304249328	/nfs/dbraw/zinc/24/93/28/304249328.db2.gz	RLEDQUATDGICIA-JTQLQIEISA-N	-2	0	299.304	0.623	50	0		CCAARL
Cc1[nH]c(=O)c(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c(C)c1C	ZINC000426545411	389672847	/nfs/dbraw/zinc/67/28/47/389672847.db2.gz	PARZBQHJYXXQOE-MRVPVSSYSA-N	-2	0	296.279	0.370	50	0		CCAARL
O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](C(=O)[O-])N1	ZINC000003847516	574411994	/nfs/dbraw/zinc/41/19/94/574411994.db2.gz	ZWMZDKZTZLGVRQ-ONGXEEELSA-N	-2	0	260.249	0.893	50	0	endogenous,in-man	CCAARL
CC(=O)N[C@@H](c1cccs1)C(C(=O)[O-])C(=O)[O-]	ZINC000952984397	841618846	/nfs/dbraw/zinc/61/88/46/841618846.db2.gz	IARPZXJPMKTLBI-QMMMGPOBSA-N	-2	0	257.267	0.711	50	0		CCAARL
C[C@@H](NS(=O)(=O)c1cccc(C(=O)[O-])c1)C(=O)[O-]	ZINC000003406766	347983116	/nfs/dbraw/zinc/98/31/16/347983116.db2.gz	UOQGSIRQVJGXDB-ZCFIWIBFSA-N	-2	0	273.266	0.136	50	0		CCAARL
C[C@H](CNC(=O)[C@]1(C(=O)[O-])CC=CCC1)C(=O)[O-]	ZINC000655558830	412619387	/nfs/dbraw/zinc/61/93/87/412619387.db2.gz	LWQMXXYRQAVQKR-PELKAZGASA-N	-2	0	255.270	0.634	50	0		CCAARL
C[C@@H](CNC(=O)C1(C(=O)[O-])CCCCC1)C(=O)[O-]	ZINC000585135148	359251774	/nfs/dbraw/zinc/25/17/74/359251774.db2.gz	ZVHNHNHKKBASLW-QMMMGPOBSA-N	-2	0	257.286	0.858	50	0		CCAARL
O=C([O-])CCNS(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000011691584	388773907	/nfs/dbraw/zinc/77/39/07/388773907.db2.gz	LZVAZFVCLMSSJB-UHFFFAOYSA-N	-2	0	273.266	0.138	50	0		CCAARL
Cc1n[n-]c(Nc2ccc(O)c(C(=O)[O-])c2)nc1=O	ZINC000073647935	388978767	/nfs/dbraw/zinc/97/87/67/388978767.db2.gz	PTNGTUYGFCQALT-UHFFFAOYSA-N	-2	0	262.225	0.621	50	0		CCAARL
Cc1[nH]c(=O)c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c(C)c1C	ZINC000426545412	389672860	/nfs/dbraw/zinc/67/28/60/389672860.db2.gz	PARZBQHJYXXQOE-QMMMGPOBSA-N	-2	0	296.279	0.370	50	0		CCAARL
CC(C)[C@@]([NH3+])(CC[P@@](=O)([O-])CCC(=O)[O-])C(=O)[O-]	ZINC000004029825	280118679	/nfs/dbraw/zinc/11/86/79/280118679.db2.gz	RHIRZGFEBGVSJD-JTQLQIEISA-N	-2	0	281.245	0.560	50	0	biogenic	CCAARL
O=C([O-])COc1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1	ZINC000002788644	347973100	/nfs/dbraw/zinc/97/31/00/347973100.db2.gz	ZXOHIHGUNPSEOF-KOLCDFICSA-N	-2	0	283.305	0.938	50	0		CCAARL
Cc1cccc(C)c1NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	ZINC000000001618	388752473	/nfs/dbraw/zinc/75/24/73/388752473.db2.gz	DJQJFMSHHYAZJD-UHFFFAOYSA-N	-2	0	294.307	0.713	50	0	in-man	CCAARL
CCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]	ZINC000013552119	560219925	/nfs/dbraw/zinc/21/99/25/560219925.db2.gz	FIMVTNBZKNVWDN-MRVPVSSYSA-N	-2	0	270.218	0.580	50	0	in-vitro	CCAARL
Cn1[n-]c(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])cc1=O	ZINC000863981713	645152552	/nfs/dbraw/zinc/15/25/52/645152552.db2.gz	LBITXPGFLGCYIS-IEBDPFPHSA-N	-2	0	293.323	0.984	50	0		CCAARL
CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000096029357	185067425	/nfs/dbraw/zinc/06/74/25/185067425.db2.gz	CEWHNBGJGPXFED-RNFRBKRXSA-N	-2	0	259.258	0.639	50	0		CCAARL
