smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(CC[C@]2(OC(C)=O)CC[C@H](CCCCCCO)[C@H](O)C2)ccc1O	ZINC000085627722	291252827	/nfs/dbraw/zinc/25/28/27/291252827.db2.gz	MZUJFBWKTSQUIW-WPYKKVEZSA-N	0	0	408.535	3.739	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)O[C@@H]3OC	ZINC000014435110	291253256	/nfs/dbraw/zinc/25/32/56/291253256.db2.gz	XURLTFUKDPZAPN-QFIPXVFZSA-N	0	0	410.378	3.774	1	0	biogenic,in-vitro	HHAFRN
CN(C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)c1ccccc1F	ZINC000006936806	132321438	/nfs/dbraw/zinc/32/14/38/132321438.db2.gz	HCXSPSQSCFIVSU-UHFFFAOYSA-N	0	0	422.508	3.571	1	0		HHAFRN
O=C(N[C@H]1CCCc2c1cnn2-c1ccccc1F)c1ccccc1N1CCOCC1	ZINC000015068189	132461201	/nfs/dbraw/zinc/46/12/01/132461201.db2.gz	PGUOERZYMDERSZ-FQEVSTJZSA-N	0	0	420.488	3.655	3	0		HHAFRN
CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)NC[C@H]3CCCO3)cc21	ZINC000004932105	536305545	/nfs/dbraw/zinc/30/55/45/536305545.db2.gz	JLEIUWDADZVDCT-SDLDRHLBSA-N	0	0	412.486	3.844	3	0		HHAFRN
CS(=O)(=O)c1ccc(-c2cnn(-c3ccccc3)c(=O)c2-c2ccccc2)cc1	ZINC000013487663	581099624	/nfs/dbraw/zinc/09/96/24/581099624.db2.gz	MAXGWTGCLOXELV-UHFFFAOYSA-N	0	0	402.475	3.970	1	0		HHAFRN
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1	ZINC000003814694	581100791	/nfs/dbraw/zinc/10/07/91/581100791.db2.gz	PBMQINHMSIZXSH-UHFFFAOYSA-N	0	0	407.417	3.694	1	0		HHAFRN
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc3ccccc3o2)cc1	ZINC000003814692	581100957	/nfs/dbraw/zinc/10/09/57/581100957.db2.gz	NRHIQVOTOADHAI-UHFFFAOYSA-N	0	0	407.373	3.952	1	0		HHAFRN
CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc(CO)oc31)C[C@@H](C(C)(C)O)O2	ZINC000085594452	291248400	/nfs/dbraw/zinc/24/84/00/291248400.db2.gz	MPAJZGJSQLODOM-KRWDZBQOSA-N	0	0	402.487	3.805	1	0	biogenic,in-vitro	HHAFRN
COC[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](COC)Cc1ccc(OC)c(OC)c1	ZINC000014437705	291251768	/nfs/dbraw/zinc/25/17/68/291251768.db2.gz	XNNGPIAYZKIQAH-RTBURBONSA-N	0	0	402.487	3.743	1	0	biogenic,in-vitro	HHAFRN
O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(Br)cc3)ccc12	ZINC000013676989	132458769	/nfs/dbraw/zinc/45/87/69/132458769.db2.gz	VJEXJBQVQBXOIO-UHFFFAOYSA-N	0	0	416.271	3.971	1	0		HHAFRN
CC1=C(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C2(CCC(C)CC2)OC1=O	ZINC000004924838	535218698	/nfs/dbraw/zinc/21/86/98/535218698.db2.gz	CXYJREUDQXXONR-UHFFFAOYSA-N	0	0	402.922	3.811	1	0		HHAFRN
COc1c(C)c(=O)oc(/C=C\C=C\C=C/C(C)=C/[C@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1C	ZINC000014927153	571727609	/nfs/dbraw/zinc/72/76/09/571727609.db2.gz	WQOZGNFAVRFSGE-JDMZJNBQSA-N	0	0	416.514	3.626	1	0	endogenous,in-man	HHAFRN
COc1cc2c(cc1OCCn1ccnn1)ncnc2Nc1ccc(Cl)cc1F	ZINC000013803335	581095546	/nfs/dbraw/zinc/09/55/46/581095546.db2.gz	ZDUNROKMXDSWQP-UHFFFAOYSA-N	0	0	414.828	3.845	1	0		HHAFRN
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccc(OC)cc1	ZINC000029476399	581097935	/nfs/dbraw/zinc/09/79/35/581097935.db2.gz	INXPEFDXUAPBRR-FQEVSTJZSA-N	0	0	417.546	3.948	1	0		HHAFRN
