smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c(=O)cc2oc(-c3ccc(O)c(CC[C@H](C)CO)c3)c(OC)c(O)c-2c1[O-]	ZINC000014648349	291237923	/nfs/dbraw/zinc/23/79/23/291237923.db2.gz	VLVYYPSDJMDDBM-NSHDSACASA-N	-1	0	416.426	3.155	10	0	biogenic	HGAERM
COc1cc(OC)c(Nc2nc(OCC(=O)[O-])cc(C(F)(F)F)n2)cc1Cl	ZINC000073704876	522814590	/nfs/dbraw/zinc/81/45/90/522814590.db2.gz	XSAYQCYSUFQVCA-UHFFFAOYSA-N	-1	0	407.732	3.373	10	0		HGAERM
O=C([O-])c1c(I)[nH]c2cccc(I)c21	ZINC000089203681	526341448	/nfs/dbraw/zinc/34/14/48/526341448.db2.gz	BZJCGIZRUOYLMI-UHFFFAOYSA-N	-1	0	412.952	3.075	10	0		HGAERM
CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@]2(C(=O)[O-])C1	ZINC000396183498	558979810	/nfs/dbraw/zinc/97/98/10/558979810.db2.gz	PDROKDSVSPZZBT-ZOCZFRKYSA-N	-1	0	404.463	3.013	10	0		HGAERM
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000008219585	560207423	/nfs/dbraw/zinc/20/74/23/560207423.db2.gz	BHQCQFFYRZLCQQ-IDIMTOGTSA-N	-1	0	408.579	3.449	10	0	in-vitro	HGAERM
C[C@H](O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000014494793	560221924	/nfs/dbraw/zinc/22/19/24/560221924.db2.gz	YDUZXFXPORORCL-ACPQNYOTSA-N	-1	0	422.566	3.382	10	0	in-vitro	HGAERM
CCOC(=O)C1CCN(c2ncc(NC(=O)c3ccccc3C)cc2C(=O)[O-])CC1	ZINC000064978551	569140619	/nfs/dbraw/zinc/14/06/19/569140619.db2.gz	HANUAEJFFQEWPJ-UHFFFAOYSA-N	-1	0	411.458	3.120	10	0		HGAERM
CCOC(=O)C1CCN(c2ncc(NC(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1	ZINC000064978552	569140636	/nfs/dbraw/zinc/14/06/36/569140636.db2.gz	IQVFZSFDRADVHZ-UHFFFAOYSA-N	-1	0	411.458	3.120	10	0		HGAERM
Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2cccc(C)c2)cc1C(=O)[O-]	ZINC000064978963	569140768	/nfs/dbraw/zinc/14/07/68/569140768.db2.gz	JAMPDOKFQOOGPS-UHFFFAOYSA-N	-1	0	421.501	3.370	10	0		HGAERM
Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2cccs2)cc1C(=O)[O-]	ZINC000064978964	569140777	/nfs/dbraw/zinc/14/07/77/569140777.db2.gz	KMMROMXUIAWNSX-UHFFFAOYSA-N	-1	0	413.503	3.123	10	0		HGAERM
O=C([O-])c1ccc(N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1	ZINC000058863846	526373678	/nfs/dbraw/zinc/37/36/78/526373678.db2.gz	RSYWUTVMWGQSPD-UHFFFAOYSA-N	-1	0	402.406	3.175	10	0		HGAERM
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)[O-]	ZINC000002244303	557330734	/nfs/dbraw/zinc/33/07/34/557330734.db2.gz	OQDQZWFFGFLZNI-FQEVSTJZSA-N	-1	0	410.470	3.141	10	0		HGAERM
CCN(CC)C(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000585143222	558984141	/nfs/dbraw/zinc/98/41/41/558984141.db2.gz	KRPZCGRBVGXJET-FQEVSTJZSA-N	-1	0	410.470	3.237	10	0		HGAERM
Cc1c(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cnn1C	ZINC000044321886	568417139	/nfs/dbraw/zinc/41/71/39/568417139.db2.gz	ALKAGOOBOUKYFV-NRFANRHFSA-N	-1	0	405.454	3.263	10	0		HGAERM
CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2)cc1C(=O)[O-]	ZINC000021885996	568758565	/nfs/dbraw/zinc/75/85/65/568758565.db2.gz	WMKMOUDZXDNXSE-UHFFFAOYSA-N	-1	0	417.487	3.053	10	0		HGAERM
O=C([O-])c1nn(CC(=O)NC(c2ccccc2)c2ccccc2)c(=O)c2ccccc21	ZINC000003249253	568848320	/nfs/dbraw/zinc/84/83/20/568848320.db2.gz	LVKCEZLASWAJLU-UHFFFAOYSA-N	-1	0	413.433	3.001	10	0		HGAERM
O=C([O-])[C@@H]1COC2(CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669379587	569039903	/nfs/dbraw/zinc/03/99/03/569039903.db2.gz	GJVULVCXVRRLJS-FQEVSTJZSA-N	-1	0	409.438	3.228	10	0		HGAERM
O=C([O-])CSc1n[nH]c(COc2ccc(Br)cc2Br)n1	ZINC000026473724	527622380	/nfs/dbraw/zinc/62/23/80/527622380.db2.gz	HJPKABNLAFCFTD-UHFFFAOYSA-N	-1	0	423.086	3.085	10	0		HGAERM
C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000077312588	568924180	/nfs/dbraw/zinc/92/41/80/568924180.db2.gz	CKLXFJGOYPIIKV-KANDCNJNSA-N	-1	0	414.564	3.249	10	0	in-vitro	HGAERM
COc1cccc2c1CCN=C2C[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-]	ZINC000049590553	291241047	/nfs/dbraw/zinc/24/10/47/291241047.db2.gz	AUZMFIOZIGOVJV-HOTGVXAUSA-N	-1	0	400.519	3.416	10	0		HGAERM
Cc1ccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4ccncc4)n3)C[C@H]2C)cc1	ZINC000226883446	524965454	/nfs/dbraw/zinc/96/54/54/524965454.db2.gz	GZSXZCZSGGTVAT-QGZVFWFLSA-N	-1	0	419.485	3.026	10	0		HGAERM
COC1(c2nc(-c3ccccn3)no2)CCN(C(=O)c2ccc([O-])c(Cl)c2)CC1	ZINC000436751407	559260914	/nfs/dbraw/zinc/26/09/14/559260914.db2.gz	RSKOCLYGOQSMDB-UHFFFAOYSA-N	-1	0	414.849	3.269	10	0		HGAERM
