smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCO)c1ccc(/C=C/C(=O)[O-])cc1	ZINC000044201245	344094246	/nfs/dbraw/zinc/09/42/46/344094246.db2.gz	PGHQXDRXPGXMIS-QPJJXVBHSA-N	-1	0	221.256	1.213	40	10		BDCBRM
Nc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1	ZINC000001395203	350393825	/nfs/dbraw/zinc/39/38/25/350393825.db2.gz	QEVZXOBJHGOAML-MRVPVSSYSA-N	-1	0	222.269	1.163	40	10		BDCBRM
CCOc1ccc(N(C)[C@H](C)C(=O)[O-])cc1	ZINC000259937177	322883396	/nfs/dbraw/zinc/88/33/96/322883396.db2.gz	FTMMURJMTZEOJU-SECBINFHSA-N	-1	0	223.272	1.995	40	10		BDCBRM
CCn1ccc(C[NH2+]Cc2ccccc2O)n1	ZINC000020352490	172201541	/nfs/dbraw/zinc/20/15/41/172201541.db2.gz	VSPYAWABUAZBCJ-UHFFFAOYSA-N	-1	0	231.299	1.898	40	10		BDCBRM
COc1ccc(N(C)CC(=O)[O-])c(OC)c1	ZINC000049819942	175136087	/nfs/dbraw/zinc/13/60/87/175136087.db2.gz	REDIAKVQGREKKK-UHFFFAOYSA-N	-1	0	225.244	1.225	40	10		BDCBRM
O=c1c(Cl)coc2c(O)c([O-])ccc12	ZINC000040165596	343398029	/nfs/dbraw/zinc/39/80/29/343398029.db2.gz	NCJZWIKYNIUMGU-UHFFFAOYSA-N	-1	0	212.588	1.858	40	10		BDCBRM
Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1C(C)C	ZINC000409049613	385461857	/nfs/dbraw/zinc/46/18/57/385461857.db2.gz	XGXWZFGAZBNLCF-IZZDOVSWSA-N	-1	0	247.298	1.866	40	10		BDCBRM
O=S(=O)([O-])/N=N/c1ccccc1F	ZINC000223812207	386101695	/nfs/dbraw/zinc/10/16/95/386101695.db2.gz	QUUDNNFFQFZRBH-CMDGGOBGSA-N	-1	0	204.182	1.712	40	10		BDCBRM
Nc1ccc(-n2cnc(C(=O)[O-])c2)cc1	ZINC000140479186	388405268	/nfs/dbraw/zinc/40/52/68/388405268.db2.gz	JYDTWDYHGFVGIG-UHFFFAOYSA-N	-1	0	203.201	1.153	40	10		BDCBRM
CC[C@@H]1SC(=S)N(CCCC(=O)[O-])C1=O	ZINC000004745891	171153198	/nfs/dbraw/zinc/15/31/98/171153198.db2.gz	NICVCRKHLDOJOU-LURJTMIESA-N	-1	0	247.341	1.490	40	10		BDCBRM
C[C@@H](NC(=O)/N=N/c1ccccc1)C(=O)[O-]	ZINC000004974485	525037968	/nfs/dbraw/zinc/03/79/68/525037968.db2.gz	ZJWVEQMFWYJXEH-ZROXAAKISA-N	-1	0	221.216	1.953	40	10		BDCBRM
CCCN(CC(=O)[O-])c1ccc(OC)cc1	ZINC000076611443	169098757	/nfs/dbraw/zinc/09/87/57/169098757.db2.gz	ZHCQQDGMPNNEHQ-UHFFFAOYSA-N	-1	0	223.272	1.996	40	10		BDCBRM
O=C([O-])c1cc2c([nH]1)-c1cccnc1C(=O)C2=O	ZINC000001587291	342704496	/nfs/dbraw/zinc/70/44/96/342704496.db2.gz	DNQYRUJIYVDDRZ-UHFFFAOYSA-N	-1	0	242.190	1.154	40	10		BDCBRM
