smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[S@](=O)CCC[N-]C(=S)SC[C@H](N)C(=O)[O-]	ZINC000090556763	180003515	/nfs/dbraw/zinc/00/35/15/180003515.db2.gz	TVMBFSAEYQAFEF-XABCROFNSA-N	-2	3	284.428	-0.225	10	0		CBAEHL
CCOC(=O)N(CC(=O)OC)CP(=O)([O-])[O-]	ZINC000003096039	351310997	/nfs/dbraw/zinc/31/09/97/351310997.db2.gz	JRTGVDKQTWRSFU-UHFFFAOYSA-N	-2	3	255.163	-0.247	10	0		CBAEHL
Cc1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])n1C	ZINC000003101802	351311094	/nfs/dbraw/zinc/31/10/94/351311094.db2.gz	LTJSUFSMUMFWOB-UHFFFAOYSA-O	-3	3	285.153	-0.697	10	0		CBAEHL
CC[C@@H](COC)[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000079741584	351694423	/nfs/dbraw/zinc/69/44/23/351694423.db2.gz	NZKCJSIWZZAUMF-LURJTMIESA-N	-2	3	277.302	-0.189	10	0		CBAEHL
CC1([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCOCC1	ZINC000229893204	352268630	/nfs/dbraw/zinc/26/86/30/352268630.db2.gz	WNVUXKBOENNQND-UHFFFAOYSA-N	-2	3	289.313	-0.045	10	0		CBAEHL
Cc1ncc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)s1	ZINC000230012426	352269284	/nfs/dbraw/zinc/26/92/84/352269284.db2.gz	XMPCXJQZBZCMFX-CLZZGJSISA-N	-2	3	280.327	-0.436	10	0		CBAEHL
CC(C)C[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244563	171097826	/nfs/dbraw/zinc/09/78/26/171097826.db2.gz	VIAMPUJUGOTAMP-SSDOTTSWSA-N	-2	3	269.257	-0.708	10	0		CBAEHL
NC(=O)C[C@H](NC(=O)c1ccccc1[O-])C(=O)[O-]	ZINC000022141455	171354909	/nfs/dbraw/zinc/35/49/09/171354909.db2.gz	WYQHKPGYIQYFSA-ZETCQYMHSA-N	-2	3	252.226	-0.549	10	0		CBAEHL
N[C@@H](CSCC(=O)NCCCC(=O)[O-])C(=O)[O-]	ZINC000035296320	172108794	/nfs/dbraw/zinc/10/87/94/172108794.db2.gz	IOWLIINHWHUXGU-LURJTMIESA-N	-2	3	264.303	-0.888	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]C[C@H]1CCCOC1	ZINC000038044649	174052770	/nfs/dbraw/zinc/05/27/70/174052770.db2.gz	ILKNTQDQPBNKAI-SSDOTTSWSA-N	-2	3	289.313	-0.187	10	0		CBAEHL
C[C@H]([N-]S(=O)(=O)c1cc(N)cc(F)c1)c1nn[n-]n1	ZINC000071402989	176154919	/nfs/dbraw/zinc/15/49/19/176154919.db2.gz	VAGDAOMAOZPUCU-YFKPBYRVSA-N	-2	3	286.292	-0.040	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@@H]1C[C@H]2CC[C@@H]1O2	ZINC000132260182	544459602	/nfs/dbraw/zinc/45/96/02/544459602.db2.gz	OBVIYAADBLVFGA-NJUXHZRNSA-N	-2	3	287.297	-0.294	10	0		CBAEHL
C[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])[C@@H]1CCCO1	ZINC000037732008	419415068	/nfs/dbraw/zinc/41/50/68/419415068.db2.gz	KSEUJWDPDFIFLW-SVRRBLITSA-N	-2	3	289.313	-0.046	10	0		CBAEHL
CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000069485824	574048872	/nfs/dbraw/zinc/04/88/72/574048872.db2.gz	SNFUTDLOCQQRQD-BKPPORCPSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-vitro	CBAEHL
CSCC[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034383085	571751952	/nfs/dbraw/zinc/75/19/52/571751952.db2.gz	ADHNYKZHPOEULM-RQJHMYQMSA-N	-2	3	278.330	-0.499	10	0	endogenous,in-man	CBAEHL
N[C@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000032839149	571745551	/nfs/dbraw/zinc/74/55/51/571745551.db2.gz	KDGAYJIGGCDHPH-NXEZZACHSA-N	-2	3	280.280	-0.400	10	0	endogenous,in-man	CBAEHL
CSCC[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050027251	571766988	/nfs/dbraw/zinc/76/69/88/571766988.db2.gz	DYDKXJWQCIVTMR-RITPCOANSA-N	-2	3	264.303	-0.889	10	0	endogenous,in-man	CBAEHL
CSCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037732001	351402983	/nfs/dbraw/zinc/40/29/83/351402983.db2.gz	BKYPKBLCDLPWHK-UHFFFAOYSA-N	-2	3	265.316	-0.251	10	0		CBAEHL
COCCCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000044659145	351445894	/nfs/dbraw/zinc/44/58/94/351445894.db2.gz	NIRNVQVIRDGHKF-UHFFFAOYSA-N	-2	3	277.302	-0.187	10	0		CBAEHL
Nc1cc(=O)[n-]c(CCN2C[C@H](C(=O)[O-])CC2=O)n1	ZINC000065426880	351590239	/nfs/dbraw/zinc/59/02/39/351590239.db2.gz	LNWCJKNRBDLNAY-ZCFIWIBFSA-N	-2	3	266.257	-0.760	10	0		CBAEHL
CCCC[C@H](NC(=O)CN1CC(=O)[N-]C1=O)C(=O)[O-]	ZINC000262259474	190051459	/nfs/dbraw/zinc/05/14/59/190051459.db2.gz	GACGVEDJRRCVRK-ZETCQYMHSA-N	-2	3	271.273	-0.702	10	0		CBAEHL
COc1ccc(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)c([O-])c1	ZINC000019425832	170794740	/nfs/dbraw/zinc/79/47/40/170794740.db2.gz	HYXWZSQRCYKPPG-LHLIQPBNSA-N	-2	3	269.253	-0.035	10	0		CBAEHL
O=C([O-])[C@@H]1CCCCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244611	171097479	/nfs/dbraw/zinc/09/74/79/171097479.db2.gz	WUOXAIDEKDKSFR-ZETCQYMHSA-N	-2	3	267.241	-0.858	10	0		CBAEHL
O=C([O-])[C@H]1CCCN(C(=O)c2c[nH]c(=O)[n-]c2=O)C1	ZINC000020244607	171097559	/nfs/dbraw/zinc/09/75/59/171097559.db2.gz	VCHHDSNSMKVQCB-LURJTMIESA-N	-2	3	267.241	-1.000	10	0		CBAEHL
COC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000021814359	171331848	/nfs/dbraw/zinc/33/18/48/171331848.db2.gz	CSBVSALOCZZDMC-UHFFFAOYSA-N	-2	3	291.256	-0.025	10	0		CBAEHL
CC(C)(C)[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000035390150	172173130	/nfs/dbraw/zinc/17/31/30/172173130.db2.gz	IFQWDROHPTUBPK-ZCFIWIBFSA-N	-2	3	269.257	-0.708	10	0		CBAEHL
CCN(CCC(=O)[O-])C(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000038022351	174003346	/nfs/dbraw/zinc/00/33/46/174003346.db2.gz	UWGHQYMUCHMRPM-UHFFFAOYSA-N	-2	3	255.230	-0.588	10	0		CBAEHL
O=C([O-])Cn1cc(NC(=O)c2cc(=O)[n-]c(=O)[nH]2)cn1	ZINC000038029794	174021073	/nfs/dbraw/zinc/02/10/73/174021073.db2.gz	OCYGBOHUTRLIKZ-UHFFFAOYSA-N	-2	3	279.212	-0.991	10	0		CBAEHL
C[C@H]([N-]S(=O)(=O)c1c[nH]c(=O)c(Cl)c1)C(=O)[O-]	ZINC000071494082	176191254	/nfs/dbraw/zinc/19/12/54/176191254.db2.gz	HEZJZTCZUXLOKU-BYPYZUCNSA-N	-2	3	280.689	-0.220	10	0		CBAEHL
CCn1cnc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](C)O)c1	ZINC000092889997	544441714	/nfs/dbraw/zinc/44/17/14/544441714.db2.gz	ZHPVJKTZVRAWJQ-POYBYMJQSA-N	-2	3	277.302	-0.985	10	0		CBAEHL
COC[C@H](C)[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037731742	419410398	/nfs/dbraw/zinc/41/03/98/419410398.db2.gz	IKIQVAZOGBHQTM-YFKPBYRVSA-N	-2	3	263.275	-0.579	10	0		CBAEHL
CC[C@H](C)[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027240	574414956	/nfs/dbraw/zinc/41/49/56/574414956.db2.gz	SNFUTDLOCQQRQD-LKEWCRSYSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
COCCOCCn1c(=O)[n-]nc1SCC(=O)[O-]	ZINC000061591941	524017227	/nfs/dbraw/zinc/01/72/27/524017227.db2.gz	AGSADHDOVHPPQP-UHFFFAOYSA-N	-2	3	277.302	-0.589	10	0		CBAEHL
CSCC[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034383086	571751905	/nfs/dbraw/zinc/75/19/05/571751905.db2.gz	ADHNYKZHPOEULM-NKWVEPMBSA-N	-2	3	278.330	-0.499	10	0	endogenous,in-man	CBAEHL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1cccnc1Cl)C(=O)[O-]	ZINC000036813423	656001696	/nfs/dbraw/zinc/00/16/96/656001696.db2.gz	NKGCOLUQQFSZHN-IYSWYEEDSA-N	-2	3	294.716	-0.153	10	0		CBAEHL