O=C(NCc1ccc(F)cc1)c1c([O-])c2cccnc2n(Cc2ccccc2)c1=O	ZINC000101722741	560799022	/nfs/dbraw/zinc/79/90/22/560799022.db2.gz	BKYGKSRDXLVJFV-UHFFFAOYSA-N	-1	0	403.413	3.220	10	0		HGAERM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000040164223	574414472	/nfs/dbraw/zinc/41/44/72/574414472.db2.gz	DKPMWHFRUGMUKF-NTPBNISXSA-N	-1	0	408.579	3.449	10	0	endogenous,in-man	HGAERM
COc1ccccc1OCCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)[O-]	ZINC000073660732	524680032	/nfs/dbraw/zinc/68/00/32/524680032.db2.gz	MIFHTPXSRURVID-UHFFFAOYSA-N	-1	0	420.874	3.314	10	0		HGAERM
O=C([O-])COc1cc(-c2ccccc2)nc(N2CCN(c3ccccc3F)CC2)n1	ZINC000073710330	527615530	/nfs/dbraw/zinc/61/55/30/527615530.db2.gz	RTMBRUNCEOOOGG-UHFFFAOYSA-N	-1	0	408.433	3.073	10	0		HGAERM
Cc1noc(C)c1CCN(C)c1ncc(NC(=O)c2ccccc2F)cc1C(=O)[O-]	ZINC000064978938	558547904	/nfs/dbraw/zinc/54/79/04/558547904.db2.gz	ALVRKWSEARTNDK-UHFFFAOYSA-N	-1	0	412.421	3.455	10	0		HGAERM
CC(C)(C)OC(=O)N1CCC(C[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])CC1	ZINC000382091957	558979773	/nfs/dbraw/zinc/97/97/73/558979773.db2.gz	ZATSSEPWSKAQRB-QGZVFWFLSA-N	-1	0	406.479	3.403	10	0		HGAERM
CN(Cc1ccccc1)C(=O)c1ccc2c(c1)[n-]c(=S)n(C[C@H]1CCCO1)c2=O	ZINC000003630200	568921025	/nfs/dbraw/zinc/92/10/25/568921025.db2.gz	LTZAIFYLSFOJNE-QGZVFWFLSA-N	-1	0	409.511	3.136	10	0		HGAERM
CCn1c(COc2ccc(Cl)cc2Br)nnc1SCC(=O)[O-]	ZINC000026469318	523199249	/nfs/dbraw/zinc/19/92/49/523199249.db2.gz	GXAPUHGPKQSWCB-UHFFFAOYSA-N	-1	0	406.689	3.470	10	0		HGAERM
CC(C)(C)OC(=O)Cn1cc(-c2ccc(Br)cc2)cc(C(=O)[O-])c1=O	ZINC000725261893	559167250	/nfs/dbraw/zinc/16/72/50/559167250.db2.gz	MDWAGKSPPJITGO-UHFFFAOYSA-N	-1	0	408.248	3.318	10	0		HGAERM
COc1ccc([N-]S(=O)(=O)c2n[nH]c(C)c2C(=O)Nc2ccc(F)cc2F)cc1	ZINC000096361029	568676376	/nfs/dbraw/zinc/67/63/76/568676376.db2.gz	PUYURXFGKQPWFN-UHFFFAOYSA-N	-1	0	422.413	3.058	10	0		HGAERM
COc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2CC(=O)[O-])cc1	ZINC000015781988	569002868	/nfs/dbraw/zinc/00/28/68/569002868.db2.gz	QCDWSZMRJPUFDQ-KRWDZBQOSA-N	-1	0	400.431	3.318	10	0		HGAERM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)ncn1	ZINC000001518380	569011766	/nfs/dbraw/zinc/01/17/66/569011766.db2.gz	SAAIZSMGJKJUBS-UHFFFAOYSA-N	-1	0	418.862	3.192	10	0		HGAERM
O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCN(c2ccccc2)CC1	ZINC000035511032	569043035	/nfs/dbraw/zinc/04/30/35/569043035.db2.gz	QNLMRFFBYLQOIS-UHFFFAOYSA-N	-1	0	402.454	3.359	10	0		HGAERM
CC(C)(C)OC(=O)N1CCC(N(CCC(=O)[O-])C(=O)OCc2ccccc2)CC1	ZINC000642881881	569317393	/nfs/dbraw/zinc/31/73/93/569317393.db2.gz	AANKBPHFTFTDII-UHFFFAOYSA-N	-1	0	406.479	3.499	10	0		HGAERM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000040164199	574414470	/nfs/dbraw/zinc/41/44/70/574414470.db2.gz	BHQCQFFYRZLCQQ-KRHHAYMPSA-N	-1	0	408.579	3.449	10	0	endogenous,in-man	HGAERM
CCOc1ccc(CCNc2nc3c(c(OCC(=O)[O-])n2)CCCC3)cc1OCC	ZINC000073707564	520956564	/nfs/dbraw/zinc/95/65/64/520956564.db2.gz	OQCZEYFIRWUOLY-UHFFFAOYSA-N	-1	0	415.490	3.271	10	0		HGAERM
COc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1Cl	ZINC000020491840	568614634	/nfs/dbraw/zinc/61/46/34/568614634.db2.gz	NLXZUCKJYAHHKW-UHFFFAOYSA-N	-1	0	403.243	3.134	10	0		HGAERM
O=C([O-])[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1c(Cl)cc(Cl)nc1Cl	ZINC000536959644	569064477	/nfs/dbraw/zinc/06/44/77/569064477.db2.gz	LJEMCMRLVJZVLM-QWHCGFSZSA-N	-1	0	419.648	3.455	10	0		HGAERM
COc1ccc(-c2noc(-c3c([O-])c4cnn(-c5ccc(C)cc5)c4[nH]c3=O)n2)cc1	ZINC000065256955	569208509	/nfs/dbraw/zinc/20/85/09/569208509.db2.gz	VZSRTZOJXZDCTF-UHFFFAOYSA-N	-1	0	415.409	3.453	10	0		HGAERM
COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(OC)c(OC)c3)n2)c1	ZINC000073699470	525708841	/nfs/dbraw/zinc/70/88/41/525708841.db2.gz	FXBVHAWJECFATK-UHFFFAOYSA-N	-1	0	411.414	3.376	10	0		HGAERM
COc1cccc2cc(-c3nc(C4CCC(C(=O)[O-])CC4)n4ncnc(N)c34)[nH]c21	ZINC000068203220	558862778	/nfs/dbraw/zinc/86/27/78/558862778.db2.gz	JROFGZPOBKIAEW-UHFFFAOYSA-N	-1	0	406.446	3.222	10	0	investigational	HGAERM
O=C([O-])c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(Cc2ccccc2)CC1	ZINC000004920356	568946136	/nfs/dbraw/zinc/94/61/36/568946136.db2.gz	LIKICCLXJRHPEC-UHFFFAOYSA-N	-1	0	411.889	3.406	10	0		HGAERM