Cc1cc(=O)[nH]c2sc(C(=O)[O-])c(N)c21	ZINC000005401611	342763390	/nfs/dbraw/zinc/76/33/90/342763390.db2.gz	KHPKCMCXAQURJH-UHFFFAOYSA-N	-1	0	224.241	1.178	40	10		BDCBRM
CCCC(=O)C(=O)c1ccc(O)c(C)c1[O-]	ZINC000001561428	343482397	/nfs/dbraw/zinc/48/23/97/343482397.db2.gz	UFCLJUUVSAEUKM-UHFFFAOYSA-N	-1	0	222.240	1.958	40	10		BDCBRM
CCN(c1ccc(OC)cc1)[C@@H](C)C(=O)[O-]	ZINC000224997761	345237540	/nfs/dbraw/zinc/23/75/40/345237540.db2.gz	LXDVRGOSDFULBB-VIFPVBQESA-N	-1	0	223.272	1.995	40	10		BDCBRM
COC(=O)c1sc2cnccc2c1[O-]	ZINC000071255713	384157089	/nfs/dbraw/zinc/15/70/89/384157089.db2.gz	DSPYVWHLDMBWAE-UHFFFAOYSA-N	-1	0	209.226	1.789	40	10		BDCBRM
O=C([O-])C1=CC(=NNc2nc[nH]n2)C=CC1=O	ZINC000104167662	384806722	/nfs/dbraw/zinc/80/67/22/384806722.db2.gz	RPYASWUZCFPBJY-OWBHPGMISA-N	-1	0	233.187	1.624	40	10		BDCBRM
COc1cc(CC(=S)C(=O)[O-])ccc1O	ZINC000000047620	342671314	/nfs/dbraw/zinc/67/13/14/342671314.db2.gz	LYRYUVTXTTUSSY-UHFFFAOYSA-N	-1	0	226.253	1.398	40	10		BDCBRM
COC(=O)c1scc([N+](=O)[O-])c1[O-]	ZINC000008672878	342801800	/nfs/dbraw/zinc/80/18/00/342801800.db2.gz	SWWYFSVAMWJJTO-UHFFFAOYSA-N	-1	0	203.175	1.149	40	10		BDCBRM
COc1ccc(N2CCC(C(=O)[O-])CC2)cc1	ZINC000059726345	536668615	/nfs/dbraw/zinc/66/86/15/536668615.db2.gz	KORJAGBJOHCZCU-UHFFFAOYSA-N	-1	0	235.283	1.996	40	10		BDCBRM
Cc1c(O)ccc(C(=O)C(=O)C(C)C)c1[O-]	ZINC000001563293	363318379	/nfs/dbraw/zinc/31/83/79/363318379.db2.gz	ZKOQAOHEUDWMGL-UHFFFAOYSA-N	-1	0	222.240	1.814	40	10		BDCBRM
C[C@@]1(CC(=O)[O-])[C@@H]2CC[C@@]1(C)C(=O)C2=O	ZINC000103612188	358103798	/nfs/dbraw/zinc/10/37/98/358103798.db2.gz	ONAMPECMKOSVMX-LIEZGIJOSA-N	-1	0	210.229	1.036	40	10		BDCBRM
CCOc1ccc(N(C)CC(=O)[O-])cc1	ZINC000049814483	170548655	/nfs/dbraw/zinc/54/86/55/170548655.db2.gz	ABCACYXFKFHCHX-UHFFFAOYSA-N	-1	0	209.245	1.606	40	10		BDCBRM
Nc1ccc(OCc2ncc(C(=O)[O-])cn2)cc1	ZINC000226104169	386237952	/nfs/dbraw/zinc/23/79/52/386237952.db2.gz	NWHPAPGTEJOHIJ-UHFFFAOYSA-N	-1	0	245.238	1.336	40	10		BDCBRM
COc1ccc(N2CCC[C@@H](C(=O)[O-])C2)cc1	ZINC000059726341	536674575	/nfs/dbraw/zinc/67/45/75/536674575.db2.gz	QWIPFJSFUOANAO-SNVBAGLBSA-N	-1	0	235.283	1.996	40	10		BDCBRM
CC1=C(C(=O)[O-])[C@@H](c2ccccc2O)NC(=O)N1	ZINC000100265373	168132936	/nfs/dbraw/zinc/13/29/36/168132936.db2.gz	VAXKJZKKXSLAJX-VHSXEESVSA-N	-1	0	248.238	1.318	40	10		BDCBRM
