smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(S(=O)(=O)NCCS(=O)(=O)[O-])cc1	ZINC000001651870	351304796	/nfs/dbraw/zinc/30/47/96/351304796.db2.gz	APNJWUUMYKYLIM-UHFFFAOYSA-N	-1	0	280.327	-0.565	40	0	in-vitro	CBABRM
COc1cc(OC)c(-n2[n-]c(=O)n(C)c2=O)c(OC)c1	ZINC000001652844	351305078	/nfs/dbraw/zinc/30/50/78/351305078.db2.gz	SVQRMOWLHPAGRY-UHFFFAOYSA-N	-1	0	281.268	-0.110	40	0		CBABRM
NC(=O)CC[C@H](C(=O)[O-])N1C(=O)c2ccc(O)cc2C1=O	ZINC000001718905	351305997	/nfs/dbraw/zinc/30/59/97/351305997.db2.gz	OMADFDXNAFQWOZ-SECBINFHSA-N	-1	0	292.247	-0.293	40	0		CBABRM
CCOC(=O)C(C(=O)OC)=C([O-])CCC(=O)OC	ZINC000002042643	351306928	/nfs/dbraw/zinc/30/69/28/351306928.db2.gz	VZZXYNYDLCXUIM-VIFPVBQESA-N	-1	0	260.242	-0.139	40	0		CBABRM
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000002507924	351308872	/nfs/dbraw/zinc/30/88/72/351308872.db2.gz	YBAFDPFAUTYYRW-YUMQZZPRSA-N	-1	0	260.290	-0.206	40	0	endogenous,in-man	CBABRM
COC(=O)c1ccccc1S(=O)(=O)[N-]c1nn[nH]n1	ZINC000004389091	351319263	/nfs/dbraw/zinc/31/92/63/351319263.db2.gz	LMCLUXWWRQFWBQ-UHFFFAOYSA-N	-1	0	283.269	-0.213	40	0		CBABRM
Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)[O-])CC(=O)N2	ZINC000013637545	351337659	/nfs/dbraw/zinc/33/76/59/351337659.db2.gz	GXWGPOYNLHQJAU-ZCFIWIBFSA-N	-1	0	293.283	-0.594	40	0		CBABRM
CCn1cc([C@H]2C[C@@H](C(=O)[O-])N(C)S(=O)(=O)N2)cn1	ZINC000013997864	351339151	/nfs/dbraw/zinc/33/91/51/351339151.db2.gz	ZSCZTLVRDRBUDQ-BDAKNGLRSA-N	-1	0	288.329	-0.433	40	0		CBABRM
CCn1c(=O)[nH]c(=O)c2c1NC(=O)C[C@@H]2C(=O)[O-]	ZINC000100434554	351780592	/nfs/dbraw/zinc/78/05/92/351780592.db2.gz	WKOAGSHQJGBMFP-BYPYZUCNSA-N	-1	0	253.214	-0.933	40	0		CBABRM
COCCn1c(C)cc2[nH]c(=O)n(CC(=O)[O-])c(=O)c21	ZINC000096515935	351774812	/nfs/dbraw/zinc/77/48/12/351774812.db2.gz	JXFWFVRVNMPPLS-UHFFFAOYSA-N	-1	0	281.268	-0.057	40	0		CBABRM
COCc1cc(=O)[nH]c(N2CC[C@@H](C(=O)[O-])C2)n1	ZINC000096516730	351774867	/nfs/dbraw/zinc/77/48/67/351774867.db2.gz	ITFZOYCFKHCQSE-SSDOTTSWSA-N	-1	0	253.258	-0.173	40	0		CBABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]C)s1	ZINC000225359647	352247329	/nfs/dbraw/zinc/24/73/29/352247329.db2.gz	AHVBLSCGIGLWHD-UHFFFAOYSA-N	-1	0	250.305	-0.205	40	0		CBABRM
O=C([O-])COC(=O)[C@H](Cc1ccccc1)NC(=O)CO	ZINC000247434633	352346958	/nfs/dbraw/zinc/34/69/58/352346958.db2.gz	VLSLNOKRBFUGQY-JTQLQIEISA-N	-1	0	281.264	-0.666	40	0		CBABRM
O=C([O-])c1ccc(NN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575421526	354935129	/nfs/dbraw/zinc/93/51/29/354935129.db2.gz	QZWWFRSVSRLUPX-NXEZZACHSA-N	-1	0	286.309	-0.541	40	0		CBABRM
O=C([O-])CN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421858	354935910	/nfs/dbraw/zinc/93/59/10/354935910.db2.gz	SBPROZDKNFBGJH-NWDGAFQWSA-N	-1	0	299.348	-0.269	40	0		CBABRM
O=C([O-])CCC(=O)NC[C@@]1(O)CCN(c2cnccn2)C1	ZINC000257336854	304044945	/nfs/dbraw/zinc/04/49/45/304044945.db2.gz	YQHOEFWHADRKRS-ZDUSSCGKSA-N	-1	0	294.311	-0.601	40	0		CBABRM
CO[C@@H]1O[C@@H](O)[C@@H]([N-]C(=O)C(F)(F)F)C[C@@H]1O	ZINC000004945842	372752860	/nfs/dbraw/zinc/75/28/60/372752860.db2.gz	QMQQKAKOUZFTNO-UNTFVMJOSA-N	-1	0	259.180	-0.894	40	0		CBABRM
Cc1cc(=O)[nH]c([C@H]2CN(CC(=O)[O-])CCO2)n1	ZINC000257217112	190014285	/nfs/dbraw/zinc/01/42/85/190014285.db2.gz	CXNAHKZPBRHKCN-MRVPVSSYSA-N	-1	0	253.258	-0.051	40	0		CBABRM
O=C([O-])[C@H]1[C@@H](C(=O)NN2CCOCC2)[C@H]2C=C[C@@H]1O2	ZINC000226298587	304209897	/nfs/dbraw/zinc/20/98/97/304209897.db2.gz	RSYQDTZLLQSHGK-XFWSIPNHSA-N	-1	0	268.269	-0.996	40	0		CBABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]2OCCCN2C(=O)[C@@H]13	ZINC000006645413	304210319	/nfs/dbraw/zinc/21/03/19/304210319.db2.gz	IUOYQEHMOHDDDU-DDZYSPOISA-N	-1	0	251.238	-0.401	40	0		CBABRM
O=C([O-])c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000003156362	304248676	/nfs/dbraw/zinc/24/86/76/304248676.db2.gz	HLDUHCYBUVVDOT-CHWFTXMASA-N	-1	0	269.253	-0.764	40	0		CBABRM
O=C([O-])c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000004367272	304248896	/nfs/dbraw/zinc/24/88/96/304248896.db2.gz	HLDUHCYBUVVDOT-DBIOUOCHSA-N	-1	0	269.253	-0.764	40	0		CBABRM
O=C([O-])c1cccn([C@H]2CCS(=O)(=O)C2)c1=O	ZINC000043593446	304271834	/nfs/dbraw/zinc/27/18/34/304271834.db2.gz	OAKYPFWKSOIFLM-ZETCQYMHSA-N	-1	0	257.267	-0.094	40	0		CBABRM
O=c1ccc(=O)n(-c2ccc3nnc(C(F)(F)F)n3n2)[n-]1	ZINC000000974342	296532053	/nfs/dbraw/zinc/53/20/53/296532053.db2.gz	RJIBPVMEBTUXPQ-UHFFFAOYSA-N	-1	0	298.184	-0.018	40	0		CBABRM
[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000002391137	169790777	/nfs/dbraw/zinc/79/07/77/169790777.db2.gz	NALWOULWGHTVDA-UWVGGRQHSA-N	-1	0	296.279	-0.694	40	0	endogenous,in-man	CBABRM
C[C@H](O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	ZINC000005106452	170066692	/nfs/dbraw/zinc/06/66/92/170066692.db2.gz	LLURZZQATGMQGS-RVIMLGCMSA-N	-1	0	298.291	-0.344	40	0		CBABRM
CN(C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](O)c1ccccc1	ZINC000005509123	170105863	/nfs/dbraw/zinc/10/58/63/170105863.db2.gz	PMZZXSSRVVWKEH-NXEZZACHSA-N	-1	0	288.325	-0.431	40	0		CBABRM
O=C([O-])[C@@H]1[C@@H](C(=O)NCCN2CCOCC2)[C@H]2C=C[C@@H]1O2	ZINC000005612892	170119836	/nfs/dbraw/zinc/11/98/36/170119836.db2.gz	ZRYNEBVSYYYBCZ-RHYQMDGZSA-N	-1	0	296.323	-0.911	40	0		CBABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)NCCN1CCOCC1	ZINC000005612890	170119848	/nfs/dbraw/zinc/11/98/48/170119848.db2.gz	ZRYNEBVSYYYBCZ-KXNHARMFSA-N	-1	0	296.323	-0.911	40	0		CBABRM
O=C([O-])CCCNC(=S)N[C@@H]1CCS(=O)(=O)C1	ZINC000005612913	170119857	/nfs/dbraw/zinc/11/98/57/170119857.db2.gz	UFMVTKZPFSGCEL-SSDOTTSWSA-N	-1	0	280.371	-0.498	40	0		CBABRM
NC(=O)CNC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000006575200	170214652	/nfs/dbraw/zinc/21/46/52/170214652.db2.gz	GWUWERCHPUKUMP-VIFPVBQESA-N	-1	0	265.269	-0.533	40	0		CBABRM
NS(=O)(=O)c1ccc(CN2C[C@@H](C(=O)[O-])CC2=O)cc1	ZINC000019266574	170764616	/nfs/dbraw/zinc/76/46/16/170764616.db2.gz	HRLFDRSFTODIRL-VIFPVBQESA-N	-1	0	298.320	-0.233	40	0		CBABRM
C[C@H]1NC(=O)NC2=C1C(=O)N(CCCC(=O)[O-])C2	ZINC000022115248	171353000	/nfs/dbraw/zinc/35/30/00/171353000.db2.gz	BREYRUJDSIVAKU-ZCFIWIBFSA-N	-1	0	253.258	-0.351	40	0		CBABRM
O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1F	ZINC000035598656	172287964	/nfs/dbraw/zinc/28/79/64/172287964.db2.gz	SUAQLXLQQNNFDD-UHFFFAOYSA-N	-1	0	263.246	-0.206	40	0		CBABRM
O=C([O-])c1cccn(CCN2CCOCC2)c1=O	ZINC000038540193	174146221	/nfs/dbraw/zinc/14/62/21/174146221.db2.gz	CCMAMZHIXMEGPG-UHFFFAOYSA-N	-1	0	252.270	-0.121	40	0		CBABRM
CNC(=O)Cn1nc(CC(=O)[O-])c2ccccc2c1=O	ZINC000062702145	419460312	/nfs/dbraw/zinc/46/03/12/419460312.db2.gz	GVEKCGINRNUHLM-UHFFFAOYSA-N	-1	0	275.264	-0.230	40	0		CBABRM
C[C@]1(O)CSc2nc(=O)c(CCC(=O)[O-])nn21	ZINC000216839784	262341114	/nfs/dbraw/zinc/34/11/14/262341114.db2.gz	JPGQMEXBIBODFS-VIFPVBQESA-N	-1	0	257.271	-0.574	40	0		CBABRM
CCn1cc(NC(=O)/C=C\C(=O)[O-])c(C(N)=O)n1	ZINC000036611004	288698313	/nfs/dbraw/zinc/69/83/13/288698313.db2.gz	DKXSEOHDMQFVQF-ARJAWSKDSA-N	-1	0	252.230	-0.419	40	0		CBABRM
NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O	ZINC000005368568	303247376	/nfs/dbraw/zinc/24/73/76/303247376.db2.gz	FHBPKFKTFKDXTK-BOYPTNNESA-N	-1	0	294.307	-0.264	40	0		CBABRM
COCCCN1C(=O)[C@@H](CCC(=O)[O-])NC1=S	ZINC000225783133	333182353	/nfs/dbraw/zinc/18/23/53/333182353.db2.gz	QRHNNFMAIRYTEE-SSDOTTSWSA-N	-1	0	260.315	-0.027	40	0		CBABRM
CCOC(=O)C1=NN[C@H]2C(C(=O)[O-])=CC(Cl)=NN12	ZINC000095803963	185028851	/nfs/dbraw/zinc/02/88/51/185028851.db2.gz	ZJEMNGROMIHDKU-ZCFIWIBFSA-N	-1	0	272.648	-0.329	40	0		CBABRM
NC(=O)CC[C@H](NC(=O)c1ccc(N)cc1)C(=O)[O-]	ZINC000001730554	351305942	/nfs/dbraw/zinc/30/59/42/351305942.db2.gz	ZDPIKEVTLBBVHC-VIFPVBQESA-N	-1	0	265.269	-0.283	40	0		CBABRM
[NH3+][C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000002556660	351308848	/nfs/dbraw/zinc/30/88/48/351308848.db2.gz	CIQHWLTYGMYQQR-QMMMGPOBSA-N	-1	0	261.255	-0.177	40	0	in-vitro	CBABRM
Cc1cc(C(=O)NCC(=O)NCC(=O)[O-])c(C)o1	ZINC000032148868	351379370	/nfs/dbraw/zinc/37/93/70/351379370.db2.gz	RDIIFGCKOGQNHJ-UHFFFAOYSA-N	-1	0	254.242	-0.173	40	0		CBABRM
Nc1cc(=O)n(-c2ccccc2S(=O)(=O)[O-])[nH]1	ZINC000016450274	351343992	/nfs/dbraw/zinc/34/39/92/351343992.db2.gz	FOMAQQJGKBUJFU-UHFFFAOYSA-N	-1	0	255.255	-0.058	40	0		CBABRM
O=C([O-])[C@H]1CCN(S(=O)(=O)c2ccc[nH]c2=O)C1	ZINC000096516509	351775190	/nfs/dbraw/zinc/77/51/90/351775190.db2.gz	BSRYWLCBFMFKJH-ZETCQYMHSA-N	-1	0	272.282	-0.530	40	0		CBABRM
CCn1cnc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])C2)c1	ZINC000092890151	351753684	/nfs/dbraw/zinc/75/36/84/351753684.db2.gz	QOSNGCOQRURSHO-MRVPVSSYSA-N	-1	0	273.314	-0.002	40	0		CBABRM
CC(C)(C)OC(=O)[C@H](N)C(=O)N1CCC(C(=O)[O-])CC1	ZINC000096028491	351772327	/nfs/dbraw/zinc/77/23/27/351772327.db2.gz	RXIRGOYKISQCDW-SECBINFHSA-N	-1	0	286.328	-0.021	40	0		CBABRM
O=C([O-])[C@H]1[C@@H](C(=O)NCCN2CCOCC2)[C@H]2C=C[C@@H]1O2	ZINC000225721224	352249166	/nfs/dbraw/zinc/24/91/66/352249166.db2.gz	ZRYNEBVSYYYBCZ-NOOOWODRSA-N	-1	0	296.323	-0.911	40	0		CBABRM
Cc1cc(C(=O)[O-])ccc1S(=O)(=O)N(C)CC(N)=O	ZINC000273683208	192261042	/nfs/dbraw/zinc/26/10/42/192261042.db2.gz	KZMZILJCXMTJFD-UHFFFAOYSA-N	-1	0	286.309	-0.201	40	0		CBABRM
O=C([O-])[C@@H]1[C@H]2C[C@@H]3[C@H](OC(=O)[C@H]13)[C@H]2N1C(=O)CCC1=O	ZINC000004974670	304162418	/nfs/dbraw/zinc/16/24/18/304162418.db2.gz	YJPMBTHSNPTICB-XSWOVQQNSA-N	-1	0	279.248	-0.604	40	0		CBABRM
Cc1nn2c([n-]1)nc(CSc1nnnn1C)cc2=O	ZINC000100069658	220200026	/nfs/dbraw/zinc/20/00/26/220200026.db2.gz	GXNDCUIDWBTURA-UHFFFAOYSA-N	-1	0	278.301	-0.458	40	0		CBABRM
O=C([O-])[C@H]1CN(C/C=C\[P@](=O)([O-])O)CC[NH2+]1	ZINC000072186813	304198302	/nfs/dbraw/zinc/19/83/02/304198302.db2.gz	VZXMZMJSGLFKQI-XZVAZARWSA-N	-1	0	250.191	-0.964	40	0		CBABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@]3(O2)[C@H]2OCCCN2C(=O)[C@@H]13	ZINC000006645412	304210376	/nfs/dbraw/zinc/21/03/76/304210376.db2.gz	IUOYQEHMOHDDDU-JRCOPKIYSA-N	-1	0	251.238	-0.401	40	0		CBABRM
COCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O	ZINC000002107305	292354969	/nfs/dbraw/zinc/35/49/69/292354969.db2.gz	GMXUANDJYZKPIU-WTBMIXGQSA-N	-1	0	267.281	-0.111	40	0		CBABRM
CCS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCC(=O)[O-]	ZINC000072265567	176352077	/nfs/dbraw/zinc/35/20/77/176352077.db2.gz	QHUUKQYRUOPUOJ-SECBINFHSA-N	-1	0	292.357	-0.219	40	0		CBABRM
C[C@@](NC(=O)Cn1cnnn1)(C(=O)[O-])c1ccccc1	ZINC000052878678	544421695	/nfs/dbraw/zinc/42/16/95/544421695.db2.gz	GNNIORRJYLHFKP-LBPRGKRZSA-N	-1	0	275.268	-0.211	40	0		CBABRM
C[C@@H]1CCCN(C(=O)CS(=O)(=O)CC(=O)[O-])C1	ZINC000096509665	419472252	/nfs/dbraw/zinc/47/22/52/419472252.db2.gz	IEBIEOGWYFACCG-MRVPVSSYSA-N	-1	0	263.315	-0.256	40	0		CBABRM
CN1CCN(C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000005248194	290028095	/nfs/dbraw/zinc/02/80/95/290028095.db2.gz	SLKUSNFTDNBOIZ-RCWTZXSCSA-N	-1	0	266.297	-0.585	40	0		CBABRM
Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)[O-])CC(=O)N2	ZINC000013637548	303503865	/nfs/dbraw/zinc/50/38/65/303503865.db2.gz	GXWGPOYNLHQJAU-LURJTMIESA-N	-1	0	293.283	-0.594	40	0		CBABRM
O=C([O-])[C@H]1CS(=O)(=O)[C@H](C(F)F)CC(=O)N1	ZINC000225806572	333182498	/nfs/dbraw/zinc/18/24/98/333182498.db2.gz	UEQBGTQHFZHXIY-DMTCNVIQSA-N	-1	0	257.214	-0.992	40	0		CBABRM
