smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(N1CCOCC1)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2cccc(F)c21	ZINC000000606171	132229048	/nfs/dbraw/zinc/22/90/48/132229048.db2.gz	AJTIJRUGVRMRDN-UHFFFAOYSA-N	0	0	410.409	2.711	1	0		HFAFRN
O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1	ZINC000004238900	132273534	/nfs/dbraw/zinc/27/35/34/132273534.db2.gz	QTTBVMQSTPRJPG-UHFFFAOYSA-N	0	0	405.483	2.800	1	0		HFAFRN
Cc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)N(C)CCO4)CC2)c1C	ZINC000006792440	132316589	/nfs/dbraw/zinc/31/65/89/132316589.db2.gz	OUWAPYUQLOCVIU-UHFFFAOYSA-N	0	0	415.559	2.951	3	0		HFAFRN
O=C(NC1CCCCCC1)c1nnsc1N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000008694640	557800440	/nfs/dbraw/zinc/80/04/40/557800440.db2.gz	PZYFFORNXLBEGM-LSDHHAIUSA-N	0	0	413.547	2.776	2	0		HFAFRN
CC(=O)OC[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2	ZINC000014437688	571705730	/nfs/dbraw/zinc/70/57/30/571705730.db2.gz	ZSECDNBADLTTJC-QZTJIDSGSA-N	0	0	400.427	2.717	1	0	endogenous,in-man	HFAFRN
CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2C1	ZINC000064373313	581099195	/nfs/dbraw/zinc/09/91/95/581099195.db2.gz	ZXEQISNRIFKVAM-LJQANCHMSA-N	0	0	408.545	2.520	1	0		HFAFRN
CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1	ZINC000004239160	132273528	/nfs/dbraw/zinc/27/35/28/132273528.db2.gz	UDOROTLWKKPXOU-UHFFFAOYSA-N	0	0	418.526	2.715	1	0		HFAFRN
COc1cc2ncnc(N3CCN(C(=S)Nc4ccccn4)CC3)c2cc1OC	ZINC000013491531	132455977	/nfs/dbraw/zinc/45/59/77/132455977.db2.gz	BXQZTLLDYAHCJP-UHFFFAOYSA-N	0	0	410.503	2.561	1	0		HFAFRN
COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCOCC4)nc32)cc1	ZINC000004238994	536551324	/nfs/dbraw/zinc/55/13/24/536551324.db2.gz	YIMSSNYBGQLBLO-UHFFFAOYSA-N	0	0	415.453	2.688	1	0		HFAFRN
O=C1[C@H]2[C@H](C(=O)N1C1CCCCC1)C1C=CC2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21	ZINC000002294256	557335083	/nfs/dbraw/zinc/33/50/83/557335083.db2.gz	MCOZDZJHNKOQRG-CVUDOADXSA-N	0	0	410.514	2.670	1	0		HFAFRN
O=C(COc1ccc(Cl)c(Cl)c1)NN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C1=O)C31CC1	ZINC000013154137	558524297	/nfs/dbraw/zinc/52/42/97/558524297.db2.gz	WCGRVNLSRBIWOI-CJXOWJITSA-N	0	0	407.253	2.601	1	0		HFAFRN
Cc1c(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)nnn1-c1ccc(Cl)cc1	ZINC000004942654	569323303	/nfs/dbraw/zinc/32/33/03/569323303.db2.gz	ZDXJGNAWRHPJLG-LSDHHAIUSA-N	0	0	409.877	2.650	2	0		HFAFRN
COc1cc(C[C@@H]2[C@@H](O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000013403759	574413258	/nfs/dbraw/zinc/41/32/58/574413258.db2.gz	SOCNBZCAGNYAED-VVBPWWLESA-N	0	0	402.443	2.807	1	0	endogenous,in-man	HFAFRN
COc1cc(/C=C2\C(=O)OC[C@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000095911961	291222702	/nfs/dbraw/zinc/22/27/02/291222702.db2.gz	KLWQXAUGGZISMO-NZOKEMKJSA-N	0	0	414.410	2.731	1	0	biogenic,in-vitro	HFAFRN
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)cc(CO)c1O	ZINC000084153869	291223643	/nfs/dbraw/zinc/22/36/43/291223643.db2.gz	NJSKZUXEYOTKJJ-ZYNNUQKQSA-N	0	0	418.442	2.691	1	0	biogenic,in-vitro	HFAFRN
C[C@]12C[C@H](c3ccc(N)cc3)C=C[C@@]1(O)Cc1c(cc3oc(CO)cc(O)c-3c1=O)O2	ZINC000085593558	291226673	/nfs/dbraw/zinc/22/66/73/291226673.db2.gz	MLKADBROPISOIG-CRPXVTAWSA-N	0	0	421.449	2.742	1	0	biogenic,in-vitro	HFAFRN
C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cn2)C[C@H](C)[NH2+]1	ZINC000001645208	132247417	/nfs/dbraw/zinc/24/74/17/132247417.db2.gz	VOYCIUPMLCDDCP-TXEJJXNPSA-N	0	0	414.412	2.549	1	0		HFAFRN
COc1ccccc1N1CCN(C[C@@H]2CN=C3c4ccccc4N(C)C(=O)N32)CC1	ZINC000003792464	132268837	/nfs/dbraw/zinc/26/88/37/132268837.db2.gz	WWUYCMFIAYLODE-KRWDZBQOSA-N	0	0	405.502	2.518	1	0		HFAFRN
COc1ccccc1N1CCN(C[C@H]2CSc3nc4ccccc4c(=O)n32)CC1	ZINC000013780715	132459348	/nfs/dbraw/zinc/45/93/48/132459348.db2.gz	CCITXUSEXHWNOM-INIZCTEOSA-N	0	0	408.527	2.874	1	0		HFAFRN
COc1cc2c(c(O)c1OC)N(C(C)=O)[C@H]1CC[C@@]34CCO[C@]35N(CC[C@@]215)CCC4	ZINC000013373718	560215327	/nfs/dbraw/zinc/21/53/27/560215327.db2.gz	RRBZDBHWSABCEC-AIZKBTNYSA-N	0	0	414.502	2.779	1	0	biogenic,in-vitro	HFAFRN
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H]3O[C@@H]3[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]12	ZINC000028824250	581098371	/nfs/dbraw/zinc/09/83/71/581098371.db2.gz	QBIRIYASLUPKQB-DFKPTBNOSA-N	0	0	414.498	2.980	1	0		HFAFRN
O=C(CCc1ccc(O)c2c1CCCO2)C[C@H](O)CCc1ccc(O)c(OCO)c1	ZINC000085626725	291227857	/nfs/dbraw/zinc/22/78/57/291227857.db2.gz	LKYIEKHIHVNQPM-QGZVFWFLSA-N	0	0	416.470	2.637	1	0	biogenic,in-vitro	HFAFRN
O=C(c1ccco1)N1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1	ZINC000004142775	132272107	/nfs/dbraw/zinc/27/21/07/132272107.db2.gz	BPTZRRPONMSESG-UHFFFAOYSA-N	0	0	400.438	2.941	3	0		HFAFRN
