smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc(CN2CCC(C(=O)[O-])(n3ccnc3C)CC2)cn1	ZINC000072436135	203224624	/nfs/dbraw/zinc/22/46/24/203224624.db2.gz	XQMDCJMGFZNULQ-UHFFFAOYSA-N	-1	3	344.415	2.061	1	0		EEAFHM
C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)C[C@@H](C)N1	ZINC000103284849	204072490	/nfs/dbraw/zinc/07/24/90/204072490.db2.gz	NCKOHVXJFRVSMV-VXGBXAGGSA-N	-1	3	341.411	2.221	1	0		EEAFHM
C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C\c2cc([O-])cc(O)c2C(=O)O1	ZINC000169348248	299699520	/nfs/dbraw/zinc/69/95/20/299699520.db2.gz	NHAQNKDEUQPSIX-BCQDSDSXSA-N	-1	3	334.368	2.118	1	0		EEAFHM
COc1ccc(C[C@H]2COc3cc([O-])c(OC)c(O)c3C2=O)cc1O	ZINC000013481959	560217339	/nfs/dbraw/zinc/21/73/39/560217339.db2.gz	DSTDMPAJBBOFCE-JTQLQIEISA-N	-1	3	346.335	2.255	1	0	biogenic,in-vitro	EEAFHM
CCC[S@@](=O)c1ccccc1-c1nc2c(c(C)nn2C)c(=O)[n-]1	ZINC000029395570	202185508	/nfs/dbraw/zinc/18/55/08/202185508.db2.gz	IIXTUMXJUZWKCR-QHCPKHFHSA-N	-1	3	330.413	2.150	1	0		EEAFHM
C[C@H](NC(=O)c1[n-]cnc1C(=O)Nc1ccon1)c1ccccc1	ZINC000036387775	202323824	/nfs/dbraw/zinc/32/38/24/202323824.db2.gz	IVAFWYSYNSSCQT-JTQLQIEISA-N	-1	3	325.328	2.141	3	0		EEAFHM
C[C@H]1C/C=C\[C@@H](O)[C@@H](O)CC/C=C\c2cc([O-])cc(O)c2C(=O)O1	ZINC000169348247	290317253	/nfs/dbraw/zinc/31/72/53/290317253.db2.gz	NHAQNKDEUQPSIX-BZLHVLQVSA-N	-1	3	334.368	2.118	1	0		EEAFHM
COC(=O)c1cccc(Oc2nc[n-]c(=O)c2[C@@H]2CC(C)=NN2C)c1	ZINC000072177408	203182015	/nfs/dbraw/zinc/18/20/15/203182015.db2.gz	OUQLVXZDJINDCF-ZDUSSCGKSA-N	-1	3	342.355	2.101	1	0		EEAFHM
O=c1[nH]c2ccccc2nc1Cc1n[n-]c(=S)n1-c1ccccc1	ZINC000103272650	204070767	/nfs/dbraw/zinc/07/07/67/204070767.db2.gz	DMNGVPVFRYZGHQ-UHFFFAOYSA-N	-1	3	335.392	2.383	1	0		EEAFHM
CC(C)n1cc(C(=O)[O-])c(=O)c2ccc(N3CCN[C@H](C)C3)cc21	ZINC000103282251	204071476	/nfs/dbraw/zinc/07/14/76/204071476.db2.gz	CTARTTSEHQLPNL-GFCCVEGCSA-N	-1	3	329.400	2.079	1	0		EEAFHM
CC[C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)CCN1	ZINC000103284748	219283368	/nfs/dbraw/zinc/28/33/68/219283368.db2.gz	NXUUXNTZQRHRFI-LBPRGKRZSA-N	-1	3	341.411	2.223	1	0		EEAFHM
CCOC(=O)[C@@](C)(Cc1ccc([O-])cn1)NC(=O)c1ccccc1	ZINC000005844397	210547591	/nfs/dbraw/zinc/54/75/91/210547591.db2.gz	UZJIEETVKCAVMW-GOSISDBHSA-N	-1	3	328.368	2.082	1	0		EEAFHM
COC(=O)c1cccc(Oc2nc[n-]c(=O)c2[C@H]2CC(C)=NN2C)c1	ZINC000072177409	216066638	/nfs/dbraw/zinc/06/66/38/216066638.db2.gz	OUQLVXZDJINDCF-CYBMUJFWSA-N	-1	3	342.355	2.101	1	0		EEAFHM
