smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)[C@H](CC(=O)[O-])S/C2=C\C(C)=O)cc1	ZINC000003296283	181001578	/nfs/dbraw/zinc/00/15/78/181001578.db2.gz	PDHXMLKBOAKSBV-BPLGCGBFSA-N	-1	0	321.354	2.049	3	30		DEEFRM
Cc1cc[n+]([O-])cc1C#Cc1cc(Cl)ccc1OCC(=O)[O-]	ZINC000073165838	191287638	/nfs/dbraw/zinc/28/76/38/191287638.db2.gz	BFAWAAIREGIELI-UHFFFAOYSA-N	-1	0	317.728	2.145	1	30		DEEFRM
C[C@@H](CS)C(=O)N(CC(=O)[O-])C1C2CC3CC(C2)CC1C3	ZINC000028257959	581094759	/nfs/dbraw/zinc/09/47/59/581094759.db2.gz	YNZIYRZVYYAKSA-HQODWTRASA-N	-1	0	311.447	2.290	1	30		DEEFRM
N#Cc1cccc(N=C2C(=O)c3ccccc3C(=O)C2C(=O)[O-])c1	ZINC000102987577	185428343	/nfs/dbraw/zinc/42/83/43/185428343.db2.gz	LDHOTXCETYTSEN-UHFFFAOYSA-N	-1	0	318.288	2.388	1	30		DEEFRM
O=C([O-])[C@@H]1CSCCCCCCC[C@@H](CS)C(=O)N1	ZINC000003791874	181046355	/nfs/dbraw/zinc/04/63/55/181046355.db2.gz	IEXLNMCXTFFDIL-QWRGUYRKSA-N	-1	0	305.465	2.189	1	30		DEEFRM
C[C@H](CS)C(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)[O-]	ZINC000027559422	182477581	/nfs/dbraw/zinc/47/75/81/182477581.db2.gz	POSPGLXCXWRLJG-YMTOWFKASA-N	-1	0	318.398	2.072	1	30		DEEFRM
C[C@H](CS)C(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccccc1	ZINC000040976831	183153827	/nfs/dbraw/zinc/15/38/27/183153827.db2.gz	BYHQPGLVHQUGQT-CDMKHQONSA-N	-1	0	311.428	2.280	1	30		DEEFRM
C[C@H]1CCC(=NNc2ccccc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000028253293	182517326	/nfs/dbraw/zinc/51/73/26/182517326.db2.gz	ZEKGTEVPPLLXID-XEVDPLJKSA-N	-1	0	312.329	2.113	1	30		DEEFRM
C[C@H]1CCC(=NNc2cccc(C(=O)[O-])c2)c2nccc(=O)n21	ZINC000040466179	183072470	/nfs/dbraw/zinc/07/24/70/183072470.db2.gz	JBHXFKLGYZERBR-AUXBAGKGSA-N	-1	0	312.329	2.113	1	30		DEEFRM
CC(C)C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)[O-]	ZINC000005138297	181208533	/nfs/dbraw/zinc/20/85/33/181208533.db2.gz	PISCFNDSARITBO-KGLIPLIRSA-N	-1	0	309.431	2.391	1	30		DEEFRM
CCOC(=O)C1=NN(c2ccc(Cl)cc2)C([O-])=C(C#N)[C@@H]1C	ZINC000084671620	192453805	/nfs/dbraw/zinc/45/38/05/192453805.db2.gz	XIYKHEOXEOXCOL-JOYOIKCWSA-N	-1	0	319.748	2.382	1	30		DEEFRM
CCC(=O)Oc1ccc(C/C(=N\[O-])c2ccc(O)cc2O)o1	ZINC000017722578	182085232	/nfs/dbraw/zinc/08/52/32/182085232.db2.gz	WUOVOMDOKHRJIO-FOWTUZBSSA-N	-1	0	305.286	2.427	1	30		DEEFRM
