smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2nc3c(nc2cc1C)=C(O)C=3[O-]	ZINC000101475053	178303783	/nfs/dbraw/zinc/30/37/83/178303783.db2.gz	PURXKBCCQCOVPH-UHFFFAOYSA-N	-1	0	214.224	0.593	1	0		BCAFRM
CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486536	571774897	/nfs/dbraw/zinc/77/48/97/571774897.db2.gz	XDUJGXNBOBGRHF-RITPCOANSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
Cc1cccc(C[C@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-])c1	ZINC000040847935	179105000	/nfs/dbraw/zinc/10/50/00/179105000.db2.gz	SPXVWKTUSSMSCD-UWVGGRQHSA-N	-1	0	237.255	0.650	1	0		BCAFRM
NC(=O)c1ccc(Cl)nc1C(=O)[O-]	ZINC000205431002	347442299	/nfs/dbraw/zinc/44/22/99/347442299.db2.gz	ARLGIHOYOIJQMK-UHFFFAOYSA-N	-1	0	200.581	0.532	2	0		BCAFRM
Cc1nn(-c2ccc(N)cc2F)c(=O)[n-]1	ZINC000103195263	180328909	/nfs/dbraw/zinc/32/89/09/180328909.db2.gz	INKCUSUEAGONSE-UHFFFAOYSA-N	-1	0	208.196	0.590	1	0		BCAFRM
[NH3+][C@@](Cc1ccccc1)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	ZINC000027106691	181602611	/nfs/dbraw/zinc/60/26/11/181602611.db2.gz	XQZXVWQHFHFIIL-OUJBWJOFSA-N	-1	0	249.266	0.732	1	0		BCAFRM
O=C([O-])c1nnn2c1c(=O)[nH]c1ccccc12	ZINC000039187021	182597082	/nfs/dbraw/zinc/59/70/82/182597082.db2.gz	QFZTYJJQDUKQCT-UHFFFAOYSA-N	-1	0	230.183	0.269	1	0		BCAFRM
CCCC[C@]1(C(=O)[O-])C[C@H]1[C@H]([NH3+])C(=O)[O-]	ZINC000095598690	169015120	/nfs/dbraw/zinc/01/51/20/169015120.db2.gz	CJQORTJFEFUXDX-BYULHYEWSA-N	-1	0	215.249	0.679	1	0		BCAFRM
CCc1nc2c(=O)[nH]c(=O)n(C)c2nc1CC	ZINC000028010096	172009515	/nfs/dbraw/zinc/00/95/15/172009515.db2.gz	QRBZQCZFHKTERZ-UHFFFAOYSA-N	-1	0	234.259	0.554	1	0		BCAFRM
CC[C@@H](C)[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386997	574417712	/nfs/dbraw/zinc/41/77/12/574417712.db2.gz	IYCTVLIARMANPW-XRGYYRRGSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
CC(C)C[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069487288	571776517	/nfs/dbraw/zinc/77/65/17/571776517.db2.gz	DHPJVZGXLJLTIL-ZCFIWIBFSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
[NH3+][C@@H](CC1=CCCCc2o[n-]c(=O)c21)C(=O)[O-]	ZINC000013494065	581101104	/nfs/dbraw/zinc/10/11/04/581101104.db2.gz	HJEPOXZLPHUVFE-ZETCQYMHSA-N	-1	0	238.243	0.490	1	0	in-vivo	BCAFRM
COc1ccc(C(=O)C[C@@H](O)C(=O)[O-])cc1	ZINC000026733022	187255261	/nfs/dbraw/zinc/25/52/61/187255261.db2.gz	KGGBJTHSCVDSIK-SNVBAGLBSA-N	-1	0	224.212	0.714	1	0		BCAFRM
NC(=O)[C@]1(N)Nc2ccc(C(=O)[O-])cc2S1	ZINC000205425835	347443171	/nfs/dbraw/zinc/44/31/71/347443171.db2.gz	IQTVDUJPFMJQOA-VIFPVBQESA-N	-1	0	239.256	0.000	2	0		BCAFRM
C/C=C(\NC(=O)CCCC(=O)N(C)C)C(=O)[O-]	ZINC000026025869	187592688	/nfs/dbraw/zinc/59/26/88/187592688.db2.gz	DZOPSPGQOVHRCI-YWEYNIOJSA-N	-1	0	242.275	0.350	1	0		BCAFRM
C/C=C(\NC(=O)CCCNC(C)=O)C(=O)[O-]	ZINC000026027399	187937473	/nfs/dbraw/zinc/93/74/73/187937473.db2.gz	DKGRDKLODRMTGQ-BAQGIRSFSA-N	-1	0	228.248	0.007	1	0		BCAFRM
O=c1[nH][n-]c2cc(=O)c3ccccc3n21	ZINC000103258406	188323932	/nfs/dbraw/zinc/32/39/32/188323932.db2.gz	NHKUKSTVJZJQQE-UHFFFAOYSA-N	-1	0	201.185	0.881	1	0		BCAFRM
[NH3+][C@@H](C(=O)[O-])[C@@H]1[C@@H](c2ccccc2)[C@@H]1C(=O)[O-]	ZINC000002529305	181534617	/nfs/dbraw/zinc/53/46/17/181534617.db2.gz	IFLWVSHRWAIVQF-DOLQZWNJSA-N	-1	0	235.239	0.513	1	0		BCAFRM
[NH3+][C@@H](C[C@H]1C[C@]1(C(=O)[O-])c1ccccc1)C(=O)[O-]	ZINC000040393490	181553518	/nfs/dbraw/zinc/55/35/18/181553518.db2.gz	IIZMXFIPOJXMDN-KWBADKCTSA-N	-1	0	249.266	0.831	1	0		BCAFRM
CCCCNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2	ZINC000001626795	168860329	/nfs/dbraw/zinc/86/03/29/168860329.db2.gz	IYWLRXVCEZKPBZ-JXUBOQSCSA-N	-1	0	241.287	0.781	1	0		BCAFRM
O=C([O-])/C=C/c1cc(CO)ccc1CO	ZINC000029057116	182411861	/nfs/dbraw/zinc/41/18/61/182411861.db2.gz	VZNOANOBLUQMFL-ONEGZZNKSA-N	-1	0	208.213	0.769	1	0		BCAFRM
O=c1ccn([O-])c(=O)n1Cc1ccccc1	ZINC000045286800	183004000	/nfs/dbraw/zinc/00/40/00/183004000.db2.gz	WSQAYXUOXHJDKE-UHFFFAOYSA-N	-1	0	218.212	0.296	1	0		BCAFRM
CCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O	ZINC000000966604	169211874	/nfs/dbraw/zinc/21/18/74/169211874.db2.gz	VAVSUFCIZJQGPX-HAYRHPOISA-N	-1	0	237.255	0.263	1	0		BCAFRM
CCCOC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2	ZINC000003954074	169300137	/nfs/dbraw/zinc/30/01/37/169300137.db2.gz	NTZUGGMOGMTBFK-RYPBNFRJSA-N	-1	0	228.244	0.818	1	0		BCAFRM
CCOC(=O)N1C(=O)[C@@H](CC)[C@@H]1OCC(=O)[O-]	ZINC000027633014	170238392	/nfs/dbraw/zinc/23/83/92/170238392.db2.gz	OMUXCKSOEVJWBW-MUWHJKNJSA-N	-1	0	245.231	0.439	1	0		BCAFRM
CCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000029409483	170282652	/nfs/dbraw/zinc/28/26/52/170282652.db2.gz	LVRCGKQYGUKJKS-LXGUWJNJSA-N	-1	0	214.217	0.428	1	0		BCAFRM
CC[C@H](C(=O)[O-])C1=c2ccccc2=NC1	ZINC000306121936	171234825	/nfs/dbraw/zinc/23/48/25/171234825.db2.gz	NKYFPILXUPNSSA-QMMMGPOBSA-N	-1	0	203.241	0.581	2	0		BCAFRM