Cc1[nH]c(=O)[n-]c(=O)c1[C@H]1N[C@H](C(=O)[O-])CS1	ZINC000011767066	351331188	/nfs/dbraw/zinc/33/11/88/351331188.db2.gz	BHYACOMOMUGLGA-FFWSUHOLSA-N	-2	3	257.271	-0.840	10	0		CBAEHL
C[C@H]1C[C@H]([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000235753325	352287796	/nfs/dbraw/zinc/28/77/96/352287796.db2.gz	ABPQCXKEDLXHLS-NKWVEPMBSA-N	-2	3	289.313	-0.046	10	0		CBAEHL
C[C@@]([NH3+])(CC[S@@](=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005759223	170138109	/nfs/dbraw/zinc/13/81/09/170138109.db2.gz	POGOJCXSUGLFOX-BAHMLBHCSA-N	-2	3	259.220	-0.938	10	0		CBAEHL
CC[C@H](C)[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244619	171097728	/nfs/dbraw/zinc/09/77/28/171097728.db2.gz	FCTKBCKKHLNPIQ-CAHLUQPWSA-N	-2	3	269.257	-0.708	10	0		CBAEHL
NC(=O)C[C@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-]	ZINC000022219856	171377376	/nfs/dbraw/zinc/37/73/76/171377376.db2.gz	LMZXYSOWULVEJJ-ZETCQYMHSA-N	-2	3	268.225	-0.844	10	0		CBAEHL
CCCC[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000035410447	172181827	/nfs/dbraw/zinc/18/18/27/172181827.db2.gz	WJXGSWZEWCMACT-ZETCQYMHSA-N	-2	3	269.257	-0.564	10	0		CBAEHL
O=C([O-])C[C@@H]1CCCCN1C(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000038025800	174010679	/nfs/dbraw/zinc/01/06/79/174010679.db2.gz	CJGQFZBFOULGRX-ZETCQYMHSA-N	-2	3	281.268	-0.055	10	0		CBAEHL
CC[C@H](C)[C@@H]([N-]S(=O)(=O)[C@@H](C)C(=O)[O-])C(=O)OC	ZINC000042523113	174773916	/nfs/dbraw/zinc/77/39/16/174773916.db2.gz	MTAFXJHFOCQQRG-BIIVOSGPSA-N	-2	3	281.330	-0.033	10	0		CBAEHL
C[C@H]1OCC[C@@H]1[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000149357950	544464478	/nfs/dbraw/zinc/46/44/78/544464478.db2.gz	RYHGDPYCCCVRPU-VDTYLAMSSA-N	-2	3	275.286	-0.436	10	0		CBAEHL
C[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])[C@H]1CCCO1	ZINC000037732010	419413056	/nfs/dbraw/zinc/41/30/56/419413056.db2.gz	KSEUJWDPDFIFLW-HTRCEHHLSA-N	-2	3	289.313	-0.046	10	0		CBAEHL
CC[C@H](C)[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027217	574414931	/nfs/dbraw/zinc/41/49/31/574414931.db2.gz	SNFUTDLOCQQRQD-OOZYFLPDSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
CCN(C(=O)c1cc(=O)[n-]c(=O)[nH]1)C(C)(C)C(=O)[O-]	ZINC000061149152	520058354	/nfs/dbraw/zinc/05/83/54/520058354.db2.gz	NSRLLDOGIRZPPP-UHFFFAOYSA-N	-2	3	269.257	-0.199	10	0		CBAEHL
CSCC[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050026780	571764527	/nfs/dbraw/zinc/76/45/27/571764527.db2.gz	SXGAGTVDWKQYCX-NKWVEPMBSA-N	-2	3	278.330	-0.499	10	0	endogenous,in-man	CBAEHL
C[C@H](O)[C@H]([N-]S(=O)(=O)c1cccnc1Cl)C(=O)[O-]	ZINC000036813420	656001847	/nfs/dbraw/zinc/00/18/47/656001847.db2.gz	NKGCOLUQQFSZHN-FSPLSTOPSA-N	-2	3	294.716	-0.153	10	0		CBAEHL
CCC[C@@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1N)C(=O)[O-]	ZINC000262284846	656130705	/nfs/dbraw/zinc/13/07/05/656130705.db2.gz	MBCBKALCVCAOJY-SCSAIBSYSA-N	-2	3	270.245	-0.547	10	0		CBAEHL
CC(C)C[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027208	351497676	/nfs/dbraw/zinc/49/76/76/351497676.db2.gz	YBAFDPFAUTYYRW-SFYZADRCSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
C[C@@]1(C[N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCCO1	ZINC000094796832	351765245	/nfs/dbraw/zinc/76/52/45/351765245.db2.gz	VFQRUPDCDFSSBU-JTQLQIEISA-N	-2	3	289.313	-0.045	10	0		CBAEHL
Cc1ncc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](C)O)s1	ZINC000230012432	352268994	/nfs/dbraw/zinc/26/89/94/352268994.db2.gz	XMPCXJQZBZCMFX-MHTLYPKNSA-N	-2	3	280.327	-0.436	10	0		CBAEHL
C[C@@H]1C[C@@H]([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000235424283	352286567	/nfs/dbraw/zinc/28/65/67/352286567.db2.gz	ABPQCXKEDLXHLS-RQJHMYQMSA-N	-2	3	289.313	-0.046	10	0		CBAEHL
CC[C@H](C)[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244623	171098065	/nfs/dbraw/zinc/09/80/65/171098065.db2.gz	FCTKBCKKHLNPIQ-FSPLSTOPSA-N	-2	3	269.257	-0.708	10	0		CBAEHL
Cc1ccc([O-])c(C(=O)NCC(=O)NCC(=O)[O-])c1	ZINC000035384374	172167471	/nfs/dbraw/zinc/16/74/71/172167471.db2.gz	LLNKHDGVMSKGIK-UHFFFAOYSA-N	-2	3	266.253	-0.369	10	0		CBAEHL
Cc1noc(C[N-]S(=O)(=O)CCCC(=O)[O-])n1	ZINC000038034342	174032956	/nfs/dbraw/zinc/03/29/56/174032956.db2.gz	LZNGLYDRRCRSMX-UHFFFAOYSA-N	-2	3	263.275	-0.338	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@@H]1CCCOC1	ZINC000109546580	419483764	/nfs/dbraw/zinc/48/37/64/419483764.db2.gz	NMYDWRYBNWGNPS-ZCFIWIBFSA-N	-2	3	275.286	-0.435	10	0		CBAEHL
CCN(C)CCn1c(=O)[n-]nc1SCC(=O)[O-]	ZINC000061591680	520239986	/nfs/dbraw/zinc/23/99/86/520239986.db2.gz	AJZASTIAFWLPEH-UHFFFAOYSA-N	-2	3	260.319	-0.300	10	0		CBAEHL
CCN(C[C@H](C)C(=O)[O-])C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000061215287	521244556	/nfs/dbraw/zinc/24/45/56/521244556.db2.gz	RYVBTCDVUHZPRY-LURJTMIESA-N	-2	3	269.257	-0.754	10	0		CBAEHL
CC[C@H](C)[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000050027801	574415118	/nfs/dbraw/zinc/41/51/18/574415118.db2.gz	KTGFOCFYOZQVRJ-LKEWCRSYSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-vitro	CBAEHL
COC[C@@H](C)[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037731743	351402861	/nfs/dbraw/zinc/40/28/61/351402861.db2.gz	IKIQVAZOGBHQTM-RXMQYKEDSA-N	-2	3	263.275	-0.579	10	0		CBAEHL
CC(C)C[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027235	351497777	/nfs/dbraw/zinc/49/77/77/351497777.db2.gz	YBAFDPFAUTYYRW-HTQZYQBOSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
CCOP(=O)(OCC)c1c([O-])[nH]c(=O)[n-]c1=O	ZINC000584636521	355034145	/nfs/dbraw/zinc/03/41/45/355034145.db2.gz	AZBZUDUQCFOVPA-UHFFFAOYSA-N	-2	3	264.174	-0.013	10	0		CBAEHL
CCC[C@H](NC(=O)c1cn(C)c(=O)[n-]c1=O)C(=O)[O-]	ZINC000262243470	190050980	/nfs/dbraw/zinc/05/09/80/190050980.db2.gz	BXMKCRQLPDMTCQ-ZETCQYMHSA-N	-2	3	269.257	-0.531	10	0		CBAEHL
O=C([O-])CCCCCNC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244555	171097718	/nfs/dbraw/zinc/09/77/18/171097718.db2.gz	MTNXEOIDUAIIDN-UHFFFAOYSA-N	-2	3	269.257	-0.562	10	0		CBAEHL
CC(C)C[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244565	171097918	/nfs/dbraw/zinc/09/79/18/171097918.db2.gz	VIAMPUJUGOTAMP-ZETCQYMHSA-N	-2	3	269.257	-0.708	10	0		CBAEHL
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1ccc(O)cc1[O-]	ZINC000022165137	171365252	/nfs/dbraw/zinc/36/52/52/171365252.db2.gz	MKEUWMDTDJEAMR-IONNQARKSA-N	-2	3	267.237	-0.242	10	0		CBAEHL