Cc1cc(CN2CC[C@H](CNC(=O)c3ccc([O-])c(Cl)c3)C2)[nH]n1	ZINC000067642810	524706077	/nfs/dbraw/zinc/70/60/77/524706077.db2.gz	BHSDGACRERPWIU-GFCCVEGCSA-N	-1	3	348.834	2.329	1	0		EEAFHM
Cc1cc(CN2CC[C@H](CNC(=O)c3ccc([O-])c(Cl)c3)C2)n[nH]1	ZINC000067642810	524706082	/nfs/dbraw/zinc/70/60/82/524706082.db2.gz	BHSDGACRERPWIU-GFCCVEGCSA-N	-1	3	348.834	2.329	1	0		EEAFHM
COc1ccc(CN(C=O)c2c(=O)[n-]cnc2-c2ccco2)cc1	ZINC000049803841	214033374	/nfs/dbraw/zinc/03/33/74/214033374.db2.gz	GAOZRTWYCMDPKO-UHFFFAOYSA-N	-1	3	325.324	2.202	1	0		EEAFHM
O=C([N-]N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2[C@@H]2C[C@@H]21)c1ccccc1Cl	ZINC000035323208	213022102	/nfs/dbraw/zinc/02/21/02/213022102.db2.gz	ATWGPAAGZWQRJW-QAOKCCKXSA-N	-1	3	342.782	2.038	1	0		EEAFHM
COc1cc([O-])c2c(c1)O[C@H](c1ccc(OC)c(O)c1)[C@H](OC)C2=O	ZINC000029037476	212649189	/nfs/dbraw/zinc/64/91/89/212649189.db2.gz	UMLUSIZQABTJOI-QZTJIDSGSA-N	-1	3	346.335	2.446	1	0		EEAFHM
CC(C)n1cc(C(=O)[O-])c(=O)c2ccc(N3C[C@H](C)N[C@@H](C)C3)cc21	ZINC000103282260	219282625	/nfs/dbraw/zinc/28/26/25/219282625.db2.gz	PLJXUCLLKRASCC-STQMWFEESA-N	-1	3	343.427	2.467	1	0		EEAFHM
O=C(c1ccncc1)N1NC(c2ccco2)=C[C@@]1([O-])C(F)(F)F	ZINC000102175214	219189360	/nfs/dbraw/zinc/18/93/60/219189360.db2.gz	FWESDAYQDRKVQO-CYBMUJFWSA-N	-1	3	325.246	2.176	1	0		EEAFHM
CCOC(=O)Cc1csc(NC(=S)c2ccc(O)cc2[O-])n1	ZINC000103194532	219267966	/nfs/dbraw/zinc/26/79/66/219267966.db2.gz	WKDVBQVWKKVRPG-UHFFFAOYSA-N	-1	3	338.410	2.448	1	0		EEAFHM
COC(=O)c1c(O)cc(C)cc1Oc1c([O-])cc(OC)cc1CO	ZINC000036375346	213092233	/nfs/dbraw/zinc/09/22/33/213092233.db2.gz	CHLQJBJJOQGPPO-UHFFFAOYSA-N	-1	3	334.324	2.486	1	0		EEAFHM
CCCn1cc(C(=O)[O-])c(=O)c2ccc(N3C[C@@H](C)N[C@H](C)C3)cc21	ZINC000103286543	219282948	/nfs/dbraw/zinc/28/29/48/219282948.db2.gz	QBESLSOIJXVULU-CHWSQXEVSA-N	-1	3	343.427	2.296	1	0		EEAFHM
C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc([O-])cc1)c1ccccc1	ZINC000072126103	216018022	/nfs/dbraw/zinc/01/80/22/216018022.db2.gz	GYHSDCAQMDKVKI-SFHVURJKSA-N	-1	3	347.436	2.453	1	0	in-vitro	EEAFHM
CC[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)CCN1	ZINC000103284745	219282791	/nfs/dbraw/zinc/28/27/91/219282791.db2.gz	NXUUXNTZQRHRFI-GFCCVEGCSA-N	-1	3	341.411	2.223	1	0		EEAFHM
C/C=C(/C)C(=O)O[C@H](Cc1cc2c(cc1[O-])OC(=O)CC2)C(C)(C)O	ZINC000059586377	290966414	/nfs/dbraw/zinc/96/64/14/290966414.db2.gz	UNRHZLPQQCVZIH-YLBKJFSISA-N	-1	3	348.395	2.435	1	0	biogenic,in-vitro	EEAFHM
