smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@H]1CCCN(Cc2cccc(Cl)c2[O-])C1	ZINC000179643808	368346826	/nfs/dbraw/zinc/34/68/26/368346826.db2.gz	LWLDCHSRYOGSDJ-LLVKDONJSA-N	-1	3	283.755	2.431	10	10		CECEHM
N[C@H](CF)c1c([O-])c(Br)ccc1F	ZINC000306852768	394519196	/nfs/dbraw/zinc/51/91/96/394519196.db2.gz	SGWDAYCQDYMLFY-ZCFIWIBFSA-N	-1	3	252.058	2.263	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2[C@H](C)COC[C@@H]2C)c1[O-]	ZINC000079443709	518287757	/nfs/dbraw/zinc/28/77/57/518287757.db2.gz	FXYZEINEVOYYTR-AOOOYVTPSA-N	-1	3	281.327	2.343	10	10		CECEHM
COCCN1CCN(Cc2cccc(Cl)c2[O-])C[C@H]1C	ZINC000180086330	368366412	/nfs/dbraw/zinc/36/64/12/368366412.db2.gz	BSHOOIXGRCQTEV-GFCCVEGCSA-N	-1	3	298.814	2.198	10	10		CECEHM
CCOC(=O)[C@@H](C)N[C@H](CC)c1ccccc1[O-]	ZINC000049368312	521029339	/nfs/dbraw/zinc/02/93/39/521029339.db2.gz	IGUQKAGGNXUOPQ-ZYHUDNBSSA-N	-1	3	251.326	2.385	10	10		CECEHM
CCOC(=O)[C@H](C)N[C@H](C)c1ccc(C)cc1[O-]	ZINC000049370433	521212577	/nfs/dbraw/zinc/21/25/77/521212577.db2.gz	CAAFAAGYSBXPEA-MNOVXSKESA-N	-1	3	251.326	2.303	10	10		CECEHM
[O-]c1cc(Br)cc(OC(F)F)c1O	ZINC000575680089	366325785	/nfs/dbraw/zinc/32/57/85/366325785.db2.gz	HSFIFLIZNUXAIQ-UHFFFAOYSA-N	-1	3	255.014	2.462	10	10		CECEHM
Cc1ccc2c(c1O)C(=O)c1c([O-])cccc1C2=O	ZINC000013334406	361425852	/nfs/dbraw/zinc/42/58/52/361425852.db2.gz	OGURMTXRUQGVMS-UHFFFAOYSA-N	-1	3	254.241	2.182	10	10	biogenic,in-vitro	CECEHM
CCOC(=O)[C@@H](C)N[C@@H](C)c1ccc(C)cc1[O-]	ZINC000049370426	521025291	/nfs/dbraw/zinc/02/52/91/521025291.db2.gz	CAAFAAGYSBXPEA-WDEREUQCSA-N	-1	3	251.326	2.303	10	10		CECEHM
COc1cccc2c1C(=O)c1c([O-])cc(C)c(O)c1C2=O	ZINC000014814383	361459821	/nfs/dbraw/zinc/45/98/21/361459821.db2.gz	YTYGCAMPADDVCW-UHFFFAOYSA-N	-1	3	284.267	2.190	10	10		CECEHM
C[C@@H]1CC(CNC(=O)c2cccc(O)c2[O-])C[C@@H](C)O1	ZINC000281586388	375388475	/nfs/dbraw/zinc/38/84/75/375388475.db2.gz	MKXDZIIFDKFGBB-NXEZZACHSA-N	-1	3	279.336	2.031	10	10		CECEHM
C[C@@H](N[C@H]1CCCn2ncnc21)c1ccc(F)cc1[O-]	ZINC000185662713	262064699	/nfs/dbraw/zinc/06/46/99/262064699.db2.gz	RKDVTOLVZTYJPZ-SKDRFNHKSA-N	-1	3	276.315	2.309	10	10		CECEHM
C[C@H](NCc1cccc(F)c1[O-])c1nnc2ccccn21	ZINC000164961916	639409032	/nfs/dbraw/zinc/40/90/32/639409032.db2.gz	JAHHYJZAFFXLEU-JTQLQIEISA-N	-1	3	286.310	2.425	10	10		CECEHM
Cc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccccc1[O-]	ZINC000183615658	395260986	/nfs/dbraw/zinc/26/09/86/395260986.db2.gz	NZOFSCPGLUXIIV-ZWNOBZJWSA-N	-1	3	272.352	2.478	10	10		CECEHM
C[C@H](N[C@H]1CCCn2ncnc21)c1ccc(F)cc1[O-]	ZINC000185662695	262065529	/nfs/dbraw/zinc/06/55/29/262065529.db2.gz	RKDVTOLVZTYJPZ-CABZTGNLSA-N	-1	3	276.315	2.309	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2CCC[C@@H](O)[C@@H]2C)c1[O-]	ZINC000296260171	327093756	/nfs/dbraw/zinc/09/37/56/327093756.db2.gz	OBMZPLKYTFYXFN-LKFCYVNXSA-N	-1	3	281.327	2.079	10	10		CECEHM
[O-]c1c(F)cccc1CNc1ccc(-n2cnnn2)cc1	ZINC000164932819	639406872	/nfs/dbraw/zinc/40/68/72/639406872.db2.gz	JPVCLBOWHCUKRU-UHFFFAOYSA-N	-1	3	285.282	2.119	10	10		CECEHM
O=c1[nH]cc(-c2ccc(O)c(O)c2)c2c([O-])cccc12	ZINC000090711574	180028418	/nfs/dbraw/zinc/02/84/18/180028418.db2.gz	CLODYJPGYBMDGR-UHFFFAOYSA-N	-1	3	269.256	2.312	10	10		CECEHM
[O-]c1ccc(Cl)cc1CN1CCC[C@H](n2cncn2)C1	ZINC000119504755	365282689	/nfs/dbraw/zinc/28/26/89/365282689.db2.gz	ASTZRKUCLICFON-ZDUSSCGKSA-N	-1	3	292.770	2.474	10	10		CECEHM
O=C1c2c([O-])ccc(O)c2C(=O)c2c(F)ccc(F)c21	ZINC000065740254	285014079	/nfs/dbraw/zinc/01/40/79/285014079.db2.gz	KHRGWLXZUCITCL-UHFFFAOYSA-N	-1	3	276.194	2.151	10	10	in-vitro	CECEHM
COC(=O)[C@H]1CCCN1Cc1cc(Cl)cc(OC)c1[O-]	ZINC000184677112	262025909	/nfs/dbraw/zinc/02/59/09/262025909.db2.gz	ICSANPPJAMARJO-LLVKDONJSA-N	-1	3	299.754	2.192	10	10		CECEHM