O=C([O-])c1[n-]n(Cc2ccccc2)c(=O)c1CCO	ZINC000100484797	349657929	/nfs/dbraw/zinc/65/79/29/349657929.db2.gz	GXVIJYAPFGASAH-JTQLQIEISA-N	-2	0	262.265	0.468	50	0		CCAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](C)C(=O)[O-])cc1	ZINC000001726528	347961446	/nfs/dbraw/zinc/96/14/46/347961446.db2.gz	NJLHPTMXCDYNMR-QMMMGPOBSA-N	-2	0	286.309	0.456	50	0		CCAARL
Cc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(C)o1	ZINC000002978720	347975958	/nfs/dbraw/zinc/97/59/58/347975958.db2.gz	NPIPWLVEOOCSDV-SECBINFHSA-N	-2	0	269.253	0.944	50	0		CCAARL
COc1ccc(-n2nc(C(=O)[O-])c(=O)cc2[O-])cc1	ZINC000019946676	348074984	/nfs/dbraw/zinc/07/49/84/348074984.db2.gz	RGGXCWNKAQOUMX-UHFFFAOYSA-N	-2	0	262.221	0.645	50	0		CCAARL
O=C([O-])c1ccc(CN2C[C@H](C(=O)[O-])CC2=O)cc1	ZINC000001985788	169765536	/nfs/dbraw/zinc/76/55/36/169765536.db2.gz	YRWBEYHBSUXSJU-SNVBAGLBSA-N	-2	0	263.249	0.818	50	0		CCAARL
O=C([O-])CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000004811653	170021043	/nfs/dbraw/zinc/02/10/43/170021043.db2.gz	SNSQVJSPADLUIK-UHFFFAOYSA-N	-2	0	261.274	0.493	50	0		CCAARL
CC[C@H](C)NC(=O)COc1ccccc1P(=O)([O-])[O-]	ZINC000009052898	170362369	/nfs/dbraw/zinc/36/23/69/170362369.db2.gz	YHYOPFOYWPHYOP-VIFPVBQESA-N	-2	0	287.252	0.783	50	0		CCAARL
Cn1cc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cn1	ZINC000035239298	172077410	/nfs/dbraw/zinc/07/74/10/172077410.db2.gz	AIBPPZUTSBIQSU-UHFFFAOYSA-N	-2	0	287.322	0.981	50	0		CCAARL
c1ccc(-c2nc(=NCc3nnn[n-]3)s[n-]2)cc1	ZINC000584908688	545102427	/nfs/dbraw/zinc/10/24/27/545102427.db2.gz	ASMABDYBBGHXTH-UHFFFAOYSA-N	-2	0	259.298	0.752	50	0		CCAARL
CC(C)n1cnc(S(=O)(=O)N[C@H](C)C(=O)[O-])c1	ZINC000261688848	137015606	/nfs/dbraw/zinc/01/56/06/137015606.db2.gz	MSTKYOCCPQGPRN-SSDOTTSWSA-N	-2	0	261.303	0.215	50	0		CCAARL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000005934696	304073226	/nfs/dbraw/zinc/07/32/26/304073226.db2.gz	JHEGVHCZUULIPW-QMMMGPOBSA-N	-2	0	263.205	0.211	50	0		CCAARL
C[C@H](CNC(=O)C1(C(=O)[O-])CCCCC1)C(=O)[O-]	ZINC000585135147	359251535	/nfs/dbraw/zinc/25/15/35/359251535.db2.gz	ZVHNHNHKKBASLW-MRVPVSSYSA-N	-2	0	257.286	0.858	50	0		CCAARL
CC(C)C[C@H](NC(=O)c1cc(=O)n(C)[n-]1)C(=O)[O-]	ZINC000585135014	359251612	/nfs/dbraw/zinc/25/16/12/359251612.db2.gz	UDYHLAFEJSWRHR-QMMMGPOBSA-N	-2	0	255.274	0.355	50	0		CCAARL
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000001700285	169744682	/nfs/dbraw/zinc/74/46/82/169744682.db2.gz	XYXYXSKSTZAEJW-VIFPVBQESA-N	-2	0	267.237	0.841	50	0	in-vitro	CCAARL
Cc1ccc(S(=O)(=O)[N-]c2nc(C(=O)[O-])n[nH]2)cc1	ZINC000003194613	301698198	/nfs/dbraw/zinc/69/81/98/301698198.db2.gz	UDURIHCPUYQYMT-UHFFFAOYSA-N	-2	0	282.281	0.612	50	0		CCAARL
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@H](C)C(=O)[O-])c1	ZINC000863953281	645147013	/nfs/dbraw/zinc/14/70/13/645147013.db2.gz	REVZSGIYYMHOIK-QMMMGPOBSA-N	-2	0	271.294	0.521	50	0		CCAARL