COc1ccc2c(c1)[n-]cc(-c1nn[nH]n1)c2=O	ZINC000095318032	175202629	/nfs/dbraw/zinc/20/26/29/175202629.db2.gz	IKCAICINBIOLSG-UHFFFAOYSA-N	-1	0	243.226	0.717	1	0		BCAFRM
COc1ccc2ncn(/C=C/C(=O)[O-])c(=O)c2c1	ZINC000027427339	175230281	/nfs/dbraw/zinc/23/02/81/175230281.db2.gz	UJWBZDOSXFXNGK-SNAWJCMRSA-N	-1	0	246.222	0.960	1	0		BCAFRM
C[C@@H]1O[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000028530188	176484117	/nfs/dbraw/zinc/48/41/17/176484117.db2.gz	OYDIWJLZEXIHJY-GDPRMGEGSA-N	-1	0	249.266	0.586	1	0		BCAFRM
O=C([O-])C1=C2C=c3ccccc3=C2C=CC1	ZINC000306121560	490338970	/nfs/dbraw/zinc/33/89/70/490338970.db2.gz	IDLMTHSVUIDJPZ-UHFFFAOYSA-N	-1	0	210.232	0.973	2	0		BCAFRM
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C(=O)[O-]	ZINC000069486867	574415867	/nfs/dbraw/zinc/41/58/67/574415867.db2.gz	QVARBQAIQPIFEP-LURJTMIESA-N	-1	0	244.247	0.086	1	0	endogenous,in-vitro	BCAFRM
CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386992	574417721	/nfs/dbraw/zinc/41/77/21/574417721.db2.gz	IYCTVLIARMANPW-SVGQVSJJSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
Cc1cc2[nH]c(=O)c(=O)n(CC(=O)[O-])c2cc1C	ZINC000000015211	187244067	/nfs/dbraw/zinc/24/40/67/187244067.db2.gz	KZFIZNJSPIBCFN-UHFFFAOYSA-N	-1	0	248.238	0.391	1	0		BCAFRM
C[C@H]1OC(=O)c2ccc(O)c(C(=O)[O-])c2[C@H]1O	ZINC000084154448	290755337	/nfs/dbraw/zinc/75/53/37/290755337.db2.gz	GRDZRGXHJIYWOU-MOFOKWOHSA-N	-1	0	238.195	0.683	1	0	biogenic,in-vitro	BCAFRM
Cc1onc2c1c(C)nn(CC(=O)[O-])c2=O	ZINC000013797610	180385898	/nfs/dbraw/zinc/38/58/98/180385898.db2.gz	GHWJPYRLTHXIGU-UHFFFAOYSA-N	-1	0	223.188	0.086	1	0		BCAFRM
CC(C)[C@H](CCN(O)C=O)[P@@](=O)([O-])O	ZINC000013644225	188280139	/nfs/dbraw/zinc/28/01/39/188280139.db2.gz	DFKLUTJHAPCQBM-ZETCQYMHSA-N	-1	0	225.181	0.426	1	0		BCAFRM
CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CO)[C@@H]2O1	ZINC000026276521	166541124	/nfs/dbraw/zinc/54/11/24/166541124.db2.gz	OLRTWZSGWWLUPJ-CDUCUWFYSA-N	-1	0	241.243	0.136	1	0		BCAFRM
Nc1cccc(C[C@H](C(=O)[O-])c2c[nH]cn2)n1	ZINC000026253656	181744773	/nfs/dbraw/zinc/74/47/73/181744773.db2.gz	PAWOJNNZSAZPFM-QMMMGPOBSA-N	-1	0	232.243	0.798	1	0		BCAFRM
O=C(C[P@@](=O)([O-])O)Nc1cccc(O)c1	ZINC000096907981	182005641	/nfs/dbraw/zinc/00/56/41/182005641.db2.gz	BPNRVTARXWUWPN-UHFFFAOYSA-N	-1	0	231.144	0.508	1	0		BCAFRM
O=c1[nH]cc(S(=O)(=O)[O-])c2ccccc12	ZINC000002493903	182977569	/nfs/dbraw/zinc/97/75/69/182977569.db2.gz	XLMPARHIXCNHIP-UHFFFAOYSA-N	-1	0	225.225	0.775	1	0		BCAFRM
CCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000064512311	169249596	/nfs/dbraw/zinc/24/95/96/169249596.db2.gz	KZNITJZWUZAUID-BZNPZCIMSA-N	-1	0	227.260	0.391	1	0		BCAFRM
CCCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000001690173	169300450	/nfs/dbraw/zinc/30/04/50/169300450.db2.gz	NTZUGGMOGMTBFK-JQCXWYLXSA-N	-1	0	228.244	0.818	1	0		BCAFRM
CCC[C@@H](CCN(O)C=O)[P@@](=O)([O-])O	ZINC000013644214	169381950	/nfs/dbraw/zinc/38/19/50/169381950.db2.gz	PTRYLLOUYRUORZ-ZETCQYMHSA-N	-1	0	225.181	0.571	1	0		BCAFRM
CN(C)C(=O)c1c([O-])c2ccccc2n(C)c1=O	ZINC000100766543	172387496	/nfs/dbraw/zinc/38/74/96/172387496.db2.gz	ZXYXSSAQRIDPLX-UHFFFAOYSA-N	-1	0	246.266	0.946	1	0		BCAFRM
COCc1[n-][nH]c(=O)c1Oc1ccccc1	ZINC000101851765	174117935	/nfs/dbraw/zinc/11/79/35/174117935.db2.gz	OZWFTNVTJCKBSO-SNVBAGLBSA-N	-1	0	220.228	0.566	1	0		BCAFRM
COc1ccc2[nH]c(C(=O)NCC(=O)[O-])nc2c1	ZINC000066113611	175227300	/nfs/dbraw/zinc/22/73/00/175227300.db2.gz	BDMNOZPSEFOSLQ-UHFFFAOYSA-N	-1	0	249.226	0.386	1	0		BCAFRM
C[C@H]1C[C@@H](C[P@@](=O)([O-])O)C[C@@H](C(=O)[O-])[NH2+]1	ZINC000029313806	177325710	/nfs/dbraw/zinc/32/57/10/177325710.db2.gz	BYXPJIAFWROAPG-XVMARJQXSA-N	-1	0	237.192	0.005	1	0		BCAFRM
CC(C)[C@H](CC[C@@H](C)O)OS(=O)(=O)[O-]	ZINC000014591948	560222740	/nfs/dbraw/zinc/22/27/40/560222740.db2.gz	RPESHUOYYLJEQJ-SFYZADRCSA-N	-1	0	226.294	0.991	1	0	biogenic,in-vitro	BCAFRM
O=c1nc2cc(-c3ccc(F)cc3)[n-]n2c(=O)[nH]1	ZINC000096928216	187289781	/nfs/dbraw/zinc/28/97/81/187289781.db2.gz	BASKMWVDXZBJBY-UHFFFAOYSA-N	-1	0	246.201	0.929	1	0		BCAFRM
Cc1cccc2c1[nH]c(=O)c([O-])cc2=O	ZINC000027524227	179212435	/nfs/dbraw/zinc/21/24/35/179212435.db2.gz	XMVYNDXOWAPMJS-UHFFFAOYSA-N	-1	0	203.197	0.902	1	0		BCAFRM
NC(=O)[C@]1(N)SC2=C(CCCC2)[C@H]1C(=O)[O-]	ZINC000205426113	347443084	/nfs/dbraw/zinc/44/30/84/347443084.db2.gz	UMBXINYMLITQIM-OIBJUYFYSA-N	-1	0	242.300	0.402	2	0		BCAFRM
[NH3+][C@@H](CC1=CCCCc2c(=O)[n-]oc21)C(=O)[O-]	ZINC000027654936	181541254	/nfs/dbraw/zinc/54/12/54/181541254.db2.gz	GXLUJVZFSFRNAN-QMMMGPOBSA-N	-1	0	238.243	0.490	1	0		BCAFRM
CCCOC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000029411543	169299479	/nfs/dbraw/zinc/29/94/79/169299479.db2.gz	NTZUGGMOGMTBFK-KDXUFGMBSA-N	-1	0	228.244	0.818	1	0		BCAFRM
CC(C)CC[C@]([NH3+])(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	ZINC000013777275	166915066	/nfs/dbraw/zinc/91/50/66/166915066.db2.gz	VHGGHOFIGCZQTI-DKCNOQQISA-N	-1	0	229.276	0.925	1	0		BCAFRM
