smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)C(=O)Nc1c2ccccc2oc1C(=O)N1CCN(c2ccc(F)cc2)CC1	ZINC000006901911	132320313	/nfs/dbraw/zinc/32/03/13/132320313.db2.gz	QPSYTINTURVYJN-UHFFFAOYSA-N	0	0	423.488	4.519	1	0		HJAFRN
COc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=S)n2)cc1	ZINC000001620577	557276503	/nfs/dbraw/zinc/27/65/03/557276503.db2.gz	MBDJVXAAGWGPGV-UHFFFAOYSA-N	0	0	405.401	4.712	1	0		HJAFRN
CC(C)=CCOc1c(C)cc(O)c2c1[C@H](O)Oc1c(CC=C(C)C)ccc(O)c1C2=O	ZINC000013373316	560215298	/nfs/dbraw/zinc/21/52/98/560215298.db2.gz	WKCOWVOAMWLTDQ-RUZDIDTESA-N	0	0	424.493	4.874	1	0	in-vitro	HJAFRN
Cc1cccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)c1	ZINC000043013921	581093112	/nfs/dbraw/zinc/09/31/12/581093112.db2.gz	PGNWEUVRLKVTHZ-UHFFFAOYSA-N	0	0	408.401	4.667	1	0		HJAFRN
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCCc2ccccc2)O1	ZINC000029408067	581099586	/nfs/dbraw/zinc/09/95/86/581099586.db2.gz	CXWIRFKDKJUFDY-KGVXHEBISA-N	0	0	407.293	4.695	1	0		HJAFRN
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCC3CCCCC3)n2)cc1	ZINC000043017765	581099596	/nfs/dbraw/zinc/09/95/96/581099596.db2.gz	FVPZIQRRQNJUHU-UHFFFAOYSA-N	0	0	413.465	4.558	1	0		HJAFRN
COc1cc(CC[C@H](C[C@H](CC2CCCCC2)OC(C)=O)OC(C)=O)ccc1O	ZINC000085629546	291276632	/nfs/dbraw/zinc/27/66/32/291276632.db2.gz	REQJTZXHFLPDPI-RTWAWAEBSA-N	0	0	406.519	4.557	1	0	biogenic,in-vitro	HJAFRN
CC1=C(C(=O)Nc2ccccc2)[C@H](C(C)C)n2ncc(C(=O)Nc3ccccc3)c2N1	ZINC000020134934	520809677	/nfs/dbraw/zinc/80/96/77/520809677.db2.gz	WOYFSMOWDLRMPI-NRFANRHFSA-N	0	0	415.497	4.671	1	0		HJAFRN
CC(C)=CCc1cc(C[C@@H](O)C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O	ZINC000059774507	571771441	/nfs/dbraw/zinc/77/14/41/571771441.db2.gz	DKIYWPRXYDNQFG-XMMPIXPASA-N	0	0	410.510	4.607	1	0	endogenous,in-man	HJAFRN
Cc1nc(NC(=O)NCc2ccccc2)sc1C(=O)Nc1c(C)cc(C)cc1C	ZINC000014952081	581092903	/nfs/dbraw/zinc/09/29/03/581092903.db2.gz	NLYRFTNFPYEWCA-UHFFFAOYSA-N	0	0	408.527	4.951	1	0		HJAFRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21	ZINC000026568482	581095284	/nfs/dbraw/zinc/09/52/84/581095284.db2.gz	RCXGNJNDQYAWDC-WLNILRROSA-N	0	0	422.606	4.890	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@H]2[C@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000169368932	581096353	/nfs/dbraw/zinc/09/63/53/581096353.db2.gz	XZGUOAXOYPYCGD-LCTDGZBDSA-N	0	0	400.607	4.645	1	0		HJAFRN
CC1(C)C=Cc2c(c3c(c4c2O[C@H](c2ccccc2)[C@@H](O)C4=O)OC(C)(C)C=C3)O1	ZINC000013462588	291273842	/nfs/dbraw/zinc/27/38/42/291273842.db2.gz	ZZNMWGVMOBOREI-VQTJNVASSA-N	0	0	404.462	4.732	1	0	biogenic,in-vitro	HJAFRN
Fc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCCc3ccccc32)cc1	ZINC000001360781	132244720	/nfs/dbraw/zinc/24/47/20/132244720.db2.gz	PHLXQWKNUVFUHP-XMMPIXPASA-N	0	0	413.500	4.597	3	0	aggregator	HJAFRN
Cc1c(C(=O)N2CCCC[C@@H]2C)sc2ncnc(N3CCc4ccccc4C3)c12	ZINC000002931560	132259883	/nfs/dbraw/zinc/25/98/83/132259883.db2.gz	WADORZBBAWDWIC-HNNXBMFYSA-N	0	0	406.555	4.577	3	0		HJAFRN
O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2nc1N1CCCCC1	ZINC000008607797	132331454	/nfs/dbraw/zinc/33/14/54/132331454.db2.gz	KAMDUOCZVNJMPM-UHFFFAOYSA-N	0	0	416.403	4.771	1	0		HJAFRN
O=C(Nc1ccc2ncccc2c1)N1CCN(c2ccccc2C(F)(F)F)CC1	ZINC000028112443	132492496	/nfs/dbraw/zinc/49/24/96/132492496.db2.gz	FOCXSNFCUSTYMQ-UHFFFAOYSA-N	0	0	400.404	4.608	1	0		HJAFRN
CCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(OC)cc1Cl	ZINC000013582842	536154414	/nfs/dbraw/zinc/15/44/14/536154414.db2.gz	CDHYQSSHNXCETE-UHFFFAOYSA-N	0	0	424.932	4.645	1	0		HJAFRN
COc1c2c(c(C)c3c1C[C@H]1[C@@](C)(CC[C@@H]4C(C)(C)C(=O)CC[C@@]14C)O3)COC2=O	ZINC000100772860	571817270	/nfs/dbraw/zinc/81/72/70/571817270.db2.gz	JCUWKPURUZEBFJ-PXHMUHRZSA-N	0	0	412.526	4.789	1	0	endogenous,in-man	HJAFRN
CCCCCCSc1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)cc1Cl	ZINC000096903586	581093973	/nfs/dbraw/zinc/09/39/73/581093973.db2.gz	OPEDQLDPLINIDZ-UHFFFAOYSA-N	0	0	417.402	4.670	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@@H]2[C@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	ZINC000029410841	581096272	/nfs/dbraw/zinc/09/62/72/581096272.db2.gz	XZGUOAXOYPYCGD-GCADWMCMSA-N	0	0	400.607	4.645	1	0		HJAFRN
CC(C)=CCc1c(O)c2c(c3c1OC(=O)C[C@H]3c1ccccc1)O[C@@H](C)[C@@H](C)C2=O	ZINC000014919297	291273435	/nfs/dbraw/zinc/27/34/35/291273435.db2.gz	GDBZTZISXRIMID-VKJFTORMSA-N	0	0	406.478	4.942	1	0	biogenic,in-vitro	HJAFRN
O=C(c1csnn1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2	ZINC000003956222	132269220	/nfs/dbraw/zinc/26/92/20/132269220.db2.gz	PGTNRXGMNNYGTF-UHFFFAOYSA-N	0	0	418.566	4.728	1	0		HJAFRN
Cc1ccccc1NC(=O)c1ccc(NC(=O)N2CCSc3ncccc32)cc1	ZINC000008594291	132330723	/nfs/dbraw/zinc/33/07/23/132330723.db2.gz	AMJUPBPTYAGMPY-UHFFFAOYSA-N	0	0	404.495	4.787	1	0		HJAFRN
CC(C)n1cnc2c1nc(N1CCCC[C@H]1CCO)nc2Nc1cccc(Cl)c1	ZINC000026467883	132489470	/nfs/dbraw/zinc/48/94/70/132489470.db2.gz	FXSJIIIPGGRTNH-KRWDZBQOSA-N	0	0	414.941	4.546	1	0		HJAFRN
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)nc(-c1cccs1)[nH]c2=O	ZINC000040972832	581092808	/nfs/dbraw/zinc/09/28/08/581092808.db2.gz	IWXAZQJAMFBEQU-UHFFFAOYSA-N	0	0	401.491	4.519	1	0		HJAFRN
CCN1c2ncc(CSc3ccncc3)cc2C(=O)Nc2c(C)cc(Cl)nc21	ZINC000013589470	581095807	/nfs/dbraw/zinc/09/58/07/581095807.db2.gz	JNNYBFVTFNQISB-UHFFFAOYSA-N	0	0	411.918	4.849	1	0		HJAFRN
CS(=O)(=O)c1ccc([C@H]2Sc3ccccc3C(=O)N2Cc2ccccc2)cc1	ZINC000043069012	581100140	/nfs/dbraw/zinc/10/01/40/581100140.db2.gz	YOIIVBKCDGFPTQ-JOCHJYFZSA-N	0	0	409.532	4.537	1	0		HJAFRN
O=S(=O)(c1c2cc(Cl)ccc2[nH]c1-c1nc2c([nH]1)CCCC2)c1ccccc1	ZINC000005974647	581102231	/nfs/dbraw/zinc/10/22/31/581102231.db2.gz	HYJNEINDEAJDLR-UHFFFAOYSA-N	0	0	411.914	4.923	1	0		HJAFRN
C/C=C(\C)C(=O)O[C@@](C)(Cc1ccccc1)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1	ZINC000085594693	291271529	/nfs/dbraw/zinc/27/15/29/291271529.db2.gz	RLXPNRPEBROQKZ-DUONOKDGSA-N	0	0	404.462	4.607	1	0	biogenic,in-vitro	HJAFRN
COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc(OC)c1O	ZINC000014435644	291276994	/nfs/dbraw/zinc/27/69/94/291276994.db2.gz	BJMZZPKIBSAQBA-TXMYPURDSA-N	0	0	418.486	4.520	1	0	biogenic,in-vitro	HJAFRN
COc1c(OCCc2ccccc2)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	ZINC000085633035	291276259	/nfs/dbraw/zinc/27/62/59/291276259.db2.gz	SGPVQYUINVJRIQ-UHFFFAOYSA-N	0	0	404.418	4.501	1	0	biogenic,in-vitro	HJAFRN