CCOC(=O)C(=O)Nc1nc(-c2ccc([O-])c(C(C)=O)c2)cs1	ZINC000040466773	213310968	/nfs/dbraw/zinc/31/09/68/213310968.db2.gz	FPAMDKBOKLFANX-UHFFFAOYSA-N	-1	3	334.353	2.220	1	0		EEAFHM
CC(C)n1cc(C(=O)[O-])c(=O)c2ccc(N3CCN[C@@H](C)C3)cc21	ZINC000103282254	204071847	/nfs/dbraw/zinc/07/18/47/204071847.db2.gz	CTARTTSEHQLPNL-LBPRGKRZSA-N	-1	3	329.400	2.079	1	0		EEAFHM
C[C@@H]1C/C=C\[C@@H](O)[C@@H](O)CC/C=C/c2cc([O-])cc(O)c2C(=O)O1	ZINC000169727619	287191398	/nfs/dbraw/zinc/19/13/98/287191398.db2.gz	NHAQNKDEUQPSIX-YKGFQLKJSA-N	-1	3	334.368	2.118	1	0		EEAFHM
COc1ccc([C@H]2Oc3cc([O-])c(OC)c(O)c3C(=O)[C@H]2OC)cc1	ZINC000103188263	204066102	/nfs/dbraw/zinc/06/61/02/204066102.db2.gz	IOJDFBLITNGTRH-SJLPKXTDSA-N	-1	3	346.335	2.446	1	0		EEAFHM
C[C@@H]1C/C=C\[C@@H](O)[C@@H](O)CC/C=C\c2cc([O-])cc(O)c2C(=O)O1	ZINC000169727618	287191325	/nfs/dbraw/zinc/19/13/25/287191325.db2.gz	NHAQNKDEUQPSIX-UJNSPTDBSA-N	-1	3	334.368	2.118	1	0		EEAFHM
CSCC[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100387674	574418037	/nfs/dbraw/zinc/41/80/37/574418037.db2.gz	NEIBHIXJKLPJQJ-GFCCVEGCSA-N	-1	3	335.429	2.192	1	0	endogenous,in-vitro	EEAFHM
O=C1C[C@@H]2c3ccc(O)c4c3C(=C2c2cccc([O-])c21)[C@@H](O)C[C@@H]4O	ZINC000082150362	201367056	/nfs/dbraw/zinc/36/70/56/201367056.db2.gz	PBYZCDIEUANPBF-ONERCXAPSA-N	-1	3	336.343	2.490	1	0		EEAFHM
COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2[O-])cc1N	ZINC000169307681	533354624	/nfs/dbraw/zinc/35/46/24/533354624.db2.gz	KTISOWMSEUFSQY-UHFFFAOYSA-N	-1	3	333.340	2.240	1	0		EEAFHM
COc1ccc([C@@H]2Oc3cc([O-])c(OC)c(O)c3C(=O)[C@@H]2OC)cc1	ZINC000103188269	219267771	/nfs/dbraw/zinc/26/77/71/219267771.db2.gz	IOJDFBLITNGTRH-WMZOPIPTSA-N	-1	3	346.335	2.446	1	0		EEAFHM
COc1ccc(C[C@@H]2C(=O)c3c(O)c(C)c([O-])c(C)c3O[C@H]2O)cc1	ZINC000014811090	560226398	/nfs/dbraw/zinc/22/63/98/560226398.db2.gz	PLNGZQZXHIURST-BFUOFWGJSA-N	-1	3	344.363	2.476	1	0	biogenic,in-vitro	EEAFHM
O=c1ccc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2F)n[n-]1	ZINC000011536175	211221081	/nfs/dbraw/zinc/22/10/81/211221081.db2.gz	RGDMVBBLCMCNIE-UHFFFAOYSA-N	-1	3	336.266	2.314	1	0		EEAFHM
N[C@H](C(=O)[O-])[C@@H]1CC(=O)NN1Cc1ccc(-c2ccccc2)cc1	ZINC000103265542	219278760	/nfs/dbraw/zinc/27/87/60/219278760.db2.gz	FQFHNTUAJXYVTM-RDJZCZTQSA-N	-1	3	325.368	2.211	1	0		EEAFHM