Cc1ccc(C(=O)NCC(=O)NCC(=O)[O-])c([O-])c1	ZINC000035384291	172166515	/nfs/dbraw/zinc/16/65/15/172166515.db2.gz	UWVQBDSYXXMIEO-UHFFFAOYSA-N	-2	3	266.253	-0.369	10	0		CBAEHL
CC(C)(C)[C@@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-]	ZINC000035389813	172172737	/nfs/dbraw/zinc/17/27/37/172172737.db2.gz	QXHMFNRMKXWDPW-ZETCQYMHSA-N	-2	3	269.257	-0.295	10	0		CBAEHL
CC(C)(C)[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000035390151	172173246	/nfs/dbraw/zinc/17/32/46/172173246.db2.gz	IFQWDROHPTUBPK-LURJTMIESA-N	-2	3	269.257	-0.708	10	0		CBAEHL
O=C([O-])C[C@@H]1CCCCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000038025896	174010319	/nfs/dbraw/zinc/01/03/19/174010319.db2.gz	KLFIUBDGBZJRRL-ZETCQYMHSA-N	-2	3	281.268	-0.467	10	0		CBAEHL
O=C([O-])C[C@H]1CCCCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000038025895	174010506	/nfs/dbraw/zinc/01/05/06/174010506.db2.gz	KLFIUBDGBZJRRL-SSDOTTSWSA-N	-2	3	281.268	-0.467	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]C[C@@H]1CCCOC1	ZINC000038044648	174052913	/nfs/dbraw/zinc/05/29/13/174052913.db2.gz	ILKNTQDQPBNKAI-ZETCQYMHSA-N	-2	3	289.313	-0.187	10	0		CBAEHL
C[C@@H](CP(=O)([O-])[O-])OCCn1ccc(=O)[nH]c1=O	ZINC000072177428	176334369	/nfs/dbraw/zinc/33/43/69/176334369.db2.gz	DKZAUVAYFDBWJY-ZETCQYMHSA-N	-2	3	278.201	-0.881	10	0		CBAEHL
C[C@H](O)[C@H]([N-]S(=O)(=O)c1cncc(F)c1)C(=O)[O-]	ZINC000044260382	544419315	/nfs/dbraw/zinc/41/93/15/544419315.db2.gz	NOBFXMFFAQJMTA-XNCJUZBTSA-N	-2	3	278.261	-0.667	10	0		CBAEHL
CCn1cnc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)c1	ZINC000092889995	544440957	/nfs/dbraw/zinc/44/09/57/544440957.db2.gz	ZHPVJKTZVRAWJQ-HTRCEHHLSA-N	-2	3	277.302	-0.985	10	0		CBAEHL
COCC1(C[N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CC1	ZINC000656181243	420302449	/nfs/dbraw/zinc/30/24/49/420302449.db2.gz	UUYOLGWAIIOGRJ-UHFFFAOYSA-N	-2	3	289.313	-0.187	10	0		CBAEHL
COC(=O)CCn1c(=O)[n-]nc1SCC(=O)[O-]	ZINC000061591918	523127603	/nfs/dbraw/zinc/12/76/03/523127603.db2.gz	NHQAPYFKTCQPHJ-UHFFFAOYSA-N	-2	3	261.259	-0.689	10	0		CBAEHL
[NH2+]=c1ccn(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1	ZINC000003101800	351311057	/nfs/dbraw/zinc/31/10/57/351311057.db2.gz	ARSCCGLWUJMFBN-UHFFFAOYSA-N	-3	3	282.129	-0.351	10	0		CBAEHL
Cc1[nH]c(=O)[n-]c(=O)c1[C@H]1N[C@@H](C(=O)[O-])CS1	ZINC000011767052	351330606	/nfs/dbraw/zinc/33/06/06/351330606.db2.gz	BHYACOMOMUGLGA-FBCQKBJTSA-N	-2	3	257.271	-0.840	10	0		CBAEHL
Cc1[nH]c(=O)[n-]c(=O)c1[C@@H]1N[C@H](C(=O)[O-])CS1	ZINC000011767062	351331214	/nfs/dbraw/zinc/33/12/14/351331214.db2.gz	BHYACOMOMUGLGA-MHTLYPKNSA-N	-2	3	257.271	-0.840	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]C[C@@H]1CCCCO1	ZINC000042818267	351439182	/nfs/dbraw/zinc/43/91/82/351439182.db2.gz	SLKHHIWADMTWIC-ZETCQYMHSA-N	-2	3	289.313	-0.045	10	0		CBAEHL
O=C([O-])[C@H](Cn1cc(F)c(=O)[n-]c1=O)NCc1ccco1	ZINC000067896189	351613198	/nfs/dbraw/zinc/61/31/98/351613198.db2.gz	HDEILTYUNAKIBT-VIFPVBQESA-N	-2	3	297.242	-0.488	10	0		CBAEHL
C[C@]1(C[N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCCO1	ZINC000094796831	351765687	/nfs/dbraw/zinc/76/56/87/351765687.db2.gz	VFQRUPDCDFSSBU-SNVBAGLBSA-N	-2	3	289.313	-0.045	10	0		CBAEHL
C[C@@H]1C[C@H]([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000235360898	352286888	/nfs/dbraw/zinc/28/68/88/352286888.db2.gz	ABPQCXKEDLXHLS-RNFRBKRXSA-N	-2	3	289.313	-0.046	10	0		CBAEHL
C[C@]([NH3+])(CC[S@](=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005759228	170137863	/nfs/dbraw/zinc/13/78/63/170137863.db2.gz	POGOJCXSUGLFOX-WDDATRMLSA-N	-2	3	259.220	-0.938	10	0		CBAEHL
CC[C@@H](C)[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244617	171097682	/nfs/dbraw/zinc/09/76/82/171097682.db2.gz	FCTKBCKKHLNPIQ-IYSWYEEDSA-N	-2	3	269.257	-0.708	10	0		CBAEHL
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1ccc(O)cc1[O-]	ZINC000022165131	171365099	/nfs/dbraw/zinc/36/50/99/171365099.db2.gz	MKEUWMDTDJEAMR-CBAPKCEASA-N	-2	3	267.237	-0.242	10	0		CBAEHL
CCCC[C@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-]	ZINC000035410223	172181335	/nfs/dbraw/zinc/18/13/35/172181335.db2.gz	RNJGMGJBMDQNSB-LURJTMIESA-N	-2	3	269.257	-0.151	10	0		CBAEHL
O=C([O-])c1c(F)ccc(S(=O)(=O)[N-]CCO)c1F	ZINC000035598651	172287761	/nfs/dbraw/zinc/28/77/61/172287761.db2.gz	BZJRZCHCMRZFIY-UHFFFAOYSA-N	-2	3	281.236	-0.066	10	0		CBAEHL
C[C@H](C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])N(C)C	ZINC000038088362	174101687	/nfs/dbraw/zinc/10/16/87/174101687.db2.gz	LTRMQPWZLMPIHL-ZCFIWIBFSA-N	-2	3	276.318	-0.664	10	0		CBAEHL
Cn1cc[nH+]c1C[N-]S(=O)(=O)c1n[n-]cc1C(=O)[O-]	ZINC000071275852	176106730	/nfs/dbraw/zinc/10/67/30/176106730.db2.gz	SPQFBDZNBZFAIZ-UHFFFAOYSA-N	-2	3	285.285	-0.680	10	0		CBAEHL
C[C@H](CP(=O)([O-])[O-])OCCn1ccc(=O)[nH]c1=O	ZINC000072177429	176334343	/nfs/dbraw/zinc/33/43/43/176334343.db2.gz	DKZAUVAYFDBWJY-SSDOTTSWSA-N	-2	3	278.201	-0.881	10	0		CBAEHL
COc1cc2c(c(OC)c1[O-])S(=O)(=O)[N-]C(=O)C2	ZINC000098210102	295031186	/nfs/dbraw/zinc/03/11/86/295031186.db2.gz	MMBQMTFKONGECY-UHFFFAOYSA-N	-2	3	273.266	-0.230	10	0		CBAEHL
CSCC[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000040439590	571761289	/nfs/dbraw/zinc/76/12/89/571761289.db2.gz	DYDKXJWQCIVTMR-WDSKDSINSA-N	-2	3	264.303	-0.889	10	0	endogenous,in-man	CBAEHL
C[S@@](=O)CCC[N-]C(=S)SC[C@H](N)C(=O)[O-]	ZINC000090556762	180003667	/nfs/dbraw/zinc/00/36/67/180003667.db2.gz	TVMBFSAEYQAFEF-MUCOVADDSA-N	-2	3	284.428	-0.225	10	0		CBAEHL
C[C@H]1C[C@@H]([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000235715659	352287864	/nfs/dbraw/zinc/28/78/64/352287864.db2.gz	ABPQCXKEDLXHLS-BQBZGAKWSA-N	-2	3	289.313	-0.046	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@@H]1CCCOCC1	ZINC000311936257	352772571	/nfs/dbraw/zinc/77/25/71/352772571.db2.gz	VIWZUAALGGNTFC-SSDOTTSWSA-N	-2	3	289.313	-0.045	10	0		CBAEHL
N[C@]1(C(=O)[O-])CCc2cc(P(=O)([O-])[O-])ccc21	ZINC000002379522	372753579	/nfs/dbraw/zinc/75/35/79/372753579.db2.gz	ZNQZXIHSJUDIKL-SNVBAGLBSA-N	-3	3	257.182	-0.326	10	0	in-vitro	CBAEHL
CCCC[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1N)C(=O)[O-]	ZINC000262323022	190052585	/nfs/dbraw/zinc/05/25/85/190052585.db2.gz	WIHDVGSHHWVLNE-YFKPBYRVSA-N	-2	3	284.272	-0.157	10	0		CBAEHL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-]	ZINC000021968123	171343833	/nfs/dbraw/zinc/34/38/33/171343833.db2.gz	YOFFMKMJKWPYEN-HZGVNTEJSA-N	-2	3	277.273	-0.062	10	0		CBAEHL
COC(=O)[C@@H]([N-]S(=O)(=O)CCC(=O)[O-])C(C)C	ZINC000035346596	172138293	/nfs/dbraw/zinc/13/82/93/172138293.db2.gz	CKWRILCWEZGHDC-QMMMGPOBSA-N	-2	3	267.303	-0.422	10	0		CBAEHL