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1	ZINC000004239097	132273602	/nfs/dbraw/zinc/27/36/02/132273602.db2.gz	PRVUHVJRIHVGQV-UHFFFAOYSA-N	0	0	423.473	2.939	1	0		HFAFRN
Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)n1	ZINC000004859025	132290828	/nfs/dbraw/zinc/29/08/28/132290828.db2.gz	WHBRNQUOJFIMRM-UHFFFAOYSA-N	0	0	404.470	2.694	3	0		HFAFRN
CC[C@@H]1O[C@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@@]1(C)O	ZINC000013373889	571699088	/nfs/dbraw/zinc/69/90/88/571699088.db2.gz	GPXPJKFETRLRAS-DYGOJFEGSA-N	0	0	418.486	2.734	1	0	endogenous,in-man	HFAFRN
O=C([O-])c1cn([C@H]2C[C@H]2c2ccccc2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O	ZINC000026171723	132227390	/nfs/dbraw/zinc/22/73/90/132227390.db2.gz	FNNPFNDZIMUNOD-KXBFYZLASA-N	0	0	407.445	2.977	1	0		HFAFRN
O=C(CC[C@]1(Cc2ccccc2)CCC(=O)N1)N1CCN(c2ccccc2)C(=O)C1	ZINC000012041166	132353196	/nfs/dbraw/zinc/35/31/96/132353196.db2.gz	HAAUHRXTSOANCQ-DEOSSOPVSA-N	0	0	405.498	2.534	1	0		HFAFRN
CC(C)OC(=O)[C@H]1C(=O)[C@@](C)(O)C[C@H](C(=O)OC(C)C)[C@H]1c1ccc(N(C)C)cc1	ZINC000001097707	519752009	/nfs/dbraw/zinc/75/20/09/519752009.db2.gz	NCBVHAIPGVVKHY-LVBDUCALSA-N	0	0	419.518	2.696	1	0		HFAFRN
COc1ccc(CNC(=O)CN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)cc1	ZINC000006750277	536866480	/nfs/dbraw/zinc/86/64/80/536866480.db2.gz	GDTTWPKWKYDLBL-NRFANRHFSA-N	0	0	403.438	2.873	3	0		HFAFRN
CC[C@H]1O[C@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@@]1(C)O	ZINC000013373888	571698742	/nfs/dbraw/zinc/69/87/42/571698742.db2.gz	GPXPJKFETRLRAS-SLYQLZJRSA-N	0	0	418.486	2.734	1	0	endogenous,in-man	HFAFRN
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@@H]([C@@](C)(O)CCCCO)O3	ZINC000085595077	291214930	/nfs/dbraw/zinc/21/49/30/291214930.db2.gz	BOXWJDJXOPFDHF-AVRDEDQJSA-N	0	0	404.459	2.765	1	0	biogenic,in-vitro	HFAFRN
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)CC1	ZINC000004238814	132273381	/nfs/dbraw/zinc/27/33/81/132273381.db2.gz	FIMWGUVCIGQQOJ-UHFFFAOYSA-N	0	0	404.499	2.656	1	0		HFAFRN
O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C(=O)N2	ZINC000020556478	526727210	/nfs/dbraw/zinc/72/72/10/526727210.db2.gz	ZJJWTSMCCJGORW-UHFFFAOYSA-N	0	0	411.845	2.620	1	0		HFAFRN
Nc1nc2c(c(-c3ccccc3)n1)C(=O)c1ccc(OCCN3CCOCC3)cc1-2	ZINC000043204862	581093526	/nfs/dbraw/zinc/09/35/26/581093526.db2.gz	BCDASHXLAMCATI-UHFFFAOYSA-N	0	0	402.454	2.648	1	0		HFAFRN
O=C(NCCNC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)s1	ZINC000003948690	581102076	/nfs/dbraw/zinc/10/20/76/581102076.db2.gz	UCKHUNHXYMAFQM-UHFFFAOYSA-N	0	0	401.875	2.712	1	0	in-vivo	HFAFRN
Cc1sc2nc3c(C(=O)N4CCN(c5ccccn5)CC4)cccn3c(=O)c2c1C	ZINC000002461838	132254954	/nfs/dbraw/zinc/25/49/54/132254954.db2.gz	MATGGDPBZMQGHM-UHFFFAOYSA-N	0	0	419.510	2.883	3	0		HFAFRN
Cn1cc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c2ccccc21	ZINC000004239016	132273565	/nfs/dbraw/zinc/27/35/65/132273565.db2.gz	YHMUPKAMQAHKPT-UHFFFAOYSA-N	0	0	402.458	2.517	1	0		HFAFRN
O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1	ZINC000004238871	132273586	/nfs/dbraw/zinc/27/35/86/132273586.db2.gz	QMFNADVJTJLHOS-UHFFFAOYSA-N	0	0	413.481	2.798	1	0		HFAFRN
COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc21	ZINC000008592799	132330709	/nfs/dbraw/zinc/33/07/09/132330709.db2.gz	RNUPPVDFLNZCEO-UHFFFAOYSA-N	0	0	420.512	2.716	1	0		HFAFRN
Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C	ZINC000034391235	581092988	/nfs/dbraw/zinc/09/29/88/581092988.db2.gz	RLIRKBLVQDRMIA-UHFFFAOYSA-N	0	0	423.502	2.831	1	0		HFAFRN
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	ZINC000038991192	291221416	/nfs/dbraw/zinc/22/14/16/291221416.db2.gz	SSVDXCWSMBMTOV-DTGSAJLESA-N	0	0	420.502	2.578	1	0		HFAFRN
CCC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(C)cc1	ZINC000000644304	132229732	/nfs/dbraw/zinc/22/97/32/132229732.db2.gz	RNOZYDBKTZSOMN-UHFFFAOYSA-N	0	0	418.501	2.887	3	0		HFAFRN
COc1cc(C(=O)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]2CO)cc(OC)c1OC	ZINC000034105704	291222943	/nfs/dbraw/zinc/22/29/43/291222943.db2.gz	IHYABEGFQYPORI-VFCRVFHLSA-N	0	0	416.426	2.620	1	0	biogenic,in-vitro	HFAFRN
O=C(COC(=O)C12C[C@H]3C[C@H](CC(Cl)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000032910275	526906522	/nfs/dbraw/zinc/90/65/22/526906522.db2.gz	VNSYAQGELMOWKW-WFSAKUOBSA-N	0	0	403.866	2.916	1	0		HFAFRN
COc1cc2nc(N3CCN(C(=O)c4ccccc4C)CC3)nc(N)c2cc1OC	ZINC000013861652	536895331	/nfs/dbraw/zinc/89/53/31/536895331.db2.gz	MJAWHCZKGRSTLC-UHFFFAOYSA-N	0	0	407.474	2.500	1	0		HFAFRN
CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(N(CC)CC)cc1	ZINC000169293150	560762841	/nfs/dbraw/zinc/76/28/41/560762841.db2.gz	PINLPLCLAXZGLQ-AWWSKVOZSA-N	0	0	419.518	2.699	1	0		HFAFRN
CC(=O)N1CCN(Cc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1	ZINC000049053085	581093616	/nfs/dbraw/zinc/09/36/16/581093616.db2.gz	RTWSXNULYHCUKB-UHFFFAOYSA-N	0	0	413.481	2.601	1	0		HFAFRN
Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)o2)nc2nc(-c3ccco3)nn21	ZINC000013612539	581095945	/nfs/dbraw/zinc/09/59/45/581095945.db2.gz	OVXMBPFNWCSOMP-LLVKDONJSA-N	0	0	414.857	2.684	1	0		HFAFRN
COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1)CCC2	ZINC000013608872	581099640	/nfs/dbraw/zinc/09/96/40/581099640.db2.gz	RNQBSGBIXRVGAB-UHFFFAOYSA-N	0	0	420.465	2.707	1	0		HFAFRN
CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@H]1[NH3+]	ZINC000003817107	132268852	/nfs/dbraw/zinc/26/88/52/132268852.db2.gz	CRDOISUXUSUFLL-BDJLRTHQSA-N	0	0	403.454	2.746	1	0		HFAFRN
O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1	ZINC000004238918	132273613	/nfs/dbraw/zinc/27/36/13/132273613.db2.gz	DCDYYVFLCVBQSU-UHFFFAOYSA-N	0	0	413.481	2.933	1	0		HFAFRN
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963933	536895064	/nfs/dbraw/zinc/89/50/64/536895064.db2.gz	IKWCRLCFRBNCER-CMDGGOBGSA-N	0	0	419.485	2.591	1	0		HFAFRN
COc1cc(C[C@H]2[C@H](O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000014928892	571728551	/nfs/dbraw/zinc/72/85/51/571728551.db2.gz	SOCNBZCAGNYAED-WJONJSRFSA-N	0	0	402.443	2.807	1	0	endogenous,in-man	HFAFRN
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC[C@H]2C=CC=C[C@H]21)C(C)(C)C	ZINC000026654750	581092766	/nfs/dbraw/zinc/09/27/66/581092766.db2.gz	OPZPEVNITPMEEV-UAFMIMERSA-N	0	0	419.566	2.905	1	0		HFAFRN
CC[C@]1(OC(C)=O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OC)ccc2nc1-3	ZINC000013382856	291219786	/nfs/dbraw/zinc/21/97/86/291219786.db2.gz	DPHRQQLBEUIERE-QHCPKHFHSA-N	0	0	420.421	2.659	1	0	biogenic,in-vitro	HFAFRN
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CCC(=O)[C@]21C	ZINC000222165360	291221359	/nfs/dbraw/zinc/22/13/59/291221359.db2.gz	WRVBJIVZZAJHJM-ANLLKEILSA-N	0	0	418.486	2.787	1	0		HFAFRN
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c(OC)c2)cc2c1OCO2	ZINC000014437762	291223211	/nfs/dbraw/zinc/22/32/11/291223211.db2.gz	LSSNBHGWOAHIQS-LSDHHAIUSA-N	0	0	416.426	2.721	1	0	biogenic,in-vivo	HFAFRN
COc1cc(/C=C/COC(=O)Cc2cc3c(c(OC)c2)OCO3)cc2c1OCO2	ZINC000013406977	291222725	/nfs/dbraw/zinc/22/27/25/291222725.db2.gz	ZPJUGZJBVBQASU-ONEGZZNKSA-N	0	0	400.383	2.960	1	0	biogenic,in-vitro	HFAFRN
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)[C@H]4CCCO4)cc3)CC2)cc1	ZINC000004057449	534850776	/nfs/dbraw/zinc/85/07/76/534850776.db2.gz	MSHPIEADWLBKFT-JOCHJYFZSA-N	0	0	421.497	2.969	3	0		HFAFRN
CC(=O)OC[C@@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2	ZINC000014437692	571705848	/nfs/dbraw/zinc/70/58/48/571705848.db2.gz	ZSECDNBADLTTJC-ZWKOTPCHSA-N	0	0	400.427	2.717	1	0	endogenous,in-man	HFAFRN
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H]3O[C@@H]3[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12	ZINC000036288961	581098382	/nfs/dbraw/zinc/09/83/82/581098382.db2.gz	QBIRIYASLUPKQB-LQXHUBEDSA-N	0	0	414.498	2.980	1	0		HFAFRN
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H]3O[C@@H]3[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@H]12	ZINC000036288960	581098475	/nfs/dbraw/zinc/09/84/75/581098475.db2.gz	QBIRIYASLUPKQB-RWJJVRDBSA-N	0	0	414.498	2.980	1	0		HFAFRN
CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@@]21CO1	ZINC000014771140	291215756	/nfs/dbraw/zinc/21/57/56/291215756.db2.gz	BDIAUFOIMFAIPU-XGARDCMYSA-N	0	0	422.474	2.662	1	0	biogenic,in-vitro	HFAFRN
COc1ccc([C@@H](O)[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC	ZINC000035242226	291225596	/nfs/dbraw/zinc/22/55/96/291225596.db2.gz	YHXRGUWLQJECEW-RZTYQLBFSA-N	0	0	404.459	2.751	1	0	biogenic,in-vitro	HFAFRN
O=C(c1noc2ncnc(N3CCCC3)c12)N1CCN(c2ccc(Cl)cc2)CC1	ZINC000009688017	132342614	/nfs/dbraw/zinc/34/26/14/132342614.db2.gz	ZTJWWHNOINDNIS-UHFFFAOYSA-N	0	0	412.881	2.834	1	0		HFAFRN
COc1cc(C[C@@H]2[C@@H](Cc3ccc4c(c3)OCO4)CO[C@@H]2O)cc(OC)c1OC	ZINC000013403765	571700597	/nfs/dbraw/zinc/70/05/97/571700597.db2.gz	SOCNBZCAGNYAED-DMPWYTOCSA-N	0	0	402.443	2.807	1	0	endogenous,in-man	HFAFRN
C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(cccc3-c3nc4c(cccc4O2)[nH]c3=O)c1=O	ZINC000036770746	581094942	/nfs/dbraw/zinc/09/49/42/581094942.db2.gz	PAXKGQZKOJPPEG-OLZOCXBDSA-N	0	0	403.442	2.501	1	0		HFAFRN
CNC(=[NH2+])NC[C@]1(C)[C@H]2CC3=C(C(=O)[O-])[C@@H](O)C[C@]31[C@H](C)C[C@@H]2Cc1ccccc1	ZINC000085548988	291220848	/nfs/dbraw/zinc/22/08/48/291220848.db2.gz	AGPHWDLCBJODIM-YCDBVUEASA-N	0	0	411.546	2.787	1	0	biogenic,in-vitro	HFAFRN
COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c3c2CC[C@@H](O)O3)ccc1O	ZINC000085626701	291223187	/nfs/dbraw/zinc/22/31/87/291223187.db2.gz	ZBMPEHDDSMHNHD-VGSWGCGISA-N	0	0	416.470	2.635	1	0	biogenic,in-vitro	HFAFRN
COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@H]1CO2)[C@H]1[C@@H](O4)C1(C)C	ZINC000095486269	291224047	/nfs/dbraw/zinc/22/40/47/291224047.db2.gz	HJDODWXISWRQIF-JOXJFCDYSA-N	0	0	410.422	2.812	1	0	biogenic,in-vitro	HFAFRN
