smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)Nc1ccc([O-])c(Cl)c1	ZINC000160645314	357156865	/nfs/dbraw/zinc/15/68/65/357156865.db2.gz	CVQKXNVHDATVMR-UHFFFAOYSA-N	-1	3	236.680	0.922	10	10		BCCEHM
[O-]c1ccccc1CN1CCO[C@H](CO)C1	ZINC000134548979	183127585	/nfs/dbraw/zinc/12/75/85/183127585.db2.gz	HQMWPJHSPAETIH-NSHDSACASA-N	-1	3	223.272	0.585	10	10		BCCEHM
CN[C@@H]1CCc2c(O)c([O-])ccc2C1=O	ZINC000039096592	384103024	/nfs/dbraw/zinc/10/30/24/384103024.db2.gz	KVQODNTVZFTUMJ-MRVPVSSYSA-N	-1	3	207.229	0.815	10	10		BCCEHM
O=C1NCCC[C@@H]1NCc1cccc(F)c1[O-]	ZINC000158751794	384289949	/nfs/dbraw/zinc/28/99/49/384289949.db2.gz	KLBCLEMYAGMUHI-JTQLQIEISA-N	-1	3	238.262	0.900	10	10		BCCEHM
NC(=O)c1cc(O)c([O-])cc1Br	ZINC000575687252	384598827	/nfs/dbraw/zinc/59/88/27/384598827.db2.gz	UEAXNMKOJFVSDG-UHFFFAOYSA-N	-1	3	232.033	0.959	10	10		BCCEHM
CN1CCc2cc([C@H](N)c3nn[n-]n3)ccc21	ZINC000050287995	173171261	/nfs/dbraw/zinc/17/12/61/173171261.db2.gz	DEFHIKZJGGNHIL-JTQLQIEISA-N	-1	3	230.275	0.240	10	10		BCCEHM
CN1CCc2cc([C@H](N)c3nnn[n-]3)ccc21	ZINC000050287995	173171263	/nfs/dbraw/zinc/17/12/63/173171263.db2.gz	DEFHIKZJGGNHIL-JTQLQIEISA-N	-1	3	230.275	0.240	10	10		BCCEHM
CNC(=O)CNCc1cc(Cl)ccc1[O-]	ZINC000037224804	173277643	/nfs/dbraw/zinc/27/76/43/173277643.db2.gz	QTUYNFWPBFXFST-UHFFFAOYSA-N	-1	3	228.679	0.881	10	10		BCCEHM
COC[C@H](CO)NCc1cccc(F)c1[O-]	ZINC000234795136	386102165	/nfs/dbraw/zinc/10/21/65/386102165.db2.gz	NZBJKVTXHWUDIN-VIFPVBQESA-N	-1	3	229.251	0.628	10	10		BCCEHM
COc1c([O-])c2ccc(=O)oc2c(O)c1O	ZINC000504210274	533443493	/nfs/dbraw/zinc/44/34/93/533443493.db2.gz	WMAQKVUYHVUULI-UHFFFAOYSA-N	-1	3	224.168	0.918	10	10		BCCEHM
COc1c([O-])c(O)c2oc(=O)ccc2c1O	ZINC000504210274	533443498	/nfs/dbraw/zinc/44/34/98/533443498.db2.gz	WMAQKVUYHVUULI-UHFFFAOYSA-N	-1	3	224.168	0.918	10	10		BCCEHM
CCOC(=O)[C@@H](N)c1ccc(O)cc1[O-]	ZINC000020032413	170254769	/nfs/dbraw/zinc/25/47/69/170254769.db2.gz	FCIOGFSFAKCJET-VIFPVBQESA-N	-1	3	211.217	0.661	10	10		BCCEHM
O=C(c1cc(O)c([O-])c(O)c1)N1CCOCC1	ZINC000033852294	345812423	/nfs/dbraw/zinc/81/24/23/345812423.db2.gz	WYRHCBQBVYYPQX-UHFFFAOYSA-N	-1	3	239.227	0.276	10	10		BCCEHM
NS(=O)(=O)Nc1ccc([O-])c(Cl)c1	ZINC000167501209	346255703	/nfs/dbraw/zinc/25/57/03/346255703.db2.gz	UHLJYPNKCBDNFY-UHFFFAOYSA-N	-1	3	222.653	0.661	10	10		BCCEHM