O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCn3ccnc3)c1cc2-c1ccccc1	ZINC000045497876	581098158	/nfs/dbraw/zinc/09/81/58/581098158.db2.gz	ARBSTLGRZNKZRL-UHFFFAOYSA-N	0	0	422.444	3.947	1	0		HHAFRN
Cn1cccc1CNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1	ZINC000029132121	581098790	/nfs/dbraw/zinc/09/87/90/581098790.db2.gz	GNJSDQWCVFRBLY-UHFFFAOYSA-N	0	0	410.421	3.517	1	0		HHAFRN
COc1ccc(F)cc1C(C)(C)C[C@](O)(CN1C[C@H](C)O[C@@H](C)C1)C(F)(F)F	ZINC000034802048	581100226	/nfs/dbraw/zinc/10/02/26/581100226.db2.gz	YRAUBPBLFNFPPH-NJSLBKSFSA-N	0	0	407.448	3.905	1	0		HHAFRN
CC(C)(O)[C@@H]1Cc2c(cc3oc(C4(O)CCCC4)cc(=O)c3c2OC2CCCC2)O1	ZINC000085594478	291247830	/nfs/dbraw/zinc/24/78/30/291247830.db2.gz	XXTNSCUVJBTGFF-IBGZPJMESA-N	0	0	414.498	3.950	1	0	biogenic,in-vitro	HHAFRN
COC(=O)C1=CCC[C@@H]2[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H](C)C[C@H](OC(C)=O)[C@@]12C	ZINC000038899941	291250949	/nfs/dbraw/zinc/25/09/49/291250949.db2.gz	FTEABFMXJHIPSR-PPSPBXPTSA-N	0	0	416.470	3.741	1	0	biogenic,in-vitro	HHAFRN
COC(=O)/C=C(\C)CC[C@]1(C)[C@H]2C[C@H](C(C)=O)[C@](C)(O)[C@]2(C)C[C@@H](OC(C)=O)[C@H]1C	ZINC000095909196	291250985	/nfs/dbraw/zinc/25/09/85/291250985.db2.gz	JFXHBZJISWEQOJ-BQLPAVKISA-N	0	0	422.562	3.846	1	0	biogenic,in-vitro	HHAFRN
COc1cc(CCC(O)=CC(=O)CCC[C@H](O)CCc2cccc(O)c2)ccc1O	ZINC000085627121	291252825	/nfs/dbraw/zinc/25/28/25/291252825.db2.gz	ADLGPORJPYLWAY-IBGZPJMESA-N	0	0	414.498	3.731	1	0	biogenic,in-vitro	HHAFRN
COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)ccc1O	ZINC000014697278	291253171	/nfs/dbraw/zinc/25/31/71/291253171.db2.gz	KKBKTGYRMZXDKM-CJFMBICVSA-N	0	0	420.461	3.918	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H]1CO[C@@H]2[C@@H]1C	ZINC000085836825	291253527	/nfs/dbraw/zinc/25/35/27/291253527.db2.gz	MVOPFIRCIHUXFO-RGIROJJOSA-N	0	0	414.454	3.996	1	0	biogenic,in-vitro	HHAFRN
CC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N(c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OC)cc1	ZINC000004759674	132288153	/nfs/dbraw/zinc/28/81/53/132288153.db2.gz	YJLQBDQPQIUHKW-NFHUAXAMSA-N	0	0	424.497	3.823	1	0		HHAFRN
Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccc2)CC1	ZINC000006803098	132317657	/nfs/dbraw/zinc/31/76/57/132317657.db2.gz	IJCBVSROZHDECE-UHFFFAOYSA-N	0	0	411.509	3.934	1	0		HHAFRN
COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1N1CCN(C)CC1	ZINC000000837368	523747520	/nfs/dbraw/zinc/74/75/20/523747520.db2.gz	NECBFUUHCUJAGU-UHFFFAOYSA-N	0	0	402.498	3.761	1	0		HHAFRN
CCOc1ccccc1-c1nnc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)n1CC	ZINC000004195730	557527647	/nfs/dbraw/zinc/52/76/47/557527647.db2.gz	CWPYVDQQUPMLSF-ZMSDIMECSA-N	0	0	400.548	3.761	1	0		HHAFRN
COc1cc(-c2coc3cc(OC)c(OC)c(OC)c3c2=O)cc(OC)c1OC	ZINC000003197555	560188706	/nfs/dbraw/zinc/18/87/06/560188706.db2.gz	NCEXCGUAXVAJMI-UHFFFAOYSA-N	0	0	402.399	3.512	3	0	in-vitro	HHAFRN