COc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)[O-])cc1	ZINC000015781990	569002899	/nfs/dbraw/zinc/00/28/99/569002899.db2.gz	QCDWSZMRJPUFDQ-QGZVFWFLSA-N	-1	0	400.431	3.318	10	0		HGAERM
CC(C)(C)OC(=O)Cn1cc(-c2cccn2C(=O)OC(C)(C)C)cc(C(=O)[O-])c1=O	ZINC000725261990	559167463	/nfs/dbraw/zinc/16/74/63/559167463.db2.gz	PZWXHSDCFYYTOG-UHFFFAOYSA-N	-1	0	418.446	3.140	10	0		HGAERM
C[C@H](O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000014494787	560221948	/nfs/dbraw/zinc/22/19/48/560221948.db2.gz	YDUZXFXPORORCL-CKBPCMIVSA-N	-1	0	422.566	3.382	10	0	in-vitro	HGAERM
O=C([O-])c1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccccc2F)C1=O	ZINC000002936492	568818643	/nfs/dbraw/zinc/81/86/43/568818643.db2.gz	PPGWJXSXHLLDGG-DHDCSXOGSA-N	-1	0	400.387	3.199	10	0		HGAERM
O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCN(c2ccccc2)CC1	ZINC000064978629	569140652	/nfs/dbraw/zinc/14/06/52/569140652.db2.gz	BQWFSGJMZUJNMD-UHFFFAOYSA-N	-1	0	420.444	3.498	10	0		HGAERM
CC(C)(C)OC(=O)N1C[C@H](c2cc(F)cc(F)c2)N(CC(=O)[O-])C(=O)C12CCCC2	ZINC000098088367	518818908	/nfs/dbraw/zinc/81/89/08/518818908.db2.gz	LENNFQOUZCABOS-MRXNPFEDSA-N	-1	0	424.444	3.483	10	0		HGAERM
COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2n[nH]c(=O)[n-]2)cc1F	ZINC000020201912	523243927	/nfs/dbraw/zinc/24/39/27/523243927.db2.gz	QQTGCBKCSQHRJD-UHFFFAOYSA-N	-1	0	422.464	3.451	10	0		HGAERM
CN(C[C@H]1COCCO1)c1ccc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000035510960	569043047	/nfs/dbraw/zinc/04/30/47/569043047.db2.gz	PDAVQQTXFVZTJZ-AWEZNQCLSA-N	-1	0	404.850	3.142	10	0		HGAERM
CCCCC(=O)Nc1cnc(N2CCN(c3ccc(C(C)=O)cc3)CC2)c(C(=O)[O-])c1	ZINC000064978463	569140496	/nfs/dbraw/zinc/14/04/96/569140496.db2.gz	XPLZRFHUOHEVKA-UHFFFAOYSA-N	-1	0	424.501	3.438	10	0		HGAERM
CCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccc(OC)cc2)cc1C(=O)[O-]	ZINC000064978795	569140674	/nfs/dbraw/zinc/14/06/74/569140674.db2.gz	NBNDDUFUBBKRQZ-UHFFFAOYSA-N	-1	0	413.474	3.482	10	0		HGAERM
Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-]	ZINC000064978958	569140762	/nfs/dbraw/zinc/14/07/62/569140762.db2.gz	CELCEJJBBBMTQQ-UHFFFAOYSA-N	-1	0	421.501	3.370	10	0		HGAERM
COc1ccccc1Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2[n-]c1=S	ZINC000002971846	568831954	/nfs/dbraw/zinc/83/19/54/568831954.db2.gz	VSWPNXDYOIWPMJ-UHFFFAOYSA-N	-1	0	409.511	3.415	10	0		HGAERM
C[C@@H]1C[C@]2(CO1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669381087	569040071	/nfs/dbraw/zinc/04/00/71/569040071.db2.gz	XVABUNKXDKKMIG-HCVAFPHWSA-N	-1	0	409.438	3.226	10	0		HGAERM
CC(C)c1noc([C@@]23CCC[C@@H]2CN(C(=O)c2nn(-c4ccccc4)cc2[O-])C3)n1	ZINC000328605985	569418260	/nfs/dbraw/zinc/41/82/60/569418260.db2.gz	QBGYLBRRDJDQHM-IVZQSRNASA-N	-1	0	407.474	3.278	10	0		HGAERM
COc1c(=O)cc2oc(-c3ccc(O)c(CC[C@@H](C)CO)c3)c(OC)c(O)c-2c1[O-]	ZINC000014648347	291237976	/nfs/dbraw/zinc/23/79/76/291237976.db2.gz	VLVYYPSDJMDDBM-LLVKDONJSA-N	-1	0	416.426	3.155	10	0	biogenic	HGAERM
CC(C)(C)OC(=O)N([C@@H](CC(N)=O)C(=O)[O-])C1c2ccccc2Oc2ccccc21	ZINC000045331611	518796944	/nfs/dbraw/zinc/79/69/44/518796944.db2.gz	OHSROBZBMVIUMC-HNNXBMFYSA-N	-1	0	412.442	3.447	10	0		HGAERM
CCOc1ccc(CCNc2nc(CC)c(C)c(OCC(=O)[O-])n2)cc1OCC	ZINC000073707593	520957166	/nfs/dbraw/zinc/95/71/66/520957166.db2.gz	PIEONRRXLQNXOS-UHFFFAOYSA-N	-1	0	403.479	3.263	10	0		HGAERM
CC[C@@H](C)Oc1ccc(-c2nnc(CCC(=O)NCC(C)C)c(=O)[n-]2)cc1OC	ZINC000034767015	557462376	/nfs/dbraw/zinc/46/23/76/557462376.db2.gz	SLJMLPCZDUCWSI-CQSZACIVSA-N	-1	0	402.495	3.135	10	0		HGAERM
O=C([O-])c1cn(C2CCN(C(=O)OCc3ccccc3)CC2)nc1C1CCOCC1	ZINC000584880641	558624822	/nfs/dbraw/zinc/62/48/22/558624822.db2.gz	GFMFIMRPYIDEGL-UHFFFAOYSA-N	-1	0	413.474	3.449	10	0		HGAERM
CCOC(=O)[C@H]1CCCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])C1	ZINC000064978483	569140531	/nfs/dbraw/zinc/14/05/31/569140531.db2.gz	MRUDAANTVCPRTN-INIZCTEOSA-N	-1	0	411.458	3.120	10	0		HGAERM
CCCCC(=O)Nc1cnc(N2CCN(c3ccccc3OC)CC2)c(C(=O)[O-])c1	ZINC000064978590	569140672	/nfs/dbraw/zinc/14/06/72/569140672.db2.gz	JPLMETYAUKWBGI-UHFFFAOYSA-N	-1	0	412.490	3.244	10	0		HGAERM
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)[O-])O1	ZINC000253537493	569251089	/nfs/dbraw/zinc/25/10/89/569251089.db2.gz	GHPORMLBYXHFAV-XPQNSIMYSA-N	-1	0	416.514	3.240	10	0		HGAERM