Cc1nc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])cn1C	ZINC000050253059	527008697	/nfs/dbraw/zinc/00/86/97/527008697.db2.gz	ZUAPTCVOHGNQSH-QMMMGPOBSA-N	-1	0	273.314	-0.034	40	0		CBABRM
CC(C)(C)CC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000067896212	290808754	/nfs/dbraw/zinc/80/87/54/290808754.db2.gz	YAUTVRQEBXZGQT-QMMMGPOBSA-N	-1	0	297.311	-0.458	40	0	biogenic,in-vitro	CBABRM
CCc1cc(=O)n2nc(N3CC[C@@H](C(=O)[O-])C3)[nH]c2n1	ZINC000110755413	186320137	/nfs/dbraw/zinc/32/01/37/186320137.db2.gz	GBNYONYVOHXZEB-SSDOTTSWSA-N	-1	0	277.284	-0.109	40	0		CBABRM
CCOC(=O)[C@@](C)(CC)Nc1n[nH]c(=O)[n-]c1=O	ZINC000000264343	351300315	/nfs/dbraw/zinc/30/03/15/351300315.db2.gz	NCJAXFJTHHYDCT-SNVBAGLBSA-N	-1	0	256.262	-0.398	40	0		CBABRM
Cn1nnnc1N(N=c1[n-]nnn1C)C1C=CCC=C1	ZINC000001564261	351303675	/nfs/dbraw/zinc/30/36/75/351303675.db2.gz	SOPIJHDQPILZQN-UHFFFAOYSA-N	-1	0	274.292	-0.548	40	0		CBABRM
Cn1c2noc(CCCC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000001567544	351304114	/nfs/dbraw/zinc/30/41/14/351304114.db2.gz	JWBHJSIJOWUHRR-UHFFFAOYSA-N	-1	0	267.241	-0.368	40	0		CBABRM
C[C@H](O)[C@@H](NC(=O)Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001728071	351305538	/nfs/dbraw/zinc/30/55/38/351305538.db2.gz	LRLURXLUACWPAF-CRCLSJGQSA-N	-1	0	280.244	-0.692	40	0		CBABRM
O=C([O-])[C@@H]1CCCN(S(=O)(=O)c2ccc[nH]c2=O)C1	ZINC000096516498	351775089	/nfs/dbraw/zinc/77/50/89/351775089.db2.gz	QEGNFQFRKMRLOF-MRVPVSSYSA-N	-1	0	286.309	-0.140	40	0		CBABRM
C[C@@H]1CCO[C@H]2Cn3cc(C(=O)[O-])c(=O)c(O)c3C(=O)N12	ZINC000113072889	351811814	/nfs/dbraw/zinc/81/18/14/351811814.db2.gz	KVXRWTBFPVMIGC-SVRRBLITSA-N	-1	0	294.263	-0.157	40	0		CBABRM
O=C([O-])c1cnc(NCCCN2CCOCC2)[nH]c1=O	ZINC000137459727	351922628	/nfs/dbraw/zinc/92/26/28/351922628.db2.gz	FJGORHWTXULVSB-UHFFFAOYSA-N	-1	0	282.300	-0.398	40	0		CBABRM
Cc1nc2c(nc1C(=O)[O-])c(=O)n(C)c(=O)n2C	ZINC000169661990	351996337	/nfs/dbraw/zinc/99/63/37/351996337.db2.gz	CVEKZDOGPJQWDN-UHFFFAOYSA-N	-1	0	250.214	-0.966	40	0		CBABRM
CCn1c(=O)[nH]c(C(=O)[O-])c(CN2CCOCC2)c1=O	ZINC000222651997	352241894	/nfs/dbraw/zinc/24/18/94/352241894.db2.gz	WRHRQKQISWGJGT-UHFFFAOYSA-N	-1	0	283.284	-0.913	40	0		CBABRM
O=C([O-])[C@H]1[C@@H](C(=O)NC[C@@H]2CCCO2)[C@H]2C=C[C@@H]1O2	ZINC000225675343	352249375	/nfs/dbraw/zinc/24/93/75/352249375.db2.gz	WTXGQSXRJUJEMT-HPENLJRUSA-N	-1	0	267.281	-0.064	40	0		CBABRM
O=C([O-])COC(=O)[C@@H](Cc1ccccc1)NC(=O)CO	ZINC000247434640	352347417	/nfs/dbraw/zinc/34/74/17/352347417.db2.gz	VLSLNOKRBFUGQY-SNVBAGLBSA-N	-1	0	281.264	-0.666	40	0		CBABRM
O=C1[N-]OC[C@H]1n1c2c(c(=S)[nH]c1=O)CCC2	ZINC000409430615	353927815	/nfs/dbraw/zinc/92/78/15/353927815.db2.gz	MSEHYTNHMJPITA-SSDOTTSWSA-N	-1	0	253.283	-0.377	40	0		CBABRM
O=C([O-])c1ccc(NN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575421534	354935065	/nfs/dbraw/zinc/93/50/65/354935065.db2.gz	QZWWFRSVSRLUPX-UWVGGRQHSA-N	-1	0	286.309	-0.541	40	0		CBABRM
C[C@@H](O)N(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])[C@H](C)O	ZINC000584577614	355032024	/nfs/dbraw/zinc/03/20/24/355032024.db2.gz	SEPMLXIOOAVSEU-YIZRAAEISA-N	-1	0	292.332	-0.057	40	0		CBABRM
O=C([O-])CCC(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1	ZINC000257273118	304044685	/nfs/dbraw/zinc/04/46/85/304044685.db2.gz	NFILAZKLOOOASN-CABZTGNLSA-N	-1	0	257.286	-0.006	40	0		CBABRM
O=C([O-])[C@@H]1[C@H]2C(=O)N3CCCO[C@H]3[C@@]23C=C[C@@H]1O3	ZINC000245204891	304159956	/nfs/dbraw/zinc/15/99/56/304159956.db2.gz	IUOYQEHMOHDDDU-HSGHIRBMSA-N	-1	0	251.238	-0.401	40	0		CBABRM
O=C([O-])[C@H]1CCN(Cc2oc(CO)cc(=O)c2O)C1	ZINC000005015112	170055769	/nfs/dbraw/zinc/05/57/69/170055769.db2.gz	RFRLLLYAWDZXLD-ZETCQYMHSA-N	-1	0	269.253	-0.256	40	0	in-vitro	CBABRM
O=C([O-])[C@@H]1[C@@H](C(=O)NN2CCOCC2)[C@H]2C=C[C@@H]1O2	ZINC000005382637	170092559	/nfs/dbraw/zinc/09/25/59/170092559.db2.gz	RSYQDTZLLQSHGK-KATARQTJSA-N	-1	0	268.269	-0.996	40	0		CBABRM
C[C@]1(NC(=S)NCC(=O)[O-])CCS(=O)(=O)C1	ZINC000005677084	170127149	/nfs/dbraw/zinc/12/71/49/170127149.db2.gz	DDKFINOJNRFJDR-QMMMGPOBSA-N	-1	0	266.344	-0.888	40	0		CBABRM
C[C@]1(NC(=S)NCCCC(=O)[O-])CCS(=O)(=O)C1	ZINC000005677086	170127302	/nfs/dbraw/zinc/12/73/02/170127302.db2.gz	XGVDIBXABURHJJ-JTQLQIEISA-N	-1	0	294.398	-0.108	40	0		CBABRM
CCn1cc([C@H]2C[C@H](C(=O)[O-])N(C)S(=O)(=O)N2)cn1	ZINC000013997870	170615355	/nfs/dbraw/zinc/61/53/55/170615355.db2.gz	ZSCZTLVRDRBUDQ-RKDXNWHRSA-N	-1	0	288.329	-0.433	40	0		CBABRM
Nc1cc(=O)n(-c2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000016428032	170697016	/nfs/dbraw/zinc/69/70/16/170697016.db2.gz	LYLPTGBYMDITGN-UHFFFAOYSA-N	-1	0	255.255	-0.058	40	0		CBABRM
CCS(=O)(=O)N(C)Cc1ncc(C(=O)[O-])c(=O)[nH]1	ZINC000020134295	171022155	/nfs/dbraw/zinc/02/21/55/171022155.db2.gz	YVDLXNJECJHKJK-UHFFFAOYSA-N	-1	0	275.286	-0.750	40	0		CBABRM
NC(=O)C[C@@H](NC(=O)Cc1ccc(O)cc1O)C(=O)[O-]	ZINC000044672324	175226438	/nfs/dbraw/zinc/22/64/38/175226438.db2.gz	XWUFTPIDMLSXES-MRVPVSSYSA-N	-1	0	282.252	-0.915	40	0		CBABRM
CCCCn1nnc(N2C[C@H](C(=O)[O-])CC2=O)n1	ZINC000045888012	175385150	/nfs/dbraw/zinc/38/51/50/175385150.db2.gz	MNFQTFKDEMTZOA-SSDOTTSWSA-N	-1	0	253.262	-0.089	40	0		CBABRM
CCCCn1nnc(N2C[C@@H](C(=O)[O-])CC2=O)n1	ZINC000045888016	175385339	/nfs/dbraw/zinc/38/53/39/175385339.db2.gz	MNFQTFKDEMTZOA-ZETCQYMHSA-N	-1	0	253.262	-0.089	40	0		CBABRM
O=C([O-])CN1N=C(C(=O)N2CCCC2)CCC1=O	ZINC000096515998	419473610	/nfs/dbraw/zinc/47/36/10/419473610.db2.gz	IQVMPDUAJNNPHI-UHFFFAOYSA-N	-1	0	253.258	-0.328	40	0		CBABRM
Cc1noc(-c2ccc3nn(CC(=O)[O-])c(=O)n3c2)n1	ZINC000096516048	419473927	/nfs/dbraw/zinc/47/39/27/419473927.db2.gz	ZTJMVVMMBSBKDV-UHFFFAOYSA-N	-1	0	275.224	-0.061	40	0		CBABRM
CCN(CC)C(=O)C1=NN(CC(=O)[O-])C(=O)CC1	ZINC000096515999	419475249	/nfs/dbraw/zinc/47/52/49/419475249.db2.gz	GAARBJSTHFATIP-UHFFFAOYSA-N	-1	0	255.274	-0.082	40	0		CBABRM
O=C([O-])c1cc(-c2cc3n(n2)C[C@@H](O)CO3)[nH]n1	ZINC000685937090	545083024	/nfs/dbraw/zinc/08/30/24/545083024.db2.gz	ALQHKLYRGKZJIK-RXMQYKEDSA-N	-1	0	250.214	-0.275	40	0		CBABRM
CC1(C)O[C@H]2O[C@@H](CO)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2O1	ZINC000004983964	281419388	/nfs/dbraw/zinc/41/93/88/281419388.db2.gz	KQVNKVHOTHUJCR-BNHYGAARSA-N	-1	0	285.218	-0.098	40	0		CBABRM
CC1(C)O[C@H]2O[C@@H](CO)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2O1	ZINC000004983963	281419549	/nfs/dbraw/zinc/41/95/49/281419549.db2.gz	KQVNKVHOTHUJCR-BDVNFPICSA-N	-1	0	285.218	-0.098	40	0		CBABRM
NC(=O)[C@@]12C(=O)NC(=O)[C@]1(C(=O)[O-])[C@@H]2C1CCCCC1	ZINC000004974551	303322361	/nfs/dbraw/zinc/32/23/61/303322361.db2.gz	BDGMUICHVBHGCB-RDZIJCNDSA-N	-1	0	280.280	-0.604	40	0		CBABRM
O=c1[n-]c(CCN2C(=O)c3ccccc3C2=O)n[nH]1	ZINC000095532194	185004737	/nfs/dbraw/zinc/00/47/37/185004737.db2.gz	NITKYZMYSVISIA-UHFFFAOYSA-N	-1	0	258.237	-0.063	40	0		CBABRM
O=C([O-])c1cn(CC(=O)N2CCSCC2)nn1	ZINC000090715553	180029602	/nfs/dbraw/zinc/02/96/02/180029602.db2.gz	XAGOMEKVBRJGEO-UHFFFAOYSA-N	-1	0	256.287	-0.448	40	0		CBABRM
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001579638	351304058	/nfs/dbraw/zinc/30/40/58/351304058.db2.gz	HWMGTNOVUDIKRE-UWVGGRQHSA-N	-1	0	280.280	-0.400	40	0	endogenous,in-man	CBABRM
O=C(CNC(=O)c1ccccc1)NCS(=O)(=O)[O-]	ZINC000001594197	351305171	/nfs/dbraw/zinc/30/51/71/351305171.db2.gz	NKEOVFFTANHUNM-UHFFFAOYSA-N	-1	0	272.282	-0.622	40	0		CBABRM
NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)c2ccc(O)cc2C1=O	ZINC000002036484	351306729	/nfs/dbraw/zinc/30/67/29/351306729.db2.gz	OMADFDXNAFQWOZ-VIFPVBQESA-N	-1	0	292.247	-0.293	40	0		CBABRM
CC(=O)Oc1ccccc1C(=O)NCC(=O)NCC(=O)[O-]	ZINC000002689482	351310531	/nfs/dbraw/zinc/31/05/31/351310531.db2.gz	DXUNGTQXZCUCKQ-UHFFFAOYSA-N	-1	0	294.263	-0.458	40	0		CBABRM
Nc1nc2nc(I)[n-]c2c(=O)[nH]1	ZINC000004878369	351322852	/nfs/dbraw/zinc/32/28/52/351322852.db2.gz	SXGFECRAKVVEJT-UHFFFAOYSA-N	-1	0	277.025	-0.167	40	0	in-vivo	CBABRM
NC(=O)C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000016491484	351344594	/nfs/dbraw/zinc/34/45/94/351344594.db2.gz	OHXNRHYFNANGEC-MRVPVSSYSA-N	-1	0	272.282	-0.707	40	0		CBABRM
Cn1cc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)ccc1=O	ZINC000019746429	351352460	/nfs/dbraw/zinc/35/24/60/351352460.db2.gz	BBSMAHJRSOHMBY-SECBINFHSA-N	-1	0	266.253	-0.689	40	0		CBABRM
CCn1c2c(c(=O)n(C)c1=O)[C@@H](C(=O)[O-])CC(=O)N2	ZINC000020214921	351353465	/nfs/dbraw/zinc/35/34/65/351353465.db2.gz	ZSESBLVZMQORIM-YFKPBYRVSA-N	-1	0	267.241	-0.923	40	0		CBABRM
O=C([O-])[C@H](Cn1cc(F)c(=O)[nH]c1=O)NC(=O)C1CCC1	ZINC000067896170	351612985	/nfs/dbraw/zinc/61/29/85/351612985.db2.gz	RKBMQCZTSQYRTA-QMMMGPOBSA-N	-1	0	299.258	-0.955	40	0	biogenic,in-vitro	CBABRM
Cc1c(OCC(=O)N2CCOCC2)[nH]nc1C(=O)[O-]	ZINC000072209334	351645894	/nfs/dbraw/zinc/64/58/94/351645894.db2.gz	PVEVLQJLEFDGDH-UHFFFAOYSA-N	-1	0	269.257	-0.346	40	0		CBABRM
NS(=O)(=O)c1ccc(CNC(=O)/C=C\C(=O)[O-])cc1	ZINC000104147334	351789443	/nfs/dbraw/zinc/78/94/43/351789443.db2.gz	CCHMVNLKSDXQAV-WAYWQWQTSA-N	-1	0	284.293	-0.409	40	0		CBABRM
CS(=O)(=O)N1CCCC[C@@H]1Cn1cc(C(=O)[O-])nn1	ZINC000095619007	351771932	/nfs/dbraw/zinc/77/19/32/351771932.db2.gz	REAKCQUGZLGOMF-MRVPVSSYSA-N	-1	0	288.329	-0.210	40	0		CBABRM
NC(=O)C1CCN(Cc2ncc(C(=O)[O-])cn2)CC1	ZINC000217344439	352232327	/nfs/dbraw/zinc/23/23/27/352232327.db2.gz	ZCAHXJCLLHTMQN-UHFFFAOYSA-N	-1	0	264.285	-0.128	40	0		CBABRM
CCC(=O)N(CCC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000217345293	352232626	/nfs/dbraw/zinc/23/26/26/352232626.db2.gz	WUYSJCVOAWGPMX-QMMMGPOBSA-N	-1	0	263.315	-0.113	40	0		CBABRM
CCn1ccc(C(=O)N2CCO[C@H](C(=O)[O-])C2)n1	ZINC000205673994	372865346	/nfs/dbraw/zinc/86/53/46/372865346.db2.gz	MNGHRSGTQLVIFJ-VIFPVBQESA-N	-1	0	253.258	-0.171	40	0		CBABRM
O=C([O-])CCC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	ZINC000257309022	190031417	/nfs/dbraw/zinc/03/14/17/190031417.db2.gz	TZFXQSOFIZYUDC-ZDUSSCGKSA-N	-1	0	294.311	-0.601	40	0		CBABRM
COCCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O	ZINC000005958114	292355006	/nfs/dbraw/zinc/35/50/06/292355006.db2.gz	GMXUANDJYZKPIU-YVNDNENWSA-N	-1	0	267.281	-0.111	40	0		CBABRM
O=c1[nH]cc(S(=O)(=O)[N-]c2nccs2)c(=O)[nH]1	ZINC000005329138	170086367	/nfs/dbraw/zinc/08/63/67/170086367.db2.gz	PPDCVSHRJYNECO-UHFFFAOYSA-N	-1	0	274.283	-0.680	40	0		CBABRM
CN(C)S(=O)(=O)N[C@H](C(=O)[O-])[C@H](O)c1ccccc1	ZINC000005509110	170105843	/nfs/dbraw/zinc/10/58/43/170105843.db2.gz	PMZZXSSRVVWKEH-VHSXEESVSA-N	-1	0	288.325	-0.431	40	0		CBABRM
NS(=O)(=O)c1ccc(CNC(=O)CCC(=O)[O-])cc1	ZINC000005569665	170114566	/nfs/dbraw/zinc/11/45/66/170114566.db2.gz	ZKMJGUIRDKZANS-UHFFFAOYSA-N	-1	0	286.309	-0.185	40	0		CBABRM
CCOC(=O)C[C@@H](C(=O)OCC)S(=O)(=O)[O-]	ZINC000005855648	170147294	/nfs/dbraw/zinc/14/72/94/170147294.db2.gz	LZSHYKPUQCQJOP-LURJTMIESA-N	-1	0	254.260	-0.241	40	0		CBABRM
CNC(=O)c1cc(S(=O)(=O)NCC(=O)[O-])c(C)s1	ZINC000006680007	170225741	/nfs/dbraw/zinc/22/57/41/170225741.db2.gz	KKMCSKOSQDZXKO-UHFFFAOYSA-N	-1	0	292.338	-0.221	40	0		CBABRM
NC(=O)COc1ccc(N2C[C@H](C(=O)[O-])CC2=O)cc1	ZINC000008732552	170351712	/nfs/dbraw/zinc/35/17/12/170351712.db2.gz	GHWAJSJDLRAVMH-MRVPVSSYSA-N	-1	0	278.264	-0.012	40	0		CBABRM
O=C([O-])c1ccc(F)c(S(=O)(=O)NCCO)c1	ZINC000035598657	172287653	/nfs/dbraw/zinc/28/76/53/172287653.db2.gz	ICFRGBCRJZTBFI-UHFFFAOYSA-N	-1	0	263.246	-0.206	40	0		CBABRM