COc1cc(Cl)cc(C[N@@H+]2CCCC[C@H]2C(=O)[O-])c1[O-]	ZINC000229118109	639677533	/nfs/dbraw/zinc/67/75/33/639677533.db2.gz	JUOJMEACYUMHIL-NSHDSACASA-N	-1	3	299.754	2.493	10	10		CECEHM
COc1cc(Cl)cc(C[N@H+]2CCCC[C@H]2C(=O)[O-])c1[O-]	ZINC000229118109	639677534	/nfs/dbraw/zinc/67/75/34/639677534.db2.gz	JUOJMEACYUMHIL-NSHDSACASA-N	-1	3	299.754	2.493	10	10		CECEHM
O=C([O-])[C@@H]([NH2+]Cc1cccc(O)c1[O-])c1ccccc1	ZINC000050510230	362422399	/nfs/dbraw/zinc/42/23/99/362422399.db2.gz	WWZCMUUIEPMTIK-ZDUSSCGKSA-N	-1	3	273.288	2.013	10	10		CECEHM
COc1c(C)cc2c(c1OC)C(=O)c1c([O-])cccc1C2=O	ZINC000014814128	361459844	/nfs/dbraw/zinc/45/98/44/361459844.db2.gz	LPMLREFNXDLTSN-UHFFFAOYSA-N	-1	3	298.294	2.493	10	10	biogenic,in-vitro	CECEHM
N[C@H](CF)c1cc(F)cc(Br)c1[O-]	ZINC000307176167	344720859	/nfs/dbraw/zinc/72/08/59/344720859.db2.gz	XRWCCNKCEZHXLS-SSDOTTSWSA-N	-1	3	252.058	2.263	10	10		CECEHM
COCOc1cc2c(c([O-])c1CC=C(C)C)CNC2=O	ZINC000089211063	363948373	/nfs/dbraw/zinc/94/83/73/363948373.db2.gz	TWIKSSNSQPEFLO-UHFFFAOYSA-N	-1	3	277.320	2.127	10	10		CECEHM
CC(=O)[N-]C1=NC(=O)C(=CNc2ccccc2C)S1	ZINC000618255146	348907813	/nfs/dbraw/zinc/90/78/13/348907813.db2.gz	PFDVBIUYNWNNDQ-XFFZJAGNSA-N	-1	3	275.333	2.014	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2C[C@@H](C)O[C@H](C)C2)c1[O-]	ZINC000037322602	260089385	/nfs/dbraw/zinc/08/93/85/260089385.db2.gz	BGPVGPVXGAOJNE-NXEZZACHSA-N	-1	3	281.327	2.343	10	10		CECEHM
C[C@@H](N[C@@H]1CCCn2ncnc21)c1cc(F)ccc1[O-]	ZINC000185663543	262064521	/nfs/dbraw/zinc/06/45/21/262064521.db2.gz	WXKBTIPVMGUCBU-BXKDBHETSA-N	-1	3	276.315	2.309	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2[C@@H](C)COC[C@@H]2C)c1[O-]	ZINC000079443711	277106002	/nfs/dbraw/zinc/10/60/02/277106002.db2.gz	FXYZEINEVOYYTR-UWVGGRQHSA-N	-1	3	281.327	2.343	10	10		CECEHM
O=c1c(O)ccc2cc3n(cc1-2)CCc1cc([O-])c(O)cc1-3	ZINC000004654676	285391041	/nfs/dbraw/zinc/39/10/41/285391041.db2.gz	DAHMYCXNJSCLGA-UHFFFAOYSA-O	-1	3	296.302	2.173	10	10	in-vitro	CECEHM
[O-]c1c(Cl)cccc1CN1CCC[C@@H](n2cncn2)C1	ZINC000180067114	368366960	/nfs/dbraw/zinc/36/69/60/368366960.db2.gz	JRPWTFSYDNIDGD-GFCCVEGCSA-N	-1	3	292.770	2.474	10	10		CECEHM
N[C@@H](CF)c1ccc(F)c(Br)c1[O-]	ZINC000306794019	394517778	/nfs/dbraw/zinc/51/77/78/394517778.db2.gz	HFUMEYPNSHKNKN-LURJTMIESA-N	-1	3	252.058	2.263	10	10		CECEHM
O=C([O-])[C@H]([NH2+]Cc1cccc(O)c1[O-])c1ccccc1	ZINC000050510232	362422331	/nfs/dbraw/zinc/42/23/31/362422331.db2.gz	WWZCMUUIEPMTIK-CYBMUJFWSA-N	-1	3	273.288	2.013	10	10		CECEHM
CC(=O)[N-]C1=NC(=O)C(=CNc2ccc(C)cc2)S1	ZINC000618254930	348907918	/nfs/dbraw/zinc/90/79/18/348907918.db2.gz	KDUSDSMBKYKERI-XFFZJAGNSA-N	-1	3	275.333	2.014	10	10		CECEHM
COCCN1CCN(Cc2cccc(Cl)c2[O-])C[C@@H]1C	ZINC000180086345	368366881	/nfs/dbraw/zinc/36/68/81/368366881.db2.gz	BSHOOIXGRCQTEV-LBPRGKRZSA-N	-1	3	298.814	2.198	10	10		CECEHM
Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccccc1[O-]	ZINC000183615621	395260713	/nfs/dbraw/zinc/26/07/13/395260713.db2.gz	NZOFSCPGLUXIIV-GXFFZTMASA-N	-1	3	272.352	2.478	10	10		CECEHM
COc1cccc2c1C(=N)c1c([O-])ccc(O)c1C2=O	ZINC000584640709	344972161	/nfs/dbraw/zinc/97/21/61/344972161.db2.gz	QXZMQJUZEHYOGZ-UHFFFAOYSA-N	-1	3	269.256	2.067	10	10		CECEHM
CC[C@@H](C)N1CCN(Cc2cccc(F)c2[O-])CC1	ZINC000160229004	366983683	/nfs/dbraw/zinc/98/36/83/366983683.db2.gz	RQZMBDXFAIWOFC-GFCCVEGCSA-N	-1	3	266.360	2.447	10	10		CECEHM
Cc1ccc([C@@H](C)N[C@@H]2CCCn3ncnc32)c([O-])c1	ZINC000185663082	262064999	/nfs/dbraw/zinc/06/49/99/262064999.db2.gz	OUQBVLCMUJVEIL-DGCLKSJQSA-N	-1	3	272.352	2.478	10	10		CECEHM
COc1cc(Cl)cc(C[N@@H+]2CCCC[C@@H]2C(=O)[O-])c1[O-]	ZINC000229118094	639677437	/nfs/dbraw/zinc/67/74/37/639677437.db2.gz	JUOJMEACYUMHIL-LLVKDONJSA-N	-1	3	299.754	2.493	10	10		CECEHM