N[C@@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000032839147	303447576	/nfs/dbraw/zinc/44/75/76/303447576.db2.gz	KDGAYJIGGCDHPH-VHSXEESVSA-N	-2	3	280.280	-0.400	10	0	endogenous,in-man	CBAEHL
CCOC([O-])=NC(=O)CN(CCOC)CC(=O)[O-]	ZINC000049607234	520972441	/nfs/dbraw/zinc/97/24/41/520972441.db2.gz	WVBUDGGNWWIDQE-UHFFFAOYSA-N	-2	3	262.262	-0.708	10	0		CBAEHL
CCOC(=O)[N-]C(=O)CN(CCOC)CC(=O)[O-]	ZINC000049607234	520972449	/nfs/dbraw/zinc/97/24/49/520972449.db2.gz	WVBUDGGNWWIDQE-UHFFFAOYSA-N	-2	3	262.262	-0.708	10	0		CBAEHL
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000033967180	571747516	/nfs/dbraw/zinc/74/75/16/571747516.db2.gz	SNFUTDLOCQQRQD-ZKWXMUAHSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-vitro	CBAEHL
N=c1ccccn1CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000003101801	351311796	/nfs/dbraw/zinc/31/17/96/351311796.db2.gz	AECOZTAVDIVQTJ-UHFFFAOYSA-N	-4	3	282.129	-0.351	10	0		CBAEHL
CCCC[C@@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1N)C(=O)[O-]	ZINC000262323021	190052354	/nfs/dbraw/zinc/05/23/54/190052354.db2.gz	WIHDVGSHHWVLNE-RXMQYKEDSA-N	-2	3	284.272	-0.157	10	0		CBAEHL
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O	ZINC000020255031	171108607	/nfs/dbraw/zinc/10/86/07/171108607.db2.gz	YWRKPWJWOKUBOT-IYSWYEEDSA-N	-2	3	278.286	-0.596	10	0		CBAEHL
Cc1noc(C[N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)n1	ZINC000038034341	174032912	/nfs/dbraw/zinc/03/29/12/174032912.db2.gz	QPTNAMUYTWJGLE-UHFFFAOYSA-N	-2	3	286.269	-0.117	10	0		CBAEHL
O=C([O-])[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C1CCCCC1	ZINC000038036324	174035511	/nfs/dbraw/zinc/03/55/11/174035511.db2.gz	QNIQTKXRZFQMOD-VIFPVBQESA-N	-2	3	295.295	-0.174	10	0		CBAEHL
CCn1cc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](C)O)nc1C	ZINC000050265420	544419594	/nfs/dbraw/zinc/41/95/94/544419594.db2.gz	KMRLCCHGCGJLRO-RCOVLWMOSA-N	-2	3	291.329	-0.676	10	0		CBAEHL
C[C@H]1OCC[C@H]1[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000149357562	544464914	/nfs/dbraw/zinc/46/49/14/544464914.db2.gz	RYHGDPYCCCVRPU-IYSWYEEDSA-N	-2	3	275.286	-0.436	10	0		CBAEHL
CN1CC[C@H](Cn2c(=O)[n-]nc2SCC(=O)[O-])C1	ZINC000061591780	523982302	/nfs/dbraw/zinc/98/23/02/523982302.db2.gz	UGJOZVYPTGFKOT-ZETCQYMHSA-N	-2	3	272.330	-0.300	10	0		CBAEHL
CC(C)C[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033807479	571747151	/nfs/dbraw/zinc/74/71/51/571747151.db2.gz	NFNVDJGXRFEYTK-JGVFFNPUSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
CC(C)C[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033807480	571747180	/nfs/dbraw/zinc/74/71/80/571747180.db2.gz	NFNVDJGXRFEYTK-HTQZYQBOSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
CSCC[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034371742	571751787	/nfs/dbraw/zinc/75/17/87/571751787.db2.gz	ADHNYKZHPOEULM-RNFRBKRXSA-N	-2	3	278.330	-0.499	10	0	endogenous,in-man	CBAEHL
N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002567233	571683520	/nfs/dbraw/zinc/68/35/20/571683520.db2.gz	JXWLMUIXUXLIJR-GHMZBOCLSA-N	-2	3	294.307	-0.009	10	0	endogenous,in-man	CBAEHL
CC[C@H](C)[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484096	574414793	/nfs/dbraw/zinc/41/47/93/574414793.db2.gz	KTGFOCFYOZQVRJ-OOZYFLPDSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-vitro	CBAEHL
CC[S@@](=O)CC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000132141391	582123748	/nfs/dbraw/zinc/12/37/48/582123748.db2.gz	MVJHQYGWMZUBRY-KRWDZBQOSA-N	-2	3	295.342	-0.845	10	0		CBAEHL
CSCC[C@@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027714	571768816	/nfs/dbraw/zinc/76/88/16/571768816.db2.gz	QTZXSYBVOSXBEJ-PHDIDXHHSA-N	-2	3	264.303	-0.889	10	0	endogenous,in-man	CBAEHL
Cc1[nH]c(=O)[n-]c(=O)c1[C@@H]1N[C@@H](C(=O)[O-])CS1	ZINC000011767046	351331173	/nfs/dbraw/zinc/33/11/73/351331173.db2.gz	BHYACOMOMUGLGA-CLZZGJSISA-N	-2	3	257.271	-0.840	10	0		CBAEHL
CCOCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037732098	351403077	/nfs/dbraw/zinc/40/30/77/351403077.db2.gz	PHXAPUJBKPQWPH-UHFFFAOYSA-N	-2	3	263.275	-0.577	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]C[C@H]1CCCCO1	ZINC000042818270	351439605	/nfs/dbraw/zinc/43/96/05/351439605.db2.gz	SLKHHIWADMTWIC-SSDOTTSWSA-N	-2	3	289.313	-0.045	10	0		CBAEHL
COCCOCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000044721084	351446430	/nfs/dbraw/zinc/44/64/30/351446430.db2.gz	NKMKTXHUXDNUOI-UHFFFAOYSA-N	-2	3	293.301	-0.951	10	0		CBAEHL
N[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000133122571	351896959	/nfs/dbraw/zinc/89/69/59/351896959.db2.gz	IPEWWHFHOIAHHM-UHFFFAOYSA-N	-2	3	285.075	-0.108	10	0		CBAEHL
O=C([O-])CCNS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000226860480	352253834	/nfs/dbraw/zinc/25/38/34/352253834.db2.gz	QYUPTXPFNLCCFD-UHFFFAOYSA-N	-2	3	298.276	-0.677	10	0		CBAEHL
O=P([O-])([O-])C(O)(Cc1ccncc1)P(=O)([O-])[O-]	ZINC000005940922	170158970	/nfs/dbraw/zinc/15/89/70/170158970.db2.gz	ZWHKKFUMEGWCKH-UHFFFAOYSA-N	-4	3	283.113	-0.374	10	0		CBAEHL
NC(=O)C[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F	ZINC000021062712	171297469	/nfs/dbraw/zinc/29/74/69/171297469.db2.gz	IBGQXSWSZNIFES-UHFFFAOYSA-N	-2	3	294.235	-0.573	10	0		CBAEHL
Cc1cccc(C(=O)NCC(=O)NCC(=O)[O-])c1[O-]	ZINC000035384304	172166501	/nfs/dbraw/zinc/16/65/01/172166501.db2.gz	RIMNTNSTPLPDMK-UHFFFAOYSA-N	-2	3	266.253	-0.369	10	0		CBAEHL
CCCC[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000035410448	172181818	/nfs/dbraw/zinc/18/18/18/172181818.db2.gz	WJXGSWZEWCMACT-SSDOTTSWSA-N	-2	3	269.257	-0.564	10	0		CBAEHL
CC(C)N(CCC(=O)[O-])C(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000037584998	173531547	/nfs/dbraw/zinc/53/15/47/173531547.db2.gz	JHKWMQRZDJINJP-UHFFFAOYSA-N	-2	3	269.257	-0.199	10	0		CBAEHL
O=C([O-])C[C@H]1CCCCN1C(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000038025799	174010562	/nfs/dbraw/zinc/01/05/62/174010562.db2.gz	CJGQFZBFOULGRX-SSDOTTSWSA-N	-2	3	281.268	-0.055	10	0		CBAEHL
N[C@@H](CC(=O)[O-])C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040420848	174257347	/nfs/dbraw/zinc/25/73/47/174257347.db2.gz	GNBVVOSLHCRONG-QWRGUYRKSA-N	-2	3	292.291	-0.174	10	0		CBAEHL
C[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])[C@@H]1CCCO1	ZINC000037732007	419411284	/nfs/dbraw/zinc/41/12/84/419411284.db2.gz	KSEUJWDPDFIFLW-XPUUQOCRSA-N	-2	3	289.313	-0.046	10	0		CBAEHL
CN(C)C(=O)CCn1c(=O)[n-]nc1SCC(=O)[O-]	ZINC000061591989	523982963	/nfs/dbraw/zinc/98/29/63/523982963.db2.gz	YUUNEODDHYBGKB-UHFFFAOYSA-N	-2	3	274.302	-0.774	10	0		CBAEHL