CCC(CC)C(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000067896211	175800490	/nfs/dbraw/zinc/80/04/90/175800490.db2.gz	ZKIGFBJWRQGNMC-VIFPVBQESA-N	-1	0	297.311	-0.458	40	0	biogenic,in-vitro	CBABRM
NC(=O)c1nn(CC(=O)[O-])cc1I	ZINC000072339356	176371448	/nfs/dbraw/zinc/37/14/48/176371448.db2.gz	VZIPYILPEQRIMI-UHFFFAOYSA-N	-1	0	295.036	-0.329	40	0		CBABRM
[NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027731561	544418134	/nfs/dbraw/zinc/41/81/34/544418134.db2.gz	NALWOULWGHTVDA-ZJUUUORDSA-N	-1	0	296.279	-0.694	40	0	endogenous,in-man	CBABRM
COCc1cc(=O)n(C)c(N2CC[C@@H](C(=O)[O-])C2)n1	ZINC000096516816	419476342	/nfs/dbraw/zinc/47/63/42/419476342.db2.gz	ZROFGDZTCJXPLK-MRVPVSSYSA-N	-1	0	267.285	-0.162	40	0		CBABRM
COC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@H](C)C(=O)[O-])C1	ZINC000096295905	419476613	/nfs/dbraw/zinc/47/66/13/419476613.db2.gz	QEIITRXHOIHGMT-WOPDXLMNSA-N	-1	0	260.242	-0.930	40	0	biogenic,in-vitro	CBABRM
C[C@H]1CN(C(=O)CS(=O)(=O)CC(=O)[O-])C[C@H](C)O1	ZINC000096509670	419473102	/nfs/dbraw/zinc/47/31/02/419473102.db2.gz	WRXXVVZQXNMCML-YUMQZZPRSA-N	-1	0	279.314	-0.878	40	0		CBABRM
C[C@@H]1CCCCN1C(=O)CS(=O)(=O)CC(=O)[O-]	ZINC000096509663	419473448	/nfs/dbraw/zinc/47/34/48/419473448.db2.gz	NPTLCVQQSVQNNX-MRVPVSSYSA-N	-1	0	263.315	-0.113	40	0		CBABRM
CN1CCN(C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000005248193	290023632	/nfs/dbraw/zinc/02/36/32/290023632.db2.gz	SLKUSNFTDNBOIZ-YTWAJWBKSA-N	-1	0	266.297	-0.585	40	0		CBABRM
CN(C)S(=O)(=O)CCn1cccc(C(=O)[O-])c1=O	ZINC000225792016	333182333	/nfs/dbraw/zinc/18/23/33/333182333.db2.gz	FFYCSSJBRQTUNH-UHFFFAOYSA-N	-1	0	274.298	-0.562	40	0		CBABRM
CC(C)NS(=O)(=O)CCn1cccc(C(=O)[O-])c1=O	ZINC000225792322	333182674	/nfs/dbraw/zinc/18/26/74/333182674.db2.gz	ZADFEGXDHPIYSR-UHFFFAOYSA-N	-1	0	288.325	-0.126	40	0		CBABRM
CCOC(=O)C1=NN[C@@H]2C(C(=O)[O-])=CC(Cl)=NN12	ZINC000095803964	185029114	/nfs/dbraw/zinc/02/91/14/185029114.db2.gz	ZJEMNGROMIHDKU-LURJTMIESA-N	-1	0	272.648	-0.329	40	0		CBABRM
CCc1cc(=O)n2nc(N3CC[C@H](C(=O)[O-])C3)[nH]c2n1	ZINC000110755409	186320022	/nfs/dbraw/zinc/32/00/22/186320022.db2.gz	GBNYONYVOHXZEB-ZETCQYMHSA-N	-1	0	277.284	-0.109	40	0		CBABRM
Cn1cc(C(=O)[O-])c(C(=O)NN2CCOCC2)n1	ZINC000012397397	351334109	/nfs/dbraw/zinc/33/41/09/351334109.db2.gz	TWLFPIWHYMLOBV-UHFFFAOYSA-N	-1	0	254.246	-0.905	40	0		CBABRM
O=CN[C@]12C(=O)NC(=O)[C@@]1(C(=O)[O-])C21CCCCC1	ZINC000001638549	351304887	/nfs/dbraw/zinc/30/48/87/351304887.db2.gz	FVSJLNMNGGWTOQ-NEPJUHHUSA-N	-1	0	266.253	-0.837	40	0		CBABRM
COP(=O)(OC)Oc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000001680554	351305872	/nfs/dbraw/zinc/30/58/72/351305872.db2.gz	HVRCJMKUAYWIKC-UHFFFAOYSA-N	-1	0	252.119	-0.862	40	0		CBABRM
COc1cc(C(=O)NCC(=O)NCC(=O)[O-])ccc1O	ZINC000002689475	351310242	/nfs/dbraw/zinc/31/02/42/351310242.db2.gz	IMMBBYGNPLYINH-UHFFFAOYSA-N	-1	0	282.252	-0.669	40	0		CBABRM
Nc1nonc1C(=O)n1[n-]c(=O)c2ccccc2c1=O	ZINC000015012196	351340718	/nfs/dbraw/zinc/34/07/18/351340718.db2.gz	VYSVJPILAGSJEW-UHFFFAOYSA-N	-1	0	273.208	-0.657	40	0		CBABRM
NC(=O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000016491488	351343890	/nfs/dbraw/zinc/34/38/90/351343890.db2.gz	OHXNRHYFNANGEC-QMMMGPOBSA-N	-1	0	272.282	-0.707	40	0		CBABRM
O=c1[n-]c(=O)c(S(=O)(=O)c2ccccc2)n[nH]1	ZINC000017020199	351345396	/nfs/dbraw/zinc/34/53/96/351345396.db2.gz	QBNDEOUZNCMKQQ-UHFFFAOYSA-N	-1	0	253.239	-0.297	40	0		CBABRM
O=C([O-])c1cc(OCC(=O)N2CCOCC2)[nH]n1	ZINC000072209329	351646031	/nfs/dbraw/zinc/64/60/31/351646031.db2.gz	RPXAPRHNZYAHPO-UHFFFAOYSA-N	-1	0	255.230	-0.655	40	0		CBABRM
CCS(=O)(=O)N1CCCC[C@@H]1C(=O)N[C@H](C)C(=O)[O-]	ZINC000245204505	352318329	/nfs/dbraw/zinc/31/83/29/352318329.db2.gz	CJWSSJWFWPXUAE-RKDXNWHRSA-N	-1	0	292.357	-0.220	40	0		CBABRM
Cn1cc(C(=O)[O-])c(=O)n(CC(F)(F)F)c1=O	ZINC000409439769	353927420	/nfs/dbraw/zinc/92/74/20/353927420.db2.gz	IJGQYZLHEHFPIZ-UHFFFAOYSA-N	-1	0	252.148	-0.193	40	0		CBABRM
O=C([O-])CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@@]1=O	ZINC000005192442	304048293	/nfs/dbraw/zinc/04/82/93/304048293.db2.gz	KCSKCIQYNAOBNQ-OKPRWBIXSA-N	-1	0	260.315	-0.188	40	0	in-vitro,metabolite	CBABRM
O=C([O-])[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]2OCCCN2C(=O)[C@@H]13	ZINC000005816956	304156251	/nfs/dbraw/zinc/15/62/51/304156251.db2.gz	IUOYQEHMOHDDDU-RJLRGDRFSA-N	-1	0	251.238	-0.401	40	0		CBABRM
O=C([O-])[C@@H]1[C@H]2C(=O)N3CCCO[C@@H]3[C@@]23C=C[C@@H]1O3	ZINC000015919769	304159945	/nfs/dbraw/zinc/15/99/45/304159945.db2.gz	IUOYQEHMOHDDDU-JFIPXVDISA-N	-1	0	251.238	-0.401	40	0		CBABRM
Cc1cc(=O)[nH]c([C@@H]2CN(CC(=O)[O-])CCO2)n1	ZINC000257217113	190013630	/nfs/dbraw/zinc/01/36/30/190013630.db2.gz	CXNAHKZPBRHKCN-QMMMGPOBSA-N	-1	0	253.258	-0.051	40	0		CBABRM
CNc1cc(-c2ccncc2)nc(NCC(=O)[O-])n1	ZINC000329064482	220331917	/nfs/dbraw/zinc/33/19/17/220331917.db2.gz	XKHUUAGYYUSUJC-UHFFFAOYSA-N	-1	0	259.269	-0.079	40	0		CBABRM
O=C([O-])C[C@H]([NH2+]C[C@@H](O)COc1ccccc1)C(=O)[O-]	ZINC000005604084	260018615	/nfs/dbraw/zinc/01/86/15/260018615.db2.gz	IYOBRPYAMVJOPX-KOLCDFICSA-N	-1	0	283.280	-0.056	40	0		CBABRM
O=C([O-])c1cn(CC(=O)NCC(F)(F)F)nn1	ZINC000050213028	256724233	/nfs/dbraw/zinc/72/42/33/256724233.db2.gz	FVVNTGNDFXOSDY-UHFFFAOYSA-N	-1	0	252.152	-0.345	40	0		CBABRM
CC(C)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)[O-]	ZINC000096306681	256839632	/nfs/dbraw/zinc/83/96/32/256839632.db2.gz	QJKKUSUAVGGTHC-UHFFFAOYSA-N	-1	0	295.299	-0.424	40	0		CBABRM
C[C@@H](O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	ZINC000005106450	170066665	/nfs/dbraw/zinc/06/66/65/170066665.db2.gz	LLURZZQATGMQGS-OSHGMZADSA-N	-1	0	298.291	-0.344	40	0		CBABRM
C[C@H](O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	ZINC000005106448	170066780	/nfs/dbraw/zinc/06/67/80/170066780.db2.gz	LLURZZQATGMQGS-ICYVHAGMSA-N	-1	0	298.291	-0.344	40	0		CBABRM
Cc1csc([N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)n1	ZINC000005329140	170086322	/nfs/dbraw/zinc/08/63/22/170086322.db2.gz	HJMLBFUWPFZFQM-UHFFFAOYSA-N	-1	0	288.310	-0.371	40	0		CBABRM
C[C@](NC(=O)Cn1cnnn1)(C(=O)[O-])c1ccccc1	ZINC000052878676	544421378	/nfs/dbraw/zinc/42/13/78/544421378.db2.gz	GNNIORRJYLHFKP-GFCCVEGCSA-N	-1	0	275.268	-0.211	40	0		CBABRM
O=C([O-])CNS(=O)(=O)c1cccc2nonc21	ZINC000096529738	419472041	/nfs/dbraw/zinc/47/20/41/419472041.db2.gz	WAWICIZRFACQHG-UHFFFAOYSA-N	-1	0	257.227	-0.414	40	0		CBABRM
COC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C)C(=O)[O-])C1	ZINC000096295903	419472507	/nfs/dbraw/zinc/47/25/07/419472507.db2.gz	QEIITRXHOIHGMT-ZITKLIBNSA-N	-1	0	260.242	-0.930	40	0	biogenic,in-vitro	CBABRM
O=C([O-])c1nnn2c1C(=O)N(C[C@@H]1CCCO1)CC2	ZINC000096517152	419472992	/nfs/dbraw/zinc/47/29/92/419472992.db2.gz	PDOGSSNAYPXIPP-ZETCQYMHSA-N	-1	0	266.257	-0.389	40	0		CBABRM
COCc1cc(=O)n(C)c(N2CC[C@H](C(=O)[O-])C2)n1	ZINC000096516815	419474456	/nfs/dbraw/zinc/47/44/56/419474456.db2.gz	ZROFGDZTCJXPLK-QMMMGPOBSA-N	-1	0	267.285	-0.162	40	0		CBABRM
C[C@@H]1CN(C(=O)CS(=O)(=O)CC(=O)[O-])C[C@@H](C)O1	ZINC000096509671	419475497	/nfs/dbraw/zinc/47/54/97/419475497.db2.gz	WRXXVVZQXNMCML-HTQZYQBOSA-N	-1	0	279.314	-0.878	40	0		CBABRM
O=C([O-])CN1CC[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C1=O	ZINC000663220121	419830029	/nfs/dbraw/zinc/83/00/29/419830029.db2.gz	NSBQEMNZBBZACV-ZCFIWIBFSA-N	-1	0	287.659	-0.540	40	0		CBABRM
CSCC[C@@H](C(=O)[O-])N1C(=O)N[C@H]2NC(=O)N[C@@H]21	ZINC000013424785	295599462	/nfs/dbraw/zinc/59/94/62/295599462.db2.gz	ZIJZHICDZSWHSK-KVQBGUIXSA-N	-1	0	274.302	-0.817	40	0		CBABRM
Cc1c([C@@H]2C[C@@H](C(=O)[O-])N(C)S(=O)(=O)N2)cnn1C	ZINC000013997858	300996188	/nfs/dbraw/zinc/99/61/88/300996188.db2.gz	RONGMSYBKRMTSR-IUCAKERBSA-N	-1	0	288.329	-0.607	40	0		CBABRM
Cc1cc(=O)[nH]c(-n2[n-]c(=O)c3cccnc3c2=O)n1	ZINC000016283998	301371279	/nfs/dbraw/zinc/37/12/79/301371279.db2.gz	IACLBEGXZRSLEL-UHFFFAOYSA-N	-1	0	271.236	-0.122	40	0		CBABRM
N=c1nc(N)nc(N)n1-c1ccc(S(=O)(=O)[O-])cc1	ZINC000016889991	303234261	/nfs/dbraw/zinc/23/42/61/303234261.db2.gz	KGZCBEWLNZNHNS-UHFFFAOYSA-N	-1	0	282.285	-0.842	40	0		CBABRM
NS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCOCC1	ZINC000217404634	303442944	/nfs/dbraw/zinc/44/29/44/303442944.db2.gz	UHJHSBPJJBQQKS-UHFFFAOYSA-N	-1	0	286.309	-0.131	40	0		CBABRM
Nc1[nH]c(=O)nc2nc(I)[n-]c21	ZINC000001703616	303502604	/nfs/dbraw/zinc/50/26/04/303502604.db2.gz	YFWLFNDCGBHJIL-UHFFFAOYSA-N	-1	0	277.025	-0.167	40	0		CBABRM
COCCCN1C(=O)[C@H](CCC(=O)[O-])NC1=S	ZINC000225783153	326975209	/nfs/dbraw/zinc/97/52/09/326975209.db2.gz	QRHNNFMAIRYTEE-ZETCQYMHSA-N	-1	0	260.315	-0.027	40	0		CBABRM
CN1CCN(C(=O)c2cnc(C(=O)[O-])cn2)C(C)(C)C1=O	ZINC000581491597	336088994	/nfs/dbraw/zinc/08/89/94/336088994.db2.gz	ASYLRMANTDOCNP-UHFFFAOYSA-N	-1	0	292.295	-0.132	40	0		CBABRM
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001579640	351303920	/nfs/dbraw/zinc/30/39/20/351303920.db2.gz	HWMGTNOVUDIKRE-VHSXEESVSA-N	-1	0	280.280	-0.400	40	0	endogenous,in-man	CBABRM
C[C@H](C(=O)N1CCOCC1)[C@H]1SC(=O)[N-]C1=O	ZINC000004316928	351318039	/nfs/dbraw/zinc/31/80/39/351318039.db2.gz	IZMUMBFIBIIFSV-NKWVEPMBSA-N	-1	0	258.299	-0.167	40	0		CBABRM
O=C([O-])CN([N+](=O)[O-])S(=O)(=O)c1ccccc1	ZINC000004408806	351319498	/nfs/dbraw/zinc/31/94/98/351319498.db2.gz	WBHZVDIGZKOGCQ-UHFFFAOYSA-N	-1	0	260.227	-0.046	40	0		CBABRM
O=C([O-])c1cccc(NC(=O)C[C@@H]2NCCNC2=O)c1	ZINC000006471624	351325197	/nfs/dbraw/zinc/32/51/97/351325197.db2.gz	OOHLSQVURIYCNX-JTQLQIEISA-N	-1	0	277.280	-0.199	40	0		CBABRM
CCn1cc([C@@H]2C[C@@H](C(=O)[O-])N(C)S(=O)(=O)N2)cn1	ZINC000013997861	351339486	/nfs/dbraw/zinc/33/94/86/351339486.db2.gz	ZSCZTLVRDRBUDQ-IUCAKERBSA-N	-1	0	288.329	-0.433	40	0		CBABRM
O=C([O-])[C@@H]1[C@@H](C(=O)NC[C@@H]2CCCO2)[C@H]2C=C[C@@H]1O2	ZINC000102588084	351785384	/nfs/dbraw/zinc/78/53/84/351785384.db2.gz	WTXGQSXRJUJEMT-SSRBZLIGSA-N	-1	0	267.281	-0.064	40	0		CBABRM
Cc1cc(=O)n2nc(N3CC[C@@H](C(=O)[O-])C3)[nH]c2n1	ZINC000096516065	351774886	/nfs/dbraw/zinc/77/48/86/351774886.db2.gz	RXDMPFWYAHLNLG-SSDOTTSWSA-N	-1	0	263.257	-0.363	40	0		CBABRM
CN(CC(=O)[O-])c1nccc(N2CCOCC2)n1	ZINC000217509737	352233415	/nfs/dbraw/zinc/23/34/15/352233415.db2.gz	RBZUPIZAZDXAFR-UHFFFAOYSA-N	-1	0	252.274	-0.166	40	0		CBABRM
O=C([O-])c1ccc(NN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575421536	354935193	/nfs/dbraw/zinc/93/51/93/354935193.db2.gz	QZWWFRSVSRLUPX-ZJUUUORDSA-N	-1	0	286.309	-0.541	40	0		CBABRM
Cc1csc2c1ncn(CC(=O)NCC(=O)[O-])c2=O	ZINC000574072603	334990045	/nfs/dbraw/zinc/99/00/45/334990045.db2.gz	YGYMWCDMNHGPRD-UHFFFAOYSA-N	-1	0	281.293	-0.033	40	0		CBABRM
NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO	ZINC000217403302	189709568	/nfs/dbraw/zinc/70/95/68/189709568.db2.gz	VLHSOIXIITYOMH-UHFFFAOYSA-N	-1	0	260.271	-0.564	40	0		CBABRM
CNc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-]	ZINC000217709208	189711503	/nfs/dbraw/zinc/71/15/03/189711503.db2.gz	QWUNCTSKKQGOND-UHFFFAOYSA-N	-1	0	274.298	-0.303	40	0		CBABRM
Cc1csc2ncn(CC(=O)NCC(=O)[O-])c(=O)c12	ZINC000574632289	335035184	/nfs/dbraw/zinc/03/51/84/335035184.db2.gz	RYUZQFQZKHBGJI-UHFFFAOYSA-N	-1	0	281.293	-0.033	40	0		CBABRM
COC(=O)c1c([O-])[n+]([O-])c2ccc(OC)cc2[n+]1[O-]	ZINC000002301103	291995132	/nfs/dbraw/zinc/99/51/32/291995132.db2.gz	UGZFOKSLZMJIIW-UHFFFAOYSA-N	-1	0	266.209	-0.393	40	0		CBABRM