NS(=O)(=O)Nc1ccc([O-])c(F)c1	ZINC000128766055	353304764	/nfs/dbraw/zinc/30/47/64/353304764.db2.gz	AIUCFWZSAOLTGY-UHFFFAOYSA-N	-1	3	206.198	0.147	10	10		BCCEHM
[O-]c1c(F)cccc1CN[C@@]1(CO)CCOC1	ZINC000273484645	183159702	/nfs/dbraw/zinc/15/97/02/183159702.db2.gz	LXWPZXLPOFDKHP-GFCCVEGCSA-N	-1	3	241.262	0.772	10	10		BCCEHM
CN[C@H]1CCc2cc([O-])c(O)cc2C1=O	ZINC000039096640	384104071	/nfs/dbraw/zinc/10/40/71/384104071.db2.gz	UPXUVWQMAPPLBL-QMMMGPOBSA-N	-1	3	207.229	0.815	10	10		BCCEHM
Cc1ccc(C(=O)NCC[C@@H](C)O)c([O-])c1O	ZINC000182470578	385671951	/nfs/dbraw/zinc/67/19/51/385671951.db2.gz	UENQLMFVTBIVFS-MRVPVSSYSA-N	-1	3	239.271	0.907	10	10		BCCEHM
CCOC(=O)CNCc1cccc(O)c1[O-]	ZINC000041049434	170225186	/nfs/dbraw/zinc/22/51/86/170225186.db2.gz	IKUCZVHRWVKBLC-UHFFFAOYSA-N	-1	3	225.244	0.751	10	10		BCCEHM
CCO[C@@H]1C(=O)C([O-])=C1Nc1ccccn1	ZINC000039098862	170479101	/nfs/dbraw/zinc/47/91/01/170479101.db2.gz	ZJUPNSBHXBERCQ-KWQFWETISA-N	-1	3	220.228	0.419	10	10		BCCEHM
CNC(=O)CN[C@H](C)c1ccc(F)cc1[O-]	ZINC000062745745	173278472	/nfs/dbraw/zinc/27/84/72/173278472.db2.gz	SESCBZRKOUSMOM-SSDOTTSWSA-N	-1	3	226.251	0.928	10	10		BCCEHM
COC(=O)CC(=O)c1ccc([O-])c(O)c1O	ZINC000013820399	173521431	/nfs/dbraw/zinc/52/14/31/173521431.db2.gz	WOCNMYDOWJSDSL-UHFFFAOYSA-N	-1	3	226.184	0.549	10	10		BCCEHM
C[C@]12O[C@H]1C(=O)c1c([O-])cccc1C2=O	ZINC000014490633	177485714	/nfs/dbraw/zinc/48/57/14/177485714.db2.gz	XYOABSOIKCDDDO-WDEREUQCSA-N	-1	3	204.181	0.929	10	10		BCCEHM
COC(=O)C[C@@H](NO)c1ccccc1[O-]	ZINC000308979139	342879155	/nfs/dbraw/zinc/87/91/55/342879155.db2.gz	RQBJSJFPZWHKCA-MRVPVSSYSA-N	-1	3	211.217	0.975	10	10		BCCEHM
Cc1cc(C(=O)[O-])cc([C@@H]([NH3+])CO)c1[O-]	ZINC000072198123	343068854	/nfs/dbraw/zinc/06/88/54/343068854.db2.gz	HUJNVTZVVUVCJQ-QMMMGPOBSA-N	-1	3	211.217	0.391	10	10		BCCEHM
NC[C@@H](N)c1c(F)ccc(C(=O)[O-])c1O	ZINC000072200857	343069735	/nfs/dbraw/zinc/06/97/35/343069735.db2.gz	BLSFXLJMGDDTBD-ZCFIWIBFSA-N	-1	3	214.196	0.188	10	10		BCCEHM
N[C@H]1CCCc2cc([O-])c(O)cc2C1=O	ZINC000039100401	343383527	/nfs/dbraw/zinc/38/35/27/343383527.db2.gz	VEFUMHSCSGZUMW-QMMMGPOBSA-N	-1	3	207.229	0.944	10	10		BCCEHM
COc1ccc(C[NH2+]CC(=O)[O-])c([O-])c1	ZINC000032603332	188357503	/nfs/dbraw/zinc/35/75/03/188357503.db2.gz	HQOUMSYXWCCSCN-UHFFFAOYSA-N	-1	3	211.217	0.575	10	10		BCCEHM
