smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])Cn1c2cccnc2n(-c2ccc3c(c2)OCO3)c1=O	ZINC000139091402	186020480	/nfs/dbraw/zinc/02/04/80/186020480.db2.gz	RSTGZCQTNQDXHP-UHFFFAOYSA-N	-1	0	313.269	1.001	1	0		DDAFRM
O=c1[nH]cnc2c1ncn2CCCCCCC[P@](=O)([O-])O	ZINC000073198209	191291156	/nfs/dbraw/zinc/29/11/56/191291156.db2.gz	KQAHMRYXFUWNSK-UHFFFAOYSA-N	-1	0	314.282	1.248	1	0		DDAFRM
C[C@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](C)CC[C@H]3O)[C@H]12	ZINC000059586537	290897842	/nfs/dbraw/zinc/89/78/42/290897842.db2.gz	CPNJJSKYGOUCLT-YHCCRNOVSA-N	-1	0	312.362	1.876	1	0	biogenic,in-vitro	DDAFRM
O=C([O-])CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1	ZINC000003600351	181038797	/nfs/dbraw/zinc/03/87/97/181038797.db2.gz	BTWIKWLZLWUPEG-UHFFFAOYSA-N	-1	0	320.322	1.941	1	0		DDAFRM
C[C@@H](Sc1nc2c3ccccc3[nH]c2c(=O)n1N)C(=O)[O-]	ZINC000040861923	183143999	/nfs/dbraw/zinc/14/39/99/183143999.db2.gz	ISWRHSISWGSEJW-ZCFIWIBFSA-N	-1	0	304.331	1.157	1	0		DDAFRM
COC(=O)c1c([O-])c2ncsc2n(-c2ccccc2)c1=O	ZINC000035010297	182746394	/nfs/dbraw/zinc/74/63/94/182746394.db2.gz	SYKWTEZBKDDBDX-UHFFFAOYSA-N	-1	0	302.311	1.939	1	0		DDAFRM
CC(=O)NC[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)[O-]	ZINC000043060063	183332796	/nfs/dbraw/zinc/33/27/96/183332796.db2.gz	HMVWWOIJMGSMLE-SECBINFHSA-N	-1	0	319.144	1.313	1	0		DDAFRM
COc1ccc([C@]2(O)COc3cc(O)cc(O)c3C2=O)cc1	ZINC000095486266	560061529	/nfs/dbraw/zinc/06/15/29/560061529.db2.gz	NEHBSKLUQKTQFS-MRXNPFEDSA-N	-1	0	302.282	1.569	1	0	biogenic,in-vitro	DDAFRM
C[C@@]1(CC(=O)[O-])c2ccc(Cl)cc2-c2[nH]c(=O)c(=O)[nH]c21	ZINC000003923145	181058089	/nfs/dbraw/zinc/05/80/89/181058089.db2.gz	XNLOOYJBLRHTMX-CQSZACIVSA-N	-1	0	306.705	1.478	1	0	in-vivo	DDAFRM
COc1ccc(Oc2c(Cl)cnn(CC(=O)[O-])c2=O)cc1	ZINC000073369970	191309731	/nfs/dbraw/zinc/30/97/31/191309731.db2.gz	MUKHQLMXRYBHJI-UHFFFAOYSA-N	-1	0	310.693	1.782	1	0		DDAFRM
O=C(CSC(=S)[N-][C@H]1CCOC1=O)Nc1ccccc1	ZINC000096929090	185392303	/nfs/dbraw/zinc/39/23/03/185392303.db2.gz	CNLKNUZDGZHGPP-JTQLQIEISA-N	-1	0	310.400	1.548	1	0		DDAFRM
CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1NCC(=O)[O-]	ZINC000021522861	182278536	/nfs/dbraw/zinc/27/85/36/182278536.db2.gz	CMFDSBFCJKYDOF-UHFFFAOYSA-N	-1	0	308.359	1.451	1	0		DDAFRM
COC(=O)c1cccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c1	ZINC000028098979	182508602	/nfs/dbraw/zinc/50/86/02/182508602.db2.gz	QQYOGYLHZFMAPH-VOAKCMCISA-N	-1	0	319.313	1.290	1	0		DDAFRM
Cc1cn(Cc2ccc(CCCCC(=O)[O-])cc2)c(=O)[nH]c1=O	ZINC000040943353	183150025	/nfs/dbraw/zinc/15/00/25/183150025.db2.gz	LQAAOAOFFCWKBU-UHFFFAOYSA-N	-1	0	316.357	1.691	1	0		DDAFRM
CC(C)(Cc1nc(CS(=O)(=O)[O-])no1)N(Cl)Cl	ZINC000043065809	183333251	/nfs/dbraw/zinc/33/32/51/183333251.db2.gz	PCRPKSZJRRONGB-UHFFFAOYSA-N	-1	0	304.155	1.388	1	0		DDAFRM
CCN1C(=O)c2cccc3c(N)c(S(=O)(=O)[O-])cc(c32)C1=O	ZINC000103254201	185441479	/nfs/dbraw/zinc/44/14/79/185441479.db2.gz	LAWHBUODSPXKKQ-UHFFFAOYSA-N	-1	0	320.326	1.285	1	0		DDAFRM
CC(=O)N[C@@H](CSC(=O)Nc1ccc(F)cc1)C(=O)[O-]	ZINC000066258706	184399097	/nfs/dbraw/zinc/39/90/97/184399097.db2.gz	DADQNZXCYJIYTE-JTQLQIEISA-N	-1	0	300.311	1.680	1	0		DDAFRM
O=C([O-])c1cn(C[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)cn1	ZINC000013491414	581102129	/nfs/dbraw/zinc/10/21/29/581102129.db2.gz	CQEYRNLQNUBIGU-YFKTTZPYSA-N	-1	0	307.350	1.060	1	0		DDAFRM
O=c1cc([O-])c2ccc3c(c2o1)[C@@H](O)[C@@H](O)C1(CCCCC1)O3	ZINC000040425092	183065261	/nfs/dbraw/zinc/06/52/61/183065261.db2.gz	YTBAKVBXGVJIKW-GDBMZVCRSA-N	-1	0	318.325	1.988	1	0		DDAFRM
CCOC(=O)c1[n-]nc2c1C(=O)N(c1ccccc1OC)C2=O	ZINC000049089118	183711771	/nfs/dbraw/zinc/71/17/71/183711771.db2.gz	HQWJJAVSSGLIKR-UHFFFAOYSA-N	-1	0	315.285	1.396	1	0		DDAFRM
COc1ccc(Oc2nc(OC)cc(OC)n2)c(C(=O)[O-])c1	ZINC000103188629	185437420	/nfs/dbraw/zinc/43/74/20/185437420.db2.gz	XECAUWWADRSHSN-UHFFFAOYSA-N	-1	0	306.274	1.993	1	0		DDAFRM
CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](O)c3ccccc3)[C@H]2O1	ZINC000003800012	181046220	/nfs/dbraw/zinc/04/62/20/181046220.db2.gz	BYVJIRPIRRSHIN-ITDIGPHOSA-N	-1	0	317.341	1.877	1	0		DDAFRM
COc1cc2nc3sc(C(=O)[O-])cn3c(=O)c2cc1OC	ZINC000040620250	183109386	/nfs/dbraw/zinc/10/93/86/183109386.db2.gz	NIIMQAYHOYZTDN-UHFFFAOYSA-N	-1	0	306.299	1.625	1	0		DDAFRM
O=c1nc2cc(-c3ccc(Br)cc3)[n-]n2c(=O)[nH]1	ZINC000096928217	185392040	/nfs/dbraw/zinc/39/20/40/185392040.db2.gz	DYSAQJGYDNXBPA-UHFFFAOYSA-N	-1	0	307.107	1.553	1	0		DDAFRM
COC(=O)CC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)[O-]	ZINC000028264391	182518524	/nfs/dbraw/zinc/51/85/24/182518524.db2.gz	BUQIHBAGMSTXKR-MFKMUULPSA-N	-1	0	305.330	1.618	1	0		DDAFRM
C[C@@H]1CN(c2ccc(C(=O)[O-])cc2)C(=O)c2c(N)ncnc2O1	ZINC000096917779	185391450	/nfs/dbraw/zinc/39/14/50/185391450.db2.gz	IGKCGJAKIZMRAN-MRVPVSSYSA-N	-1	0	314.301	1.185	1	0		DDAFRM
CC(=O)Nc1ccc(-c2csc(NC(=O)C(=O)[O-])n2)cc1	ZINC000040639490	183113323	/nfs/dbraw/zinc/11/33/23/183113323.db2.gz	ZSPUZZXZBZUXBX-UHFFFAOYSA-N	-1	0	305.315	1.792	1	0		DDAFRM
NC(=O)c1cccc(Cn2cc(C(=O)[O-])c(=O)c3ccccc32)c1	ZINC000045351774	183499857	/nfs/dbraw/zinc/49/98/57/183499857.db2.gz	UIKKVSKHTUMIMM-UHFFFAOYSA-N	-1	0	322.320	1.847	1	0		DDAFRM
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCc1cn2ccccc2n1	ZINC000006530598	181350907	/nfs/dbraw/zinc/35/09/07/181350907.db2.gz	VROWIWYEWQCMRD-STQMWFEESA-N	-1	0	301.346	1.842	3	0		DDAFRM
Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)[O-]	ZINC000006769748	181385910	/nfs/dbraw/zinc/38/59/10/181385910.db2.gz	HSVLTTYTDPKFPA-UHFFFAOYSA-N	-1	0	300.322	1.252	1	0		DDAFRM
COCCc1cccc([N-]c2n[n+]([O-])c3ccccc3[n+]2[O-])c1	ZINC000101004955	193806813	/nfs/dbraw/zinc/80/68/13/193806813.db2.gz	DNVZQTUUXDTYLE-UHFFFAOYSA-N	-1	0	312.329	1.434	1	0		DDAFRM
O=C([O-])C[C@@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1	ZINC000039200836	183014714	/nfs/dbraw/zinc/01/47/14/183014714.db2.gz	PDEPTFOGWGJVHL-GWCFXTLKSA-N	-1	0	312.778	1.747	1	0		DDAFRM
Nc1nc(C(=O)NC[P@@](=O)([O-])O)c(-c2cccs2)s1	ZINC000066100463	184389386	/nfs/dbraw/zinc/38/93/86/184389386.db2.gz	BTSBNUDEJIJZRQ-UHFFFAOYSA-N	-1	0	319.304	1.319	1	0		DDAFRM
Cn1c2cc3cc(OCCCC(=O)[O-])ccc3nc2n(C)c1=O	ZINC000013725593	181884813	/nfs/dbraw/zinc/88/48/13/181884813.db2.gz	AZMMRGPSJADLIU-UHFFFAOYSA-N	-1	0	315.329	1.669	1	0		DDAFRM
COc1ccc2c(c1)sc1ncc(-c3nnn[n-]3)c(=O)n21	ZINC000027898325	182496127	/nfs/dbraw/zinc/49/61/27/182496127.db2.gz	VWNUAZZTLFYWIX-UHFFFAOYSA-N	-1	0	300.303	1.098	1	0		DDAFRM
O=C([O-])c1ccc(O[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)cc1	ZINC000096939187	185393074	/nfs/dbraw/zinc/39/30/74/185393074.db2.gz	YIPAROAGFJSWKF-NEBZKDRISA-N	-1	0	319.357	1.995	1	0		DDAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCSC3)nc21	ZINC000006425956	181339741	/nfs/dbraw/zinc/33/97/41/181339741.db2.gz	CCPFENJVIWXKFU-UHFFFAOYSA-N	-1	0	323.349	1.764	1	0		DDAFRM