C[C@@H](O)[C@H](NC(=O)Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001728070	169751770	/nfs/dbraw/zinc/75/17/70/169751770.db2.gz	LRLURXLUACWPAF-UHNVWZDZSA-N	-1	0	280.244	-0.692	40	0		CBABRM
C[C@@]1(NC(=S)NCCCC(=O)[O-])CCS(=O)(=O)C1	ZINC000005677673	170127663	/nfs/dbraw/zinc/12/76/63/170127663.db2.gz	XGVDIBXABURHJJ-SNVBAGLBSA-N	-1	0	294.398	-0.108	40	0		CBABRM
NC(=O)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)[O-]	ZINC000005862480	170148195	/nfs/dbraw/zinc/14/81/95/170148195.db2.gz	KKUHFMWWFSCRCG-QMMMGPOBSA-N	-1	0	254.217	-0.116	40	0		CBABRM
CCS(=O)(=O)N1CCCC[C@H]1C(=O)NCCC(=O)[O-]	ZINC000072265568	176352005	/nfs/dbraw/zinc/35/20/05/176352005.db2.gz	QHUUKQYRUOPUOJ-VIFPVBQESA-N	-1	0	292.357	-0.219	40	0		CBABRM
O=C([O-])CCc1nc(CN2C(=O)CCC2=O)no1	ZINC000078401026	177337610	/nfs/dbraw/zinc/33/76/10/177337610.db2.gz	LFXZVNCZIWMABN-UHFFFAOYSA-N	-1	0	253.214	-0.264	40	0		CBABRM
O=C([O-])c1nnn2c1C(=O)N(C[C@H]1CCCO1)CC2	ZINC000096517151	419476621	/nfs/dbraw/zinc/47/66/21/419476621.db2.gz	PDOGSSNAYPXIPP-SSDOTTSWSA-N	-1	0	266.257	-0.389	40	0		CBABRM
Cc1noc(-c2ccn3c(c2)nn(CC(=O)[O-])c3=O)n1	ZINC000096530639	419473263	/nfs/dbraw/zinc/47/32/63/419473263.db2.gz	JUGLZNXOMXQGCA-UHFFFAOYSA-N	-1	0	275.224	-0.061	40	0		CBABRM
Cn1cccc(S(=O)(=O)N2CC[C@H](C(=O)[O-])C2)c1=O	ZINC000096516511	419474224	/nfs/dbraw/zinc/47/42/24/419474224.db2.gz	RWLUTGVHBPLPJG-QMMMGPOBSA-N	-1	0	286.309	-0.520	40	0		CBABRM
CN(C)S(=O)(=O)N1CCC(C)(C(=O)[O-])CC1	ZINC000062842954	289252257	/nfs/dbraw/zinc/25/22/57/289252257.db2.gz	QHEMBJNKLAXJJF-UHFFFAOYSA-N	-1	0	250.320	-0.021	40	0		CBABRM
CN1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1	ZINC000145040719	290028121	/nfs/dbraw/zinc/02/81/21/290028121.db2.gz	SLKUSNFTDNBOIZ-ZDCRXTMVSA-N	-1	0	266.297	-0.585	40	0		CBABRM
CO[C@H]1O[C@@H](O)[C@@H]([N-]C(=O)C(F)(F)F)C[C@@H]1O	ZINC000004945840	294681629	/nfs/dbraw/zinc/68/16/29/294681629.db2.gz	QMQQKAKOUZFTNO-AZGQCCRYSA-N	-1	0	259.180	-0.894	40	0		CBABRM
CC1CCN(C(=O)CS(=O)(=O)CC(=O)[O-])CC1	ZINC000058252079	520980202	/nfs/dbraw/zinc/98/02/02/520980202.db2.gz	PWPHITWAEBJBTJ-UHFFFAOYSA-N	-1	0	263.315	-0.256	40	0		CBABRM
COc1cc(-n2nn[n-]c2=O)cc(OC)c1OC	ZINC000196480587	567098332	/nfs/dbraw/zinc/09/83/32/567098332.db2.gz	LJCVXFTYABPMGQ-UHFFFAOYSA-N	-1	0	252.230	-0.019	40	0		CBABRM
C[C@@H](NC(=O)CC(=O)[O-])C(=O)Nc1ccccc1C(N)=O	ZINC000225449896	290810538	/nfs/dbraw/zinc/81/05/38/290810538.db2.gz	GQSKRVQYDWZFKS-SSDOTTSWSA-N	-1	0	293.279	-0.297	40	0	biogenic,in-vitro	CBABRM
C[C@H](O)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)[O-]	ZINC000001677744	351305028	/nfs/dbraw/zinc/30/50/28/351305028.db2.gz	HFDKLMISLDBFIP-WPRPVWTQSA-N	-1	0	273.310	-0.060	40	0		CBABRM
C[C@@H](O)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)[O-]	ZINC000001677745	351305101	/nfs/dbraw/zinc/30/51/01/351305101.db2.gz	HFDKLMISLDBFIP-SCZZXKLOSA-N	-1	0	273.310	-0.060	40	0		CBABRM
CN(C)C(=S)SCC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000001730225	351305624	/nfs/dbraw/zinc/30/56/24/351305624.db2.gz	DOXNLHMCQSVAPI-YFKPBYRVSA-N	-1	0	266.344	-0.872	40	0		CBABRM
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002384845	351308285	/nfs/dbraw/zinc/30/82/85/351308285.db2.gz	KTGFOCFYOZQVRJ-ZKWXMUAHSA-N	-1	0	260.290	-0.206	40	0	endogenous,in-man	CBABRM
CNC(=O)c1nn(C)cc1[N-]S(=O)(=O)c1cnn(C)c1	ZINC000002803968	351311461	/nfs/dbraw/zinc/31/14/61/351311461.db2.gz	LKNJKFCOTJZCOG-UHFFFAOYSA-N	-1	0	298.328	-0.686	40	0		CBABRM
CCn1cc([C@@H]2C[C@H](C(=O)[O-])N(C)S(=O)(=O)N2)cn1	ZINC000013997867	351339222	/nfs/dbraw/zinc/33/92/22/351339222.db2.gz	ZSCZTLVRDRBUDQ-DTWKUNHWSA-N	-1	0	288.329	-0.433	40	0		CBABRM
O=C([O-])/C=c1/s/c(=C/C(=O)N2CCCCC2)[nH]c1=O	ZINC000016948747	351345459	/nfs/dbraw/zinc/34/54/59/351345459.db2.gz	SYJCRMKBLRDLOD-CDJQDVQCSA-N	-1	0	282.321	-0.906	40	0		CBABRM
Cc1nnc2n(c1=O)[N-]C(=O)C(=CN(C)C)S2	ZINC000038700877	351412891	/nfs/dbraw/zinc/41/28/91/351412891.db2.gz	IORAFOCNDZLYIJ-GQCTYLIASA-N	-1	0	253.287	-0.474	40	0		CBABRM
NS(=O)(=O)c1ccc(NCCCO)c(C(=O)[O-])c1	ZINC000049934079	351497943	/nfs/dbraw/zinc/49/79/43/351497943.db2.gz	DRQMTLKYMQNSRI-UHFFFAOYSA-N	-1	0	274.298	-0.174	40	0		CBABRM
Cn1cc(S(=O)(=O)N2CC(c3cc(=O)n(C)[n-]3)C2)cn1	ZINC000100684875	351781483	/nfs/dbraw/zinc/78/14/83/351781483.db2.gz	BOMIVJLLAVQFRT-UHFFFAOYSA-N	-1	0	297.340	-0.353	40	0		CBABRM
CN(C)S(=O)(=O)N1CC(c2cc(=O)n(C)[n-]2)C1	ZINC000100710892	351781543	/nfs/dbraw/zinc/78/15/43/351781543.db2.gz	UBPWLHXYSQKUDF-UHFFFAOYSA-N	-1	0	260.319	-0.669	40	0		CBABRM
CS(=O)(=O)N1CC[C@@H](n2cc(C(=O)[O-])nn2)C1	ZINC000409425033	353927864	/nfs/dbraw/zinc/92/78/64/353927864.db2.gz	JBNBZQOHRKHGNF-ZCFIWIBFSA-N	-1	0	260.275	-0.817	40	0		CBABRM
O=C1[N-]OC[C@@H]1n1c2c(c(=S)[nH]c1=O)CCC2	ZINC000409430648	353927880	/nfs/dbraw/zinc/92/78/80/353927880.db2.gz	MSEHYTNHMJPITA-ZETCQYMHSA-N	-1	0	253.283	-0.377	40	0		CBABRM
O=C([O-])CCC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	ZINC000257260883	304045340	/nfs/dbraw/zinc/04/53/40/304045340.db2.gz	LEWVLLYVQSXCEW-GIPNMCIBSA-N	-1	0	286.328	-0.809	40	0		CBABRM
CCn1cc(C(=O)N2CCO[C@H](C(=O)[O-])C2)cn1	ZINC000205673929	372865162	/nfs/dbraw/zinc/86/51/62/372865162.db2.gz	LZGGQYVSMYVVFS-VIFPVBQESA-N	-1	0	253.258	-0.171	40	0		CBABRM
O=C([O-])CN1CCO[C@@H](CCc2cc(=O)[nH]cn2)C1	ZINC000257287835	190026654	/nfs/dbraw/zinc/02/66/54/190026654.db2.gz	PRRTUOPXNWHJMJ-JTQLQIEISA-N	-1	0	267.285	-0.100	40	0		CBABRM
CCOC(=O)C(C(=O)OC)=C([O-])CCC(=O)OC	ZINC000001591966	169720312	/nfs/dbraw/zinc/72/03/12/169720312.db2.gz	VZZXYNYDLCXUIM-SECBINFHSA-N	-1	0	260.242	-0.139	40	0		CBABRM
CC1(C)O[C@@H]2CO[C@@H](c3n[nH]c(C(N)=O)c3C(N)=O)[C@@H]2O1	ZINC000004973046	170047440	/nfs/dbraw/zinc/04/74/40/170047440.db2.gz	NZWPRDLZCLEPDF-NLSBCDNUSA-N	-1	0	296.283	-0.801	40	0		CBABRM
C[C@@H](O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	ZINC000005106454	170066845	/nfs/dbraw/zinc/06/68/45/170066845.db2.gz	LLURZZQATGMQGS-OJRKOUOBSA-N	-1	0	298.291	-0.344	40	0		CBABRM
O=C([O-])C[C@H]([NH2+]C[C@H](O)COc1ccccc1)C(=O)[O-]	ZINC000005604099	170118949	/nfs/dbraw/zinc/11/89/49/170118949.db2.gz	IYOBRPYAMVJOPX-ONGXEEELSA-N	-1	0	283.280	-0.056	40	0		CBABRM
C[C@@]1(NC(=S)NCC(=O)[O-])CCS(=O)(=O)C1	ZINC000005677672	170127647	/nfs/dbraw/zinc/12/76/47/170127647.db2.gz	DDKFINOJNRFJDR-MRVPVSSYSA-N	-1	0	266.344	-0.888	40	0		CBABRM
Cn1cc(C(=O)N2CCO[C@H](C(=O)[O-])C2)ccc1=O	ZINC000019746430	170851898	/nfs/dbraw/zinc/85/18/98/170851898.db2.gz	BBSMAHJRSOHMBY-VIFPVBQESA-N	-1	0	266.253	-0.689	40	0		CBABRM
O=C([O-])CN1CC[C@H](n2cc(Cl)c(=O)[nH]c2=O)C1=O	ZINC000663220116	419830920	/nfs/dbraw/zinc/83/09/20/419830920.db2.gz	NSBQEMNZBBZACV-LURJTMIESA-N	-1	0	287.659	-0.540	40	0		CBABRM
C[C@@]1(O)CSc2nc(=O)c(CCC(=O)[O-])nn21	ZINC000216839754	262341243	/nfs/dbraw/zinc/34/12/43/262341243.db2.gz	JPGQMEXBIBODFS-SECBINFHSA-N	-1	0	257.271	-0.574	40	0		CBABRM
Cn1c2c(ncn2Cc2n[n-]c(=S)o2)c(=O)n(C)c1=O	ZINC000685936460	545082802	/nfs/dbraw/zinc/08/28/02/545082802.db2.gz	YNSGSUSKLUSMII-UHFFFAOYSA-N	-1	0	294.296	-0.846	40	0		CBABRM
CN1CCN(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])CC1	ZINC000006126039	290048425	/nfs/dbraw/zinc/04/84/25/290048425.db2.gz	DTHXGCCOONLCLN-RHYQMDGZSA-N	-1	0	279.340	-0.212	40	0		CBABRM
CN1c2ccccc2C(=C2C(=O)[N-]C(=O)NC2=O)C1=O	ZINC000005510335	290319159	/nfs/dbraw/zinc/31/91/59/290319159.db2.gz	GSEGITZJAUJYOS-UHFFFAOYSA-N	-1	0	271.232	-0.217	40	0		CBABRM
CS(=O)(=O)N1CCCC[C@H]1Cn1cc(C(=O)[O-])nn1	ZINC000095619008	295516786	/nfs/dbraw/zinc/51/67/86/295516786.db2.gz	REAKCQUGZLGOMF-QMMMGPOBSA-N	-1	0	288.329	-0.210	40	0		CBABRM
Cc1c([C@H]2C[C@H](C(=O)[O-])N(C)S(=O)(=O)N2)cnn1C	ZINC000035360891	301007350	/nfs/dbraw/zinc/00/73/50/301007350.db2.gz	RONGMSYBKRMTSR-RKDXNWHRSA-N	-1	0	288.329	-0.607	40	0		CBABRM
Cc1cc(=O)[nH]c(-n2[n-]c(=O)c3ncccc3c2=O)n1	ZINC000016284013	301371242	/nfs/dbraw/zinc/37/12/42/301371242.db2.gz	FXYKULFAASNTEK-UHFFFAOYSA-N	-1	0	271.236	-0.122	40	0		CBABRM
NC(=O)C1CCN(c2ncc(C(=O)[O-])c(=O)[nH]2)CC1	ZINC000217673846	303239906	/nfs/dbraw/zinc/23/99/06/303239906.db2.gz	FYXWXAWCVPOEFS-UHFFFAOYSA-N	-1	0	266.257	-0.830	40	0		CBABRM
CO[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](C)O[C@H]1C	ZINC001529050389	922871403	/nfs/dbraw/zinc/87/14/03/922871403.db2.gz	WZPKXSSMRAQGAC-SHGPDSBTSA-N	-1	0	256.276	-0.643	40	0		CBABRM
CN(CC(=O)[O-])c1cc(N2CCOCC2)ncn1	ZINC000225594874	136386145	/nfs/dbraw/zinc/38/61/45/136386145.db2.gz	NABNIZXDQVTZBO-UHFFFAOYSA-N	-1	0	252.274	-0.166	40	0		CBABRM
Cc1[n-]n(-c2nc3c(c(=O)[nH]2)CCC3)c(=O)c1CCO	ZINC000102965375	185800919	/nfs/dbraw/zinc/80/09/19/185800919.db2.gz	ZWYHVQQAHYHZGH-UHFFFAOYSA-N	-1	0	276.296	-0.007	40	0		CBABRM
Cn1ccc(CNC(=O)c2nn(C)cc2C(=O)[O-])n1	ZINC000012397437	351334003	/nfs/dbraw/zinc/33/40/03/351334003.db2.gz	LYYDQKHXLYZDJW-UHFFFAOYSA-N	-1	0	263.257	-0.218	40	0		CBABRM
NC(=O)CNC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000001581100	351303697	/nfs/dbraw/zinc/30/36/97/351303697.db2.gz	GWUWERCHPUKUMP-SECBINFHSA-N	-1	0	265.269	-0.533	40	0		CBABRM
O=C([O-])[C@@H](CO)NC(=O)c1cnc2ccccc2n1	ZINC000001626850	351305016	/nfs/dbraw/zinc/30/50/16/351305016.db2.gz	LGAAZSQTJQTRJH-SNVBAGLBSA-N	-1	0	261.237	-0.195	40	0	in-vitro	CBABRM
NC(=O)[C@H](COS(=O)(=O)[O-])NCc1ccccc1	ZINC000002042510	351307130	/nfs/dbraw/zinc/30/71/30/351307130.db2.gz	OUUXWNGKXFYRCM-VIFPVBQESA-N	-1	0	274.298	-0.551	40	0		CBABRM
C[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000003999201	351315470	/nfs/dbraw/zinc/31/54/70/351315470.db2.gz	WOQRPBXJCRJRBC-NPIRLYGUSA-N	-1	0	283.280	-0.376	40	0		CBABRM
COC(=O)CSc1nn2c([n-]1)nc(C)c(CCO)c2=O	ZINC000010338668	351328372	/nfs/dbraw/zinc/32/83/72/351328372.db2.gz	XEFKXMCTTXDJBH-UHFFFAOYSA-N	-1	0	298.324	-0.474	40	0		CBABRM
CCn1ncc(NC(=O)CCC(=O)[O-])c1C(N)=O	ZINC000036611043	351391126	/nfs/dbraw/zinc/39/11/26/351391126.db2.gz	NJJSEIXTUGQKEY-UHFFFAOYSA-N	-1	0	254.246	-0.195	40	0		CBABRM
Cc1ccc(S(=O)(=O)[N-]n2nnnc2N)cc1	ZINC000017105039	351346790	/nfs/dbraw/zinc/34/67/90/351346790.db2.gz	XCTILIPFPWSPED-UHFFFAOYSA-N	-1	0	254.275	-0.504	40	0		CBABRM
O=C([O-])CC[NH+](CCC(=O)[O-])CCN1C(=O)C=CC1=O	ZINC000075629732	351668912	/nfs/dbraw/zinc/66/89/12/351668912.db2.gz	LVXYEQQFMTUMLX-UHFFFAOYSA-N	-1	0	284.268	-0.837	40	0		CBABRM
CCOC(=O)c1nc2c([n-]1)c(=O)n(C)c(=O)n2C	ZINC000100141328	351780654	/nfs/dbraw/zinc/78/06/54/351780654.db2.gz	PGRPEUUTIIMLMQ-UHFFFAOYSA-N	-1	0	252.230	-0.863	40	0		CBABRM
CCn1cnc(S(=O)(=O)N2CC[C@H](C(=O)[O-])C2)c1	ZINC000092890150	351753730	/nfs/dbraw/zinc/75/37/30/351753730.db2.gz	QOSNGCOQRURSHO-QMMMGPOBSA-N	-1	0	273.314	-0.002	40	0		CBABRM
CCCn1c(=O)[nH]c(C(=O)[O-])c(CN2CCOCC2)c1=O	ZINC000222652452	352241913	/nfs/dbraw/zinc/24/19/13/352241913.db2.gz	SBGGNMWIQYUARM-UHFFFAOYSA-N	-1	0	297.311	-0.523	40	0		CBABRM
CCS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@H](C)C(=O)[O-]	ZINC000245204504	352318333	/nfs/dbraw/zinc/31/83/33/352318333.db2.gz	CJWSSJWFWPXUAE-BDAKNGLRSA-N	-1	0	292.357	-0.220	40	0		CBABRM
NC(=O)Cc1csc(NC(=O)CCC(=O)[O-])n1	ZINC000409429458	353927932	/nfs/dbraw/zinc/92/79/32/353927932.db2.gz	RXALLIUFRQMMKZ-UHFFFAOYSA-N	-1	0	257.271	-0.026	40	0		CBABRM