C[C@@H]1C[C@H](O)CCCCCC(=O)Cc2cc([O-])cc(O)c2C(=O)O1	ZINC000040423037	213301263	/nfs/dbraw/zinc/30/12/63/213301263.db2.gz	OMVCOKJAHBJKNH-DGCLKSJQSA-N	-1	3	336.384	2.470	3	0		EEAFHM
O=C1NCCN1c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1	ZINC000073138712	216354845	/nfs/dbraw/zinc/35/48/45/216354845.db2.gz	JGQXCNICLLOZKI-UHFFFAOYSA-N	-1	3	335.360	2.156	1	0		EEAFHM
CCCOc1ccc(N)cc1-c1nc2c(c(C)nn2CC)c(=O)[n-]1	ZINC000013755574	211631830	/nfs/dbraw/zinc/63/18/30/211631830.db2.gz	BVZYXQOYVZEIIL-UHFFFAOYSA-N	-1	3	327.388	2.486	1	0		EEAFHM
CC(C)n1cc(C(=O)[O-])c(=O)c2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc21	ZINC000103282258	219282406	/nfs/dbraw/zinc/28/24/06/219282406.db2.gz	PLJXUCLLKRASCC-BETUJISGSA-N	-1	3	343.427	2.467	1	0		EEAFHM
COc1ccc([C@H]2Oc3cc([O-])c(OC)c(O)c3C(=O)[C@@H]2OC)cc1	ZINC000103188267	219267355	/nfs/dbraw/zinc/26/73/55/219267355.db2.gz	IOJDFBLITNGTRH-AEFFLSMTSA-N	-1	3	346.335	2.446	1	0		EEAFHM
C[C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)C[C@H](C)N1	ZINC000103284846	219283170	/nfs/dbraw/zinc/28/31/70/219283170.db2.gz	NCKOHVXJFRVSMV-RYUDHWBXSA-N	-1	3	341.411	2.221	1	0		EEAFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H](OCC=C=O)C3	ZINC000085643203	560067455	/nfs/dbraw/zinc/06/74/55/560067455.db2.gz	BWTICQLOBUGUTK-HNNXBMFYSA-N	-1	3	330.336	2.294	1	0	biogenic,in-vitro	EEAFHM
COc1ccc([N-]S(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1	ZINC000073138701	216355023	/nfs/dbraw/zinc/35/50/23/216355023.db2.gz	HAXNZSXXNACCNM-UHFFFAOYSA-N	-1	3	347.396	2.026	1	0		EEAFHM
CCCn1cc(C(=O)[O-])c(=O)c2ccc(N3C[C@H](C)N[C@@H](C)C3)cc21	ZINC000103286545	219283465	/nfs/dbraw/zinc/28/34/65/219283465.db2.gz	QBESLSOIJXVULU-STQMWFEESA-N	-1	3	343.427	2.296	1	0		EEAFHM
Nc1nc([O-])c(Cc2nn3c(Cc4ccccc4)nnc3s2)s1	ZINC000101273707	219120373	/nfs/dbraw/zinc/12/03/73/219120373.db2.gz	XFDHKLXZOHVBQC-UHFFFAOYSA-N	-1	3	344.425	2.112	1	0		EEAFHM
Cc1csc2nc([O-])c(C(=O)NCCC3=CCCCC3)c(=O)n12	ZINC000010166699	201794562	/nfs/dbraw/zinc/79/45/62/201794562.db2.gz	MLFAKULROPPGOA-UHFFFAOYSA-N	-1	3	333.413	2.390	1	0		EEAFHM
COc1cc(Cl)nc(NC([O-])=NC(=O)c2c(F)cccc2F)n1	ZINC000028565480	202173076	/nfs/dbraw/zinc/17/30/76/202173076.db2.gz	UZPXTMBCJYQPES-UHFFFAOYSA-N	-1	3	342.689	2.379	1	0		EEAFHM
COc1cc(Cl)nc(NC(=O)[N-]C(=O)c2c(F)cccc2F)n1	ZINC000028565480	202173079	/nfs/dbraw/zinc/17/30/79/202173079.db2.gz	UZPXTMBCJYQPES-UHFFFAOYSA-N	-1	3	342.689	2.379	1	0		EEAFHM