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)NCc1cn2ccccc2n1	ZINC000006530599	181351094	/nfs/dbraw/zinc/35/10/94/181351094.db2.gz	VROWIWYEWQCMRD-CHWSQXEVSA-N	-1	0	301.346	1.842	3	0		DDAFRM
COc1ccc(/C=C/C[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-])cc1OC	ZINC000013808449	181899842	/nfs/dbraw/zinc/89/98/42/181899842.db2.gz	QCPZITTZIDOXGX-LXYZTQFVSA-N	-1	0	323.345	1.610	1	0		DDAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC(OC)C3)nc21	ZINC000029327650	182560535	/nfs/dbraw/zinc/56/05/35/182560535.db2.gz	MHYBYPZTVWJNNB-UHFFFAOYSA-N	-1	0	321.308	1.089	1	0		DDAFRM
[NH3+][C@H](C(=O)[O-])c1ccc(C[P@@](=O)([O-])O)cc1Br	ZINC000013650427	181873870	/nfs/dbraw/zinc/87/38/70/181873870.db2.gz	WSFPZOCDMAXLLI-QMMMGPOBSA-N	-1	0	324.067	1.211	1	0		DDAFRM
O=C([O-])C[C@H](c1ccco1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000004126839	181076681	/nfs/dbraw/zinc/07/66/81/181076681.db2.gz	YIBHBFPEZQVAFY-DLHUNUQVSA-N	-1	0	303.314	1.827	2	0		DDAFRM
CCCC[C@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	ZINC000013819898	181902134	/nfs/dbraw/zinc/90/21/34/181902134.db2.gz	VJKYJFYVYYDYKV-DGCLKSJQSA-N	-1	0	314.426	1.887	1	0		DDAFRM
CC(C)(Cc1ncnn1CCS(=O)(=O)[O-])N(Cl)Cl	ZINC000042922519	183317964	/nfs/dbraw/zinc/31/79/64/183317964.db2.gz	ZGRVFHQQABYUTE-UHFFFAOYSA-N	-1	0	317.198	1.097	1	0		DDAFRM
CC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@](C)(S(=O)(=O)[O-])[C@H]1[C@@H]2O	ZINC000095560890	185380093	/nfs/dbraw/zinc/38/00/93/185380093.db2.gz	PBDNFCSOADCJKH-IWTMDLJTSA-N	-1	0	318.435	1.998	1	0		DDAFRM
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1nc2ccccc2s1	ZINC000096916376	185391409	/nfs/dbraw/zinc/39/14/09/185391409.db2.gz	FCQHPSNMASGXIK-MRVPVSSYSA-N	-1	0	307.356	1.977	1	0		DDAFRM
COC(=O)c1sccc1NC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-]	ZINC000013146609	181833185	/nfs/dbraw/zinc/83/31/85/181833185.db2.gz	WGGDZVMAHDSLOT-URPMGSGRSA-N	-1	0	321.354	1.996	1	0		DDAFRM
[NH3+][C@]1(C(=O)[O-])[C@H]2C[C@H]([C@@H](CCc3ccccc3)C2)[C@@H]1C(=O)[O-]	ZINC000064539727	184299174	/nfs/dbraw/zinc/29/91/74/184299174.db2.gz	UKVYGVWUUXAVTQ-BAHXQUAYSA-N	-1	0	303.358	1.758	1	0		DDAFRM
Cc1cc(O)cc2c1C(=O)C[C@@](O)(Cc1cc([O-])cc(=O)o1)O2	ZINC000013369217	560215069	/nfs/dbraw/zinc/21/50/69/560215069.db2.gz	PCNFFWATXFRKOF-MRXNPFEDSA-N	-1	0	318.281	1.256	1	0	in-vitro	DDAFRM
CC[C@@H](C)[C@@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1	ZINC000014414825	571705230	/nfs/dbraw/zinc/70/52/30/571705230.db2.gz	PXZGUAVTZUPRMI-QQPZWCTJSA-N	-1	0	324.373	1.847	1	0	endogenous,in-man	DDAFRM
Cc1csc2nc(CNC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cn12	ZINC000004033761	181065440	/nfs/dbraw/zinc/06/54/40/181065440.db2.gz	JNWQGDIZBYYIHC-RYUDHWBXSA-N	-1	0	319.386	1.987	3	0		DDAFRM
Nc1nc2sc3c(c2cc1C(=O)NCC(=O)[O-])CCCC3	ZINC000006721862	181376962	/nfs/dbraw/zinc/37/69/62/181376962.db2.gz	ZGXRICJSJSOBBZ-UHFFFAOYSA-N	-1	0	305.359	1.572	3	0		DDAFRM
COc1ccc(NC(=O)SC[C@H](NC(C)=O)C(=O)[O-])cc1	ZINC000066259646	184399195	/nfs/dbraw/zinc/39/91/95/184399195.db2.gz	YCZPZCRADOKXDH-NSHDSACASA-N	-1	0	312.347	1.550	1	0		DDAFRM
Nc1cccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2)c1	ZINC000005582257	181260795	/nfs/dbraw/zinc/26/07/95/181260795.db2.gz	PJJBSBHRAIWQHB-UHFFFAOYSA-N	-1	0	306.343	1.549	1	0		DDAFRM
CN1C(C(=O)Nc2ccno2)=C([O-])c2ccccc2S1(=O)=O	ZINC000040375527	183056940	/nfs/dbraw/zinc/05/69/40/183056940.db2.gz	XBSGTDHXGRGICA-UHFFFAOYSA-N	-1	0	321.314	1.174	1	0		DDAFRM
CC(=O)c1cc(-c2csc(NC(=O)C(=O)[O-])n2)ccc1O	ZINC000040639784	183113079	/nfs/dbraw/zinc/11/30/79/183113079.db2.gz	ZJBLLRDIWAWPTN-UHFFFAOYSA-N	-1	0	306.299	1.741	1	0		DDAFRM
O=C([O-])c1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1	ZINC000096906985	185390755	/nfs/dbraw/zinc/39/07/55/185390755.db2.gz	PYRXQDVXRFIBHH-UHFFFAOYSA-N	-1	0	318.329	1.484	1	0		DDAFRM
COc1ccc(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)[O-])cc1	ZINC000064512454	184298495	/nfs/dbraw/zinc/29/84/95/184298495.db2.gz	DFIXDJRGFPYTRF-XJFOESAGSA-N	-1	0	305.330	1.190	1	0		DDAFRM
[NH3+][C@@](C[C@H]1CCOc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	ZINC000013777313	181894814	/nfs/dbraw/zinc/89/48/14/181894814.db2.gz	XDGCJSJPDQNCBK-HNNUMXFLSA-N	-1	0	305.330	1.446	1	0		DDAFRM
O=C(Nc1ccccc1F)c1c([O-])nc2sccn2c1=O	ZINC000017224452	182080461	/nfs/dbraw/zinc/08/04/61/182080461.db2.gz	WEYCBWFTVJIATQ-UHFFFAOYSA-N	-1	0	305.290	1.853	1	0		DDAFRM
O=C([O-])C[C@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1	ZINC000039200840	183015162	/nfs/dbraw/zinc/01/51/62/183015162.db2.gz	PDEPTFOGWGJVHL-ZWNOBZJWSA-N	-1	0	312.778	1.747	1	0		DDAFRM
COc1cc(OC)cc(-c2csc(NC(=O)C(=O)[O-])n2)c1	ZINC000039415208	183018111	/nfs/dbraw/zinc/01/81/11/183018111.db2.gz	UDILYWUJOHMWFZ-UHFFFAOYSA-N	-1	0	308.315	1.850	1	0		DDAFRM
COc1cc(CC[C@]([NH3+])(C(=O)[O-])[C@@H]2C[C@@H]2C(=O)[O-])cc(OC)c1	ZINC000027202000	182465655	/nfs/dbraw/zinc/46/56/55/182465655.db2.gz	CCVGLZJOJGBQTG-WOSRLPQWSA-N	-1	0	323.345	1.139	1	0		DDAFRM
CC[C@H](C)[C@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@]1(C)CO1	ZINC000013308615	574413085	/nfs/dbraw/zinc/41/30/85/574413085.db2.gz	PXZGUAVTZUPRMI-KUISERDDSA-N	-1	0	324.373	1.847	1	0	endogenous,in-man	DDAFRM
Cc1cc2c(c(C)c1CCOS(=O)(=O)[O-])C(=O)[C@@H](C)[C@@H]2O	ZINC000072142408	191049404	/nfs/dbraw/zinc/04/94/04/191049404.db2.gz	AJYKBYFVDNGNQI-ZANVPECISA-N	-1	0	314.359	1.531	1	0		DDAFRM
COc1ccc(CC[C@]([NH3+])(C(=O)[O-])[C@H]2C[C@@H]2C(=O)[O-])cc1OC	ZINC000013777493	181894920	/nfs/dbraw/zinc/89/49/20/181894920.db2.gz	FOSXFCPOIQPYNT-XMZIXOGTSA-N	-1	0	323.345	1.139	1	0		DDAFRM
COc1cccc([N-]S(=O)(=O)c2csc(C(N)=O)c2)c1	ZINC000006859466	181398441	/nfs/dbraw/zinc/39/84/41/181398441.db2.gz	SRTLGXRWSJHPHY-UHFFFAOYSA-N	-1	0	312.372	1.656	3	0		DDAFRM
O=C([O-])CNC(=O)c1ccccc1[125I]	ZINC000100522166	193800335	/nfs/dbraw/zinc/80/03/35/193800335.db2.gz	CORFWQGVBFFZHF-CKWBHOIGSA-N	-1	0	303.072	1.106	1	0	in-man	DDAFRM
[O-]c1c([C@@H](c2cccs2)N2CCOCC2)sc2ncnn12	ZINC000022610168	182328014	/nfs/dbraw/zinc/32/80/14/182328014.db2.gz	YVOKETXNMLNVRD-SNVBAGLBSA-N	-1	0	322.415	1.980	3	0		DDAFRM
COC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c1	ZINC000028098985	182508876	/nfs/dbraw/zinc/50/88/76/182508876.db2.gz	QQYOGYLHZFMAPH-XQHKEYJVSA-N	-1	0	319.313	1.290	1	0		DDAFRM
COc1ccc(OC)c(-c2csc(NC(=O)C(=O)[O-])n2)c1	ZINC000039415210	183018548	/nfs/dbraw/zinc/01/85/48/183018548.db2.gz	HFDGOXJFYZFEMS-UHFFFAOYSA-N	-1	0	308.315	1.850	1	0		DDAFRM
O=C1CN(Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)[N-]1	ZINC000072118734	191039057	/nfs/dbraw/zinc/03/90/57/191039057.db2.gz	QXCPMUDLCMRGMU-UHFFFAOYSA-N	-1	0	318.354	1.656	1	0		DDAFRM