O=C(c1ccc(O)cc1[O-])C1=Cc2cc(O)c(O)cc2CO1	ZINC000014638395	560223509	/nfs/dbraw/zinc/22/35/09/560223509.db2.gz	JVHQCSIULHYFLP-UHFFFAOYSA-N	-1	0	300.266	2.263	1	30	biogenic,in-vitro	DEEFRM
O=C([O-])c1cccc(NC(=S)N/N=C\c2ccccn2)c1	ZINC000013114027	181829238	/nfs/dbraw/zinc/82/92/38/181829238.db2.gz	HMHKILCAAYJLPV-SXGWCWSVSA-N	-1	0	300.343	2.100	1	30		DEEFRM
C=C(c1ccc(Cl)cc1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000013758367	181890613	/nfs/dbraw/zinc/89/06/13/181890613.db2.gz	LMGGNJSPSXYVRE-SCRDCRAPSA-N	-1	0	309.749	2.117	1	30		DEEFRM
CC(=O)N(OS(=O)(=O)[O-])c1ccc2c(c1)Cc1ccccc1-2	ZINC000002018271	560185734	/nfs/dbraw/zinc/18/57/34/560185734.db2.gz	VAQHXJKAFOKQTD-UHFFFAOYSA-N	-1	0	319.338	2.345	1	30	in-vitro	DEEFRM
C[C@H](CS)C(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1ccccc1	ZINC000039339805	183017657	/nfs/dbraw/zinc/01/76/57/183017657.db2.gz	BYHQPGLVHQUGQT-SUZMYJTESA-N	-1	0	311.428	2.280	1	30		DEEFRM
CC[C@@H](C)C[C@]1(C)C=CC(=C2C(=O)OC(CC(=O)OC)=C2[O-])O1	ZINC000096937419	185393107	/nfs/dbraw/zinc/39/31/07/185393107.db2.gz	WINHGWXNBYXACQ-NBDPGLAOSA-N	-1	0	322.357	2.079	1	30		DEEFRM
C[C@]1(C(=O)NC2CC2)OC([O-])=C(CCc2ccccc2)C1=O	ZINC000101006455	193806666	/nfs/dbraw/zinc/80/66/66/193806666.db2.gz	LLSOIPBTLSRALB-KRWDZBQOSA-N	-1	0	301.342	2.025	1	30		DEEFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)C[C@@H](S)C(F)(F)F	ZINC000043080479	183335242	/nfs/dbraw/zinc/33/52/42/183335242.db2.gz	AGHTYLMQJBOVQI-VHSXEESVSA-N	-1	0	321.320	2.049	1	30		DEEFRM
COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1[O-])c1ccccc1	ZINC000003875285	181051039	/nfs/dbraw/zinc/05/10/39/181051039.db2.gz	JOFTYVPERBCMPJ-MBUFOBGISA-N	-1	0	322.316	2.480	1	30	in-vitro	DEEFRM
O=C1C(Cc2ccccc2)=N/C(=C\c2ccccc2)C(=O)N1[O-]	ZINC000005117348	181205039	/nfs/dbraw/zinc/20/50/39/181205039.db2.gz	IXZDGSWOKFRNJQ-PTNGSMBKSA-N	-1	0	306.321	2.469	1	30		DEEFRM
CC(C)COc1ccc(-c2cc(C(=O)[O-])nc(N)n2)cc1C#N	ZINC000095585311	185381843	/nfs/dbraw/zinc/38/18/43/185381843.db2.gz	KDBIUGOEXVQKEI-UHFFFAOYSA-N	-1	0	312.329	2.330	1	30		DEEFRM
CCC#CCOc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[n-]1	ZINC000082158153	185174223	/nfs/dbraw/zinc/17/42/23/185174223.db2.gz	GDZCWEUOFZPQMY-UHFFFAOYSA-N	-1	0	316.357	2.257	1	30		DEEFRM