CS(=O)(=O)CCNCc1cccc(F)c1[O-]	ZINC000165154055	385072814	/nfs/dbraw/zinc/07/28/14/385072814.db2.gz	ZDBHXCQWJKOHGT-UHFFFAOYSA-N	-1	3	247.291	0.666	10	10		BCCEHM
CCN(CC(N)=O)Cc1cccc(F)c1[O-]	ZINC000231829973	385823963	/nfs/dbraw/zinc/82/39/63/385823963.db2.gz	MCBPXVAFFPHPEC-UHFFFAOYSA-N	-1	3	226.251	0.839	10	10		BCCEHM
Cc1cc(C(=O)[O-])cc([C@H]([NH3+])CO)c1[O-]	ZINC000072198122	343069000	/nfs/dbraw/zinc/06/90/00/343069000.db2.gz	HUJNVTZVVUVCJQ-MRVPVSSYSA-N	-1	3	211.217	0.391	10	10		BCCEHM
NC[C@H](N)c1c(F)ccc(C(=O)[O-])c1O	ZINC000072200858	343069466	/nfs/dbraw/zinc/06/94/66/343069466.db2.gz	BLSFXLJMGDDTBD-LURJTMIESA-N	-1	3	214.196	0.188	10	10		BCCEHM
Nc1cc([C@H]([NH3+])C(=O)[O-])c([O-])cc1F	ZINC000072191170	187276188	/nfs/dbraw/zinc/27/61/88/187276188.db2.gz	VQBOVCBRUNULLJ-ZETCQYMHSA-N	-1	3	200.169	0.198	10	10		BCCEHM
C[C@@H](C(N)=O)N(C)C(=O)c1cccc(O)c1[O-]	ZINC000711062401	712277197	/nfs/dbraw/zinc/27/71/97/712277197.db2.gz	NYWHVDCXTOADAL-LURJTMIESA-N	-1	3	238.243	0.044	10	10		BCCEHM
O=C1NCC[C@H]1NCc1cc(F)cc(F)c1[O-]	ZINC000708496485	712211992	/nfs/dbraw/zinc/21/19/92/712211992.db2.gz	KVTDENDJLNXYEE-SECBINFHSA-N	-1	3	242.225	0.649	10	10		BCCEHM
COC(=O)[C@@H](NO)c1ccc(C)cc1[O-]	ZINC000308765452	342870068	/nfs/dbraw/zinc/87/00/68/342870068.db2.gz	ZFPVNJKOYBQPKQ-VIFPVBQESA-N	-1	3	211.217	0.894	10	10		BCCEHM
COC(=O)C[C@H](NO)c1ccccc1[O-]	ZINC000308762812	346910467	/nfs/dbraw/zinc/91/04/67/346910467.db2.gz	RQBJSJFPZWHKCA-QMMMGPOBSA-N	-1	3	211.217	0.975	10	10		BCCEHM
N[C@@H]1CCCc2cc([O-])c(O)cc2C1=O	ZINC000039100400	343383593	/nfs/dbraw/zinc/38/35/93/343383593.db2.gz	VEFUMHSCSGZUMW-MRVPVSSYSA-N	-1	3	207.229	0.944	10	10		BCCEHM
O=C(c1ccc([O-])c(O)c1)N1CCOCC1	ZINC000045805529	343534248	/nfs/dbraw/zinc/53/42/48/343534248.db2.gz	YBXOAMQHDGQQKX-UHFFFAOYSA-N	-1	3	223.228	0.570	10	10		BCCEHM
Nc1cc(F)cc([C@H]([NH3+])C(=O)[O-])c1[O-]	ZINC000072191172	187276821	/nfs/dbraw/zinc/27/68/21/187276821.db2.gz	KAXQROUEVFANMB-LURJTMIESA-N	-1	3	200.169	0.198	10	10		BCCEHM
CCN(/C=C1\SC([N-]C(C)=O)=NC1=O)CC	ZINC000618254866	356469258	/nfs/dbraw/zinc/46/92/58/356469258.db2.gz	IIFBDVFAEBSSBT-VURMDHGXSA-N	-1	3	241.316	0.935	10	10		BCCEHM
CC(=O)CNC(=O)c1cccc(O)c1[O-]	ZINC000163265618	371962114	/nfs/dbraw/zinc/96/21/14/371962114.db2.gz	ORAONBXTNPVRAW-UHFFFAOYSA-N	-1	3	209.201	0.417	10	10		BCCEHM