[NH3+][C@@](C[C@@H]1CCOc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	ZINC000013777310	181894487	/nfs/dbraw/zinc/89/44/87/181894487.db2.gz	XDGCJSJPDQNCBK-KHMNTURCSA-N	-1	0	305.330	1.446	1	0		DDAFRM
O=C([O-])c1cnc2[nH]c(N3CCC[C@@H]3CO)c(F)cc-2c1=O	ZINC000040575463	183104146	/nfs/dbraw/zinc/10/41/46/183104146.db2.gz	WNHSPIFGWAYORR-SSDOTTSWSA-N	-1	0	307.281	1.134	1	0		DDAFRM
COc1cc(OC)nc(N2Cc3ccccc3C[C@H]2C(=O)[O-])n1	ZINC000063539448	190696893	/nfs/dbraw/zinc/69/68/93/190696893.db2.gz	OOWRFBNRKKYLOY-LBPRGKRZSA-N	-1	0	315.329	1.510	1	0		DDAFRM
Cc1csc2nc(CNC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cn12	ZINC000004033763	181065397	/nfs/dbraw/zinc/06/53/97/181065397.db2.gz	JNWQGDIZBYYIHC-NWDGAFQWSA-N	-1	0	319.386	1.987	3	0		DDAFRM
CC[C@@H](C)[C@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1	ZINC000014414834	571705149	/nfs/dbraw/zinc/70/51/49/571705149.db2.gz	PXZGUAVTZUPRMI-ZERZNISWSA-N	-1	0	324.373	1.847	1	0	endogenous,in-man	DDAFRM
COc1cccc2c1C(=O)[C@H](C[C@@H]1SC(=O)[N-]C1=O)CO2	ZINC000169326061	197741630	/nfs/dbraw/zinc/74/16/30/197741630.db2.gz	XOKHBQISDHEBOZ-XCBNKYQSSA-N	-1	0	307.327	1.628	1	0		DDAFRM
COC1C=CC2=N[C@H](n3cc(C)c(=O)c(C)c3C(=O)[O-])N=C2C1	ZINC000205481642	484134029	/nfs/dbraw/zinc/13/40/29/484134029.db2.gz	DDZNFULACDCQIY-INIZCTEOSA-N	-1	0	315.329	1.482	2	0		DDAFRM
Cc1nc2n(n1)-c1nnc(CCCC(=O)[O-])n1-c1ccccc1-2	ZINC000006738961	181380786	/nfs/dbraw/zinc/38/07/86/181380786.db2.gz	NDKLOZGCLWQXNH-UHFFFAOYSA-N	-1	0	310.317	1.544	1	0		DDAFRM
CC(C)[C@]12CC[C@](C)(O1)[C@@H]1CC[C@](C)(S(=O)(=O)[O-])[C@H]1[C@@H]2O	ZINC000095560889	185379903	/nfs/dbraw/zinc/37/99/03/185379903.db2.gz	PBDNFCSOADCJKH-UMBPPFEGSA-N	-1	0	318.435	1.998	1	0		DDAFRM
O=C(Cn1c(=O)oc2ccccc21)Nc1n[n-]c(=S)s1	ZINC000006345347	181332990	/nfs/dbraw/zinc/33/29/90/181332990.db2.gz	KVHHIDWBDMEORU-UHFFFAOYSA-N	-1	0	308.344	1.747	3	0		DDAFRM
COc1ccc(-c2nc(C[S@@](=O)CC(=O)[O-])c(C)o2)cc1	ZINC000006919140	181406098	/nfs/dbraw/zinc/40/60/98/181406098.db2.gz	ONORLIXLQZANQQ-NRFANRHFSA-N	-1	0	309.343	1.992	1	0		DDAFRM
CCCn1c2[nH]c(-c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]c1=O	ZINC000028241370	182515620	/nfs/dbraw/zinc/51/56/20/182515620.db2.gz	WAEZDKQASCOVEK-UHFFFAOYSA-N	-1	0	314.301	1.188	1	0		DDAFRM
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCc1ccc(Cl)cc1	ZINC000003983180	181059481	/nfs/dbraw/zinc/05/94/81/181059481.db2.gz	YNGMLSKSWGCPPB-YVECIDJPSA-N	-1	0	309.749	1.834	1	0		DDAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(C/C=C/c4ccccc4)C(=O)[C@@H]13)O2	ZINC000012566944	181777446	/nfs/dbraw/zinc/77/74/46/181777446.db2.gz	NNUJCNWGCDEOES-BACJLGGISA-N	-1	0	311.337	1.566	1	0		DDAFRM
Cc1csc2nc(CNC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cn12	ZINC000004033762	181065227	/nfs/dbraw/zinc/06/52/27/181065227.db2.gz	JNWQGDIZBYYIHC-VXGBXAGGSA-N	-1	0	319.386	1.987	3	0		DDAFRM
Cc1cc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2)no1	ZINC000100802185	193805095	/nfs/dbraw/zinc/80/50/95/193805095.db2.gz	OPUYWTXBZAJNII-UHFFFAOYSA-N	-1	0	321.314	1.140	1	0		DDAFRM
CCn1c(=O)c2c(C(=O)OC)c(C(=O)[O-])cn2c2ccccc21	ZINC000040631750	183111880	/nfs/dbraw/zinc/11/18/80/183111880.db2.gz	JJNQIPAZCLHCPK-UHFFFAOYSA-N	-1	0	314.297	1.759	1	0		DDAFRM
O=C([O-])C1=CS[C@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12	ZINC000064348966	184295447	/nfs/dbraw/zinc/29/54/47/184295447.db2.gz	PIQJFYXOGLAPEL-BZCFKMEZSA-N	-1	0	307.356	1.312	1	0		DDAFRM
O=C([O-])[C@H]1[C@@H](C(=O)NCc2ccc(F)c(F)c2)[C@H]2CC[C@@H]1O2	ZINC000064512921	184298691	/nfs/dbraw/zinc/29/86/91/184298691.db2.gz	UXOFENJWBWZMKU-MROQNXINSA-N	-1	0	311.284	1.459	1	0		DDAFRM
O=C1CCC(=O)N1c1nn2c([n-]1)nc(-c1ccccc1)cc2=O	ZINC000018100804	182093306	/nfs/dbraw/zinc/09/33/06/182093306.db2.gz	UKMJLCYXTAJGIZ-UHFFFAOYSA-N	-1	0	309.285	1.150	1	0		DDAFRM
COc1cccc(CC[C@]([NH3+])(C(=O)[O-])[C@@H]2C[C@@H]2C(=O)[O-])c1OC	ZINC000027212053	182465702	/nfs/dbraw/zinc/46/57/02/182465702.db2.gz	BUDOMGZVRRGHJH-LYOVBCGYSA-N	-1	0	323.345	1.139	1	0		DDAFRM
CSCCCN(CC(=O)[O-])C(=O)[C@H](C)CSC(C)=O	ZINC000027722272	182489513	/nfs/dbraw/zinc/48/95/13/182489513.db2.gz	CULZBNYMCVLGBF-SECBINFHSA-N	-1	0	307.437	1.569	1	0		DDAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000013427294	181849088	/nfs/dbraw/zinc/84/90/88/181849088.db2.gz	CECJSNLAQXUWRR-UZGDPCLZSA-N	-1	0	317.297	1.051	1	0		DDAFRM
O=C([O-])c1ccccc1O[C@H]1CC[C@H]2C[NH2+][C@H](C(=O)[O-])C[C@H]2C1	ZINC000096939181	185392881	/nfs/dbraw/zinc/39/28/81/185392881.db2.gz	ZSHRAPBFXISAGK-OPDFLTKYSA-N	-1	0	319.357	1.995	1	0		DDAFRM
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCc1cn2ccccc2n1	ZINC000006530596	181350356	/nfs/dbraw/zinc/35/03/56/181350356.db2.gz	VROWIWYEWQCMRD-OLZOCXBDSA-N	-1	0	301.346	1.842	3	0		DDAFRM
O=C1[N-]S(=O)(=O)C[C@]12c1ccccc1-c1ccc(F)cc12	ZINC000013446535	181851662	/nfs/dbraw/zinc/85/16/62/181851662.db2.gz	MUEWFGRQTIPXOU-OAHLLOKOSA-N	-1	0	303.314	1.552	1	0		DDAFRM
CC[C@H](C)[C@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1	ZINC000014414838	571705207	/nfs/dbraw/zinc/70/52/07/571705207.db2.gz	PXZGUAVTZUPRMI-BSABJHKKSA-N	-1	0	324.373	1.847	1	0	endogenous,in-man	DDAFRM
O=c1nc2c(-c3ccc(Br)cc3)c[n-]n2c(=O)[nH]1	ZINC000096928226	185391983	/nfs/dbraw/zinc/39/19/83/185391983.db2.gz	GRMXPNDNVXFIDL-UHFFFAOYSA-N	-1	0	307.107	1.553	1	0		DDAFRM
CCC1S[C@@](N)(C(=O)[O-])C(C(=O)n2nc(C)cc2C)=C1C	ZINC000040405464	183062325	/nfs/dbraw/zinc/06/23/25/183062325.db2.gz	RSGJICOLPNNPGD-SMDDNHRTSA-N	-1	0	309.391	1.927	1	0		DDAFRM
Cc1ccc(NC(=O)CSC(=S)[N-][C@H]2CCOC2=O)cc1	ZINC000096929092	185392155	/nfs/dbraw/zinc/39/21/55/185392155.db2.gz	GNYSXLNTUJAVCS-NSHDSACASA-N	-1	0	324.427	1.857	1	0		DDAFRM
O=C([O-])c1cccc(O[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)c1	ZINC000096939184	185392955	/nfs/dbraw/zinc/39/29/55/185392955.db2.gz	SXJUAZYBSTWULK-NEBZKDRISA-N	-1	0	319.357	1.995	1	0		DDAFRM
Cc1sc(NC(=O)C(=O)[O-])nc1-c1ccc2c(c1)OCCO2	ZINC000040466924	183072772	/nfs/dbraw/zinc/07/27/72/183072772.db2.gz	FAKJGTQFVGUXFJ-UHFFFAOYSA-N	-1	0	320.326	1.913	1	0		DDAFRM
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCCc1ccccc1	ZINC000064512865	184298488	/nfs/dbraw/zinc/29/84/88/184298488.db2.gz	MOFXBJCYHSUVQU-BARDWOONSA-N	-1	0	303.358	1.614	1	0		DDAFRM
CCC1S[C@](N)(C(=O)[O-])C(C(=O)n2nc(C)cc2C)=C1C	ZINC000040405467	183062305	/nfs/dbraw/zinc/06/23/05/183062305.db2.gz	RSGJICOLPNNPGD-RISCZKNCSA-N	-1	0	309.391	1.927	1	0		DDAFRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2SC1	ZINC000027101214	182462491	/nfs/dbraw/zinc/46/24/91/182462491.db2.gz	JBALDBAGYPQKHK-QMTHXVAHSA-N	-1	0	318.354	1.059	1	0		DDAFRM