COc1cc(Cl)cc(C[N@H+]2CCCC[C@@H]2C(=O)[O-])c1[O-]	ZINC000229118094	639677438	/nfs/dbraw/zinc/67/74/38/639677438.db2.gz	JUOJMEACYUMHIL-LLVKDONJSA-N	-1	3	299.754	2.493	10	10		CECEHM
CCCC(=O)N[C@@H]1CCCN(Cc2cc(F)ccc2[O-])C1	ZINC000180017577	368363153	/nfs/dbraw/zinc/36/31/53/368363153.db2.gz	JVDDQRULUVTQLB-CQSZACIVSA-N	-1	3	294.370	2.412	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2[C@H](C)COC[C@H]2C)c1[O-]	ZINC000079443713	277106033	/nfs/dbraw/zinc/10/60/33/277106033.db2.gz	FXYZEINEVOYYTR-NXEZZACHSA-N	-1	3	281.327	2.343	10	10		CECEHM
CCOC(=O)[C@@H](C)N[C@H](C)c1ccc(C)cc1[O-]	ZINC000049370431	521029522	/nfs/dbraw/zinc/02/95/22/521029522.db2.gz	CAAFAAGYSBXPEA-GHMZBOCLSA-N	-1	3	251.326	2.303	10	10		CECEHM
COc1c(C)cc2c(c1[O-])C(=O)c1ccccc1C2=O	ZINC000013334362	277361988	/nfs/dbraw/zinc/36/19/88/277361988.db2.gz	ZBKOHWLGXDAPHN-UHFFFAOYSA-N	-1	3	268.268	2.485	10	10		CECEHM
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])c(O)c(O)c21	ZINC000006093206	361334721	/nfs/dbraw/zinc/33/47/21/361334721.db2.gz	NPLTVGMLNDMOQE-NSHDSACASA-N	-1	3	288.255	2.216	10	10	in-vitro	CECEHM
O=C(COc1ccccc1F)c1ccc([O-])c(O)c1O	ZINC000026770358	361644449	/nfs/dbraw/zinc/64/44/49/361644449.db2.gz	CSDGDCIGKSFQIH-UHFFFAOYSA-N	-1	3	278.235	2.204	10	10		CECEHM
COc1cc([O-])c2c(c1)C(=O)c1cc(C)ccc1C2=O	ZINC000006071311	170173991	/nfs/dbraw/zinc/17/39/91/170173991.db2.gz	IBTIVMOKTOHUFA-UHFFFAOYSA-N	-1	3	268.268	2.485	10	10		CECEHM
O=C([O-])C1CCC(C[NH2+]Cc2ccccc2[O-])CC1	ZINC000034595573	171845210	/nfs/dbraw/zinc/84/52/10/171845210.db2.gz	LXHQZWPYRPIQFR-UHFFFAOYSA-N	-1	3	263.337	2.373	10	10		CECEHM
COc1cc(OC)c2c(c1)C(=O)c1cccc([O-])c1C2=O	ZINC000005812873	343355433	/nfs/dbraw/zinc/35/54/33/343355433.db2.gz	MCHNUYTWURIGNT-UHFFFAOYSA-N	-1	3	284.267	2.185	10	10		CECEHM
N[C@H](CF)c1ccc(F)c(Br)c1[O-]	ZINC000306940488	344718970	/nfs/dbraw/zinc/71/89/70/344718970.db2.gz	HFUMEYPNSHKNKN-ZCFIWIBFSA-N	-1	3	252.058	2.263	10	10		CECEHM
CCCN(Cc1nnc(CC)n1C)Cc1ccccc1[O-]	ZINC000170779128	367413728	/nfs/dbraw/zinc/41/37/28/367413728.db2.gz	FVUZPMRTFUAZJI-UHFFFAOYSA-N	-1	3	288.395	2.495	10	10		CECEHM
CCC1C(=O)c2cc(OCC(=O)[O-])c(C)c(C)c2C1=O	ZINC000049760051	394552773	/nfs/dbraw/zinc/55/27/73/394552773.db2.gz	QVKIGSUPXFJRIV-SECBINFHSA-N	-1	3	276.288	2.172	10	10		CECEHM
COc1cc(OC)c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O	ZINC000005812875	170142348	/nfs/dbraw/zinc/14/23/48/170142348.db2.gz	QJKZQZYKOMVBQO-UHFFFAOYSA-N	-1	3	298.294	2.493	10	10		CECEHM
CCOc1cccc(C[N@H+](CC)CCC(=O)[O-])c1[O-]	ZINC000077253450	177241452	/nfs/dbraw/zinc/24/14/52/177241452.db2.gz	ZSOJBKKMLAJYKW-UHFFFAOYSA-N	-1	3	267.325	2.088	10	10		CECEHM
CCOc1cccc(C[N@@H+](CC)CCC(=O)[O-])c1[O-]	ZINC000077253450	177241453	/nfs/dbraw/zinc/24/14/53/177241453.db2.gz	ZSOJBKKMLAJYKW-UHFFFAOYSA-N	-1	3	267.325	2.088	10	10		CECEHM
NC(=O)c1cccc(NCc2cccc(F)c2[O-])c1	ZINC000083433822	642069374	/nfs/dbraw/zinc/06/93/74/642069374.db2.gz	FONXPBXJBULIPI-UHFFFAOYSA-N	-1	3	260.268	2.242	10	10		CECEHM
Cc1c([O-])c(O)cc2c1C(=O)c1ccccc1C2=O	ZINC000021988816	394473951	/nfs/dbraw/zinc/47/39/51/394473951.db2.gz	ZYWJMFALERBARD-UHFFFAOYSA-N	-1	3	254.241	2.182	10	10		CECEHM
Cc1ccc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)c([O-])c1O	ZINC000177673896	395154494	/nfs/dbraw/zinc/15/44/94/395154494.db2.gz	GEHUNJCQSXUQQF-CHWSQXEVSA-N	-1	3	291.347	2.190	10	10		CECEHM
Cc1ccc(C(=O)N[C@H]2COc3ccccc32)c([O-])c1O	ZINC000179462411	329208789	/nfs/dbraw/zinc/20/87/89/329208789.db2.gz	RSMKXAZPOGAOFR-LBPRGKRZSA-N	-1	3	285.299	2.270	10	10		CECEHM
C[C@@H](N[C@@H]1CCCn2ncnc21)c1ccccc1[O-]	ZINC000183547398	395259767	/nfs/dbraw/zinc/25/97/67/395259767.db2.gz	UBWJFCORVGWLIG-ZYHUDNBSSA-N	-1	3	258.325	2.169	10	10		CECEHM