CCc1nc2c([nH]1)C(=O)c1ccccc1C2=O	ZINC000001653223	172008450	/nfs/dbraw/zinc/00/84/50/172008450.db2.gz	BDRALAFPLKRVJQ-UHFFFAOYSA-N	-1	0	226.235	1.748	40	10		BDCBRM
O=C([O-])c1ccc(Br)c(O)c1O	ZINC000040448786	526361430	/nfs/dbraw/zinc/36/14/30/526361430.db2.gz	DCHSBPLKXWBLIT-UHFFFAOYSA-N	-1	0	233.017	1.559	40	10		BDCBRM
C[C@H](NC(=O)/N=N/c1ccccc1)C(=O)[O-]	ZINC000005641239	342767433	/nfs/dbraw/zinc/76/74/33/342767433.db2.gz	ZJWVEQMFWYJXEH-ZZJWOMNOSA-N	-1	0	221.216	1.953	40	10		BDCBRM
CC=Cc1cc([O-])c(C(=O)C(=O)CC)c(=O)o1	ZINC000031167110	388382551	/nfs/dbraw/zinc/38/25/51/388382551.db2.gz	CEVGSSZDDUFFQW-HWKANZROSA-N	-1	0	236.223	1.540	40	10	biogenic,in-vitro	BDCBRM
CCC(=O)C(=O)c1ccc(O)c(C)c1[O-]	ZINC000001561427	168196562	/nfs/dbraw/zinc/19/65/62/168196562.db2.gz	MUOSUIHMKKAXNS-UHFFFAOYSA-N	-1	0	208.213	1.568	40	10		BDCBRM
COC(=O)c1sc2snnc2c1[O-]	ZINC000003844403	342737883	/nfs/dbraw/zinc/73/78/83/342737883.db2.gz	QHSBPWHYRXTSNE-UHFFFAOYSA-N	-1	0	216.243	1.245	40	10		BDCBRM
C[C@]1(CC(=O)[O-])[C@H]2CC[C@]1(C)C(=O)C2=O	ZINC000242592224	388399595	/nfs/dbraw/zinc/39/95/95/388399595.db2.gz	ONAMPECMKOSVMX-FZYJTZEISA-N	-1	0	210.229	1.036	40	10		BDCBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=N	ZINC000104882085	168135372	/nfs/dbraw/zinc/13/53/72/168135372.db2.gz	PJHNTUNSWGXBKZ-SECBINFHSA-N	-1	0	202.217	1.809	40	10		BDCBRM
CC[C@H](C(=O)[O-])N(C)c1ccc(OC)cc1	ZINC000224997701	171236905	/nfs/dbraw/zinc/23/69/05/171236905.db2.gz	AONKEZGFBSQHCV-LLVKDONJSA-N	-1	0	223.272	1.995	40	10		BDCBRM
C[C@]12CC[C@H](C(=O)C1=O)[C@]2(C)CCC(=O)[O-]	ZINC000108359655	369390446	/nfs/dbraw/zinc/39/04/46/369390446.db2.gz	HGJUJPUCZZMEQY-MKCWBWRRSA-N	-1	0	224.256	1.426	40	10		BDCBRM
Nc1nnc(-c2ccc(O)c(O)c2)s1	ZINC000045805259	384408432	/nfs/dbraw/zinc/40/84/32/384408432.db2.gz	YLRSEAOZQCCMNH-UHFFFAOYSA-N	-1	0	209.230	1.199	40	10		BDCBRM
CCCCOC(=O)c1nc[n-]c1N=NN(C)C	ZINC000018031983	384494839	/nfs/dbraw/zinc/49/48/39/384494839.db2.gz	ZPCAGCXFSKUPRF-BUHFOSPRSA-N	-1	0	239.279	1.927	40	10		BDCBRM
CC1=C(C(=O)[O-])[C@H](c2ccccc2O)NC(=O)N1	ZINC000100265370	168132981	/nfs/dbraw/zinc/13/29/81/168132981.db2.gz	VAXKJZKKXSLAJX-ZJUUUORDSA-N	-1	0	248.238	1.318	40	10		BDCBRM
O=C([O-])[C@H]1CCC[N@@H+](Cc2ccccc2O)C1	ZINC000038539478	348711913	/nfs/dbraw/zinc/71/19/13/348711913.db2.gz	VKVUEAGKYJPBOW-NSHDSACASA-N	-1	0	235.283	1.689	40	10		BDCBRM