O=C(CC[C@@H](c1cccc2ccccc21)[P@@](=O)([O-])O)NO	ZINC000072118473	191039071	/nfs/dbraw/zinc/03/90/71/191039071.db2.gz	WYYRVHTYXGOYQJ-ZDUSSCGKSA-N	-1	0	309.258	2.344	1	30		DEEFRM
O=C([O-])[C@@H]1CCC[C@H]2c3ccccc3C[C@H](CS)C(=O)N12	ZINC000026167125	182432247	/nfs/dbraw/zinc/43/22/47/182432247.db2.gz	VOBYAAOXHXIEJG-XBFCOCLRSA-N	-1	0	305.399	2.296	1	30		DEEFRM
COC1=C([O-])c2cc3c(c(O)c2C(=O)C1=O)[C@H](C)O[C@H](C)C3	ZINC000014827860	560226977	/nfs/dbraw/zinc/22/69/77/560226977.db2.gz	VWHXRHUUNCIKQF-RQJHMYQMSA-N	-1	0	304.298	2.209	1	30	biogenic,in-vitro	DEEFRM
COc1cc(CN2c3ccccc3/C(=N/[O-])C2=O)cc(OC)c1	ZINC000043014232	183327731	/nfs/dbraw/zinc/32/77/31/183327731.db2.gz	KCFKNXOWAGJBHI-VLGSPTGOSA-N	-1	0	312.325	2.429	1	30		DEEFRM
O=C([O-])c1ccc2c(c1)NC(=C1\C(=O)Nc3ccccc31)/C2=N/O	ZINC000095581909	185380991	/nfs/dbraw/zinc/38/09/91/185380991.db2.gz	CGFBWRHFCQTLBZ-WAVHTBQISA-N	-1	0	321.292	2.352	1	30		DEEFRM
O=C([O-])C(=O)C=C(O)C(=O)c1cccc(C(=O)c2ccccc2)c1	ZINC000101876453	193845917	/nfs/dbraw/zinc/84/59/17/193845917.db2.gz	IAUQCZAHINCYJO-GDNBJRDFSA-N	-1	0	324.288	2.196	1	30		DEEFRM
COc1ccccc1/C=C1\C(=O)[N-]N(c2ccc(C#N)cc2)C1=O	ZINC000040893705	183147022	/nfs/dbraw/zinc/14/70/22/183147022.db2.gz	KEWITSVOFCJIQA-XNTDXEJSSA-N	-1	0	319.320	2.028	1	30		DEEFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)C[C@H](S)C(F)(F)F	ZINC000043080475	183335366	/nfs/dbraw/zinc/33/53/66/183335366.db2.gz	AGHTYLMQJBOVQI-UWVGGRQHSA-N	-1	0	321.320	2.049	1	30		DEEFRM
NC(=O)CCCC[C@H](S)CCSC(=O)CCCC(=O)[O-]	ZINC000004654652	571687251	/nfs/dbraw/zinc/68/72/51/571687251.db2.gz	PWTIHZUSTBSVGF-JTQLQIEISA-N	-1	0	321.464	2.235	1	30	endogenous,in-man	DEEFRM
CC(C)[C@H](NC(=O)CCC(=O)/C=C/c1ccccc1)C(=O)[O-]	ZINC000096905543	185390652	/nfs/dbraw/zinc/39/06/52/185390652.db2.gz	CQBDPWQDIACQHQ-FDMDGMSGSA-N	-1	0	303.358	2.275	1	30		DEEFRM
C[C@@H]1OC2=C(C(=O)C(=N)c3c([O-])c(O)cc(C=O)c32)C1(C)C	ZINC000072142823	191048823	/nfs/dbraw/zinc/04/88/23/191048823.db2.gz	LCSBVTRDUJHTLY-LURJTMIESA-N	-1	0	301.298	2.017	1	30		DEEFRM
COc1ccc(C=NNc2[nH]c(=S)nc3[n-]ncc32)cc1	ZINC000005889136	181293501	/nfs/dbraw/zinc/29/35/01/181293501.db2.gz	NLYLVALOXALOIP-MKMNVTDBSA-N	-1	0	300.347	2.470	1	30		DEEFRM