C[C@@H](O)c1nccc(N2CCN(c3nc(C(F)(F)F)cc(C(F)(F)F)n3)CC2)n1	ZINC000013472164	132455625	/nfs/dbraw/zinc/45/56/25/132455625.db2.gz	RXLXTRACRNDDLO-SECBINFHSA-N	0	0	422.333	2.684	1	0		HFAFRN
COCc1ccc(COC(C)=O)c2c1C(=O)[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2	ZINC000015151116	560228934	/nfs/dbraw/zinc/22/89/34/560228934.db2.gz	FJOPARPZJSUZSY-GHTZIAJQSA-N	0	0	420.458	2.525	1	0	biogenic,in-vitro	HFAFRN
COc1cc(OC)c2c(c1)OC(=O)C1C2C2C(=O)Oc3cc(OC)cc(OC)c3C12	ZINC000095912860	291223537	/nfs/dbraw/zinc/22/35/37/291223537.db2.gz	YXHSZEJSDPGOHL-UHFFFAOYSA-N	0	0	412.394	2.672	1	0	biogenic,in-vitro	HFAFRN
CCc1c(C)nc2ncnn2c1N1CCC[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)C1	ZINC000004898160	536072527	/nfs/dbraw/zinc/07/25/27/536072527.db2.gz	ZKNIZOCDTAATOY-MRXNPFEDSA-N	0	0	421.505	2.809	3	0		HFAFRN
COC(=O)[C@H]1S[C@@]2(C(F)F)C[C@]1(O)c1c(OC)c3ccoc3c(OC)c1O2	ZINC000005244003	557641323	/nfs/dbraw/zinc/64/13/23/557641323.db2.gz	QPGBDFOJDNQWAO-XOKHGSTOSA-N	0	0	402.371	2.670	2	0		HFAFRN
COc1cc(C[C@H]2[C@@H](Cc3ccc4c(c3)OCO4)CO[C@@H]2O)cc(OC)c1OC	ZINC000013403772	571700591	/nfs/dbraw/zinc/70/05/91/571700591.db2.gz	SOCNBZCAGNYAED-WCJKSRRJSA-N	0	0	402.443	2.807	1	0	endogenous,in-man	HFAFRN
CC(=O)N[C@H]1[C@H](OCCCc2ccc(-c3ccccc3)cc2)C=C(C(=O)[O-])C[C@@H]1[NH3+]	ZINC000003833966	581098599	/nfs/dbraw/zinc/09/85/99/581098599.db2.gz	WLWJACADVNSTQF-YTFSRNRJSA-N	0	0	408.498	2.918	1	0		HFAFRN
CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1	ZINC000043073734	581096214	/nfs/dbraw/zinc/09/62/14/581096214.db2.gz	ZMVDAQVAKLTNRL-UHFFFAOYSA-N	0	0	409.559	2.998	1	0		HFAFRN
CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)c(CCCO)c(=O)c3c2OC2CCCC2)O1	ZINC000085594474	291216738	/nfs/dbraw/zinc/21/67/38/291216738.db2.gz	NTKIRBAUZOMNNZ-IBGZPJMESA-N	0	0	418.486	2.606	1	0	biogenic,in-vitro	HFAFRN
O=C([O-])c1cn([C@@H]2C[C@@H]2c2ccccc2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O	ZINC000026171713	132227441	/nfs/dbraw/zinc/22/74/41/132227441.db2.gz	FNNPFNDZIMUNOD-DNVCBOLYSA-N	0	0	407.445	2.977	1	0		HFAFRN
COc1ccccc1N1CCN(C(=O)Cn2ncc3c2c2ccccc2oc3=O)CC1	ZINC000006745773	132314628	/nfs/dbraw/zinc/31/46/28/132314628.db2.gz	DUWNMUGUUAXQPS-UHFFFAOYSA-N	0	0	418.453	2.500	1	0		HFAFRN
O=C(COc1ccc(Cl)c(Cl)c1)NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]2C1=O)C31CC1	ZINC000005101815	557635721	/nfs/dbraw/zinc/63/57/21/557635721.db2.gz	WCGRVNLSRBIWOI-OJXGSEEGSA-N	0	0	407.253	2.601	1	0		HFAFRN
COc1ccc([C@@H](O)[C@@H]2CO[C@@H](c3ccc(OC)c(OC)c3)[C@@H]2CO)cc1OC	ZINC000014435796	560221295	/nfs/dbraw/zinc/22/12/95/560221295.db2.gz	YHXRGUWLQJECEW-AJAKECSLSA-N	0	0	404.459	2.751	1	0	in-vitro	HFAFRN
COc1cc(C[C@H]2[C@@H](O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000013403754	574413234	/nfs/dbraw/zinc/41/32/34/574413234.db2.gz	SOCNBZCAGNYAED-MCFFVMPBSA-N	0	0	402.443	2.807	1	0	endogenous,in-man	HFAFRN
Cc1n[nH]c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12	ZINC000003945461	581091425	/nfs/dbraw/zinc/09/14/25/581091425.db2.gz	HSCPAFQDYZFJML-UHFFFAOYSA-N	0	0	409.475	2.820	1	0		HFAFRN
Cc1nc2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2n1C	ZINC000038449604	581093945	/nfs/dbraw/zinc/09/39/45/581093945.db2.gz	FUUMHDABRAONFV-UHFFFAOYSA-N	0	0	423.502	2.831	1	0		HFAFRN
O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCn3ccnc3)ccc1-2	ZINC000013652909	581101216	/nfs/dbraw/zinc/10/12/16/581101216.db2.gz	QCWLOIVYNILCTC-UHFFFAOYSA-N	0	0	420.494	2.664	1	0		HFAFRN
COc1cc(OC)c2c(c1)OC(=O)[C@H]1[C@H]2[C@@H]2c3c(OC)cc(OC)cc3OC(=O)[C@H]12	ZINC000095912859	291223507	/nfs/dbraw/zinc/22/35/07/291223507.db2.gz	AJGYEZXSFZCVBW-YRPNKDGESA-N	0	0	412.394	2.672	1	0	biogenic,in-vitro	HFAFRN
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2O)cc1OC	ZINC000015271785	291224707	/nfs/dbraw/zinc/22/47/07/291224707.db2.gz	DXVIBUVPWYGAJO-UHFFFAOYSA-N	0	0	404.371	2.914	1	0	biogenic,in-vitro	HFAFRN
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccccc3)c2=O)cc1	ZINC000004239122	132273590	/nfs/dbraw/zinc/27/35/90/132273590.db2.gz	LLMXXZIHKOCISK-UHFFFAOYSA-N	0	0	415.453	2.688	1	0		HFAFRN
CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(N(CC)CC)cc1	ZINC000169293147	560762820	/nfs/dbraw/zinc/76/28/20/560762820.db2.gz	PINLPLCLAXZGLQ-GLHSZLCASA-N	0	0	419.518	2.699	1	0		HFAFRN
COc1cc(C[C@H]2[C@H](O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000058539549	571770974	/nfs/dbraw/zinc/77/09/74/571770974.db2.gz	SOCNBZCAGNYAED-XCGNWRKASA-N	0	0	402.443	2.807	1	0	endogenous,in-man	HFAFRN
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]2C=CC=C[C@@H]21)C(C)(C)C	ZINC000026654735	581092710	/nfs/dbraw/zinc/09/27/10/581092710.db2.gz	OPZPEVNITPMEEV-ZGXWSNOMSA-N	0	0	419.566	2.905	1	0		HFAFRN