CCOC(=O)C=C([O-])c1nccn1CCOC	ZINC000084670070	170197432	/nfs/dbraw/zinc/19/74/32/170197432.db2.gz	UHHBRGBCNUZAFO-UHFFFAOYSA-N	-1	0	240.259	0.665	1	0		BCAFRM
COC1=CC(=O)O[C@H](/C=C/C(=O)[O-])[C@H]1C	ZINC000040861785	174013334	/nfs/dbraw/zinc/01/33/34/174013334.db2.gz	GJUNORWHWDKCEM-KYNVUQBWSA-N	-1	0	212.201	0.719	1	0		BCAFRM
COc1ccc(-c2nnn(CC(=O)[O-])n2)cc1	ZINC000000875066	175042453	/nfs/dbraw/zinc/04/24/53/175042453.db2.gz	PEFSKJRSHHKJPF-UHFFFAOYSA-N	-1	0	234.215	0.433	1	0		BCAFRM
COc1ccc(CCc2cc(=O)c(O)n[n-]2)cc1	ZINC000095591555	175093525	/nfs/dbraw/zinc/09/35/25/175093525.db2.gz	YDXOZGMGXDPRQB-UHFFFAOYSA-N	-1	0	246.266	0.857	1	0		BCAFRM
CC[C@H](C)C(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486538	574415759	/nfs/dbraw/zinc/41/57/59/574415759.db2.gz	XDUJGXNBOBGRHF-WDSKDSINSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
O=C([O-])CCc1cccc2c1CC[NH2+][C@H]2C(=O)[O-]	ZINC000028768216	187255557	/nfs/dbraw/zinc/25/55/57/187255557.db2.gz	RGITUQBYOAMNFM-GFCCVEGCSA-N	-1	0	249.266	0.975	1	0		BCAFRM
Cn1c2ccccc2n2c1ncc(C(=O)[O-])c2=O	ZINC000027656592	180627261	/nfs/dbraw/zinc/62/72/61/180627261.db2.gz	LOMHOKDFSQVYKN-UHFFFAOYSA-N	-1	0	243.222	0.884	1	0		BCAFRM
Nc1nc([O-])c(Cc2c[nH]c3ccccc23)o1	ZINC000013366699	181337640	/nfs/dbraw/zinc/33/76/40/181337640.db2.gz	FGTZCVGIFPOOSE-SNVBAGLBSA-N	-1	0	229.239	0.951	1	0		BCAFRM
O=C([O-])C=C1CNc2cccc(Cl)c21	ZINC000095079282	368336544	/nfs/dbraw/zinc/33/65/44/368336544.db2.gz	GUVIKGPQGVRVAV-UHFFFAOYSA-N	-1	0	209.632	0.599	2	0		BCAFRM
[NH3+][C@@H](Cc1c(=O)[n-]oc1-c1ccco1)C(=O)[O-]	ZINC000013780071	181553537	/nfs/dbraw/zinc/55/35/37/181553537.db2.gz	SHYSPQUXUHGBAK-LURJTMIESA-N	-1	0	238.199	0.182	1	0		BCAFRM
CCOC(=O)c1c([O-])c(=O)[nH]c2ccc(N)cc21	ZINC000084668375	170289065	/nfs/dbraw/zinc/28/90/65/170289065.db2.gz	RMQJQGPAQZNJJO-UHFFFAOYSA-N	-1	0	248.238	0.993	1	0		BCAFRM
CC[C@H](C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000007996977	171381751	/nfs/dbraw/zinc/38/17/51/171381751.db2.gz	YRASDMUWFUDPGT-GHCJXIJMSA-N	-1	0	229.276	0.796	1	0		BCAFRM
CCc1nnc(CC)n1NCCCC(=O)[O-]	ZINC000001650842	172046298	/nfs/dbraw/zinc/04/62/98/172046298.db2.gz	PFRUWDLGGTZQSH-UHFFFAOYSA-N	-1	0	226.280	0.811	1	0		BCAFRM
CNC(=O)Nc1ccccc1[C@@H]1OC(=O)[N-]C1=O	ZINC000027861834	173293202	/nfs/dbraw/zinc/29/32/02/173293202.db2.gz	HDAZMONPDJYAMT-QMMMGPOBSA-N	-1	0	249.226	0.745	1	0		BCAFRM
COc1cc2c(cc1O)C(=O)C[C@@H](C(=O)[O-])O2	ZINC000028470453	175022038	/nfs/dbraw/zinc/02/20/38/175022038.db2.gz	ZXVFVKVHSMECEA-JTQLQIEISA-N	-1	0	238.195	0.819	1	0		BCAFRM
COc1cccc(NC(=O)C[P@@](=O)([O-])O)c1	ZINC000096907985	175276061	/nfs/dbraw/zinc/27/60/61/175276061.db2.gz	HTUBPXGPFCOQTD-UHFFFAOYSA-N	-1	0	245.171	0.811	1	0		BCAFRM
CC[S@@](=O)[C@H](C(=O)[O-])N1CCC(C)CC1	ZINC000205425385	348515235	/nfs/dbraw/zinc/51/52/35/348515235.db2.gz	XUBGMSJXTNTXMW-RFAUZJTJSA-N	-1	0	233.333	0.898	2	0		BCAFRM
NC(=O)[C@]1(N)SC2=C(CCCC2)[C@@H]1C(=O)[O-]	ZINC000205426100	348515448	/nfs/dbraw/zinc/51/54/48/348515448.db2.gz	UMBXINYMLITQIM-GMSGAONNSA-N	-1	0	242.300	0.402	2	0		BCAFRM
Cn1nnc2c1ccc1c(O)c(C(=O)[O-])cnc21	ZINC000028710021	180862439	/nfs/dbraw/zinc/86/24/39/180862439.db2.gz	UVJOSJDORLPPLQ-UHFFFAOYSA-N	-1	0	244.210	0.920	1	0		BCAFRM
CC(=O)c1ccc(O)c(C[C@H](O)CO)c1	ZINC000045168129	188297204	/nfs/dbraw/zinc/29/72/04/188297204.db2.gz	KJTSDPZGNRUWSP-JTQLQIEISA-N	-1	0	210.229	0.491	1	0		BCAFRM
C/C=C(/C(=O)[O-])N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	ZINC000103167392	188323712	/nfs/dbraw/zinc/32/37/12/188323712.db2.gz	SEXZEPKPKXZKJS-CCERLFKGSA-N	-1	0	235.239	0.926	1	0		BCAFRM
[NH3+][C@@H](C(=O)[O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]1c1ccccc1	ZINC000013756321	181534188	/nfs/dbraw/zinc/53/41/88/181534188.db2.gz	IFLWVSHRWAIVQF-UTINFBMNSA-N	-1	0	235.239	0.513	1	0		BCAFRM
O=C([O-])[C@H](O)CC(=O)c1ccc(F)c(F)c1	ZINC000013910713	182012433	/nfs/dbraw/zinc/01/24/33/182012433.db2.gz	UAZYGYLREYEEJU-SECBINFHSA-N	-1	0	230.166	0.983	1	0		BCAFRM
O=C(NCc1cccc(F)c1)S(=O)(=O)[O-]	ZINC000028759640	182254851	/nfs/dbraw/zinc/25/48/51/182254851.db2.gz	ZEVJWYAMQGLUSK-UHFFFAOYSA-N	-1	0	233.220	0.923	1	0		BCAFRM
O=c1ncnc2n(Cc3ccccc3)[n-]nc1-2	ZINC000100493890	183011918	/nfs/dbraw/zinc/01/19/18/183011918.db2.gz	DLAHUEOESTWKQX-UHFFFAOYSA-N	-1	0	227.227	0.515	3	0		BCAFRM
CCc1nc2ccccc2c(=O)n1-c1nnn[n-]1	ZINC000026479721	172014051	/nfs/dbraw/zinc/01/40/51/172014051.db2.gz	XZSLKRJPLSGCBB-UHFFFAOYSA-N	-1	0	242.242	0.461	1	0		BCAFRM
CC[C@H](C)C(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486534	574415747	/nfs/dbraw/zinc/41/57/47/574415747.db2.gz	XDUJGXNBOBGRHF-NTSWFWBYSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
CC(=O)Nc1ccc2[nH]c(=O)c([O-])cc(=O)c2c1	ZINC000027523798	187255567	/nfs/dbraw/zinc/25/55/67/187255567.db2.gz	WBSCHTBDJNBRJY-UHFFFAOYSA-N	-1	0	246.222	0.552	1	0		BCAFRM