[O-]c1c([C@H](c2cccs2)N2CCOCC2)sc2ncnn12	ZINC000022610164	182327872	/nfs/dbraw/zinc/32/78/72/182327872.db2.gz	YVOKETXNMLNVRD-JTQLQIEISA-N	-1	0	322.415	1.980	3	0		DDAFRM
COC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])c1	ZINC000025605570	182417711	/nfs/dbraw/zinc/41/77/11/182417711.db2.gz	VVTPMAWXBQQILM-XQHKEYJVSA-N	-1	0	317.297	1.066	1	0		DDAFRM
CC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(S(=O)(=O)[O-])[C@H]1[C@H]2O	ZINC000070454502	560048337	/nfs/dbraw/zinc/04/83/37/560048337.db2.gz	PBDNFCSOADCJKH-MTWVNVMRSA-N	-1	0	318.435	1.998	1	0	biogenic,in-vitro	DDAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCc1cccc(Cl)c1	ZINC000013153691	181834772	/nfs/dbraw/zinc/83/47/72/181834772.db2.gz	FMBYMQRKBYIBDA-RFQIPJPRSA-N	-1	0	321.760	1.653	1	0		DDAFRM
O=C([O-])[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)NCCCc1ccccc1	ZINC000028863878	182541572	/nfs/dbraw/zinc/54/15/72/182541572.db2.gz	MOFXBJCYHSUVQU-YJNKXOJESA-N	-1	0	303.358	1.614	1	0		DDAFRM
O=C([O-])[C@@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)NCc1ccc(F)c(F)c1	ZINC000028864018	182542671	/nfs/dbraw/zinc/54/26/71/182542671.db2.gz	UXOFENJWBWZMKU-UMSGYPCISA-N	-1	0	311.284	1.459	1	0		DDAFRM
O=C1[N-]C(=O)C(=Cc2cc(I)c[nH]2)N1	ZINC000064560759	184300267	/nfs/dbraw/zinc/30/02/67/184300267.db2.gz	BXXFGJGTUQXSBG-KXFIGUGUSA-N	-1	0	303.059	1.640	1	0		DDAFRM
Cc1ccc(NC(=O)[N-]S(=O)(=O)[C@H]2CCCCC2=O)cc1	ZINC000103215810	185438703	/nfs/dbraw/zinc/43/87/03/185438703.db2.gz	MFNRUJJPLCEGAA-ZDUSSCGKSA-N	-1	0	310.375	1.958	1	0		DDAFRM
CC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C(=O)[O-])C[C@H]1c1c[nH]cn1	ZINC000028357788	581098650	/nfs/dbraw/zinc/09/86/50/581098650.db2.gz	JVZKLBBWGMIYNM-CDGCEXEKSA-N	-1	0	309.366	1.286	1	0		DDAFRM
Cc1nn(CC(=O)[O-])c2c1c(=O)c1cc(Cl)ccc1n2O	ZINC000014959929	181978553	/nfs/dbraw/zinc/97/85/53/181978553.db2.gz	ACFNUUVEKNMZOM-UHFFFAOYSA-N	-1	0	307.693	1.635	1	0		DDAFRM
Nc1c2cc(C(=O)[O-])c(=O)[nH]c2sc1C(=O)N1CCCCC1	ZINC000028902890	182545133	/nfs/dbraw/zinc/54/51/33/182545133.db2.gz	FIBIXOYTOHYXPJ-UHFFFAOYSA-N	-1	0	321.358	1.496	1	0		DDAFRM
O=C([O-])c1ccn(S(=O)(=O)c2ccc3ccccc3c2)n1	ZINC000095556275	185379600	/nfs/dbraw/zinc/37/96/00/185379600.db2.gz	FPDIRYSVRRMUAV-UHFFFAOYSA-N	-1	0	302.311	1.972	1	0		DDAFRM
O=C(NCc1ccc(F)cc1)c1c(=O)[nH]c2cccnc2c1[O-]	ZINC000003816787	181046914	/nfs/dbraw/zinc/04/69/14/181046914.db2.gz	YTQNZGHPUXHBMQ-UHFFFAOYSA-N	-1	0	313.288	1.698	1	0		DDAFRM
CC(=O)NCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)[O-]	ZINC000026023926	182429251	/nfs/dbraw/zinc/42/92/51/182429251.db2.gz	XTPKQEXBMHJTDF-OEMOTLHWSA-N	-1	0	310.394	1.814	1	0		DDAFRM
O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)N1CCOCC1	ZINC000058626951	184125528	/nfs/dbraw/zinc/12/55/28/184125528.db2.gz	VLPLWGMKNLKROX-UHFFFAOYSA-N	-1	0	301.302	1.247	1	0	in-vitro	DDAFRM
CCO[C@H]1C=C(C(=O)[O-])O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O	ZINC000095555498	185379830	/nfs/dbraw/zinc/37/98/30/185379830.db2.gz	PPNBAHKUIWGUHN-NJZAAPMLSA-N	-1	0	315.366	1.426	1	0		DDAFRM
O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000222333982	304094590	/nfs/dbraw/zinc/09/45/90/304094590.db2.gz	SBWQMIAVJWVRKE-KHMAMNHCSA-N	-1	0	311.337	1.489	1	0		DDAFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O	ZINC000003791130	181045951	/nfs/dbraw/zinc/04/59/51/181045951.db2.gz	GNVVASBFANKIRW-UHFFFAOYSA-N	-1	0	318.304	1.355	1	0		DDAFRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccc(Cl)cc1	ZINC000013153636	181834474	/nfs/dbraw/zinc/83/44/74/181834474.db2.gz	QGKIVHLGDKAKBZ-RNJOBUHISA-N	-1	0	307.733	1.610	1	0		DDAFRM
O=C([O-])CNC(=O)c1ccccc1[123I]	ZINC000100522164	193800841	/nfs/dbraw/zinc/80/08/41/193800841.db2.gz	CORFWQGVBFFZHF-YWNMBFHISA-N	-1	0	301.073	1.106	1	0	in-man	DDAFRM
COc1c(O)ccc2c1N(C)[C@@H]1C(=C2[O-])C(=O)CC(=O)C1OC	ZINC000095909934	560059335	/nfs/dbraw/zinc/05/93/35/560059335.db2.gz	ZOCPPMOYFVPDBS-DGCLKSJQSA-N	-1	0	319.313	1.890	1	0	biogenic,in-vitro	DDAFRM
O=c1[n-]c(-c2nn(Cc3ccccc3F)c3ncccc23)n[nH]1	ZINC000095584154	185381813	/nfs/dbraw/zinc/38/18/13/185381813.db2.gz	SYQMYTUNIUZPQN-UHFFFAOYSA-N	-1	0	310.292	1.697	1	0		DDAFRM
COC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])c1	ZINC000025605577	182417618	/nfs/dbraw/zinc/41/76/18/182417618.db2.gz	VVTPMAWXBQQILM-VOAKCMCISA-N	-1	0	317.297	1.066	1	0		DDAFRM
[NH3+][C@@]1(C(=O)[O-])[C@H]2C[C@H](C[C@H]2CCc2ccccc2)[C@@H]1C(=O)[O-]	ZINC000064539729	184299226	/nfs/dbraw/zinc/29/92/26/184299226.db2.gz	NXAGPXNHRZPSRN-KAHPBISDSA-N	-1	0	303.358	1.758	1	0		DDAFRM
Cc1cccc(NC(=O)CSC(=S)[N-][C@H]2CCOC2=O)c1	ZINC000096929088	185392282	/nfs/dbraw/zinc/39/22/82/185392282.db2.gz	ZLCLGDRKRFUJFS-NSHDSACASA-N	-1	0	324.427	1.857	1	0		DDAFRM
Nc1nc(-c2ccoc2)c(I)c(=O)[n-]1	ZINC000003653742	181044309	/nfs/dbraw/zinc/04/43/09/181044309.db2.gz	BUKSXHWXQIEQMQ-UHFFFAOYSA-N	-1	0	303.059	1.217	1	0		DDAFRM
COc1ccc(-n2c(=S)[n-]nc2C2=NNC(=O)CC2)cc1	ZINC000040587682	183106125	/nfs/dbraw/zinc/10/61/25/183106125.db2.gz	WWAHXPRCKSTWNP-UHFFFAOYSA-N	-1	0	303.347	1.553	1	0		DDAFRM
O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSCC4)C(=O)N12	ZINC000058574787	184123019	/nfs/dbraw/zinc/12/30/19/184123019.db2.gz	IKNPDLCLBOGEQM-TWLAMCEISA-N	-1	0	321.383	1.354	1	0		DDAFRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCOCc1ccccc1	ZINC000004197319	181084819	/nfs/dbraw/zinc/08/48/19/181084819.db2.gz	MAWDMRLVNVNITK-UGUYLWEFSA-N	-1	0	315.369	1.842	1	0		DDAFRM
[NH3+][C@H](C(=O)[O-])[C@@H](Cc1cccc(Br)c1)C(=O)[O-]	ZINC000040833637	183140116	/nfs/dbraw/zinc/14/01/16/183140116.db2.gz	LJINNJANIFOCAG-BDAKNGLRSA-N	-1	0	302.124	1.104	1	0		DDAFRM
C[C@]1(O)CC(=O)c2c(Cc3cc([O-])cc(=O)o3)cc(O)cc2O1	ZINC000013369212	560215103	/nfs/dbraw/zinc/21/51/03/560215103.db2.gz	WFNZGUNBSCUXFX-MRXNPFEDSA-N	-1	0	318.281	1.316	1	0	in-vitro	DDAFRM
O=C1c2ccccc2[N-]S(=O)(=O)N1COCc1ccccc1	ZINC000032067146	182632625	/nfs/dbraw/zinc/63/26/25/182632625.db2.gz	SDBGGJWNKKRIHX-UHFFFAOYSA-N	-1	0	318.354	1.973	1	0		DDAFRM
O=S(=O)(Cc1n[n-]c(=S)o1)C1=NNC[C@@H]1c1ccccc1	ZINC000040979691	183154598	/nfs/dbraw/zinc/15/45/98/183154598.db2.gz	RFHNORPWYKKBQU-SECBINFHSA-N	-1	0	324.387	1.347	1	0		DDAFRM
CCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1CC([O-])=CC(=O)O1	ZINC000100406274	290894761	/nfs/dbraw/zinc/89/47/61/290894761.db2.gz	XOTCWFFUEOGCNT-RMRHIDDWSA-N	-1	0	316.394	1.577	1	0	biogenic,in-vitro	DDAFRM
COc1ccccc1N(CN1C(=O)CC[C@@H]1C(=O)[O-])C(C)=O	ZINC000001650033	180884033	/nfs/dbraw/zinc/88/40/33/180884033.db2.gz	JLYRNWXXTGYBJT-GFCCVEGCSA-N	-1	0	306.318	1.081	1	0		DDAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000013153638	181834953	/nfs/dbraw/zinc/83/49/53/181834953.db2.gz	QSQNZABPAGTEFF-KTJYFRGRSA-N	-1	0	315.325	1.919	1	0		DDAFRM