COc1ccccc1N1CCN(c2nc(-c3ccc(C)cc3)nc3ccccc32)CC1	ZINC000003018074	132261444	/nfs/dbraw/zinc/26/14/44/132261444.db2.gz	BDYBDKMNRGTAJB-UHFFFAOYSA-N	0	0	410.521	4.940	1	0		HJAFRN
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H]1c2ccccc2O[C@H]2C=CC=C[C@H]21	ZINC000020116670	521367844	/nfs/dbraw/zinc/36/78/44/521367844.db2.gz	KICYSZOYNLAVJI-PBEJRMEISA-N	0	0	414.461	4.570	1	0		HJAFRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	ZINC000036242993	581095336	/nfs/dbraw/zinc/09/53/36/581095336.db2.gz	RCXGNJNDQYAWDC-VQHZQCTRSA-N	0	0	422.606	4.890	1	0		HJAFRN
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CCC[C@@]4(C)[C@@H]3CC[C@]21C	ZINC000169713459	581096291	/nfs/dbraw/zinc/09/62/91/581096291.db2.gz	HNCAMNUTTBOMFY-DVYDIAMOSA-N	0	0	402.623	4.725	1	0		HJAFRN
CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CCC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000169713458	581096313	/nfs/dbraw/zinc/09/63/13/581096313.db2.gz	HNCAMNUTTBOMFY-DKJCVDEQSA-N	0	0	402.623	4.725	1	0		HJAFRN
CC(C)(C[C@](O)(C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1)c1ccccc1	ZINC000028525506	581097974	/nfs/dbraw/zinc/09/79/74/581097974.db2.gz	HQVKFEYATUGVGI-AREMUKBSSA-N	0	0	415.489	4.551	1	0		HJAFRN
CS(=O)(=O)c1ccc([C@@H]2Sc3ccccc3C(=O)N2Cc2ccccc2)cc1	ZINC000043069016	581100103	/nfs/dbraw/zinc/10/01/03/581100103.db2.gz	YOIIVBKCDGFPTQ-QFIPXVFZSA-N	0	0	409.532	4.537	1	0		HJAFRN
CCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCc2ccc3cc(O)ccc3c2)c1	ZINC000085597504	291275212	/nfs/dbraw/zinc/27/52/12/291275212.db2.gz	LHMXIRPRTAWSCI-OAQYLSRUSA-N	0	0	408.494	4.883	1	0	biogenic,in-vitro	HJAFRN
CO[C@@H]1CC(=O)[C@H]2[C@@H]3[C@@H]4C[C@@](C)([C@@]3(C)[C@]3(CC[C@H](Cc5ccccc5O)C3)CC4)[C@@]12O	ZINC000103575274	291276225	/nfs/dbraw/zinc/27/62/25/291276225.db2.gz	OSEOLKFRLIPYMG-ABGQWEPVSA-N	0	0	424.581	4.995	1	0	biogenic,in-vitro	HJAFRN
COc1cc(CCC(=O)CC(=O)C2=CCc3[nH]cc4c3[C@@H]2C[C@H](C)CCC4)ccc1O	ZINC000085627166	291276649	/nfs/dbraw/zinc/27/66/49/291276649.db2.gz	SVPWYVLLGWWAJF-TYCQWZJGSA-N	0	0	420.529	4.765	1	0	biogenic,in-vitro	HJAFRN
C[C@@H](C(=O)N1c2ccccc2Sc2ccccc21)n1nnc(-c2cccs2)n1	ZINC000000932070	524151635	/nfs/dbraw/zinc/15/16/35/524151635.db2.gz	WQAIUBFVLFEGEX-ZDUSSCGKSA-N	0	0	405.508	4.792	3	0	aggregator	HJAFRN
C=C(c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F	ZINC000014945541	581091763	/nfs/dbraw/zinc/09/17/63/581091763.db2.gz	ICEZFAGZFCHSIY-UHFFFAOYSA-N	0	0	411.358	4.765	1	0		HJAFRN
Cc1nc2ccc(C)c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c(=O)[nH]1	ZINC000013826171	581093927	/nfs/dbraw/zinc/09/39/27/581093927.db2.gz	KYXGMQCZCITEBX-UHFFFAOYSA-N	0	0	422.531	4.524	1	0		HJAFRN
CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094907	717141038	/nfs/dbraw/zinc/14/10/38/717141038.db2.gz	XKAZIAFZAQAHHG-RTWAWAEBSA-O	0	0	416.623	4.531	1	0	in-vitro	HJAFRN
CCC/C=C1/OC(=O)C2=C1CC[C@H]1[C@@H]2[C@@]2(C(=O)CCCC)CC[C@@H]1C=C2C(=O)OC	ZINC000095919393	291274773	/nfs/dbraw/zinc/27/47/73/291274773.db2.gz	HADAHVQGKBBPPW-BAAACLHNSA-N	0	0	412.526	4.819	1	0	biogenic,in-vitro	HJAFRN
CO[C@@H]1CC(=O)[C@H]2[C@@H]3C[C@H]4CC[C@]5(CC[C@@H](Cc6ccccc6O)C5)[C@]3(C)[C@@]4(C)[C@@]12O	ZINC000103575279	291276283	/nfs/dbraw/zinc/27/62/83/291276283.db2.gz	UUNHPBZSQYSXEZ-UFKVRQAFSA-N	0	0	424.581	4.995	1	0	biogenic,in-vitro	HJAFRN
COc1ccc2c(c1O)-c1c(OC)cc(O)c3c1[C@H]1[C@H](CC3=O)c3ccccc3O[C@H]21	ZINC000014617085	291277808	/nfs/dbraw/zinc/27/78/08/291277808.db2.gz	UFSFBNPOCJFHOB-MYRFMUSDSA-N	0	0	416.429	4.683	1	0	biogenic,in-vitro	HJAFRN
CSc1cccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Br)cc23)c1	ZINC000002468535	132255158	/nfs/dbraw/zinc/25/51/58/132255158.db2.gz	WRLKSMMVCFOQAH-YJBOKZPZSA-N	0	0	405.317	4.941	1	0		HJAFRN
COc1ccc2c(c1)N=C(c1cccs1)NC(c1ccc(N3CCOCC3)cc1)=N2	ZINC000006743728	132314622	/nfs/dbraw/zinc/31/46/22/132314622.db2.gz	UXKJIPRYVGQRQY-UHFFFAOYSA-N	0	0	418.522	4.544	1	0		HJAFRN
CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@H]5CC(=O)c6c(O)cc(O)cc6O5)cc4[C@@H]1[C@@H]23	ZINC000256070131	574422057	/nfs/dbraw/zinc/42/20/57/574422057.db2.gz	IJVOVAHXZFALHZ-TTZITFOFSA-N	0	0	422.477	4.811	1	0	endogenous,in-man	HJAFRN
Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(cnnc2N2CCOC[C@@H]2C)c1	ZINC000040955689	581091960	/nfs/dbraw/zinc/09/19/60/581091960.db2.gz	BQZUAHKGFIUDFA-HNNXBMFYSA-N	0	0	415.497	4.546	1	0		HJAFRN
C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2C(=O)CC[C@@H]2c2ccccc2)cc1	ZINC000012355180	581094926	/nfs/dbraw/zinc/09/49/26/581094926.db2.gz	NUXNHYJNSHRNAN-KSFYIVLOSA-N	0	0	414.509	4.897	1	0		HJAFRN
COc1ccc(C(=O)c2c(C)n(CCCCCN3CCOCC3)c3ccccc32)cc1	ZINC000013820976	581091109	/nfs/dbraw/zinc/09/11/09/581091109.db2.gz	ZMJYSYKXFMOMBV-UHFFFAOYSA-N	0	0	420.553	4.692	1	0		HJAFRN
C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C(C)C(=O)OC	ZINC000085530773	291272487	/nfs/dbraw/zinc/27/24/87/291272487.db2.gz	HTTYESLBWSQNTE-UHFFFAOYSA-N	0	0	412.403	4.768	1	0	biogenic,in-vitro	HJAFRN
CC1(C)[C@@H]2CC[C@@]3(C)Oc4cc(O)c(-c5cc(=O)c6c(O)cc([O-])cc6o5)cc4[C@@H]1[C@@H]23	ZINC000095912676	291273945	/nfs/dbraw/zinc/27/39/45/291273945.db2.gz	WRBXVJKFKHACHK-VGSGKQCPSA-N	0	0	420.461	4.878	1	0	biogenic,in-vitro	HJAFRN
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000005115198	560200600	/nfs/dbraw/zinc/20/06/00/560200600.db2.gz	YFWXFHNZGKNDBC-UHFFFAOYSA-N	0	0	409.497	4.506	1	0	in-vitro	HJAFRN
CC(C)(C)c1cc(/C=C2\CCN(c3ccncc3)S2(=O)=O)cc(C(C)(C)C)c1O	ZINC000013558274	581095021	/nfs/dbraw/zinc/09/50/21/581095021.db2.gz	UPVFSPIUJJDIPJ-QGOAFFKASA-N	0	0	414.571	4.963	1	0		HJAFRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	ZINC000013823506	581095351	/nfs/dbraw/zinc/09/53/51/581095351.db2.gz	RCXGNJNDQYAWDC-DNOMIITOSA-N	0	0	422.606	4.890	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000034801179	581096280	/nfs/dbraw/zinc/09/62/80/581096280.db2.gz	XZGUOAXOYPYCGD-XGFZNAKZSA-N	0	0	400.607	4.645	1	0		HJAFRN
COc1ccc(CNC(=O)c2cc(-c3n[nH]cc3-c3cccc(Cl)c3)c[nH]2)cc1	ZINC000014959165	581097663	/nfs/dbraw/zinc/09/76/63/581097663.db2.gz	KGJRXQASMIVWCI-UHFFFAOYSA-N	0	0	406.873	4.664	1	0		HJAFRN
COc1cc2ncnc(Nc3c4c(ccc3Cl)OCO4)c2c(Oc2ccncc2)c1	ZINC000037858294	581099676	/nfs/dbraw/zinc/09/96/76/581099676.db2.gz	WERIFZUGFNVEFZ-UHFFFAOYSA-N	0	0	422.828	4.951	1	0		HJAFRN
COc1ccc(-c2csc(NC(=O)CCCCCCC(=O)c3ncco3)n2)cc1	ZINC000003928681	581100238	/nfs/dbraw/zinc/10/02/38/581100238.db2.gz	BQUAPLIHVAVSDU-UHFFFAOYSA-N	0	0	413.499	4.969	1	0		HJAFRN