O=c1[nH]c(=S)nc2c(Cl)c[n-]n21	ZINC000096928239	187289976	/nfs/dbraw/zinc/28/99/76/187289976.db2.gz	UXRWJLFOANVOQU-UHFFFAOYSA-N	-1	0	202.626	0.772	1	0		BCAFRM
Cc1cccc2ncn(-c3nnn[n-]3)c(=O)c12	ZINC000026474853	179231160	/nfs/dbraw/zinc/23/11/60/179231160.db2.gz	NBGSWDJZVHLRDA-UHFFFAOYSA-N	-1	0	228.215	0.207	1	0		BCAFRM
O=C([O-])c1csc2c1NCCNC2=O	ZINC000063539568	182594712	/nfs/dbraw/zinc/59/47/12/182594712.db2.gz	XUWWMFMANNCOKB-UHFFFAOYSA-N	-1	0	212.230	0.602	1	0		BCAFRM
[O-]c1ccc2c(c1)n1nccc1n[n+]2[O-]	ZINC000038916926	183318422	/nfs/dbraw/zinc/31/84/22/183318422.db2.gz	XPMDZFKXRUHEEU-UHFFFAOYSA-N	-1	0	202.173	0.222	1	0		BCAFRM
CCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000064512306	169244546	/nfs/dbraw/zinc/24/45/46/169244546.db2.gz	KZNITJZWUZAUID-XAVMHZPKSA-N	-1	0	227.260	0.391	1	0		BCAFRM
CC1=C(C)C[C@@H]([C@H]([NH3+])C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000013649094	168086713	/nfs/dbraw/zinc/08/67/13/168086713.db2.gz	XONVITQKJGIHRU-HLTSFMKQSA-N	-1	0	227.260	0.846	1	0		BCAFRM
CCOC(=O)N1C(=O)[C@H](CC)[C@H]1OCC(=O)[O-]	ZINC000027633209	170239141	/nfs/dbraw/zinc/23/91/41/170239141.db2.gz	OMUXCKSOEVJWBW-IMTBSYHQSA-N	-1	0	245.231	0.439	1	0		BCAFRM
CCOC(=O)c1nc2onc(C)c2c(=O)[n-]1	ZINC000021365041	170307107	/nfs/dbraw/zinc/30/71/07/170307107.db2.gz	CJRKNMHZSIVXCN-UHFFFAOYSA-N	-1	0	223.188	0.809	1	0		BCAFRM
COc1cc2c(cc1O)C(=O)C[C@H](C(=O)[O-])O2	ZINC000028470449	175022417	/nfs/dbraw/zinc/02/24/17/175022417.db2.gz	ZXVFVKVHSMECEA-SNVBAGLBSA-N	-1	0	238.195	0.819	1	0		BCAFRM
COc1ccccc1[C@H](O)[P@@](=O)([O-])O	ZINC000013441042	175354099	/nfs/dbraw/zinc/35/40/99/175354099.db2.gz	KTPRMXXHCZTHQH-MRVPVSSYSA-N	-1	0	218.145	0.864	1	0		BCAFRM
C[C@@H]([C@H]1CC[NH2+][C@@H](C(=O)[O-])C1)[P@@](=O)([O-])O	ZINC000013650388	176012375	/nfs/dbraw/zinc/01/23/75/176012375.db2.gz	BMNHHHQYTKDVFF-LYFYHCNISA-N	-1	0	237.192	0.005	1	0		BCAFRM
NC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069488676	574416496	/nfs/dbraw/zinc/41/64/96/574416496.db2.gz	ZIZYVKJGAHQNOP-UHFFFAOYSA-N	-1	0	224.216	0.888	1	0	endogenous,in-vitro	BCAFRM
[NH3+][C@H](CC1=CCCCc2o[n-]c(=O)c21)C(=O)[O-]	ZINC000013494066	560217553	/nfs/dbraw/zinc/21/75/53/560217553.db2.gz	HJEPOXZLPHUVFE-SSDOTTSWSA-N	-1	0	238.243	0.902	1	0	in-vitro	BCAFRM
CC[C@@H]1C(=O)OC[C@@H]1/C=C1\C(=O)[N-]C(=O)N1C	ZINC000015205710	560229299	/nfs/dbraw/zinc/22/92/99/560229299.db2.gz	MIIPHTPXCTWLLA-PMEPWMBOSA-N	-1	0	238.243	0.251	1	0	biogenic,in-vitro	BCAFRM
CC(=O)N[C@H](C(=O)[O-])c1ccc(CO)c(O)c1	ZINC000082304884	187242801	/nfs/dbraw/zinc/24/28/01/187242801.db2.gz	TWGMQVBSQMTMCB-JTQLQIEISA-N	-1	0	239.227	0.146	1	0		BCAFRM
CC(=O)c1cc(OS(=O)(=O)[O-])c(O)cc1O	ZINC000031706853	290753344	/nfs/dbraw/zinc/75/33/44/290753344.db2.gz	CYVRFZMFCIXKPO-UHFFFAOYSA-N	-1	0	248.212	0.482	1	0	biogenic,in-vitro	BCAFRM
COc1ccc(C[C@@H](O)C(=O)[O-])c(O)c1	ZINC000095099440	290754802	/nfs/dbraw/zinc/75/48/02/290754802.db2.gz	VRWIVURZACOSRW-SECBINFHSA-N	-1	0	212.201	0.389	1	0	biogenic,in-vitro	BCAFRM
Cc1cccc2c(=O)n(-c3nnn[n-]3)cnc12	ZINC000026484934	179207762	/nfs/dbraw/zinc/20/77/62/179207762.db2.gz	WHANUZVJGJCMAX-UHFFFAOYSA-N	-1	0	228.215	0.207	1	0		BCAFRM
NC(=O)c1ccc2[nH]c(C(=O)[O-])cc(=O)c2c1	ZINC000013603654	181302600	/nfs/dbraw/zinc/30/26/00/181302600.db2.gz	LBFVXZWQRGTNMN-UHFFFAOYSA-N	-1	0	232.195	0.738	1	0		BCAFRM
[NH3+][C@@H](Cc1ccccc1CCC(=O)[O-])C(=O)[O-]	ZINC000072126055	181557123	/nfs/dbraw/zinc/55/71/23/181557123.db2.gz	HSCGHCLQBODYBD-JTQLQIEISA-N	-1	0	237.255	0.658	1	0		BCAFRM
O=C(C[P@](=O)([O-])O)Nc1nccs1	ZINC000066098151	182006551	/nfs/dbraw/zinc/00/65/51/182006551.db2.gz	LFYOMNCPSRIJKI-UHFFFAOYSA-N	-1	0	222.162	0.259	1	0		BCAFRM
O=C(NCC[NH+]1CCCCC1)P(=O)([O-])[O-]	ZINC000072109712	182185182	/nfs/dbraw/zinc/18/51/82/182185182.db2.gz	RYOLSHSTDAURSO-UHFFFAOYSA-N	-1	0	236.208	0.360	1	0		BCAFRM
O=C([O-])CCC(=O)CNC(=O)CC(F)(F)F	ZINC000071342054	182432411	/nfs/dbraw/zinc/43/24/11/182432411.db2.gz	SHOJEWDVCQWKCS-UHFFFAOYSA-N	-1	0	241.165	0.489	1	0		BCAFRM
CCCNC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000064512313	169245422	/nfs/dbraw/zinc/24/54/22/169245422.db2.gz	KZNITJZWUZAUID-RYPBNFRJSA-N	-1	0	227.260	0.391	1	0		BCAFRM
O=c1[n-]c(=O)c(Cl)c(N2CCCCC2)[nH]1	ZINC000014972666	132322683	/nfs/dbraw/zinc/32/26/83/132322683.db2.gz	GAUOSAPGBARSDS-UHFFFAOYSA-N	-1	0	229.667	0.707	1	0		BCAFRM
CC[C@H]1C(=O)N2C[C@@H]1CC(OC)=C2C(=O)[O-]	ZINC000045290765	171601603	/nfs/dbraw/zinc/60/16/03/171601603.db2.gz	PYSYMYSZJUFVOS-NKWVEPMBSA-N	-1	0	225.244	0.817	1	0		BCAFRM
COCc1[n-][nH]c(=O)c1Oc1ccccc1	ZINC000101851768	174117473	/nfs/dbraw/zinc/11/74/73/174117473.db2.gz	OZWFTNVTJCKBSO-JTQLQIEISA-N	-1	0	220.228	0.566	1	0		BCAFRM
COc1cccc(NC(=O)c2nnn[n-]2)c1O	ZINC000100945480	175278216	/nfs/dbraw/zinc/27/82/16/175278216.db2.gz	OZXMQUISYKBFKS-UHFFFAOYSA-N	-1	0	235.203	0.166	1	0		BCAFRM