CSCC[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050026846	571765492	/nfs/dbraw/zinc/76/54/92/571765492.db2.gz	DYDKXJWQCIVTMR-NTSWFWBYSA-N	-2	3	264.303	-0.889	10	0	endogenous,in-man	CBAEHL
CSCC[C@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050026977	571765754	/nfs/dbraw/zinc/76/57/54/571765754.db2.gz	QTZXSYBVOSXBEJ-NTSWFWBYSA-N	-2	3	264.303	-0.889	10	0	endogenous,in-man	CBAEHL
O=P([O-])([O-])C(Cn1ccnc1)P(=O)([O-])[O-]	ZINC000040980794	581102259	/nfs/dbraw/zinc/10/22/59/581102259.db2.gz	FBSQLNMIJFINOJ-UHFFFAOYSA-N	-4	3	256.091	-0.435	10	0	in-vivo	CBAEHL
CC[S@](=O)CC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000132141588	582123839	/nfs/dbraw/zinc/12/38/39/582123839.db2.gz	MVJHQYGWMZUBRY-QGZVFWFLSA-N	-2	3	295.342	-0.845	10	0		CBAEHL
C[C@H](O)[C@@H]([N-]S(=O)(=O)c1cccnc1Cl)C(=O)[O-]	ZINC000036813422	656001129	/nfs/dbraw/zinc/00/11/29/656001129.db2.gz	NKGCOLUQQFSZHN-CAHLUQPWSA-N	-2	3	294.716	-0.153	10	0		CBAEHL
CCOC(=O)Cc1nc2c(nc(N)[n-]c2=O)[n-]c1=O	ZINC000017299741	351346461	/nfs/dbraw/zinc/34/64/61/351346461.db2.gz	WIRZDQXKDYQIEU-UHFFFAOYSA-N	-2	3	265.229	-0.942	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CCCn1cccn1	ZINC000134432927	351906469	/nfs/dbraw/zinc/90/64/69/351906469.db2.gz	ITCIDBWRFDBQMM-UHFFFAOYSA-N	-2	3	299.312	-0.327	10	0		CBAEHL
O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]n3cnnc3)ccc21	ZINC000226859813	352254146	/nfs/dbraw/zinc/25/41/46/352254146.db2.gz	BONHLMUIWYNIDJ-UHFFFAOYSA-N	-2	3	293.264	-0.906	10	0		CBAEHL
CCC[C@@H](NC(=O)c1cn(C)c(=O)[n-]c1=O)C(=O)[O-]	ZINC000262243469	190051304	/nfs/dbraw/zinc/05/13/04/190051304.db2.gz	BXMKCRQLPDMTCQ-SSDOTTSWSA-N	-2	3	269.257	-0.531	10	0		CBAEHL
N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004762009	170013217	/nfs/dbraw/zinc/01/32/17/170013217.db2.gz	JXWLMUIXUXLIJR-WDEREUQCSA-N	-2	3	294.307	-0.009	10	0	endogenous,in-man	CBAEHL
O=C([O-])C1CCN(C(=O)c2c[nH]c(=O)[n-]c2=O)CC1	ZINC000020244587	171097565	/nfs/dbraw/zinc/09/75/65/171097565.db2.gz	HZKNNAMARKRAAS-UHFFFAOYSA-N	-2	3	267.241	-1.000	10	0		CBAEHL
O=C([O-])[C@@H]1CCCN(C(=O)c2c[nH]c(=O)[n-]c2=O)C1	ZINC000020244605	171097952	/nfs/dbraw/zinc/09/79/52/171097952.db2.gz	VCHHDSNSMKVQCB-ZCFIWIBFSA-N	-2	3	267.241	-1.000	10	0		CBAEHL
Cc1noc(C)c1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](C)O	ZINC000020255036	171108614	/nfs/dbraw/zinc/10/86/14/171108614.db2.gz	YWRKPWJWOKUBOT-FSPLSTOPSA-N	-2	3	278.286	-0.596	10	0		CBAEHL
C[C@H](O)[C@@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-]	ZINC000022171709	171368372	/nfs/dbraw/zinc/36/83/72/171368372.db2.gz	CXLWMJHHZGVDJT-SSDLBLMSSA-N	-2	3	255.226	-0.338	10	0		CBAEHL
COC(=O)[C@H]([N-]S(=O)(=O)CCC(=O)[O-])C(C)C	ZINC000035346597	172139057	/nfs/dbraw/zinc/13/90/57/172139057.db2.gz	CKWRILCWEZGHDC-MRVPVSSYSA-N	-2	3	267.303	-0.422	10	0		CBAEHL
CCN(CCC(=O)[O-])C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000038023190	174004838	/nfs/dbraw/zinc/00/48/38/174004838.db2.gz	WXIJYIKESPCTIQ-UHFFFAOYSA-N	-2	3	255.230	-1.000	10	0		CBAEHL
COCCCS(=O)(=O)[N-]c1cnn(CC(=O)[O-])c1	ZINC000071234998	176093009	/nfs/dbraw/zinc/09/30/09/176093009.db2.gz	GZMXVUZLCOTSEE-UHFFFAOYSA-N	-2	3	277.302	-0.254	10	0		CBAEHL
C[C@]1([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCOC1	ZINC000161642239	329950030	/nfs/dbraw/zinc/95/00/30/329950030.db2.gz	BKIFTKRDHGGXDC-VIFPVBQESA-N	-2	3	275.286	-0.435	10	0		CBAEHL
CCN(C[C@@H](C)C(=O)[O-])C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000061215286	521195775	/nfs/dbraw/zinc/19/57/75/521195775.db2.gz	RYVBTCDVUHZPRY-ZCFIWIBFSA-N	-2	3	269.257	-0.754	10	0		CBAEHL
CN1CC[C@@H](Cn2c(=O)[n-]nc2SCC(=O)[O-])C1	ZINC000061591781	523962954	/nfs/dbraw/zinc/96/29/54/523962954.db2.gz	UGJOZVYPTGFKOT-SSDOTTSWSA-N	-2	3	272.330	-0.300	10	0		CBAEHL
CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000040439578	571761503	/nfs/dbraw/zinc/76/15/03/571761503.db2.gz	SNFUTDLOCQQRQD-FJXKBIBVSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-vitro	CBAEHL
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027870	571769503	/nfs/dbraw/zinc/76/95/03/571769503.db2.gz	QZOSVNLXLSNHQK-ZJUUUORDSA-N	-2	3	296.279	-0.694	10	0	endogenous,in-man	CBAEHL
CC[C@@H](C)[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000069485822	574415519	/nfs/dbraw/zinc/41/55/19/574415519.db2.gz	SNFUTDLOCQQRQD-BHNWBGBOSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000033967521	351383839	/nfs/dbraw/zinc/38/38/39/351383839.db2.gz	QZOSVNLXLSNHQK-UWVGGRQHSA-N	-2	3	296.279	-0.694	10	0	endogenous,in-man	CBAEHL
COCCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037731837	351402458	/nfs/dbraw/zinc/40/24/58/351402458.db2.gz	YJNBPYWRICYCAN-UHFFFAOYSA-N	-2	3	263.275	-0.577	10	0		CBAEHL
Nc1[nH]c(=S)[n-]c(=O)c1Cc1c(N)[nH]c(=S)[n-]c1=O	ZINC000141879188	351925356	/nfs/dbraw/zinc/92/53/56/351925356.db2.gz	LLVFWPFVHOBBNA-UHFFFAOYSA-N	-2	3	298.353	-0.066	10	0		CBAEHL
COCCOCCOCCOCCP(=O)([O-])[O-]	ZINC000144848089	351927186	/nfs/dbraw/zinc/92/71/86/351927186.db2.gz	QCYYJJNJMLEPMA-UHFFFAOYSA-N	-2	3	272.234	-0.140	10	0		CBAEHL
Cc1ncc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](C)O)s1	ZINC000230012436	352268915	/nfs/dbraw/zinc/26/89/15/352268915.db2.gz	XMPCXJQZBZCMFX-FFWSUHOLSA-N	-2	3	280.327	-0.436	10	0		CBAEHL
O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3nnc[nH]3)ccc21	ZINC000226860425	352253889	/nfs/dbraw/zinc/25/38/89/352253889.db2.gz	HIRGRYLTABWLAJ-UHFFFAOYSA-N	-2	3	293.264	-0.511	10	0		CBAEHL
O=C([O-])CN1C=C([O-])N(Cc2ccccc2)S1(=O)=O	ZINC000584614310	355033645	/nfs/dbraw/zinc/03/36/45/355033645.db2.gz	HPNFFYIVJIGFEZ-UHFFFAOYSA-N	-2	3	284.293	-0.340	10	0		CBAEHL
O=P([O-])([O-])C(N1CCC(O)CC1)P(=O)([O-])[O-]	ZINC000005847403	170146640	/nfs/dbraw/zinc/14/66/40/170146640.db2.gz	MDCNNIRRNBNADF-UHFFFAOYSA-N	-4	3	275.134	-0.918	10	0		CBAEHL
NS(=O)(=O)c1ccc([N-]S(=O)(=O)CC(=O)[O-])cc1	ZINC000020245276	171098436	/nfs/dbraw/zinc/09/84/36/171098436.db2.gz	QOBHMTIEIUOTEV-UHFFFAOYSA-N	-2	3	294.310	-0.840	10	0		CBAEHL
NC(=O)C[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1	ZINC000020565630	171254025	/nfs/dbraw/zinc/25/40/25/171254025.db2.gz	JGXVXRRTKPZLER-UHFFFAOYSA-N	-2	3	278.311	-0.861	10	0		CBAEHL
C[C@H](O)[C@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-]	ZINC000022171715	171368259	/nfs/dbraw/zinc/36/82/59/171368259.db2.gz	CXLWMJHHZGVDJT-CDUCUWFYSA-N	-2	3	255.226	-0.338	10	0		CBAEHL