[O-]c1c(F)cccc1C[NH2+]CCc1nnc[n-]1	ZINC000158780245	183254617	/nfs/dbraw/zinc/25/46/17/183254617.db2.gz	XYVXZPZZPPCGCM-UHFFFAOYSA-N	-1	3	236.250	0.982	10	10		BCCEHM
CN[C@@H]1CCc2cc([O-])c(O)cc2C1=O	ZINC000039096639	384104054	/nfs/dbraw/zinc/10/40/54/384104054.db2.gz	UPXUVWQMAPPLBL-MRVPVSSYSA-N	-1	3	207.229	0.815	10	10		BCCEHM
O=C(NCC1CC(O)C1)c1cccc(O)c1[O-]	ZINC000126630361	388698741	/nfs/dbraw/zinc/69/87/41/388698741.db2.gz	VPWOKMKJARRIEI-UHFFFAOYSA-N	-1	3	237.255	0.599	10	10		BCCEHM
CCOC(=O)CNCc1ccc(O)cc1[O-]	ZINC000037472473	170225730	/nfs/dbraw/zinc/22/57/30/170225730.db2.gz	FJYHMPIEFKORLU-UHFFFAOYSA-N	-1	3	225.244	0.751	10	10		BCCEHM
Nc1nc(-c2ccc(O)c(O)c2)cc(=O)[n-]1	ZINC000584625022	411988435	/nfs/dbraw/zinc/98/84/35/411988435.db2.gz	NQCMGPMGZOTTRQ-UHFFFAOYSA-N	-1	3	219.200	0.843	10	10		BCCEHM
CN1CCc2cc([C@@H](N)c3nn[n-]n3)ccc21	ZINC000050287997	173171929	/nfs/dbraw/zinc/17/19/29/173171929.db2.gz	DEFHIKZJGGNHIL-SNVBAGLBSA-N	-1	3	230.275	0.240	10	10		BCCEHM
CN1CCc2cc([C@@H](N)c3nnn[n-]3)ccc21	ZINC000050287997	173171932	/nfs/dbraw/zinc/17/19/32/173171932.db2.gz	DEFHIKZJGGNHIL-SNVBAGLBSA-N	-1	3	230.275	0.240	10	10		BCCEHM
CNC(=O)CN[C@@H](C)c1ccc(F)cc1[O-]	ZINC000062745744	173277258	/nfs/dbraw/zinc/27/72/58/173277258.db2.gz	SESCBZRKOUSMOM-ZETCQYMHSA-N	-1	3	226.251	0.928	10	10		BCCEHM
Cc1cc2c(cc1C)C(=O)C([O-])(O)C2=O	ZINC000212840697	344899229	/nfs/dbraw/zinc/89/92/29/344899229.db2.gz	TVTPLBGMTJMRKM-UHFFFAOYSA-N	-1	3	206.197	0.363	10	10		BCCEHM
Cc1ccnc2c1C(=O)c1ccc(=O)[n-]c1C2=O	ZINC000034564732	345832251	/nfs/dbraw/zinc/83/22/51/345832251.db2.gz	RASIEPKEKIPEOU-UHFFFAOYSA-N	-1	3	240.218	0.854	10	10		BCCEHM
CC(=O)[N-]C1=NC(=O)/C(=C/N(C)C)S1	ZINC000618254738	356469286	/nfs/dbraw/zinc/46/92/86/356469286.db2.gz	HNYHGAXLWMNFFQ-XQRVVYSFSA-N	-1	3	213.262	0.155	10	10		BCCEHM
CCO[N-]C(=O)Cc1ccc(O)c(O)c1	ZINC000675067342	538493828	/nfs/dbraw/zinc/49/38/28/538493828.db2.gz	GWZSDJWXGPQLBX-UHFFFAOYSA-N	-1	3	211.217	0.708	10	10		BCCEHM
C[C@H](C(N)=O)N(C)C(=O)c1cccc(O)c1[O-]	ZINC000711052279	712276683	/nfs/dbraw/zinc/27/66/83/712276683.db2.gz	NYWHVDCXTOADAL-ZCFIWIBFSA-N	-1	3	238.243	0.044	10	10		BCCEHM
[NH3+][C@@H](Cc1cc(O)c([O-])cc1F)C(=O)[O-]	ZINC000001482068	342701792	/nfs/dbraw/zinc/70/17/92/342701792.db2.gz	PAXWQORCRCBOCU-LURJTMIESA-N	-1	3	215.180	0.191	10	10	in-man	BCCEHM