C[S@](=O)c1cccc(N[C@@H](CO)C(=O)[O-])c1	ZINC000040953644	177497599	/nfs/dbraw/zinc/49/75/99/177497599.db2.gz	VDJUGFUIQHVTGD-XXFAHNHDSA-N	-1	0	243.284	0.281	1	0		BCAFRM
[NH3+]CCCCC(NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488814	574416529	/nfs/dbraw/zinc/41/65/29/574416529.db2.gz	WQRUJLNKFLRCHP-UHFFFAOYSA-N	-1	0	246.263	0.382	1	0	endogenous,in-vitro	BCAFRM
Cc1cc(=O)n2nc(NC(=O)C3CC3)[n-]c2n1	ZINC000018221946	178201910	/nfs/dbraw/zinc/20/19/10/178201910.db2.gz	YFBJHHCHDXKYSI-UHFFFAOYSA-N	-1	0	233.231	0.487	1	0		BCAFRM
NC(=O)c1cc2ccccc2o/c1=N/O	ZINC000101437889	181292065	/nfs/dbraw/zinc/29/20/65/181292065.db2.gz	UOBXYGAKWAHOFH-ZRDIBKRKSA-N	-1	0	204.185	0.822	1	0		BCAFRM
CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CO)[C@H]2O1	ZINC000026288060	166539919	/nfs/dbraw/zinc/53/99/19/166539919.db2.gz	OLRTWZSGWWLUPJ-SSDLBLMSSA-N	-1	0	241.243	0.136	1	0		BCAFRM
[NH3+][C@H](C(=O)[O-])[C@H]1[C@@H](C(=O)[O-])[C@H]1c1ccccc1	ZINC000013756325	181605483	/nfs/dbraw/zinc/60/54/83/181605483.db2.gz	IFLWVSHRWAIVQF-JXUBOQSCSA-N	-1	0	235.239	0.513	1	0		BCAFRM
O=C(NCCc1cccc(F)c1)S(=O)(=O)[O-]	ZINC000028758809	182202786	/nfs/dbraw/zinc/20/27/86/182202786.db2.gz	MGAXQRWSDOZMSO-UHFFFAOYSA-N	-1	0	247.247	0.966	1	0		BCAFRM
O=C(NCCc1ccccc1)S(=O)(=O)[O-]	ZINC000028758812	182204155	/nfs/dbraw/zinc/20/41/55/182204155.db2.gz	SOMUDRRPXFPEAO-UHFFFAOYSA-N	-1	0	229.257	0.827	1	0		BCAFRM
CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)[N-]C2=O	ZINC000013683237	168245581	/nfs/dbraw/zinc/24/55/81/168245581.db2.gz	JMNSLJOYNJARAF-UHFFFAOYSA-N	-1	0	246.222	0.488	1	0		BCAFRM
CCOC(=O)c1cc(=O)c(O)c(C(=O)[O-])o1	ZINC000026971147	170290779	/nfs/dbraw/zinc/29/07/79/170290779.db2.gz	MEUFIPDIZUSGJE-UHFFFAOYSA-N	-1	0	228.156	0.220	1	0		BCAFRM
CC[C@H]1C(=O)N2C[C@H]1CC(OC)=C2C(=O)[O-]	ZINC000045290762	171601877	/nfs/dbraw/zinc/60/18/77/171601877.db2.gz	PYSYMYSZJUFVOS-RNFRBKRXSA-N	-1	0	225.244	0.817	1	0		BCAFRM
C[C@@]1(C(=O)[O-])Cc2cc(C(=O)[O-])ccc2C[NH2+]1	ZINC000026496146	176528143	/nfs/dbraw/zinc/52/81/43/176528143.db2.gz	KNMRLLNWZRQFSV-LBPRGKRZSA-N	-1	0	235.239	0.874	1	0		BCAFRM
O=C([O-])CCC(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000069487776	574416209	/nfs/dbraw/zinc/41/62/09/574416209.db2.gz	UCXBVSRLSXSQSU-LURJTMIESA-N	-1	0	244.247	0.005	1	0	endogenous,in-vitro	BCAFRM
C[C@@H]1OC=C(C(=O)[O-])[C@@H]2CC=C(CO)[C@H]21	ZINC000069482196	560078359	/nfs/dbraw/zinc/07/83/59/560078359.db2.gz	ZUQOROREPDUUER-KADJCCMJSA-N	-1	0	210.229	0.928	1	0	biogenic,in-vitro	BCAFRM
COc1ccc(C[C@H](O)C(=O)[O-])c(O)c1	ZINC000095099439	290754833	/nfs/dbraw/zinc/75/48/33/290754833.db2.gz	VRWIVURZACOSRW-VIFPVBQESA-N	-1	0	212.201	0.389	1	0	biogenic,in-vitro	BCAFRM
Cc1[nH][nH]c2nnc3nc(CCC(=O)[O-])nc3c12	ZINC000103213510	179841332	/nfs/dbraw/zinc/84/13/32/179841332.db2.gz	PVTQCOYICGYATP-UHFFFAOYSA-N	-1	0	246.230	0.555	1	0		BCAFRM
Cn1cc([C@@H]2Cc3[nH]nc(C(=O)[O-])c3C2)cn1	ZINC000062224395	180669503	/nfs/dbraw/zinc/66/95/03/180669503.db2.gz	XYWIUBWVNYDMDA-LURJTMIESA-N	-1	0	232.243	0.724	1	0		BCAFRM
O=c1nc2c(-c3ccc(F)cc3)c[n-]n2c(=O)[nH]1	ZINC000096928224	188147392	/nfs/dbraw/zinc/14/73/92/188147392.db2.gz	NTYHBVXUYWRUHS-UHFFFAOYSA-N	-1	0	246.201	0.929	1	0		BCAFRM
NC(=O)[C@]1(N)SC2=C(CCC2)[C@H]1C(=O)[O-]	ZINC000086860039	181284815	/nfs/dbraw/zinc/28/48/15/181284815.db2.gz	AKQFNEQVHVFIOG-IMTBSYHQSA-N	-1	0	228.273	0.012	2	0		BCAFRM
[NH3+][C@H](C(=O)[O-])[C@@H]1[C@@H](c2ccccc2)[C@@H]1C(=O)[O-]	ZINC000013756336	181606581	/nfs/dbraw/zinc/60/65/81/181606581.db2.gz	IFLWVSHRWAIVQF-IMSYWVGJSA-N	-1	0	235.239	0.513	1	0		BCAFRM
O=C(C=C([O-])c1ccco1)c1nc[nH]n1	ZINC000096915892	181880196	/nfs/dbraw/zinc/88/01/96/181880196.db2.gz	OJZZFNYECZVEJQ-UHFFFAOYSA-N	-1	0	205.173	0.853	1	0		BCAFRM
O=C(C[P@](=O)([O-])O)NCc1ccco1	ZINC000066098369	182006022	/nfs/dbraw/zinc/00/60/22/182006022.db2.gz	LZAOYAIUPSNUCS-UHFFFAOYSA-N	-1	0	219.133	0.074	1	0		BCAFRM
O=C(NC[P@](=O)([O-])CO)c1ccccc1	ZINC000058574964	182247545	/nfs/dbraw/zinc/24/75/45/182247545.db2.gz	CRIMXWXVEFBYRB-UHFFFAOYSA-N	-1	0	229.172	0.594	1	0		BCAFRM
O=C1[N-]C(=O)[C@H](c2ccc3c(c2)OCO3)O1	ZINC000027872857	182792939	/nfs/dbraw/zinc/79/29/39/182792939.db2.gz	TZYLURNGAZGSOL-QMMMGPOBSA-N	-1	0	221.168	0.723	1	0		BCAFRM
CCOC(=O)c1nn2c([n-]1)nc(C)cc2=O	ZINC000005857837	170307429	/nfs/dbraw/zinc/30/74/29/170307429.db2.gz	YPZDZNUPPBRMCC-UHFFFAOYSA-N	-1	0	222.204	0.315	1	0		BCAFRM
CN(C)C(=O)c1nnsc1[N-]N=O	ZINC000005836060	172393552	/nfs/dbraw/zinc/39/35/52/172393552.db2.gz	XMBDAHICYLHPSO-UHFFFAOYSA-N	-1	0	201.211	0.333	1	0		BCAFRM
CNC(=O)Nc1ccccc1[C@H]1OC(=O)[N-]C1=O	ZINC000027861840	173293007	/nfs/dbraw/zinc/29/30/07/173293007.db2.gz	HDAZMONPDJYAMT-MRVPVSSYSA-N	-1	0	249.226	0.745	1	0		BCAFRM
COC1=CC(=O)O[C@@H](/C=C/C(=O)[O-])[C@H]1C	ZINC000040861781	174013060	/nfs/dbraw/zinc/01/30/60/174013060.db2.gz	GJUNORWHWDKCEM-OHUBKANTSA-N	-1	0	212.201	0.719	1	0		BCAFRM