COc1cc(Nc2ncc3ccn(-c4ccc(SC)cc4)c3n2)cc(OC)c1OC	ZINC000036348815	581100291	/nfs/dbraw/zinc/10/02/91/581100291.db2.gz	SHYYSVDQYMSMQO-UHFFFAOYSA-N	0	0	422.510	4.912	1	0		HJAFRN
O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1C(=O)OCCCCc1ccccc1	ZINC000013441749	581102063	/nfs/dbraw/zinc/10/20/63/581102063.db2.gz	YUECPDIXKSOAJX-JHLQHZFVSA-N	0	0	424.585	4.695	1	0		HJAFRN
COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc2c1OCO2	ZINC000014435660	291276922	/nfs/dbraw/zinc/27/69/22/291276922.db2.gz	RKSBJQZDPAGEQW-IRTBSJMASA-N	0	0	416.470	4.535	1	0	biogenic,in-vitro	HJAFRN
O=C(c1csnn1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1	ZINC000004238003	132273303	/nfs/dbraw/zinc/27/33/03/132273303.db2.gz	AAGIFVFWIBEXDH-UHFFFAOYSA-N	0	0	418.566	4.728	1	0		HJAFRN
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000012494061	571693816	/nfs/dbraw/zinc/69/38/16/571693816.db2.gz	UZRRNRRCPZZPNY-POAUIWGBSA-N	0	0	402.575	4.983	1	0	endogenous,in-man	HJAFRN
Cc1ccc(-c2nc(NC(=O)CCc3ccccc3F)cc(-c3nccs3)n2)o1	ZINC000029041618	581091499	/nfs/dbraw/zinc/09/14/99/581091499.db2.gz	OECFCZUHCVYOCI-UHFFFAOYSA-N	0	0	408.458	4.879	1	0		HJAFRN
Brc1cccc(Nc2ncnc3cnc(NCc4cccnc4)cc32)c1	ZINC000021289164	581092134	/nfs/dbraw/zinc/09/21/34/581092134.db2.gz	YXYVEDNSDFQKHH-UHFFFAOYSA-N	0	0	407.275	4.538	1	0		HJAFRN
CC(C)(C[C@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccc(F)cc1O	ZINC000034633697	581097952	/nfs/dbraw/zinc/09/79/52/581097952.db2.gz	YUMWHZCQHQAPAQ-NRFANRHFSA-N	0	0	423.406	4.508	1	0		HJAFRN
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@@H]([C@@](C)(O)CCCCCC)O3	ZINC000085595079	291272198	/nfs/dbraw/zinc/27/21/98/291272198.db2.gz	KBDXHODIYPYLNP-RDPSFJRHSA-N	0	0	416.514	4.573	1	0	biogenic,in-vitro	HJAFRN
O=C1NCc2nc(Sc3ccc(F)cc3)ccc2N1c1c(Cl)cccc1CO	ZINC000027311515	132490929	/nfs/dbraw/zinc/49/09/29/132490929.db2.gz	SFUXKNOKDVPGIY-UHFFFAOYSA-N	0	0	415.877	4.879	1	0		HJAFRN
COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1OCC=C(C)C	ZINC000085774834	560066680	/nfs/dbraw/zinc/06/66/80/560066680.db2.gz	WXYFFRZGPDZASV-ZSVMJGIMSA-N	0	0	424.493	4.844	1	0	biogenic,in-vitro	HJAFRN
C[C@@H](C(=O)CN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ncco1	ZINC000026181651	581095142	/nfs/dbraw/zinc/09/51/42/581095142.db2.gz	USIACVWKSQEQGG-GJULWVSJSA-N	0	0	423.463	4.635	1	0		HJAFRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21	ZINC000026568479	581095375	/nfs/dbraw/zinc/09/53/75/581095375.db2.gz	RCXGNJNDQYAWDC-BRJOUWEPSA-N	0	0	422.606	4.890	1	0		HJAFRN
O=C1C[C@H](O)C[C@H](CCc2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2)O1	ZINC000029409176	581099027	/nfs/dbraw/zinc/09/90/27/581099027.db2.gz	YOFPIUPACOQONI-CVEARBPZSA-N	0	0	413.272	4.711	1	0		HJAFRN
COc1ccc2c(c1)c(Cc1csc(N)n1)c(C)n2C(=O)c1ccc(Cl)cc1	ZINC000028760666	581099414	/nfs/dbraw/zinc/09/94/14/581099414.db2.gz	IUNHGASZWHASJU-UHFFFAOYSA-N	0	0	411.914	4.930	1	0		HJAFRN
CC(C)=CCC[C@@]1(C)Oc2c(O)cc3c(c2C[C@H]1O)O[C@H]1c2ccc(O)cc2OC[C@@H]31	ZINC000085996583	291273079	/nfs/dbraw/zinc/27/30/79/291273079.db2.gz	MVDMPADXXDHNOL-RJIVXFJJSA-N	0	0	424.493	4.508	1	0	biogenic,in-vitro	HJAFRN
O=C(c1cnccn1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2	ZINC000003956096	132269236	/nfs/dbraw/zinc/26/92/36/132269236.db2.gz	JANINTLXQJLHFX-UHFFFAOYSA-N	0	0	412.537	4.666	1	0		HJAFRN
CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1cc(F)c(OC)cc1Cl	ZINC000013584785	132457804	/nfs/dbraw/zinc/45/78/04/132457804.db2.gz	OVASRRLMUSPMND-UHFFFAOYSA-N	0	0	420.916	4.908	1	0		HJAFRN
COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c2c3OC(C)(C)C=C2)cc1OC	ZINC000014883693	560227366	/nfs/dbraw/zinc/22/73/66/560227366.db2.gz	XHVZTOPSHYLRFK-UHFFFAOYSA-N	0	0	424.449	4.679	1	0	biogenic,in-vitro	HJAFRN
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3CCCO3)sc2c1	ZINC000013533937	581092890	/nfs/dbraw/zinc/09/28/90/581092890.db2.gz	SMACRHCODVADBJ-HNNXBMFYSA-N	0	0	415.902	4.628	1	0		HJAFRN
C[C@H](C(=O)CN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ncco1	ZINC000026181656	581095222	/nfs/dbraw/zinc/09/52/22/581095222.db2.gz	USIACVWKSQEQGG-UPKQVVFYSA-N	0	0	423.463	4.635	1	0		HJAFRN
CS(=O)(=O)c1ccc([C@H]2Sc3ccccc3C(=O)N2c2ccc(F)cc2)cc1	ZINC000043016388	581100072	/nfs/dbraw/zinc/10/00/72/581100072.db2.gz	CAZFILKGZKZPEU-OAQYLSRUSA-N	0	0	413.495	4.681	1	0		HJAFRN
CCCCCCCCCCCCC[C@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094908	717140974	/nfs/dbraw/zinc/14/09/74/717140974.db2.gz	XKAZIAFZAQAHHG-LEWJYISDSA-O	0	0	416.623	4.531	1	0	in-vitro	HJAFRN
C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H](OC(C)=O)C[C@H]1[C@@H](C)C[C@@H](C=C(C)C)OC(C)=O	ZINC000095908896	291271457	/nfs/dbraw/zinc/27/14/57/291271457.db2.gz	PKZDHQQHMWMSHL-SFKXEOKJSA-N	0	0	420.546	4.686	1	0	biogenic,in-vitro	HJAFRN
CC(C)=CCc1c2c(c(=O)c3c(O)c(-c4ccc(O)cc4)coc1-3)C=C[C@](C)(CO)O2	ZINC000014692090	291273418	/nfs/dbraw/zinc/27/34/18/291273418.db2.gz	HXAFJEIIUGRXPL-RUZDIDTESA-N	0	0	420.461	4.537	1	0	biogenic,in-vitro	HJAFRN
CCOc1cc2c(cc1OCC)-c1cc3cc(=O)c(OCC)c(OCC)c-3cn1CC2	ZINC000103539195	291275220	/nfs/dbraw/zinc/27/52/20/291275220.db2.gz	ZLGDLEKWPLBZFA-UHFFFAOYSA-O	0	0	424.517	4.651	1	0	biogenic,in-vitro	HJAFRN
COC1(c2cc(Sc3ccc4c(c3)CCC(=O)N4C)cc(F)c2C)CCOCC1	ZINC000027310597	132490953	/nfs/dbraw/zinc/49/09/53/132490953.db2.gz	CTCDRIMDARKRSO-UHFFFAOYSA-N	0	0	415.530	4.846	1	0		HJAFRN
CCN(c1cc(C)nc2c1NC(=O)CN2c1cc(F)c(OC)cc1Cl)C(C)C	ZINC000013584787	535407117	/nfs/dbraw/zinc/40/71/17/535407117.db2.gz	DZXRTFDRCBHMEB-UHFFFAOYSA-N	0	0	406.889	4.516	1	0		HJAFRN
CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(-c3ccc[nH]3)nc21	ZINC000026817141	581095838	/nfs/dbraw/zinc/09/58/38/581095838.db2.gz	JMBYPEJVVRSCIC-UHFFFAOYSA-N	0	0	423.520	4.825	1	0		HJAFRN
CC(C)=CCOc1c(C)cc(O)c2c1[C@@H](O)Oc1ccc(CC=C(C)C)c(O)c1C2=O	ZINC000013373315	560215355	/nfs/dbraw/zinc/21/53/55/560215355.db2.gz	WFHNNILBVLUOKP-VWLOTQADSA-N	0	0	424.493	4.874	1	0	in-vitro	HJAFRN
CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)cc4[C@@H]1[C@@H]23	ZINC000100774257	574418635	/nfs/dbraw/zinc/41/86/35/574418635.db2.gz	IJVOVAHXZFALHZ-LNYYNOLJSA-N	0	0	422.477	4.811	1	0	endogenous,in-man	HJAFRN
Cc1cncc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Br)c3)c2)c1	ZINC000040403161	581091395	/nfs/dbraw/zinc/09/13/95/581091395.db2.gz	YEZVUSRRGGYMPS-AWEZNQCLSA-N	0	0	411.303	4.973	1	0		HJAFRN