O=C([O-])c1c(NC(=O)OCC2c3ccccc3-c3ccccc32)nc2n1CCOC2	ZINC000675056552	569258184	/nfs/dbraw/zinc/25/81/84/569258184.db2.gz	NDJRHMVLUOLZDQ-UHFFFAOYSA-N	-1	0	405.410	3.473	10	0		HGAERM
CN(C)C(=O)[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000675056891	569258305	/nfs/dbraw/zinc/25/83/05/569258305.db2.gz	YKHMRTBGQQRVNI-VFNWGFHPSA-N	-1	0	422.481	3.189	10	0		HGAERM
O=C([O-])c1ccc(N2CCN(c3ccccn3)CC2)c(NC(=O)c2ccc(F)cc2)c1	ZINC000032946738	526373593	/nfs/dbraw/zinc/37/35/93/526373593.db2.gz	UQQPBJCMADVZCT-UHFFFAOYSA-N	-1	0	420.444	3.498	10	0		HGAERM
C[S@](=O)C1(C(=O)[O-])CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	ZINC000725241049	559068012	/nfs/dbraw/zinc/06/80/12/559068012.db2.gz	TTXHATDMHOKXKH-LJAQVGFWSA-N	-1	0	413.495	3.233	10	0		HGAERM
Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1Cc1ccco1	ZINC000003359703	568887390	/nfs/dbraw/zinc/88/73/90/568887390.db2.gz	YRTLBNYWKHDFCR-UHFFFAOYSA-N	-1	0	405.410	3.037	10	0		HGAERM
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	ZINC000252479567	569057903	/nfs/dbraw/zinc/05/79/03/569057903.db2.gz	BHQCQFFYRZLCQQ-HVKHEOPSSA-N	-1	0	408.579	3.449	10	0		HGAERM
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	ZINC000253536099	569058288	/nfs/dbraw/zinc/05/82/88/569058288.db2.gz	BHQCQFFYRZLCQQ-BSQRHNNOSA-N	-1	0	408.579	3.449	10	0		HGAERM
CCCc1ccc(OCc2nnc(SCC(=O)[O-])n2C)c(Br)c1	ZINC000026469828	521404199	/nfs/dbraw/zinc/40/41/99/521404199.db2.gz	XMSQIPKOHAUYAZ-UHFFFAOYSA-N	-1	0	400.298	3.286	10	0		HGAERM
O=C([O-])CSc1nc2ccccc2c(=O)n1Cc1ccc(Br)cc1	ZINC000073659731	527623751	/nfs/dbraw/zinc/62/37/51/527623751.db2.gz	CMMFATFFCUPCPR-UHFFFAOYSA-N	-1	0	405.273	3.384	10	0		HGAERM
O=C([O-])Cn1c(=O)cc(C(=O)Nc2ccc(Br)cc2)c2ccccc21	ZINC000228997098	527640232	/nfs/dbraw/zinc/64/02/32/527640232.db2.gz	BZKAUTWSIOGAMN-UHFFFAOYSA-N	-1	0	401.216	3.101	10	0		HGAERM
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@@]2(C(=O)[O-])C1	ZINC000220965640	558979142	/nfs/dbraw/zinc/97/91/42/558979142.db2.gz	PDROKDSVSPZZBT-MRUHUIDDSA-N	-1	0	404.463	3.013	10	0		HGAERM
Cc1c(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cnn1C	ZINC000044321888	568417144	/nfs/dbraw/zinc/41/71/44/568417144.db2.gz	ALKAGOOBOUKYFV-OAQYLSRUSA-N	-1	0	405.454	3.263	10	0		HGAERM
COC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@H](Oc1nccc(C)n1)C(=O)[O-]	ZINC000334163656	568921661	/nfs/dbraw/zinc/92/16/61/568921661.db2.gz	ZXXFJJPVFPFJGP-GOSISDBHSA-N	-1	0	400.381	3.485	10	0		HGAERM
C[C@@H]1C[C@@]2(CO1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669381088	569040075	/nfs/dbraw/zinc/04/00/75/569040075.db2.gz	XVABUNKXDKKMIG-IJIZOXLDSA-N	-1	0	409.438	3.226	10	0		HGAERM
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	ZINC000253536101	569058306	/nfs/dbraw/zinc/05/83/06/569058306.db2.gz	BHQCQFFYRZLCQQ-JDGZQIMVSA-N	-1	0	408.579	3.449	10	0		HGAERM
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1[C@H](CC(=O)NCc1ccccc1)C(=O)[O-]	ZINC000685961797	571314184	/nfs/dbraw/zinc/31/41/84/571314184.db2.gz	WKNCHGZKANJOLR-NJAFHUGGSA-N	-1	0	404.507	3.287	10	0		HGAERM
COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(OC)c(OC)c3)n2)cc1	ZINC000073699473	523115151	/nfs/dbraw/zinc/11/51/51/523115151.db2.gz	HELQMBLIGYUHOR-UHFFFAOYSA-N	-1	0	411.414	3.376	10	0		HGAERM
O=C([O-])c1cc(=O)n(CC(=O)Nc2cccc(Br)c2)c2ccccc12	ZINC000228993499	526342086	/nfs/dbraw/zinc/34/20/86/526342086.db2.gz	VCQITPQIRQQFSU-UHFFFAOYSA-N	-1	0	401.216	3.101	10	0		HGAERM
CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCC(C)C)c(=O)[n-]2)cc1OC	ZINC000034767018	557462431	/nfs/dbraw/zinc/46/24/31/557462431.db2.gz	SLJMLPCZDUCWSI-AWEZNQCLSA-N	-1	0	402.495	3.135	10	0		HGAERM
CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000038319599	558811286	/nfs/dbraw/zinc/81/12/86/558811286.db2.gz	KQZMZNLKVKGMJS-XOBRGWDASA-N	-1	0	410.470	3.139	10	0		HGAERM
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@]2(C(=O)[O-])C1	ZINC000141885199	558978212	/nfs/dbraw/zinc/97/82/12/558978212.db2.gz	PDROKDSVSPZZBT-GCKMJXCFSA-N	-1	0	404.463	3.013	10	0		HGAERM
CCOc1ccccc1N1CCN(c2ccc(NC(=O)C3CC3)c(C(=O)[O-])c2)CC1	ZINC000064590143	569069197	/nfs/dbraw/zinc/06/91/97/569069197.db2.gz	NTUHZBUFEWIAJJ-UHFFFAOYSA-N	-1	0	409.486	3.459	10	0		HGAERM