[O-]c1ccc(F)cc1[C@@H](CCO)NO	ZINC000308379196	355383979	/nfs/dbraw/zinc/38/39/79/355383979.db2.gz	RLTWEBFPLDWVQP-MRVPVSSYSA-N	-1	3	201.197	0.934	10	10		BCCEHM
[O-]c1ccc(F)cc1[C@H](CCO)NO	ZINC000308388026	355397293	/nfs/dbraw/zinc/39/72/93/355397293.db2.gz	RLTWEBFPLDWVQP-QMMMGPOBSA-N	-1	3	201.197	0.934	10	10		BCCEHM
O=C(CNCc1cccc(F)c1[O-])NC1CC1	ZINC000158693151	384257690	/nfs/dbraw/zinc/25/76/90/384257690.db2.gz	HCUGLMPVAVJJHU-UHFFFAOYSA-N	-1	3	238.262	0.900	10	10		BCCEHM
O=C([O-])[C@H]1Cc2cc(O)c(O)cc2CN1	ZINC000014723117	384403885	/nfs/dbraw/zinc/40/38/85/384403885.db2.gz	UIPNPFUNPXYKGP-SSDOTTSWSA-N	-1	3	209.201	0.197	10	10		BCCEHM
COC[C@@H](CO)NCc1cccc(F)c1[O-]	ZINC000234872606	386110133	/nfs/dbraw/zinc/11/01/33/386110133.db2.gz	NZBJKVTXHWUDIN-SECBINFHSA-N	-1	3	229.251	0.628	10	10		BCCEHM
O=C([O-])[C@@H]1Cc2cc(O)c(O)cc2CN1	ZINC000014723115	397785143	/nfs/dbraw/zinc/78/51/43/397785143.db2.gz	UIPNPFUNPXYKGP-ZETCQYMHSA-N	-1	3	209.201	0.197	10	10		BCCEHM
COc1cc2c(c([O-])c1CO)CNC2=O	ZINC000089211043	175019397	/nfs/dbraw/zinc/01/93/97/175019397.db2.gz	FFMDQFVRYDWBHW-UHFFFAOYSA-N	-1	3	209.201	0.137	10	10		BCCEHM
[NH3+][C@H](Cc1cc(O)c([O-])cc1F)C(=O)[O-]	ZINC000006524182	342778903	/nfs/dbraw/zinc/77/89/03/342778903.db2.gz	PAXWQORCRCBOCU-ZCFIWIBFSA-N	-1	3	215.180	0.191	10	10	in-vitro	BCCEHM
Cc1cc(C(=O)[O-])cc([C@@H]([NH3+])CN)c1[O-]	ZINC000072200748	343069772	/nfs/dbraw/zinc/06/97/72/343069772.db2.gz	YWTPEFPVVDLUDN-QMMMGPOBSA-N	-1	3	210.233	0.357	10	10		BCCEHM
[O-]c1cc(O)ccc1CN1CCOCC1	ZINC000043151379	358368101	/nfs/dbraw/zinc/36/81/01/358368101.db2.gz	DDQLSHVOOCMRJV-UHFFFAOYSA-N	-1	3	209.245	0.930	10	10		BCCEHM
[O-]c1ccccc1CN1CCO[C@@H](CO)C1	ZINC000134549003	183155673	/nfs/dbraw/zinc/15/56/73/183155673.db2.gz	HQMWPJHSPAETIH-LLVKDONJSA-N	-1	3	223.272	0.585	10	10		BCCEHM
CCOC(=O)[C@H](N)c1ccc(O)cc1[O-]	ZINC000020032417	170276639	/nfs/dbraw/zinc/27/66/39/170276639.db2.gz	FCIOGFSFAKCJET-SECBINFHSA-N	-1	3	211.217	0.661	10	10		BCCEHM
Nc1nc(N)c(-c2ccc(O)c(O)c2)c(=O)[n-]1	ZINC000584623207	411971752	/nfs/dbraw/zinc/97/17/52/411971752.db2.gz	TXWDMDIPGLJRJL-UHFFFAOYSA-N	-1	3	234.215	0.425	10	10		BCCEHM
COc1cc2c(c([O-])c1O)C(=O)CN(C)C2	ZINC000039098592	175019315	/nfs/dbraw/zinc/01/93/15/175019315.db2.gz	JJGCIWQGLTUDEP-UHFFFAOYSA-N	-1	3	223.228	0.735	10	10		BCCEHM