C[C@@H]([N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1)C(N)=O	ZINC000035149078	172011789	/nfs/dbraw/zinc/01/17/89/172011789.db2.gz	VMQYCQFFBUGUGU-RXMQYKEDSA-N	-2	3	292.338	-0.473	10	0		CBAEHL
N[C@H](CSCC(=O)NCCCC(=O)[O-])C(=O)[O-]	ZINC000035296323	172108802	/nfs/dbraw/zinc/10/88/02/172108802.db2.gz	IOWLIINHWHUXGU-ZCFIWIBFSA-N	-2	3	264.303	-0.888	10	0		CBAEHL
O=C([O-])CNC(=O)CNC(=O)c1ccc(O)cc1[O-]	ZINC000035384387	172167293	/nfs/dbraw/zinc/16/72/93/172167293.db2.gz	FMLBHRZZOOLODV-UHFFFAOYSA-N	-2	3	268.225	-0.972	10	0		CBAEHL
O=C([O-])C[N-]S(=O)(=O)c1c[nH]c(=O)c(Cl)c1	ZINC000071494081	176191377	/nfs/dbraw/zinc/19/13/77/176191377.db2.gz	XQJMUCQFLZGXLN-UHFFFAOYSA-N	-2	3	266.662	-0.609	10	0		CBAEHL
C[C@@H]1OCC[C@@H]1[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000149358180	544464615	/nfs/dbraw/zinc/46/46/15/544464615.db2.gz	RYHGDPYCCCVRPU-FSPLSTOPSA-N	-2	3	275.286	-0.436	10	0		CBAEHL
C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000149357764	544464847	/nfs/dbraw/zinc/46/48/47/544464847.db2.gz	RYHGDPYCCCVRPU-CAHLUQPWSA-N	-2	3	275.286	-0.436	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@H]1CCCOC1	ZINC000109546582	419483900	/nfs/dbraw/zinc/48/39/00/419483900.db2.gz	NMYDWRYBNWGNPS-LURJTMIESA-N	-2	3	275.286	-0.435	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CCOCCF	ZINC000663439258	419839136	/nfs/dbraw/zinc/83/91/36/419839136.db2.gz	XMENRTSKHQASQT-UHFFFAOYSA-N	-2	3	281.265	-0.628	10	0		CBAEHL
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027030	571765481	/nfs/dbraw/zinc/76/54/81/571765481.db2.gz	QZOSVNLXLSNHQK-VHSXEESVSA-N	-2	3	296.279	-0.694	10	0	endogenous,in-man	CBAEHL
CCC[C@](C)(O)C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000230685085	582129488	/nfs/dbraw/zinc/12/94/88/582129488.db2.gz	ZJGRQOCPNIBJKD-JTQLQIEISA-N	-2	3	291.329	-0.063	10	0		CBAEHL
C[C@H](N)C(=O)N[C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21	ZINC000003961865	351315577	/nfs/dbraw/zinc/31/55/77/351315577.db2.gz	UPSXYNJDCKOCFD-QIMCWZKGSA-N	-2	3	256.258	-0.986	10	0	in-man	CBAEHL
CC(C)C[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050026783	351497546	/nfs/dbraw/zinc/49/75/46/351497546.db2.gz	YBAFDPFAUTYYRW-JGVFFNPUSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@H]1CCCOCC1	ZINC000311936260	352771961	/nfs/dbraw/zinc/77/19/61/352771961.db2.gz	VIWZUAALGGNTFC-ZETCQYMHSA-N	-2	3	289.313	-0.045	10	0		CBAEHL
CN(C)c1nc2[n-]c(=O)c(C(=O)[O-])nc2c(=O)[n-]1	ZINC000584658733	374376548	/nfs/dbraw/zinc/37/65/48/374376548.db2.gz	JXGAXGQTQANYTR-UHFFFAOYSA-N	-3	3	251.202	-0.817	10	0		CBAEHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013508203	170557270	/nfs/dbraw/zinc/55/72/70/170557270.db2.gz	XMBSYZWANAQXEV-QWRGUYRKSA-N	-2	3	294.307	-0.009	10	0	endogenous,in-man	CBAEHL
NC(=O)CC[C@@H](NC(=O)c1ccccc1[O-])C(=O)[O-]	ZINC000019265597	170764504	/nfs/dbraw/zinc/76/45/04/170764504.db2.gz	VQJRMPXFCBYFJO-MRVPVSSYSA-N	-2	3	266.253	-0.159	10	0		CBAEHL
O=C([O-])[C@H]1CCCCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244613	171097547	/nfs/dbraw/zinc/09/75/47/171097547.db2.gz	WUOXAIDEKDKSFR-SSDOTTSWSA-N	-2	3	267.241	-0.858	10	0		CBAEHL
CS(=O)(=O)c1ccc([N-]S(=O)(=O)CC(=O)[O-])cc1	ZINC000020245576	171098298	/nfs/dbraw/zinc/09/82/98/171098298.db2.gz	LVYUKBOIZNJWHJ-UHFFFAOYSA-N	-2	3	293.322	-0.084	10	0		CBAEHL
C[C@@H](O)[C@@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-]	ZINC000022171706	171368071	/nfs/dbraw/zinc/36/80/71/171368071.db2.gz	CXLWMJHHZGVDJT-MLUIRONXSA-N	-2	3	255.226	-0.338	10	0		CBAEHL
CCCC[C@@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-]	ZINC000035410224	172181127	/nfs/dbraw/zinc/18/11/27/172181127.db2.gz	RNJGMGJBMDQNSB-ZCFIWIBFSA-N	-2	3	269.257	-0.151	10	0		CBAEHL
O=C([O-])[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C1CCCCC1	ZINC000038036325	174035209	/nfs/dbraw/zinc/03/52/09/174035209.db2.gz	QNIQTKXRZFQMOD-SECBINFHSA-N	-2	3	295.295	-0.174	10	0		CBAEHL
C[C@@H]([N-]S(=O)(=O)c1c[nH]c(=O)c(Cl)c1)C(=O)[O-]	ZINC000071494083	176191291	/nfs/dbraw/zinc/19/12/91/176191291.db2.gz	HEZJZTCZUXLOKU-SCSAIBSYSA-N	-2	3	280.689	-0.220	10	0		CBAEHL
CCn1cnc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](C)O)c1	ZINC000092889996	544441317	/nfs/dbraw/zinc/44/13/17/544441317.db2.gz	ZHPVJKTZVRAWJQ-XPUUQOCRSA-N	-2	3	277.302	-0.985	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]C1CCOCC1	ZINC000037732101	419412439	/nfs/dbraw/zinc/41/24/39/419412439.db2.gz	JOZQCPGHGAFYGW-UHFFFAOYSA-N	-2	3	275.286	-0.435	10	0		CBAEHL
COC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])C1CC1	ZINC000397263530	329346345	/nfs/dbraw/zinc/34/63/45/329346345.db2.gz	IGMZOEWGOMPHLG-MRVPVSSYSA-N	-2	3	289.313	-0.189	10	0		CBAEHL
Cn1c(=O)[n-]nc1Sc1nccnc1C(=O)[O-]	ZINC000061593627	527022133	/nfs/dbraw/zinc/02/21/33/527022133.db2.gz	ZUACCZKISYYDQB-UHFFFAOYSA-N	-2	3	253.243	-0.252	10	0		CBAEHL
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484005	571763159	/nfs/dbraw/zinc/76/31/59/571763159.db2.gz	KTGFOCFYOZQVRJ-BKPPORCPSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
CCC[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1N)C(=O)[O-]	ZINC000262284843	656130926	/nfs/dbraw/zinc/13/09/26/656130926.db2.gz	MBCBKALCVCAOJY-BYPYZUCNSA-N	-2	3	270.245	-0.547	10	0		CBAEHL
CSCC[C@@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050027303	571766778	/nfs/dbraw/zinc/76/67/78/571766778.db2.gz	DYDKXJWQCIVTMR-PHDIDXHHSA-N	-2	3	264.303	-0.889	10	0	endogenous,in-man	CBAEHL
O=C([O-])[C@@H]1CN(C/C=C/P(=O)([O-])[O-])CC[NH2+]1	ZINC000019364382	351348743	/nfs/dbraw/zinc/34/87/43/351348743.db2.gz	VZXMZMJSGLFKQI-QWJBODLLSA-N	-2	3	250.191	-0.964	10	0	in-vitro	CBAEHL
CCC(NC(C)=O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000059914439	351563924	/nfs/dbraw/zinc/56/39/24/351563924.db2.gz	MFORMDAHVCCVEO-UHFFFAOYSA-N	-4	3	261.107	-0.458	10	0		CBAEHL
CCOC(=O)c1nc2c(N)[n-]c(=O)nc2nc1[O-]	ZINC000584659104	355034438	/nfs/dbraw/zinc/03/44/38/355034438.db2.gz	XFYBZLWICNEJBS-UHFFFAOYSA-N	-2	3	251.202	-0.580	10	0		CBAEHL
CCOC(=O)c1nc2c(N)[n-]c(=O)nc2[n-]c1=O	ZINC000584659104	355034442	/nfs/dbraw/zinc/03/44/42/355034442.db2.gz	XFYBZLWICNEJBS-UHFFFAOYSA-N	-2	3	251.202	-0.580	10	0		CBAEHL
C[C@]([NH3+])(CC[S@@](=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005759224	170137786	/nfs/dbraw/zinc/13/77/86/170137786.db2.gz	POGOJCXSUGLFOX-XHLQUELWSA-N	-2	3	259.220	-0.938	10	0		CBAEHL
CC[C@@H](C)[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244621	171097986	/nfs/dbraw/zinc/09/79/86/171097986.db2.gz	FCTKBCKKHLNPIQ-VDTYLAMSSA-N	-2	3	269.257	-0.708	10	0		CBAEHL