CO[C@@H]1O[C@@H](O)[C@@H]([N-]C(=O)C(F)(F)F)C[C@H]1O	ZINC000004945839	372753614	/nfs/dbraw/zinc/75/36/14/372753614.db2.gz	QMQQKAKOUZFTNO-SLPGGIOYSA-N	-1	0	259.180	-0.894	40	0		CBABRM
O=C([O-])CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1	ZINC000257262802	190022384	/nfs/dbraw/zinc/02/23/84/190022384.db2.gz	LMZBVMSSAOVNEU-ZDUSSCGKSA-N	-1	0	286.328	-0.853	40	0		CBABRM
CNC(=O)[C@@]1(C)CN(C(=O)CCC(=O)[O-])CCO1	ZINC000257262464	190022660	/nfs/dbraw/zinc/02/26/60/190022660.db2.gz	LLMBSHDEXDHWKR-LLVKDONJSA-N	-1	0	258.274	-0.785	40	0		CBABRM
CCOC(=O)[C@](C)(CC)Nc1n[nH]c(=O)[n-]c1=O	ZINC000000264341	169591319	/nfs/dbraw/zinc/59/13/19/169591319.db2.gz	NCJAXFJTHHYDCT-JTQLQIEISA-N	-1	0	256.262	-0.398	40	0		CBABRM
Cn1ncc(C(=O)[O-])c1COCCN1CCOCC1	ZINC000408715718	220551236	/nfs/dbraw/zinc/55/12/36/220551236.db2.gz	CVIJJULNQSPSJW-UHFFFAOYSA-N	-1	0	269.301	-0.033	40	0		CBABRM
O=C([O-])[C@H](CO)NC(=O)c1cnc2ccccc2n1	ZINC000001696421	169744418	/nfs/dbraw/zinc/74/44/18/169744418.db2.gz	LGAAZSQTJQTRJH-JTQLQIEISA-N	-1	0	261.237	-0.195	40	0		CBABRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])[N+](=O)[O-])cc1	ZINC000005513898	170106623	/nfs/dbraw/zinc/10/66/23/170106623.db2.gz	JPDBDEYORQTEHZ-UHFFFAOYSA-N	-1	0	290.253	-0.038	40	0		CBABRM
CN(C)C(=S)SCC(=O)N[C@H](CO)C(=O)[O-]	ZINC000006371891	170196001	/nfs/dbraw/zinc/19/60/01/170196001.db2.gz	DOXNLHMCQSVAPI-RXMQYKEDSA-N	-1	0	266.344	-0.872	40	0		CBABRM
CCN(Cc1ncc(C(=O)[O-])c(=O)[nH]1)S(=O)(=O)CC	ZINC000020134301	171021832	/nfs/dbraw/zinc/02/18/32/171021832.db2.gz	PNNHIADSMJPMDR-UHFFFAOYSA-N	-1	0	289.313	-0.360	40	0		CBABRM
C[C@@H]1CN(C(=O)CS(=O)(=O)CC(=O)[O-])C[C@H](C)O1	ZINC000096509669	419475347	/nfs/dbraw/zinc/47/53/47/419475347.db2.gz	WRXXVVZQXNMCML-OCAPTIKFSA-N	-1	0	279.314	-0.878	40	0		CBABRM
NC(=O)c1ccccc1NC(=O)COCC(=O)[O-]	ZINC000001328094	260973527	/nfs/dbraw/zinc/97/35/27/260973527.db2.gz	DLWPHJUMMKHJEF-UHFFFAOYSA-N	-1	0	252.226	-0.175	40	0		CBABRM
CCn1c2c(c(=O)n(C)c1=O)[C@H](C(=O)[O-])CC(=O)N2	ZINC000020214918	288691027	/nfs/dbraw/zinc/69/10/27/288691027.db2.gz	ZSESBLVZMQORIM-RXMQYKEDSA-N	-1	0	267.241	-0.923	40	0		CBABRM
C[C@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003999202	300643919	/nfs/dbraw/zinc/64/39/19/300643919.db2.gz	WOQRPBXJCRJRBC-OVBJLEGISA-N	-1	0	283.280	-0.376	40	0		CBABRM
O=C([O-])[C@H]1CS(=O)(=O)[C@@H](C(F)(F)F)CC(=O)N1	ZINC000225806439	333182499	/nfs/dbraw/zinc/18/24/99/333182499.db2.gz	MQCHYVXLSULOKQ-QWWZWVQMSA-N	-1	0	275.204	-0.695	40	0		CBABRM
O=C([O-])[C@@H]1CS(=O)(=O)[C@@H](C(F)(F)F)CC(=O)N1	ZINC000225806427	333182569	/nfs/dbraw/zinc/18/25/69/333182569.db2.gz	MQCHYVXLSULOKQ-IUYQGCFVSA-N	-1	0	275.204	-0.695	40	0		CBABRM
CCNS(=O)(=O)CCn1cccc(C(=O)[O-])c1=O	ZINC000225792042	333182673	/nfs/dbraw/zinc/18/26/73/333182673.db2.gz	YDDKZFANEAWJAH-UHFFFAOYSA-N	-1	0	274.298	-0.514	40	0		CBABRM
COC(=O)c1nc(Br)[n-]c1C(=O)OC	ZINC000329067272	522899211	/nfs/dbraw/zinc/89/92/11/522899211.db2.gz	YHGMKMXFGSKPIS-GSVOUGTGSA-N	-1	0	263.047	-0.094	40	0		CBABRM
C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[O-]	ZINC000001677747	351305058	/nfs/dbraw/zinc/30/50/58/351305058.db2.gz	HFDKLMISLDBFIP-PSASIEDQSA-N	-1	0	273.310	-0.060	40	0		CBABRM
Cn1c2[nH]c(CCCCC(=O)[O-])nc2c(=O)n(C)c1=O	ZINC000001596679	351305072	/nfs/dbraw/zinc/30/50/72/351305072.db2.gz	INKHLBGUHJMJGC-UHFFFAOYSA-N	-1	0	280.284	-0.242	40	0	in-vitro	CBABRM
CSCC[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000002556602	351309021	/nfs/dbraw/zinc/30/90/21/351309021.db2.gz	SXGAGTVDWKQYCX-BQBZGAKWSA-N	-1	0	278.330	-0.499	40	0	endogenous,in-man	CBABRM
COc1cc(/C=N/n2nnnc2N)ccc1OCC(=O)[O-]	ZINC000005512817	351324463	/nfs/dbraw/zinc/32/44/63/351324463.db2.gz	JYGDLQJCWSPWJH-WLRTZDKTSA-N	-1	0	292.255	-0.391	40	0		CBABRM
O=c1[n-]/c(=C/c2ccco2)c(=O)[nH]/c1=C\c1ccco1	ZINC000012374870	351332212	/nfs/dbraw/zinc/33/22/12/351332212.db2.gz	PWTFNCDCTPQGDG-NTLHZVPKSA-N	-1	0	270.244	-0.093	40	0		CBABRM
COCCC[N-]S(=O)(=O)c1nnc(NC(C)=O)s1	ZINC000036182550	351388892	/nfs/dbraw/zinc/38/88/92/351388892.db2.gz	IWPNRKDOZGBFEA-UHFFFAOYSA-N	-1	0	294.358	-0.189	40	0		CBABRM
Cc1n[n-]c(NCCCN2CCOCC2)nc1=O	ZINC000016777403	351345037	/nfs/dbraw/zinc/34/50/37/351345037.db2.gz	RBJZDSDFRAVAAJ-UHFFFAOYSA-N	-1	0	253.306	-0.392	40	0		CBABRM
CC(C)(C(=O)N1CC[C@H](C(=O)[O-])C1)n1cncn1	ZINC000019746226	351351434	/nfs/dbraw/zinc/35/14/34/351351434.db2.gz	QBZHTZWBDZLPCX-QMMMGPOBSA-N	-1	0	252.274	-0.054	40	0		CBABRM
CS(=O)(=O)c1c[nH]nc1[C@H]1COCCN1CC(=O)[O-]	ZINC000257235289	352385469	/nfs/dbraw/zinc/38/54/69/352385469.db2.gz	GXFCZUHZRSJJFD-SSDOTTSWSA-N	-1	0	289.313	-0.729	40	0		CBABRM
CS(=O)(=O)N1CC[C@H](n2cc(C(=O)[O-])nn2)C1	ZINC000409425032	353927917	/nfs/dbraw/zinc/92/79/17/353927917.db2.gz	JBNBZQOHRKHGNF-LURJTMIESA-N	-1	0	260.275	-0.817	40	0		CBABRM
O=C([O-])CN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421861	354936055	/nfs/dbraw/zinc/93/60/55/354936055.db2.gz	SBPROZDKNFBGJH-VXGBXAGGSA-N	-1	0	299.348	-0.269	40	0		CBABRM
C[C@H](O)N(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])[C@H](C)O	ZINC000584577611	355032150	/nfs/dbraw/zinc/03/21/50/355032150.db2.gz	SEPMLXIOOAVSEU-CIUDSAMLSA-N	-1	0	292.332	-0.057	40	0		CBABRM
C[C@H](O)N(C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])[C@H](C)O	ZINC000584577613	355032207	/nfs/dbraw/zinc/03/22/07/355032207.db2.gz	SEPMLXIOOAVSEU-XHNCKOQMSA-N	-1	0	292.332	-0.057	40	0		CBABRM
CNc1cc(-c2ccccn2)nc(NCC(=O)[O-])n1	ZINC000328985258	202140839	/nfs/dbraw/zinc/14/08/39/202140839.db2.gz	HRODLPZATMIHHY-UHFFFAOYSA-N	-1	0	259.269	-0.079	40	0		CBABRM
O=C([O-])CN1C(=O)SC(=C2SC(=O)NC2=O)C1=O	ZINC000065090553	304066803	/nfs/dbraw/zinc/06/68/03/304066803.db2.gz	OAZWNPWBIACFBD-ONEGZZNKSA-N	-1	0	288.262	-0.039	40	0		CBABRM
O=C([O-])[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]2OCCCN2C(=O)[C@@H]13	ZINC000043735415	304159964	/nfs/dbraw/zinc/15/99/64/304159964.db2.gz	IUOYQEHMOHDDDU-WXHYEZKXSA-N	-1	0	251.238	-0.401	40	0		CBABRM
Cc1nc(CN(C)S(C)(=O)=O)ncc1C(=O)[O-]	ZINC000223179178	372874243	/nfs/dbraw/zinc/87/42/43/372874243.db2.gz	SPYLDPXSYGHKGZ-UHFFFAOYSA-N	-1	0	259.287	-0.125	40	0		CBABRM
O=C([O-])c1ccc(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000000000066	304248815	/nfs/dbraw/zinc/24/88/15/304248815.db2.gz	HLDUHCYBUVVDOT-YTWAJWBKSA-N	-1	0	269.253	-0.764	40	0	in-man	CBABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2s1	ZINC000004706011	170002508	/nfs/dbraw/zinc/00/25/08/170002508.db2.gz	IHLGCRTYBDAHIA-XKNYDFJKSA-N	-1	0	299.304	-0.503	40	0	in-vitro	CBABRM
CCCCNC(=O)[N-]S(=O)(=O)[C@H]1CCS(=O)(=O)C1	ZINC000005298202	170084209	/nfs/dbraw/zinc/08/42/09/170084209.db2.gz	SGVIRVKXCOHOLF-QMMMGPOBSA-N	-1	0	298.386	-0.397	40	0		CBABRM
CN(C)S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](O)c1ccccc1	ZINC000005509112	170105773	/nfs/dbraw/zinc/10/57/73/170105773.db2.gz	PMZZXSSRVVWKEH-UWVGGRQHSA-N	-1	0	288.325	-0.431	40	0		CBABRM
COc1cc(C(=O)N[C@H](CO)C(=O)[O-])cc(OC)c1OC	ZINC000005720166	170132835	/nfs/dbraw/zinc/13/28/35/170132835.db2.gz	NHCKBRBBKLUKHB-MRVPVSSYSA-N	-1	0	299.279	-0.112	40	0		CBABRM
NC(=O)C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)[O-]	ZINC000005862495	170148202	/nfs/dbraw/zinc/14/82/02/170148202.db2.gz	KKUHFMWWFSCRCG-MRVPVSSYSA-N	-1	0	254.217	-0.116	40	0		CBABRM
[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027731568	544417907	/nfs/dbraw/zinc/41/79/07/544417907.db2.gz	NALWOULWGHTVDA-VHSXEESVSA-N	-1	0	296.279	-0.694	40	0	endogenous,in-man	CBABRM
Cn1cccc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])C2)c1=O	ZINC000096516512	419476607	/nfs/dbraw/zinc/47/66/07/419476607.db2.gz	RWLUTGVHBPLPJG-MRVPVSSYSA-N	-1	0	286.309	-0.520	40	0		CBABRM
CC(=O)CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000005633096	277933169	/nfs/dbraw/zinc/93/31/69/277933169.db2.gz	LPYKOJJZTPQNTA-SECBINFHSA-N	-1	0	272.301	-0.303	40	0		CBABRM
O=C([O-])[C@H]1CS(=O)(=O)[C@@H](C(F)F)CC(=O)N1	ZINC000225806530	333182570	/nfs/dbraw/zinc/18/25/70/333182570.db2.gz	UEQBGTQHFZHXIY-QWWZWVQMSA-N	-1	0	257.214	-0.992	40	0		CBABRM
O=C([O-])[C@@H]1CS(=O)(=O)[C@H](C(F)F)CC(=O)N1	ZINC000225806548	333182621	/nfs/dbraw/zinc/18/26/21/333182621.db2.gz	UEQBGTQHFZHXIY-IMJSIDKUSA-N	-1	0	257.214	-0.992	40	0		CBABRM
COc1c(=O)c(C(=O)[O-])cn2c1C(=O)N1[C@@H](C2)OC[C@@H]1C	ZINC000199892441	582126931	/nfs/dbraw/zinc/12/69/31/582126931.db2.gz	HOMFUTHISIHOLS-POYBYMJQSA-N	-1	0	294.263	-0.244	40	0		CBABRM
O=C(CCNc1n[nH]c(=O)[n-]c1=O)NCc1ccco1	ZINC000000271863	351300500	/nfs/dbraw/zinc/30/05/00/351300500.db2.gz	UZPXRWQEGGRADJ-UHFFFAOYSA-N	-1	0	279.256	-0.830	40	0		CBABRM
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001579641	351303970	/nfs/dbraw/zinc/30/39/70/351303970.db2.gz	HWMGTNOVUDIKRE-NXEZZACHSA-N	-1	0	280.280	-0.400	40	0	endogenous,in-man	CBABRM
CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000002384788	351308276	/nfs/dbraw/zinc/30/82/76/351308276.db2.gz	MYFMARDICOWMQP-YUMQZZPRSA-N	-1	0	260.290	-0.206	40	0	endogenous,in-man	CBABRM
CC(=O)Nc1nnc(Sc2n[nH]c(=O)[n-]c2=O)s1	ZINC000016951493	351345732	/nfs/dbraw/zinc/34/57/32/351345732.db2.gz	PYSZOFYCMORTCL-UHFFFAOYSA-N	-1	0	286.298	-0.168	40	0		CBABRM
COc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])cc1	ZINC000019074360	351349037	/nfs/dbraw/zinc/34/90/37/351349037.db2.gz	NUGMDZCFJLZWGK-SECBINFHSA-N	-1	0	266.253	-0.246	40	0		CBABRM
Cc1cc(C(=O)N2CCOCC2)n(CC(=O)[O-])n1	ZINC000044831559	351445902	/nfs/dbraw/zinc/44/59/02/351445902.db2.gz	XTWFKSWDJJUOAK-UHFFFAOYSA-N	-1	0	253.258	-0.251	40	0		CBABRM
Cn1cnc(S(=O)(=O)N2CC[C@H](C(=O)[O-])C2)c1	ZINC000062132754	351574853	/nfs/dbraw/zinc/57/48/53/351574853.db2.gz	WUVKUSHXTUGOCB-ZETCQYMHSA-N	-1	0	259.287	-0.485	40	0		CBABRM
O=C([O-])CCc1nc(CCN2CCOCC2)no1	ZINC000075701776	351670101	/nfs/dbraw/zinc/67/01/01/351670101.db2.gz	YNOABMALZMHURD-UHFFFAOYSA-N	-1	0	255.274	-0.039	40	0		CBABRM
O=C([O-])[C@H]1CCCN(S(=O)(=O)c2ccc[nH]c2=O)C1	ZINC000096516497	351774951	/nfs/dbraw/zinc/77/49/51/351774951.db2.gz	QEGNFQFRKMRLOF-QMMMGPOBSA-N	-1	0	286.309	-0.140	40	0		CBABRM
CCCn1c(=O)[nH]c(=O)c2c1NC(=O)C[C@H]2C(=O)[O-]	ZINC000100435003	351780817	/nfs/dbraw/zinc/78/08/17/351780817.db2.gz	FEVWJEHJSWMBMD-RXMQYKEDSA-N	-1	0	267.241	-0.543	40	0		CBABRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)COCCO	ZINC000247449411	352347576	/nfs/dbraw/zinc/34/75/76/352347576.db2.gz	ZHDAZVRBWOZTDR-LLVKDONJSA-N	-1	0	267.281	-0.193	40	0		CBABRM
CO[C@@H]1C[C@@H]2C(=O)O[C@H](C(=O)[O-])[C@@H]2[C@@H](OC)[C@H]1OC	ZINC000247949355	352349289	/nfs/dbraw/zinc/34/92/89/352349289.db2.gz	LEIAHOOEPZPKFU-WBBBMGQGSA-N	-1	0	274.269	-0.323	40	0		CBABRM
CO[C@@H]1C[C@@H]2C(=O)O[C@H](C(=O)[O-])[C@@H]2[C@H](OC)[C@@H]1OC	ZINC000247949354	352349314	/nfs/dbraw/zinc/34/93/14/352349314.db2.gz	LEIAHOOEPZPKFU-UFMRAMJRSA-N	-1	0	274.269	-0.323	40	0		CBABRM
CS(=O)(=O)c1c[nH]nc1[C@@H]1COCCN1CC(=O)[O-]	ZINC000257235290	352385561	/nfs/dbraw/zinc/38/55/61/352385561.db2.gz	GXFCZUHZRSJJFD-ZETCQYMHSA-N	-1	0	289.313	-0.729	40	0		CBABRM
C[C@@]12C=C[C@]3(O1)[C@H]1OCCCN1C(=O)[C@H]3[C@@H]2C(=O)[O-]	ZINC000004045349	372753203	/nfs/dbraw/zinc/75/32/03/372753203.db2.gz	JYQCSJSOEZQAJI-JVRMSLSOSA-N	-1	0	265.265	-0.011	40	0		CBABRM
CCn1c(N)c(I)c(=O)[nH]c1=O	ZINC000167731520	372826831	/nfs/dbraw/zinc/82/68/31/372826831.db2.gz	XNDQJOWPEYQZRZ-UHFFFAOYSA-N	-1	0	281.053	-0.257	40	0		CBABRM