Cc1nccc(CNCc2cc(Cl)ccc2[O-])n1	ZINC000038037439	174037342	/nfs/dbraw/zinc/03/73/42/174037342.db2.gz	YADLMDFDLMDOEO-UHFFFAOYSA-N	-1	3	263.728	2.434	10	10		CECEHM
C[C@H](N[C@H]1CCCn2ncnc21)c1cc(F)ccc1[O-]	ZINC000185663565	262064839	/nfs/dbraw/zinc/06/48/39/262064839.db2.gz	WXKBTIPVMGUCBU-CABZTGNLSA-N	-1	3	276.315	2.309	10	10		CECEHM
Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccccc1N	ZINC000006859118	170250589	/nfs/dbraw/zinc/25/05/89/170250589.db2.gz	OQGUYNPWQOMXBL-UHFFFAOYSA-N	-1	3	278.333	2.084	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2C[C@H](C)O[C@@H](C)C2)c1[O-]	ZINC000037322600	260089175	/nfs/dbraw/zinc/08/91/75/260089175.db2.gz	BGPVGPVXGAOJNE-UWVGGRQHSA-N	-1	3	281.327	2.343	10	10		CECEHM
Cc1cnc(CN[C@H](C)c2ccc(F)cc2[O-])cn1	ZINC000062748504	526044818	/nfs/dbraw/zinc/04/48/18/526044818.db2.gz	UDAMNCHCMYHOCO-SNVBAGLBSA-N	-1	3	261.300	2.481	10	10		CECEHM
Cc1noc(C)c1CNCc1cccc(F)c1[O-]	ZINC000158806368	625037759	/nfs/dbraw/zinc/03/77/59/625037759.db2.gz	GZGOCZVCKSRFCT-UHFFFAOYSA-N	-1	3	250.273	2.426	10	10		CECEHM
CC[C@H](C)N1CCN(Cc2cccc(F)c2[O-])CC1	ZINC000160229135	366983804	/nfs/dbraw/zinc/98/38/04/366983804.db2.gz	RQZMBDXFAIWOFC-LBPRGKRZSA-N	-1	3	266.360	2.447	10	10		CECEHM
Cc1nn(C)c(C)c1CNCc1cccc(F)c1[O-]	ZINC000158805942	395054542	/nfs/dbraw/zinc/05/45/42/395054542.db2.gz	WXZVAGFVLNCVQI-UHFFFAOYSA-N	-1	3	263.316	2.171	10	10		CECEHM
Cc1ccc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)c([O-])c1O	ZINC000177673868	395154451	/nfs/dbraw/zinc/15/44/51/395154451.db2.gz	GEHUNJCQSXUQQF-QWHCGFSZSA-N	-1	3	291.347	2.190	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2CCN3CCC[C@@H]3C2)c1[O-]	ZINC000094351187	518283909	/nfs/dbraw/zinc/28/39/09/518283909.db2.gz	CASZLNMEKOHVOE-CQSZACIVSA-N	-1	3	292.354	2.014	10	10		CECEHM
O=C1C[C@H](c2ccc(O)cc2)Oc2cc([O-])c(O)c(O)c21	ZINC000002556383	290848503	/nfs/dbraw/zinc/84/85/03/290848503.db2.gz	NPLTVGMLNDMOQE-LLVKDONJSA-N	-1	3	288.255	2.216	10	10	biogenic,in-vitro	CECEHM
C[C@H](NCc1nnc2ccccn21)c1ccccc1[O-]	ZINC000020185429	171049074	/nfs/dbraw/zinc/04/90/74/171049074.db2.gz	FMVZZTQJCZVFCV-NSHDSACASA-N	-1	3	268.320	2.286	10	10		CECEHM
COc1c(C)cc2c(c1O)C(=O)c1c([O-])cccc1C2=O	ZINC000014814116	286181101	/nfs/dbraw/zinc/18/11/01/286181101.db2.gz	BLMAIJHWIJUATI-UHFFFAOYSA-N	-1	3	284.267	2.190	10	10		CECEHM
Cc1csc(CNCc2ccc(O)cc2[O-])n1	ZINC000038090722	174103727	/nfs/dbraw/zinc/10/37/27/174103727.db2.gz	SKCBNPSMDCYZBN-UHFFFAOYSA-N	-1	3	250.323	2.153	10	10		CECEHM
CCC[C@@H]([NH2+]Cc1cccc(OCC)c1[O-])C(=O)[O-]	ZINC000075436134	176708378	/nfs/dbraw/zinc/70/83/78/176708378.db2.gz	LSPVGAUUQPSIGP-LLVKDONJSA-N	-1	3	267.325	2.134	10	10		CECEHM
Cc1cnc(CN[C@@H](C)c2ccc(F)cc2[O-])cn1	ZINC000062748503	526043366	/nfs/dbraw/zinc/04/33/66/526043366.db2.gz	UDAMNCHCMYHOCO-JTQLQIEISA-N	-1	3	261.300	2.481	10	10		CECEHM
[O-]c1c(O)ccc(OC(F)F)c1Br	ZINC000575680994	366327830	/nfs/dbraw/zinc/32/78/30/366327830.db2.gz	VAEAAQSJAFARDN-UHFFFAOYSA-N	-1	3	255.014	2.462	10	10		CECEHM
O=C1c2ccc([O-])c(O)c2CN1Cc1ccc(F)cc1	ZINC000028967086	361680050	/nfs/dbraw/zinc/68/00/50/361680050.db2.gz	GTAOXXAITUUNHZ-UHFFFAOYSA-N	-1	3	273.263	2.393	10	10		CECEHM
O=C1c2ccc(O)c([O-])c2CN1Cc1ccc(F)cc1	ZINC000028967086	361680054	/nfs/dbraw/zinc/68/00/54/361680054.db2.gz	GTAOXXAITUUNHZ-UHFFFAOYSA-N	-1	3	273.263	2.393	10	10		CECEHM
C[C@H](N[C@@H]1CCCn2ncnc21)c1ccc(F)cc1[O-]	ZINC000185662656	262065155	/nfs/dbraw/zinc/06/51/55/262065155.db2.gz	RKDVTOLVZTYJPZ-JOYOIKCWSA-N	-1	3	276.315	2.309	10	10		CECEHM
C[C@H](N[C@@H]1CCCn2ncnc21)c1cc(F)ccc1[O-]	ZINC000185663525	262065563	/nfs/dbraw/zinc/06/55/63/262065563.db2.gz	WXKBTIPVMGUCBU-JOYOIKCWSA-N	-1	3	276.315	2.309	10	10		CECEHM