O=C([O-])[C@@H]1CCCCc2ccccc2C[C@H](CS)C(=O)N1	ZINC000013760961	181891700	/nfs/dbraw/zinc/89/17/00/181891700.db2.gz	MCEAHFJYQBFRCJ-KGLIPLIRSA-N	-1	0	307.415	2.071	1	30		DEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C[C@@H](S)C(F)(F)F	ZINC000043080481	183335421	/nfs/dbraw/zinc/33/54/21/183335421.db2.gz	AGHTYLMQJBOVQI-NXEZZACHSA-N	-1	0	321.320	2.049	1	30		DEEFRM
O=C([O-])[C@@H]1CCC[C@@H]2c3ccccc3C[C@H](CS)C(=O)N21	ZINC000003792585	181045807	/nfs/dbraw/zinc/04/58/07/181045807.db2.gz	VOBYAAOXHXIEJG-BNOWGMLFSA-N	-1	0	305.399	2.296	1	30		DEEFRM
O=C(CC[C@H](c1cccc2ccccc21)[P@@](=O)([O-])O)NO	ZINC000072118472	191038551	/nfs/dbraw/zinc/03/85/51/191038551.db2.gz	WYYRVHTYXGOYQJ-CYBMUJFWSA-N	-1	0	309.258	2.344	1	30		DEEFRM
O=C([O-])[C@H](CS)Nc1c2ccccc2[n+]([O-])c2ccccc21	ZINC000017193675	182079358	/nfs/dbraw/zinc/07/93/58/182079358.db2.gz	REGHESGBDRWOIN-LBPRGKRZSA-N	-1	0	314.366	2.421	1	30		DEEFRM
CCOC(=O)C1=NN(c2ccc(Cl)cc2)C([O-])=C(C#N)[C@@H]1C	ZINC000084671621	192454640	/nfs/dbraw/zinc/45/46/40/192454640.db2.gz	XIYKHEOXEOXCOL-CABZTGNLSA-N	-1	0	319.748	2.382	1	30		DEEFRM
C=C1CCN([C@H](C(=O)[O-])C(C)C)S(=O)(=O)c2ccccc21	ZINC000012478942	181766162	/nfs/dbraw/zinc/76/61/62/181766162.db2.gz	PFIAWHVIPHUAES-AWEZNQCLSA-N	-1	0	309.387	2.203	3	30		DEEFRM
C[C@@H]1CCC(N=Nc2ccc(C(=O)[O-])cc2)c2nccc(=O)n21	ZINC000040466744	183072600	/nfs/dbraw/zinc/07/26/00/183072600.db2.gz	MREMOZLONIDWGX-MUSWWTGGSA-N	-1	0	312.329	2.113	1	30		DEEFRM
C=C1C(=O)C(OC)=C(OC)C(=O)C1=C([O-])c1ccccc1Cl	ZINC000043469835	183365624	/nfs/dbraw/zinc/36/56/24/183365624.db2.gz	NVDIDFXHVZTBBF-UHFFFAOYSA-N	-1	0	320.728	2.495	1	30		DEEFRM
CCC#CCOc1nc2oc(=O)cc(CCC3CC3)c2c(=O)[n-]1	ZINC000073224694	191296021	/nfs/dbraw/zinc/29/60/21/191296021.db2.gz	MFDZQYLWYJZGPT-UHFFFAOYSA-N	-1	0	314.341	2.423	1	30		DEEFRM
CC(C)C[C@H](CS)C(=O)Nc1cccc(S(=O)(=O)[O-])c1	ZINC000013449909	181851666	/nfs/dbraw/zinc/85/16/66/181851666.db2.gz	SIVJCLHMEGKFMB-SNVBAGLBSA-N	-1	0	317.432	2.464	1	30		DEEFRM
CCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000043990496	183391707	/nfs/dbraw/zinc/39/17/07/183391707.db2.gz	LKTMIRQHILVWKY-ZDUSSCGKSA-N	-1	0	314.426	2.352	1	30		DEEFRM