O=C([O-])c1cnc(CN2C(=O)CCC2=O)[nH]c1=O	ZINC000223178994	372873252	/nfs/dbraw/zinc/87/32/52/372873252.db2.gz	GNRBSEGBQGLJLP-UHFFFAOYSA-N	-1	0	251.198	-0.883	40	0		CBABRM
CNC(=O)[C@]1(C)CN(C(=O)CCC(=O)[O-])CCO1	ZINC000257262465	190022297	/nfs/dbraw/zinc/02/22/97/190022297.db2.gz	LLMBSHDEXDHWKR-NSHDSACASA-N	-1	0	258.274	-0.785	40	0		CBABRM
O=C([O-])CCC(=O)NC[C@]1(O)CCN(c2ncccn2)C1	ZINC000257309021	190030989	/nfs/dbraw/zinc/03/09/89/190030989.db2.gz	TZFXQSOFIZYUDC-CYBMUJFWSA-N	-1	0	294.311	-0.601	40	0		CBABRM
CC(=O)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000005632990	184532607	/nfs/dbraw/zinc/53/26/07/184532607.db2.gz	LPYKOJJZTPQNTA-VIFPVBQESA-N	-1	0	272.301	-0.303	40	0		CBABRM
CCOc1ccc2c(c1)[n+]([O-])c(C(=O)OC)c([O-])[n+]2[O-]	ZINC000002325176	169785850	/nfs/dbraw/zinc/78/58/50/169785850.db2.gz	URCWFXMADBRCOT-UHFFFAOYSA-N	-1	0	280.236	-0.003	40	0		CBABRM
CCOC(=O)c1c([O-])[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000005710094	170131744	/nfs/dbraw/zinc/13/17/44/170131744.db2.gz	WOPUTFAYMWSMQO-UHFFFAOYSA-N	-1	0	250.210	-0.011	40	0		CBABRM
C[C@@H]1NC(=O)NC2=C1C(=O)N(CCCC(=O)[O-])C2	ZINC000022115245	171353250	/nfs/dbraw/zinc/35/32/50/171353250.db2.gz	BREYRUJDSIVAKU-LURJTMIESA-N	-1	0	253.258	-0.351	40	0		CBABRM
O=C([O-])[C@H]1CN(C/C=C/[P@](=O)([O-])O)CC[NH2+]1	ZINC000022441635	171387447	/nfs/dbraw/zinc/38/74/47/171387447.db2.gz	VZXMZMJSGLFKQI-ABVWVHJUSA-N	-1	0	250.191	-0.964	40	0	in-man	CBABRM
O=C([O-])Cn1c(=O)n(C2CC2)c(=O)c2cccnc21	ZINC000096516180	419474297	/nfs/dbraw/zinc/47/42/97/419474297.db2.gz	DKCBDKIMOXFNEG-UHFFFAOYSA-N	-1	0	261.237	-0.022	40	0		CBABRM
CS(=O)(=O)N1CC(Oc2ccc(C(=O)[O-])cn2)C1	ZINC000409425845	420235358	/nfs/dbraw/zinc/23/53/58/420235358.db2.gz	NKOHGHPQRPOKHQ-UHFFFAOYSA-N	-1	0	272.282	-0.198	40	0		CBABRM
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002384848	279177613	/nfs/dbraw/zinc/17/76/13/279177613.db2.gz	NFNVDJGXRFEYTK-YUMQZZPRSA-N	-1	0	260.290	-0.206	40	0	endogenous,in-man	CBABRM
CC1(C)O[C@H]2O[C@@H](CO)[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2O1	ZINC000004983968	281419395	/nfs/dbraw/zinc/41/93/95/281419395.db2.gz	KQVNKVHOTHUJCR-ZTYPAOSTSA-N	-1	0	285.218	-0.098	40	0		CBABRM
Cc1cc(=O)[nH]c(-n2[n-]c(=O)c3nccnc3c2=O)n1	ZINC000016283995	301371208	/nfs/dbraw/zinc/37/12/08/301371208.db2.gz	RHFOOWVKVNWANJ-UHFFFAOYSA-N	-1	0	272.224	-0.727	40	0		CBABRM
NC(=O)[C@@]12C(=O)NC(=O)[C@]1(C(=O)[O-])[C@H]2C1CCCCC1	ZINC000004974552	303322443	/nfs/dbraw/zinc/32/24/43/303322443.db2.gz	BDGMUICHVBHGCB-PAWXDDDFSA-N	-1	0	280.280	-0.604	40	0		CBABRM
O=C([O-])Cn1ncc(N2CCOCC2)c(Cl)c1=O	ZINC000096516176	136521094	/nfs/dbraw/zinc/52/10/94/136521094.db2.gz	OQXZAPAMWBVNJG-UHFFFAOYSA-N	-1	0	273.676	-0.182	40	0		CBABRM
O=CN[C@@]12C(=O)NC(=O)[C@]1(C(=O)[O-])C21CCCCC1	ZINC000001638550	351305146	/nfs/dbraw/zinc/30/51/46/351305146.db2.gz	FVSJLNMNGGWTOQ-NWDGAFQWSA-N	-1	0	266.253	-0.837	40	0		CBABRM
O=C([O-])c1ccc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000002019938	351307224	/nfs/dbraw/zinc/30/72/24/351307224.db2.gz	HLDUHCYBUVVDOT-VLEAKVRGSA-N	-1	0	269.253	-0.764	40	0		CBABRM
CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002384835	351307893	/nfs/dbraw/zinc/30/78/93/351307893.db2.gz	QTZXSYBVOSXBEJ-WDSKDSINSA-N	-1	0	264.303	-0.889	40	0	endogenous,in-man	CBABRM
C[C@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000003999200	351315068	/nfs/dbraw/zinc/31/50/68/351315068.db2.gz	WOQRPBXJCRJRBC-FXFBJLSPSA-N	-1	0	283.280	-0.376	40	0		CBABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1	ZINC000003954014	351315360	/nfs/dbraw/zinc/31/53/60/351315360.db2.gz	IHLGCRTYBDAHIA-RGOKHQFPSA-N	-1	0	299.304	-0.503	40	0	in-vitro	CBABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]CCN(C)C)s1	ZINC000036182559	351389380	/nfs/dbraw/zinc/38/93/80/351389380.db2.gz	IAYFCTKIAVRTKH-UHFFFAOYSA-N	-1	0	293.374	-0.664	40	0		CBABRM
O=C([O-])c1ccc(NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])cc1	ZINC000016778892	351345015	/nfs/dbraw/zinc/34/50/15/351345015.db2.gz	NTCVUMHYBCEWFD-SNVBAGLBSA-N	-1	0	296.279	-0.252	40	0		CBABRM
COCC(=O)Nc1nn2c([n-]1)nc(C)c(Cl)c2=O	ZINC000100650747	351781647	/nfs/dbraw/zinc/78/16/47/351781647.db2.gz	OSSCABMBPSQWEU-UHFFFAOYSA-N	-1	0	271.664	-0.036	40	0		CBABRM
O=C([O-])c1cn(CC2CCOCC2)c(=O)[nH]c1=O	ZINC000094343599	351764708	/nfs/dbraw/zinc/76/47/08/351764708.db2.gz	NDYSGKGJJQUUPS-UHFFFAOYSA-N	-1	0	254.242	-0.339	40	0		CBABRM
CNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO	ZINC000217406156	352233403	/nfs/dbraw/zinc/23/34/03/352233403.db2.gz	JEBYBPSWBLTNKF-UHFFFAOYSA-N	-1	0	274.298	-0.303	40	0		CBABRM
CNc1cc(-c2cccnc2)nc(NCC(=O)[O-])n1	ZINC000329068607	352787875	/nfs/dbraw/zinc/78/78/75/352787875.db2.gz	YRBROLLSBHBQPO-UHFFFAOYSA-N	-1	0	259.269	-0.079	40	0		CBABRM
Nc1c(C(=O)N2CCOCC2)nsc1C(=O)[O-]	ZINC000409422310	353926964	/nfs/dbraw/zinc/92/69/64/353926964.db2.gz	FAWNPXZKFAKEGT-UHFFFAOYSA-N	-1	0	257.271	-0.104	40	0		CBABRM
O=C([O-])CN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421860	354936252	/nfs/dbraw/zinc/93/62/52/354936252.db2.gz	SBPROZDKNFBGJH-RYUDHWBXSA-N	-1	0	299.348	-0.269	40	0		CBABRM
O=C([O-])CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O	ZINC000005192451	304048264	/nfs/dbraw/zinc/04/82/64/304048264.db2.gz	KCSKCIQYNAOBNQ-KBUMHGCDSA-N	-1	0	260.315	-0.188	40	0	in-vitro,metabolite	CBABRM
O=C([O-])[C@@H]1[C@H]2C=C[C@@]3(O2)[C@H]2OCCCN2C(=O)[C@H]13	ZINC000100840268	304160052	/nfs/dbraw/zinc/16/00/52/304160052.db2.gz	IUOYQEHMOHDDDU-QULYMQOASA-N	-1	0	251.238	-0.401	40	0		CBABRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)S[C@H]12	ZINC000004217416	296202569	/nfs/dbraw/zinc/20/25/69/296202569.db2.gz	IKQNRQOUOZJHTR-UWBRJAPDSA-N	-1	0	288.281	-0.710	40	0	in-man	CBABRM
CCc1nnc(N2N=C(C(=O)[O-])CCC2=O)n1N	ZINC000256027872	190002713	/nfs/dbraw/zinc/00/27/13/190002713.db2.gz	HQDQOUDAVQOPRV-UHFFFAOYSA-N	-1	0	252.234	-0.878	40	0		CBABRM
O=C([O-])[C@H]1[C@H]2C(=O)N3CCCO[C@@H]3[C@@]23C=C[C@@H]1O3	ZINC000015919770	304210654	/nfs/dbraw/zinc/21/06/54/304210654.db2.gz	IUOYQEHMOHDDDU-AMSLCBNBSA-N	-1	0	251.238	-0.401	40	0		CBABRM
CCCCNC(=O)[N-]S(=O)(=O)[C@@H]1CCS(=O)(=O)C1	ZINC000003158818	169862111	/nfs/dbraw/zinc/86/21/11/169862111.db2.gz	SGVIRVKXCOHOLF-MRVPVSSYSA-N	-1	0	298.386	-0.397	40	0		CBABRM
CNS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1	ZINC000013276896	170541909	/nfs/dbraw/zinc/54/19/09/170541909.db2.gz	GFKXWZMIDYHZIH-UHFFFAOYSA-N	-1	0	274.298	-0.303	40	0		CBABRM
O=C([O-])Cn1nc2c(=O)n(-c3ccccc3)ccn2c1=O	ZINC000096530623	419472410	/nfs/dbraw/zinc/47/24/10/419472410.db2.gz	SFRYSNWWOQOBET-UHFFFAOYSA-N	-1	0	286.247	-0.269	40	0		CBABRM
O=C([O-])c1cc(-c2cc3n(n2)C[C@H](O)CO3)[nH]n1	ZINC000685937095	545083025	/nfs/dbraw/zinc/08/30/25/545083025.db2.gz	ALQHKLYRGKZJIK-YFKPBYRVSA-N	-1	0	250.214	-0.275	40	0		CBABRM
NC(=O)C[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000032098910	303259213	/nfs/dbraw/zinc/25/92/13/303259213.db2.gz	FXHJNPKWNYXBKP-MRVPVSSYSA-N	-1	0	262.221	-0.389	40	0		CBABRM
O=C([O-])[C@@H]1CS(=O)(=O)[C@H](C(F)(F)F)CC(=O)N1	ZINC000225806462	333182520	/nfs/dbraw/zinc/18/25/20/333182520.db2.gz	MQCHYVXLSULOKQ-IMJSIDKUSA-N	-1	0	275.204	-0.695	40	0		CBABRM
CCOC(=O)C[C@H](C(=O)OCC)S(=O)(=O)[O-]	ZINC000001606080	351305196	/nfs/dbraw/zinc/30/51/96/351305196.db2.gz	LZSHYKPUQCQJOP-ZCFIWIBFSA-N	-1	0	254.260	-0.241	40	0		CBABRM
C[C@H](O)[C@H](NC(=O)Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001728069	351306051	/nfs/dbraw/zinc/30/60/51/351306051.db2.gz	LRLURXLUACWPAF-WHFBIAKZSA-N	-1	0	280.244	-0.692	40	0		CBABRM
O=C([O-])CCNS(=O)(=O)c1cccc2nonc21	ZINC000002927898	351311671	/nfs/dbraw/zinc/31/16/71/351311671.db2.gz	HPTFNLACMVDWRF-UHFFFAOYSA-N	-1	0	271.254	-0.024	40	0		CBABRM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1nccs1	ZINC000003159478	351313123	/nfs/dbraw/zinc/31/31/23/351313123.db2.gz	UAXQHNRBOAOYLT-UHFFFAOYSA-N	-1	0	288.310	-0.371	40	0		CBABRM
CO[C@@H]1C[C@@H]2C(=O)O[C@H](C(=O)[O-])[C@@H]2[C@@H](OC)[C@@H]1OC	ZINC000015222709	351341943	/nfs/dbraw/zinc/34/19/43/351341943.db2.gz	LEIAHOOEPZPKFU-JHFCWAQUSA-N	-1	0	274.269	-0.323	40	0		CBABRM
O=C([O-])c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1	ZINC000016805954	351345106	/nfs/dbraw/zinc/34/51/06/351345106.db2.gz	IQNRHKOGSMRMRO-UHFFFAOYSA-N	-1	0	277.236	-0.125	40	0		CBABRM
CC(C)(C(=O)N1CC[C@@H](C(=O)[O-])C1)n1cncn1	ZINC000019746225	351351971	/nfs/dbraw/zinc/35/19/71/351351971.db2.gz	QBZHTZWBDZLPCX-MRVPVSSYSA-N	-1	0	252.274	-0.054	40	0		CBABRM
Cc1nc(S(=O)(=O)N2CC[C@H](C(=O)[O-])C2)cn1C	ZINC000062132738	351574653	/nfs/dbraw/zinc/57/46/53/351574653.db2.gz	XOWMFVTYMINSSU-QMMMGPOBSA-N	-1	0	273.314	-0.176	40	0		CBABRM
COCc1cc(=O)[nH]c(N2CC[C@H](C(=O)[O-])C2)n1	ZINC000096516727	351775174	/nfs/dbraw/zinc/77/51/74/351775174.db2.gz	ITFZOYCFKHCQSE-ZETCQYMHSA-N	-1	0	253.258	-0.173	40	0		CBABRM
NOCCOCCOCCOCCOCCC(=O)[O-]	ZINC000214945592	352230857	/nfs/dbraw/zinc/23/08/57/352230857.db2.gz	UBYSJSIIVZPQED-UHFFFAOYSA-N	-1	0	281.305	-0.582	40	0		CBABRM
Cc1nnc(S[C@H]2CCS(=O)(=O)C2)[n-]c1=O	ZINC000217341214	352232233	/nfs/dbraw/zinc/23/22/33/352232233.db2.gz	PEHFGVJFBFMXJU-LURJTMIESA-N	-1	0	261.328	-0.247	40	0		CBABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]CCOC)s1	ZINC000225018840	352245865	/nfs/dbraw/zinc/24/58/65/352245865.db2.gz	PYPKQLDYTMXCME-UHFFFAOYSA-N	-1	0	294.358	-0.189	40	0		CBABRM
Cc1c([C@@H]2C[C@H](C(=O)[O-])N(C)S(=O)(=O)N2)cnn1C	ZINC000013997855	372755563	/nfs/dbraw/zinc/75/55/63/372755563.db2.gz	RONGMSYBKRMTSR-DTWKUNHWSA-N	-1	0	288.329	-0.607	40	0		CBABRM
CCc1nn2c([n-]1)nc(CSc1nnnn1C)cc2=O	ZINC000100071746	220200078	/nfs/dbraw/zinc/20/00/78/220200078.db2.gz	LXNHYMNXUAUKRM-UHFFFAOYSA-N	-1	0	292.328	-0.204	40	0		CBABRM
O=C([O-])CNC(=O)CSc1nnnn1-c1ccccc1	ZINC000000395717	169629340	/nfs/dbraw/zinc/62/93/40/169629340.db2.gz	JFWAUHPDWGYCOJ-UHFFFAOYSA-N	-1	0	293.308	-0.045	40	0		CBABRM
CCn1c(=O)[nH]c(=O)c2c1NC(=O)C[C@H]2C(=O)[O-]	ZINC000100434552	256840783	/nfs/dbraw/zinc/84/07/83/256840783.db2.gz	WKOAGSHQJGBMFP-SCSAIBSYSA-N	-1	0	253.214	-0.933	40	0		CBABRM
Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1CCC(=O)[O-]	ZINC000001556540	169713609	/nfs/dbraw/zinc/71/36/09/169713609.db2.gz	HDKXFTPLTJRHRP-UHFFFAOYSA-N	-1	0	278.268	-0.647	40	0		CBABRM
CC(=O)N1CCN(c2ncc(C(=O)[O-])cn2)CC1	ZINC000071571877	134970424	/nfs/dbraw/zinc/97/04/24/134970424.db2.gz	UXTMKCUJJHQOOB-UHFFFAOYSA-N	-1	0	250.258	-0.157	40	0		CBABRM
COCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@H]3C1=O	ZINC000005958119	292354802	/nfs/dbraw/zinc/35/48/02/292354802.db2.gz	GMXUANDJYZKPIU-WJZNIJOASA-N	-1	0	267.281	-0.111	40	0		CBABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2s1	ZINC000004706009	170002666	/nfs/dbraw/zinc/00/26/66/170002666.db2.gz	IHLGCRTYBDAHIA-KATARQTJSA-N	-1	0	299.304	-0.503	40	0	in-vitro	CBABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)NN1CCOCC1	ZINC000005382636	170092354	/nfs/dbraw/zinc/09/23/54/170092354.db2.gz	RSYQDTZLLQSHGK-RGOKHQFPSA-N	-1	0	268.269	-0.996	40	0		CBABRM
COC(=O)C1=C[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)[O-])C1	ZINC000096295901	419472362	/nfs/dbraw/zinc/47/23/62/419472362.db2.gz	QEIITRXHOIHGMT-JYFAAPFMSA-N	-1	0	260.242	-0.930	40	0	biogenic,in-vitro	CBABRM