COc1c(C)c(=O)oc(/C=C\C=C\C=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@](C)(O)[C@@H]2O)c1C	ZINC000014927157	571728587	/nfs/dbraw/zinc/72/85/87/571728587.db2.gz	WQOZGNFAVRFSGE-GHIJTFDNSA-N	0	0	416.514	3.626	1	0	endogenous,in-man	HHAFRN
Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCO)n2)s1	ZINC000014952192	581092893	/nfs/dbraw/zinc/09/28/93/581092893.db2.gz	HLEQFFPIXAPVEP-UHFFFAOYSA-N	0	0	403.895	3.900	1	0		HHAFRN
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c4c(ccc3Cl)OCO4)n2)c1	ZINC000029043084	581100126	/nfs/dbraw/zinc/10/01/26/581100126.db2.gz	QTFCKBFCXDAZIU-UHFFFAOYSA-N	0	0	418.862	3.749	1	0	in-vivo	HHAFRN
C/C1=C2\OC(=O)[C@H]3[C@@H]2[C@@H](O[C@@]3(C)O)/C(C)=C\CC2=C(C(C)C)CC(=O)O[C@@]2(C)CC1	ZINC000095909689	291246524	/nfs/dbraw/zinc/24/65/24/291246524.db2.gz	YAEXNKPEJYCROB-BPFXJLNCSA-N	0	0	416.514	3.945	1	0	biogenic,in-vitro	HHAFRN
COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000014856801	291253160	/nfs/dbraw/zinc/25/31/60/291253160.db2.gz	ONDWGDNAFRAXCN-YJPXFSGGSA-N	0	0	400.427	3.516	1	0	biogenic,in-vitro	HHAFRN
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3c1ccc2c(c1)OCO2	ZINC000001658803	132247375	/nfs/dbraw/zinc/24/73/75/132247375.db2.gz	FCYXNMTZQWYZTE-UHFFFAOYSA-N	0	0	416.484	3.840	1	0		HHAFRN
CC[C@@H](C)NC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1	ZINC000002457849	132254967	/nfs/dbraw/zinc/25/49/67/132254967.db2.gz	MXWAGIBJADLENW-CWTRNNRKSA-N	0	0	418.291	3.561	1	0		HHAFRN
CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)[C@H]2CCCCN32)cc1	ZINC000008609735	534991020	/nfs/dbraw/zinc/99/10/20/534991020.db2.gz	HCHWOMSXVHDXLE-OAQYLSRUSA-N	0	0	407.514	3.739	1	0		HHAFRN
Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1	ZINC000044667946	581091403	/nfs/dbraw/zinc/09/14/03/581091403.db2.gz	PFHKAGAZRDERTK-OAQYLSRUSA-N	0	0	413.481	3.987	1	0	in-vitro	HHAFRN
CCc1cc(S(=O)(=O)Cc2nc3c(o2)c(Cl)ccc3Cl)c(=O)[nH]c1C	ZINC000005887502	581094119	/nfs/dbraw/zinc/09/41/19/581094119.db2.gz	PUZKWXILSRLVLO-UHFFFAOYSA-N	0	0	401.271	3.668	1	0		HHAFRN
COc1ccc(CCCCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)C)cc1	ZINC000029470257	581100253	/nfs/dbraw/zinc/10/02/53/581100253.db2.gz	URPBTVKRTSDIFK-IBGZPJMESA-N	0	0	403.519	3.557	1	0		HHAFRN
O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1	ZINC000040896425	581101474	/nfs/dbraw/zinc/10/14/74/581101474.db2.gz	DAJMEJBPGNBYEH-UHFFFAOYSA-N	0	0	400.364	3.741	1	0		HHAFRN
O=C(OCCCCc1ccccc1)[C@H]1CCCCN1S(=O)(=O)Cc1ccccc1	ZINC000027560210	581102150	/nfs/dbraw/zinc/10/21/50/581102150.db2.gz	AYXWEHKMEUGCBR-JOCHJYFZSA-N	0	0	415.555	3.937	1	0		HHAFRN
CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)c3cc4occc4c(C)c3CC[C@@]2(O)C1(C)C	ZINC000039063841	291247391	/nfs/dbraw/zinc/24/73/91/291247391.db2.gz	VVJWDPJDEOTQOZ-AWAHEQQVSA-N	0	0	414.498	3.970	1	0	biogenic,in-vitro	HHAFRN
COC/C(=C\C(C)(C)O)C/C(C)=C/COc1c(OC)cc(/C=C/CO)cc1OC	ZINC000095913823	291251005	/nfs/dbraw/zinc/25/10/05/291251005.db2.gz	RRCRIMSLECPXLR-OPHYHSOVSA-N	0	0	406.519	3.768	1	0	biogenic,in-vitro	HHAFRN