COc1cccc2c(=O)n(/C=C/C(=O)[O-])cnc12	ZINC000027425618	175298309	/nfs/dbraw/zinc/29/83/09/175298309.db2.gz	FVKXMCJBYNNXRY-AATRIKPKSA-N	-1	0	246.222	0.960	1	0		BCAFRM
COc1cccc2c1[nH]c1c2C(=O)C(=O)[N-]C1=O	ZINC000013383335	175306572	/nfs/dbraw/zinc/30/65/72/175306572.db2.gz	VELKHFGMMALQQU-UHFFFAOYSA-N	-1	0	244.206	0.629	1	0		BCAFRM
COc1cc(C(=O)[O-])c(O)c2c1OCO2	ZINC000003201082	560188821	/nfs/dbraw/zinc/18/88/21/560188821.db2.gz	CYZVRAUHGNBXIO-UHFFFAOYSA-N	-1	0	212.157	0.828	1	0	in-vitro	BCAFRM
CC[C@H](C)[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386994	574417747	/nfs/dbraw/zinc/41/77/47/574417747.db2.gz	IYCTVLIARMANPW-YLWLKBPMSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
O=C([O-])C=C1CNc2ccc(Cl)cc21	ZINC000306121623	136225630	/nfs/dbraw/zinc/22/56/30/136225630.db2.gz	JAHJNMQXPHCAJD-UHFFFAOYSA-N	-1	0	209.632	0.599	2	0		BCAFRM
NC(=O)[C@@]1(N)SC2=C(CCCC2)[C@@H]1C(=O)[O-]	ZINC000205426127	347443194	/nfs/dbraw/zinc/44/31/94/347443194.db2.gz	UMBXINYMLITQIM-XCBNKYQSSA-N	-1	0	242.300	0.402	2	0		BCAFRM
[NH3+][C@H](C(=O)[O-])[C@H](Cc1cccc(F)c1)C(=O)[O-]	ZINC000040379681	181605561	/nfs/dbraw/zinc/60/55/61/181605561.db2.gz	VDRLEVBGTHZLMQ-IUCAKERBSA-N	-1	0	241.218	0.481	1	0		BCAFRM
[NH3+][C@H](CCCSCCCC(=O)[O-])C(=O)[O-]	ZINC000045497188	181615130	/nfs/dbraw/zinc/61/51/30/181615130.db2.gz	YFJJZSYPBSNNEE-SSDOTTSWSA-N	-1	0	235.305	0.777	1	0		BCAFRM
CC[S@@](=O)[C@@H](C(=O)[O-])N1CCC(C)CC1	ZINC000205425359	388583744	/nfs/dbraw/zinc/58/37/44/388583744.db2.gz	XUBGMSJXTNTXMW-BJOHPYRUSA-N	-1	0	233.333	0.898	2	0		BCAFRM
CCOC(=O)N1C(=O)[C@H](CC)[C@@H]1OCC(=O)[O-]	ZINC000027634198	170239243	/nfs/dbraw/zinc/23/92/43/170239243.db2.gz	OMUXCKSOEVJWBW-RCOVLWMOSA-N	-1	0	245.231	0.439	1	0		BCAFRM
CC[C@@H]1Cc2[nH]nc(-c3nn[nH]n3)c2C1	ZINC000038339065	171143816	/nfs/dbraw/zinc/14/38/16/171143816.db2.gz	SECXDPVXDUGTCU-YFKPBYRVSA-N	-1	0	204.237	0.715	1	0		BCAFRM
CC[C@H](C)[C@@H](O[P@@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-]	ZINC000082157637	171381179	/nfs/dbraw/zinc/38/11/79/171381179.db2.gz	MTNYFJNODRDXKC-RRKCRQDMSA-N	-1	0	239.208	0.992	1	0		BCAFRM
CNC(=O)c1n[n-]n(Cc2ccccc2)c1=S	ZINC000001649523	173314501	/nfs/dbraw/zinc/31/45/01/173314501.db2.gz	HOOFRPVVOALMQR-UHFFFAOYSA-N	-1	0	248.311	0.975	1	0		BCAFRM
C[C@@H]([C@H]1CC[NH2+][C@H](C(=O)[O-])C1)[P@@](=O)([O-])O	ZINC000028769342	176011846	/nfs/dbraw/zinc/01/18/46/176011846.db2.gz	BMNHHHQYTKDVFF-ACZMJKKPSA-N	-1	0	237.192	0.005	1	0		BCAFRM
C[C@@H]([C@@H]1CC[NH2+][C@H](C(=O)[O-])C1)[P@@](=O)([O-])O	ZINC000029313698	176012142	/nfs/dbraw/zinc/01/21/42/176012142.db2.gz	BMNHHHQYTKDVFF-XVMARJQXSA-N	-1	0	237.192	0.005	1	0		BCAFRM
C[C@H]1O[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000028564449	177410724	/nfs/dbraw/zinc/41/07/24/177410724.db2.gz	OYDIWJLZEXIHJY-DVVUODLYSA-N	-1	0	249.266	0.586	1	0		BCAFRM
O=C([O-])C1=c2ccc(Br)cc2=NC1	ZINC000306121550	490338991	/nfs/dbraw/zinc/33/89/91/490338991.db2.gz	HVZBULGDFCYLAB-UHFFFAOYSA-N	-1	0	240.056	0.318	2	0		BCAFRM
CC(C)CC(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486541	574415757	/nfs/dbraw/zinc/41/57/57/574415757.db2.gz	GMYBZUWMXHPFTB-LURJTMIESA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
[NH3+][C@H](CCC(=O)[O-])C(=O)N1CCCC1C(=O)[O-]	ZINC000069486864	571775590	/nfs/dbraw/zinc/77/55/90/571775590.db2.gz	QVARBQAIQPIFEP-ZCFIWIBFSA-N	-1	0	244.247	0.086	1	0	endogenous,in-vitro	BCAFRM
NC(=O)c1nn2ccccc2c1C(=O)[S-]	ZINC000205460208	347444366	/nfs/dbraw/zinc/44/43/66/347444366.db2.gz	FFFRHMCPBSJQEP-UHFFFAOYSA-N	-1	0	221.241	0.503	2	0		BCAFRM
Cc1ccccc1N1CC(=O)[N-]S1(=O)=O	ZINC000028469577	179296573	/nfs/dbraw/zinc/29/65/73/179296573.db2.gz	AVLNYNKQCWYLJU-UHFFFAOYSA-N	-1	0	226.257	0.176	1	0		BCAFRM
CC[S@](=O)[C@H](C(=O)[O-])N1CCC(C)CC1	ZINC000205425400	348515247	/nfs/dbraw/zinc/51/52/47/348515247.db2.gz	XUBGMSJXTNTXMW-PSLIRLAXSA-N	-1	0	233.333	0.898	2	0		BCAFRM
CC(=O)N1C(=O)NC(=O)[C@]1(C)c1ccco1	ZINC000001702076	188097116	/nfs/dbraw/zinc/09/71/16/188097116.db2.gz	IIVIMVJGBKYBGD-JTQLQIEISA-N	-1	0	222.200	0.593	1	0		BCAFRM
NC(=O)[C@@H]1c2ccc(Cl)cc2N[C@H]1C(=O)[O-]	ZINC000029389738	181275121	/nfs/dbraw/zinc/27/51/21/181275121.db2.gz	UNXNFDCCDVPEQO-HTQZYQBOSA-N	-1	0	240.646	0.788	1	0		BCAFRM
NC(=O)[C@@]1(N)SC2=C(CCC2)[C@@H]1C(=O)[O-]	ZINC000086860040	181276118	/nfs/dbraw/zinc/27/61/18/181276118.db2.gz	AKQFNEQVHVFIOG-MUWHJKNJSA-N	-1	0	228.273	0.012	2	0		BCAFRM
NC(=O)[C@]1(N)SC2=C(CCC2)[C@@H]1C(=O)[O-]	ZINC000086860041	181284451	/nfs/dbraw/zinc/28/44/51/181284451.db2.gz	AKQFNEQVHVFIOG-HZGVNTEJSA-N	-1	0	228.273	0.012	2	0		BCAFRM
[NH3+][C@H](C(=O)[O-])[C@@H](Cc1cccc(F)c1)C(=O)[O-]	ZINC000040379965	181605998	/nfs/dbraw/zinc/60/59/98/181605998.db2.gz	VDRLEVBGTHZLMQ-BDAKNGLRSA-N	-1	0	241.218	0.481	1	0		BCAFRM