CCOC(=O)[C@H](C)N[C@@H](CC)c1ccccc1[O-]	ZINC000049368304	521210719	/nfs/dbraw/zinc/21/07/19/521210719.db2.gz	IGUQKAGGNXUOPQ-JQWIXIFHSA-N	-1	3	251.326	2.385	10	10		CECEHM
O=C(CNCCc1ccccc1)c1ccc([O-])c(O)c1	ZINC000080310255	363657087	/nfs/dbraw/zinc/65/70/87/363657087.db2.gz	QASFXHGAGRXGIY-UHFFFAOYSA-N	-1	3	271.316	2.113	10	10		CECEHM
C[C@@H](N[C@H]1CCCn2ncnc21)c1cc(F)ccc1[O-]	ZINC000185663580	262064500	/nfs/dbraw/zinc/06/45/00/262064500.db2.gz	WXKBTIPVMGUCBU-SKDRFNHKSA-N	-1	3	276.315	2.309	10	10		CECEHM
[O-]c1cccc(Cl)c1CN1CCn2ccnc2C1	ZINC000211388264	651593890	/nfs/dbraw/zinc/59/38/90/651593890.db2.gz	PIAVIRRHKGKIQZ-UHFFFAOYSA-N	-1	3	263.728	2.258	10	10		CECEHM
CN(Cc1ccc(N)cc1)C(=O)c1ccc([O-])cc1	ZINC000035360145	172150870	/nfs/dbraw/zinc/15/08/70/172150870.db2.gz	TXZCFVZPINORSL-UHFFFAOYSA-N	-1	3	256.305	2.247	10	10		CECEHM
O=C(c1cccc(O)c1[O-])N1CCCC[C@@H]1c1cn[nH]c1	ZINC000185652679	327842118	/nfs/dbraw/zinc/84/21/18/327842118.db2.gz	BIARTYLJOWHEOX-GFCCVEGCSA-N	-1	3	287.319	2.188	10	10		CECEHM
CCn1cc([C@@H]2CN(Cc3ccccc3[O-])CCO2)cn1	ZINC000191695913	369733952	/nfs/dbraw/zinc/73/39/52/369733952.db2.gz	YOHNQVLVHGEADX-INIZCTEOSA-N	-1	3	287.363	2.182	10	10		CECEHM
N[C@H](CF)c1c([O-])c(Br)cc(F)c1F	ZINC000307306756	376562885	/nfs/dbraw/zinc/56/28/85/376562885.db2.gz	UJGFQITVMFHKNE-RXMQYKEDSA-N	-1	3	270.048	2.402	10	10		CECEHM
Cc1ccc(C(=O)N2CCO[C@H]3CCCC[C@H]32)c([O-])c1O	ZINC000177673883	395154177	/nfs/dbraw/zinc/15/41/77/395154177.db2.gz	GEHUNJCQSXUQQF-OLZOCXBDSA-N	-1	3	291.347	2.190	10	10		CECEHM
[O-]c1ccccc1CN1CCO[C@H](c2nccs2)C1	ZINC000179567734	395197165	/nfs/dbraw/zinc/19/71/65/395197165.db2.gz	STHMSMXMTQLLHS-ZDUSSCGKSA-N	-1	3	276.361	2.422	10	10		CECEHM
Cc1cccc(S(=O)(=O)[N-]c2ccc(N)cc2)c1	ZINC000022144145	171356048	/nfs/dbraw/zinc/35/60/48/171356048.db2.gz	RHEZIIIXVZGYFO-UHFFFAOYSA-N	-1	3	262.334	2.378	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2CCN3CCC[C@H]3C2)c1[O-]	ZINC000246422387	334257250	/nfs/dbraw/zinc/25/72/50/334257250.db2.gz	CASZLNMEKOHVOE-AWEZNQCLSA-N	-1	3	292.354	2.014	10	10		CECEHM
Cc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccccc1[O-]	ZINC000183615641	395260590	/nfs/dbraw/zinc/26/05/90/395260590.db2.gz	NZOFSCPGLUXIIV-MFKMUULPSA-N	-1	3	272.352	2.478	10	10		CECEHM
Cc1ccc([C@@H](C)N[C@H]2CCCn3ncnc32)c([O-])c1	ZINC000185663119	262065222	/nfs/dbraw/zinc/06/52/22/262065222.db2.gz	OUQBVLCMUJVEIL-YPMHNXCESA-N	-1	3	272.352	2.478	10	10		CECEHM
CCOC(=O)[C@H](C)N[C@H](CC)c1ccccc1[O-]	ZINC000049368307	521214370	/nfs/dbraw/zinc/21/43/70/521214370.db2.gz	IGUQKAGGNXUOPQ-CMPLNLGQSA-N	-1	3	251.326	2.385	10	10		CECEHM
CCc1nnc(CNCc2cccc(F)c2[O-])s1	ZINC000290980413	522739812	/nfs/dbraw/zinc/73/98/12/522739812.db2.gz	UBJJSEQDCNCZKL-UHFFFAOYSA-N	-1	3	267.329	2.235	10	10		CECEHM
[O-]c1ccccc1CN1CCO[C@@H](c2nccs2)C1	ZINC000179567750	395196953	/nfs/dbraw/zinc/19/69/53/395196953.db2.gz	STHMSMXMTQLLHS-CYBMUJFWSA-N	-1	3	276.361	2.422	10	10		CECEHM
CCC[C@H](NCc1ccccc1[O-])C(=O)OCC	ZINC000083385010	178391624	/nfs/dbraw/zinc/39/16/24/178391624.db2.gz	BHQNIBOTZNHXOQ-LBPRGKRZSA-N	-1	3	251.326	2.214	10	10		CECEHM
N[C@@H](CF)c1c([O-])c(F)ccc1Br	ZINC000238572066	344606684	/nfs/dbraw/zinc/60/66/84/344606684.db2.gz	JNGHSSOULYHHPF-LURJTMIESA-N	-1	3	252.058	2.263	10	10		CECEHM
COC(=O)[C@]1(C)CCCN1Cc1cc(F)ccc1[O-]	ZINC000189994397	369586588	/nfs/dbraw/zinc/58/65/88/369586588.db2.gz	YTLRYMSXRCGXMV-AWEZNQCLSA-N	-1	3	267.300	2.059	10	10		CECEHM
Cc1ccc([C@H](C)N[C@H]2CCCn3ncnc32)c([O-])c1	ZINC000185663140	262065061	/nfs/dbraw/zinc/06/50/61/262065061.db2.gz	OUQBVLCMUJVEIL-AAEUAGOBSA-N	-1	3	272.352	2.478	10	10		CECEHM
C[C@@H](NCc1cccc(F)c1[O-])c1nnc2ccccn21	ZINC000164962041	639408932	/nfs/dbraw/zinc/40/89/32/639408932.db2.gz	JAHHYJZAFFXLEU-SNVBAGLBSA-N	-1	3	286.310	2.425	10	10		CECEHM