C[C@H](Sc1nc2c3ccccc3[nH]c2c(=O)n1N)C(=O)[O-]	ZINC000040861921	183144112	/nfs/dbraw/zinc/14/41/12/183144112.db2.gz	ISWRHSISWGSEJW-LURJTMIESA-N	-1	0	304.331	1.157	1	0		DDAFRM
O=C([O-])C[C@@H]1CC=C[C@H]2c3cc4c(cc3C(=O)N[C@H]12)OCO4	ZINC000006499900	181346765	/nfs/dbraw/zinc/34/67/65/181346765.db2.gz	VVVYVEBZOTYCIR-KOSWAMCASA-N	-1	0	301.298	1.662	1	0		DDAFRM
CC(C)(CS(=O)(=O)[O-])C(=O)OCC(C)(C)N(Cl)Cl	ZINC000040877385	183145661	/nfs/dbraw/zinc/14/56/61/183145661.db2.gz	NOJOBTMRUMRXRQ-UHFFFAOYSA-N	-1	0	322.210	1.832	1	0		DDAFRM
Cc1ccc(NC(=O)[N-]S(=O)(=O)[C@@H]2CCCCC2=O)cc1	ZINC000103215808	185438594	/nfs/dbraw/zinc/43/85/94/185438594.db2.gz	MFNRUJJPLCEGAA-CYBMUJFWSA-N	-1	0	310.375	1.958	1	0		DDAFRM
CCc1nc2ccc(Br)cc2c(=O)n1CC(=O)[O-]	ZINC000013649914	181873841	/nfs/dbraw/zinc/87/38/41/181873841.db2.gz	NPAPIWRMAVPTSJ-UHFFFAOYSA-N	-1	0	311.135	1.806	1	0		DDAFRM
Cn1c(=O)[nH]c2cc3cc(OCCCC(=O)[O-])ccc3nc21	ZINC000013725589	181884514	/nfs/dbraw/zinc/88/45/14/181884514.db2.gz	TYIYGOSMJKKDIW-UHFFFAOYSA-N	-1	0	301.302	1.658	1	0		DDAFRM
COc1cc2c(cc1Cl)N=C(NC(C)C)[N-]S2(=O)=O	ZINC000013648680	190638251	/nfs/dbraw/zinc/63/82/51/190638251.db2.gz	WZNRNCKCVQCMQD-UHFFFAOYSA-N	-1	0	303.771	1.817	1	0		DDAFRM
O=C([O-])C[C@H]1CC=C[C@H]2c3cc4c(cc3C(=O)N[C@@H]12)OCO4	ZINC000005846598	181289287	/nfs/dbraw/zinc/28/92/87/181289287.db2.gz	VVVYVEBZOTYCIR-OLBFVZFUSA-N	-1	0	301.298	1.662	1	0		DDAFRM
Nc1nc2c(ncn2[C@@H]2C[C@H]3C[C@@H](C(=O)[O-])O[C@H]3C2)c(Cl)n1	ZINC000013826874	181903717	/nfs/dbraw/zinc/90/37/17/181903717.db2.gz	RMHPYMWSFCOSCZ-YWIQKCBGSA-N	-1	0	323.740	1.255	1	0		DDAFRM
C[C@@]1([C@@H]2CC[C@](C)(O)[C@H](O)C2)Cc2c(c(C(=O)[O-])ccc2O)O1	ZINC000040567614	183103465	/nfs/dbraw/zinc/10/34/65/183103465.db2.gz	WNANUBLUDZXOIO-WKELDVRXSA-N	-1	0	322.357	1.696	1	0		DDAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)NCCCc2ccccc2)[C@H]2CC[C@@H]1O2	ZINC000064512867	184298867	/nfs/dbraw/zinc/29/88/67/184298867.db2.gz	MOFXBJCYHSUVQU-QPSCCSFWSA-N	-1	0	303.358	1.614	1	0		DDAFRM
O=c1c2c(O)cc([O-])cc2oc2c1-c1ccc(O)cc1O[C@@H]2O	ZINC000096917849	185391383	/nfs/dbraw/zinc/39/13/83/185391383.db2.gz	GEMHDCJCWRUUDD-INIZCTEOSA-N	-1	0	314.249	1.960	1	0		DDAFRM
Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[n-]c3=O)cc2)cc1	ZINC000025963981	182426239	/nfs/dbraw/zinc/42/62/39/182426239.db2.gz	PSOPUAQFGCRDIP-UHFFFAOYSA-N	-1	0	307.309	1.460	1	0		DDAFRM
O=C([O-])c1ccc(SC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	ZINC000042922569	183318400	/nfs/dbraw/zinc/31/84/00/183318400.db2.gz	RUBRTDOLPIMMLJ-MRVPVSSYSA-N	-1	0	318.263	1.262	1	0		DDAFRM
O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O	ZINC000015685958	182012423	/nfs/dbraw/zinc/01/24/23/182012423.db2.gz	SBWQMIAVJWVRKE-SEBNEYGDSA-N	-1	0	311.337	1.489	1	0		DDAFRM
O=C([O-])c1cn(OCC2CC2)c2cc3c(cc2c1=O)OCO3	ZINC000169323406	197741853	/nfs/dbraw/zinc/74/18/53/197741853.db2.gz	CLLTVXOEHAXGFM-UHFFFAOYSA-N	-1	0	303.270	1.267	1	0		DDAFRM
O=C([O-])Cc1cs/c(=N/C(=O)CCc2ccccc2)n1O	ZINC000040935794	183149358	/nfs/dbraw/zinc/14/93/58/183149358.db2.gz	XJRQAFGUSSLTJF-CCEZHUSRSA-N	-1	0	306.343	1.474	1	0		DDAFRM
O=C([O-])CCCC(=O)N1CCc2cccc3c2[C@@H]1CNC3=O	ZINC000045351140	183500106	/nfs/dbraw/zinc/50/01/06/183500106.db2.gz	CFOCNCPFSCAEMG-LBPRGKRZSA-N	-1	0	302.330	1.111	1	0		DDAFRM
O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCSC4)C(=O)N12	ZINC000003819346	181047156	/nfs/dbraw/zinc/04/71/56/181047156.db2.gz	YRWWCWBDXGMNHI-TWLAMCEISA-N	-1	0	321.383	1.354	1	0		DDAFRM
CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CS(=O)(=O)[O-])CC1	ZINC000026831824	182455179	/nfs/dbraw/zinc/45/51/79/182455179.db2.gz	ATJUNJLOOOPBEA-XGUBFFRZSA-N	-1	0	318.435	1.759	1	0		DDAFRM
[NH3+][C@]1(C(=O)[O-])[C@H]2C[C@H](C[C@H]2CCc2ccccc2)[C@@H]1C(=O)[O-]	ZINC000064549487	184299516	/nfs/dbraw/zinc/29/95/16/184299516.db2.gz	NXAGPXNHRZPSRN-XBRDJLCQSA-N	-1	0	303.358	1.758	1	0		DDAFRM
COc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1	ZINC000004992100	181186553	/nfs/dbraw/zinc/18/65/53/181186553.db2.gz	DGWNIRKQZHUQNB-ZJOBFFGXSA-N	-1	0	315.325	1.062	1	0		DDAFRM
Cc1cc(S(=O)(=O)NC2=NCCCN2)c([S-])cc1Cl	ZINC000006484377	181344252	/nfs/dbraw/zinc/34/42/52/181344252.db2.gz	GRGAGWYKXFSYLN-UHFFFAOYSA-N	-1	0	319.839	1.565	1	0		DDAFRM
COC1C=CC2=N[C@@H](n3cc(C)c(=O)c(C)c3C(=O)[O-])N=C2C1	ZINC000205481626	484134339	/nfs/dbraw/zinc/13/43/39/484134339.db2.gz	DDZNFULACDCQIY-MRXNPFEDSA-N	-1	0	315.329	1.482	2	0		DDAFRM
CCc1cc(=O)oc2nc(OCc3cc(C)on3)[n-]c(=O)c12	ZINC000073224800	191296280	/nfs/dbraw/zinc/29/62/80/191296280.db2.gz	BXKKIWRXNSTNTE-UHFFFAOYSA-N	-1	0	303.274	1.314	1	0		DDAFRM
COc1ccc(OC)c(CC[C@]([NH3+])(C(=O)[O-])[C@@H]2C[C@@H]2C(=O)[O-])c1	ZINC000027212049	182465246	/nfs/dbraw/zinc/46/52/46/182465246.db2.gz	UEVHERTWCKYWIT-HWWQOWPSSA-N	-1	0	323.345	1.139	1	0		DDAFRM
CCOP(=O)(OCC)c1cccc(N[C@H](CO)C(=O)[O-])c1	ZINC000040847959	183140596	/nfs/dbraw/zinc/14/05/96/183140596.db2.gz	RDSQWRVEQPSLOY-GFCCVEGCSA-N	-1	0	317.278	1.435	1	0		DDAFRM
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@H](C(C)C)[C@@H]2C1	ZINC000013368958	560215045	/nfs/dbraw/zinc/21/50/45/560215045.db2.gz	SUMQHCXEWHRKGG-GXSJLCMTSA-N	-1	0	312.391	1.039	1	0	in-vitro	DDAFRM
COC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)[O-])cc21	ZINC000072105350	191036852	/nfs/dbraw/zinc/03/68/52/191036852.db2.gz	IPCARWQSDHOAOV-UHFFFAOYSA-N	-1	0	316.287	1.718	1	0		DDAFRM
Cc1csc2nc(CNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cn12	ZINC000004033760	181065102	/nfs/dbraw/zinc/06/51/02/181065102.db2.gz	JNWQGDIZBYYIHC-NEPJUHHUSA-N	-1	0	319.386	1.987	3	0		DDAFRM
O=C([O-])C1CCN(S(=O)(=O)c2ccc3[nH]ccc3c2)CC1	ZINC000008912291	181590586	/nfs/dbraw/zinc/59/05/86/181590586.db2.gz	RTFGDSVLHUROLH-UHFFFAOYSA-N	-1	0	308.359	1.653	3	0		DDAFRM
CCC1S[C@@](N)(C(=O)[O-])C(C(=O)n2nc(C)cc2C)=C1C	ZINC000040405461	183062301	/nfs/dbraw/zinc/06/23/01/183062301.db2.gz	RSGJICOLPNNPGD-BXUZGUMPSA-N	-1	0	309.391	1.927	1	0		DDAFRM
C[S@@](=O)c1ccc2nc3sc(C(=O)[O-])cn3c(=O)c2c1	ZINC000039333557	183017052	/nfs/dbraw/zinc/01/70/52/183017052.db2.gz	NNIVBAXVDGVTLV-FQEVSTJZSA-N	-1	0	308.340	1.345	1	0		DDAFRM
O=C([O-])CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1	ZINC000040940454	183150099	/nfs/dbraw/zinc/15/00/99/183150099.db2.gz	GUIUESFNWCGBNO-UHFFFAOYSA-N	-1	0	322.748	1.646	1	0		DDAFRM
O=C1C[C@@H]2Oc3c(c(=O)oc4cc(O)cc([O-])c34)[C@@H]2CC1=O	ZINC000103579611	560051783	/nfs/dbraw/zinc/05/17/83/560051783.db2.gz	SPVMZHGXYDLRMF-LDWIPMOCSA-N	-1	0	302.238	1.946	1	0	biogenic,in-vitro	DDAFRM
CCOC(=O)c1c[n-]c2cc3c(cc2c1=O)CCS3(=O)=O	ZINC000005502151	181250612	/nfs/dbraw/zinc/25/06/12/181250612.db2.gz	LRJOZOYHEDSDPU-UHFFFAOYSA-N	-1	0	307.327	1.035	1	0		DDAFRM