O=C([O-])CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000014824069	348036667	/nfs/dbraw/zinc/03/66/67/348036667.db2.gz	OVEAWSPZRGBTSS-NSHDSACASA-N	-2	0	290.275	0.755	50	0	endogenous,in-man	CCAARL
C[C@@H](NC(=O)[N-]S(=O)(=O)c1ccccc1F)C(=O)[O-]	ZINC000299803995	354055506	/nfs/dbraw/zinc/05/55/06/354055506.db2.gz	PJUZIYWPCGEGIR-ZCFIWIBFSA-N	-2	0	290.272	0.287	50	0		CCAARL
O=C([O-])CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000002169924	388755742	/nfs/dbraw/zinc/75/57/42/388755742.db2.gz	PJLOGZZDKDUMFU-VIFPVBQESA-N	-2	0	287.293	0.283	50	0		CCAARL
O=C([O-])/C=C/C(=O)Nc1cc(CC(=O)[O-])ccc1O	ZINC000005762721	170138426	/nfs/dbraw/zinc/13/84/26/170138426.db2.gz	BYFYRFAXGRRVPQ-ONEGZZNKSA-N	-2	0	265.221	0.599	50	0		CCAARL
COc1ncc(C)cc1CC[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000526061583	328820040	/nfs/dbraw/zinc/82/00/40/328820040.db2.gz	FGYMJXFSHBLHLW-CYBMUJFWSA-N	-2	0	283.280	0.622	50	0		CCAARL
C[C@H](CN(C)C(=O)[C@]1(C(=O)[O-])CC1(C)C)C(=O)[O-]	ZINC000585095653	545102526	/nfs/dbraw/zinc/10/25/26/545102526.db2.gz	WZNAOHOKWFZRTH-KRTXAFLBSA-N	-2	0	257.286	0.666	50	0		CCAARL
O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](C(=O)[O-])N1	ZINC000003204425	574411957	/nfs/dbraw/zinc/41/19/57/574411957.db2.gz	ZWMZDKZTZLGVRQ-KOLCDFICSA-N	-2	0	260.249	0.893	50	0	endogenous,in-man	CCAARL
O=C([O-])CCN(CC(=O)[O-])C(=O)c1ccccc1	ZINC000002464675	624837942	/nfs/dbraw/zinc/83/79/42/624837942.db2.gz	WVGNFJUJQYDNGO-UHFFFAOYSA-N	-2	0	251.238	0.688	50	0		CCAARL
O=C(c1nnn[n-]1)c1c([O-])c2cccc3c2n(c1=O)CC3	ZINC000101492424	349662871	/nfs/dbraw/zinc/66/28/71/349662871.db2.gz	WFPDWJZYGZUNQV-UHFFFAOYSA-N	-2	0	283.247	0.007	50	0		CCAARL
O=C([O-])CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000001529648	347955892	/nfs/dbraw/zinc/95/58/92/347955892.db2.gz	OVEAWSPZRGBTSS-LLVKDONJSA-N	-2	0	290.275	0.755	50	0	endogenous,in-man	CCAARL
COc1ccccc1-n1nc(C(=O)[O-])c(=O)cc1[O-]	ZINC000019946669	348075121	/nfs/dbraw/zinc/07/51/21/348075121.db2.gz	ZGCYGHHFLFFPEE-UHFFFAOYSA-N	-2	0	262.221	0.645	50	0		CCAARL
O=C([O-])C[C@@H](NC(=O)Nc1ccccc1)C(=O)[O-]	ZINC000016887741	348050904	/nfs/dbraw/zinc/05/09/04/348050904.db2.gz	PVOMSCXABOONPM-MRVPVSSYSA-N	-2	0	252.226	0.736	50	0		CCAARL
COc1cccc(F)c1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000088079751	328448805	/nfs/dbraw/zinc/44/88/05/328448805.db2.gz	IIUMOWPDAGJROL-QMMMGPOBSA-N	-2	0	299.254	0.882	50	0		CCAARL
O=C([O-])[C@H]1O[C@H](C(=O)[O-])[C@@H]2[C@H]1C(F)(F)C2(F)F	ZINC000036384121	304209415	/nfs/dbraw/zinc/20/94/15/304209415.db2.gz	ZBYYITGKQLENSW-YCAKELIYSA-N	-2	0	258.123	0.440	50	0		CCAARL
Cc1nn(C)c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1Cl	ZINC000426495553	389670291	/nfs/dbraw/zinc/67/02/91/389670291.db2.gz	BMDVJDCSVZFOBJ-YFKPBYRVSA-N	-2	0	289.675	0.040	50	0		CCAARL