O=C([O-])c1cc2ccccc2c(O)c1O	ZINC000001611750	363321068	/nfs/dbraw/zinc/32/10/68/363321068.db2.gz	BMHCSEJDJONPSF-UHFFFAOYSA-N	-1	0	204.181	1.949	40	10		BDCBRM
O=C([O-])c1cnn2c1[nH]c1c(c2=O)CCCC1	ZINC000105374311	182592727	/nfs/dbraw/zinc/59/27/27/182592727.db2.gz	NZEMYHNSNFQIOD-UHFFFAOYSA-N	-1	0	233.227	1.012	40	10		BDCBRM
O=C1C=CC(=[NH+][N-]c2nc[nH]n2)C([O-])=C1	ZINC000005344237	183267166	/nfs/dbraw/zinc/26/71/66/183267166.db2.gz	CJVFCRNUSLAWGY-ACCUITESSA-N	-1	0	205.177	1.631	40	10		BDCBRM
CCCCOC(=O)c1nc[n-]c1N=NN(C)C	ZINC000104088617	384796218	/nfs/dbraw/zinc/79/62/18/384796218.db2.gz	ZPCAGCXFSKUPRF-YPKPFQOOSA-N	-1	0	239.279	1.927	40	10		BDCBRM
C[C@@]1(CC(=O)[O-])[C@H]2CC[C@]1(C)C(=O)C2=O	ZINC000103612196	322911350	/nfs/dbraw/zinc/91/13/50/322911350.db2.gz	ONAMPECMKOSVMX-MQOMDTIOSA-N	-1	0	210.229	1.036	40	10		BDCBRM
CC1=C(C(=O)[O-])[C@@H](c2ccccc2O)NC(=O)N1	ZINC000100265366	168132906	/nfs/dbraw/zinc/13/29/06/168132906.db2.gz	VAXKJZKKXSLAJX-NXEZZACHSA-N	-1	0	248.238	1.318	40	10		BDCBRM
C[C@H](NC(=O)/N=N\c1ccccc1)C(=O)[O-]	ZINC000104072930	176785311	/nfs/dbraw/zinc/78/53/11/176785311.db2.gz	ZJWVEQMFWYJXEH-SCNVAVRDSA-N	-1	0	221.216	1.953	40	10		BDCBRM
CCOc1ccc(N(C)CCC(=O)[O-])cc1	ZINC000020133770	342971127	/nfs/dbraw/zinc/97/11/27/342971127.db2.gz	KINCBPPBINRRKU-UHFFFAOYSA-N	-1	0	223.272	1.996	40	10		BDCBRM
[NH3+][C@@H](CC(=O)[O-])c1cc(F)cc(F)c1[O-]	ZINC000044219929	384436412	/nfs/dbraw/zinc/43/64/12/384436412.db2.gz	JQBRAFTUXXZQOT-ZETCQYMHSA-N	-1	0	217.171	1.145	40	10		BDCBRM
COc1ccc(N(C)[C@H](C)C(=O)[O-])c(OC)c1	ZINC000260064695	384971788	/nfs/dbraw/zinc/97/17/88/384971788.db2.gz	NCILDTCPAHVANF-MRVPVSSYSA-N	-1	0	239.271	1.613	40	10		BDCBRM
CC1(C)[C@@]2(C)CC[C@]1(C(=O)[O-])C(=O)C2=O	ZINC000001811102	342712681	/nfs/dbraw/zinc/71/26/81/342712681.db2.gz	MFGSQXUNSUJWPZ-WDEREUQCSA-N	-1	0	210.229	1.036	40	10		BDCBRM
Nc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1	ZINC000001395202	350393411	/nfs/dbraw/zinc/39/34/11/350393411.db2.gz	QEVZXOBJHGOAML-QMMMGPOBSA-N	-1	0	222.269	1.163	40	10		BDCBRM
CC(=O)CC([O-])=C1C(=O)c2ccccc2C1=O	ZINC000100222694	384624339	/nfs/dbraw/zinc/62/43/39/384624339.db2.gz	YJWDIKOFEFCHJX-UHFFFAOYSA-N	-1	0	230.219	1.230	40	10		BDCBRM