C[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003999203	297648150	/nfs/dbraw/zinc/64/81/50/297648150.db2.gz	WOQRPBXJCRJRBC-KHIDNNIESA-N	-1	0	283.280	-0.376	40	0		CBABRM
O=C([O-])c1cccn(CCS(=O)(=O)NC2CC2)c1=O	ZINC000225792124	333182523	/nfs/dbraw/zinc/18/25/23/333182523.db2.gz	WGOMRYWIAGZPHF-UHFFFAOYSA-N	-1	0	286.309	-0.372	40	0		CBABRM
O=C([O-])[C@H](c1ccccc1)N1CCNS1(=O)=O	ZINC000082659497	178144849	/nfs/dbraw/zinc/14/48/49/178144849.db2.gz	PCHJNCDLMXRGGA-VIFPVBQESA-N	-1	0	256.283	-0.038	40	0		CBABRM
O=C([O-])[C@@H](c1ccccc1)N1CCNS1(=O)=O	ZINC000082659498	178145072	/nfs/dbraw/zinc/14/50/72/178145072.db2.gz	PCHJNCDLMXRGGA-SECBINFHSA-N	-1	0	256.283	-0.038	40	0		CBABRM
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001579639	351303826	/nfs/dbraw/zinc/30/38/26/351303826.db2.gz	HWMGTNOVUDIKRE-ZJUUUORDSA-N	-1	0	280.280	-0.400	40	0	endogenous,in-man	CBABRM
NC(=O)CC[C@@H](NC(=O)c1ccc(N)cc1)C(=O)[O-]	ZINC000002036153	351307070	/nfs/dbraw/zinc/30/70/70/351307070.db2.gz	ZDPIKEVTLBBVHC-SECBINFHSA-N	-1	0	265.269	-0.283	40	0		CBABRM
O=C([O-])Cn1ccc2nc(N3CCOCC3)ncc2c1=O	ZINC000020153814	351353403	/nfs/dbraw/zinc/35/34/03/351353403.db2.gz	DPVMFTAFZXGYFO-UHFFFAOYSA-N	-1	0	290.279	-0.287	40	0		CBABRM
O=C([O-])CS(=O)(=O)CC(=O)NCc1ccco1	ZINC000058252076	351558511	/nfs/dbraw/zinc/55/85/11/351558511.db2.gz	MLXRVCWNGHCEJF-UHFFFAOYSA-N	-1	0	261.255	-0.605	40	0		CBABRM
O=C([O-])C1CCN(S(=O)(=O)c2ccc[nH]c2=O)CC1	ZINC000096516495	351774463	/nfs/dbraw/zinc/77/44/63/351774463.db2.gz	VLJYQWASNNLNPF-UHFFFAOYSA-N	-1	0	286.309	-0.140	40	0		CBABRM
CCC(=O)N(CCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000217345227	352232597	/nfs/dbraw/zinc/23/25/97/352232597.db2.gz	WUYSJCVOAWGPMX-MRVPVSSYSA-N	-1	0	263.315	-0.113	40	0		CBABRM
NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCO	ZINC000217403416	352233334	/nfs/dbraw/zinc/23/33/34/352233334.db2.gz	ACCYSOQSGXEZNI-UHFFFAOYSA-N	-1	0	274.298	-0.174	40	0		CBABRM
Cn1c(=O)c(C(=O)[O-])cn(C2CCOCC2)c1=O	ZINC000409442608	353927890	/nfs/dbraw/zinc/92/78/90/353927890.db2.gz	YAKRHUYJUAQUHI-UHFFFAOYSA-N	-1	0	254.242	-0.403	40	0		CBABRM
CNC(=O)C[C@]1(COC)CCCN1C(=O)CCC(=O)[O-]	ZINC000585276930	355047559	/nfs/dbraw/zinc/04/75/59/355047559.db2.gz	SSBUNHUOHYYTIU-ZDUSSCGKSA-N	-1	0	286.328	-0.005	40	0		CBABRM
O=C([O-])CC1=C([O-])NC(N2CCSCC2)=[NH+]C1	ZINC000040175470	304077441	/nfs/dbraw/zinc/07/74/41/304077441.db2.gz	IVMVETYBVGQUEU-SSDOTTSWSA-N	-1	0	257.315	-0.388	40	0		CBABRM
O=C([O-])CC1=C([O-])NC(N2CCSCC2)=[NH+]C1	ZINC000040175469	304084451	/nfs/dbraw/zinc/08/44/51/304084451.db2.gz	IVMVETYBVGQUEU-ZETCQYMHSA-N	-1	0	257.315	-0.388	40	0		CBABRM
CNC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000003245964	372753239	/nfs/dbraw/zinc/75/32/39/372753239.db2.gz	XMTOEKGMPUSKLF-UHFFFAOYSA-N	-1	0	261.237	-0.159	40	0		CBABRM
CCn1ccc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)n1	ZINC000205674008	372864949	/nfs/dbraw/zinc/86/49/49/372864949.db2.gz	MNGHRSGTQLVIFJ-SECBINFHSA-N	-1	0	253.258	-0.171	40	0		CBABRM
Cc1nc(CN(C)S(C)(=O)=O)[nH]c(=O)c1CC(=O)[O-]	ZINC000223179089	372874469	/nfs/dbraw/zinc/87/44/69/372874469.db2.gz	WEZIJJQYOXLZPK-UHFFFAOYSA-N	-1	0	289.313	-0.903	40	0		CBABRM
O=C([O-])CCC(=O)NC[C@]1(O)CCN(c2cnccn2)C1	ZINC000257336853	190036306	/nfs/dbraw/zinc/03/63/06/190036306.db2.gz	YQHOEFWHADRKRS-CYBMUJFWSA-N	-1	0	294.311	-0.601	40	0		CBABRM
O=C([O-])c1cccn([C@@H]2CCS(=O)(=O)C2)c1=O	ZINC000043593445	304271773	/nfs/dbraw/zinc/27/17/73/304271773.db2.gz	OAKYPFWKSOIFLM-SSDOTTSWSA-N	-1	0	257.267	-0.094	40	0		CBABRM
C[C@@H](C(=O)N1CCOCC1)[C@@H]1SC(=O)[N-]C1=O	ZINC000004316935	169956928	/nfs/dbraw/zinc/95/69/28/169956928.db2.gz	IZMUMBFIBIIFSV-RQJHMYQMSA-N	-1	0	258.299	-0.167	40	0		CBABRM
[NH3+][C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000014824920	170646559	/nfs/dbraw/zinc/64/65/59/170646559.db2.gz	CIQHWLTYGMYQQR-MRVPVSSYSA-N	-1	0	261.255	-0.177	40	0		CBABRM
Cn1cc(CNC(=O)c2nn(C)cc2C(=O)[O-])cn1	ZINC000020319136	171148465	/nfs/dbraw/zinc/14/84/65/171148465.db2.gz	GMFJDSQPIALAES-UHFFFAOYSA-N	-1	0	263.257	-0.218	40	0		CBABRM
[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027731575	544418065	/nfs/dbraw/zinc/41/80/65/544418065.db2.gz	NALWOULWGHTVDA-NXEZZACHSA-N	-1	0	296.279	-0.694	40	0	endogenous,in-man	CBABRM
C[C@H]1CCCCN1C(=O)CS(=O)(=O)CC(=O)[O-]	ZINC000096509664	419476745	/nfs/dbraw/zinc/47/67/45/419476745.db2.gz	NPTLCVQQSVQNNX-QMMMGPOBSA-N	-1	0	263.315	-0.113	40	0		CBABRM
CN1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1	ZINC000013882331	290028141	/nfs/dbraw/zinc/02/81/41/290028141.db2.gz	JUQMLSGOTNKJKI-ZDCRXTMVSA-N	-1	0	268.313	-0.361	40	0		CBABRM
Cc1c([C@H]2C[C@@H](C(=O)[O-])N(C)S(=O)(=O)N2)cnn1C	ZINC000035360893	301007520	/nfs/dbraw/zinc/00/75/20/301007520.db2.gz	RONGMSYBKRMTSR-BDAKNGLRSA-N	-1	0	288.329	-0.607	40	0		CBABRM
C[C@@H](O)[C@@H](NC(=O)Nc1ncnc2[nH]cnc21)C(=O)[O-]	ZINC000001728072	351305533	/nfs/dbraw/zinc/30/55/33/351305533.db2.gz	LRLURXLUACWPAF-RFZPGFLSSA-N	-1	0	280.244	-0.692	40	0		CBABRM
O=C([O-])[C@@H]1CCN(Cc2oc(CO)cc(=O)c2O)C1	ZINC000001707744	351306066	/nfs/dbraw/zinc/30/60/66/351306066.db2.gz	RFRLLLYAWDZXLD-SSDOTTSWSA-N	-1	0	269.253	-0.256	40	0	in-vitro	CBABRM
C[C@@H](C(=O)N1CCOCC1)[C@H]1SC(=O)[N-]C1=O	ZINC000004316930	351317820	/nfs/dbraw/zinc/31/78/20/351317820.db2.gz	IZMUMBFIBIIFSV-RNFRBKRXSA-N	-1	0	258.299	-0.167	40	0		CBABRM
O=C([O-])c1ccc(NC(=O)C[C@H]2NCCNC2=O)cc1	ZINC000006472082	351325790	/nfs/dbraw/zinc/32/57/90/351325790.db2.gz	IGGAURVYJCQJNI-SNVBAGLBSA-N	-1	0	277.280	-0.199	40	0		CBABRM
NS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1	ZINC000013276895	351336399	/nfs/dbraw/zinc/33/63/99/351336399.db2.gz	XZDSKIGTYGPVSZ-UHFFFAOYSA-N	-1	0	260.271	-0.564	40	0		CBABRM
NS(=O)(=O)c1ccc2c(c1)[nH]cc(C(=O)[O-])c2=O	ZINC000027518702	351368085	/nfs/dbraw/zinc/36/80/85/351368085.db2.gz	JOIHURFQPHXDFA-UHFFFAOYSA-N	-1	0	268.250	-0.126	40	0		CBABRM
Cc1nc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])C2)cn1C	ZINC000062132739	351574660	/nfs/dbraw/zinc/57/46/60/351574660.db2.gz	XOWMFVTYMINSSU-MRVPVSSYSA-N	-1	0	273.314	-0.176	40	0		CBABRM
Cn1cnc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])C2)c1	ZINC000062132755	351574790	/nfs/dbraw/zinc/57/47/90/351574790.db2.gz	WUVKUSHXTUGOCB-SSDOTTSWSA-N	-1	0	259.287	-0.485	40	0		CBABRM
O=C([O-])[C@H](Cn1ccc(=O)[nH]c1=O)NC(=O)C1CCCC1	ZINC000067896236	351612951	/nfs/dbraw/zinc/61/29/51/351612951.db2.gz	NDUYBZNXWIUCHG-VIFPVBQESA-N	-1	0	295.295	-0.704	40	0	biogenic,in-vitro	CBABRM
CC(C)(C)OC(=O)[C@@H](N)C(=O)N1CCC(C(=O)[O-])CC1	ZINC000096028492	351772217	/nfs/dbraw/zinc/77/22/17/351772217.db2.gz	RXIRGOYKISQCDW-VIFPVBQESA-N	-1	0	286.328	-0.021	40	0		CBABRM
O=C([O-])[C@@H]1CCN(S(=O)(=O)c2ccc[nH]c2=O)C1	ZINC000096516510	351774690	/nfs/dbraw/zinc/77/46/90/351774690.db2.gz	BSRYWLCBFMFKJH-SSDOTTSWSA-N	-1	0	272.282	-0.530	40	0		CBABRM
CC[N-]S(=O)(=O)c1nnc(NC(C)=O)s1	ZINC000224958913	352246032	/nfs/dbraw/zinc/24/60/32/352246032.db2.gz	KJBMLRORONTFMH-UHFFFAOYSA-N	-1	0	250.305	-0.205	40	0		CBABRM
O=C([O-])C12C3C4C1C1C2C3C41C(=O)N1CCOCC1	ZINC000329780380	304035004	/nfs/dbraw/zinc/03/50/04/304035004.db2.gz	SHIBXKANMPGROO-UHFFFAOYSA-N	-1	0	261.277	-0.332	40	0		CBABRM
O=C([O-])CCC(=O)N1CC[C@@](O)(CN2CCOCC2)C1	ZINC000257262801	304044780	/nfs/dbraw/zinc/04/47/80/304044780.db2.gz	LMZBVMSSAOVNEU-CYBMUJFWSA-N	-1	0	286.328	-0.853	40	0		CBABRM
CNc1cc(C(F)(F)F)nc(NCC(=O)[O-])n1	ZINC000329028551	202160616	/nfs/dbraw/zinc/16/06/16/202160616.db2.gz	PVSRHSCWOLKYRI-UHFFFAOYSA-N	-1	0	250.180	-0.123	40	0		CBABRM
CCn1cc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)cn1	ZINC000205673945	372865434	/nfs/dbraw/zinc/86/54/34/372865434.db2.gz	LZGGQYVSMYVVFS-SECBINFHSA-N	-1	0	253.258	-0.171	40	0		CBABRM
NS(=O)(=O)c1ccc(N2N=C(C(=O)[O-])CC2=O)cc1	ZINC000217700982	372868595	/nfs/dbraw/zinc/86/85/95/372868595.db2.gz	ZYJLPEXOLYEPLV-UHFFFAOYSA-N	-1	0	283.265	-0.077	40	0		CBABRM
CO[C@H]1C[C@H](n2cc(C(=O)[O-])ccc2=O)[C@@H](CO)O1	ZINC000257337561	190036022	/nfs/dbraw/zinc/03/60/22/190036022.db2.gz	YTHYFBPQQWHFFB-IQJOONFLSA-N	-1	0	269.253	-0.159	40	0		CBABRM
O=C([O-])[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]2OCCCN2C(=O)[C@H]13	ZINC000100840272	304210662	/nfs/dbraw/zinc/21/06/62/304210662.db2.gz	IUOYQEHMOHDDDU-GEIIOQGVSA-N	-1	0	251.238	-0.401	40	0		CBABRM
O=C([O-])c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000002115539	304248635	/nfs/dbraw/zinc/24/86/35/304248635.db2.gz	HLDUHCYBUVVDOT-ZNSHCXBVSA-N	-1	0	269.253	-0.764	40	0		CBABRM
O=C([O-])C[C@@H]([NH2+]C[C@@H](O)COc1ccccc1)C(=O)[O-]	ZINC000005604089	260018591	/nfs/dbraw/zinc/01/85/91/260018591.db2.gz	IYOBRPYAMVJOPX-MWLCHTKSSA-N	-1	0	283.280	-0.056	40	0		CBABRM
O=C([O-])CCCNC(=S)N[C@H]1CCS(=O)(=O)C1	ZINC000005612962	170119722	/nfs/dbraw/zinc/11/97/22/170119722.db2.gz	UFMVTKZPFSGCEL-ZETCQYMHSA-N	-1	0	280.371	-0.498	40	0		CBABRM
CC(C)S[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000036474597	411623924	/nfs/dbraw/zinc/62/39/24/411623924.db2.gz	OJOYPVVEPQFPPZ-MNDKRXPHSA-N	-1	0	252.288	-0.980	40	0		CBABRM
O=C([O-])[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000013523496	170557941	/nfs/dbraw/zinc/55/79/41/170557941.db2.gz	XXJOOMMTHULGSD-LIJGXYGRSA-N	-1	0	286.305	-0.329	40	0		CBABRM
CCN(Cc1ncc(C(=O)[O-])c(=O)[nH]1)S(C)(=O)=O	ZINC000020134292	171021890	/nfs/dbraw/zinc/02/18/90/171021890.db2.gz	ZEAHUGQUVARKKJ-UHFFFAOYSA-N	-1	0	275.286	-0.750	40	0		CBABRM
C[C@H]1CCCN(C(=O)CS(=O)(=O)CC(=O)[O-])C1	ZINC000096509666	419475864	/nfs/dbraw/zinc/47/58/64/419475864.db2.gz	IEBIEOGWYFACCG-QMMMGPOBSA-N	-1	0	263.315	-0.256	40	0		CBABRM
Cn1cc(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O	ZINC000012647516	260062980	/nfs/dbraw/zinc/06/29/80/260062980.db2.gz	KJYBRIOPGVPXAC-UHFFFAOYSA-N	-1	0	295.320	-0.115	40	0		CBABRM
CC1(C)O[C@H]2O[C@@H](CO)[C@H]([N-]C(=O)C(F)(F)F)[C@H]2O1	ZINC000004983966	281419337	/nfs/dbraw/zinc/41/93/37/281419337.db2.gz	KQVNKVHOTHUJCR-VWDOSNQTSA-N	-1	0	285.218	-0.098	40	0		CBABRM
CO[C@H]1O[C@@H](O)[C@@H]([N-]C(=O)C(F)(F)F)C[C@H]1O	ZINC000004945838	294681612	/nfs/dbraw/zinc/68/16/12/294681612.db2.gz	QMQQKAKOUZFTNO-KCDKBNATSA-N	-1	0	259.180	-0.894	40	0		CBABRM
C[C@H](NC(=O)CC(=O)[O-])C(=O)Nc1ccccc1C(N)=O	ZINC000225449926	299037944	/nfs/dbraw/zinc/03/79/44/299037944.db2.gz	GQSKRVQYDWZFKS-ZETCQYMHSA-N	-1	0	293.279	-0.297	40	0	biogenic,in-vitro	CBABRM
C[C@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000001856103	300643707	/nfs/dbraw/zinc/64/37/07/300643707.db2.gz	WOQRPBXJCRJRBC-YKWXUGINSA-N	-1	0	283.280	-0.376	40	0		CBABRM
Cn1nc(C(=O)NCC(=O)[O-])c2ccccc2c1=O	ZINC000015021552	303042349	/nfs/dbraw/zinc/04/23/49/303042349.db2.gz	TUSONUJLTMWTEK-UHFFFAOYSA-N	-1	0	261.237	-0.252	40	0		CBABRM
O=C([O-])[C@@H]1CS(=O)(=O)[C@@H](C(F)F)CC(=O)N1	ZINC000225806513	333182505	/nfs/dbraw/zinc/18/25/05/333182505.db2.gz	UEQBGTQHFZHXIY-IUYQGCFVSA-N	-1	0	257.214	-0.992	40	0		CBABRM
O=C([O-])[C@H]1CS(=O)(=O)[C@H](C(F)(F)F)CC(=O)N1	ZINC000225806481	333182527	/nfs/dbraw/zinc/18/25/27/333182527.db2.gz	MQCHYVXLSULOKQ-DMTCNVIQSA-N	-1	0	275.204	-0.695	40	0		CBABRM
Cc1nc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cn1C	ZINC000050253057	527009112	/nfs/dbraw/zinc/00/91/12/527009112.db2.gz	ZUAPTCVOHGNQSH-MRVPVSSYSA-N	-1	0	273.314	-0.034	40	0		CBABRM