O=C([O-])CNS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000003205676	169868124	/nfs/dbraw/zinc/86/81/24/169868124.db2.gz	JBQHVYOYUIGYJQ-UHFFFAOYSA-N	-2	0	293.684	0.401	50	0		CCAARL
Cc1nc2nc(CC(=O)[O-])[n-]n2c(=O)c1Br	ZINC000006796090	170245041	/nfs/dbraw/zinc/24/50/41/170245041.db2.gz	ILTPHTYCLWEVCL-UHFFFAOYSA-N	-2	0	287.073	0.116	50	0		CCAARL
C[C@@H]([N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-]	ZINC000037406104	173181743	/nfs/dbraw/zinc/18/17/43/173181743.db2.gz	DFZCBCHFKIKESI-RXMQYKEDSA-N	-2	0	265.237	0.716	50	0		CCAARL
C[C@H](NC(=O)Nc1cccc(C(=O)[O-])c1)C(=O)[O-]	ZINC000004062086	533696853	/nfs/dbraw/zinc/69/68/53/533696853.db2.gz	XFNWPPOXNGUANY-LURJTMIESA-N	-2	0	252.226	0.979	50	0	biogenic	CCAARL
O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])C1CCCCC1	ZINC000003173047	347978904	/nfs/dbraw/zinc/97/89/04/347978904.db2.gz	IVMJBMLFSROLHY-UHFFFAOYSA-N	-3	0	287.189	0.892	50	0		CCAARL
CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	ZINC000090225773	349429709	/nfs/dbraw/zinc/42/97/09/349429709.db2.gz	CEWHNBGJGPXFED-BQBZGAKWSA-N	-2	0	259.258	0.639	50	0		CCAARL
CC(C)C[C@H](CNC(=O)c1cc(=O)n(C)[n-]1)CC(=O)[O-]	ZINC000585135122	359251963	/nfs/dbraw/zinc/25/19/63/359251963.db2.gz	YJWOKXDONOLVIW-VIFPVBQESA-N	-2	0	283.328	0.993	50	0		CCAARL
O=C([N-]CC[N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000001602828	169723801	/nfs/dbraw/zinc/72/38/01/169723801.db2.gz	BSMXDULOVFUYER-UHFFFAOYSA-N	-2	0	252.114	0.343	50	0		CCAARL
O=C([O-])C[C@H](NC(=O)Nc1ccccn1)C(=O)[O-]	ZINC000169847422	820951559	/nfs/dbraw/zinc/95/15/59/820951559.db2.gz	NNICFQVMXXDVHW-LURJTMIESA-N	-2	0	253.214	0.131	50	0		CCAARL
O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C1	ZINC000095471957	349613845	/nfs/dbraw/zinc/61/38/45/349613845.db2.gz	CQWOEGDDMKHHBT-SSDOTTSWSA-N	-2	0	285.277	0.371	50	0		CCAARL
O=C([O-])COCC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000000151535	347941116	/nfs/dbraw/zinc/94/11/16/347941116.db2.gz	UAVXXMLESWZVMP-UHFFFAOYSA-N	-2	0	253.210	0.425	50	0		CCAARL
O=C([O-])c1cc(=O)n(-c2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000031319677	304220487	/nfs/dbraw/zinc/22/04/87/304220487.db2.gz	UCJKAZZVJXOLRP-UHFFFAOYSA-N	-2	0	284.249	0.111	50	0		CCAARL
CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000095634886	389042748	/nfs/dbraw/zinc/04/27/48/389042748.db2.gz	CEWHNBGJGPXFED-KNVOCYPGSA-N	-2	0	259.258	0.639	50	0		CCAARL
Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])o1	ZINC000002943198	169845042	/nfs/dbraw/zinc/84/50/42/169845042.db2.gz	YRQNYZVVLXFYFX-SSDOTTSWSA-N	-2	0	255.226	0.636	50	0		CCAARL
O=C([O-])CC[N-]S(=O)(=O)c1c(F)cccc1F	ZINC000037405934	173181801	/nfs/dbraw/zinc/18/18/01/173181801.db2.gz	KFZXTSILIWEYLV-UHFFFAOYSA-N	-2	0	265.237	0.718	50	0		CCAARL
CC(C)(C)OC(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000117603269	278409779	/nfs/dbraw/zinc/40/97/79/278409779.db2.gz	DYMWLRVGPQDELA-NKWVEPMBSA-N	-2	0	259.258	0.781	50	0		CCAARL