CC(C)Nc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[O-]	ZINC000029132679	581093775	/nfs/dbraw/zinc/09/37/75/581093775.db2.gz	BACQNIUODFQAMD-VWLOTQADSA-N	0	0	418.537	4.738	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000169368929	581096259	/nfs/dbraw/zinc/09/62/59/581096259.db2.gz	XZGUOAXOYPYCGD-XTTXHFIYSA-N	0	0	400.607	4.645	1	0		HJAFRN
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@@]4(C)[C@@H]3CC[C@]21C	ZINC000013783327	581096072	/nfs/dbraw/zinc/09/60/72/581096072.db2.gz	UWFYSQMTEOIJJG-VSGFARKMSA-N	0	0	416.945	4.608	1	0		HJAFRN
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CCC[C@]4(C)[C@H]3CC[C@]12C	ZINC000299819571	581096258	/nfs/dbraw/zinc/09/62/58/581096258.db2.gz	HNCAMNUTTBOMFY-QKONGSNMSA-N	0	0	402.623	4.725	1	0		HJAFRN
Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O	ZINC000044460344	581098488	/nfs/dbraw/zinc/09/84/88/581098488.db2.gz	ZTKOUSVWVUFWQC-UHFFFAOYSA-N	0	0	419.488	4.556	1	0	in-vitro	HJAFRN
CC[C@@H]1CCN(C)[C@H](Nc2c3ccccc3[nH]c(=O)c2-c2nc3ccccc3[nH]2)C1	ZINC000040953101	581099167	/nfs/dbraw/zinc/09/91/67/581099167.db2.gz	TVMVUMUJXVSING-QRWLVFNGSA-N	0	0	401.514	4.561	1	0		HJAFRN
CS(=O)(=O)c1ccc(-c2nc(SCc3ccccc3)cc(C(F)(F)F)n2)cc1	ZINC000029132835	581100113	/nfs/dbraw/zinc/10/01/13/581100113.db2.gz	ROURCEVSUZAAPZ-UHFFFAOYSA-N	0	0	424.469	4.858	1	0		HJAFRN
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CCC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000169713461	581096261	/nfs/dbraw/zinc/09/62/61/581096261.db2.gz	HNCAMNUTTBOMFY-RQQHLKTHSA-N	0	0	402.623	4.725	1	0		HJAFRN
CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]3C=C4C(=O)O/C(=C\CCC)[C@]4(CC3)[C@@]21CCO	ZINC000085571574	291274760	/nfs/dbraw/zinc/27/47/60/291274760.db2.gz	ZTOVGCNYWBLMSL-IYVODQLFSA-N	0	0	424.537	4.880	1	0	biogenic,in-vitro	HJAFRN
C[C@]12C[C@H](c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccc(F)cc1	ZINC000004821878	132289776	/nfs/dbraw/zinc/28/97/76/132289776.db2.gz	CMUQPQFUNNJOLD-VGOFRKELSA-N	0	0	408.454	4.906	1	0		HJAFRN
FC(F)(F)c1cccc(N2CCN(c3nc4sccc4n4cccc34)CC2)c1	ZINC000013755962	132459228	/nfs/dbraw/zinc/45/92/28/132459228.db2.gz	HGYNWZFKHCMJGM-UHFFFAOYSA-N	0	0	402.445	4.894	1	0		HJAFRN
Cc1ccc(-n2ncnc2-c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)cc1	ZINC000032955181	525934314	/nfs/dbraw/zinc/93/43/14/525934314.db2.gz	VNISAKXPYGOBHO-UHFFFAOYSA-N	0	0	424.504	4.549	1	0		HJAFRN
CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)cc4[C@H]1[C@@H]23	ZINC000256070129	574422059	/nfs/dbraw/zinc/42/20/59/574422059.db2.gz	IJVOVAHXZFALHZ-MPHHSTPYSA-N	0	0	422.477	4.811	1	0	endogenous,in-man	HJAFRN
CC(C)=CCc1cc([C@@H]2Oc3c(ccc(O)c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O	ZINC000013485405	571702247	/nfs/dbraw/zinc/70/22/47/571702247.db2.gz	LAQLCZKPJGMFRM-ZEQRLZLVSA-N	0	0	408.494	4.793	1	0	endogenous,in-man	HJAFRN
Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(N)noc2c1	ZINC000040975405	581092805	/nfs/dbraw/zinc/09/28/05/581092805.db2.gz	AOBAYRIIXIIZCU-UHFFFAOYSA-N	0	0	413.481	4.633	1	0		HJAFRN
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C	ZINC000003978021	581096005	/nfs/dbraw/zinc/09/60/05/581096005.db2.gz	UWFYSQMTEOIJJG-CWGQALNSSA-N	0	0	416.945	4.608	1	0		HJAFRN
CC(C)(C[C@@](O)(C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1)c1ccccc1	ZINC000028525505	581097864	/nfs/dbraw/zinc/09/78/64/581097864.db2.gz	HQVKFEYATUGVGI-SANMLTNESA-N	0	0	415.489	4.551	1	0		HJAFRN
CC[C@@H]1CCN(C)[C@@H](Nc2c3ccccc3[nH]c(=O)c2-c2nc3ccccc3[nH]2)C1	ZINC000052783841	581099219	/nfs/dbraw/zinc/09/92/19/581099219.db2.gz	TVMVUMUJXVSING-FOIQADDNSA-N	0	0	401.514	4.561	1	0		HJAFRN
O=c1c2c([nH]c3ccccc31)[C@H](c1ccc3c(c1)OCO3)N(C/C=C/c1ccccc1)C2	ZINC000013559273	581100881	/nfs/dbraw/zinc/10/08/81/581100881.db2.gz	CYBPJTIFGMMOIV-MDRWGITRSA-N	0	0	422.484	4.875	1	0		HJAFRN
COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(=O)[nH]c4ccccc4c2OC3(C)C)cc1OC	ZINC000169334487	936971151	/nfs/dbraw/zinc/97/11/51/936971151.db2.gz	ZRJOFUPAQXMRFJ-NOMGZSDZSA-N	0	0	405.494	4.850	1	0		HJAFRN
CC[C@@H](COC)N1CCn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32	ZINC000013672728	132458712	/nfs/dbraw/zinc/45/87/12/132458712.db2.gz	XRKLENBXCYDLAH-AWEZNQCLSA-N	0	0	405.329	4.959	1	0		HJAFRN
CC(C)=CCOc1c(C)cc(O)c2c1[C@@H](O)Oc1c(CC=C(C)C)ccc(O)c1C2=O	ZINC000013373317	560215344	/nfs/dbraw/zinc/21/53/44/560215344.db2.gz	WKCOWVOAMWLTDQ-VWLOTQADSA-N	0	0	424.493	4.874	1	0	in-vitro	HJAFRN
COc1c2c(c(C)c3c1C[C@H]1[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]1(C)O3)COC2=O	ZINC000100772862	571817286	/nfs/dbraw/zinc/81/72/86/571817286.db2.gz	JCUWKPURUZEBFJ-USAPXKEJSA-N	0	0	412.526	4.789	1	0	endogenous,in-man	HJAFRN
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1	ZINC000013534046	581092851	/nfs/dbraw/zinc/09/28/51/581092851.db2.gz	DMIVJAMGJIKWII-UHFFFAOYSA-N	0	0	400.891	4.794	1	0		HJAFRN
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2)O1	ZINC000029407940	581098976	/nfs/dbraw/zinc/09/89/76/581098976.db2.gz	FQZXNMTTYNRQMB-DOOVEFGSSA-N	0	0	411.256	4.791	1	0		HJAFRN
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1OCC=C(C)C	ZINC000095914460	291276998	/nfs/dbraw/zinc/27/69/98/291276998.db2.gz	WXYFFRZGPDZASV-XDESJKQVSA-N	0	0	424.493	4.844	1	0	biogenic,in-vitro	HJAFRN
CC(C)C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F	ZINC000014967386	132460662	/nfs/dbraw/zinc/46/06/62/132460662.db2.gz	VBNOPZVOGBGCQR-SNVBAGLBSA-N	0	0	408.342	4.723	1	0		HJAFRN
Cc1c(CNc2ccc3c4c(cccc42)-c2ccccc2-3)cnc2nc(N)nc(N)c12	ZINC000005891500	581092136	/nfs/dbraw/zinc/09/21/36/581092136.db2.gz	UYPDILOOFRURAA-UHFFFAOYSA-N	0	0	404.477	4.910	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@@H]2[C@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000169368931	581096303	/nfs/dbraw/zinc/09/63/03/581096303.db2.gz	XZGUOAXOYPYCGD-DSRXYROYSA-N	0	0	400.607	4.645	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@H]2[C@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	ZINC000029410844	581096329	/nfs/dbraw/zinc/09/63/29/581096329.db2.gz	XZGUOAXOYPYCGD-ZCTFSJQDSA-N	0	0	400.607	4.645	1	0		HJAFRN
CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CCC[C@]4(C)[C@H]3CC[C@]12C	ZINC000169368484	581096342	/nfs/dbraw/zinc/09/63/42/581096342.db2.gz	HNCAMNUTTBOMFY-RKRMHJIESA-N	0	0	402.623	4.725	1	0		HJAFRN
CC(C)(C[C@@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccc(F)cc1O	ZINC000034633696	581098023	/nfs/dbraw/zinc/09/80/23/581098023.db2.gz	YUMWHZCQHQAPAQ-OAQYLSRUSA-N	0	0	423.406	4.508	1	0		HJAFRN