CC(C)(C)OC(=O)Cn1cc(-c2ccccc2Br)cc(C(=O)[O-])c1=O	ZINC000725262379	559169779	/nfs/dbraw/zinc/16/97/79/559169779.db2.gz	ZRDXBXLKAHLQNQ-UHFFFAOYSA-N	-1	0	408.248	3.318	10	0		HGAERM
CCC(=O)Nc1cnc(N2CCC(n3c(C)nc4cccnc43)CC2)c(C(=O)[O-])c1	ZINC000096399441	568747954	/nfs/dbraw/zinc/74/79/54/568747954.db2.gz	WKSFZAXJAIIYRT-UHFFFAOYSA-N	-1	0	408.462	3.023	10	0		HGAERM
Cc1ccc(Cn2c3n[n-]c(=S)n3c3cc(C(=O)NC(C)C)ccc3c2=O)cc1	ZINC000013363165	569412010	/nfs/dbraw/zinc/41/20/10/569412010.db2.gz	IUUKGQMISVSPDG-UHFFFAOYSA-N	-1	0	407.499	3.202	10	0		HGAERM
Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)[O-])cc3)[nH]c2=O)cc1	ZINC000000595076	581093022	/nfs/dbraw/zinc/09/30/22/581093022.db2.gz	PNHFDVSKDSLUFH-UHFFFAOYSA-N	-1	0	409.486	3.345	10	0	investigational	HGAERM
CCOc1ccc(CCNc2nc(C)c(CC)c(OCC(=O)[O-])n2)cc1OCC	ZINC000073707589	520954949	/nfs/dbraw/zinc/95/49/49/520954949.db2.gz	JTDOTNRKDCKLPB-UHFFFAOYSA-N	-1	0	403.479	3.263	10	0		HGAERM
O=C([O-])Cn1c(=O)cc(C(=O)Nc2cccc(Br)c2)c2ccccc21	ZINC000228996589	527640834	/nfs/dbraw/zinc/64/08/34/527640834.db2.gz	OUVYWSHGMQORMK-UHFFFAOYSA-N	-1	0	401.216	3.101	10	0		HGAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)c1cccnc1	ZINC000725240463	559056367	/nfs/dbraw/zinc/05/63/67/559056367.db2.gz	HVTLJOGLKBQWMN-LEWJYISDSA-N	-1	0	404.422	3.107	10	0		HGAERM
C[C@@H](NC(=O)c1cnc(COc2ccc(C(C)(C)C)cc2)[nH]c1=O)c1ccncn1	ZINC000092038682	559075298	/nfs/dbraw/zinc/07/52/98/559075298.db2.gz	NDRGVWLAEIBDSJ-CQSZACIVSA-N	-1	0	407.474	3.340	10	0		HGAERM
CC(C)(C)OC(=O)Cn1cc(-c2ccccc2OC(F)(F)F)cc(C(=O)[O-])c1=O	ZINC000725262360	559169890	/nfs/dbraw/zinc/16/98/90/559169890.db2.gz	WPBYJVYYMSZPHA-UHFFFAOYSA-N	-1	0	413.348	3.454	10	0		HGAERM
O=C([O-])[C@H]1COC2(CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669379588	569039872	/nfs/dbraw/zinc/03/98/72/569039872.db2.gz	GJVULVCXVRRLJS-HXUWFJFHSA-N	-1	0	409.438	3.228	10	0		HGAERM
Cc1cc(NC(=O)Cn2c(=O)cc(C(=O)[O-])c3ccccc32)ccc1Br	ZINC000228994764	525164831	/nfs/dbraw/zinc/16/48/31/525164831.db2.gz	GPVQUQQTSIGCGQ-UHFFFAOYSA-N	-1	0	415.243	3.409	10	0		HGAERM
O=C([O-])c1cn([C@@H]2CCCN(C(=O)OCc3ccccc3)C2)nc1C1CCOCC1	ZINC000584881184	558625078	/nfs/dbraw/zinc/62/50/78/558625078.db2.gz	OUXPKURZSQHGCW-GOSISDBHSA-N	-1	0	413.474	3.449	10	0		HGAERM
Cc1c(C(=O)[O-])nnn1[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000725240971	559068030	/nfs/dbraw/zinc/06/80/30/559068030.db2.gz	ONAIAKFSKWOVKV-OAHLLOKOSA-N	-1	0	418.453	3.481	10	0		HGAERM
Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2ccccc2)cc1C(=O)[O-]	ZINC000064978886	569140744	/nfs/dbraw/zinc/14/07/44/569140744.db2.gz	RYSKHQSAYJMLDN-UHFFFAOYSA-N	-1	0	421.501	3.451	10	0		HGAERM
O=C([O-])COc1cc(-c2cccnc2)nc(NCc2cccc(Br)c2)n1	ZINC000073706745	527616296	/nfs/dbraw/zinc/61/62/96/527616296.db2.gz	UUHIYFBHVXHKMY-UHFFFAOYSA-N	-1	0	415.247	3.377	10	0		HGAERM
Cc1sc(NC(=O)COCC(=O)[O-])c(C(N)=O)c1-c1ccc(Cl)cc1Cl	ZINC000020293990	558354267	/nfs/dbraw/zinc/35/42/67/558354267.db2.gz	HIZVEGLHOBSBIU-UHFFFAOYSA-N	-1	0	417.270	3.169	10	0		HGAERM
O=C(CCC1=Nc2cc(C(F)(F)F)ccc2S(=O)(=O)[N-]1)NC1CCCCC1	ZINC000020940027	558424833	/nfs/dbraw/zinc/42/48/33/558424833.db2.gz	SOQBPTHVAGSWCM-UHFFFAOYSA-N	-1	0	403.426	3.256	10	0		HGAERM
CC(C)(C)OC(=O)Cn1cc(-c2cccc(OC(F)(F)F)c2)cc(C(=O)[O-])c1=O	ZINC000725262128	559167709	/nfs/dbraw/zinc/16/77/09/559167709.db2.gz	YCYALNCWMYYUDJ-UHFFFAOYSA-N	-1	0	413.348	3.454	10	0		HGAERM
Cn1cnc([C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)[O-])c1	ZINC000725262445	559170187	/nfs/dbraw/zinc/17/01/87/559170187.db2.gz	CRJANCMYFCWZSH-WOJBJXKFSA-N	-1	0	417.465	3.469	10	0		HGAERM
O=C([O-])[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1c(Cl)cc(Cl)nc1Cl	ZINC000536959643	569064491	/nfs/dbraw/zinc/06/44/91/569064491.db2.gz	LJEMCMRLVJZVLM-OLZOCXBDSA-N	-1	0	419.648	3.455	10	0		HGAERM
O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCN(c2ccc(F)cc2)CC1	ZINC000064978720	569140616	/nfs/dbraw/zinc/14/06/16/569140616.db2.gz	JUWHLVILBZLROO-UHFFFAOYSA-N	-1	0	420.444	3.498	10	0		HGAERM
CN(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000675056893	569258314	/nfs/dbraw/zinc/25/83/14/569258314.db2.gz	YKHMRTBGQQRVNI-YCRPNKLZSA-N	-1	0	422.481	3.189	10	0		HGAERM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000040164239	574414495	/nfs/dbraw/zinc/41/44/95/574414495.db2.gz	BHQCQFFYRZLCQQ-BJOVICNYSA-N	-1	0	408.579	3.449	10	0	endogenous,in-man	HGAERM