CCCCN1CCN(C(=O)c2cc([O-])c3c(=O)cccc-3o2)CC1	ZINC000028638988	202173831	/nfs/dbraw/zinc/17/38/31/202173831.db2.gz	HASQKMISHCUPDA-UHFFFAOYSA-N	-1	3	330.384	2.057	1	0		EEAFHM
CCCCN1CCN(C(=O)c2cc(=O)c3c([O-])cccc3o2)CC1	ZINC000028638988	202173834	/nfs/dbraw/zinc/17/38/34/202173834.db2.gz	HASQKMISHCUPDA-UHFFFAOYSA-N	-1	3	330.384	2.057	1	0		EEAFHM
COc1cc([O-])c2c(c1)O[C@H](c1ccc(OC)c(O)c1)[C@@H](OC)C2=O	ZINC000029037474	202180085	/nfs/dbraw/zinc/18/00/85/202180085.db2.gz	UMLUSIZQABTJOI-MSOLQXFVSA-N	-1	3	346.335	2.446	1	0	biogenic,in-vitro	EEAFHM
NCc1cc(S(=O)(=O)[N-]c2cc(O)cc3cccnc32)ccc1F	ZINC000035000938	202283223	/nfs/dbraw/zinc/28/32/23/202283223.db2.gz	PSNMYYQOTDSGQG-UHFFFAOYSA-N	-1	3	347.371	2.339	1	0		EEAFHM
O=c1[n-]c(=O)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2[nH]1	ZINC000028711051	202175746	/nfs/dbraw/zinc/17/57/46/202175746.db2.gz	MCICQGDYMXZNFS-UHFFFAOYSA-N	-1	3	348.318	2.164	1	0		EEAFHM
O=C(CCc1ccc(-c2cccs2)o1)NCc1cc(=O)[n-]cn1	ZINC000023379724	212371672	/nfs/dbraw/zinc/37/16/72/212371672.db2.gz	TZHRZEGUCRCHDR-UHFFFAOYSA-N	-1	3	329.381	2.340	1	0		EEAFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C([O-])=CC(=O)C[C@@H]1C	ZINC000100122091	286239688	/nfs/dbraw/zinc/23/96/88/286239688.db2.gz	YIQRSAKVWZVLDN-HYORBCNSSA-N	-1	3	338.743	2.239	1	0		EEAFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C([O-])C[C@@H]1C	ZINC000100122091	286239689	/nfs/dbraw/zinc/23/96/89/286239689.db2.gz	YIQRSAKVWZVLDN-HYORBCNSSA-N	-1	3	338.743	2.239	1	0		EEAFHM
COc1cc2c(c(OC)c1[O-])C(=O)N1CCc3cc(O)ccc3[C@@H]1C2	ZINC000014638480	290970775	/nfs/dbraw/zinc/97/07/75/290970775.db2.gz	UAEQPGJNTGBPLI-AWEZNQCLSA-N	-1	3	341.363	2.411	1	0	biogenic,in-vitro	EEAFHM
N[C@H](C(=O)[O-])[C@H]1CC(=O)NN1Cc1ccc(-c2ccccc2)cc1	ZINC000103265519	219278801	/nfs/dbraw/zinc/27/88/01/219278801.db2.gz	FQFHNTUAJXYVTM-WBVHZDCISA-N	-1	3	325.368	2.211	1	0		EEAFHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1	ZINC000073140707	216355214	/nfs/dbraw/zinc/35/52/14/216355214.db2.gz	RPSSLMKQCAIEBU-UHFFFAOYSA-N	-1	3	331.397	2.325	1	0		EEAFHM
CCCC[C@H](CN([O-])C=O)C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C	ZINC000066111567	215014272	/nfs/dbraw/zinc/01/42/72/215014272.db2.gz	UJYXTCUTJRAARO-CVEARBPZSA-N	-1	3	349.431	2.059	1	0		EEAFHM
C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)C[C@H](C)N1	ZINC000103284845	219284001	/nfs/dbraw/zinc/28/40/01/219284001.db2.gz	NCKOHVXJFRVSMV-TXEJJXNPSA-N	-1	3	341.411	2.221	1	0		EEAFHM