COc1cc([O-])c2c(c1)C(=O)c1c(O)cc(C)cc1C2=O	ZINC000014814149	361460580	/nfs/dbraw/zinc/46/05/80/361460580.db2.gz	LLZYZGMVXFGQAY-UHFFFAOYSA-N	-1	3	284.267	2.190	10	10		CECEHM
CCCC(=O)N[C@H]1CCCN(Cc2cc(F)ccc2[O-])C1	ZINC000180017589	368362971	/nfs/dbraw/zinc/36/29/71/368362971.db2.gz	JVDDQRULUVTQLB-AWEZNQCLSA-N	-1	3	294.370	2.412	10	10		CECEHM
CCn1cc([C@H]2CN(Cc3ccccc3[O-])CCO2)cn1	ZINC000191695927	369733696	/nfs/dbraw/zinc/73/36/96/369733696.db2.gz	YOHNQVLVHGEADX-MRXNPFEDSA-N	-1	3	287.363	2.182	10	10		CECEHM
C[C@H](N[C@@H]1CCCn2ncnc21)c1ccccc1[O-]	ZINC000183547383	395258994	/nfs/dbraw/zinc/25/89/94/395258994.db2.gz	UBWJFCORVGWLIG-CMPLNLGQSA-N	-1	3	258.325	2.169	10	10		CECEHM
COc1c([O-])c(C)cc2c1C(=O)c1ccccc1C2=O	ZINC000006070310	277364952	/nfs/dbraw/zinc/36/49/52/277364952.db2.gz	WCRMDMYSQWZTSF-UHFFFAOYSA-N	-1	3	268.268	2.485	10	10	biogenic,in-vitro	CECEHM
NC(=O)COc1ccc(NCc2cccc(F)c2[O-])cc1	ZINC000164975131	639408950	/nfs/dbraw/zinc/40/89/50/639408950.db2.gz	KPRNPVLLAAQBCI-UHFFFAOYSA-N	-1	3	290.294	2.008	10	10		CECEHM
N[C@@H](CF)c1cc(Br)cc(F)c1[O-]	ZINC000238572370	344606791	/nfs/dbraw/zinc/60/67/91/344606791.db2.gz	WNRLBBCNAVDFEI-ZETCQYMHSA-N	-1	3	252.058	2.263	10	10		CECEHM
CC(=O)[N-]C1=NC(=O)C(=CNc2ccc(Cl)cc2)S1	ZINC000618255035	348908107	/nfs/dbraw/zinc/90/81/07/348908107.db2.gz	NRUKFKRCZFIIBF-POHAHGRESA-N	-1	3	295.751	2.359	10	10		CECEHM
C[C@@H](N[C@H]1CCCn2ncnc21)c1ccccc1[O-]	ZINC000183547432	261979923	/nfs/dbraw/zinc/97/99/23/261979923.db2.gz	UBWJFCORVGWLIG-PWSUYJOCSA-N	-1	3	258.325	2.169	10	10		CECEHM
COC(=O)[C@H]1CCCN1Cc1cc(Cl)ccc1[O-]	ZINC000124777050	649738250	/nfs/dbraw/zinc/73/82/50/649738250.db2.gz	SGGQFPMKLBAVCU-LLVKDONJSA-N	-1	3	269.728	2.183	10	10		CECEHM
NC(=O)Cc1ccc(NCc2cccc(F)c2[O-])cc1	ZINC000164987505	639409999	/nfs/dbraw/zinc/40/99/99/639409999.db2.gz	QGVLJRPCZIOGOK-UHFFFAOYSA-N	-1	3	274.295	2.171	10	10		CECEHM
NC(=O)COc1cccc(NCc2cccc(F)c2[O-])c1	ZINC000164983658	639410376	/nfs/dbraw/zinc/41/03/76/639410376.db2.gz	ZUKPYXRNZKWWOO-UHFFFAOYSA-N	-1	3	290.294	2.008	10	10		CECEHM
[O-]c1ccc(Cl)cc1CN1CCn2ccnc2C1	ZINC000134211204	652794145	/nfs/dbraw/zinc/79/41/45/652794145.db2.gz	CJKKEZPKAAIGPV-UHFFFAOYSA-N	-1	3	263.728	2.258	10	10		CECEHM
[O-]c1c(O)cc(OC(F)F)cc1Br	ZINC000575681003	366327355	/nfs/dbraw/zinc/32/73/55/366327355.db2.gz	VFFOGJXCQWDIMA-UHFFFAOYSA-N	-1	3	255.014	2.462	10	10		CECEHM
COc1c(CN(C)Cc2ccccc2[O-])c(C)nn1C	ZINC000091974455	364072548	/nfs/dbraw/zinc/07/25/48/364072548.db2.gz	OIGNRUGTRAVDFH-UHFFFAOYSA-N	-1	3	275.352	2.075	10	10		CECEHM
COc1ccc([O-])c2c1C(=O)c1ccccc1C2=O	ZINC000005339636	170087472	/nfs/dbraw/zinc/08/74/72/170087472.db2.gz	LXLSOGUOWDOXMC-UHFFFAOYSA-N	-1	3	254.241	2.176	10	10		CECEHM
O=c1[nH]cc(-c2cc(O)c(O)c(O)c2)c2c([O-])cccc12	ZINC000038439282	174141602	/nfs/dbraw/zinc/14/16/02/174141602.db2.gz	INSDTWMEIVRIJV-UHFFFAOYSA-N	-1	3	285.255	2.018	10	10		CECEHM
CC(=O)c1cc(F)cc(CN2CCC[C@H](O)[C@H]2C)c1[O-]	ZINC000296260173	327093647	/nfs/dbraw/zinc/09/36/47/327093647.db2.gz	OBMZPLKYTFYXFN-OTYXRUKQSA-N	-1	3	281.327	2.079	10	10		CECEHM
CCOC(=O)[C@@H](C)N[C@@H](CC)c1ccccc1[O-]	ZINC000049368310	521027745	/nfs/dbraw/zinc/02/77/45/521027745.db2.gz	IGUQKAGGNXUOPQ-PWSUYJOCSA-N	-1	3	251.326	2.385	10	10		CECEHM
NC(=O)c1ccc(NCc2cccc(F)c2[O-])cc1	ZINC000083439274	642070306	/nfs/dbraw/zinc/07/03/06/642070306.db2.gz	HYZCTPVXBHQCRB-UHFFFAOYSA-N	-1	3	260.268	2.242	10	10		CECEHM
O=C(c1cccc(O)c1[O-])N1CCCC[C@H]1c1cn[nH]c1	ZINC000185652699	368837480	/nfs/dbraw/zinc/83/74/80/368837480.db2.gz	BIARTYLJOWHEOX-LBPRGKRZSA-N	-1	3	287.319	2.188	10	10		CECEHM
Cn1ncc2c1CCC[C@@H]2NCc1cccc(F)c1[O-]	ZINC000164991724	331305665	/nfs/dbraw/zinc/30/56/65/331305665.db2.gz	KBCOFZRLEHUXLW-ZDUSSCGKSA-N	-1	3	275.327	2.432	10	10		CECEHM