COC/C(=C\C(C)=C\COc1c(OC)cc(/C=C/CO)cc1OC)CC(C)(C)O	ZINC000095913824	291251051	/nfs/dbraw/zinc/25/10/51/291251051.db2.gz	DFXCOBVZELPWHS-NTCMAMCGSA-N	0	0	406.519	3.768	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(c(OC)c1OC)-c1c(O)c(OC)c(OC)cc1[C@H]1OC[C@@H](C2)[C@H]1C	ZINC000015274115	291253226	/nfs/dbraw/zinc/25/32/26/291253226.db2.gz	XXKVJYBTOZDMRE-YZRASEIHSA-N	0	0	416.470	3.982	1	0	biogenic,in-vitro	HHAFRN
CC(C)(C)c1ccc(Nc2nc(NCc3cccnc3)ncc2-c2nn[nH]n2)cc1	ZINC000040918434	581095092	/nfs/dbraw/zinc/09/50/92/581095092.db2.gz	SDLDBOWHHGVIPE-UHFFFAOYSA-N	0	0	401.478	3.705	1	0		HHAFRN
CCNC(=O)N1CCOc2cc(Oc3ccnc4cc(OC)c(OC)cc43)ccc21	ZINC000029134306	581095695	/nfs/dbraw/zinc/09/56/95/581095695.db2.gz	ZKVQZKJTCLSERL-UHFFFAOYSA-N	0	0	409.442	3.973	1	0		HHAFRN
CN(C)C(=O)N1Cc2cc(I)ccc2[C@@H](c2cccc(O)c2)C1	ZINC000028572512	581097460	/nfs/dbraw/zinc/09/74/60/581097460.db2.gz	OBPPICMYRQACDF-QGZVFWFLSA-N	0	0	422.266	3.626	1	0		HHAFRN
COc1cc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc(OC)c1OC	ZINC000014437208	291252505	/nfs/dbraw/zinc/25/25/05/291252505.db2.gz	QLVJRZMVFHRFAV-UHFFFAOYSA-N	0	0	402.399	3.512	1	0	biogenic,in-vitro	HHAFRN
COc1ccc2oc(-c3c(OC)c(OC)cc(OC)c3OC)cc(=O)c2c1OC	ZINC000014436541	291252830	/nfs/dbraw/zinc/25/28/30/291252830.db2.gz	NCXFRNCNVLBXSM-UHFFFAOYSA-N	0	0	402.399	3.512	1	0	biogenic,in-vitro	HHAFRN
O=C(c1cc2c(s1)c1ccccc1[nH]c2=O)N1CCN(c2ccc(F)cc2)CC1	ZINC000004920231	132294285	/nfs/dbraw/zinc/29/42/85/132294285.db2.gz	MKNWRJYMYKUXCE-UHFFFAOYSA-N	0	0	407.470	3.844	1	0		HHAFRN
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c1ccc(C(=O)Nc2ccccc2N)cn1	ZINC000028824513	132494002	/nfs/dbraw/zinc/49/40/02/132494002.db2.gz	GYINZFUSDQBGNV-IRXDYDNUSA-N	0	0	423.517	3.504	1	0		HHAFRN
CCCCN(C)C(=O)[C@@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c32)C1	ZINC000008596174	535206992	/nfs/dbraw/zinc/20/69/92/535206992.db2.gz	MZASGHCTUOHSSO-MRXNPFEDSA-N	0	0	411.481	3.899	1	0		HHAFRN
CN(C)c1ccc(NC(=O)[C@@]2(N3CCC3=O)CC[C@@H]3Cc4ccccc4C[C@@H]3C2)cc1	ZINC000006714220	560632481	/nfs/dbraw/zinc/63/24/81/560632481.db2.gz	SRRXWSAWZHWVNJ-IPVFLDMMSA-N	0	0	417.553	3.877	2	0		HHAFRN
Cc1ccc2nc(Nc3ccc(C(=O)NCc4cccs4)cc3)c(=O)n(C)c2c1	ZINC000028526442	581093009	/nfs/dbraw/zinc/09/30/09/581093009.db2.gz	QGUDHYVGNFXDIJ-UHFFFAOYSA-N	0	0	404.495	3.977	1	0		HHAFRN
Nc1nc2c(cnn2CCc2cccc(-c3cccnc3)c2)c2nc(-c3ccco3)nn21	ZINC000040933463	581093512	/nfs/dbraw/zinc/09/35/12/581093512.db2.gz	AIRHMBDFGCQOLF-UHFFFAOYSA-N	0	0	422.452	3.621	1	0		HHAFRN
C[C@H](NC1=NC(=O)[C@@](C)(c2ccc(C(=O)NC3CC3)cc2)S1)c1ccc(F)cc1	ZINC000040848108	581096319	/nfs/dbraw/zinc/09/63/19/581096319.db2.gz	VSKLTPJPTOYPER-WHEQGISXSA-N	0	0	411.502	3.913	1	0		HHAFRN
COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@@H](O)[C@@H](C)[C@@H](C)C3)OCO2	ZINC000033831494	291252171	/nfs/dbraw/zinc/25/21/71/291252171.db2.gz	HOPDFAWBFXSPSA-FHGNATFXSA-N	0	0	400.427	3.690	1	0	biogenic,in-vitro	HHAFRN
COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCOCC3)c2c1	ZINC000000587580	132228781	/nfs/dbraw/zinc/22/87/81/132228781.db2.gz	NBNCEZNBWYPDFB-UHFFFAOYSA-N	0	0	405.285	3.768	1	0		HHAFRN
Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)[C@H](C)C1	ZINC000003986655	132269497	/nfs/dbraw/zinc/26/94/97/132269497.db2.gz	NVFGLGQDPBZIJS-LLVKDONJSA-N	0	0	420.901	3.930	1	0		HHAFRN
O=C(Nc1ccc(Br)cc1)[C@H]1CC=CC[C@@H]1C(=O)OC[C@@H]1CCCO1	ZINC000001233701	557250078	/nfs/dbraw/zinc/25/00/78/557250078.db2.gz	VWJCKJXYRBQCHE-ULQDDVLXSA-N	0	0	408.292	3.692	1	0		HHAFRN
O=C(Nc1ccccc1Cl)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)O[C@H]4C[C@@H]2C[C@@H]34)c1	ZINC000013153052	558524098	/nfs/dbraw/zinc/52/40/98/558524098.db2.gz	RDHJLIIGGAPIEE-YIBUMMLISA-N	0	0	410.857	3.728	1	0		HHAFRN
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1cc2ccccc2o1)C(C)(C)C	ZINC000013588282	581092772	/nfs/dbraw/zinc/09/27/72/581092772.db2.gz	KUVBYZUUYDILIE-OXQOHEQNSA-N	0	0	402.491	3.800	1	0		HHAFRN
Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O	ZINC000049070336	581092857	/nfs/dbraw/zinc/09/28/57/581092857.db2.gz	GYWNOAVEKDTRBQ-UHFFFAOYSA-N	0	0	416.456	3.731	1	0		HHAFRN
c1cc(-c2cnn3cc(-c4cccc(OCCN5CCOCC5)c4)cnc23)cs1	ZINC000013819809	581093206	/nfs/dbraw/zinc/09/32/06/581093206.db2.gz	RIWXRSABMFAFHZ-UHFFFAOYSA-N	0	0	406.511	3.836	1	0		HHAFRN
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Oc3ccccc3)ncc1CC2	ZINC000049112762	581098743	/nfs/dbraw/zinc/09/87/43/581098743.db2.gz	GYDZFEKAOMUPJL-UHFFFAOYSA-N	0	0	412.453	3.611	1	0		HHAFRN
Cc1cccc(N2C(=S)N[C@@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)N(C)C)c1	ZINC000013497248	132455931	/nfs/dbraw/zinc/45/59/31/132455931.db2.gz	LJUAQGRPCBYPRT-UEXGIBASSA-N	0	0	415.946	3.897	1	0		HHAFRN
CCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)cc1	ZINC000006720610	535750211	/nfs/dbraw/zinc/75/02/11/535750211.db2.gz	PIJFEPHIBRZXHI-UHFFFAOYSA-N	0	0	412.515	3.796	3	0		HHAFRN
O=C(/C=C/c1ccccc1)N1CCCCN[C@H](c2ccccc2)CC(=O)NCCC1	ZINC000014652469	560224014	/nfs/dbraw/zinc/22/40/14/560224014.db2.gz	OROFOUPCOTVAJQ-NSFRLNINSA-N	0	0	405.542	3.550	1	0	in-vitro	HHAFRN
CN(C)c1ccc(NC(=O)[C@@]2(N3CCC3=O)CC[C@H]3Cc4ccccc4C[C@@H]3C2)cc1	ZINC000001410593	560583173	/nfs/dbraw/zinc/58/31/73/560583173.db2.gz	SRRXWSAWZHWVNJ-LZCXECNNSA-N	0	0	417.553	3.877	2	0		HHAFRN
C[C@H](NC1=NC(=O)[C@@](C)(c2ccc(C3(C(N)=O)CC3)cc2)S1)c1ccc(F)cc1	ZINC000040865919	581096339	/nfs/dbraw/zinc/09/63/39/581096339.db2.gz	XZVYHDOKKMKZAQ-YEJXKQKISA-N	0	0	411.502	3.538	1	0		HHAFRN
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCC2(O)CCCC2)cc1	ZINC000029414262	581099684	/nfs/dbraw/zinc/09/96/84/581099684.db2.gz	BQJIFVOOSUPULW-UHFFFAOYSA-N	0	0	415.433	3.855	1	0		HHAFRN
CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)cc1	ZINC000003814604	581100121	/nfs/dbraw/zinc/10/01/21/581100121.db2.gz	DLXQYZVXNWRFSG-UHFFFAOYSA-N	0	0	410.373	3.690	1	0		HHAFRN