C[C@H]1CCC(N=Nc2ccc(C(=O)[O-])cc2)c2nccc(=O)n21	ZINC000040466745	183072808	/nfs/dbraw/zinc/07/28/08/183072808.db2.gz	MREMOZLONIDWGX-AUXBAGKGSA-N	-1	0	312.329	2.113	1	30		DEEFRM
Cc1cc([O-])c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c(=O)o1	ZINC000006542697	181352481	/nfs/dbraw/zinc/35/24/81/181352481.db2.gz	BAPDECZCBNMSSM-VOTSOKGWSA-N	-1	0	301.254	2.458	1	30		DEEFRM
CSc1nc(-c2ccccc2)nc(OCC(=O)[O-])c1C#N	ZINC000026731284	182452101	/nfs/dbraw/zinc/45/21/01/182452101.db2.gz	NFHHBGRSTPZSFG-UHFFFAOYSA-N	-1	0	301.327	2.201	1	30		DEEFRM
C[C@H]1CCC(=CNc2ccc(C(=O)[O-])cc2)c2nccc(=O)n21	ZINC000028253394	182517298	/nfs/dbraw/zinc/51/72/98/182517298.db2.gz	PGJVLWFIBYZPOC-VSMYLPJWSA-N	-1	0	311.341	2.427	1	30		DEEFRM
NC(=O)CCCC[C@@H](S)CCSC(=O)CCCC(=O)[O-]	ZINC000004654653	571687232	/nfs/dbraw/zinc/68/72/32/571687232.db2.gz	PWTIHZUSTBSVGF-SNVBAGLBSA-N	-1	0	321.464	2.235	1	30	endogenous,in-man	DEEFRM
O=C([O-])c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3ccccc31)N2	ZINC000095584568	185381811	/nfs/dbraw/zinc/38/18/11/185381811.db2.gz	CVIZQDCZKWMREN-WAVHTBQISA-N	-1	0	321.292	2.352	1	30		DEEFRM
C[C@H]1CCC(N=Nc2ccccc2C(=O)[O-])c2nccc(=O)n21	ZINC000040640770	183113260	/nfs/dbraw/zinc/11/32/60/183113260.db2.gz	YQIQNURHCUERQE-AUXBAGKGSA-N	-1	0	312.329	2.113	1	30		DEEFRM
CC(=O)OC1=C([O-])c2ccccc2C(=O)C1=C[C@H]1OC1(C)C	ZINC000040584381	183104927	/nfs/dbraw/zinc/10/49/27/183104927.db2.gz	PPGZLUDRVSGAPC-CYBMUJFWSA-N	-1	0	300.310	2.450	1	30		DEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C[C@H](S)C(F)(F)F	ZINC000043080477	183335293	/nfs/dbraw/zinc/33/52/93/183335293.db2.gz	AGHTYLMQJBOVQI-ZJUUUORDSA-N	-1	0	321.320	2.049	1	30		DEEFRM
C[C@@H]1CCC(=CNc2ccccc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000102004200	193855630	/nfs/dbraw/zinc/85/56/30/193855630.db2.gz	WRAUKWCMLNZBCV-PBFYJAPKSA-N	-1	0	311.341	2.183	1	30		DEEFRM
CCCCCCCCCC(=O)CC(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000062592177	184244149	/nfs/dbraw/zinc/24/41/49/184244149.db2.gz	WOIAAVJAGKBTTQ-AWEZNQCLSA-N	-1	0	315.410	2.038	1	30	in-vitro	DEEFRM
COc1cccc2c1C(=O)c1c(OC)cc(/C=N/[O-])cc1C2=O	ZINC000095590077	185382066	/nfs/dbraw/zinc/38/20/66/185382066.db2.gz	AHMYMRZBFMJZCL-QGMBQPNBSA-N	-1	0	311.293	2.287	1	30		DEEFRM
COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1[O-])c1ccccc1	ZINC000003875287	181051010	/nfs/dbraw/zinc/05/10/10/181051010.db2.gz	JOFTYVPERBCMPJ-XEVXXXDWSA-N	-1	0	322.316	2.480	1	30	in-vitro	DEEFRM
CC(C=C[C@@]1(O)C(C)=CC(=O)C[C@]1(C)C(F)F)=CC(=O)[O-]	ZINC000028564499	182528482	/nfs/dbraw/zinc/52/84/82/182528482.db2.gz	FNCUPQSMSDVUPG-NVVXKXFLSA-N	-1	0	300.301	2.495	1	30		DEEFRM
C[C@@H]1CCC(=NNc2cccc(C(=O)[O-])c2)c2nccc(=O)n21	ZINC000040466178	183072319	/nfs/dbraw/zinc/07/23/19/183072319.db2.gz	JBHXFKLGYZERBR-MUSWWTGGSA-N	-1	0	312.329	2.113	1	30		DEEFRM
CC(C)C[C@H](C(=O)[O-])C(=O)N[C@H](CS)Cc1ccccc1	ZINC000027864365	182493633	/nfs/dbraw/zinc/49/36/33/182493633.db2.gz	IFDBSSIZDWPRKI-KBPBESRZSA-N	-1	0	309.431	2.391	1	30		DEEFRM
COc1c(C)c2c(c(O)c1CC#CCCCC(=O)[O-])C(=O)OC2	ZINC000027985746	182502429	/nfs/dbraw/zinc/50/24/29/182502429.db2.gz	ZSMGFWALLKCURX-UHFFFAOYSA-N	-1	0	318.325	2.180	1	30		DEEFRM
N#Cc1c(=O)[nH]cc2c1[N-]c1cc(Cl)ccc1S2(=O)=O	ZINC000027987966	182502234	/nfs/dbraw/zinc/50/22/34/182502234.db2.gz	GMJUGHDJHYCLMI-UHFFFAOYSA-N	-1	0	307.718	2.202	1	30		DEEFRM
C[C@@H]1CCC(N=Nc2ccccc2C(=O)[O-])c2nccc(=O)n21	ZINC000040640767	183113616	/nfs/dbraw/zinc/11/36/16/183113616.db2.gz	YQIQNURHCUERQE-MUSWWTGGSA-N	-1	0	312.329	2.113	1	30		DEEFRM
C=C1CCN([C@@H](C(=O)[O-])C(C)C)S(=O)(=O)c2ccccc21	ZINC000013829852	181904575	/nfs/dbraw/zinc/90/45/75/181904575.db2.gz	PFIAWHVIPHUAES-CQSZACIVSA-N	-1	0	309.387	2.203	1	30		DEEFRM
COCCC(=CC1=C(C)C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000045261817	183492121	/nfs/dbraw/zinc/49/21/21/183492121.db2.gz	OSZMYRFTOIHMIO-PKNBQFBNSA-N	-1	0	300.310	2.430	1	30		DEEFRM
C=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)[O-]	ZINC000066101579	184389085	/nfs/dbraw/zinc/38/90/85/184389085.db2.gz	BWPMOIZYNAGRGQ-UHFFFAOYSA-N	-1	0	318.381	2.111	1	30		DEEFRM
COc1ccc(N2C(=O)[C@@H](CC(=O)[O-])S/C2=C\C(C)=O)cc1	ZINC000013124371	181831113	/nfs/dbraw/zinc/83/11/13/181831113.db2.gz	PDHXMLKBOAKSBV-BFTHVDOESA-N	-1	0	321.354	2.049	3	30		DEEFRM
CC(=O)OC1=C([O-])c2ccccc2C(=O)C1=C[C@@H]1OC1(C)C	ZINC000040584383	183105198	/nfs/dbraw/zinc/10/51/98/183105198.db2.gz	PPGZLUDRVSGAPC-ZDUSSCGKSA-N	-1	0	300.310	2.450	1	30		DEEFRM
O=C([O-])[C@H]1CCC[C@@H]2c3ccccc3C[C@@H](CS)C(=O)N12	ZINC000004632110	181130747	/nfs/dbraw/zinc/13/07/47/181130747.db2.gz	VOBYAAOXHXIEJG-IACUBPJLSA-N	-1	0	305.399	2.296	1	30		DEEFRM