COc1ccc(C[C@@H]2COc3cc([O-])c(OC)c(O)c3C2=O)cc1O	ZINC000013481958	560217366	/nfs/dbraw/zinc/21/73/66/560217366.db2.gz	DSTDMPAJBBOFCE-SNVBAGLBSA-N	-1	3	346.335	2.255	1	0	in-vitro	EEAFHM
COc1ccc(-n2nc3c([N-]C(C)=O)nc4ccccc4n3c2=O)cc1	ZINC000034800818	212990317	/nfs/dbraw/zinc/99/03/17/212990317.db2.gz	DHZCLDQSLBMBBL-UHFFFAOYSA-N	-1	3	349.350	2.000	1	0		EEAFHM
O=C(NCc1ccc(F)cc1F)c1cc2ccccc2n([O-])c1=O	ZINC000103253095	219276201	/nfs/dbraw/zinc/27/62/01/219276201.db2.gz	ZEORCTCTIOZMMF-UHFFFAOYSA-N	-1	3	330.290	2.447	1	0		EEAFHM
CC(=O)c1c(O)cc([O-])cc1C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1	ZINC000015214955	560229369	/nfs/dbraw/zinc/22/93/69/560229369.db2.gz	YAAJRTVBAVFJQG-CYBMUJFWSA-N	-1	3	344.319	2.036	1	0	biogenic,in-vitro	EEAFHM
CCCC[C@H](CN([O-])C=O)C(=O)[C@@H](NC(=O)c1ccccn1)C(C)C	ZINC000066101620	215011515	/nfs/dbraw/zinc/01/15/15/215011515.db2.gz	MICCOFQDIRTHAT-ZBFHGGJFSA-N	-1	3	349.431	2.059	1	0		EEAFHM
COc1cc([O-])c2c(c1)OC[C@]1(Cc3cc(OC)c(OC)cc31)C2=O	ZINC000001663630	560183437	/nfs/dbraw/zinc/18/34/37/560183437.db2.gz	GTARHKGCDCSIQV-IBGZPJMESA-N	-1	3	342.347	2.487	1	0	biogenic,in-vitro	EEAFHM
CCCn1cc(C(=O)[O-])c(=O)c2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc21	ZINC000103286541	219283642	/nfs/dbraw/zinc/28/36/42/219283642.db2.gz	QBESLSOIJXVULU-BETUJISGSA-N	-1	3	343.427	2.296	1	0		EEAFHM
COc1cc([C@H]2COc3cc([O-])c(C)c(O)c3C2=O)c(O)cc1O	ZINC000014647629	290970773	/nfs/dbraw/zinc/97/07/73/290970773.db2.gz	JEHZELNRHHBZFM-SECBINFHSA-N	-1	3	332.308	2.185	1	0	biogenic,in-vitro	EEAFHM
COc1ccc(COc2ccc3c(c2)OC[C@H]3N([O-])C(N)=O)cc1	ZINC000003803974	210075818	/nfs/dbraw/zinc/07/58/18/210075818.db2.gz	QJENDJWEDDRVMP-OAHLLOKOSA-N	-1	3	330.340	2.478	1	0		EEAFHM
C[C@@](O)(CN(C1CC1)S(=O)(=O)c1ccc([O-])cc1)c1ccccc1	ZINC000072125890	216017944	/nfs/dbraw/zinc/01/79/44/216017944.db2.gz	GYHSDCAQMDKVKI-GOSISDBHSA-N	-1	3	347.436	2.453	1	0		EEAFHM
C[C@@H](NC(=O)c1[n-]cnc1C(=O)Nc1ccon1)c1ccccc1	ZINC000036387774	213093176	/nfs/dbraw/zinc/09/31/76/213093176.db2.gz	IVAFWYSYNSSCQT-SNVBAGLBSA-N	-1	3	325.328	2.141	3	0		EEAFHM
COc1c([O-])c(C)c2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1O)CO2	ZINC000085644241	290970196	/nfs/dbraw/zinc/97/01/96/290970196.db2.gz	QYRISNYDFLMVMF-JTQLQIEISA-N	-1	3	346.335	2.260	1	0	biogenic,in-vitro	EEAFHM
CN(Cc1ccccc1)C(=O)c1nc[n-]c1C(=O)Nc1nccs1	ZINC000036388609	202323603	/nfs/dbraw/zinc/32/36/03/202323603.db2.gz	WHWXHSUFFTXZLY-UHFFFAOYSA-N	-1	3	341.396	2.391	3	0		EEAFHM