O=C(Cc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000012360851	581101396	/nfs/dbraw/zinc/10/13/96/581101396.db2.gz	NJMROBZSRXDBRH-RUZDIDTESA-N	0	0	424.456	3.931	1	0		HHAFRN
O=S(=O)(c1cccc2ccccc21)N1CCN(Cc2c[nH]cn2)c2ccccc2C1	ZINC000013803047	581102222	/nfs/dbraw/zinc/10/22/22/581102222.db2.gz	QLYIRHSAPZHVEX-UHFFFAOYSA-N	0	0	418.522	3.774	1	0		HHAFRN
COc1cc2c(cc1OC)[C@H]1C(=O)c3c(O)c4c(cc3O[C@@H]1CO2)OC(C)(C)C=C4	ZINC000003197725	291253788	/nfs/dbraw/zinc/25/37/88/291253788.db2.gz	MTTUVGLGBORPBI-RTBURBONSA-N	0	0	410.422	3.714	3	0	biogenic,in-vitro	HHAFRN
COc1cc([C@H]2OC[C@H]3[C@H](c4ccc(OC)c(OC)c4)OC[C@H]32)cc2c1OCO2	ZINC000035465079	291255082	/nfs/dbraw/zinc/25/50/82/291255082.db2.gz	UTPBMRNHPNUBLT-SORVUCRQSA-N	0	0	400.427	3.516	1	0		HHAFRN
C[C@H]1C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@@H](C(C)(C)O)C4)O1	ZINC000095912540	291256815	/nfs/dbraw/zinc/25/68/15/291256815.db2.gz	YBYHQICXTIWWIY-JEOXALJRSA-N	0	0	422.433	3.740	1	0	biogenic,in-vitro	HHAFRN
CC(C)n1cnc2c1nc(N1CCCC[C@@H]1CCO)nc2NCCNc1ccccc1	ZINC000026471994	132489590	/nfs/dbraw/zinc/48/95/90/132489590.db2.gz	QVRZMAQQVHGQMR-LJQANCHMSA-N	0	0	423.565	3.673	1	0		HHAFRN
Cc1csc2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cnc12	ZINC000072322927	526452761	/nfs/dbraw/zinc/45/27/61/526452761.db2.gz	NZTHHDMYKYYNGH-UHFFFAOYSA-N	0	0	403.510	3.870	2	0		HHAFRN
CC[C@H](C)NC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1	ZINC000002457851	536168259	/nfs/dbraw/zinc/16/82/59/536168259.db2.gz	MXWAGIBJADLENW-HXPMCKFVSA-N	0	0	418.291	3.561	1	0		HHAFRN
CC1(C)OC(=O)C(Oc2cccc3cnccc32)=C1c1ccc(S(C)(=O)=O)cc1	ZINC000026935379	581093740	/nfs/dbraw/zinc/09/37/40/581093740.db2.gz	PRVRFYFBPULTKN-UHFFFAOYSA-N	0	0	409.463	3.764	1	0		HHAFRN
C[C@H](c1ccncc1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1	ZINC000169370780	581094928	/nfs/dbraw/zinc/09/49/28/581094928.db2.gz	DITLQKIQKDAIBV-QZTJIDSGSA-N	0	0	401.576	3.835	1	0		HHAFRN
CCCOc1ccc(NC(=O)c2cccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1	ZINC000012360834	581097827	/nfs/dbraw/zinc/09/78/27/581097827.db2.gz	QESAZZJJPJGKDO-UHFFFAOYSA-N	0	0	423.498	3.735	1	0		HHAFRN
CCCCC[C@H](O)/C=C/C=C(/CCCC[C@H](CCC(=O)[O-])[NH2+]CC)C[C@H](O)CO	ZINC000085490941	291249190	/nfs/dbraw/zinc/24/91/90/291249190.db2.gz	JCSCLTATSIYKRI-VGWZNDKKSA-N	0	0	413.599	3.557	1	0	biogenic,in-vitro	HHAFRN
COc1cc(CCc2cccc(O)c2)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](O)C2	ZINC000014697300	291252832	/nfs/dbraw/zinc/25/28/32/291252832.db2.gz	ROBJEENLSUOGLU-WIOPSUGQSA-N	0	0	422.477	3.937	1	0	biogenic,in-vitro	HHAFRN
O=C(CCc1ccc(O)c(OCc2ccc3cc(O)ccc3c2)c1)C[C@H](O)CCCO	ZINC000085597495	291258850	/nfs/dbraw/zinc/25/88/50/291258850.db2.gz	GGHLNYHLROWDOY-OAQYLSRUSA-N	0	0	424.493	3.855	1	0	biogenic,in-vitro	HHAFRN
C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)[C@@H]1C	ZINC000006724932	132313793	/nfs/dbraw/zinc/31/37/93/132313793.db2.gz	KSXAIWQJKUIRPO-NCXUSEDFSA-N	0	0	424.593	3.710	1	0		HHAFRN