Cc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(F)cc4)CC3)n2)c1	ZINC000073710508	524105315	/nfs/dbraw/zinc/10/53/15/524105315.db2.gz	FANSDJUKTXGSHJ-UHFFFAOYSA-N	-1	0	422.460	3.381	10	0		HGAERM
C[C@@H]1C[C@]2(CO1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669381089	569040054	/nfs/dbraw/zinc/04/00/54/569040054.db2.gz	XVABUNKXDKKMIG-ODMCQALKSA-N	-1	0	409.438	3.226	10	0		HGAERM
C[C@@H]1C[C@@]2(CO1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669381090	569040063	/nfs/dbraw/zinc/04/00/63/569040063.db2.gz	XVABUNKXDKKMIG-ZTWLPKFNSA-N	-1	0	409.438	3.226	10	0		HGAERM
Cc1c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2oc1C(=O)[O-]	ZINC000003044680	132262013	/nfs/dbraw/zinc/26/20/13/132262013.db2.gz	INDOKIFJGNJYQK-UHFFFAOYSA-N	-1	0	418.446	3.089	10	0		HGAERM
COc1cc(OC)c(Nc2nc(OCC(=O)[O-])cc(-c3ccncc3)n2)cc1Cl	ZINC000073704922	522816031	/nfs/dbraw/zinc/81/60/31/522816031.db2.gz	RRCHJBWUSXJEAC-UHFFFAOYSA-N	-1	0	416.821	3.416	10	0		HGAERM
Cc1cccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4ccncc4)n3)C[C@@H]2C)c1	ZINC000073710014	524563512	/nfs/dbraw/zinc/56/35/12/524563512.db2.gz	ILFWFWRJFZDUJP-KRWDZBQOSA-N	-1	0	419.485	3.026	10	0		HGAERM
O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc2c(c1)OCO2	ZINC000073660555	527623686	/nfs/dbraw/zinc/62/36/86/527623686.db2.gz	LNQKYXHFPRRTMC-UHFFFAOYSA-N	-1	0	404.831	3.004	10	0		HGAERM
CS(=O)(=O)Nc1cnc(N(Cc2ccccc2)Cc2ccccc2)c(C(=O)[O-])c1	ZINC000021883355	568758107	/nfs/dbraw/zinc/75/81/07/568758107.db2.gz	IIRUKTRFLGCVRF-UHFFFAOYSA-N	-1	0	411.483	3.358	10	0		HGAERM
CCOC(=O)[C@@H]1CCCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])C1	ZINC000064978482	569140542	/nfs/dbraw/zinc/14/05/42/569140542.db2.gz	MRUDAANTVCPRTN-MRXNPFEDSA-N	-1	0	411.458	3.120	10	0		HGAERM
Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2ccccc2C)cc1C(=O)[O-]	ZINC000064978962	569140752	/nfs/dbraw/zinc/14/07/52/569140752.db2.gz	STLPLFSTCUFXDQ-UHFFFAOYSA-N	-1	0	421.501	3.370	10	0		HGAERM
CN(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000675056886	569258291	/nfs/dbraw/zinc/25/82/91/569258291.db2.gz	YKHMRTBGQQRVNI-BTYIYWSLSA-N	-1	0	422.481	3.189	10	0		HGAERM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc2cc(C(=O)[O-])ccc2c1	ZINC000022051915	569282934	/nfs/dbraw/zinc/28/29/34/569282934.db2.gz	LJJYYAKTNPDBEZ-LNLFQRSKSA-N	-1	0	413.499	3.202	10	0	in-vitro	HGAERM
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1[C@@H](CC(=O)NCc1ccccc1)C(=O)[O-]	ZINC000685961796	571314163	/nfs/dbraw/zinc/31/41/63/571314163.db2.gz	WKNCHGZKANJOLR-KBAYOESNSA-N	-1	0	404.507	3.287	10	0		HGAERM
Cc1cccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4ccncc4)n3)C[C@H]2C)c1	ZINC000226883735	524562203	/nfs/dbraw/zinc/56/22/03/524562203.db2.gz	ILFWFWRJFZDUJP-QGZVFWFLSA-N	-1	0	419.485	3.026	10	0		HGAERM
CC(C)c1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)[O-])c(O)c3c2)cc1	ZINC000005156398	557638295	/nfs/dbraw/zinc/63/82/95/557638295.db2.gz	OMEFELYJKOIBNY-UHFFFAOYSA-N	-1	0	400.456	3.175	10	0		HGAERM
Cc1c(C(=O)[O-])nnn1[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000725240970	559067905	/nfs/dbraw/zinc/06/79/05/559067905.db2.gz	ONAIAKFSKWOVKV-HNNXBMFYSA-N	-1	0	418.453	3.481	10	0		HGAERM
C[C@H](NC(=O)c1cnc(COc2ccc(C(C)(C)C)cc2)[nH]c1=O)c1ccncn1	ZINC000092038680	559075319	/nfs/dbraw/zinc/07/53/19/559075319.db2.gz	NDRGVWLAEIBDSJ-AWEZNQCLSA-N	-1	0	407.474	3.340	10	0		HGAERM
O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCN(c2ccccc2)CC1	ZINC000035511031	569043078	/nfs/dbraw/zinc/04/30/78/569043078.db2.gz	SBDPIHMGNILRQJ-UHFFFAOYSA-N	-1	0	420.444	3.498	10	0		HGAERM
CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)CC(=O)[O-]	ZINC000008496782	569100061	/nfs/dbraw/zinc/10/00/61/569100061.db2.gz	GTGKYYIFCBBTFH-VQTJNVASSA-N	-1	0	415.511	3.482	10	0		HGAERM
COc1ccc(-c2c(C)nn3c2nc(C)cc3N2CCC(C(=O)[O-])CC2)cc1OC	ZINC000006751420	132314977	/nfs/dbraw/zinc/31/49/77/132314977.db2.gz	DLHIMWIWHULFEV-UHFFFAOYSA-N	-1	0	410.474	3.331	10	0		HGAERM