CCOC(=O)c1nc[n-]c1N=NN(C)C	ZINC000101392233	170307858	/nfs/dbraw/zinc/30/78/58/170307858.db2.gz	MXJFBGXKWACYNQ-QXMHVHEDSA-N	-1	0	211.225	1.147	40	10		BDCBRM
CCn1ccc(C[NH2+]Cc2ccc(O)cc2O)n1	ZINC000020352564	172201684	/nfs/dbraw/zinc/20/16/84/172201684.db2.gz	XRQMQVLRYRIAME-UHFFFAOYSA-N	-1	0	247.298	1.604	40	10		BDCBRM
CCCC(=O)C(=O)c1ccc(O)cc1[O-]	ZINC000001563290	188274548	/nfs/dbraw/zinc/27/45/48/188274548.db2.gz	GKWJOIQVWKQGSV-UHFFFAOYSA-N	-1	0	208.213	1.650	40	10		BDCBRM
O=C([O-])C1SC=C(Br)C1=O	ZINC000084227793	359808237	/nfs/dbraw/zinc/80/82/37/359808237.db2.gz	YMLAKKSHBUZQFA-UHFFFAOYSA-N	-1	0	223.047	1.914	40	10		BDCBRM
O=Cc1coc2c(O)c([O-])ccc2c1=O	ZINC000039096511	182875437	/nfs/dbraw/zinc/87/54/37/182875437.db2.gz	ABXVVASSWHYJLR-UHFFFAOYSA-N	-1	0	206.153	1.017	40	10		BDCBRM
COCCOc1cc([O-])c(C(=O)OC)s1	ZINC000096510865	174367782	/nfs/dbraw/zinc/36/77/82/174367782.db2.gz	IOZLLUBXXMECSS-UHFFFAOYSA-N	-1	0	232.257	1.266	40	10		BDCBRM
COc1ccc(N(C)CC(=O)[O-])cc1Cl	ZINC000049821508	175136561	/nfs/dbraw/zinc/13/65/61/175136561.db2.gz	ZQOQVSUYUANFGK-UHFFFAOYSA-N	-1	0	229.663	1.869	40	10		BDCBRM
[NH3+][C@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1[O-]	ZINC000072196478	384454537	/nfs/dbraw/zinc/45/45/37/384454537.db2.gz	QVNXIXORXUHJGB-LURJTMIESA-N	-1	0	236.054	1.783	40	10		BDCBRM
O=C([O-])C1=CC(=NNc2nc[nH]n2)C=CC1=O	ZINC000017024918	342919438	/nfs/dbraw/zinc/91/94/38/342919438.db2.gz	RPYASWUZCFPBJY-WYMLVPIESA-N	-1	0	233.187	1.624	40	10		BDCBRM
Cc1ccnc2sc(C(=O)[O-])c(N)c21	ZINC000082326719	188312813	/nfs/dbraw/zinc/31/28/13/188312813.db2.gz	DGQBWNBBHSIYNF-UHFFFAOYSA-N	-1	0	208.242	1.885	40	10		BDCBRM
Nc1ccc(OCCSCC(=O)[O-])cc1	ZINC000008703261	181721473	/nfs/dbraw/zinc/72/14/73/181721473.db2.gz	KCMPHEPSQHWRBX-UHFFFAOYSA-N	-1	0	227.285	1.465	40	10		BDCBRM
COc1ccc(N(C)CCCC(=O)[O-])cc1	ZINC000049970450	175136101	/nfs/dbraw/zinc/13/61/01/175136101.db2.gz	JQTMLDHBKZWWSH-UHFFFAOYSA-N	-1	0	223.272	1.996	40	10		BDCBRM
CCOc1ccc(N(CC)CC(=O)[O-])cc1	ZINC000076611447	398243439	/nfs/dbraw/zinc/24/34/39/398243439.db2.gz	BJYAIBPMTABDNG-UHFFFAOYSA-N	-1	0	223.272	1.996	40	10		BDCBRM
COc1cc(N(C)C)ccc1/C=C/C(=O)[O-]	ZINC000044201131	344094395	/nfs/dbraw/zinc/09/43/95/344094395.db2.gz	XWSGRIMGVKUTMA-FNORWQNLSA-N	-1	0	221.256	1.859	40	10		BDCBRM