CC(C)=CCc1cc([C@@H]2Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@H]2O)ccc1O	ZINC000085956032	291273424	/nfs/dbraw/zinc/27/34/24/291273424.db2.gz	IOXLCTZITMJUKD-PKTZIBPZSA-N	0	0	406.478	4.762	1	0	endogenous,in-man	HJAFRN
CC(C)=CCc1cc([C@@H]2Oc3cc(CC=C(C)C)c(O)cc3C(=O)[C@H]2O)ccc1O	ZINC000033831733	291273835	/nfs/dbraw/zinc/27/38/35/291273835.db2.gz	YJRGJZBUUOQBFV-RPBOFIJWSA-N	0	0	408.494	4.793	1	0	biogenic,in-vitro	HJAFRN
COc1cc(CC[C@H](C[C@@H](OC(C)=O)C2CCCCCCC2)OC(C)=O)ccc1O	ZINC000085629533	291276653	/nfs/dbraw/zinc/27/66/53/291276653.db2.gz	LTROEBZFOSNZKT-FYYLOGMGSA-N	0	0	420.546	4.947	1	0	biogenic,in-vitro	HJAFRN
C[C@@H]1CCC[C@H](NC(=O)CCN2c3cccnc3Sc3ccccc3C2=O)[C@@H]1C	ZINC000020386104	524394815	/nfs/dbraw/zinc/39/48/15/524394815.db2.gz	UZAIYWUDAMKXAD-NUJGCVRESA-N	0	0	409.555	4.524	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000169368930	581096311	/nfs/dbraw/zinc/09/63/11/581096311.db2.gz	XZGUOAXOYPYCGD-VGPQQVRVSA-N	0	0	400.607	4.645	1	0		HJAFRN
CC(C)=CCc1cc([C@H]2Oc3c(ccc(O)c3CC=C(C)C)C(=O)[C@H]2O)ccc1O	ZINC000013485403	571702292	/nfs/dbraw/zinc/70/22/92/571702292.db2.gz	LAQLCZKPJGMFRM-DNQXCXABSA-N	0	0	408.494	4.793	1	0	endogenous,in-man	HJAFRN
COc1c2c(c(C)c3c1C[C@H]1[C@@](C)(CC[C@@H]4C(C)(C)C(=O)CC[C@]14C)O3)COC2=O	ZINC000014858265	571726598	/nfs/dbraw/zinc/72/65/98/571726598.db2.gz	JCUWKPURUZEBFJ-RLSDKQNMSA-N	0	0	412.526	4.789	1	0	endogenous,in-man	HJAFRN
CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@H]5CC(=O)c6c(O)cc(O)cc6O5)cc4[C@H]1[C@@H]23	ZINC000256070132	571856369	/nfs/dbraw/zinc/85/63/69/571856369.db2.gz	IJVOVAHXZFALHZ-VJBVEVSNSA-N	0	0	422.477	4.811	1	0	endogenous,in-man	HJAFRN
Cc1cc(=O)c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(S(C)(=O)=O)cc2)o1	ZINC000000588139	581093682	/nfs/dbraw/zinc/09/36/82/581093682.db2.gz	QXJHSRWDYCYSRO-UHFFFAOYSA-N	0	0	409.290	4.993	1	0		HJAFRN
CN(C)c1ccc(-c2c(F)c(F)ccc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl	ZINC000028381460	581099460	/nfs/dbraw/zinc/09/94/60/581099460.db2.gz	FDCKKKZNQLOMBU-UHFFFAOYSA-N	0	0	422.884	4.666	1	0		HJAFRN
CS(=O)(=O)c1ccc([C@H]2Sc3ccccc3C(=O)N2CCc2ccccc2)cc1	ZINC000043060110	581100158	/nfs/dbraw/zinc/10/01/58/581100158.db2.gz	SQDQYYZHLUAFFO-HSZRJFAPSA-N	0	0	423.559	4.580	1	0		HJAFRN
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1cnc2ccccc21)C(F)(F)F	ZINC000034802065	581100230	/nfs/dbraw/zinc/10/02/30/581100230.db2.gz	JJSZJRHRVRGDNH-FQEVSTJZSA-N	0	0	410.411	4.845	1	0		HJAFRN
COc1cccc(-c2ccccc2CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1	ZINC000049113911	581100306	/nfs/dbraw/zinc/10/03/06/581100306.db2.gz	LNCIRKANLWFJFG-UHFFFAOYSA-N	0	0	420.900	4.536	1	0		HJAFRN
CC(=O)O[C@H]1C[C@](C)(O)/C=C/C[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12	ZINC000034081029	291272927	/nfs/dbraw/zinc/27/29/27/291272927.db2.gz	JRJQERYJSFEBBL-XSUPJBTNSA-N	0	0	406.563	4.586	1	0	biogenic,in-vitro	HJAFRN
CCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1-c1ccc2ccc(O)cc2c1	ZINC000085597471	291275211	/nfs/dbraw/zinc/27/52/11/291275211.db2.gz	PFDDFESTKYXZHS-HXUWFJFHSA-N	0	0	408.494	4.979	1	0	biogenic,in-vitro	HJAFRN
C[C@H](C(=O)N1c2ccccc2Sc2ccccc21)n1nnc(-c2cccs2)n1	ZINC000000932071	526009240	/nfs/dbraw/zinc/00/92/40/526009240.db2.gz	WQAIUBFVLFEGEX-CYBMUJFWSA-N	0	0	405.508	4.792	3	0	aggregator	HJAFRN
Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1	ZINC000040972868	581092891	/nfs/dbraw/zinc/09/28/91/581092891.db2.gz	XNDBJDASTBQWJM-UHFFFAOYSA-N	0	0	424.504	4.751	1	0		HJAFRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21	ZINC000026568485	581095295	/nfs/dbraw/zinc/09/52/95/581095295.db2.gz	RCXGNJNDQYAWDC-CMFMRBSSSA-N	0	0	422.606	4.890	1	0		HJAFRN
O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2)O1	ZINC000029409173	581099017	/nfs/dbraw/zinc/09/90/17/581099017.db2.gz	YOFPIUPACOQONI-HZPDHXFCSA-N	0	0	413.272	4.711	1	0		HJAFRN
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCCCCC3)n2)cc1	ZINC000043068988	581099656	/nfs/dbraw/zinc/09/96/56/581099656.db2.gz	HONHICONPPFBQI-UHFFFAOYSA-N	0	0	414.449	4.668	1	0		HJAFRN
COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)Nc2ccccc2)c1	ZINC000003815555	581100218	/nfs/dbraw/zinc/10/02/18/581100218.db2.gz	GVPPAUNFTPWQSI-UHFFFAOYSA-N	0	0	415.453	4.540	1	0		HJAFRN
O=c1c2c([nH]c3ccccc31)[C@@H](c1ccc3c(c1)OCO3)N(C/C=C/c1ccccc1)C2	ZINC000013559274	581100921	/nfs/dbraw/zinc/10/09/21/581100921.db2.gz	CYBPJTIFGMMOIV-KXZPLDGJSA-N	0	0	422.484	4.875	1	0		HJAFRN
O=C(c1cccc2ccccc21)N1CCN(CCCc2ncc[nH]2)c2ccccc2C1	ZINC000013803035	581101797	/nfs/dbraw/zinc/10/17/97/581101797.db2.gz	WDJDQOTWRAMHQU-UHFFFAOYSA-N	0	0	410.521	4.658	1	0		HJAFRN
C/C=C/c1cc(OC)c(O[C@H](C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1	ZINC000033829824	291271916	/nfs/dbraw/zinc/27/19/16/291271916.db2.gz	KSYLISCRMLSHDL-XVJNWHFHSA-N	0	0	402.487	4.773	1	0	biogenic,in-vitro	HJAFRN
CC(C)=C[C@@H](C)C/C=C/Cc1c(O)cc2c(c1O)C(=O)[C@@H](c1ccc(O)cc1O)CO2	ZINC000095912799	291273763	/nfs/dbraw/zinc/27/37/63/291273763.db2.gz	ZXALVCPICGWIFY-IHMJFIQFSA-N	0	0	424.493	4.959	1	0	biogenic,in-vitro	HJAFRN
O=C(c1cnccn1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1	ZINC000003956128	132269239	/nfs/dbraw/zinc/26/92/39/132269239.db2.gz	AWMBIPXPBWQLRP-UHFFFAOYSA-N	0	0	412.537	4.666	1	0		HJAFRN
CCOC(=O)C1c2ccc(C(F)(F)F)cc2N(C(=O)Nc2ccc(C)cc2)C1=O	ZINC000004654959	560199384	/nfs/dbraw/zinc/19/93/84/560199384.db2.gz	YMEXYIFTFLKKQK-UHFFFAOYSA-N	0	0	406.360	4.931	1	0	in-vitro	HJAFRN
COc1c2c(c(C)c3c1C[C@@H]1[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]1(C)O3)COC2=O	ZINC000100772865	571817207	/nfs/dbraw/zinc/81/72/07/571817207.db2.gz	JCUWKPURUZEBFJ-DXNGDERMSA-N	0	0	412.526	4.789	1	0	endogenous,in-man	HJAFRN
Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2ccnn21	ZINC000040835804	581096682	/nfs/dbraw/zinc/09/66/82/581096682.db2.gz	HQGLJLNOSJTTIB-UHFFFAOYSA-N	0	0	412.375	4.641	1	0		HJAFRN
CS(=O)(=O)Nc1ccc2c(c1)[C@@H](c1ccccc1)Oc1cccc(OC(F)F)c1-2	ZINC000026176652	581098416	/nfs/dbraw/zinc/09/84/16/581098416.db2.gz	WFSBONJXUAXVJH-HXUWFJFHSA-N	0	0	417.433	4.808	1	0		HJAFRN
CS(=O)(=O)c1ccc([C@@H]2Sc3ccccc3C(=O)N2CCc2ccccc2)cc1	ZINC000043060113	581100130	/nfs/dbraw/zinc/10/01/30/581100130.db2.gz	SQDQYYZHLUAFFO-QHCPKHFHSA-N	0	0	423.559	4.580	1	0		HJAFRN