NC(=O)CNCc1cc(Cl)ccc1[O-]	ZINC000021957939	181235592	/nfs/dbraw/zinc/23/55/92/181235592.db2.gz	LTAXWGPFTJARGB-UHFFFAOYSA-N	-1	3	214.652	0.621	10	10		BCCEHM
O=C(NCCCO)c1ccc([O-])c(O)c1	ZINC000039382075	182172071	/nfs/dbraw/zinc/17/20/71/182172071.db2.gz	OVFXWGLZXJTSFH-UHFFFAOYSA-N	-1	3	211.217	0.210	10	10		BCCEHM
CCCNC(=O)c1cc(O)c([O-])c(O)c1	ZINC000003814480	169250751	/nfs/dbraw/zinc/25/07/51/169250751.db2.gz	PBOQNHCRSUQSCP-UHFFFAOYSA-N	-1	3	211.217	0.943	10	10		BCCEHM
CN[C@H]1CCc2c(O)c([O-])ccc2C1=O	ZINC000100250597	384628416	/nfs/dbraw/zinc/62/84/16/384628416.db2.gz	KVQODNTVZFTUMJ-QMMMGPOBSA-N	-1	3	207.229	0.815	10	10		BCCEHM
CC[C@H](NC(=O)c1cccc(O)c1[O-])C(N)=O	ZINC000292311719	386823279	/nfs/dbraw/zinc/82/32/79/386823279.db2.gz	AMGDMFNKZJUNLO-ZETCQYMHSA-N	-1	3	238.243	0.092	10	10		BCCEHM
C[C@@]12O[C@@H]1C(=O)c1c([O-])cccc1C2=O	ZINC000014490631	560221945	/nfs/dbraw/zinc/22/19/45/560221945.db2.gz	XYOABSOIKCDDDO-MNOVXSKESA-N	-1	3	204.181	0.929	10	10	biogenic,in-vitro	BCCEHM
COC(=O)Cc1cc(O)c([O-])cc1F	ZINC000032181084	343230586	/nfs/dbraw/zinc/23/05/86/343230586.db2.gz	YYVBJRPVHMAROB-UHFFFAOYSA-N	-1	3	200.165	0.952	10	10		BCCEHM
O=C1CN2Cc3c([O-])c(O)ccc3NC2=N1	ZINC000039098085	343382718	/nfs/dbraw/zinc/38/27/18/343382718.db2.gz	FGDZPJAWOKWBOW-UHFFFAOYSA-N	-1	3	219.200	0.222	10	10		BCCEHM
CCO[C@H]1C(=O)C([O-])=C1Nc1cccnc1	ZINC000039098869	170504225	/nfs/dbraw/zinc/50/42/25/170504225.db2.gz	RJPYBZOVIMYWTI-GZMMTYOYSA-N	-1	3	220.228	0.419	10	10		BCCEHM
NC(=O)C1(NCc2cccc(F)c2[O-])CC1	ZINC000309604624	632579925	/nfs/dbraw/zinc/57/99/25/632579925.db2.gz	XOVIWGQWIVAMJX-UHFFFAOYSA-N	-1	3	224.235	0.639	10	10		BCCEHM
COC(=O)[C@@H](NO)c1ccc(O)cc1[O-]	ZINC000308931800	342876889	/nfs/dbraw/zinc/87/68/89/342876889.db2.gz	BTTKOVODZMSJRO-QMMMGPOBSA-N	-1	3	213.189	0.291	10	10		BCCEHM
Cc1cc(C(=O)[O-])cc([C@H]([NH3+])CN)c1[O-]	ZINC000072200747	343069704	/nfs/dbraw/zinc/06/97/04/343069704.db2.gz	YWTPEFPVVDLUDN-MRVPVSSYSA-N	-1	3	210.233	0.357	10	10		BCCEHM
CCO[C@H]1C(=O)C([O-])=C1Nc1cccnc1	ZINC000039098867	170504802	/nfs/dbraw/zinc/50/48/02/170504802.db2.gz	RJPYBZOVIMYWTI-LDYMZIIASA-N	-1	3	220.228	0.419	10	10		BCCEHM
C[C@H]1OC(=O)c2c(O)c([O-])ccc2[C@H]1O	ZINC000031161968	560090441	/nfs/dbraw/zinc/09/04/41/560090441.db2.gz	AWJLARVNMUSPPN-VHWMUFPASA-N	-1	3	210.185	0.690	10	10	biogenic,in-vitro	BCCEHM