COc1cccc2c1C(=O)c1c([O-])c(C)ccc1C2=O	ZINC000013334409	361426730	/nfs/dbraw/zinc/42/67/30/361426730.db2.gz	NGMVQANAAHWVBH-UHFFFAOYSA-N	-1	3	268.268	2.485	10	10		CECEHM
COc1cc2c(c([O-])c1OC)C(=O)c1ccccc1C2=O	ZINC000014775074	361460450	/nfs/dbraw/zinc/46/04/50/361460450.db2.gz	KHFQPAMXJRRXJD-UHFFFAOYSA-N	-1	3	284.267	2.185	10	10		CECEHM
COC(=O)[C@H]1CCCN1Cc1cc(Cl)cc(C)c1[O-]	ZINC000179661192	368347065	/nfs/dbraw/zinc/34/70/65/368347065.db2.gz	LYTAYDOFWOLUQP-GFCCVEGCSA-N	-1	3	283.755	2.491	10	10		CECEHM
C[C@@H](N[C@@H]1CCCn2ncnc21)c1ccc(F)cc1[O-]	ZINC000185662677	262065214	/nfs/dbraw/zinc/06/52/14/262065214.db2.gz	RKDVTOLVZTYJPZ-BXKDBHETSA-N	-1	3	276.315	2.309	10	10		CECEHM
COc1cccc2c1C(=O)c1cccc([O-])c1C2=O	ZINC000028539931	343397157	/nfs/dbraw/zinc/39/71/57/343397157.db2.gz	AFOIFPFVHYYDDG-UHFFFAOYSA-N	-1	3	254.241	2.176	10	10		CECEHM
N[C@H](CF)c1c([O-])c(F)ccc1Br	ZINC000238683519	344607582	/nfs/dbraw/zinc/60/75/82/344607582.db2.gz	JNGHSSOULYHHPF-ZCFIWIBFSA-N	-1	3	252.058	2.263	10	10		CECEHM
CC(C)c1nnc(CN(C)Cc2ccccc2[O-])n1C	ZINC000111235003	364724981	/nfs/dbraw/zinc/72/49/81/364724981.db2.gz	UUQDEJHHJVRSQD-UHFFFAOYSA-N	-1	3	274.368	2.276	10	10		CECEHM
C[C@@H]1C[C@@H](CNC(=O)c2cccc(O)c2[O-])C[C@H](C)O1	ZINC000281586384	375388463	/nfs/dbraw/zinc/38/84/63/375388463.db2.gz	MKXDZIIFDKFGBB-JGPRNRPPSA-N	-1	3	279.336	2.031	10	10		CECEHM
CN(Cc1ccon1)Cc1cc(-c2cnccn2)ccc1[O-]	ZINC000020865317	171276837	/nfs/dbraw/zinc/27/68/37/171276837.db2.gz	JLAPDRAZUJUICO-UHFFFAOYSA-N	-1	3	296.330	2.469	10	10		CECEHM
Nc1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1	ZINC000021961136	171342621	/nfs/dbraw/zinc/34/26/21/171342621.db2.gz	RONIKFHBEFYMGG-UHFFFAOYSA-N	-1	3	266.297	2.209	10	10		CECEHM
Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccccc1[O-]	ZINC000183615604	395260886	/nfs/dbraw/zinc/26/08/86/395260886.db2.gz	NZOFSCPGLUXIIV-GWCFXTLKSA-N	-1	3	272.352	2.478	10	10		CECEHM
C[C@@H](NCc1nnc2ccccn21)c1ccccc1[O-]	ZINC000020185427	171048822	/nfs/dbraw/zinc/04/88/22/171048822.db2.gz	FMVZZTQJCZVFCV-LLVKDONJSA-N	-1	3	268.320	2.286	10	10		CECEHM
Cc1ccc(C(=O)N[C@@H]2COc3ccccc32)c([O-])c1O	ZINC000179462404	329208784	/nfs/dbraw/zinc/20/87/84/329208784.db2.gz	RSMKXAZPOGAOFR-GFCCVEGCSA-N	-1	3	285.299	2.270	10	10		CECEHM
COc1cc([O-])c2c(c1)C(=O)c1ccccc1C2=O	ZINC000013481208	560217302	/nfs/dbraw/zinc/21/73/02/560217302.db2.gz	LRCKMFKYRNMGRL-UHFFFAOYSA-N	-1	3	254.241	2.176	10	10	biogenic,in-vitro	CECEHM
COc1ccc(C(=O)C(=O)c2cccc([O-])c2)cc1	ZINC000150101153	344416312	/nfs/dbraw/zinc/41/63/12/344416312.db2.gz	ADYYYRGUBZUCQP-UHFFFAOYSA-N	-1	3	256.257	2.466	10	10		CECEHM
COc1cccc2c1C(=O)c1ccc(C)c([O-])c1C2=O	ZINC000013334392	361426617	/nfs/dbraw/zinc/42/66/17/361426617.db2.gz	WDGXAIPTTGPDGB-UHFFFAOYSA-N	-1	3	268.268	2.485	10	10	biogenic,in-vitro	CECEHM
Cc1cc(O)cc(C)c1[N-]S(=O)(=O)c1ccccc1N	ZINC000006859087	170250835	/nfs/dbraw/zinc/25/08/35/170250835.db2.gz	GPLZJYCCZLXFBU-UHFFFAOYSA-N	-1	3	292.360	2.392	10	10		CECEHM
CCOC(=O)/C=C/c1cc(O)c([O-])c(Br)c1	ZINC000040752911	174395632	/nfs/dbraw/zinc/39/56/32/174395632.db2.gz	JDPMSLXPGRUXDX-ONEGZZNKSA-N	-1	3	287.109	2.437	10	10		CECEHM
Cn1ncc2c1CCC[C@H]2NCc1cccc(F)c1[O-]	ZINC000164991613	331305654	/nfs/dbraw/zinc/30/56/54/331305654.db2.gz	KBCOFZRLEHUXLW-CYBMUJFWSA-N	-1	3	275.327	2.432	10	10		CECEHM
CN(CC(=O)c1ccc([O-])c(O)c1)Cc1ccccc1	ZINC000034429663	361790662	/nfs/dbraw/zinc/79/06/62/361790662.db2.gz	LVERDXLUFRHUKR-UHFFFAOYSA-N	-1	3	271.316	2.413	10	10	in-vitro	CECEHM
O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2ccccc12	ZINC000038981175	174160939	/nfs/dbraw/zinc/16/09/39/174160939.db2.gz	FBWPKKNAKFWYOJ-UHFFFAOYSA-N	-1	3	286.239	2.282	10	10		CECEHM
Cc1ccc([C@H](C)NC(=O)c2cccc(O)c2[O-])o1	ZINC000126306026	650540114	/nfs/dbraw/zinc/54/01/14/650540114.db2.gz	BQLXDAHLJWYQBK-VIFPVBQESA-N	-1	3	261.277	2.490	10	10		CECEHM