C[C@@]1(c2csc(Br)c2)OC(C(=O)[O-])=CC1=O	ZINC000038151357	182993924	/nfs/dbraw/zinc/99/39/24/182993924.db2.gz	WJDLYZAOTHNUJX-JTQLQIEISA-N	-1	0	303.133	2.294	1	30	in-vitro	DEEFRM
O=C([O-])[C@@H](CS)Nc1c2ccccc2[n+]([O-])c2ccccc21	ZINC000005614371	181264105	/nfs/dbraw/zinc/26/41/05/181264105.db2.gz	REGHESGBDRWOIN-GFCCVEGCSA-N	-1	0	314.366	2.421	1	30		DEEFRM
C=C(c1ccc(CCC)cc1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000013758378	181890799	/nfs/dbraw/zinc/89/07/99/181890799.db2.gz	VZXQJPQLZKPZMT-UXLLHSPISA-N	-1	0	317.385	2.416	1	30		DEEFRM
COc1cc(O)cc([O-])c1C(=O)/C=C\c1c(O)cccc1O	ZINC000085540923	290903133	/nfs/dbraw/zinc/90/31/33/290903133.db2.gz	XFUBPGKNMBCAHX-WAYWQWQTSA-N	-1	0	302.282	2.414	1	30	biogenic,in-vitro	DEEFRM
C[C@H](CS)C(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1cccs1	ZINC000040380267	183058281	/nfs/dbraw/zinc/05/82/81/183058281.db2.gz	JDJJAIXYNBIISK-FYBVGQRMSA-N	-1	0	317.457	2.341	1	30		DEEFRM
CC(C)N(O)C(=O)CC[C@H](c1ccccc1)[P@@](=O)([O-])O	ZINC000072114543	191037927	/nfs/dbraw/zinc/03/79/27/191037927.db2.gz	ULKRMQONVHFLKU-GFCCVEGCSA-N	-1	0	301.279	2.312	1	30		DEEFRM
CCOC(=O)C(CCCC(=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1	ZINC000082152177	192361654	/nfs/dbraw/zinc/36/16/54/192361654.db2.gz	KATNVRLLTXPDPT-VBKFSLOCSA-N	-1	0	323.305	2.181	1	30		DEEFRM
N#Cc1c(=O)[n-]c(NCc2ccccc2)nc1-c1cccnc1	ZINC000003649618	181043516	/nfs/dbraw/zinc/04/35/16/181043516.db2.gz	KWXJNVZFKWQVGJ-UHFFFAOYSA-N	-1	0	303.325	2.316	1	30		DEEFRM
O=C([O-])[C@@H]1CCCCCc2ccccc2C[C@@H](CS)C(=O)N1	ZINC000013760964	181891561	/nfs/dbraw/zinc/89/15/61/181891561.db2.gz	SZYXPUAQRACFJD-GJZGRUSLSA-N	-1	0	321.442	2.461	1	30		DEEFRM
CC(C)C[C@H](CS)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000013449917	181851152	/nfs/dbraw/zinc/85/11/52/181851152.db2.gz	CRKZHVGLDSOIGX-SNVBAGLBSA-N	-1	0	317.432	2.464	1	30		DEEFRM
O=C(c1ccc(O)cc1[O-])C1=Cc2ccc(O)c(O)c2CO1	ZINC000014638400	560223489	/nfs/dbraw/zinc/22/34/89/560223489.db2.gz	LDCYWAYHOOYPSR-UHFFFAOYSA-N	-1	0	300.266	2.263	1	30	biogenic,in-vitro	DEEFRM
CCOC(=O)C(CCCC(=O)[O-])=NNc1ccc(OC)cc1	ZINC000082152183	192361747	/nfs/dbraw/zinc/36/17/47/192361747.db2.gz	CZRMGQDFRVTAJS-LGMDPLHJSA-N	-1	0	308.334	2.281	1	30		DEEFRM