CC[C@H]1SC(=S)N(CCCC(=O)[O-])C1=O	ZINC000004745889	344156665	/nfs/dbraw/zinc/15/66/65/344156665.db2.gz	NICVCRKHLDOJOU-ZCFIWIBFSA-N	-1	0	247.341	1.490	40	10		BDCBRM
CCOC(=O)c1c(C)[n-]n2c1nc(C)cc2=O	ZINC000038701022	170288185	/nfs/dbraw/zinc/28/81/85/170288185.db2.gz	MAHGWTRTNNNKCP-UHFFFAOYSA-N	-1	0	235.243	1.228	40	10		BDCBRM
C[C@@]1(CCC(=O)[O-])[C@@H]2CC[C@@]1(C)C(=O)C2=O	ZINC000103612238	358104750	/nfs/dbraw/zinc/10/47/50/358104750.db2.gz	HGJUJPUCZZMEQY-HFKOZYHYSA-N	-1	0	224.256	1.426	40	10		BDCBRM
COc1ccc(N(C)[C@@H](C)C(=O)[O-])cc1	ZINC000082259429	175136687	/nfs/dbraw/zinc/13/66/87/175136687.db2.gz	METLAIYNPSUUOV-QMMMGPOBSA-N	-1	0	209.245	1.605	40	10		BDCBRM
Cc1[nH]nc(C(=O)OC(C)C)c1N=NN(C)C	ZINC000018030712	342930522	/nfs/dbraw/zinc/93/05/22/342930522.db2.gz	IAWKFPLTLIRJLZ-BUHFOSPRSA-N	-1	0	239.279	1.844	40	10		BDCBRM
CCOC(=O)c1nc(C)[n-]c1N=NN(C)C	ZINC000016998907	170306788	/nfs/dbraw/zinc/30/67/88/170306788.db2.gz	NUEUPPUYXCLQHE-OUKQBFOZSA-N	-1	0	225.252	1.455	40	10		BDCBRM
COc1ccc(N(C)[C@@H](C)C(=O)[O-])c(OC)c1	ZINC000222452803	175136684	/nfs/dbraw/zinc/13/66/84/175136684.db2.gz	NCILDTCPAHVANF-QMMMGPOBSA-N	-1	0	239.271	1.613	40	10		BDCBRM
C[C@@H](NC(=O)/N=N\c1ccccc1)C(=O)[O-]	ZINC000017379165	525038374	/nfs/dbraw/zinc/03/83/74/525038374.db2.gz	ZJWVEQMFWYJXEH-DXOLEKOGSA-N	-1	0	221.216	1.953	40	10		BDCBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=N	ZINC000059662798	168135375	/nfs/dbraw/zinc/13/53/75/168135375.db2.gz	PJHNTUNSWGXBKZ-VIFPVBQESA-N	-1	0	202.217	1.809	40	10		BDCBRM
CCOC(=O)c1nc(C)[n-]c1N=NN(C)C	ZINC000102995865	170306596	/nfs/dbraw/zinc/30/65/96/170306596.db2.gz	NUEUPPUYXCLQHE-SEYXRHQNSA-N	-1	0	225.252	1.455	40	10		BDCBRM
NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000001635785	342706650	/nfs/dbraw/zinc/70/66/50/342706650.db2.gz	ZJLNEJARVJZSHY-UHFFFAOYSA-N	-1	0	242.083	1.346	40	10		BDCBRM
CC1=C(C(=O)[O-])[C@H](c2ccccc2O)NC(=O)N1	ZINC000100265379	168133087	/nfs/dbraw/zinc/13/30/87/168133087.db2.gz	VAXKJZKKXSLAJX-UWVGGRQHSA-N	-1	0	248.238	1.318	40	10		BDCBRM
COc1ccc(N2CCC[C@H](C(=O)[O-])C2)cc1	ZINC000059726340	536673537	/nfs/dbraw/zinc/67/35/37/536673537.db2.gz	QWIPFJSFUOANAO-JTQLQIEISA-N	-1	0	235.283	1.996	40	10		BDCBRM
CCOc1cc([O-])c(C(=O)OC)s1	ZINC000039099181	350331478	/nfs/dbraw/zinc/33/14/78/350331478.db2.gz	PJKJLTMVBRTFIR-UHFFFAOYSA-N	-1	0	202.231	1.639	40	10		BDCBRM