O=C([O-])[C@@H](O)CC(=O)c1ccc(F)c(F)c1	ZINC000000006876	182023087	/nfs/dbraw/zinc/02/30/87/182023087.db2.gz	UAZYGYLREYEEJU-VIFPVBQESA-N	-1	0	230.166	0.983	1	0		BCAFRM
CCOC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000029409480	170260210	/nfs/dbraw/zinc/26/02/10/170260210.db2.gz	LVRCGKQYGUKJKS-OSMVPFSASA-N	-1	0	214.217	0.428	1	0		BCAFRM
CCOC(=O)c1c[n-]n2c1nc(=S)[nH]c2=O	ZINC000103288882	170304369	/nfs/dbraw/zinc/30/43/69/170304369.db2.gz	UKTSYBHHCCJJRZ-UHFFFAOYSA-N	-1	0	240.244	0.257	1	0		BCAFRM
CCOc1cc(C(=O)[O-])c2c([n+]1[O-])CCC2	ZINC000084669059	170518142	/nfs/dbraw/zinc/51/81/42/170518142.db2.gz	NTENRIOEKIVIJE-UHFFFAOYSA-N	-1	0	223.228	0.906	1	0		BCAFRM
COC1=CC(=O)O[C@@H](/C=C/C(=O)[O-])[C@@H]1C	ZINC000040861783	174013280	/nfs/dbraw/zinc/01/32/80/174013280.db2.gz	GJUNORWHWDKCEM-FWDZIHJBSA-N	-1	0	212.201	0.719	1	0		BCAFRM
COc1ccc(-c2nc(N)nc(N)n2)c([O-])c1	ZINC000036387977	175039289	/nfs/dbraw/zinc/03/92/89/175039289.db2.gz	GZZCIIGPVLBUOP-UHFFFAOYSA-N	-1	0	233.231	0.417	1	0		BCAFRM
C[C@]12C(=O)N(CCC(=O)[O-])C(=O)[C@H]1[C@H]1C=C[C@@H]2C1	ZINC000003960009	177481396	/nfs/dbraw/zinc/48/13/96/177481396.db2.gz	ZVAJFORRABLTFP-HVCLTNNCSA-N	-1	0	249.266	0.658	1	0		BCAFRM
CC[C@H](C)[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100387000	571807012	/nfs/dbraw/zinc/80/70/12/571807012.db2.gz	IYCTVLIARMANPW-XNCJUZBTSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
NC(=O)[C@@]1(N)Nc2ccc(C(=O)[O-])cc2S1	ZINC000205425856	347443184	/nfs/dbraw/zinc/44/31/84/347443184.db2.gz	IQTVDUJPFMJQOA-SECBINFHSA-N	-1	0	239.256	0.000	2	0		BCAFRM
CC[S@](=O)[C@@H](C(=O)[O-])N1CCC(C)CC1	ZINC000205425375	348515265	/nfs/dbraw/zinc/51/52/65/348515265.db2.gz	XUBGMSJXTNTXMW-VFZGTOFNSA-N	-1	0	233.333	0.898	2	0		BCAFRM
CC(=O)Nc1ccccc1[C@@H]1OC(=O)[N-]C1=O	ZINC000027878029	188110548	/nfs/dbraw/zinc/11/05/48/188110548.db2.gz	NQRAFAJRALBNII-VIFPVBQESA-N	-1	0	234.211	0.953	1	0		BCAFRM
O=C([O-])C(=O)CC(=O)NCc1ccccc1F	ZINC000101422559	181829499	/nfs/dbraw/zinc/82/94/99/181829499.db2.gz	ASYCLLAOCQIYQU-UITAMQMPSA-N	-1	0	239.202	0.968	1	0		BCAFRM
O=C([O-])[C@@H]1COC(c2ncccc2O)=N1	ZINC000029214226	182518228	/nfs/dbraw/zinc/51/82/28/182518228.db2.gz	FENRBCUTCISHPK-YFKPBYRVSA-N	-1	0	208.173	0.017	1	0		BCAFRM
CCCCn1c(=O)nc2cc(C)[n-]n2c1=O	ZINC000103210242	169031933	/nfs/dbraw/zinc/03/19/33/169031933.db2.gz	TVXWTROIVJKTSR-UHFFFAOYSA-N	-1	0	222.248	0.293	1	0		BCAFRM
CCCNC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000064512308	169249391	/nfs/dbraw/zinc/24/93/91/169249391.db2.gz	KZNITJZWUZAUID-XGEHTFHBSA-N	-1	0	227.260	0.391	1	0		BCAFRM
CC(C)[C@@H](CCN(O)C=O)[P@@](=O)([O-])O	ZINC000013644221	167389753	/nfs/dbraw/zinc/38/97/53/167389753.db2.gz	DFKLUTJHAPCQBM-SSDOTTSWSA-N	-1	0	225.181	0.426	1	0		BCAFRM
CC1=C(C)C[C@@H]([C@@H]([NH3+])C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000013649092	168086869	/nfs/dbraw/zinc/08/68/69/168086869.db2.gz	XONVITQKJGIHRU-IWSPIJDZSA-N	-1	0	227.260	0.846	1	0		BCAFRM
COc1ccc(C(=O)[O-])c(CCO)c1CO	ZINC000040918189	175064536	/nfs/dbraw/zinc/06/45/36/175064536.db2.gz	HEGWSFZSDYSBCC-UHFFFAOYSA-N	-1	0	226.228	0.421	1	0		BCAFRM
COc1cccc2c(=O)c(-c3nn[nH]n3)c[n-]c12	ZINC000095192292	175298254	/nfs/dbraw/zinc/29/82/54/175298254.db2.gz	ACKJRXARXHCHEV-UHFFFAOYSA-N	-1	0	243.226	0.717	1	0		BCAFRM
C[S@@](=O)c1cccc(N[C@@H](CO)C(=O)[O-])c1	ZINC000040953642	177493092	/nfs/dbraw/zinc/49/30/92/177493092.db2.gz	VDJUGFUIQHVTGD-FVMDXXJSSA-N	-1	0	243.284	0.281	1	0		BCAFRM
O=C([O-])CCC(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000069487774	574416218	/nfs/dbraw/zinc/41/62/18/574416218.db2.gz	UCXBVSRLSXSQSU-ZCFIWIBFSA-N	-1	0	244.247	0.005	1	0	endogenous,in-vitro	BCAFRM
O=C([O-])C(=O)Cc1c(F)cc(O)cc1F	ZINC000013509180	560217829	/nfs/dbraw/zinc/21/78/29/560217829.db2.gz	STRRCIVAFFJFDV-UHFFFAOYSA-N	-1	0	216.139	0.867	1	0	in-vitro	BCAFRM
C=C(C(=O)[O-])[C@@H](CCCC(=O)OC)C(=O)OC	ZINC000014438643	560221399	/nfs/dbraw/zinc/22/13/99/560221399.db2.gz	MDFIHAYHEBXNCC-MRVPVSSYSA-N	-1	0	244.243	0.760	1	0	in-vitro	BCAFRM
CC(C)[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069488407	574416380	/nfs/dbraw/zinc/41/63/80/574416380.db2.gz	TXKXZDKCCWDBPX-QMMMGPOBSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)NO	ZINC000003872182	182279953	/nfs/dbraw/zinc/27/99/53/182279953.db2.gz	IOFPEOPOAMOMBE-MRVPVSSYSA-N	-1	0	224.216	0.371	1	0	in-vivo	BCAFRM
O=C([O-])C1=C(c2cccnc2)C[C@H]2CC(=O)N12	ZINC000027990067	182426990	/nfs/dbraw/zinc/42/69/90/182426990.db2.gz	FYQMRROQZSUIKE-QMMMGPOBSA-N	-1	0	230.223	0.882	1	0		BCAFRM
O=c1[nH]c2sc3c(c2c(=O)n1[O-])CCCC3	ZINC000028361198	182976283	/nfs/dbraw/zinc/97/62/83/182976283.db2.gz	JIXRHKKCEYODJB-UHFFFAOYSA-N	-1	0	238.268	0.867	1	0		BCAFRM
CCCOC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2	ZINC000005978765	169300689	/nfs/dbraw/zinc/30/06/89/169300689.db2.gz	NTZUGGMOGMTBFK-XGEHTFHBSA-N	-1	0	228.244	0.818	1	0		BCAFRM