O=C(/C=N/[O-])Nc1ccc(Cl)c(I)c1	ZINC000017217689	182080306	/nfs/dbraw/zinc/08/03/06/182080306.db2.gz	PWQNPEVJGCXARI-NYYWCZLTSA-N	-1	0	324.505	2.343	1	30		DEEFRM
CCOC(=O)C(=O)C=CC(C(=O)OCC)=C([O-])c1ccccc1	ZINC000100661398	193803061	/nfs/dbraw/zinc/80/30/61/193803061.db2.gz	YWDKZFYCWMENOP-JLEYVSIISA-N	-1	0	318.325	2.364	1	30		DEEFRM
C[C@H](CS)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-]	ZINC000027559424	581094844	/nfs/dbraw/zinc/09/48/44/581094844.db2.gz	POSPGLXCXWRLJG-OTYXRUKQSA-N	-1	0	318.398	2.072	1	30		DEEFRM
O=C([O-])c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccccc31)N2	ZINC000101658856	193832802	/nfs/dbraw/zinc/83/28/02/193832802.db2.gz	XTBZMVZULARPGA-YPKPFQOOSA-N	-1	0	306.277	2.356	1	30		DEEFRM
C#CCOc1ccc2c(C)c(CCC(=O)[O-])c(=O)oc2c1C	ZINC000095578184	185380782	/nfs/dbraw/zinc/38/07/82/185380782.db2.gz	AXVRALIRWSEESL-UHFFFAOYSA-N	-1	0	300.310	2.439	1	30		DEEFRM
O=C([O-])[C@@H](S)Cc1ccc(I)cc1	ZINC000003873623	181050948	/nfs/dbraw/zinc/05/09/48/181050948.db2.gz	MXQYDIIKDPMYMF-QMMMGPOBSA-N	-1	0	308.140	2.217	1	30	in-vivo	DEEFRM
C[C@H](CS)C(=O)N(CC(=O)[O-])C1C2CC3CC(C2)CC1C3	ZINC000028257964	182517116	/nfs/dbraw/zinc/51/71/16/182517116.db2.gz	YNZIYRZVYYAKSA-LHALRJPCSA-N	-1	0	311.447	2.290	1	30		DEEFRM
C[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000040866890	183144650	/nfs/dbraw/zinc/14/46/50/183144650.db2.gz	PSRIBFVQLASGDC-XJBGLIRHSA-N	-1	0	324.417	2.305	1	30		DEEFRM
CNC(=S)[C@]1(c2cccc(C(=O)[O-])c2)CCCC[S@]1=O	ZINC000013651001	181873869	/nfs/dbraw/zinc/87/38/69/181873869.db2.gz	BMWUQOXUHNKTID-VLIAUNLRSA-N	-1	0	311.428	2.471	1	30		DEEFRM
C/C(=N\NC(=S)Nc1ccc(C(=O)[O-])cc1)c1ccccn1	ZINC000017139905	182077312	/nfs/dbraw/zinc/07/73/12/182077312.db2.gz	GXSXJJYJTWZVGQ-VCHYOVAHSA-N	-1	0	314.370	2.490	1	30		DEEFRM
C[C@H](CS)C(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1cccs1	ZINC000040380266	183058741	/nfs/dbraw/zinc/05/87/41/183058741.db2.gz	JDJJAIXYNBIISK-VHSKPIJISA-N	-1	0	317.457	2.341	1	30		DEEFRM
COc1ccc(C(=O)[O-])cc1C[C@@H]1C(C)(C)C(=O)C=C[C@@]1(C)O	ZINC000013383719	181847194	/nfs/dbraw/zinc/84/71/94/181847194.db2.gz	VWTHQOHALJUZPE-RDTXWAMCSA-N	-1	0	318.369	2.468	1	30		DEEFRM