COc1ccc(-c2csc(NC(=O)C(=O)[O-])n2)c(OC)c1	ZINC000039415209	183018121	/nfs/dbraw/zinc/01/81/21/183018121.db2.gz	CHYRFUXYNFKSLI-UHFFFAOYSA-N	-1	0	308.315	1.850	1	0		DDAFRM
Cc1cc(O)cc2c1C(=O)C[C@](O)(Cc1cc([O-])cc(=O)o1)O2	ZINC000013369216	560215059	/nfs/dbraw/zinc/21/50/59/560215059.db2.gz	PCNFFWATXFRKOF-INIZCTEOSA-N	-1	0	318.281	1.256	1	0	in-vitro	DDAFRM
CC(C)NC1=NS(=O)(=O)c2cc(C(=O)[O-])ccc2S1	ZINC000095584423	185381500	/nfs/dbraw/zinc/38/15/00/185381500.db2.gz	VJSIMNMRFIUIEH-UHFFFAOYSA-N	-1	0	300.361	1.533	1	0		DDAFRM
O=C([O-])[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000222334032	304171484	/nfs/dbraw/zinc/17/14/84/304171484.db2.gz	SBWQMIAVJWVRKE-AIEDFZFUSA-N	-1	0	311.337	1.489	1	0		DDAFRM
CC(C)C1=C[C@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CS(=O)(=O)[O-])CC1	ZINC000026831828	182455225	/nfs/dbraw/zinc/45/52/25/182455225.db2.gz	ATJUNJLOOOPBEA-AJNGGQMLSA-N	-1	0	318.435	1.759	1	0		DDAFRM
O=c1[nH]c2c(S(=O)(=O)c3ccccc3)csc2c(=O)n1[O-]	ZINC000028359429	182521624	/nfs/dbraw/zinc/52/16/24/182521624.db2.gz	JBDRLOXEKRVFOS-UHFFFAOYSA-N	-1	0	324.339	1.234	1	0		DDAFRM
Cc1nc2c(ccnc2C(=O)NCC(=O)[O-])n1-c1ccccc1	ZINC000040949363	183150632	/nfs/dbraw/zinc/15/06/32/183150632.db2.gz	KKQBOTWYAPMCCL-UHFFFAOYSA-N	-1	0	310.313	1.543	1	0		DDAFRM
Cc1cc2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2o1	ZINC000064539898	184299081	/nfs/dbraw/zinc/29/90/81/184299081.db2.gz	PIAJPLKAHXGEHL-UHFFFAOYSA-N	-1	0	317.276	1.371	1	0		DDAFRM
Cn1nnc2c1ccc1c(=O)c(C(=O)[O-])cn(CC3CCC3)c21	ZINC000066157220	184393756	/nfs/dbraw/zinc/39/37/56/184393756.db2.gz	PFFSPKRDCXDZJF-UHFFFAOYSA-N	-1	0	312.329	1.782	1	0		DDAFRM
[NH3+][C@@H](Cc1cc(Cl)c(Cl)cc1CCC(=O)[O-])C(=O)[O-]	ZINC000072123506	191042048	/nfs/dbraw/zinc/04/20/48/191042048.db2.gz	HRNMOWKFJHVJFE-JTQLQIEISA-N	-1	0	306.145	1.965	1	0		DDAFRM
Nc1ccn(CCC[C@H](c2ccccc2)[P@@](=O)([O-])O)c(=O)n1	ZINC000017219195	182080275	/nfs/dbraw/zinc/08/02/75/182080275.db2.gz	CNEPZYDAYHEFJQ-GFCCVEGCSA-N	-1	0	323.289	1.525	1	0		DDAFRM
C[C@H]1Cc2cc(Cl)cc3[nH]c(=O)c(=O)n(c23)[C@H]1CC(=O)[O-]	ZINC000029325705	182560894	/nfs/dbraw/zinc/56/08/94/182560894.db2.gz	OQRLRDJMCPBHGC-WKEGUHRASA-N	-1	0	308.721	1.551	1	0		DDAFRM
COc1ccc(CNC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)[O-])cc1	ZINC000064512457	184298783	/nfs/dbraw/zinc/29/87/83/184298783.db2.gz	DFIXDJRGFPYTRF-ZOBORPQBSA-N	-1	0	305.330	1.190	1	0		DDAFRM
O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1nc2ccccc2s1	ZINC000096916378	185391415	/nfs/dbraw/zinc/39/14/15/185391415.db2.gz	FCQHPSNMASGXIK-QMMMGPOBSA-N	-1	0	307.356	1.977	1	0		DDAFRM
O=C([O-])[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O	ZINC000015685961	304171562	/nfs/dbraw/zinc/17/15/62/304171562.db2.gz	SBWQMIAVJWVRKE-AICCOOGYSA-N	-1	0	311.337	1.489	1	0		DDAFRM
O=C([O-])[C@@H]1[C@@H](C(=O)NCc2ccc(F)c(F)c2)[C@H]2CC[C@@H]1O2	ZINC000064512917	184298642	/nfs/dbraw/zinc/29/86/42/184298642.db2.gz	UXOFENJWBWZMKU-VOAKCMCISA-N	-1	0	311.284	1.459	1	0		DDAFRM
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)[N-]C(=O)C2=O	ZINC000013683178	181879208	/nfs/dbraw/zinc/87/92/08/181879208.db2.gz	VXBMCARIOUOJCM-UHFFFAOYSA-N	-1	0	324.292	1.400	1	0		DDAFRM
O=c1cc([O-])c2ccc3c(c2o1)[C@@H](O)[C@@H](O)C1(CCCC1)O3	ZINC000040975214	183153529	/nfs/dbraw/zinc/15/35/29/183153529.db2.gz	PRCULPMFYGNUOE-UKRRQHHQSA-N	-1	0	304.298	1.598	1	0		DDAFRM
COC(=O)Nc1cc(C(=O)Nc2cc(C(=O)[O-])n(C)c2)n(C)c1	ZINC000043077859	183334640	/nfs/dbraw/zinc/33/46/40/183334640.db2.gz	INEMPZFWBWKSOQ-UHFFFAOYSA-N	-1	0	320.305	1.492	1	0		DDAFRM
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCc1ccc(F)c(F)c1	ZINC000064512919	184298561	/nfs/dbraw/zinc/29/85/61/184298561.db2.gz	UXOFENJWBWZMKU-YVECIDJPSA-N	-1	0	311.284	1.459	1	0		DDAFRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCc1cccc(Cl)c1	ZINC000003890437	181052877	/nfs/dbraw/zinc/05/28/77/181052877.db2.gz	FMBYMQRKBYIBDA-CRWXNKLISA-N	-1	0	321.760	1.653	1	0		DDAFRM
Cn1nnc2c1ccc1c(=O)c(C(=O)[O-])cn(C(C)(C)C)c21	ZINC000066102427	184389608	/nfs/dbraw/zinc/38/96/08/184389608.db2.gz	JVQLQNGNMXNYCB-UHFFFAOYSA-N	-1	0	300.318	1.736	1	0		DDAFRM
COc1c2c(cc3oc(C(=O)[O-])cc(=O)c31)O[C@H](C(C)(C)O)C2	ZINC000059586397	560082955	/nfs/dbraw/zinc/08/29/55/560082955.db2.gz	YJHFCJWBLAJYRN-LBPRGKRZSA-N	-1	0	320.297	1.574	1	0	biogenic,in-vitro	DDAFRM
COc1cc(O)cc(C(=O)c2ccccc2)c1S(=O)(=O)[O-]	ZINC000039741168	183021860	/nfs/dbraw/zinc/02/18/60/183021860.db2.gz	PRIXMFZPTINUJK-UHFFFAOYSA-N	-1	0	308.311	1.879	3	0	in-man	DDAFRM
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCc1ccc(F)c(F)c1	ZINC000064512915	184298792	/nfs/dbraw/zinc/29/87/92/184298792.db2.gz	UXOFENJWBWZMKU-XQHKEYJVSA-N	-1	0	311.284	1.459	1	0		DDAFRM
O=C([O-])CNC(=O)c1nccc2c1ncn2Cc1ccccc1	ZINC000040424120	183065419	/nfs/dbraw/zinc/06/54/19/183065419.db2.gz	HELPXFNVKCWGHN-UHFFFAOYSA-N	-1	0	310.313	1.294	1	0		DDAFRM
O=C([O-])c1ccc2c(c1C(=O)N1CCOCC1)C(=O)CCC2	ZINC000040937667	183148660	/nfs/dbraw/zinc/14/86/60/183148660.db2.gz	ITXSQRPICABBMW-UHFFFAOYSA-N	-1	0	303.314	1.376	1	0		DDAFRM
[NH3+][C@@H](CCOCC[P@@](=O)([O-])CC[C@H]1C=CC=CC1)C(=O)[O-]	ZINC000005566595	181258116	/nfs/dbraw/zinc/25/81/16/181258116.db2.gz	XLTOGZRGMIGCDJ-STQMWFEESA-N	-1	0	317.322	1.598	1	0		DDAFRM
O=C([O-])c1ccc(SC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	ZINC000042922571	183318154	/nfs/dbraw/zinc/31/81/54/183318154.db2.gz	RUBRTDOLPIMMLJ-QMMMGPOBSA-N	-1	0	318.263	1.262	1	0		DDAFRM
O=C([O-])c1cn2c3c(cc(F)c(Cl)c3[S@@](=O)CC2)c1=O	ZINC000027524358	182474848	/nfs/dbraw/zinc/47/48/48/182474848.db2.gz	QXQDUQBYRNYAQG-HXUWFJFHSA-N	-1	0	315.709	1.613	1	0		DDAFRM
O=c1c2c(cc(=O)n3c2COCC3)[n-]n1-c1ccccc1Cl	ZINC000073197945	191291886	/nfs/dbraw/zinc/29/18/86/191291886.db2.gz	FQIOOGDMVOLMFS-UHFFFAOYSA-N	-1	0	317.732	1.664	1	0		DDAFRM
CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[n-]1	ZINC000004310226	181095999	/nfs/dbraw/zinc/09/59/99/181095999.db2.gz	IUZPZQBUWCLOSF-UHFFFAOYSA-N	-1	0	303.343	1.881	3	0	aggregator	DDAFRM
CCN(CC)C(=S)Nc1sc(C(N)=O)c(C)c1C(=O)[O-]	ZINC000039047768	183014127	/nfs/dbraw/zinc/01/41/27/183014127.db2.gz	QYIUHKAMWFMPDV-UHFFFAOYSA-N	-1	0	315.420	1.892	1	0		DDAFRM
COc1ccc(-c2csc(NC(=O)C(=O)[O-])n2)cc1OC	ZINC000039415207	183018201	/nfs/dbraw/zinc/01/82/01/183018201.db2.gz	CTISGDWSANJZIG-UHFFFAOYSA-N	-1	0	308.315	1.850	1	0		DDAFRM
O=C([O-])C[C@@H](c1ccco1)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000004126838	181076634	/nfs/dbraw/zinc/07/66/34/181076634.db2.gz	YIBHBFPEZQVAFY-AUWDCVOYSA-N	-1	0	303.314	1.827	2	0		DDAFRM
O=C([O-])C[C@H]1CC=C[C@H]2c3cc4c(cc3C(=O)N[C@H]12)OCO4	ZINC000006499896	181346416	/nfs/dbraw/zinc/34/64/16/181346416.db2.gz	VVVYVEBZOTYCIR-CEFVDNRUSA-N	-1	0	301.298	1.662	1	0		DDAFRM