COC(=O)[C@H](NO)c1ccc(O)cc1[O-]	ZINC000308931799	342876859	/nfs/dbraw/zinc/87/68/59/342876859.db2.gz	BTTKOVODZMSJRO-MRVPVSSYSA-N	-1	3	213.189	0.291	10	10		BCCEHM
NC[C@H](N)c1c(F)ccc([N+](=O)[O-])c1[O-]	ZINC000072200896	343069508	/nfs/dbraw/zinc/06/95/08/343069508.db2.gz	OFMQFDNUMRYDDA-YFKPBYRVSA-N	-1	3	215.184	0.398	10	10		BCCEHM
NC(=O)c1cc2cc(O)c([O-])cc2cn1	ZINC000006499802	181292501	/nfs/dbraw/zinc/29/25/01/181292501.db2.gz	BVRMGHVXNRKAIZ-UHFFFAOYSA-N	-1	3	204.185	0.745	10	10		BCCEHM
NC(=O)c1cc2cc([O-])c(O)cc2cn1	ZINC000006499802	181292502	/nfs/dbraw/zinc/29/25/02/181292502.db2.gz	BVRMGHVXNRKAIZ-UHFFFAOYSA-N	-1	3	204.185	0.745	10	10		BCCEHM
[O-]c1c(F)cccc1CN[C@]1(CO)CCOC1	ZINC000273484646	183133598	/nfs/dbraw/zinc/13/35/98/183133598.db2.gz	LXWPZXLPOFDKHP-LBPRGKRZSA-N	-1	3	241.262	0.772	10	10		BCCEHM
CN(CC(N)=O)Cc1cccc(F)c1[O-]	ZINC000165413822	388252364	/nfs/dbraw/zinc/25/23/64/388252364.db2.gz	BIAJBRPPOOGVOK-UHFFFAOYSA-N	-1	3	212.224	0.448	10	10		BCCEHM
CCOC([O-])=NC(=O)COc1ccc(N)cc1	ZINC000038055474	170240982	/nfs/dbraw/zinc/24/09/82/170240982.db2.gz	REQOEIHHTSSOFS-UHFFFAOYSA-N	-1	3	238.243	0.920	10	10		BCCEHM
CCOC(=O)[N-]C(=O)COc1ccc(N)cc1	ZINC000038055474	170240984	/nfs/dbraw/zinc/24/09/84/170240984.db2.gz	REQOEIHHTSSOFS-UHFFFAOYSA-N	-1	3	238.243	0.920	10	10		BCCEHM
CNC(=O)[C@H](C)NCc1cccc(F)c1[O-]	ZINC000165156914	173302825	/nfs/dbraw/zinc/30/28/25/173302825.db2.gz	CAERJXPDYSTLAZ-ZETCQYMHSA-N	-1	3	226.251	0.755	10	10		BCCEHM
CNCc1nc(-c2ccc([O-])c(O)c2)no1	ZINC000083019135	173395796	/nfs/dbraw/zinc/39/57/96/173395796.db2.gz	FSRNIXJVWPXMCR-UHFFFAOYSA-N	-1	3	221.216	0.867	10	10		BCCEHM
CN(C)S(=O)(=O)c1ccc([O-])c(O)c1	ZINC000034133724	345817957	/nfs/dbraw/zinc/81/79/57/345817957.db2.gz	WFKHPHJLOOFARO-UHFFFAOYSA-N	-1	3	217.246	0.348	10	10		BCCEHM
CN(C)S(=O)(=O)c1ccc(O)c([O-])c1	ZINC000034133724	345817961	/nfs/dbraw/zinc/81/79/61/345817961.db2.gz	WFKHPHJLOOFARO-UHFFFAOYSA-N	-1	3	217.246	0.348	10	10		BCCEHM
O=c1[n-]cncc1-c1ccc(O)c(O)c1	ZINC000039096356	182981217	/nfs/dbraw/zinc/98/12/17/182981217.db2.gz	AZZWOYQCSJEVAB-UHFFFAOYSA-N	-1	3	204.185	0.848	10	10		BCCEHM
COC(=O)[C@H](NO)c1cc(F)ccc1[O-]	ZINC000308760357	342867545	/nfs/dbraw/zinc/86/75/45/342867545.db2.gz	JRGJDYKTXDBFKB-MRVPVSSYSA-N	-1	3	215.180	0.724	10	10		BCCEHM