CN(Cc1ccccc1)C(=O)c1[n-]cnc1C(=O)Nc1nccs1	ZINC000036388609	202323605	/nfs/dbraw/zinc/32/36/05/202323605.db2.gz	WHWXHSUFFTXZLY-UHFFFAOYSA-N	-1	3	341.396	2.391	3	0		EEAFHM
CN(C)CCNC(=O)c1cccc2[n-]c3cc4ccccc4c-3nc21	ZINC000026170790	202139908	/nfs/dbraw/zinc/13/99/08/202139908.db2.gz	SWGUIMFTZCHWIA-UHFFFAOYSA-N	-1	3	332.407	2.492	1	0		EEAFHM
COc1ccc([C@@H]2Oc3cc([O-])c(OC)c(O)c3C(=O)[C@H]2OC)cc1	ZINC000103188265	204066006	/nfs/dbraw/zinc/06/60/06/204066006.db2.gz	IOJDFBLITNGTRH-FUHWJXTLSA-N	-1	3	346.335	2.446	1	0		EEAFHM
CC(C)n1cc(C(=O)[O-])c(=O)c2ccc(N3C[C@@H](C)N[C@H](C)C3)cc21	ZINC000103282262	204071467	/nfs/dbraw/zinc/07/14/67/204071467.db2.gz	PLJXUCLLKRASCC-CHWSQXEVSA-N	-1	3	343.427	2.467	1	0		EEAFHM
Cc1cc(C)nc(N2NC(C(F)(F)F)=C[C@@]2([O-])C(F)(F)F)n1	ZINC000103285620	204072399	/nfs/dbraw/zinc/07/23/99/204072399.db2.gz	XUCPBRVWHCOQCY-SECBINFHSA-N	-1	3	328.216	2.473	1	0		EEAFHM
CO[N-]C(=O)c1cn(C)nc1OCc1cccc(C(F)(F)F)c1	ZINC000103275101	219281015	/nfs/dbraw/zinc/28/10/15/219281015.db2.gz	LXQHEYLQYISACZ-UHFFFAOYSA-N	-1	3	329.278	2.309	1	0		EEAFHM
C[C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C(C)(C)C)c3c2)CCN1	ZINC000103282149	219282213	/nfs/dbraw/zinc/28/22/13/219282213.db2.gz	UPPHDMZWSRDEJD-LBPRGKRZSA-N	-1	3	343.427	2.253	1	0		EEAFHM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H](C)N[C@@H](C)C3)cc21	ZINC000013649575	135701777	/nfs/dbraw/zinc/70/17/77/135701777.db2.gz	TWDFGXPYRHMQQB-PHIMTYICSA-N	-1	3	347.390	2.045	1	0		EEAFHM
O=C(Nc1ccc(F)cc1F)c1cc(=O)n(-c2ccccc2)c(=O)[n-]1	ZINC000101763659	219162366	/nfs/dbraw/zinc/16/23/66/219162366.db2.gz	ZNXXZZLXZWZWAL-UHFFFAOYSA-N	-1	3	343.289	2.056	3	0		EEAFHM
CCCCCS(=O)(=O)c1ccc(Cl)cc1[C@H]1NC(=O)[N-]C1=O	ZINC000003795879	210075366	/nfs/dbraw/zinc/07/53/66/210075366.db2.gz	KIWGOJFEYDUYQS-GFCCVEGCSA-N	-1	3	344.820	2.184	1	0		EEAFHM
CCCC[C@H](CN([O-])C=O)C(=O)[C@@H](NC(=O)c1ccncc1)C(C)C	ZINC000066111568	215014714	/nfs/dbraw/zinc/01/47/14/215014714.db2.gz	USEGJCJYCDIXNO-CVEARBPZSA-N	-1	3	349.431	2.059	1	0		EEAFHM
O=C(c1ccncc1)N1NC(c2ccco2)=C[C@]1([O-])C(F)(F)F	ZINC000102175217	219189904	/nfs/dbraw/zinc/18/99/04/219189904.db2.gz	FWESDAYQDRKVQO-ZDUSSCGKSA-N	-1	3	325.246	2.176	1	0		EEAFHM
CSCC[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100387676	574418032	/nfs/dbraw/zinc/41/80/32/574418032.db2.gz	NEIBHIXJKLPJQJ-LBPRGKRZSA-N	-1	3	335.429	2.192	1	0	endogenous,in-vitro	EEAFHM