CN1C(C(=O)Nc2ccon2)=C([O-])c2ccccc2S1(=O)=O	ZINC000040677081	183116737	/nfs/dbraw/zinc/11/67/37/183116737.db2.gz	CADCEJCCXOKFTE-UHFFFAOYSA-N	-1	0	321.314	1.174	1	0		DDAFRM
[NH3+][C@@]1(C(=O)[O-])[C@H]2C[C@H]([C@@H](CCc3ccccc3)C2)[C@@H]1C(=O)[O-]	ZINC000064540041	184299218	/nfs/dbraw/zinc/29/92/18/184299218.db2.gz	UKVYGVWUUXAVTQ-JQIDMEAISA-N	-1	0	303.358	1.758	1	0		DDAFRM
[NH3+][C@@](C[C@H]1CCCc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	ZINC000013777319	181894619	/nfs/dbraw/zinc/89/46/19/181894619.db2.gz	AWZJFTAXFRAGPR-LRCAOYNASA-N	-1	0	303.358	1.999	1	0		DDAFRM
Cn1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[n-]c1=O	ZINC000095581189	185381406	/nfs/dbraw/zinc/38/14/06/185381406.db2.gz	MDSVIOSZTWLQQX-UHFFFAOYSA-N	-1	0	324.319	1.708	1	0		DDAFRM
Cc1[nH][nH]c(=O)c1[C@@H](CC(=O)c1c[nH]c2ccccc12)C(=O)[O-]	ZINC000102951454	185427126	/nfs/dbraw/zinc/42/71/26/185427126.db2.gz	BORNQLUXTUACCC-QMTHXVAHSA-N	-1	0	313.313	1.563	1	0		DDAFRM
COC(=O)C1=C([O-])c2ccc(Cl)cc2S(=O)(=O)N1C	ZINC000006437647	181341320	/nfs/dbraw/zinc/34/13/20/181341320.db2.gz	MPQNKMJYFWTMOR-UHFFFAOYSA-N	-1	0	303.723	1.374	1	0		DDAFRM
O=C(NC1CC1)c1cncc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000021931199	182299015	/nfs/dbraw/zinc/29/90/15/182299015.db2.gz	NYFAXSZMAQNRFG-UHFFFAOYSA-N	-1	0	317.370	1.775	1	0		DDAFRM
O=C([O-])CNC(=O)c1cn2cc(-c3ccc(F)cc3)ccc2n1	ZINC000040576491	183104268	/nfs/dbraw/zinc/10/42/68/183104268.db2.gz	KCCMWTLQRVXJJA-UHFFFAOYSA-N	-1	0	313.288	1.955	1	0		DDAFRM
CC(=O)Nc1cccc(-n2[n-]c3cc(=O)n(C)c(C)c3c2=O)c1	ZINC000064447196	184297111	/nfs/dbraw/zinc/29/71/11/184297111.db2.gz	TXSKSMBUQNZLQR-UHFFFAOYSA-N	-1	0	312.329	1.284	1	0		DDAFRM
O=C([O-])Cc1c(O)cc(O)cc1OC(=O)c1ccc(O)cc1	ZINC000014817732	560226480	/nfs/dbraw/zinc/22/64/80/560226480.db2.gz	FARKQCFHLDLVHE-UHFFFAOYSA-N	-1	0	304.254	1.650	1	0	biogenic,in-vitro	DDAFRM
O=C([O-])[C@@H]1CC[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000029229346	182557307	/nfs/dbraw/zinc/55/73/07/182557307.db2.gz	IPJLQAWKHZJNRM-CRIHCVJZSA-N	-1	0	306.314	1.563	1	0		DDAFRM
Cc1occc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)[O-]	ZINC000045349047	183500244	/nfs/dbraw/zinc/50/02/44/183500244.db2.gz	IBXZTXVMQARJHH-CYBMUJFWSA-N	-1	0	313.313	1.890	1	0	in-vitro	DDAFRM
CCOC(=O)Cc1nn2c([n-]1)nc1sc(C)c(C)c1c2=O	ZINC000103096497	185431985	/nfs/dbraw/zinc/43/19/85/185431985.db2.gz	ZBEFNPQUIOUIJS-UHFFFAOYSA-N	-1	0	306.347	1.355	1	0		DDAFRM
O=C(CSc1[n-]c(=O)nc2nc[nH]c21)Nc1ccccc1	ZINC000018164947	182095720	/nfs/dbraw/zinc/09/57/20/182095720.db2.gz	JMYMHRKIRMZJLE-UHFFFAOYSA-N	-1	0	301.331	1.741	1	0		DDAFRM
CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)n([O-])c1=O	ZINC000066103416	184389812	/nfs/dbraw/zinc/38/98/12/184389812.db2.gz	SJUZNBIKMRHZMQ-UHFFFAOYSA-N	-1	0	318.373	1.956	1	0		DDAFRM
O=C([O-])c1cncc(S(=O)(=O)N2CCc3ccccc3C2)c1	ZINC000095552995	185379555	/nfs/dbraw/zinc/37/95/55/185379555.db2.gz	HSAPYTJKJWNNEI-UHFFFAOYSA-N	-1	0	318.354	1.527	1	0		DDAFRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000003634285	181042846	/nfs/dbraw/zinc/04/28/46/181042846.db2.gz	CECJSNLAQXUWRR-XCCSTKFXSA-N	-1	0	317.297	1.051	1	0		DDAFRM
CC(=O)SC[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-]	ZINC000029568931	182570318	/nfs/dbraw/zinc/57/03/18/182570318.db2.gz	JOXYJWCHVDBFQT-QMTHXVAHSA-N	-1	0	321.398	1.940	1	0		DDAFRM
[NH3+][C@H](C(=O)[O-])[C@H](Cc1cccc(Br)c1)C(=O)[O-]	ZINC000040833635	183139897	/nfs/dbraw/zinc/13/98/97/183139897.db2.gz	LJINNJANIFOCAG-IUCAKERBSA-N	-1	0	302.124	1.104	1	0		DDAFRM
CCOP(=O)(OCC)c1cccc(N[C@@H](CO)C(=O)[O-])c1	ZINC000040953241	183150753	/nfs/dbraw/zinc/15/07/53/183150753.db2.gz	RDSQWRVEQPSLOY-LBPRGKRZSA-N	-1	0	317.278	1.435	1	0		DDAFRM
CCC(CC)O[C@@H]1OC(C(=O)[O-])=C[C@H](OC)[C@H]1NC(C)=O	ZINC000095556202	185379757	/nfs/dbraw/zinc/37/97/57/185379757.db2.gz	ONMSQMGVPTYZPO-ZKYQVNSYSA-N	-1	0	301.339	1.036	1	0		DDAFRM
CC(C)[S@](=O)C1=Nc2ccc(Cl)cc2S(=O)(=O)[N-]1	ZINC000071296679	190954495	/nfs/dbraw/zinc/95/44/95/190954495.db2.gz	FGNLUTRFWNJVDP-QGZVFWFLSA-N	-1	0	306.796	1.967	1	0		DDAFRM
COc1ccccc1C(=O)Nc1cccc2c1C(=O)C(=O)[N-]C2=O	ZINC000013683147	181879182	/nfs/dbraw/zinc/87/91/82/181879182.db2.gz	HGOIASUTUJYIAQ-UHFFFAOYSA-N	-1	0	324.292	1.400	1	0		DDAFRM
Cc1cn(Cc2ccc(/C=C/CC(=O)[O-])cc2)c(=O)[nH]c1=O	ZINC000040943395	183149976	/nfs/dbraw/zinc/14/99/76/183149976.db2.gz	YAHKPKGASAMYRC-NSCUHMNNSA-N	-1	0	300.314	1.381	1	0		DDAFRM
O=c1c2c(O)cc([O-])cc2oc2c1-c1ccc(O)cc1O[C@H]2O	ZINC000096917851	185391396	/nfs/dbraw/zinc/39/13/96/185391396.db2.gz	GEMHDCJCWRUUDD-MRXNPFEDSA-N	-1	0	314.249	1.960	1	0		DDAFRM
CN(CCS(=O)(=O)[O-])C(=O)CC(C)(C)N(Cl)Cl	ZINC000042964522	183324478	/nfs/dbraw/zinc/32/44/78/183324478.db2.gz	BSNXHOQCSCAXGD-UHFFFAOYSA-N	-1	0	307.199	1.111	1	0		DDAFRM
CC(=O)O[C@H](C)c1ccc2occ(-c3nnn[n-]3)c(=O)c2c1	ZINC000060132256	184144339	/nfs/dbraw/zinc/14/43/39/184144339.db2.gz	GYMGASUTLGPZRZ-SSDOTTSWSA-N	-1	0	300.274	1.597	1	0		DDAFRM
O=C([O-])c1ccc(COC(=O)C2=CS[C@@H]3CC(=O)N23)cc1	ZINC000027519151	190654879	/nfs/dbraw/zinc/65/48/79/190654879.db2.gz	VLDRPKFQMSBQFA-GFCCVEGCSA-N	-1	0	305.311	1.575	1	0		DDAFRM
COc1ccccc1N(CN1C(=O)CC[C@H]1C(=O)[O-])C(C)=O	ZINC000005602033	181262390	/nfs/dbraw/zinc/26/23/90/181262390.db2.gz	JLYRNWXXTGYBJT-LBPRGKRZSA-N	-1	0	306.318	1.081	1	0		DDAFRM
[NH3+][C@H](Cc1cc(Cl)c(Cl)cc1CCC(=O)[O-])C(=O)[O-]	ZINC000072123507	191042203	/nfs/dbraw/zinc/04/22/03/191042203.db2.gz	HRNMOWKFJHVJFE-SNVBAGLBSA-N	-1	0	306.145	1.965	1	0		DDAFRM
CSc1c(Cl)cc(-n2ncc(=O)[n-]c2=O)cc1Cl	ZINC000028763213	182537998	/nfs/dbraw/zinc/53/79/98/182537998.db2.gz	OIDOFBAMYKXFJL-UHFFFAOYSA-N	-1	0	304.158	1.950	1	0		DDAFRM
CCC1S[C@](N)(C(=O)[O-])C(C(=O)n2nc(C)cc2C)=C1C	ZINC000040405470	183062031	/nfs/dbraw/zinc/06/20/31/183062031.db2.gz	RSGJICOLPNNPGD-FZMZJTMJSA-N	-1	0	309.391	1.927	1	0		DDAFRM
CCNC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C)cc2C)cc1	ZINC000169336381	197743583	/nfs/dbraw/zinc/74/35/83/197743583.db2.gz	QLUCARNVAGKKKJ-UHFFFAOYSA-N	-1	0	322.390	1.497	1	0		DDAFRM
O=C([O-])Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3	ZINC000084619150	192447233	/nfs/dbraw/zinc/44/72/33/192447233.db2.gz	HQMJSFZZFYITQG-UHFFFAOYSA-N	-1	0	319.317	1.681	1	0		DDAFRM
O=C(Nc1nc(=O)nc2nc(-c3ccco3)[n-]n21)c1ccccc1	ZINC000073298693	191302409	/nfs/dbraw/zinc/30/24/09/191302409.db2.gz	HZRPPZVAFJLQIQ-UHFFFAOYSA-N	-1	0	322.284	1.159	1	0		DDAFRM
O=C([O-])[C@H]1[C@@H](C(=O)NCCCc2ccccc2)[C@H]2CC[C@@H]1O2	ZINC000064512872	184298539	/nfs/dbraw/zinc/29/85/39/184298539.db2.gz	MOFXBJCYHSUVQU-CBBWQLFWSA-N	-1	0	303.358	1.614	1	0		DDAFRM
C[C@@]1(O)CC(=O)c2c(Cc3cc([O-])cc(=O)o3)cc(O)cc2O1	ZINC000013369214	560215031	/nfs/dbraw/zinc/21/50/31/560215031.db2.gz	WFNZGUNBSCUXFX-INIZCTEOSA-N	-1	0	318.281	1.316	1	0	in-vitro	DDAFRM