O=C([O-])C[C@@H]1NCCc2cc(O)c(O)cc21	ZINC000039100416	182480477	/nfs/dbraw/zinc/48/04/77/182480477.db2.gz	HOSGFTRPZWFLNE-QMMMGPOBSA-N	-1	3	223.228	0.759	10	10		BCCEHM
CC[C@@]1(c2ccccc2O)NC(=O)[N-]C1=O	ZINC000033868713	171215666	/nfs/dbraw/zinc/21/56/66/171215666.db2.gz	GAMWAHMVIILRNU-NSHDSACASA-N	-1	3	220.228	0.837	10	10		BCCEHM
CN(C)C(=O)CNCc1cccc(F)c1[O-]	ZINC000165149098	172369550	/nfs/dbraw/zinc/36/95/50/172369550.db2.gz	DKRNXHUPMUCWBB-UHFFFAOYSA-N	-1	3	226.251	0.709	10	10		BCCEHM
CN(C)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1	ZINC000037902532	172561016	/nfs/dbraw/zinc/56/10/16/172561016.db2.gz	MKZWRJCEADGBDO-LBPRGKRZSA-N	-1	3	233.271	0.807	10	10		BCCEHM
COC(=O)[C@@H](NO)c1cc(F)ccc1[O-]	ZINC000308760359	342867659	/nfs/dbraw/zinc/86/76/59/342867659.db2.gz	JRGJDYKTXDBFKB-QMMMGPOBSA-N	-1	3	215.180	0.724	10	10		BCCEHM
NC[C@@H](N)c1c(F)ccc([N+](=O)[O-])c1[O-]	ZINC000072200895	343069481	/nfs/dbraw/zinc/06/94/81/343069481.db2.gz	OFMQFDNUMRYDDA-RXMQYKEDSA-N	-1	3	215.184	0.398	10	10		BCCEHM
CC(=O)[N-]C1=NC(=O)C(=CNC2CC2)S1	ZINC000618255218	356469019	/nfs/dbraw/zinc/46/90/19/356469019.db2.gz	RXQRJUPWZWLRPN-DAXSKMNVSA-N	-1	3	225.273	0.345	10	10		BCCEHM
O=C(Nc1ncccn1)c1ccc(O)c(O)c1[O-]	ZINC000039073020	384101565	/nfs/dbraw/zinc/10/15/65/384101565.db2.gz	WOHLDRURXBIERL-UHFFFAOYSA-N	-1	3	247.210	0.846	10	10		BCCEHM
CN(C)CC(=O)c1ccc([O-])c(O)c1O	ZINC000039100402	384103703	/nfs/dbraw/zinc/10/37/03/384103703.db2.gz	AMUNRMXKGBKXJR-UHFFFAOYSA-N	-1	3	211.217	0.548	10	10		BCCEHM
O=C([O-])COc1ccc(N2CCNCC2)cc1	ZINC000026440077	132333592	/nfs/dbraw/zinc/33/35/92/132333592.db2.gz	ZYNBUHSAMATDSK-UHFFFAOYSA-N	-1	3	236.271	0.560	10	10		BCCEHM
Cc1ccc(C(=O)NCC[C@H](C)O)c([O-])c1O	ZINC000182470597	397861832	/nfs/dbraw/zinc/86/18/32/397861832.db2.gz	UENQLMFVTBIVFS-QMMMGPOBSA-N	-1	3	239.271	0.907	10	10		BCCEHM
CCOC(=O)c1cc(F)c([O-])[nH]c1=O	ZINC000075601779	170292106	/nfs/dbraw/zinc/29/21/06/170292106.db2.gz	AQZBIKIXQXSSFU-UHFFFAOYSA-N	-1	3	201.153	0.809	10	10		BCCEHM
CCOC(=O)c1cc(F)c(=O)[nH]c1[O-]	ZINC000075601779	170292107	/nfs/dbraw/zinc/29/21/07/170292107.db2.gz	AQZBIKIXQXSSFU-UHFFFAOYSA-N	-1	3	201.153	0.809	10	10		BCCEHM
CN1CCc2cc(CNCc3nn[n-]n3)ccc21	ZINC000050286936	173170293	/nfs/dbraw/zinc/17/02/93/173170293.db2.gz	JVCZJBHAYFLNOX-UHFFFAOYSA-N	-1	3	244.302	0.482	10	10		BCCEHM