NC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1	ZINC000021792207	171324236	/nfs/dbraw/zinc/32/42/36/171324236.db2.gz	WXRMXCUCRWUZPG-UHFFFAOYSA-N	-2	3	264.284	-0.790	10	0		CBAEHL
NC(=O)C[C@@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-]	ZINC000022219854	171377370	/nfs/dbraw/zinc/37/73/70/171377370.db2.gz	LMZXYSOWULVEJJ-SSDOTTSWSA-N	-2	3	268.225	-0.844	10	0		CBAEHL
CCN(CC)S(=O)(=O)[N-]c1cnn(CC(=O)[O-])c1	ZINC000038030524	174022362	/nfs/dbraw/zinc/02/23/62/174022362.db2.gz	IEFYFSUGYTXLHB-UHFFFAOYSA-N	-2	3	276.318	-0.034	10	0		CBAEHL
CCn1cc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](C)O)nc1C	ZINC000050265421	544419384	/nfs/dbraw/zinc/41/93/84/544419384.db2.gz	KMRLCCHGCGJLRO-IMTBSYHQSA-N	-2	3	291.329	-0.676	10	0		CBAEHL
Cc1nc(CS(C)(=O)=O)[n-]c(=O)c1CCC(=O)[O-]	ZINC000052789284	526912900	/nfs/dbraw/zinc/91/29/00/526912900.db2.gz	FAOYGESNRDJOST-UHFFFAOYSA-N	-2	3	274.298	-0.360	10	0		CBAEHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000050027205	571766385	/nfs/dbraw/zinc/76/63/85/571766385.db2.gz	XMBSYZWANAQXEV-MNOVXSKESA-N	-2	3	294.307	-0.009	10	0	endogenous,in-man	CBAEHL
CCOCCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037731699	351402743	/nfs/dbraw/zinc/40/27/43/351402743.db2.gz	UGRXRECMBZLHJE-UHFFFAOYSA-N	-2	3	277.302	-0.187	10	0		CBAEHL
O=C1[N-]c2c(cccc2-c2n[nH]c(=O)[n-]c2=O)C1=O	ZINC000039152534	351412730	/nfs/dbraw/zinc/41/27/30/351412730.db2.gz	UPEUELMTJLKPFX-UHFFFAOYSA-N	-2	3	258.193	-0.328	10	0		CBAEHL
Nc1cc(=O)[n-]c(CCN2C[C@@H](C(=O)[O-])CC2=O)n1	ZINC000065426883	351590290	/nfs/dbraw/zinc/59/02/90/351590290.db2.gz	LNWCJKNRBDLNAY-LURJTMIESA-N	-2	3	266.257	-0.760	10	0		CBAEHL
CS(=O)(=O)[N-]c1ccc2c(c1)C(=O)N(CC(=O)[O-])C2=O	ZINC000148631449	351930359	/nfs/dbraw/zinc/93/03/59/351930359.db2.gz	JWCUQWODACPSDC-UHFFFAOYSA-N	-2	3	298.276	-0.261	10	0		CBAEHL
C[S@](=O)CCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000229193747	352265802	/nfs/dbraw/zinc/26/58/02/352265802.db2.gz	LQPMGQZREUYYDZ-KRWDZBQOSA-N	-2	3	295.342	-0.845	10	0		CBAEHL
C[S@@](=O)CCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000229193738	352266388	/nfs/dbraw/zinc/26/63/88/352266388.db2.gz	LQPMGQZREUYYDZ-QGZVFWFLSA-N	-2	3	295.342	-0.845	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@@H]1CCSC1	ZINC000231346100	352275767	/nfs/dbraw/zinc/27/57/67/352275767.db2.gz	QUAARILNHCTUTR-RXMQYKEDSA-N	-2	3	277.327	-0.108	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@H]1CCSC1	ZINC000231346104	352276104	/nfs/dbraw/zinc/27/61/04/352276104.db2.gz	QUAARILNHCTUTR-YFKPBYRVSA-N	-2	3	277.327	-0.108	10	0		CBAEHL
CCCC[C@@H](NC(=O)CN1CC(=O)[N-]C1=O)C(=O)[O-]	ZINC000262259472	190051367	/nfs/dbraw/zinc/05/13/67/190051367.db2.gz	GACGVEDJRRCVRK-SSDOTTSWSA-N	-2	3	271.273	-0.702	10	0		CBAEHL
O=C([O-])[C@@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)c1ccccc1	ZINC000019519723	184534734	/nfs/dbraw/zinc/53/47/34/184534734.db2.gz	BAZITIOLRSWZER-JTQLQIEISA-N	-2	3	289.247	-0.381	10	0		CBAEHL
CCOC(=O)C(Sc1n[nH]c(=O)[n-]c1=O)=C(C)[O-]	ZINC000005695592	170129838	/nfs/dbraw/zinc/12/98/38/170129838.db2.gz	BQRFQCQHCIZRJK-RXMQYKEDSA-N	-2	3	273.270	-0.929	10	0		CBAEHL
C[C@@]([NH3+])(CC[S@](=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005759226	170137733	/nfs/dbraw/zinc/13/77/33/170137733.db2.gz	POGOJCXSUGLFOX-NPMWZIQKSA-N	-2	3	259.220	-0.938	10	0		CBAEHL
COc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])c([O-])c1	ZINC000019470713	170804403	/nfs/dbraw/zinc/80/44/03/170804403.db2.gz	CYHJUVLDSLULJT-MRVPVSSYSA-N	-2	3	282.252	-0.541	10	0		CBAEHL
O=C([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCOC2=O)o1	ZINC000020593442	171263000	/nfs/dbraw/zinc/26/30/00/171263000.db2.gz	BEHBDPCEFSCTAF-RXMQYKEDSA-N	-2	3	275.238	-0.428	10	0		CBAEHL
NC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000021949273	171338616	/nfs/dbraw/zinc/33/86/16/171338616.db2.gz	NCKYYODVAHRHMC-UHFFFAOYSA-N	-2	3	276.245	-0.713	10	0		CBAEHL
NC(=O)C[C@H](NC(=O)c1cccc([O-])c1)C(=O)[O-]	ZINC000021964244	171342953	/nfs/dbraw/zinc/34/29/53/171342953.db2.gz	AISDSGKQWKZHOS-QMMMGPOBSA-N	-2	3	252.226	-0.549	10	0		CBAEHL
NC(=O)C[C@@H](NC(=O)c1ccccc1[O-])C(=O)[O-]	ZINC000022141452	171354981	/nfs/dbraw/zinc/35/49/81/171354981.db2.gz	WYQHKPGYIQYFSA-SSDOTTSWSA-N	-2	3	252.226	-0.549	10	0		CBAEHL
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(O)cc1[O-]	ZINC000022165127	171365386	/nfs/dbraw/zinc/36/53/86/171365386.db2.gz	MKEUWMDTDJEAMR-APPZFPTMSA-N	-2	3	267.237	-0.242	10	0		CBAEHL
C[C@@H](O)[C@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-]	ZINC000022171712	171368361	/nfs/dbraw/zinc/36/83/61/171368361.db2.gz	CXLWMJHHZGVDJT-ANLVUFKYSA-N	-2	3	255.226	-0.338	10	0		CBAEHL
C[C@H]([N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1)C(N)=O	ZINC000035149077	172011424	/nfs/dbraw/zinc/01/14/24/172011424.db2.gz	VMQYCQFFBUGUGU-YFKPBYRVSA-N	-2	3	292.338	-0.473	10	0		CBAEHL
C[C@@H]([N-]S(=O)(=O)c1cc(N)cc(F)c1)c1nn[n-]n1	ZINC000071402990	176154647	/nfs/dbraw/zinc/15/46/47/176154647.db2.gz	VAGDAOMAOZPUCU-RXMQYKEDSA-N	-2	3	286.292	-0.040	10	0		CBAEHL
CCn1cc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)nc1C	ZINC000050265419	544420487	/nfs/dbraw/zinc/42/04/87/544420487.db2.gz	KMRLCCHGCGJLRO-HZGVNTEJSA-N	-2	3	291.329	-0.676	10	0		CBAEHL
Cc1nccc(C[N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])n1	ZINC000038037639	260125053	/nfs/dbraw/zinc/12/50/53/260125053.db2.gz	OVXDGGCKQKSSAM-UHFFFAOYSA-N	-2	3	297.296	-0.315	10	0		CBAEHL
CSCC[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027203	571766252	/nfs/dbraw/zinc/76/62/52/571766252.db2.gz	SXGAGTVDWKQYCX-RQJHMYQMSA-N	-2	3	278.330	-0.499	10	0	endogenous,in-man	CBAEHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000050027238	571766842	/nfs/dbraw/zinc/76/68/42/571766842.db2.gz	XMBSYZWANAQXEV-GHMZBOCLSA-N	-2	3	294.307	-0.009	10	0	endogenous,in-man	CBAEHL
CC[C@@H](C)[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040490741	574414813	/nfs/dbraw/zinc/41/48/13/574414813.db2.gz	KTGFOCFYOZQVRJ-BHNWBGBOSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-vitro	CBAEHL
CCC[C@@](C)(O)C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000230685082	582129519	/nfs/dbraw/zinc/12/95/19/582129519.db2.gz	ZJGRQOCPNIBJKD-SNVBAGLBSA-N	-2	3	291.329	-0.063	10	0		CBAEHL
Cn1nnc([N-]S(=O)(=O)c2ccccc2[O-])n1	ZINC000127417528	656068352	/nfs/dbraw/zinc/06/83/52/656068352.db2.gz	KSRKBRKRPUUQPD-UHFFFAOYSA-N	-2	3	255.259	-0.284	10	0		CBAEHL