Cc1c(C(=O)N2C[C@H](C)C[C@H](C)C2)sc2nc(C)nc(N3CCC(C)CC3)c12	ZINC000000753919	132232273	/nfs/dbraw/zinc/23/22/73/132232273.db2.gz	CCUNMOBWKQNNNC-GASCZTMLSA-N	0	0	400.592	4.663	1	0		HJAFRN
O=C(c1csnn1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1	ZINC000003956140	132269248	/nfs/dbraw/zinc/26/92/48/132269248.db2.gz	UYOXGUDJSKVWBF-UHFFFAOYSA-N	0	0	418.566	4.728	1	0		HJAFRN
O=S1(=O)N=C(SCc2c[nH]c3ccccc23)N(c2ccccc2)c2ccncc21	ZINC000005983995	132308892	/nfs/dbraw/zinc/30/88/92/132308892.db2.gz	HAGXGKWEYKUALG-UHFFFAOYSA-N	0	0	420.519	4.693	1	0		HJAFRN
COc1c2c(c(C)c3c1C[C@@H]1[C@@](C)(CC[C@@H]4C(C)(C)C(=O)CC[C@]41C)O3)COC2=O	ZINC000100772858	571816972	/nfs/dbraw/zinc/81/69/72/571816972.db2.gz	JCUWKPURUZEBFJ-AXNGDHQNSA-N	0	0	412.526	4.789	1	0	endogenous,in-man	HJAFRN
Cc1ccc(N(C)c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1	ZINC000043013545	581093205	/nfs/dbraw/zinc/09/32/05/581093205.db2.gz	YSGYFZBBGKJFAX-UHFFFAOYSA-N	0	0	421.444	4.642	1	0		HJAFRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21	ZINC000026568487	581095330	/nfs/dbraw/zinc/09/53/30/581095330.db2.gz	RCXGNJNDQYAWDC-ALWPMGMCSA-N	0	0	422.606	4.890	1	0		HJAFRN
O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2OCC2CCCCC2)O1	ZINC000029411770	581098943	/nfs/dbraw/zinc/09/89/43/581098943.db2.gz	FYDXWMWLCSEPLS-HZPDHXFCSA-N	0	0	401.330	4.952	1	0		HJAFRN
CC(C)=CC(=O)O/C=C/[C@H]1[C@H](CC(C)=O)C(=O)[C@@H]2COC(C)(C)[C@H]3CC[C@@]1(C)C[C@H]23	ZINC000034609202	291272549	/nfs/dbraw/zinc/27/25/49/291272549.db2.gz	FXXKPLFBIHAEOU-COEFHEETSA-N	0	0	416.558	4.651	1	0	biogenic,in-vitro	HJAFRN
CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O2	ZINC000013378640	291273067	/nfs/dbraw/zinc/27/30/67/291273067.db2.gz	WCWOWFQELCQQCI-ZAZHNGRFSA-N	0	0	424.493	4.716	1	0	biogenic,in-vitro	HJAFRN
Brc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1	ZINC000000721181	532960989	/nfs/dbraw/zinc/96/09/89/532960989.db2.gz	MRYDXMIUFMHLSD-UHFFFAOYSA-N	0	0	413.344	4.521	3	0	aggregator	HJAFRN
Cc1c(C(=O)N2C[C@@H](C)C[C@H](C)C2)sc2nc(C)nc(N3CCC(C)CC3)c12	ZINC000000753920	132232251	/nfs/dbraw/zinc/23/22/51/132232251.db2.gz	CCUNMOBWKQNNNC-GJZGRUSLSA-N	0	0	400.592	4.663	1	0		HJAFRN
Cc1c(C(=O)N2CCCC[C@H]2C)sc2ncnc(N3CCc4ccccc4C3)c12	ZINC000002931557	132259953	/nfs/dbraw/zinc/25/99/53/132259953.db2.gz	WADORZBBAWDWIC-OAHLLOKOSA-N	0	0	406.555	4.577	3	0		HJAFRN
O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccco1	ZINC000004356090	132275762	/nfs/dbraw/zinc/27/57/62/132275762.db2.gz	NVNVFISQZPQKMK-UHFFFAOYSA-N	0	0	419.506	4.897	3	0		HJAFRN
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2)O1	ZINC000029407943	581098919	/nfs/dbraw/zinc/09/89/19/581098919.db2.gz	FQZXNMTTYNRQMB-QDNWOOLPSA-N	0	0	411.256	4.791	1	0		HJAFRN
O=C1C[C@H](O)C[C@H](CCc2c(Cl)cc(Cl)cc2OCC2CCCCC2)O1	ZINC000029411773	581099001	/nfs/dbraw/zinc/09/90/01/581099001.db2.gz	FYDXWMWLCSEPLS-CVEARBPZSA-N	0	0	401.330	4.952	1	0		HJAFRN
CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cnc3ccccc3c2)cc1	ZINC000003814627	581100107	/nfs/dbraw/zinc/10/01/07/581100107.db2.gz	QNEDJHHKBRZHMD-UHFFFAOYSA-N	0	0	417.412	4.510	1	0		HJAFRN
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc2c1OCO2	ZINC000095913633	291276956	/nfs/dbraw/zinc/27/69/56/291276956.db2.gz	RKSBJQZDPAGEQW-WVGOSAFVSA-N	0	0	416.470	4.535	1	0	biogenic,in-vitro	HJAFRN
O=C(Nc1cccc2cccnc21)N1CCN(c2ccccc2C(F)(F)F)CC1	ZINC000028107613	132492439	/nfs/dbraw/zinc/49/24/39/132492439.db2.gz	OOZNKPBRONWGPE-UHFFFAOYSA-N	0	0	400.404	4.608	1	0		HJAFRN
CC1(C)[C@@H]2CC[C@@]3(C)Oc4cc(O)c([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)cc4[C@@H]1[C@@H]23	ZINC000100774253	574418629	/nfs/dbraw/zinc/41/86/29/574418629.db2.gz	IJVOVAHXZFALHZ-YJVIZRIWSA-N	0	0	422.477	4.811	1	0	endogenous,in-man	HJAFRN
COc1ccc(N(CC(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc21	ZINC000053314273	581093637	/nfs/dbraw/zinc/09/36/37/581093637.db2.gz	VEVYGWIJJVCOCH-UHFFFAOYSA-N	0	0	415.490	4.705	1	0		HJAFRN
C[C@H](C(=O)CN1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ncco1	ZINC000169295082	581095169	/nfs/dbraw/zinc/09/51/69/581095169.db2.gz	USIACVWKSQEQGG-RBQRDFNRSA-N	0	0	423.463	4.635	1	0		HJAFRN
CCCCCCCCCCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094906	717140931	/nfs/dbraw/zinc/14/09/31/717140931.db2.gz	XKAZIAFZAQAHHG-SFTDATJTSA-O	0	0	416.623	4.531	1	0	in-vitro	HJAFRN
C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)C[C@H]1[C@@H](C)C[C@@H](C=C(C)C)OC(C)=O	ZINC000095908897	291271535	/nfs/dbraw/zinc/27/15/35/291271535.db2.gz	ZIISMZIZMXGTAW-YQJWFCKZSA-N	0	0	422.562	4.766	1	0	biogenic,in-vitro	HJAFRN
CC(C)=CC(=O)O/C=C/[C@H]1[C@@H](CC(C)=O)C(=O)[C@@H]2COC(C)(C)[C@@H]3CC[C@@]1(C)C[C@@H]32	ZINC000095911272	291272918	/nfs/dbraw/zinc/27/29/18/291272918.db2.gz	FXXKPLFBIHAEOU-FYXICUFOSA-N	0	0	416.558	4.651	1	0	biogenic,in-vitro	HJAFRN
CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccccc1)[C@@H](O)C3=O)C=CC(C)(C)O2	ZINC000038628344	291273425	/nfs/dbraw/zinc/27/34/25/291273425.db2.gz	UNYRLLNPZQFKTP-FCHUYYIVSA-N	0	0	406.478	4.762	1	0	biogenic,in-vitro	HJAFRN
CC(C)=CCc1cc(C[C@H](O)C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O	ZINC000085956029	571792491	/nfs/dbraw/zinc/79/24/91/571792491.db2.gz	DKIYWPRXYDNQFG-DEOSSOPVSA-N	0	0	410.510	4.607	1	0	endogenous,in-man	HJAFRN
C[N@H+](CCCOc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)CCC(=O)[O-]	ZINC000013475302	581097365	/nfs/dbraw/zinc/09/73/65/581097365.db2.gz	UPTYGKDLTUSHGJ-UHFFFAOYSA-N	0	0	412.511	4.778	1	0		HJAFRN
Nc1ccc(C(=O)N2CCc3c4cc(Cl)ccc4[nH]c3[C@H]2c2cccc(O)c2)cc1	ZINC000049808052	581098469	/nfs/dbraw/zinc/09/84/69/581098469.db2.gz	ZHWJPDULTKWIKS-HSZRJFAPSA-N	0	0	417.896	4.897	1	0		HJAFRN
CCC[C@@H](CC(=O)OC)c1c2c(c(O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2	ZINC000014557643	291275232	/nfs/dbraw/zinc/27/52/32/291275232.db2.gz	JDIQSGWDOULBFU-RDBSUJKOSA-N	0	0	402.487	4.623	1	0	biogenic,in-vitro	HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	ZINC000029410839	581096296	/nfs/dbraw/zinc/09/62/96/581096296.db2.gz	XZGUOAXOYPYCGD-HUJQDINBSA-N	0	0	400.607	4.645	1	0		HJAFRN
O=C1[C@@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccn1	ZINC000004172267	557524067	/nfs/dbraw/zinc/52/40/67/557524067.db2.gz	NJISHQWUFSGDBB-GCYXNMHMSA-N	0	0	404.469	4.505	1	0		HJAFRN
C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2C(=O)CC[C@@H]2c2ccccc2)cc1	ZINC000012355177	581094911	/nfs/dbraw/zinc/09/49/11/581094911.db2.gz	NUXNHYJNSHRNAN-OPAMFIHVSA-N	0	0	414.509	4.897	1	0		HJAFRN