CC(C)COC(=O)c1cc([O-])[nH]c(=O)c1	ZINC000008616188	384205791	/nfs/dbraw/zinc/20/57/91/384205791.db2.gz	UETCJGQDUUADPV-UHFFFAOYSA-N	-1	0	211.217	1.306	40	10		BDCBRM
CCCCN(C)N=Nc1[n-]cnc1C(=O)OC	ZINC000104062483	384796767	/nfs/dbraw/zinc/79/67/67/384796767.db2.gz	PUJZLQLEKPFMBH-YPKPFQOOSA-N	-1	0	239.279	1.927	40	10		BDCBRM
[NH3+]Cc1cc(C(=O)[O-])cc(Br)c1[O-]	ZINC000225722437	388843063	/nfs/dbraw/zinc/84/30/63/388843063.db2.gz	YRWWDFXSGHLGDW-UHFFFAOYSA-N	-1	0	246.060	1.312	40	10		BDCBRM
COc1cc2c(cc1OC)C(=C[O-])C(=O)N2	ZINC000104177905	175023658	/nfs/dbraw/zinc/02/36/58/175023658.db2.gz	XOUNQQLPICQYHG-FNORWQNLSA-N	-1	0	221.212	1.555	40	10		BDCBRM
C[C@]1(CCC(=O)[O-])[C@H]2CC[C@]1(C)C(=O)C2=O	ZINC000242498465	259325952	/nfs/dbraw/zinc/32/59/52/259325952.db2.gz	HGJUJPUCZZMEQY-CQFDHEJISA-N	-1	0	224.256	1.426	40	10		BDCBRM
O=C([O-])[C@@H]1CCC[N@@H+](Cc2ccccc2O)C1	ZINC000038539474	348711971	/nfs/dbraw/zinc/71/19/71/348711971.db2.gz	VKVUEAGKYJPBOW-LLVKDONJSA-N	-1	0	235.283	1.689	40	10		BDCBRM
COc1ccccc1N[C@H]1SC(=O)[N-]C1=O	ZINC000004063996	175339633	/nfs/dbraw/zinc/33/96/33/175339633.db2.gz	VDYJGLKBDHNTPC-VIFPVBQESA-N	-1	0	238.268	1.416	40	10		BDCBRM
CCN(CC(=O)[O-])c1ccc(OC)cc1OC	ZINC000076621170	398243960	/nfs/dbraw/zinc/24/39/60/398243960.db2.gz	CAGSYHVTWGGZLY-UHFFFAOYSA-N	-1	0	239.271	1.615	40	10		BDCBRM
CCOc1ccc(/N=N/S(=O)(=O)[O-])cc1	ZINC000018181244	342933566	/nfs/dbraw/zinc/93/35/66/342933566.db2.gz	XMGQNRYTFRFCPU-MDZDMXLPSA-N	-1	0	230.245	1.972	40	10	in-vitro	BDCBRM
[NH3+][C@H](CC(=O)[O-])c1cc(F)cc(F)c1[O-]	ZINC000044219925	384437959	/nfs/dbraw/zinc/43/79/59/384437959.db2.gz	JQBRAFTUXXZQOT-SSDOTTSWSA-N	-1	0	217.171	1.145	40	10		BDCBRM
COc1ccc(N(C)[C@H](C)C(=O)[O-])cc1	ZINC000082259430	175136095	/nfs/dbraw/zinc/13/60/95/175136095.db2.gz	METLAIYNPSUUOV-MRVPVSSYSA-N	-1	0	209.245	1.605	40	10		BDCBRM
CCn1c(C)cc(/C=C2/NC(=O)[N-]C2=O)c1C	ZINC000409040539	535963851	/nfs/dbraw/zinc/96/38/51/535963851.db2.gz	GMRPZLYQVOZLHB-UXBLZVDNSA-N	-1	0	233.271	1.305	40	10		BDCBRM
CCCCN(C)N=Nc1[n-]cnc1C(=O)OC	ZINC000018056480	342930938	/nfs/dbraw/zinc/93/09/38/342930938.db2.gz	PUJZLQLEKPFMBH-BUHFOSPRSA-N	-1	0	239.279	1.927	40	10		BDCBRM