CCC[C@@H]1C[C@H]2C[C@@H]1[C@]([NH3+])(C(=O)[O-])[C@H]2C(=O)[O-]	ZINC000064540057	169443514	/nfs/dbraw/zinc/44/35/14/169443514.db2.gz	YGBCZZSVHLXRCR-IPPQBIQMSA-N	-1	0	241.287	0.925	1	0		BCAFRM
COC1=CC(=O)O[C@H](/C=C/C(=O)[O-])[C@@H]1C	ZINC000040861787	174013626	/nfs/dbraw/zinc/01/36/26/174013626.db2.gz	GJUNORWHWDKCEM-HKFDCFJWSA-N	-1	0	212.201	0.719	1	0		BCAFRM
C[C@H]([C@@H]1CC[NH2+][C@H](C(=O)[O-])C1)[P@@](=O)([O-])O	ZINC000029313704	177031242	/nfs/dbraw/zinc/03/12/42/177031242.db2.gz	BMNHHHQYTKDVFF-QYNIQEEDSA-N	-1	0	237.192	0.005	1	0		BCAFRM
CC(C)C(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069486892	574415871	/nfs/dbraw/zinc/41/58/71/574415871.db2.gz	OTLZBYQAEUTRKQ-ZCFIWIBFSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
CC(C)CC(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486539	574415779	/nfs/dbraw/zinc/41/57/79/574415779.db2.gz	GMYBZUWMXHPFTB-ZCFIWIBFSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
O=C([O-])CNCC(=O)Oc1ccccc1	ZINC000205432404	348517117	/nfs/dbraw/zinc/51/71/17/348517117.db2.gz	FTQSJOSNMVXMQT-UHFFFAOYSA-N	-1	0	209.201	0.266	2	0		BCAFRM
CC(=O)Nc1cccc2c1C(=O)C(=O)[N-]C2=O	ZINC000013683191	187415042	/nfs/dbraw/zinc/41/50/42/187415042.db2.gz	UUOFVKZXCNHWQA-UHFFFAOYSA-N	-1	0	232.195	0.098	1	0		BCAFRM
Cc1nc2ccccc2c(=O)n1-c1nnn[n-]1	ZINC000003160386	180101820	/nfs/dbraw/zinc/10/18/20/180101820.db2.gz	NIJNZBARSNFQBN-UHFFFAOYSA-N	-1	0	228.215	0.207	1	0		BCAFRM
CCOC(=O)N1C(=O)[C@@H](CC)[C@H]1OCC(=O)[O-]	ZINC000027634201	170238327	/nfs/dbraw/zinc/23/83/27/170238327.db2.gz	OMUXCKSOEVJWBW-HZGVNTEJSA-N	-1	0	245.231	0.439	1	0		BCAFRM
C[C@H]([C@H]1CC[NH2+][C@@H](C(=O)[O-])C1)[P@@](=O)([O-])O	ZINC000013650387	177032141	/nfs/dbraw/zinc/03/21/41/177032141.db2.gz	BMNHHHQYTKDVFF-DSYKOEDSSA-N	-1	0	237.192	0.005	1	0		BCAFRM
CC[C@@H](C)C(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486532	574415753	/nfs/dbraw/zinc/41/57/53/574415753.db2.gz	XDUJGXNBOBGRHF-PHDIDXHHSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
CC(C)C[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069487291	574416035	/nfs/dbraw/zinc/41/60/35/574416035.db2.gz	DHPJVZGXLJLTIL-LURJTMIESA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
O=CNC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069488779	574416518	/nfs/dbraw/zinc/41/65/18/574416518.db2.gz	XCUMPICKGJGOEH-UHFFFAOYSA-N	-1	0	209.201	0.966	1	0	endogenous,in-vitro	BCAFRM
C[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O	ZINC000135726576	581094733	/nfs/dbraw/zinc/09/47/33/581094733.db2.gz	REFMTLIXGKZVDF-OFPUPOEVSA-N	-1	0	237.255	0.491	1	0		BCAFRM
CC(=O)O[C@H](C(=O)[O-])[C@@H]1CCC2=C1[C@@H](O)OC2	ZINC000033831396	290753341	/nfs/dbraw/zinc/75/33/41/290753341.db2.gz	GEWMGBJPZDGMSS-HDBBIHSSSA-N	-1	0	242.227	0.058	1	0	biogenic,in-vitro	BCAFRM
NC(=O)[C@@]1(N)SC2=C(CCCC2)[C@H]1C(=O)[O-]	ZINC000205426139	347443030	/nfs/dbraw/zinc/44/30/30/347443030.db2.gz	UMBXINYMLITQIM-XVKPBYJWSA-N	-1	0	242.300	0.402	2	0		BCAFRM
CSc1nc(=O)cc(-c2cnccn2)[n-]1	ZINC000205460437	347444392	/nfs/dbraw/zinc/44/43/92/347444392.db2.gz	FNOBRFYVMCOANZ-UHFFFAOYSA-N	-1	0	220.257	0.915	2	0		BCAFRM
NC(=O)[C@@]1(N)SC2=C(CCC2)[C@H]1C(=O)[O-]	ZINC000086860037	181275270	/nfs/dbraw/zinc/27/52/70/181275270.db2.gz	AKQFNEQVHVFIOG-RCOVLWMOSA-N	-1	0	228.273	0.012	2	0		BCAFRM
O=C([O-])c1cnc2nc3c(cc2c1O)OCCN3	ZINC000036472403	182549603	/nfs/dbraw/zinc/54/96/03/182549603.db2.gz	KAKZIGZOPHZURN-UHFFFAOYSA-N	-1	0	247.210	0.426	1	0		BCAFRM
CC1(C)[C@H](CS(=O)(=O)[O-])OC(=O)N1Cl	ZINC000071341487	168005384	/nfs/dbraw/zinc/00/53/84/168005384.db2.gz	SYUZMDCVNAWBEH-BYPYZUCNSA-N	-1	0	243.668	0.627	1	0		BCAFRM
COc1ccc(S(=O)(=O)[N-]C(N)=O)c(C)c1	ZINC000169322843	175174521	/nfs/dbraw/zinc/17/45/21/175174521.db2.gz	HULLCTFXOGBHEQ-UHFFFAOYSA-N	-1	0	244.272	0.361	1	0		BCAFRM
COc1cccc(CCc2cc(=O)c(O)n[n-]2)c1	ZINC000095586377	175253581	/nfs/dbraw/zinc/25/35/81/175253581.db2.gz	RPPHASUEWQGCLO-UHFFFAOYSA-N	-1	0	246.266	0.857	1	0		BCAFRM
COc1ccccc1[C@@H](O)[P@@](=O)([O-])O	ZINC000013441040	175347068	/nfs/dbraw/zinc/34/70/68/175347068.db2.gz	KTPRMXXHCZTHQH-QMMMGPOBSA-N	-1	0	218.145	0.864	1	0		BCAFRM
C[C@H]([C@H]1CC[NH2+][C@H](C(=O)[O-])C1)[P@@](=O)([O-])O	ZINC000028769343	177031891	/nfs/dbraw/zinc/03/18/91/177031891.db2.gz	BMNHHHQYTKDVFF-VQVTYTSYSA-N	-1	0	237.192	0.005	1	0		BCAFRM
NC(=O)CC[C@@H](Nc1ccc(O)cc1)C(=O)[O-]	ZINC000015261253	571737838	/nfs/dbraw/zinc/73/78/38/571737838.db2.gz	SKLQABVRGGRTIT-SECBINFHSA-N	-1	0	238.243	0.523	1	0	endogenous,in-man	BCAFRM
CC(C)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069486895	574415901	/nfs/dbraw/zinc/41/59/01/574415901.db2.gz	OTLZBYQAEUTRKQ-LURJTMIESA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM
CC(C)[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069488405	574416374	/nfs/dbraw/zinc/41/63/74/574416374.db2.gz	TXKXZDKCCWDBPX-MRVPVSSYSA-N	-1	0	246.263	0.236	1	0	endogenous,in-vitro	BCAFRM