NC(=O)c1c([O-])c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O	ZINC000040421130	183064433	/nfs/dbraw/zinc/06/44/33/183064433.db2.gz	VFRFSNWOJFIQFA-UHFFFAOYSA-N	-1	0	313.288	1.458	1	0		DDAFRM
CC(=O)SCCC(=O)N1C(=O)[C@@H]2CCCC[C@H]2[C@@H]1C(=O)[O-]	ZINC000058538012	184122184	/nfs/dbraw/zinc/12/21/84/184122184.db2.gz	XUUYKNAQJDUCSK-CKYFFXLPSA-N	-1	0	313.375	1.285	1	0		DDAFRM
COc1ccc(-c2cc(C)c(=N)n(CCCC(=O)[O-])n2)cc1	ZINC000026501329	182443526	/nfs/dbraw/zinc/44/35/26/182443526.db2.gz	DTJZOCXCDOLEPH-UHFFFAOYSA-O	-1	0	302.354	1.800	1	0		DDAFRM
[NH3+][C@H](Cc1c(Cl)c(Cl)ccc1CCC(=O)[O-])C(=O)[O-]	ZINC000072122749	191040617	/nfs/dbraw/zinc/04/06/17/191040617.db2.gz	KGGHYBSRORSCJB-SECBINFHSA-N	-1	0	306.145	1.965	1	0		DDAFRM
O=C([O-])Cc1nn(CC(=O)c2ccccc2)c(=O)c2ccccc12	ZINC000096930072	185392172	/nfs/dbraw/zinc/39/21/72/185392172.db2.gz	IKGSSDJOTDGPPV-UHFFFAOYSA-N	-1	0	322.320	1.907	1	0		DDAFRM
CC(C)C1=C[C@H]2[C@@H](CC[C@@]2(C)O)[C@](O)(CS(=O)(=O)[O-])CC1	ZINC000033833856	560088007	/nfs/dbraw/zinc/08/80/07/560088007.db2.gz	ATJUNJLOOOPBEA-LXTVHRRPSA-N	-1	0	318.435	1.759	1	0	biogenic,in-vitro	DDAFRM
CC(C)Cn1c2nnc(CCC(=O)[O-])n2c2ccccc2c1=O	ZINC000004193363	181083761	/nfs/dbraw/zinc/08/37/61/181083761.db2.gz	OZVCVJPWTFUNTA-UHFFFAOYSA-N	-1	0	314.345	1.717	3	0		DDAFRM
O=C([O-])C[C@@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1	ZINC000039200838	183015057	/nfs/dbraw/zinc/01/50/57/183015057.db2.gz	PDEPTFOGWGJVHL-GXFFZTMASA-N	-1	0	312.778	1.747	1	0		DDAFRM
Cc1ccc(C(=O)[O-])cc1CCn1cnc2c1NC=NC[C@@H]2O	ZINC000013807572	181899410	/nfs/dbraw/zinc/89/94/10/181899410.db2.gz	ZBZNQVAXYSPTJT-ZDUSSCGKSA-N	-1	0	314.345	1.620	1	0		DDAFRM
O=C([O-])CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1	ZINC000020112037	182188138	/nfs/dbraw/zinc/18/81/38/182188138.db2.gz	NMLUZBXINVLMNQ-UHFFFAOYSA-N	-1	0	320.305	1.837	1	0		DDAFRM
C[S@](=O)c1ccc2nc3sc(C(=O)[O-])cn3c(=O)c2c1	ZINC000039333558	183017066	/nfs/dbraw/zinc/01/70/66/183017066.db2.gz	NNIVBAXVDGVTLV-HXUWFJFHSA-N	-1	0	308.340	1.345	1	0		DDAFRM
[NH3+][C@]1(C(=O)[O-])[C@H](C(=O)[O-])[C@H]2C[C@@H](CCc3ccccc3)[C@@H]1C2	ZINC000064539728	184299293	/nfs/dbraw/zinc/29/92/93/184299293.db2.gz	NXAGPXNHRZPSRN-RVFOSREFSA-N	-1	0	303.358	1.758	1	0		DDAFRM
O=C([O-])C[C@@H](c1ccco1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000004126840	304074684	/nfs/dbraw/zinc/07/46/84/304074684.db2.gz	YIBHBFPEZQVAFY-BTXSVYSASA-N	-1	0	303.314	1.827	2	0		DDAFRM
CSc1ccc(OCc2ncc(S(=O)(=O)[O-])n2C)cc1	ZINC000066077006	184387177	/nfs/dbraw/zinc/38/71/77/184387177.db2.gz	MAQLFEHNJIFODO-UHFFFAOYSA-N	-1	0	314.388	1.968	1	0		DDAFRM
CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(=O)[n-]2)cc1	ZINC000072109194	191037546	/nfs/dbraw/zinc/03/75/46/191037546.db2.gz	IYHJPCSJWTYWLB-UHFFFAOYSA-N	-1	0	301.302	1.298	1	0		DDAFRM
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)C(=O)[N-]C2=O	ZINC000013683163	181879367	/nfs/dbraw/zinc/87/93/67/181879367.db2.gz	CETPVHGKBOTXDY-UHFFFAOYSA-N	-1	0	324.292	1.400	1	0		DDAFRM
O=c1c(-c2nnn[n-]2)cnc2sc3ccc(Cl)cc3n21	ZINC000027985930	182502149	/nfs/dbraw/zinc/50/21/49/182502149.db2.gz	MLCYFRQCVAVBQZ-UHFFFAOYSA-N	-1	0	304.722	1.743	1	0		DDAFRM
CCOC(=O)C[C@H](c1c[nH]c2ccc(OC)cc21)c1nnn[n-]1	ZINC000027849700	182493300	/nfs/dbraw/zinc/49/33/00/182493300.db2.gz	QVZHAQSAXCKLFQ-LLVKDONJSA-N	-1	0	315.333	1.775	1	0		DDAFRM
CC[C@H](C)[C@@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1	ZINC000014414830	571705028	/nfs/dbraw/zinc/70/50/28/571705028.db2.gz	PXZGUAVTZUPRMI-OUQRJTBRSA-N	-1	0	324.373	1.847	1	0	endogenous,in-man	DDAFRM
[NH3+][C@@]1(C(=O)[O-])[C@H]2C[C@@H]([C@H]1C(=O)[O-])[C@@H](CCc1ccccc1)C2	ZINC000064540042	184299362	/nfs/dbraw/zinc/29/93/62/184299362.db2.gz	UKVYGVWUUXAVTQ-SMRWVPHVSA-N	-1	0	303.358	1.758	1	0		DDAFRM
CCCCCNc1nc2c(ncn2CC(=O)[O-])c(N(C)CC)n1	ZINC000066103075	184389733	/nfs/dbraw/zinc/38/97/33/184389733.db2.gz	HCVZDCXXDOXURI-UHFFFAOYSA-N	-1	0	320.397	1.969	1	0		DDAFRM
Cc1cc(C)cc(-n2ccn3c(CCC(=O)[O-])nnc3c2=O)c1	ZINC000006817497	181394524	/nfs/dbraw/zinc/39/45/24/181394524.db2.gz	RDLZKCVEERPDQE-UHFFFAOYSA-N	-1	0	312.329	1.514	1	0		DDAFRM
[NH3+][C@@H](Cc1c(Cl)c(Cl)ccc1CCC(=O)[O-])C(=O)[O-]	ZINC000072122748	191040733	/nfs/dbraw/zinc/04/07/33/191040733.db2.gz	KGGHYBSRORSCJB-VIFPVBQESA-N	-1	0	306.145	1.965	1	0		DDAFRM
Cc1cc(S(=O)(=O)[N-]c2nc(N)n[nH]2)c(Cl)cc1Cl	ZINC000005497400	181249929	/nfs/dbraw/zinc/24/99/29/181249929.db2.gz	WPEWVVWKVFZHEA-UHFFFAOYSA-N	-1	0	322.177	1.803	1	0		DDAFRM
O=C([O-])[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21	ZINC000013147243	181833792	/nfs/dbraw/zinc/83/37/92/181833792.db2.gz	RHWMYSAVEUCXPV-DGADGQDISA-N	-1	0	313.353	1.834	1	0		DDAFRM
Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2)cc1	ZINC000029319627	182559864	/nfs/dbraw/zinc/55/98/64/182559864.db2.gz	LBEKHODQOXWEKA-UHFFFAOYSA-N	-1	0	306.343	1.549	1	0		DDAFRM
O=C([O-])C[C@H](c1ccco1)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000004126837	304082210	/nfs/dbraw/zinc/08/22/10/304082210.db2.gz	YIBHBFPEZQVAFY-MBGSKLRTSA-N	-1	0	303.314	1.827	2	0		DDAFRM
O=C([O-])C[C@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1	ZINC000039200839	183014698	/nfs/dbraw/zinc/01/46/98/183014698.db2.gz	PDEPTFOGWGJVHL-MFKMUULPSA-N	-1	0	312.778	1.747	1	0		DDAFRM
O=C([O-])CNC(=O)c1cn2cc(-c3cccc(F)c3)ccc2n1	ZINC000040584538	183105187	/nfs/dbraw/zinc/10/51/87/183105187.db2.gz	AZCKKHXIWXWZGB-UHFFFAOYSA-N	-1	0	313.288	1.955	1	0		DDAFRM
O=C([O-])c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1	ZINC000169355118	197746411	/nfs/dbraw/zinc/74/64/11/197746411.db2.gz	DIBMCWVULMJJDM-UHFFFAOYSA-N	-1	0	301.298	1.842	1	0	in-vivo	DDAFRM
O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12	ZINC000003819349	181046848	/nfs/dbraw/zinc/04/68/48/181046848.db2.gz	PIQJFYXOGLAPEL-GPWUBDCCSA-N	-1	0	307.356	1.312	1	0		DDAFRM
COc1cc(CC[C@]([NH3+])(C(=O)[O-])[C@H]2C[C@@H]2C(=O)[O-])cc(OC)c1	ZINC000013777497	181894894	/nfs/dbraw/zinc/89/48/94/181894894.db2.gz	CCVGLZJOJGBQTG-HEHGZKQESA-N	-1	0	323.345	1.139	1	0		DDAFRM
O=C([O-])C1=CS[C@H]2/C(=C\c3cc4n(n3)CSCC4)C(=O)N12	ZINC000064348968	184295303	/nfs/dbraw/zinc/29/53/03/184295303.db2.gz	IKNPDLCLBOGEQM-REPPVQDKSA-N	-1	0	321.383	1.354	1	0		DDAFRM
CCC(=O)N1CCC(NC(=O)Nc2ccc(C(=O)[O-])cc2)CC1	ZINC000064540618	184299028	/nfs/dbraw/zinc/29/90/28/184299028.db2.gz	JHLVMELXEIWSHG-UHFFFAOYSA-N	-1	0	319.361	1.907	1	0		DDAFRM
O=C([O-])c1cc(-c2cn[nH]c2)nc2c1cnn2Cc1ccncc1	ZINC000095583808	185381299	/nfs/dbraw/zinc/38/12/99/185381299.db2.gz	NRDWDFZKCJGWEK-UHFFFAOYSA-N	-1	0	320.312	1.963	1	0		DDAFRM
CC(=O)O[C@@H](C)c1ccc2occ(-c3nnn[n-]3)c(=O)c2c1	ZINC000060132254	184144429	/nfs/dbraw/zinc/14/44/29/184144429.db2.gz	GYMGASUTLGPZRZ-ZETCQYMHSA-N	-1	0	300.274	1.597	1	0		DDAFRM