C[C@]12CC[C@H](C(=O)C1=O)[C@]2(C)CC(=O)[O-]	ZINC000108359606	344502681	/nfs/dbraw/zinc/50/26/81/344502681.db2.gz	ONAMPECMKOSVMX-DADVEIPYSA-N	-1	0	210.229	1.036	40	10		BDCBRM
CCN(c1ccc(OC)cc1)[C@H](C)C(=O)[O-]	ZINC000260679410	323107722	/nfs/dbraw/zinc/10/77/22/323107722.db2.gz	LXDVRGOSDFULBB-SECBINFHSA-N	-1	0	223.272	1.995	40	10		BDCBRM
CC[C@@H](C(=O)[O-])N(C)c1ccc(OC)cc1	ZINC000224997653	386162957	/nfs/dbraw/zinc/16/29/57/386162957.db2.gz	AONKEZGFBSQHCV-NSHDSACASA-N	-1	0	223.272	1.995	40	10		BDCBRM
[NH3+][C@@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1[O-]	ZINC000199809691	388655052	/nfs/dbraw/zinc/65/50/52/388655052.db2.gz	QVNXIXORXUHJGB-ZCFIWIBFSA-N	-1	0	236.054	1.783	40	10		BDCBRM
CCOc1ccc(N(C)[C@@H](C)C(=O)[O-])cc1	ZINC000224998713	487605872	/nfs/dbraw/zinc/60/58/72/487605872.db2.gz	FTMMURJMTZEOJU-VIFPVBQESA-N	-1	0	223.272	1.995	40	10		BDCBRM
COc1cc2c(cc1OC)C(=C[O-])C(=O)N2	ZINC000104031983	175023283	/nfs/dbraw/zinc/02/32/83/175023283.db2.gz	XOUNQQLPICQYHG-ALCCZGGFSA-N	-1	0	221.212	1.555	40	10		BDCBRM
NC1=NC(=O)C(=Cc2ccccc2C(=O)[O-])S1	ZINC000033459888	181337895	/nfs/dbraw/zinc/33/78/95/181337895.db2.gz	OAKVNGCOFXPTSU-YVMONPNESA-N	-1	0	248.263	1.314	40	10		BDCBRM
O=C([O-])c1ccccc1N=Nc1nc[nH]n1	ZINC000006863731	342785039	/nfs/dbraw/zinc/78/50/39/342785039.db2.gz	DJRWJDVPZZIFBL-WYMLVPIESA-N	-1	0	217.188	1.918	40	10		BDCBRM
[O-]c1c(Cl)cccc1CN1CCOCC1	ZINC000031614461	343221670	/nfs/dbraw/zinc/22/16/70/343221670.db2.gz	RIYSLSMXJUWLKV-UHFFFAOYSA-N	-1	0	227.691	1.878	40	10		BDCBRM
O=c1cc(O)n(-c2ccccc2Cl)[n-]1	ZINC000072206752	385059340	/nfs/dbraw/zinc/05/93/40/385059340.db2.gz	OVRAFRIMQVPBTM-UHFFFAOYSA-N	-1	0	210.620	1.108	40	10		BDCBRM
CCn1c(C)cc(/C=C2/NC(=S)NC2=O)c1C	ZINC000409073422	385471123	/nfs/dbraw/zinc/47/11/23/385471123.db2.gz	YSNQOYMLLPZGME-UXBLZVDNSA-N	-1	0	249.339	1.470	40	10		BDCBRM
CCN(CC(=O)[O-])c1ccc(OC)cc1	ZINC000076584662	384062388	/nfs/dbraw/zinc/06/23/88/384062388.db2.gz	CFILRFLYDOWTAG-UHFFFAOYSA-N	-1	0	209.245	1.606	40	10		BDCBRM
C[C@@]1(CCC(=O)[O-])[C@H]2CC[C@]1(C)C(=O)C2=O	ZINC000103612250	322911346	/nfs/dbraw/zinc/91/13/46/322911346.db2.gz	HGJUJPUCZZMEQY-UPZJHPNMSA-N	-1	0	224.256	1.426	40	10		BDCBRM
COc1ccccc1N[C@@H]1SC(=O)[N-]C1=O	ZINC000004063997	175339073	/nfs/dbraw/zinc/33/90/73/175339073.db2.gz	VDYJGLKBDHNTPC-SECBINFHSA-N	-1	0	238.268	1.416	40	10		BDCBRM