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC[C@H]2C=CC=C[C@@H]21)C(C)(C)C	ZINC000026654740	581092741	/nfs/dbraw/zinc/09/27/41/581092741.db2.gz	OPZPEVNITPMEEV-YSTOQKLRSA-N	0	0	419.566	2.905	1	0		HFAFRN
CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1	ZINC000042887757	581093544	/nfs/dbraw/zinc/09/35/44/581093544.db2.gz	KWQQYOALARJKSN-UHFFFAOYSA-N	0	0	407.478	2.526	1	0		HFAFRN
CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1	ZINC000084475335	581093948	/nfs/dbraw/zinc/09/39/48/581093948.db2.gz	LZKWIVVYYCOOGQ-UHFFFAOYSA-N	0	0	414.955	2.699	1	0		HFAFRN
CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2C1	ZINC000058592607	581099217	/nfs/dbraw/zinc/09/92/17/581099217.db2.gz	ZXEQISNRIFKVAM-IBGZPJMESA-N	0	0	408.545	2.520	1	0		HFAFRN
CC(=O)O[C@@H]1C[C@@H](C[C@H]2CC=CC(=O)O2)O[C@H](/C=C/c2ccccc2)[C@H]1OC(C)=O	ZINC000084154387	291215751	/nfs/dbraw/zinc/21/57/51/291215751.db2.gz	DNLFPYLWKUTPFH-GJFJUKHVSA-N	0	0	414.454	2.983	1	0	biogenic,in-vitro	HFAFRN
COc1cc(C[C@H]2COC[C@@H]2[C@@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	ZINC000015271132	291223198	/nfs/dbraw/zinc/22/31/98/291223198.db2.gz	COTCWLNCVLHGEY-AVYPCKFXSA-N	0	0	420.458	2.671	1	0	biogenic,in-vitro	HFAFRN
COc1ccc([C@@H](O)[C@@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC	ZINC000039289637	291225591	/nfs/dbraw/zinc/22/55/91/291225591.db2.gz	YHXRGUWLQJECEW-LGFFLQIISA-N	0	0	404.459	2.751	1	0	biogenic,in-vitro	HFAFRN
Cc1nc2cc(N3CCOCC3)c(NC(=O)C3CC3)cc2c(=O)n1Cc1ccccc1	ZINC000001360565	132244673	/nfs/dbraw/zinc/24/46/73/132244673.db2.gz	ZRPJBGGIHLJGBR-UHFFFAOYSA-N	0	0	418.497	2.938	3	0		HFAFRN
O=C(CC[C@@]1(Cc2ccccc2)CCC(=O)N1)N1CCN(c2ccccc2)C(=O)C1	ZINC000012041164	132353258	/nfs/dbraw/zinc/35/32/58/132353258.db2.gz	HAAUHRXTSOANCQ-XMMPIXPASA-N	0	0	405.498	2.534	1	0		HFAFRN
O=C([C@H](O)c1ccc(Br)cc1)N1CCN(c2ccc3n[nH]cc3c2)CC1	ZINC000028891580	132494346	/nfs/dbraw/zinc/49/43/46/132494346.db2.gz	XWMMNGXDPDSMBN-GOSISDBHSA-N	0	0	415.291	2.708	1	0		HFAFRN
Cc1cc(C)n(-c2cc(NC(=O)CN3CCCOCC3)nc(-c3ccc(C)o3)n2)n1	ZINC000014975548	581091530	/nfs/dbraw/zinc/09/15/30/581091530.db2.gz	MJCNLEGNWBNHCX-UHFFFAOYSA-N	0	0	410.478	2.508	1	0		HFAFRN
COc1cc(CC[C@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OC)c2)ccc1O	ZINC000005999087	291223190	/nfs/dbraw/zinc/22/31/90/291223190.db2.gz	UEKHBUNMFZUBFK-IRXDYDNUSA-N	0	0	406.475	2.801	1	0	endogenous,in-man	HFAFRN
COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c(O)c(OC)c2)cc2c1OCO2	ZINC000014437794	291223226	/nfs/dbraw/zinc/22/32/26/291223226.db2.gz	PXGBYNPVEFKJGA-CABCVRRESA-N	0	0	416.426	2.721	1	0	biogenic,in-vitro	HFAFRN
O=C(N1CCOCC1)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccc(F)cc21	ZINC000000606168	132229050	/nfs/dbraw/zinc/22/90/50/132229050.db2.gz	RWUOGVWORJUNJA-UHFFFAOYSA-N	0	0	410.409	2.711	1	0		HFAFRN
O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1	ZINC000004238979	132273572	/nfs/dbraw/zinc/27/35/72/132273572.db2.gz	VKPNNGXIHYVTJH-UHFFFAOYSA-N	0	0	411.512	2.861	1	0		HFAFRN
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)CC1	ZINC000004239094	132273616	/nfs/dbraw/zinc/27/36/16/132273616.db2.gz	RXKZSFOGFFQEPP-UHFFFAOYSA-N	0	0	424.555	2.777	1	0		HFAFRN
O=C1c2ccccc2S(=O)(=O)c2cc(N3CCN(c4ccccn4)CC3)ccc21	ZINC000012479404	132360970	/nfs/dbraw/zinc/36/09/70/132360970.db2.gz	MCJPBVZINMZLBN-UHFFFAOYSA-N	0	0	405.479	2.785	3	0		HFAFRN
COc1ccccc1CNC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O	ZINC000020574610	524462010	/nfs/dbraw/zinc/46/20/10/524462010.db2.gz	FRHLEDNUSJFQPQ-UHFFFAOYSA-N	0	0	422.416	2.906	1	0		HFAFRN
COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)cc1	ZINC000004239144	536550343	/nfs/dbraw/zinc/55/03/43/536550343.db2.gz	CQCAVFDLBKHUFL-UHFFFAOYSA-N	0	0	421.482	2.749	1	0		HFAFRN
CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(N(CC)CC)cc1	ZINC000169293148	560762831	/nfs/dbraw/zinc/76/28/31/560762831.db2.gz	PINLPLCLAXZGLQ-VLVHOKLOSA-N	0	0	419.518	2.699	1	0		HFAFRN
COc1ccc(C(=O)OC[C@@H]2[C@H](O)CO[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	ZINC000086024300	291224829	/nfs/dbraw/zinc/22/48/29/291224829.db2.gz	NOFBZKYDNAOAQJ-WHSLLNHNSA-N	0	0	418.442	2.626	1	0	biogenic,in-vitro	HFAFRN
O=c1oc2cc(Br)cnc2n1CCN1CCN(c2ccccc2)CC1	ZINC000027557574	132227549	/nfs/dbraw/zinc/22/75/49/132227549.db2.gz	SYYLHCYCFMXSON-UHFFFAOYSA-N	0	0	403.280	2.574	1	0		HFAFRN
O=c1cc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=O)n1Cc1ccc(F)cc1	ZINC000004033634	132269721	/nfs/dbraw/zinc/26/97/21/132269721.db2.gz	CBWXPRLZOGUFJU-UHFFFAOYSA-N	0	0	414.868	2.704	3	0		HFAFRN
COc1c(OCCCO)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO	ZINC000085632999	291222734	/nfs/dbraw/zinc/22/27/34/291222734.db2.gz	WPRBWOYIVUPLSP-UHFFFAOYSA-N	0	0	416.426	2.697	1	0	biogenic,in-vitro	HFAFRN