CC(C)(C)OC(=O)Cn1cc(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)[O-])c1=O	ZINC000725261919	559167289	/nfs/dbraw/zinc/16/72/89/559167289.db2.gz	NJWVIQVYUMNPPX-UHFFFAOYSA-N	-1	0	413.348	3.454	10	0		HGAERM
C[C@@H](O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000014494784	560221925	/nfs/dbraw/zinc/22/19/25/560221925.db2.gz	YDUZXFXPORORCL-VJEDGTANSA-N	-1	0	422.566	3.382	10	0	in-vitro	HGAERM
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)CC(=O)[O-]	ZINC000002545937	568461837	/nfs/dbraw/zinc/46/18/37/568461837.db2.gz	GTGKYYIFCBBTFH-UXHICEINSA-N	-1	0	415.511	3.482	10	0		HGAERM
Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2ccccc2)cc1C(=O)[O-]	ZINC000064978965	569140738	/nfs/dbraw/zinc/14/07/38/569140738.db2.gz	MSDIVTXVZHOIOI-UHFFFAOYSA-N	-1	0	407.474	3.061	10	0		HGAERM
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	ZINC000095099755	569359037	/nfs/dbraw/zinc/35/90/37/569359037.db2.gz	BHQCQFFYRZLCQQ-VEOGCQOSSA-N	-1	0	408.579	3.449	10	0		HGAERM
O=C([O-])C[C@@H]1CCN(C(=O)c2cccnc2)C[C@@H]1CC1=NCCc2cc(F)ccc21	ZINC000049590587	291245029	/nfs/dbraw/zinc/24/50/29/291245029.db2.gz	DGVLVPNAXUQUDY-YJBOKZPZSA-N	-1	0	409.461	3.209	10	0		HGAERM
O=S(=O)([N-]C(NNc1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1	ZINC000020523381	558383990	/nfs/dbraw/zinc/38/39/90/558383990.db2.gz	XYFHZIAVOPYILJ-UHFFFAOYSA-N	-1	0	413.343	3.403	10	0		HGAERM
CCN(CC)C(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000585143223	558984186	/nfs/dbraw/zinc/98/41/86/558984186.db2.gz	KRPZCGRBVGXJET-HXUWFJFHSA-N	-1	0	410.470	3.237	10	0		HGAERM
CN(Cc1ccccc1)C(=O)c1ccc2c(c1)[n-]c(=S)n(C[C@@H]1CCCO1)c2=O	ZINC000003630201	568920967	/nfs/dbraw/zinc/92/09/67/568920967.db2.gz	LTZAIFYLSFOJNE-KRWDZBQOSA-N	-1	0	409.511	3.136	10	0		HGAERM
CCCCC(=O)Nc1cnc(N2CCN(c3ccc(F)cc3)CC2)c(C(=O)[O-])c1	ZINC000035511056	569043071	/nfs/dbraw/zinc/04/30/71/569043071.db2.gz	SOOZQUQFTPPTKZ-UHFFFAOYSA-N	-1	0	400.454	3.374	10	0		HGAERM
O=C(Nc1ccc(F)c(F)c1)c1c(=O)[nH]c2c(cnn2-c2ccc(F)cc2)c1[O-]	ZINC000065249956	569205994	/nfs/dbraw/zinc/20/59/94/569205994.db2.gz	QCSILMJOKWKIGG-UHFFFAOYSA-N	-1	0	400.316	3.089	10	0		HGAERM
CCc1ccc(OCc2nnc(SCC(=O)[O-])n2CC)c(Br)c1	ZINC000026469905	524008361	/nfs/dbraw/zinc/00/83/61/524008361.db2.gz	XXHJGDAXGQOBEH-UHFFFAOYSA-N	-1	0	400.298	3.379	10	0		HGAERM
C[S@@](=O)C1(C(=O)[O-])CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	ZINC000725241048	559068065	/nfs/dbraw/zinc/06/80/65/559068065.db2.gz	TTXHATDMHOKXKH-GDLZYMKVSA-N	-1	0	413.495	3.233	10	0		HGAERM
COc1ccc(Nc2nc(Cn3nc(C(=O)[O-])c4ccccc4c3=O)cs2)cc1	ZINC000006590825	569068695	/nfs/dbraw/zinc/06/86/95/569068695.db2.gz	KQXKGRBHYAVPMH-UHFFFAOYSA-N	-1	0	408.439	3.352	10	0		HGAERM
CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@]2(C(=O)[O-])C1	ZINC000141884827	569328036	/nfs/dbraw/zinc/32/80/36/569328036.db2.gz	PDROKDSVSPZZBT-WHSLLNHNSA-N	-1	0	404.463	3.013	10	0		HGAERM
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1[C@@H](CC(=O)NCc1ccccc1)C(=O)[O-]	ZINC000685961791	571314209	/nfs/dbraw/zinc/31/42/09/571314209.db2.gz	WKNCHGZKANJOLR-BPQIPLTHSA-N	-1	0	404.507	3.287	10	0		HGAERM
COc1ccc([C@@H](C)Nc2nc(OCC(=O)[O-])cc(C(F)(F)F)n2)cc1OC	ZINC000073708366	525166994	/nfs/dbraw/zinc/16/69/94/525166994.db2.gz	SZNFSIKGKHYNNP-SECBINFHSA-N	-1	0	401.341	3.149	10	0		HGAERM
CNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)CC1	ZINC000033115562	558761822	/nfs/dbraw/zinc/76/18/22/558761822.db2.gz	PHJLWDSIYZEMKO-UHFFFAOYSA-N	-1	0	415.334	3.089	10	0		HGAERM
C[C@H](NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O)c1ccc(Cl)cc1Cl	ZINC000003353258	568886151	/nfs/dbraw/zinc/88/61/51/568886151.db2.gz	NDIMEMBDCDDCMS-JTQLQIEISA-N	-1	0	420.252	3.279	10	0		HGAERM
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)CC(=O)[O-]	ZINC000008496787	569101269	/nfs/dbraw/zinc/10/12/69/569101269.db2.gz	GTGKYYIFCBBTFH-WOJBJXKFSA-N	-1	0	415.511	3.482	10	0		HGAERM
O=C([O-])c1cn([C@H]2CCCN(C(=O)OCc3ccccc3)C2)nc1C1CCOCC1	ZINC000584881185	558625008	/nfs/dbraw/zinc/62/50/08/558625008.db2.gz	OUXPKURZSQHGCW-SFHVURJKSA-N	-1	0	413.474	3.449	10	0		HGAERM
CN(C[C@@H]1COCCO1)c1ccc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000035510959	569043023	/nfs/dbraw/zinc/04/30/23/569043023.db2.gz	PDAVQQTXFVZTJZ-CQSZACIVSA-N	-1	0	404.850	3.142	10	0		HGAERM