NC(=O)[C@@H](COS(=O)(=O)[O-])NCc1ccccc1	ZINC000001671323	351304962	/nfs/dbraw/zinc/30/49/62/351304962.db2.gz	OUUXWNGKXFYRCM-SECBINFHSA-N	-1	0	274.298	-0.551	40	0		CBABRM
O=C([O-])CNOCN1C(=O)c2ccccc2C1=O	ZINC000001873098	351307195	/nfs/dbraw/zinc/30/71/95/351307195.db2.gz	IBKJCMBEASQTIJ-UHFFFAOYSA-N	-1	0	250.210	-0.154	40	0		CBABRM
O=C([O-])c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000004000051	351315598	/nfs/dbraw/zinc/31/55/98/351315598.db2.gz	HLDUHCYBUVVDOT-GWOFURMSSA-N	-1	0	269.253	-0.764	40	0		CBABRM
C[C@H](C(=O)N1CCOCC1)[C@@H]1SC(=O)[N-]C1=O	ZINC000004316932	351317749	/nfs/dbraw/zinc/31/77/49/351317749.db2.gz	IZMUMBFIBIIFSV-BQBZGAKWSA-N	-1	0	258.299	-0.167	40	0		CBABRM
O=C([O-])c1cccc(NC(=O)C[C@H]2NCCNC2=O)c1	ZINC000006471622	351325724	/nfs/dbraw/zinc/32/57/24/351325724.db2.gz	OOHLSQVURIYCNX-SNVBAGLBSA-N	-1	0	277.280	-0.199	40	0		CBABRM
Nc1c(C(=O)[O-])cnn1-c1ccc(S(N)(=O)=O)cc1	ZINC000015021052	351340574	/nfs/dbraw/zinc/34/05/74/351340574.db2.gz	ZGJYEUOXVSIVLT-UHFFFAOYSA-N	-1	0	282.281	-0.200	40	0		CBABRM
COc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1	ZINC000019074359	351347474	/nfs/dbraw/zinc/34/74/74/351347474.db2.gz	NUGMDZCFJLZWGK-VIFPVBQESA-N	-1	0	266.253	-0.246	40	0		CBABRM
Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)[O-]	ZINC000044831551	351445694	/nfs/dbraw/zinc/44/56/94/351445694.db2.gz	APIZLFHYSUJPNI-UHFFFAOYSA-N	-1	0	266.301	-0.336	40	0		CBABRM
Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)[O-]	ZINC000044831554	351446713	/nfs/dbraw/zinc/44/67/13/351446713.db2.gz	OMGDLUSWRJZKCX-UHFFFAOYSA-N	-1	0	253.258	-0.251	40	0		CBABRM
Cn1nc(C(=O)[O-])cc1OCC(=O)N1CCOCC1	ZINC000057332083	351553799	/nfs/dbraw/zinc/55/37/99/351553799.db2.gz	RTAGBMSRGKMGJJ-UHFFFAOYSA-N	-1	0	269.257	-0.644	40	0		CBABRM
CCS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000072265566	351645284	/nfs/dbraw/zinc/64/52/84/351645284.db2.gz	CJWSSJWFWPXUAE-IUCAKERBSA-N	-1	0	292.357	-0.220	40	0		CBABRM
Cc1cc(=O)n2nc(N3CC[C@H](C(=O)[O-])C3)[nH]c2n1	ZINC000096516064	351775094	/nfs/dbraw/zinc/77/50/94/351775094.db2.gz	RXDMPFWYAHLNLG-ZETCQYMHSA-N	-1	0	263.257	-0.363	40	0		CBABRM
CCCn1c(=O)[nH]c(=O)c2c1NC(=O)C[C@@H]2C(=O)[O-]	ZINC000100435006	351780911	/nfs/dbraw/zinc/78/09/11/351780911.db2.gz	FEVWJEHJSWMBMD-YFKPBYRVSA-N	-1	0	267.241	-0.543	40	0		CBABRM
Cc1[n-]n(-c2nc(C)cc(=O)[nH]2)c(=O)c1CCO	ZINC000102956353	351786066	/nfs/dbraw/zinc/78/60/66/351786066.db2.gz	IHOGLABOOGETNQ-UHFFFAOYSA-N	-1	0	250.258	-0.187	40	0		CBABRM
Cc1cc(C(=O)[O-])c(=O)n(CC(=O)NC[C@@H]2CCCO2)n1	ZINC000225961771	352251259	/nfs/dbraw/zinc/25/12/59/352251259.db2.gz	LYRUSKMXVHWSSB-VIFPVBQESA-N	-1	0	295.295	-0.455	40	0		CBABRM
O=C([O-])CN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421856	354935214	/nfs/dbraw/zinc/93/52/14/354935214.db2.gz	SBPROZDKNFBGJH-NEPJUHHUSA-N	-1	0	299.348	-0.269	40	0		CBABRM
O=C([O-])c1ccc(NN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575421535	354935372	/nfs/dbraw/zinc/93/53/72/354935372.db2.gz	QZWWFRSVSRLUPX-VHSXEESVSA-N	-1	0	286.309	-0.541	40	0		CBABRM
Cn1c(=O)c2cc(F)ccc2n(CC(=O)[O-])c1=O	ZINC000575415177	354935462	/nfs/dbraw/zinc/93/54/62/354935462.db2.gz	RHJIHAPOYUXABV-UHFFFAOYSA-N	-1	0	252.201	-0.076	40	0		CBABRM
C[C@@H](O)N(C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])[C@H](C)O	ZINC000584577612	355032110	/nfs/dbraw/zinc/03/21/10/355032110.db2.gz	SEPMLXIOOAVSEU-HRDYMLBCSA-N	-1	0	292.332	-0.057	40	0		CBABRM
CNC(=O)C[C@@]1(COC)CCCN1C(=O)CCC(=O)[O-]	ZINC000585276916	355047158	/nfs/dbraw/zinc/04/71/58/355047158.db2.gz	SSBUNHUOHYYTIU-CYBMUJFWSA-N	-1	0	286.328	-0.005	40	0		CBABRM
[NH3+][C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000002564475	372753508	/nfs/dbraw/zinc/75/35/08/372753508.db2.gz	KDGAYJIGGCDHPH-UWVGGRQHSA-N	-1	0	280.280	-0.400	40	0	endogenous,in-man	CBABRM
CC(=O)NC[C@@H]1CC[C@H](CC(=O)[O-])N1S(C)(=O)=O	ZINC000205675068	372865121	/nfs/dbraw/zinc/86/51/21/372865121.db2.gz	AZSNMUUUBCXBNI-BDAKNGLRSA-N	-1	0	278.330	-0.610	40	0		CBABRM
CNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000217706617	372868848	/nfs/dbraw/zinc/86/88/48/372868848.db2.gz	QKVIXIWBAFMASV-UHFFFAOYSA-N	-1	0	274.298	-0.303	40	0		CBABRM
O=C([O-])CN1CCO[C@H](CCc2cc(=O)[nH]cn2)C1	ZINC000257287836	190027070	/nfs/dbraw/zinc/02/70/70/190027070.db2.gz	PRRTUOPXNWHJMJ-SNVBAGLBSA-N	-1	0	267.285	-0.100	40	0		CBABRM
O=C([O-])[C@H]1[C@@H](C(=O)N2CCOCC2)[C@H]2C=C[C@@H]1O2	ZINC000071792693	304209362	/nfs/dbraw/zinc/20/93/62/304209362.db2.gz	FPLBPRMBENXSGL-XFWSIPNHSA-N	-1	0	253.254	-0.501	40	0		CBABRM
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2s1	ZINC000004706010	170002527	/nfs/dbraw/zinc/00/25/27/170002527.db2.gz	IHLGCRTYBDAHIA-QEYWKRMJSA-N	-1	0	299.304	-0.503	40	0	in-vitro	CBABRM
CN(C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1	ZINC000005509125	170105929	/nfs/dbraw/zinc/10/59/29/170105929.db2.gz	PMZZXSSRVVWKEH-ZJUUUORDSA-N	-1	0	288.325	-0.431	40	0		CBABRM
COc1cc(C(=O)N[C@@H](CO)C(=O)[O-])cc(OC)c1OC	ZINC000005720165	170132864	/nfs/dbraw/zinc/13/28/64/170132864.db2.gz	NHCKBRBBKLUKHB-QMMMGPOBSA-N	-1	0	299.279	-0.112	40	0		CBABRM
O=C([O-])c1ccccc1S(=O)(=O)n1ccc(=O)[nH]c1=O	ZINC000005771797	170139284	/nfs/dbraw/zinc/13/92/84/170139284.db2.gz	OIEMQDYLZDDGGU-UHFFFAOYSA-N	-1	0	296.260	-0.528	40	0		CBABRM
Cn1nnnc1SCc1cc(=O)n2nc[n-]c2n1	ZINC000010157053	170399122	/nfs/dbraw/zinc/39/91/22/170399122.db2.gz	CXKVYQAPMAUAAF-UHFFFAOYSA-N	-1	0	264.274	-0.767	40	0		CBABRM
CCS(=O)(=O)N1CCN(CCC(=O)[O-])CC1	ZINC000020183693	171046528	/nfs/dbraw/zinc/04/65/28/171046528.db2.gz	ONYUUILRIBAIRA-UHFFFAOYSA-N	-1	0	250.320	-0.572	40	0		CBABRM
CCCCCC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000067896215	175800757	/nfs/dbraw/zinc/80/07/57/175800757.db2.gz	YNGHHKZISYCPRH-VIFPVBQESA-N	-1	0	297.311	-0.314	40	0	biogenic,in-vitro	CBABRM
O=C([O-])CCC(=O)NC[C@H]1Cn2ccnc2CO1	ZINC000096269281	419475772	/nfs/dbraw/zinc/47/57/72/419475772.db2.gz	DSGZIIKRJBSDOG-QMMMGPOBSA-N	-1	0	253.258	-0.237	40	0	biogenic,in-vitro	CBABRM
CN1CCN(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])CC1	ZINC000006126036	290048813	/nfs/dbraw/zinc/04/88/13/290048813.db2.gz	DTHXGCCOONLCLN-KXNHARMFSA-N	-1	0	279.340	-0.212	40	0		CBABRM
C[C@@]12C=C[C@]3(O1)[C@H]1OCCCN1C(=O)[C@H]3[C@H]2C(=O)[O-]	ZINC000004045352	297928837	/nfs/dbraw/zinc/92/88/37/297928837.db2.gz	JYQCSJSOEZQAJI-YMEVDKQGSA-N	-1	0	265.265	-0.011	40	0		CBABRM
CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1	ZINC000002747589	290023058	/nfs/dbraw/zinc/02/30/58/290023058.db2.gz	SLKUSNFTDNBOIZ-VLEAKVRGSA-N	-1	0	266.297	-0.585	40	0		CBABRM
CC(C)C(=O)Nc1nc2c(ncn2CC(=O)[O-])c(=O)[nH]1	ZINC000091301461	180128747	/nfs/dbraw/zinc/12/87/47/180128747.db2.gz	GULSZAIMYPQTIP-UHFFFAOYSA-N	-1	0	279.256	-0.201	40	0		CBABRM
C[C@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[O-]	ZINC000001677746	351304704	/nfs/dbraw/zinc/30/47/04/351304704.db2.gz	HFDKLMISLDBFIP-WCBMZHEXSA-N	-1	0	273.310	-0.060	40	0		CBABRM
O=C([N-]CC[NH2+]CC[N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000001649629	351304987	/nfs/dbraw/zinc/30/49/87/351304987.db2.gz	RUXQXYHBGKXTHQ-UHFFFAOYSA-N	-1	0	295.183	-0.067	40	0		CBABRM
CCOC(=O)c1c([O-])[n+]([O-])c2ccc(OC)cc2[n+]1[O-]	ZINC000002274317	351308278	/nfs/dbraw/zinc/30/82/78/351308278.db2.gz	JHVXPZIBIBATQC-UHFFFAOYSA-N	-1	0	280.236	-0.003	40	0		CBABRM
Nc1cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc1O	ZINC000002540000	351309009	/nfs/dbraw/zinc/30/90/09/351309009.db2.gz	SLLSIPBBZZFAKY-UHFFFAOYSA-N	-1	0	297.310	-0.433	40	0		CBABRM
O=C([O-])CNC(=O)CNC(=O)c1ccccc1O	ZINC000002689481	351309943	/nfs/dbraw/zinc/30/99/43/351309943.db2.gz	YTOBMCBKPPVZEJ-UHFFFAOYSA-N	-1	0	252.226	-0.677	40	0		CBABRM
O=C([O-])c1ccc(NC(=O)C[C@@H]2NCCNC2=O)cc1	ZINC000006472084	351324989	/nfs/dbraw/zinc/32/49/89/351324989.db2.gz	IGGAURVYJCQJNI-JTQLQIEISA-N	-1	0	277.280	-0.199	40	0		CBABRM
O=C([O-])c1ccc(NC(=O)C[C@H]([NH2+]CCO)C(=O)[O-])cc1	ZINC000016778890	351345000	/nfs/dbraw/zinc/34/50/00/351345000.db2.gz	NTCVUMHYBCEWFD-JTQLQIEISA-N	-1	0	296.279	-0.252	40	0		CBABRM
NS(=O)(=O)c1ccc(CN2C[C@H](C(=O)[O-])CC2=O)cc1	ZINC000019266576	351349428	/nfs/dbraw/zinc/34/94/28/351349428.db2.gz	HRLFDRSFTODIRL-SECBINFHSA-N	-1	0	298.320	-0.233	40	0		CBABRM
Cc1nnc(S[C@@H]2CCS(=O)(=O)C2)[n-]c1=O	ZINC000217341136	352232294	/nfs/dbraw/zinc/23/22/94/352232294.db2.gz	PEHFGVJFBFMXJU-ZCFIWIBFSA-N	-1	0	261.328	-0.247	40	0		CBABRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)COCCO	ZINC000247449418	352347571	/nfs/dbraw/zinc/34/75/71/352347571.db2.gz	ZHDAZVRBWOZTDR-NSHDSACASA-N	-1	0	267.281	-0.193	40	0		CBABRM
CO[C@@H]1C[C@@H]2C(=O)O[C@H](C(=O)[O-])[C@@H]2[C@H](OC)[C@H]1OC	ZINC000247949351	352349610	/nfs/dbraw/zinc/34/96/10/352349610.db2.gz	LEIAHOOEPZPKFU-COQVWMOOSA-N	-1	0	274.269	-0.323	40	0		CBABRM
COC(=O)c1nc(Br)[n-]c1C(=O)OC	ZINC000329067276	352787994	/nfs/dbraw/zinc/78/79/94/352787994.db2.gz	YHGMKMXFGSKPIS-VKHMYHEASA-N	-1	0	263.047	-0.094	40	0		CBABRM
Cc1cc(C(=O)[O-])c(=O)n(CC(=O)NC[C@H]2CCCO2)n1	ZINC000225961783	189768085	/nfs/dbraw/zinc/76/80/85/189768085.db2.gz	LYRUSKMXVHWSSB-SECBINFHSA-N	-1	0	295.295	-0.455	40	0		CBABRM
O=C([O-])[C@@H]1[C@H]2C[C@@H]3[C@H](OC(=O)[C@H]13)[C@@H]2N1C(=O)CCC1=O	ZINC000004974669	304162468	/nfs/dbraw/zinc/16/24/68/304162468.db2.gz	YJPMBTHSNPTICB-HQTRYBCRSA-N	-1	0	279.248	-0.604	40	0		CBABRM
CCOC(=O)Cc1cnc(S(C)(=O)=O)[n-]c1=O	ZINC000040546618	372760724	/nfs/dbraw/zinc/76/07/24/372760724.db2.gz	IZXYSVLCHXREBC-UHFFFAOYSA-N	-1	0	260.271	-0.721	40	0		CBABRM
COC(=O)C1=C[C@H](O)[C@H](O)[C@H](O[C@@H](C)C(=O)[O-])C1	ZINC000096295899	256792778	/nfs/dbraw/zinc/79/27/78/256792778.db2.gz	QEIITRXHOIHGMT-DBNIFQIXSA-N	-1	0	260.242	-0.930	40	0	biogenic,in-vitro	CBABRM
O=C([O-])C[C@@H]([NH2+]C[C@H](O)COc1ccccc1)C(=O)[O-]	ZINC000005604104	170118991	/nfs/dbraw/zinc/11/89/91/170118991.db2.gz	IYOBRPYAMVJOPX-GXSJLCMTSA-N	-1	0	283.280	-0.056	40	0		CBABRM
NS(=O)(=O)c1ccc(-n2nn[n-]c2=S)cc1	ZINC000006528090	170210881	/nfs/dbraw/zinc/21/08/81/170210881.db2.gz	NZTVIVQQYCNWHY-UHFFFAOYSA-N	-1	0	257.300	-0.402	40	0		CBABRM
NC(=O)COc1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1	ZINC000008732553	170351575	/nfs/dbraw/zinc/35/15/75/170351575.db2.gz	GHWAJSJDLRAVMH-QMMMGPOBSA-N	-1	0	278.264	-0.012	40	0		CBABRM
O=C([O-])CCc1ccc(S(=O)(=O)NCCO)cc1	ZINC000035598654	411624201	/nfs/dbraw/zinc/62/42/01/411624201.db2.gz	QFCCYZLTYHTMLI-UHFFFAOYSA-N	-1	0	273.310	-0.026	40	0		CBABRM
CS(=O)(=O)NCCNc1ccc(C(=O)[O-])cn1	ZINC000036733349	172664318	/nfs/dbraw/zinc/66/43/18/172664318.db2.gz	XZLUTYLWUKOGGB-UHFFFAOYSA-N	-1	0	259.287	-0.259	40	0		CBABRM
CCS(=O)(=O)N1CCCC[C@@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000072265565	176352136	/nfs/dbraw/zinc/35/21/36/176352136.db2.gz	CJWSSJWFWPXUAE-DTWKUNHWSA-N	-1	0	292.357	-0.220	40	0		CBABRM
CC(C)S(=O)(=O)N1CCN(CCC(=O)[O-])CC1	ZINC000037657445	419414385	/nfs/dbraw/zinc/41/43/85/419414385.db2.gz	KGOIINLXSQWVIJ-UHFFFAOYSA-N	-1	0	264.347	-0.183	40	0		CBABRM
Nc1nc2nn(-c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000008580910	303233638	/nfs/dbraw/zinc/23/36/38/303233638.db2.gz	KSUYFZWDGGARJN-UHFFFAOYSA-N	-1	0	272.224	-0.385	40	0		CBABRM
CNS(=O)(=O)CCn1cccc(C(=O)[O-])c1=O	ZINC000225791991	333182347	/nfs/dbraw/zinc/18/23/47/333182347.db2.gz	MIWITMPXUBAVRH-UHFFFAOYSA-N	-1	0	260.271	-0.904	40	0		CBABRM