CC[C@H](COC)[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000079741588	351694404	/nfs/dbraw/zinc/69/44/04/351694404.db2.gz	NZKCJSIWZZAUMF-ZCFIWIBFSA-N	-2	3	277.302	-0.189	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CC1CCOCC1	ZINC000104188226	351789398	/nfs/dbraw/zinc/78/93/98/351789398.db2.gz	UPPOUZASNHDELT-UHFFFAOYSA-N	-2	3	289.313	-0.187	10	0		CBAEHL
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002516118	169798731	/nfs/dbraw/zinc/79/87/31/169798731.db2.gz	ADHNYKZHPOEULM-BQBZGAKWSA-N	-2	3	278.330	-0.499	10	0	endogenous,in-man	CBAEHL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1	ZINC000005259901	170081031	/nfs/dbraw/zinc/08/10/31/170081031.db2.gz	MOYKUQYGWDNEEM-UHFFFAOYSA-N	-2	3	292.338	-0.117	10	0		CBAEHL
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](C)O	ZINC000020255033	171108856	/nfs/dbraw/zinc/10/88/56/171108856.db2.gz	YWRKPWJWOKUBOT-CAHLUQPWSA-N	-2	3	278.286	-0.596	10	0		CBAEHL
NC(=O)C[C@@H](NC(=O)c1cccc([O-])c1)C(=O)[O-]	ZINC000021964240	171343110	/nfs/dbraw/zinc/34/31/10/171343110.db2.gz	AISDSGKQWKZHOS-MRVPVSSYSA-N	-2	3	252.226	-0.549	10	0		CBAEHL
CC(C)(C)[C@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-]	ZINC000035389812	172172817	/nfs/dbraw/zinc/17/28/17/172172817.db2.gz	QXHMFNRMKXWDPW-SSDOTTSWSA-N	-2	3	269.257	-0.295	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CC[C@@H]1CCCO1	ZINC000038095998	174110105	/nfs/dbraw/zinc/11/01/05/174110105.db2.gz	BKUNBEQYQFSEPZ-ZETCQYMHSA-N	-2	3	289.313	-0.045	10	0		CBAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CC[C@H]1CCCO1	ZINC000038095999	174110447	/nfs/dbraw/zinc/11/04/47/174110447.db2.gz	BKUNBEQYQFSEPZ-SSDOTTSWSA-N	-2	3	289.313	-0.045	10	0		CBAEHL
O=C([O-])CC[N-]S(=O)(=O)c1c[nH]c(=O)c(Cl)c1	ZINC000071494086	176191369	/nfs/dbraw/zinc/19/13/69/176191369.db2.gz	CHCFUNPDDJFYPV-UHFFFAOYSA-N	-2	3	280.689	-0.219	10	0		CBAEHL
C[C@H](O)[C@@H]([N-]S(=O)(=O)c1cncc(F)c1)C(=O)[O-]	ZINC000044260390	544418352	/nfs/dbraw/zinc/41/83/52/544418352.db2.gz	NOBFXMFFAQJMTA-YLWLKBPMSA-N	-2	3	278.261	-0.667	10	0		CBAEHL
C[C@@]1(C[N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCOC1	ZINC000397221933	329344912	/nfs/dbraw/zinc/34/49/12/329344912.db2.gz	GQBJWBFLKADKNI-JTQLQIEISA-N	-2	3	289.313	-0.187	10	0		CBAEHL
COC[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])C1CC1	ZINC000397263533	329346324	/nfs/dbraw/zinc/34/63/24/329346324.db2.gz	IGMZOEWGOMPHLG-QMMMGPOBSA-N	-2	3	289.313	-0.189	10	0		CBAEHL
N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000032839145	571744854	/nfs/dbraw/zinc/74/48/54/571744854.db2.gz	KDGAYJIGGCDHPH-ZJUUUORDSA-N	-2	3	280.280	-0.400	10	0	endogenous,in-man	CBAEHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000050026786	571764821	/nfs/dbraw/zinc/76/48/21/571764821.db2.gz	XMBSYZWANAQXEV-WDEREUQCSA-N	-2	3	294.307	-0.009	10	0	endogenous,in-man	CBAEHL
CSCC[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027234	571766848	/nfs/dbraw/zinc/76/68/48/571766848.db2.gz	SXGAGTVDWKQYCX-RNFRBKRXSA-N	-2	3	278.330	-0.499	10	0	endogenous,in-man	CBAEHL
CSCC[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027698	571768971	/nfs/dbraw/zinc/76/89/71/571768971.db2.gz	QTZXSYBVOSXBEJ-RITPCOANSA-N	-2	3	264.303	-0.889	10	0	endogenous,in-man	CBAEHL
O=c1[n-]c(=O)n(Cc2nn[n-]n2)cc1Br	ZINC000306723400	352753280	/nfs/dbraw/zinc/75/32/80/352753280.db2.gz	HDUNLTRMEQKISY-UHFFFAOYSA-N	-2	3	273.050	-0.727	10	0		CBAEHL
[NH3+]CCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000005828562	170144447	/nfs/dbraw/zinc/14/44/47/170144447.db2.gz	DXGBLRMRXHGUFX-UHFFFAOYSA-N	-3	3	263.123	-0.883	10	0		CBAEHL
COc1ccc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)c([O-])c1	ZINC000019425836	170794848	/nfs/dbraw/zinc/79/48/48/170794848.db2.gz	HYXWZSQRCYKPPG-QUBYGPBYSA-N	-2	3	269.253	-0.035	10	0		CBAEHL
NS(=O)(=O)c1cccc([N-]S(=O)(=O)CC(=O)[O-])c1	ZINC000020245519	171098548	/nfs/dbraw/zinc/09/85/48/171098548.db2.gz	PLLLSRRWWNLWIV-UHFFFAOYSA-N	-2	3	294.310	-0.840	10	0		CBAEHL
CN(C)CC[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1	ZINC000020593292	171263016	/nfs/dbraw/zinc/26/30/16/171263016.db2.gz	ZDMGKGUOGPSMHK-UHFFFAOYSA-N	-2	3	262.287	-0.182	10	0		CBAEHL
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccc(O)cc1[O-]	ZINC000022165135	171365316	/nfs/dbraw/zinc/36/53/16/171365316.db2.gz	MKEUWMDTDJEAMR-VXNVDRBHSA-N	-2	3	267.237	-0.242	10	0		CBAEHL
CNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000037207190	173028462	/nfs/dbraw/zinc/02/84/62/173028462.db2.gz	VDMOXAAVONPGHP-UHFFFAOYSA-N	-2	3	290.272	-0.452	10	0		CBAEHL
C[C@@H](C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])N(C)C	ZINC000038088361	174101524	/nfs/dbraw/zinc/10/15/24/174101524.db2.gz	LTRMQPWZLMPIHL-LURJTMIESA-N	-2	3	276.318	-0.664	10	0		CBAEHL
CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484006	174287684	/nfs/dbraw/zinc/28/76/84/174287684.db2.gz	KTGFOCFYOZQVRJ-ACLDMZEESA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1cncc(F)c1)C(=O)[O-]	ZINC000044260394	544419269	/nfs/dbraw/zinc/41/92/69/544419269.db2.gz	NOBFXMFFAQJMTA-SVGQVSJJSA-N	-2	3	278.261	-0.667	10	0		CBAEHL
CC(C)OCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000160003660	544474406	/nfs/dbraw/zinc/47/44/06/544474406.db2.gz	OSEGKUHASVIGQA-UHFFFAOYSA-N	-2	3	277.302	-0.189	10	0		CBAEHL
C[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])[C@H]1CCCO1	ZINC000037732009	419414969	/nfs/dbraw/zinc/41/49/69/419414969.db2.gz	KSEUJWDPDFIFLW-POYBYMJQSA-N	-2	3	289.313	-0.046	10	0		CBAEHL
C[C@]1(C[N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCOC1	ZINC000397221935	329344765	/nfs/dbraw/zinc/34/47/65/329344765.db2.gz	GQBJWBFLKADKNI-SNVBAGLBSA-N	-2	3	289.313	-0.187	10	0		CBAEHL
C[C@@]1([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCOC1	ZINC000161642355	329950027	/nfs/dbraw/zinc/95/00/27/329950027.db2.gz	BKIFTKRDHGGXDC-SECBINFHSA-N	-2	3	275.286	-0.435	10	0		CBAEHL
CC(C)C[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033807478	571747092	/nfs/dbraw/zinc/74/70/92/571747092.db2.gz	NFNVDJGXRFEYTK-SFYZADRCSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040439604	571761956	/nfs/dbraw/zinc/76/19/56/571761956.db2.gz	KTGFOCFYOZQVRJ-FJXKBIBVSA-N	-2	3	260.290	-0.206	10	0	endogenous,in-man	CBAEHL
CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050026789	571764904	/nfs/dbraw/zinc/76/49/04/571764904.db2.gz	SNFUTDLOCQQRQD-ACLDMZEESA-N	-2	3	260.290	-0.206	10	0	endogenous,in-vitro	CBAEHL
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027879	571769623	/nfs/dbraw/zinc/76/96/23/571769623.db2.gz	QZOSVNLXLSNHQK-NXEZZACHSA-N	-2	3	296.279	-0.694	10	0	endogenous,in-man	CBAEHL