CC(C)(C)OC(=O)N1CCc2c(sc(I)c2C(=O)[O-])C1	ZINC000725245765	559075554	/nfs/dbraw/zinc/07/55/54/559075554.db2.gz	GFFPJBYGEXPXHD-UHFFFAOYSA-N	-1	0	409.245	3.344	10	0		HGAERM
C[C@@H](O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000014494790	560221918	/nfs/dbraw/zinc/22/19/18/560221918.db2.gz	YDUZXFXPORORCL-CEEXITHGSA-N	-1	0	422.566	3.382	10	0	in-vitro	HGAERM
CCC(=O)Nc1cnc(N2CCN(c3cc(Cl)ccc3C)CC2)c(C(=O)[O-])c1	ZINC000035511046	569043025	/nfs/dbraw/zinc/04/30/25/569043025.db2.gz	BPRSVYOQKPWTRL-UHFFFAOYSA-N	-1	0	402.882	3.417	10	0		HGAERM
COc1ccc([C@@H](C)Nc2nc(OCC(=O)[O-])cc(-c3ccncc3)n2)cc1OC	ZINC000073708455	525166759	/nfs/dbraw/zinc/16/67/59/525166759.db2.gz	ZZNPSVZULZYUEW-CYBMUJFWSA-N	-1	0	410.430	3.192	10	0		HGAERM
Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1	ZINC000073710511	525737538	/nfs/dbraw/zinc/73/75/38/525737538.db2.gz	GVHJAPYXDNIUIV-UHFFFAOYSA-N	-1	0	422.460	3.381	10	0		HGAERM
C[C@@H](NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O)c1ccc(Cl)cc1Cl	ZINC000003353260	568886170	/nfs/dbraw/zinc/88/61/70/568886170.db2.gz	NDIMEMBDCDDCMS-SNVBAGLBSA-N	-1	0	420.252	3.279	10	0		HGAERM
O=C([O-])[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)c1c(Cl)cc(Cl)nc1Cl	ZINC000536959645	569064493	/nfs/dbraw/zinc/06/44/93/569064493.db2.gz	LJEMCMRLVJZVLM-STQMWFEESA-N	-1	0	419.648	3.455	10	0		HGAERM
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)[O-])O1	ZINC000253537492	569251063	/nfs/dbraw/zinc/25/10/63/569251063.db2.gz	GHPORMLBYXHFAV-JDXCFWIOSA-N	-1	0	416.514	3.240	10	0		HGAERM
CN(C)C(=O)[C@@H]1CC[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000675056890	569258260	/nfs/dbraw/zinc/25/82/60/569258260.db2.gz	YKHMRTBGQQRVNI-QVKFZJNVSA-N	-1	0	422.481	3.189	10	0		HGAERM
CC(C)(C)OC(=O)N1CCC(CN(CC(=O)[O-])C(=O)OCc2ccccc2)CC1	ZINC000642881907	569317388	/nfs/dbraw/zinc/31/73/88/569317388.db2.gz	BXADKKTWKJIQOE-UHFFFAOYSA-N	-1	0	406.479	3.357	10	0		HGAERM
CCCN(CCC)c1ncc(NS(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-]	ZINC000064472352	558264070	/nfs/dbraw/zinc/26/40/70/558264070.db2.gz	PGROUJQYYMUDER-UHFFFAOYSA-N	-1	0	407.492	3.216	10	0		HGAERM
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1[C@H](CC(=O)NCc1ccccc1)C(=O)[O-]	ZINC000685961798	571314164	/nfs/dbraw/zinc/31/41/64/571314164.db2.gz	WKNCHGZKANJOLR-NXHRZFHOSA-N	-1	0	404.507	3.287	10	0		HGAERM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000040164242	574414480	/nfs/dbraw/zinc/41/44/80/574414480.db2.gz	NVTDAUYTNRUBQY-QCICEKRZSA-N	-1	0	408.579	3.449	10	0	endogenous,in-man	HGAERM
COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cc(OC)cc(OC)c3)n2)c1	ZINC000073699573	525706968	/nfs/dbraw/zinc/70/69/68/525706968.db2.gz	PXHKVVPNLLPWDX-UHFFFAOYSA-N	-1	0	411.414	3.376	10	0		HGAERM
O=C([O-])c1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1	ZINC000000642908	568761063	/nfs/dbraw/zinc/76/10/63/568761063.db2.gz	SPPTWHFVYKCNNK-HXUWFJFHSA-N	-1	0	404.422	3.070	10	0	in-man	HGAERM
COC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@@H](Oc1nccc(C)n1)C(=O)[O-]	ZINC000334163657	568921571	/nfs/dbraw/zinc/92/15/71/568921571.db2.gz	ZXXFJJPVFPFJGP-SFHVURJKSA-N	-1	0	400.381	3.485	10	0		HGAERM
O=C([O-])[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1c(Cl)cc(Cl)nc1Cl	ZINC000536959640	569064453	/nfs/dbraw/zinc/06/44/53/569064453.db2.gz	LJEMCMRLVJZVLM-CHWSQXEVSA-N	-1	0	419.648	3.455	10	0		HGAERM
COc1ccc(C(=O)Nc2cnc(N(C)CCc3c(C)noc3C)c(C(=O)[O-])c2)cc1	ZINC000064978943	569140784	/nfs/dbraw/zinc/14/07/84/569140784.db2.gz	FULMEDCNTZYWIR-UHFFFAOYSA-N	-1	0	424.457	3.324	10	0		HGAERM
O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCN(c2ccccc2F)CC1	ZINC000035511059	132802334	/nfs/dbraw/zinc/80/23/34/132802334.db2.gz	HRJQMJFZHXWRLV-UHFFFAOYSA-N	-1	0	420.444	3.498	10	0		HGAERM
CC(C)(C)OC(=O)Cn1cc(-c2cccc(Br)c2)cc(C(=O)[O-])c1=O	ZINC000725262312	559169141	/nfs/dbraw/zinc/16/91/41/559169141.db2.gz	SIBKBIBHVOGRJX-UHFFFAOYSA-N	-1	0	408.248	3.318	10	0		HGAERM
O=C(Nc1ccc(F)c(Cl)c1)c1c[nH]nc1S(=O)(=O)[N-]c1ccc(F)cc1	ZINC000096361204	568739175	/nfs/dbraw/zinc/73/91/75/568739175.db2.gz	MUBWOQMRXBUEHS-UHFFFAOYSA-N	-1	0	412.805	3.394	10	0		HGAERM
CCOC(=O)C1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1	ZINC000064978547	569140611	/nfs/dbraw/zinc/14/06/11/569140611.db2.gz	XFEBLASMVYAFLX-UHFFFAOYSA-N	-1	0	411.458	3.120	10	0		HGAERM