COc1cc(C(=O)O[C@@H]2CC(C)=C[C@@H](O)[C@@]3(C)C(=O)C[C@](O)(C(C)C)[C@H]23)ccc1O	ZINC000095912665	291222938	/nfs/dbraw/zinc/22/29/38/291222938.db2.gz	OBKNOQAROVHENZ-DCPIRQFCSA-N	0	0	418.486	2.620	1	0	biogenic,in-vitro	HFAFRN
C/C(=C\CC/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1)CO	ZINC000095911606	291214102	/nfs/dbraw/zinc/21/41/02/291214102.db2.gz	OIPUYBHQDRXDMA-XMSDZGCQSA-N	0	0	421.559	2.948	1	0	biogenic,in-vitro	HFAFRN
CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2	ZINC000038654668	291216047	/nfs/dbraw/zinc/21/60/47/291216047.db2.gz	XLACUABANMZLCJ-XGARDCMYSA-N	0	0	422.474	2.662	1	0	biogenic,in-vitro	HFAFRN
CC1(C)OC[C@]2(O1)[C@H](OC(=O)c1ccccc1)C=C[C@H](OC(=O)c1ccccc1)[C@H]2O	ZINC000095912686	291217634	/nfs/dbraw/zinc/21/76/34/291217634.db2.gz	GUXOSGKSWVTZQO-SMOZNVCYSA-N	0	0	424.449	2.890	1	0	biogenic,in-vitro	HFAFRN
CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(C)(C)C)cn2)CC1	ZINC000001483663	132247047	/nfs/dbraw/zinc/24/70/47/132247047.db2.gz	DUUJMPIXYXSNPO-UHFFFAOYSA-N	0	0	424.549	2.788	1	0		HFAFRN
Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1	ZINC000004789793	132288715	/nfs/dbraw/zinc/28/87/15/132288715.db2.gz	PREWUAKZPDMIEV-UHFFFAOYSA-N	0	0	402.491	2.789	3	0		HFAFRN
Nc1nc(-c2cccc(N3CCC4(CC3)OCCO4)c2)cc2nc(-c3ccco3)nn21	ZINC000028117727	581093589	/nfs/dbraw/zinc/09/35/89/581093589.db2.gz	NWSAWRUURIEZGD-UHFFFAOYSA-N	0	0	418.457	2.977	1	0		HFAFRN
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1ccc2c(c1)OCO2	ZINC000027555931	581097973	/nfs/dbraw/zinc/09/79/73/581097973.db2.gz	JFSKMFUZQHKBNN-INIZCTEOSA-N	0	0	403.475	2.887	1	0		HFAFRN
NS(=O)(=O)c1cc2c(cc1Cl)C(=O)N(c1ccc(C(F)(F)F)cc1)NC2	ZINC000028087562	132492351	/nfs/dbraw/zinc/49/23/51/132492351.db2.gz	VNTDAFBSXXACLI-UHFFFAOYSA-N	0	0	405.785	2.671	1	0		HFAFRN
CC[C@@H]1O[C@@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@@]1(C)O	ZINC000014857442	571726014	/nfs/dbraw/zinc/72/60/14/571726014.db2.gz	GPXPJKFETRLRAS-XDOJHVPMSA-N	0	0	418.486	2.734	1	0	endogenous,in-man	HFAFRN
Nc1cc(C(=O)N2CCSCC2)cc2nc(-c3ccc(Br)o3)nn21	ZINC000026997298	581093522	/nfs/dbraw/zinc/09/35/22/581093522.db2.gz	RDPMRMYENXQAQU-UHFFFAOYSA-N	0	0	408.281	2.523	1	0		HFAFRN
Cn1c(=O)[nH]c(N2CCC(C(=O)c3ccccc3)CC2)c(Cc2ccccc2)c1=O	ZINC000028708006	581099837	/nfs/dbraw/zinc/09/98/37/581099837.db2.gz	HWBKVSJEPQPOTJ-UHFFFAOYSA-N	0	0	403.482	2.764	1	0		HFAFRN
O=C([O-])c1cn([C@H]2C[C@@H]2c2ccccc2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O	ZINC000026171718	132227276	/nfs/dbraw/zinc/22/72/76/132227276.db2.gz	FNNPFNDZIMUNOD-BEFAXECRSA-N	0	0	407.445	2.977	1	0		HFAFRN
C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cn2)C[C@@H](C)[NH2+]1	ZINC000001645209	132247464	/nfs/dbraw/zinc/24/74/64/132247464.db2.gz	VOYCIUPMLCDDCP-VXGBXAGGSA-N	0	0	414.412	2.549	1	0		HFAFRN
O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1	ZINC000004239115	132273554	/nfs/dbraw/zinc/27/35/54/132273554.db2.gz	IWQWULDHCYTZAJ-UHFFFAOYSA-N	0	0	423.473	2.939	1	0		HFAFRN
COCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc32)CC1	ZINC000020564298	523890184	/nfs/dbraw/zinc/89/01/84/523890184.db2.gz	TWJAQBGVSNDSHZ-UHFFFAOYSA-N	0	0	422.533	2.720	1	0		HFAFRN
Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)N3CCOCC3)C1)nnc2C	ZINC000020564701	525938948	/nfs/dbraw/zinc/93/89/48/525938948.db2.gz	QGCGNBXAZLHSKP-SFHVURJKSA-N	0	0	420.517	2.508	1	0		HFAFRN
COc1ccc(CNC(=O)CN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)cc1	ZINC000006750276	536867751	/nfs/dbraw/zinc/86/77/51/536867751.db2.gz	GDTTWPKWKYDLBL-OAQYLSRUSA-N	0	0	403.438	2.873	3	0		HFAFRN
COc1cc([C@@H](O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000005999010	560204181	/nfs/dbraw/zinc/20/41/81/560204181.db2.gz	UNWCWBJEKCTIML-PNHOKKKMSA-N	0	0	416.426	2.506	1	0	in-vitro	HFAFRN
COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C\[C@@H](O)COc1ccccc1	ZINC000011616609	560211436	/nfs/dbraw/zinc/21/14/36/560211436.db2.gz	PTOJVMZPWPAXER-QPZZQAEFSA-N	0	0	400.471	2.603	1	0	in-vitro	HFAFRN
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1	ZINC000004238338	132273315	/nfs/dbraw/zinc/27/33/15/132273315.db2.gz	CNBNTFSWIBDFRN-UHFFFAOYSA-N	0	0	403.417	2.818	1	0		HFAFRN
C[C@H]1CN(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)c2cc(Cl)ccc2O1	ZINC000006797642	132317036	/nfs/dbraw/zinc/31/70/36/132317036.db2.gz	IKAZLTFVFRVXPT-AWEZNQCLSA-N	0	0	408.882	2.600	3	0		HFAFRN
COc1ccccc1N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1	ZINC000004033658	537071358	/nfs/dbraw/zinc/07/13/58/537071358.db2.gz	NHUNEEVFTIQJFL-UHFFFAOYSA-N	0	0	412.877	2.514	3	0		HFAFRN
CC[C@H]1O[C@@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@@]1(C)O	ZINC000014857444	571726090	/nfs/dbraw/zinc/72/60/90/571726090.db2.gz	GPXPJKFETRLRAS-SPZUWDJKSA-N	0	0	418.486	2.734	1	0	endogenous,in-man	HFAFRN
CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc1	ZINC000045286868	581098372	/nfs/dbraw/zinc/09/83/72/581098372.db2.gz	MDCMULVKRBERMG-UHFFFAOYSA-N	0	0	407.459	2.839	1	0		HFAFRN
COc1cc(/C=C/CO)cc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2CO	ZINC000015161131	291223531	/nfs/dbraw/zinc/22/35/31/291223531.db2.gz	DKHAWRPWAKXFNA-MGSHXDRLSA-N	0	0	402.443	2.936	1	0	biogenic,in-vitro	HFAFRN
COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O	ZINC000085596683	291223535	/nfs/dbraw/zinc/22/35/35/291223535.db2.gz	AHXPKSKSYBVQBI-BQFCYCMXSA-N	0	0	420.458	2.657	1	0	biogenic,in-vitro	HFAFRN
O=C([O-])c1cn(-c2ccc(F)cc2)c2c(F)c(N3CC[NH2+]CC3)c(F)cc2c1=O	ZINC000005933470	132308683	/nfs/dbraw/zinc/30/86/83/132308683.db2.gz	UZMFIWOHBVVVQV-UHFFFAOYSA-N	0	0	403.360	2.516	1	0		HFAFRN
CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	ZINC000095099163	560062631	/nfs/dbraw/zinc/06/26/31/560062631.db2.gz	DBGQLXXAKKEGFX-KFUQAJKQSA-N	0	0	402.531	2.870	1	0	biogenic,in-vitro	HFAFRN
COc1cc(O)c(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1O	ZINC000015271513	560230142	/nfs/dbraw/zinc/23/01/42/560230142.db2.gz	GSDPDMPAMXKDMZ-UHFFFAOYSA-N	0	0	404.371	2.914	1	0	biogenic,in-vitro	HFAFRN
C/C(c1cc(CNC(=O)c2ccncc2)c[nH]1)=C1\c2cc(NC(N)=O)ccc2NC1=O	ZINC000014962736	581091916	/nfs/dbraw/zinc/09/19/16/581091916.db2.gz	AWQLNADWVBCMHO-UNOMPAQXSA-N	0	0	416.441	2.713	1	0		HFAFRN
Nc1nc2c(c(-c3ccccc3)n1)C(=O)c1ccc(NCCN3CCOCC3)cc1-2	ZINC000049071334	581093516	/nfs/dbraw/zinc/09/35/16/581093516.db2.gz	DSTDWPJEOBCICR-UHFFFAOYSA-N	0	0	401.470	2.681	1	0		HFAFRN
O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1	ZINC000004238380	132273332	/nfs/dbraw/zinc/27/33/32/132273332.db2.gz	VNCUTURSQHVXNR-UHFFFAOYSA-N	0	0	421.407	2.958	1	0		HFAFRN
COc1cc2ncnc(N3CCN(C(=O)NCc4ccsc4)CC3)c2cc1OC	ZINC000013491530	132455904	/nfs/dbraw/zinc/45/59/04/132455904.db2.gz	CTSUBXDMAKHRNI-UHFFFAOYSA-N	0	0	413.503	2.740	1	0		HFAFRN
Cc1cnc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)s1	ZINC000043200597	581094062	/nfs/dbraw/zinc/09/40/62/581094062.db2.gz	ODONICFHLYWURU-LBPRGKRZSA-N	0	0	416.486	2.924	1	0		HFAFRN
O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1	ZINC000045497435	581101551	/nfs/dbraw/zinc/10/15/51/581101551.db2.gz	OEVBGOMMLVZIHM-CQSZACIVSA-N	0	0	420.395	2.814	1	0		HFAFRN
CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	ZINC000040412612	290688110	/nfs/dbraw/zinc/68/81/10/290688110.db2.gz	LUCBGVQZYRKKHI-KFOIKILMSA-N	0	0	404.547	2.662	1	0	biogenic,in-vitro	HFAFRN
CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)ccc21	ZINC000006728997	132313903	/nfs/dbraw/zinc/31/39/03/132313903.db2.gz	LGOMSEADRVSRFE-KRWDZBQOSA-N	0	0	413.543	2.803	1	0		HFAFRN
NC(=O)c1ccccc1NC(=O)CN1c2ccccc2S(=O)(=O)c2ccccc21	ZINC000006915199	132320602	/nfs/dbraw/zinc/32/06/02/132320602.db2.gz	GUCXHSYGJVUVNF-UHFFFAOYSA-N	0	0	407.451	2.709	1	0		HFAFRN
COc1ccccc1N1CCN(C(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c32)CC1	ZINC000008596392	132331022	/nfs/dbraw/zinc/33/10/22/132331022.db2.gz	PKKUSFNJGSTSOG-UHFFFAOYSA-N	0	0	424.501	2.925	1	0		HFAFRN
CCOC(=O)C1=C(C)c2ccccc2N(S(=O)(=O)C(F)(F)F)[C@H]1C(=O)OCC	ZINC000013814040	132459521	/nfs/dbraw/zinc/45/95/21/132459521.db2.gz	QRWJXHRRQAKUBT-CQSZACIVSA-N	0	0	421.393	2.625	3	0		HFAFRN
C/C(c1cc(CNC(=O)c2cccnc2)c[nH]1)=C1\c2cc(NC(N)=O)ccc2NC1=O	ZINC000014962740	581091933	/nfs/dbraw/zinc/09/19/33/581091933.db2.gz	NTOPCHNZZCMHKE-UNOMPAQXSA-N	0	0	416.441	2.713	1	0		HFAFRN
COC[C@@H]1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1	ZINC000003991481	581093545	/nfs/dbraw/zinc/09/35/45/581093545.db2.gz	YKCZVFYOXMAMHO-NSHDSACASA-N	0	0	420.267	2.585	1	0		HFAFRN
CCC(C)(C)C(=O)C(=O)N1CCC[C@@H]1C(=O)OCCCc1ccc2c(c1)OCO2	ZINC000027555929	581097982	/nfs/dbraw/zinc/09/79/82/581097982.db2.gz	JFSKMFUZQHKBNN-MRXNPFEDSA-N	0	0	403.475	2.887	1	0		HFAFRN
COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc3c(c(OC)c2)OCO3)cc2c1OCO2	ZINC000014437799	291223242	/nfs/dbraw/zinc/22/32/42/291223242.db2.gz	SPICWNPCROOQRU-CABCVRRESA-N	0	0	414.410	2.736	1	0	biogenic,in-vitro	HFAFRN
COc1cc(-c2coc3c(O)c4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC	ZINC000095919010	291222672	/nfs/dbraw/zinc/22/26/72/291222672.db2.gz	DMGNBUHUECXTQN-UHFFFAOYSA-N	0	0	402.355	2.929	1	0	biogenic,in-vitro	HFAFRN
C[C@]12C[C@@H](c3ccc(N)cc3)CC[C@@]1(O)Cc1c(cc3oc(CO)cc(O)c-3c1=O)O2	ZINC000085593555	291226712	/nfs/dbraw/zinc/22/67/12/291226712.db2.gz	ROQCTIVJIMNTAE-NGSRUVMCSA-N	0	0	423.465	2.966	1	0	biogenic,in-vitro	HFAFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C)CC3)c(F)c2)C(=O)O1	ZINC000027408790	132491039	/nfs/dbraw/zinc/49/10/39/132491039.db2.gz	DTEBZZJVZMRGLM-KRWDZBQOSA-N	0	0	414.437	2.877	1	0		HFAFRN
CN(C)C(=O)c1cc2ncc(C(=O)NCc3cc(-c4cccs4)on3)cc2n1C	ZINC000072323448	524020442	/nfs/dbraw/zinc/02/04/42/524020442.db2.gz	AOEDPPBNAWETLU-UHFFFAOYSA-N	0	0	409.471	2.922	2	0		HFAFRN
Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@@H](C(=O)N3CCOCC3)C1)nnc2C	ZINC000020564699	525938639	/nfs/dbraw/zinc/93/86/39/525938639.db2.gz	QGCGNBXAZLHSKP-GOSISDBHSA-N	0	0	420.517	2.508	1	0		HFAFRN
CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCc1ccoc1	ZINC000015159148	291216065	/nfs/dbraw/zinc/21/60/65/291216065.db2.gz	PHOWZNFLUQUNMX-VWCSCAALSA-N	0	0	404.459	2.586	1	0	biogenic,in-vitro	HFAFRN
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc3c(cc2O)OCO3)cc(OC)c1OC	ZINC000014437726	291223202	/nfs/dbraw/zinc/22/32/02/291223202.db2.gz	LDENFUOBLMHVHK-LSDHHAIUSA-N	0	0	416.426	2.721	1	0	biogenic,in-vitro	HFAFRN
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@]1(O)CCC[C@@H]2C1=CC(=O)OC1	ZINC000085491481	291226728	/nfs/dbraw/zinc/22/67/28/291226728.db2.gz	SPMVDTKQQAOBNQ-GRVQOVICSA-N	0	0	404.547	2.967	1	0	biogenic,in-vitro	HFAFRN
O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1	ZINC000004238988	132273525	/nfs/dbraw/zinc/27/35/25/132273525.db2.gz	TZXYYVHNWAKJLI-UHFFFAOYSA-N	0	0	419.510	2.994	1	0		HFAFRN
O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1	ZINC000004238899	132273563	/nfs/dbraw/zinc/27/35/63/132273563.db2.gz	MDPAQPYNOHNONP-UHFFFAOYSA-N	0	0	417.444	2.878	1	0		HFAFRN
C[C@@H]1CN(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)c2cc(Cl)ccc2O1	ZINC000006797640	132317040	/nfs/dbraw/zinc/31/70/40/132317040.db2.gz	IKAZLTFVFRVXPT-CQSZACIVSA-N	0	0	408.882	2.600	3	0		HFAFRN
COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4N(C)C(=O)N32)CC1	ZINC000011688776	132349125	/nfs/dbraw/zinc/34/91/25/132349125.db2.gz	WWUYCMFIAYLODE-QGZVFWFLSA-N	0	0	405.502	2.518	1	0		HFAFRN
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]2C=CC=C[C@H]21)C(C)(C)C	ZINC000026654745	581092707	/nfs/dbraw/zinc/09/27/07/581092707.db2.gz	OPZPEVNITPMEEV-MTQWCTHYSA-N	0	0	419.566	2.905	1	0		HFAFRN
CN1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1	ZINC000013588777	581095730	/nfs/dbraw/zinc/09/57/30/581095730.db2.gz	SAABNBWPYRMLHN-UHFFFAOYSA-N	0	0	422.510	2.613	1	0		HFAFRN
COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC(=O)[C@@H]32)ccc1O	ZINC000059586147	291223667	/nfs/dbraw/zinc/22/36/67/291223667.db2.gz	GVZDMHMTKCLEIO-TVJWEXTRSA-N	0	0	402.399	2.725	1	0	biogenic,in-vitro	HFAFRN
CCc1nn([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3occc3n21	ZINC000004918613	132294265	/nfs/dbraw/zinc/29/42/65/132294265.db2.gz	UWYAXSBSEMHHGH-INIZCTEOSA-N	0	0	419.485	2.714	3	0		HFAFRN
Cc1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3ccccc3)[C@@H]4C2=O)cc1	ZINC000020113585	524480367	/nfs/dbraw/zinc/48/03/67/524480367.db2.gz	RMSXHQNADMLNKF-NMOFPLQQSA-N	0	0	402.494	2.636	1	0		HFAFRN
CCc1c(C)nc2ncnn2c1N1CCC[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)C1	ZINC000004898158	536072728	/nfs/dbraw/zinc/07/27/28/536072728.db2.gz	ZKNIZOCDTAATOY-INIZCTEOSA-N	0	0	421.505	2.809	3	0		HFAFRN
CN1C(=O)NC(=O)[C@@]2(Cc3cccc(F)c3N3CC[C@@H](c4ccccc4)C[C@@H]32)C1=O	ZINC000008694612	536322721	/nfs/dbraw/zinc/32/27/21/536322721.db2.gz	QPOIGTWOMRWABZ-YLEKAMJDSA-N	0	0	407.445	2.829	2	0		HFAFRN
COC(=O)[C@H]1S[C@]2(C(F)F)C[C@@]1(O)c1c(OC)c3ccoc3c(OC)c1O2	ZINC000001416770	557260069	/nfs/dbraw/zinc/26/00/69/557260069.db2.gz	QPGBDFOJDNQWAO-XYPHTWIQSA-N	0	0	402.371	2.670	2	0		HFAFRN
CC(=O)O[C@H]1[C@@H]2[C@@H](O)[C@]3(OC2(C)C)[C@@](C)(O)CCC[C@@]3(C)[C@H]1OCc1ccccc1	ZINC000095486000	291216288	/nfs/dbraw/zinc/21/62/88/291216288.db2.gz	RYSYZOACUZFMTN-FAESKGDZSA-N	0	0	418.530	2.983	1	0	biogenic,in-vitro	HFAFRN
COc1cc(C[C@H]2C(=O)OC[C@@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000017299845	291223216	/nfs/dbraw/zinc/22/32/16/291223216.db2.gz	VJZSYTJVILGESJ-SIFCLUCFSA-N	0	0	416.426	2.506	1	0	biogenic,in-vitro	HFAFRN
COc1cc2c(c3c1OCO3)CN(C)[C@H]1c3cc(OC)c(OC)cc3C[C@@H](O)[C@@]21C	ZINC000014417781	291223685	/nfs/dbraw/zinc/22/36/85/291223685.db2.gz	CUVAOVCIXOPMNR-WTIAFYNJSA-N	0	0	413.470	2.803	1	0	biogenic,in-vitro	HFAFRN
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1C	ZINC000015943862	132463447	/nfs/dbraw/zinc/46/34/47/132463447.db2.gz	DVLKWTJXZLJZDU-UHFFFAOYSA-N	0	0	423.498	2.564	3	0		HFAFRN
CC(=O)OC[C@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2	ZINC000014437690	571705798	/nfs/dbraw/zinc/70/57/98/571705798.db2.gz	ZSECDNBADLTTJC-MSOLQXFVSA-N	0	0	400.427	2.717	1	0	endogenous,in-man	HFAFRN
CC(=O)OC[C@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2	ZINC000014437693	571705845	/nfs/dbraw/zinc/70/58/45/571705845.db2.gz	ZSECDNBADLTTJC-ROUUACIJSA-N	0	0	400.427	2.717	1	0	endogenous,in-man	HFAFRN
COC[C@H]1CCCN1C(=O)c1cc2nc(-c3ccc(Br)o3)nn2c(N)c1	ZINC000003976970	581093603	/nfs/dbraw/zinc/09/36/03/581093603.db2.gz	PETARVSUFSTELX-LLVKDONJSA-N	0	0	420.267	2.585	1	0		HFAFRN