C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2C(=O)CC[C@H]2c2ccccc2)cc1	ZINC000012355186	581094933	/nfs/dbraw/zinc/09/49/33/581094933.db2.gz	NUXNHYJNSHRNAN-AOMKIAJQSA-N	0	0	414.509	4.897	1	0		HJAFRN
CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CCC[C@]4(C)[C@H]3CC[C@]12C	ZINC000169368485	581096312	/nfs/dbraw/zinc/09/63/12/581096312.db2.gz	HNCAMNUTTBOMFY-PAPZRDAFSA-N	0	0	402.623	4.725	1	0		HJAFRN
COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC	ZINC000013684333	581097350	/nfs/dbraw/zinc/09/73/50/581097350.db2.gz	ROYLPDZGPLFQSV-UHFFFAOYSA-N	0	0	422.485	4.894	1	0		HJAFRN
CC(C)=CCc1c(O)c2c(c3c1OC(=O)C[C@H]3c1ccccc1)O[C@@H](C)[C@H](C)C2=O	ZINC000038319529	291273437	/nfs/dbraw/zinc/27/34/37/291273437.db2.gz	GDBZTZISXRIMID-MPGHIAIKSA-N	0	0	406.478	4.942	1	0	biogenic,in-vitro	HJAFRN
O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(-c4ccccc4)cc3)ccc12	ZINC000013677026	132458741	/nfs/dbraw/zinc/45/87/41/132458741.db2.gz	LSLOXWPUCPTPBQ-UHFFFAOYSA-N	0	0	413.473	4.876	1	0		HJAFRN
CC(C)n1cnc2c1nc(N1CCCC[C@H]1CCO)nc2Nc1ccc(Cl)cc1	ZINC000026475098	132489634	/nfs/dbraw/zinc/48/96/34/132489634.db2.gz	CMZCHRPQVPCQAP-KRWDZBQOSA-N	0	0	414.941	4.546	1	0		HJAFRN
CC(C)=CCc1cc([C@@H]2Oc3c(ccc(O)c3CC=C(C)C)C(=O)[C@H]2O)ccc1O	ZINC000013485404	571702176	/nfs/dbraw/zinc/70/21/76/571702176.db2.gz	LAQLCZKPJGMFRM-RPWUZVMVSA-N	0	0	408.494	4.793	1	0	endogenous,in-man	HJAFRN
CC1(C)[C@@H]2c3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c(O)cc3O[C@]3(C)CC[C@H]1[C@H]23	ZINC000100774255	574418637	/nfs/dbraw/zinc/41/86/37/574418637.db2.gz	IJVOVAHXZFALHZ-YCLYLIBOSA-N	0	0	422.477	4.811	1	0	endogenous,in-man	HJAFRN
CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CCC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000169713460	581096340	/nfs/dbraw/zinc/09/63/40/581096340.db2.gz	HNCAMNUTTBOMFY-HVVYPDPHSA-N	0	0	402.623	4.725	1	0		HJAFRN
O=C(c1cnccn1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1	ZINC000003955929	132269203	/nfs/dbraw/zinc/26/92/03/132269203.db2.gz	FIZXQXATBUPVQM-UHFFFAOYSA-N	0	0	412.537	4.666	1	0		HJAFRN
CC1(C)[C@@H]2c3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c(O)cc3O[C@@]3(C)CC[C@H]1[C@H]23	ZINC000100774260	571819291	/nfs/dbraw/zinc/81/92/91/571819291.db2.gz	IJVOVAHXZFALHZ-WWBIQKNXSA-N	0	0	422.477	4.811	1	0	endogenous,in-man	HJAFRN
Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2[nH]c(=O)ccc2c1	ZINC000040424451	581092856	/nfs/dbraw/zinc/09/28/56/581092856.db2.gz	ZCODMNNZMDUNCR-UHFFFAOYSA-N	0	0	424.504	4.751	1	0		HJAFRN
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@H]3CCCO3)sc2c1	ZINC000013533942	581092897	/nfs/dbraw/zinc/09/28/97/581092897.db2.gz	SMACRHCODVADBJ-OAHLLOKOSA-N	0	0	415.902	4.628	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000299821167	581096317	/nfs/dbraw/zinc/09/63/17/581096317.db2.gz	XZGUOAXOYPYCGD-ZVGQTJLQSA-N	0	0	400.607	4.645	1	0		HJAFRN
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cn1cnc2ccccc21)C(F)(F)F	ZINC000034802064	581100211	/nfs/dbraw/zinc/10/02/11/581100211.db2.gz	JJSZJRHRVRGDNH-HXUWFJFHSA-N	0	0	410.411	4.845	1	0		HJAFRN
O=C1N(CC2CC2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1	ZINC000006579611	581101809	/nfs/dbraw/zinc/10/18/09/581101809.db2.gz	DXCWLVDKAIRNLW-TWJOJJKGSA-N	0	0	418.581	4.518	1	0		HJAFRN
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@@]1(C)C2=CC[C@@H](c4ccoc4)[C@]2(C)CC[C@H]31	ZINC000005742262	291273925	/nfs/dbraw/zinc/27/39/25/291273925.db2.gz	OXRFOFGXNAZNSV-PJHHLLCLSA-N	0	0	424.537	4.816	1	0	biogenic,in-vitro	HJAFRN
CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@H]2CCCC[C@@H]2CCCO)c1	ZINC000085629198	291275072	/nfs/dbraw/zinc/27/50/72/291275072.db2.gz	LXHMXYRWGMCGCZ-LGVFNWMJSA-N	0	0	420.590	4.935	1	0	biogenic,in-vitro	HJAFRN
C[C@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc(O)c(OCCc3ccccc3)c2)CC1	ZINC000085629208	291278696	/nfs/dbraw/zinc/27/86/96/291278696.db2.gz	WWZGRLMHQUMKNE-JTJYXVOQSA-N	0	0	408.538	4.869	1	0	biogenic,in-vitro	HJAFRN
CC(C)=CCOc1c(C)cc(O)c2c1[C@H](O)Oc1ccc(CC=C(C)C)c(O)c1C2=O	ZINC000013373314	560215277	/nfs/dbraw/zinc/21/52/77/560215277.db2.gz	WFHNNILBVLUOKP-RUZDIDTESA-N	0	0	424.493	4.874	1	0	in-vitro	HJAFRN
Nc1ccc(C(=O)N2CCc3c4cc(Cl)ccc4[nH]c3[C@@H]2c2cccc(O)c2)cc1	ZINC000049808053	581098425	/nfs/dbraw/zinc/09/84/25/581098425.db2.gz	ZHWJPDULTKWIKS-QHCPKHFHSA-N	0	0	417.896	4.897	1	0		HJAFRN
Cc1c(C(=O)N2C[C@H](C)C[C@@H](C)C2)sc2nc(C)nc(N3CCC(C)CC3)c12	ZINC000000753921	132232250	/nfs/dbraw/zinc/23/22/50/132232250.db2.gz	CCUNMOBWKQNNNC-HUUCEWRRSA-N	0	0	400.592	4.663	1	0		HJAFRN
CSc1cccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1	ZINC000002468532	132255164	/nfs/dbraw/zinc/25/51/64/132255164.db2.gz	WRLKSMMVCFOQAH-CRAIPNDOSA-N	0	0	405.317	4.941	1	0		HJAFRN
O=C(Nc1cnc2ccccc2c1)N1CCN(c2ccccc2C(F)(F)F)CC1	ZINC000028099044	132492340	/nfs/dbraw/zinc/49/23/40/132492340.db2.gz	YTHWQVOHHMPMBH-UHFFFAOYSA-N	0	0	400.404	4.608	1	0		HJAFRN
CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4Cc5c6ccccc6[nH]c5[C@@]43C)C2=C[C@H]1O	ZINC000095619956	571798800	/nfs/dbraw/zinc/79/88/00/571798800.db2.gz	FROHWGGMFSFTTA-BUKZCHMMSA-N	0	0	421.581	4.634	1	0	endogenous,in-man	HJAFRN
CC(C)(C)c1cc(/C=C2\CCN(c3cccnc3)S2(=O)=O)cc(C(C)(C)C)c1O	ZINC000013558273	581095047	/nfs/dbraw/zinc/09/50/47/581095047.db2.gz	SXYAAQMHWCZBCC-LDADJPATSA-N	0	0	414.571	4.963	1	0		HJAFRN
CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CCC[C@]4(C)[C@H]3CC[C@]12C	ZINC000169368486	581096276	/nfs/dbraw/zinc/09/62/76/581096276.db2.gz	HNCAMNUTTBOMFY-SMIYNLNTSA-N	0	0	402.623	4.725	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	ZINC000029410836	581096309	/nfs/dbraw/zinc/09/63/09/581096309.db2.gz	XZGUOAXOYPYCGD-XRFSGYNMSA-N	0	0	400.607	4.645	1	0		HJAFRN
CC[C@H]1CCN(C)[C@H](Nc2c3ccccc3[nH]c(=O)c2-c2nc3ccccc3[nH]2)C1	ZINC000040953103	581099070	/nfs/dbraw/zinc/09/90/70/581099070.db2.gz	TVMVUMUJXVSING-YWZLYKJASA-N	0	0	401.514	4.561	1	0		HJAFRN
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2OCCc2ccccc2)O1	ZINC000029408070	581099523	/nfs/dbraw/zinc/09/95/23/581099523.db2.gz	CXWIRFKDKJUFDY-NGHLMZTLSA-N	0	0	407.293	4.695	1	0		HJAFRN
CC(C)=CCc1c2c(c(O)c3c1OC[C@@H](c1ccc(O)cc1O)C3=O)C=CC(C)(C)O2	ZINC000005158979	291273431	/nfs/dbraw/zinc/27/34/31/291273431.db2.gz	QIUJXSRLJRBVHI-SFHVURJKSA-N	0	0	422.477	4.855	1	0	biogenic,in-vitro	HJAFRN