N[C@H](CF)c1ccc(Br)c(F)c1[O-]	ZINC000307341076	344722017	/nfs/dbraw/zinc/72/20/17/344722017.db2.gz	UTUGKRDNPJRRCC-ZCFIWIBFSA-N	-1	3	252.058	2.263	10	10		CECEHM
COc1cc(OC)c2c(c1)C(=O)c1ccc(C)c([O-])c1C2=O	ZINC000013454705	361427927	/nfs/dbraw/zinc/42/79/27/361427927.db2.gz	ZGXXIZXPGKHJTM-UHFFFAOYSA-N	-1	3	298.294	2.493	10	10		CECEHM
[O-]c1ccc(Cl)cc1CN1CCC[C@@H](n2cncn2)C1	ZINC000119504915	365282610	/nfs/dbraw/zinc/28/26/10/365282610.db2.gz	ASTZRKUCLICFON-CYBMUJFWSA-N	-1	3	292.770	2.474	10	10		CECEHM
C[C@H]1CC(CNC(=O)c2cccc(O)c2[O-])C[C@H](C)O1	ZINC000281586392	375388185	/nfs/dbraw/zinc/38/81/85/375388185.db2.gz	MKXDZIIFDKFGBB-UWVGGRQHSA-N	-1	3	279.336	2.031	10	10		CECEHM
COc1ccc(S(=O)(=O)[N-]c2ccc(N)cc2)cc1	ZINC000034955743	361798602	/nfs/dbraw/zinc/79/86/02/361798602.db2.gz	GESJVJWIDWIAKQ-UHFFFAOYSA-N	-1	3	278.333	2.078	10	10		CECEHM
Cc1ccc2c(c1)C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000013334388	343367364	/nfs/dbraw/zinc/36/73/64/343367364.db2.gz	JKVKLDWULQJCIS-UHFFFAOYSA-N	-1	3	254.241	2.182	10	10		CECEHM
Cc1ccc2c(c1)C(=O)c1c(O)ccc([O-])c1C2=O	ZINC000013334388	343367367	/nfs/dbraw/zinc/36/73/67/343367367.db2.gz	JKVKLDWULQJCIS-UHFFFAOYSA-N	-1	3	254.241	2.182	10	10		CECEHM
N[C@H](CF)c1cc(Br)c(F)c(F)c1[O-]	ZINC000306679198	344716291	/nfs/dbraw/zinc/71/62/91/344716291.db2.gz	HIWQFDMDSOFHFQ-RXMQYKEDSA-N	-1	3	270.048	2.402	10	10		CECEHM
N[C@H](CF)c1cc(Br)cc(F)c1[O-]	ZINC000238683712	344607611	/nfs/dbraw/zinc/60/76/11/344607611.db2.gz	WNRLBBCNAVDFEI-SSDOTTSWSA-N	-1	3	252.058	2.263	10	10		CECEHM
Cc1ccc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)c([O-])c1O	ZINC000177673857	395154422	/nfs/dbraw/zinc/15/44/22/395154422.db2.gz	GEHUNJCQSXUQQF-STQMWFEESA-N	-1	3	291.347	2.190	10	10		CECEHM
C[C@H](N[C@H]1CCCn2ncnc21)c1ccccc1[O-]	ZINC000183547417	261979396	/nfs/dbraw/zinc/97/93/96/261979396.db2.gz	UBWJFCORVGWLIG-JQWIXIFHSA-N	-1	3	258.325	2.169	10	10		CECEHM
Cc1ccc([C@H](C)N[C@@H]2CCCn3ncnc32)c([O-])c1	ZINC000185663100	262064587	/nfs/dbraw/zinc/06/45/87/262064587.db2.gz	OUQBVLCMUJVEIL-WCQYABFASA-N	-1	3	272.352	2.478	10	10		CECEHM
CCOC(=O)[C@H](C)N[C@@H](C)c1ccc(C)cc1[O-]	ZINC000049370429	521211340	/nfs/dbraw/zinc/21/13/40/521211340.db2.gz	CAAFAAGYSBXPEA-QWRGUYRKSA-N	-1	3	251.326	2.303	10	10		CECEHM
[O-]c1c(Cl)cccc1CN1CCC[C@H](n2cncn2)C1	ZINC000180067093	368367074	/nfs/dbraw/zinc/36/70/74/368367074.db2.gz	JRPWTFSYDNIDGD-LBPRGKRZSA-N	-1	3	292.770	2.474	10	10		CECEHM
O=C1COc2ccc(NCc3cccc(F)c3[O-])cc2N1	ZINC000164935139	639406194	/nfs/dbraw/zinc/40/61/94/639406194.db2.gz	GHVGSYLWRUHVMV-UHFFFAOYSA-N	-1	3	288.278	2.474	10	10		CECEHM
[O-]c1c(F)cccc1CNc1cccc(-n2cnnn2)c1	ZINC000164959327	639409216	/nfs/dbraw/zinc/40/92/16/639409216.db2.gz	ZTAOBVCCVJOUQA-UHFFFAOYSA-N	-1	3	285.282	2.119	10	10		CECEHM
CCC1C(=O)c2cc(OCC(=O)[O-])c(C)c(C)c2C1=O	ZINC000049760052	394552868	/nfs/dbraw/zinc/55/28/68/394552868.db2.gz	QVKIGSUPXFJRIV-VIFPVBQESA-N	-1	3	276.288	2.172	10	10		CECEHM
Cc1ccc([C@@H](C)NC(=O)c2cccc(O)c2[O-])o1	ZINC000126305835	650539092	/nfs/dbraw/zinc/53/90/92/650539092.db2.gz	BQLXDAHLJWYQBK-SECBINFHSA-N	-1	3	261.277	2.490	10	10		CECEHM
CC(=O)[N-]C1=NC(=O)C(=CNc2cccc(C)c2)S1	ZINC000618255354	348908059	/nfs/dbraw/zinc/90/80/59/348908059.db2.gz	YRAAEKBKYIVFFV-XFFZJAGNSA-N	-1	3	275.333	2.014	10	10		CECEHM
COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(OC)c1C2=O	ZINC000014814363	361460569	/nfs/dbraw/zinc/46/05/69/361460569.db2.gz	UPIWKOZOBCLHSX-UHFFFAOYSA-N	-1	3	298.294	2.493	10	10		CECEHM
CNC(=O)Cc1ccc(NCc2cccc(F)c2[O-])cc1	ZINC000164976756	639409073	/nfs/dbraw/zinc/40/90/73/639409073.db2.gz	ONTRDMIPWLUUEQ-UHFFFAOYSA-N	-1	3	288.322	2.432	10	10		CECEHM