C[C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)CCN1	ZINC000103280593	219281830	/nfs/dbraw/zinc/28/18/30/219281830.db2.gz	KXEWZCBVOPPGIB-LBPRGKRZSA-N	-1	3	341.411	2.223	1	0		EEAFHM
Cc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)[O-])cc21	ZINC000043123529	213563281	/nfs/dbraw/zinc/56/32/81/213563281.db2.gz	GBMTZHCOBLYJLK-OAHLLOKOSA-N	-1	3	337.379	2.285	1	0		EEAFHM
COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2[O-])cc1O	ZINC000169307679	533354734	/nfs/dbraw/zinc/35/47/34/533354734.db2.gz	BFSNTMJJTHEVNY-UHFFFAOYSA-N	-1	3	334.324	2.363	1	0		EEAFHM
O=c1ccc(S(=O)(=O)Cc2ccc(Br)cc2F)n[n-]1	ZINC000011536178	211220709	/nfs/dbraw/zinc/22/07/09/211220709.db2.gz	BFOKKCFOSQXHRI-UHFFFAOYSA-N	-1	3	347.165	2.058	1	0		EEAFHM
C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C(C)(C)C)c3c2)CCN1	ZINC000103282147	219282279	/nfs/dbraw/zinc/28/22/79/219282279.db2.gz	UPPHDMZWSRDEJD-GFCCVEGCSA-N	-1	3	343.427	2.253	1	0		EEAFHM
N[C@@H](CCC(=O)[O-])C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1	ZINC000072136312	216025350	/nfs/dbraw/zinc/02/53/50/216025350.db2.gz	SATJQWCPOCLCTP-NSHDSACASA-N	-1	3	349.774	2.030	1	0		EEAFHM
C[C@@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C\c2cc([O-])cc(O)c2C(=O)O1	ZINC000034649226	296264243	/nfs/dbraw/zinc/26/42/43/296264243.db2.gz	NHAQNKDEUQPSIX-FGXYAFLCSA-N	-1	3	334.368	2.118	1	0		EEAFHM
Cc1cc(CN2CC[C@@H](CNC(=O)c3ccc([O-])c(Cl)c3)C2)[nH]n1	ZINC000067642812	524703606	/nfs/dbraw/zinc/70/36/06/524703606.db2.gz	BHSDGACRERPWIU-LBPRGKRZSA-N	-1	3	348.834	2.329	1	0		EEAFHM
Cc1cc(CN2CC[C@@H](CNC(=O)c3ccc([O-])c(Cl)c3)C2)n[nH]1	ZINC000067642812	524703619	/nfs/dbraw/zinc/70/36/19/524703619.db2.gz	BHSDGACRERPWIU-LBPRGKRZSA-N	-1	3	348.834	2.329	1	0		EEAFHM
CCOC(=O)c1cc(-c2ccccc2)nc2[n-]c(=S)[nH]c(=O)c12	ZINC000028651003	212629771	/nfs/dbraw/zinc/62/97/71/212629771.db2.gz	VRMBVQCTGMANAM-UHFFFAOYSA-N	-1	3	327.365	2.451	1	0		EEAFHM
O=C(NCc1ccccc1)c1nc[n-]c1C(=O)Nc1nccs1	ZINC000036387790	213093871	/nfs/dbraw/zinc/09/38/71/213093871.db2.gz	KKDMZFJQBAPMAV-UHFFFAOYSA-N	-1	3	327.369	2.049	3	0		EEAFHM
O=C(Nc1nccs1)c1nc[n-]c1C(=O)NCc1ccccc1	ZINC000036387790	213093875	/nfs/dbraw/zinc/09/38/75/213093875.db2.gz	KKDMZFJQBAPMAV-UHFFFAOYSA-N	-1	3	327.369	2.049	3	0		EEAFHM
C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)CCN1	ZINC000103280590	219282333	/nfs/dbraw/zinc/28/23/33/219282333.db2.gz	KXEWZCBVOPPGIB-GFCCVEGCSA-N	-1	3	341.411	2.223	1	0		EEAFHM