CO[C@@H]1CC(=O)[C@H]2[C@@H]3[C@@H]4C[C@@](C)([C@@]3(C)[C@]3(CC[C@]5(CCC[C@@H]5CCO)C3)CC4)[C@@]12O	ZINC000103575305	291276255	/nfs/dbraw/zinc/27/62/55/291276255.db2.gz	MLJOFDODJGSSER-BCUOWZMASA-N	0	0	416.602	4.600	1	0	biogenic,in-vitro	HJAFRN
Clc1ccc(N2CCN(Cc3cnn4c3cccc4-c3ccccc3)CC2)cc1	ZINC000013438656	132455557	/nfs/dbraw/zinc/45/55/57/132455557.db2.gz	XDYCBVKXSXIDCW-UHFFFAOYSA-N	0	0	402.929	4.977	1	0		HJAFRN
FC(F)(F)c1cccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)c1	ZINC000013755928	132459239	/nfs/dbraw/zinc/45/92/39/132459239.db2.gz	UOPMUBWAOQBXJF-UHFFFAOYSA-N	0	0	402.445	4.894	1	0		HJAFRN
CCN(CC)C(=O)/C=C1/CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000098082593	581096264	/nfs/dbraw/zinc/09/62/64/581096264.db2.gz	XZGUOAXOYPYCGD-PTODDXFPSA-N	0	0	400.607	4.645	1	0		HJAFRN
Brc1cccc(Nc2ncnc3cnc(NCCc4ccccn4)cc32)c1	ZINC000021289149	581092124	/nfs/dbraw/zinc/09/21/24/581092124.db2.gz	JGLPCRUFWFOQKT-UHFFFAOYSA-N	0	0	421.302	4.581	1	0		HJAFRN
C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2C(=O)CC[C@H]2c2ccccc2)cc1	ZINC000012355183	581094872	/nfs/dbraw/zinc/09/48/72/581094872.db2.gz	NUXNHYJNSHRNAN-ZHRRBRCNSA-N	0	0	414.509	4.897	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000034801186	581096287	/nfs/dbraw/zinc/09/62/87/581096287.db2.gz	XZGUOAXOYPYCGD-VXUOHWPJSA-N	0	0	400.607	4.645	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000034801185	581096320	/nfs/dbraw/zinc/09/63/20/581096320.db2.gz	XZGUOAXOYPYCGD-IVMCVYAESA-N	0	0	400.607	4.645	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000058569387	581096344	/nfs/dbraw/zinc/09/63/44/581096344.db2.gz	XZGUOAXOYPYCGD-BSRGMJJZSA-N	0	0	400.607	4.645	1	0		HJAFRN
COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@@H](c1cc(C)cc(C)c1)O2	ZINC000026174787	581099489	/nfs/dbraw/zinc/09/94/89/581099489.db2.gz	OKMFMKSZIXQMRJ-HSZRJFAPSA-N	0	0	409.507	4.832	1	0		HJAFRN
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCCC3)n2)cc1	ZINC000043059865	581099633	/nfs/dbraw/zinc/09/96/33/581099633.db2.gz	CXMNVVPEMHYESO-UHFFFAOYSA-N	0	0	414.449	4.525	1	0		HJAFRN
CS(=O)(=O)c1ccc([C@@H]2Sc3ccccc3C(=O)N2c2ccc(F)cc2)cc1	ZINC000043016391	581100156	/nfs/dbraw/zinc/10/01/56/581100156.db2.gz	CAZFILKGZKZPEU-NRFANRHFSA-N	0	0	413.495	4.681	1	0		HJAFRN
CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CCC[C@]4(C)[C@H]3CC[C@]12C	ZINC000169368483	581096262	/nfs/dbraw/zinc/09/62/62/581096262.db2.gz	HNCAMNUTTBOMFY-LWDIIJGKSA-N	0	0	402.623	4.725	1	0		HJAFRN
CCC[C@@H]1c2cc[nH]c2CC=C1C(=O)CC(=O)CCc1ccc(O)c2c1CCCO2	ZINC000103531694	291275238	/nfs/dbraw/zinc/27/52/38/291275238.db2.gz	YPLYOBWJRAHFTJ-TZIWHRDSSA-N	0	0	406.502	4.519	1	0	biogenic,in-vitro	HJAFRN
COc1cc(OC)c([C@H]2[C@H](c3cc(OC)c(OC)cc3OC)[C@@H](C)[C@@H]2C)cc1OC	ZINC000027719017	291276648	/nfs/dbraw/zinc/27/66/48/291276648.db2.gz	WCERJEZPIONOJU-NHCASCSRSA-N	0	0	416.514	4.891	1	0	biogenic,in-vitro	HJAFRN
Fc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCCc3ccccc32)cc1	ZINC000001360783	132244625	/nfs/dbraw/zinc/24/46/25/132244625.db2.gz	PHLXQWKNUVFUHP-DEOSSOPVSA-N	0	0	413.500	4.597	3	0	aggregator	HJAFRN
O=C(Nc1cc2ccccc2cn1)N1CCN(c2ccccc2C(F)(F)F)CC1	ZINC000028109354	132492445	/nfs/dbraw/zinc/49/24/45/132492445.db2.gz	RRFBROIHUWRWGX-UHFFFAOYSA-N	0	0	400.404	4.608	1	0		HJAFRN
O=C1[C@@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1Cc1ccco1	ZINC000004172291	557524064	/nfs/dbraw/zinc/52/40/64/557524064.db2.gz	XGZMPBYVTSBLSM-RRJCBXKSSA-N	0	0	407.469	4.699	1	0		HJAFRN
COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@H](c1cc(C)cc(C)c1)O2	ZINC000026174783	581099355	/nfs/dbraw/zinc/09/93/55/581099355.db2.gz	OKMFMKSZIXQMRJ-QHCPKHFHSA-N	0	0	409.507	4.832	1	0		HJAFRN
COc1cc([C@H]2[C@H](C)[C@H](C)[C@H]2c2cc(OC)c(OC)cc2OC)cc2c1OCO2	ZINC000014610323	291276658	/nfs/dbraw/zinc/27/66/58/291276658.db2.gz	ZOPMRKPKXCYODT-UEEQEXNOSA-N	0	0	400.471	4.603	1	0	biogenic,in-vitro	HJAFRN
COc1c2c(c(C)c3c1C[C@@H]1[C@@](C)(CC[C@@H]4C(C)(C)C(=O)CC[C@@]41C)O3)COC2=O	ZINC000013374490	571698710	/nfs/dbraw/zinc/69/87/10/571698710.db2.gz	JCUWKPURUZEBFJ-INSIIIQSSA-N	0	0	412.526	4.789	1	0	endogenous,in-man	HJAFRN
C[C@@H](C(=O)CN1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ncco1	ZINC000169295084	581095117	/nfs/dbraw/zinc/09/51/17/581095117.db2.gz	USIACVWKSQEQGG-ZAOYMGCJSA-N	0	0	423.463	4.635	1	0		HJAFRN
CCN(CC)C(=O)/C=C1\CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000034801181	581096290	/nfs/dbraw/zinc/09/62/90/581096290.db2.gz	XZGUOAXOYPYCGD-UYFDGOLVSA-N	0	0	400.607	4.645	1	0		HJAFRN
Nc1[nH]nc2ccnc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12	ZINC000029129815	581096586	/nfs/dbraw/zinc/09/65/86/581096586.db2.gz	HCBPLVRDBFSYDE-UHFFFAOYSA-N	0	0	412.375	4.870	1	0		HJAFRN
CS(=O)(=O)Nc1ccc2c(c1)[C@H](c1ccccc1)Oc1cccc(OC(F)F)c1-2	ZINC000026176656	581098401	/nfs/dbraw/zinc/09/84/01/581098401.db2.gz	WFSBONJXUAXVJH-FQEVSTJZSA-N	0	0	417.433	4.808	1	0		HJAFRN
O=c1ccc2c(cc[n+]([O-])c2-c2ccc(F)cc2F)n1-c1c(Cl)cccc1Cl	ZINC000036988457	581098954	/nfs/dbraw/zinc/09/89/54/581098954.db2.gz	FCJMQXODPHVAOG-UHFFFAOYSA-N	0	0	419.214	4.876	1	0		HJAFRN
CS(=O)(=O)c1ccc(-c2sc3nc(C(F)(F)F)nn3c2-c2ccccc2)cc1	ZINC000027704009	581100102	/nfs/dbraw/zinc/10/01/02/581100102.db2.gz	SWKWTJVJCSGVET-UHFFFAOYSA-N	0	0	423.441	4.547	1	0		HJAFRN
NC(=O)c1sc(-c2cnn3ccccc23)cc1OCc1ccccc1C(F)(F)F	ZINC000043123518	581100908	/nfs/dbraw/zinc/10/09/08/581100908.db2.gz	PAUHHPAGKWCLHG-UHFFFAOYSA-N	0	0	417.412	4.760	1	0		HJAFRN
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H]1O[C@H]2[C@H](C)[C@@H]1C	ZINC000095913854	291276961	/nfs/dbraw/zinc/27/69/61/291276961.db2.gz	RNIZTMIJCBCDBR-XIVNJKIFSA-N	0	0	414.454	4.515	1	0	biogenic,in-vitro	HJAFRN
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3c1ccccc1Cl	ZINC000001860096	132248255	/nfs/dbraw/zinc/24/82/55/132248255.db2.gz	LLGWZMDRBOYEMS-UHFFFAOYSA-N	0	0	406.920	4.764	1	0		HJAFRN
Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1	ZINC000028528061	132493097	/nfs/dbraw/zinc/49/30/97/132493097.db2.gz	ZNCSNNAOFHIHHT-UHFFFAOYSA-N	0	0	408.505	4.843	1	0		HJAFRN
CC(C)=CCc1cc([C@H]2Oc3c(ccc(O)c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O	ZINC000005854702	571690242	/nfs/dbraw/zinc/69/02/42/571690242.db2.gz	LAQLCZKPJGMFRM-BJKOFHAPSA-N	0	0	408.494	4.793	1	0	endogenous,in-man	HJAFRN
CC[C@H]1CCN(C)[C@@H](Nc2c3ccccc3[nH]c(=O)c2-c2nc3ccccc3[nH]2)C1	ZINC000169291273	581099187	/nfs/dbraw/zinc/09/91/87/581099187.db2.gz	TVMVUMUJXVSING-MGPUTAFESA-N	0	0	401.514	4.561	1	0		HJAFRN