COc1cccc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1	ZINC000013492656	581096249	/nfs/dbraw/zinc/09/62/49/581096249.db2.gz	FAAVUZJXYXGQAR-UHFFFAOYSA-N	0	0	422.356	3.944	1	0		HHAFRN
CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCCc1ccc(OC)cc1	ZINC000029476395	581097897	/nfs/dbraw/zinc/09/78/97/581097897.db2.gz	INXPEFDXUAPBRR-HXUWFJFHSA-N	0	0	417.546	3.948	1	0		HHAFRN
CN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(CC3CCCC3)n(Cc3ccccc3)c2C1=O	ZINC000013763682	581098812	/nfs/dbraw/zinc/09/88/12/581098812.db2.gz	LKLBCMPLRYIOTA-MOPGFXCFSA-N	0	0	403.530	3.847	1	0		HHAFRN
CS(=O)(=O)c1ccc(-c2nc(NCc3ccncc3)cc(C(F)(F)F)n2)cc1	ZINC000029132294	581099653	/nfs/dbraw/zinc/09/96/53/581099653.db2.gz	HXBWERLLHVXHGD-UHFFFAOYSA-N	0	0	408.405	3.573	1	0		HHAFRN
COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)ccc1O	ZINC000014697276	291253167	/nfs/dbraw/zinc/25/31/67/291253167.db2.gz	KKBKTGYRMZXDKM-NLFFAJNJSA-N	0	0	420.461	3.918	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@H]1OC[C@H](C2)[C@H]1C	ZINC000015274118	291253262	/nfs/dbraw/zinc/25/32/62/291253262.db2.gz	JLMUSMSEIUWJJB-POEZALAKSA-N	0	0	416.470	3.982	1	0	biogenic,in-vitro	HHAFRN
COc1cc([C@H]2OC[C@@H]3[C@H](c4ccc(OC)c(OC)c4)OC[C@H]32)cc2c1OCO2	ZINC000014641300	291255103	/nfs/dbraw/zinc/25/51/03/291255103.db2.gz	UTPBMRNHPNUBLT-XSRQCEPYSA-N	0	0	400.427	3.516	1	0		HHAFRN
CC(=O)N1Cc2nnc(C3CCN(c4ccccn4)CC3)n2-c2ccc(Cl)cc2C1	ZINC000003986524	132269536	/nfs/dbraw/zinc/26/95/36/132269536.db2.gz	QWHITGKBRLEYSC-UHFFFAOYSA-N	0	0	422.920	3.562	1	0		HHAFRN
O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2nncc3ccccc32)CC1	ZINC000028385608	132492865	/nfs/dbraw/zinc/49/28/65/132492865.db2.gz	NMKYLMOXRWSCMS-UHFFFAOYSA-N	0	0	408.462	3.733	1	0		HHAFRN
C1CCC(Oc2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)C1	ZINC000028949373	132494451	/nfs/dbraw/zinc/49/44/51/132494451.db2.gz	UGZLTVAHWXOTGD-UHFFFAOYSA-N	0	0	411.531	3.671	1	0		HHAFRN
COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC	ZINC000143154909	565199435	/nfs/dbraw/zinc/19/94/35/565199435.db2.gz	FGPFMACOBGPDPV-ZCVTWQBDSA-N	0	0	414.454	3.713	1	0	biogenic,in-vitro	HHAFRN
COc1ccc(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)cc1	ZINC000029128338	581093534	/nfs/dbraw/zinc/09/35/34/581093534.db2.gz	HSMSMAGPIWGXBI-UHFFFAOYSA-N	0	0	403.467	3.852	1	0		HHAFRN
CC(C)CNC(=O)c1cc(C(=O)NCc2ccccc2)nn1-c1ccc(Cl)cc1	ZINC000013491662	581097096	/nfs/dbraw/zinc/09/70/96/581097096.db2.gz	MNUWKNUZXPBPQU-UHFFFAOYSA-N	0	0	410.905	3.842	1	0		HHAFRN
O=C(Cc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000012360850	581101400	/nfs/dbraw/zinc/10/14/00/581101400.db2.gz	NJMROBZSRXDBRH-VWLOTQADSA-N	0	0	424.456	3.931	1	0		HHAFRN
COc1ccc(CN2c3ccccc3C(OCc3ccccc3)=NS2(=O)=O)cc1	ZINC000006484291	132311129	/nfs/dbraw/zinc/31/11/29/132311129.db2.gz	ATDRLWSMGDGFJH-UHFFFAOYSA-N	0	0	408.479	3.924	1	0		HHAFRN
Cc1ccc(C(=O)Nc2cc[nH]n2)cc1Nc1ncnc2c1cnn2-c1ccccc1	ZINC000029050000	581092806	/nfs/dbraw/zinc/09/28/06/581092806.db2.gz	SJNHMMYYJKYOIJ-UHFFFAOYSA-N	0	0	410.441	3.843	1	0		HHAFRN
CCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCCCc2ccccc2)cc1	ZINC000029224130	581094511	/nfs/dbraw/zinc/09/45/11/581094511.db2.gz	GXDYUJHLPNEPQM-JOCHJYFZSA-N	0	0	414.571	3.541	1	0		HHAFRN
CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1	ZINC000053230487	581096523	/nfs/dbraw/zinc/09/65/23/581096523.db2.gz	CYJPXJAPGFPLKU-UHFFFAOYSA-N	0	0	402.458	3.519	1	0		HHAFRN
COc1cc(CCC(=O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)ccc1O	ZINC000013377905	291252835	/nfs/dbraw/zinc/25/28/35/291252835.db2.gz	CDIQAHPGTJXRRX-LJQANCHMSA-N	0	0	416.470	3.571	1	0	biogenic,in-vitro	HHAFRN
COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc(OC)c1OC	ZINC000006403618	291253175	/nfs/dbraw/zinc/25/31/75/291253175.db2.gz	ONDWGDNAFRAXCN-LYDRAKHJSA-N	0	0	400.427	3.516	1	0	biogenic,in-vitro	HHAFRN
COc1cc([C@H]2OC[C@H]3[C@H]2CO[C@@H]3c2ccc(OC)c(OC)c2)cc2c1OCO2	ZINC000014641306	291255351	/nfs/dbraw/zinc/25/53/51/291255351.db2.gz	UTPBMRNHPNUBLT-REABXYAWSA-N	0	0	400.427	3.516	1	0		HHAFRN
O=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3ccccc3Cl)CC2)o1	ZINC000026378895	132227447	/nfs/dbraw/zinc/22/74/47/132227447.db2.gz	QUXVFCAVIRVIOM-UHFFFAOYSA-N	0	0	401.869	3.792	1	0		HHAFRN
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@@H](c4ccccc4)C3)cc21	ZINC000005834197	534953564	/nfs/dbraw/zinc/95/35/64/534953564.db2.gz	HBHYKGASTKIKEH-LJQANCHMSA-N	0	0	423.488	3.745	1	0		HHAFRN
Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)cc32)c1	ZINC000003815071	581092113	/nfs/dbraw/zinc/09/21/13/581092113.db2.gz	JKSUBOCXWXIPAH-UHFFFAOYSA-N	0	0	410.279	3.909	1	0		HHAFRN
Brc1cccc(Nc2ncnc3cc(NCCc4c[nH]cn4)ncc32)c1	ZINC000003815076	581092238	/nfs/dbraw/zinc/09/22/38/581092238.db2.gz	PFJRPGGNJFXXDJ-UHFFFAOYSA-N	0	0	410.279	3.909	1	0		HHAFRN
c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cs1	ZINC000013819805	581093014	/nfs/dbraw/zinc/09/30/14/581093014.db2.gz	YUAOWJBCURIMGN-UHFFFAOYSA-N	0	0	406.511	3.836	1	0		HHAFRN
Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@@H](CO)c2ccccc2)c1	ZINC000045258156	581094118	/nfs/dbraw/zinc/09/41/18/581094118.db2.gz	PFHKAGAZRDERTK-NRFANRHFSA-N	0	0	413.481	3.987	1	0		HHAFRN
C[C@H](NC1=NC(=O)[C@](C)(c2ccc(C(=O)NC3CC3)cc2)S1)c1ccc(F)cc1	ZINC000040848109	581096326	/nfs/dbraw/zinc/09/63/26/581096326.db2.gz	VSKLTPJPTOYPER-XMHCIUCPSA-N	0	0	411.502	3.913	1	0		HHAFRN
COc1ccc(CCCCOC(=O)[C@H]2CCCCN2C(=O)C(=O)C(C)(C)C)cc1	ZINC000029470261	581100244	/nfs/dbraw/zinc/10/02/44/581100244.db2.gz	URPBTVKRTSDIFK-LJQANCHMSA-N	0	0	403.519	3.557	1	0		HHAFRN
COc1cc([C@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])ccc1OCc1ccccc1	ZINC000013916739	581100302	/nfs/dbraw/zinc/10/03/02/581100302.db2.gz	OBEJFOHWQWJNIL-NRFANRHFSA-N	0	0	405.454	3.796	1	0		HHAFRN
NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1	ZINC000003814676	581100800	/nfs/dbraw/zinc/10/08/00/581100800.db2.gz	RKDRZOIGQPIOJE-UHFFFAOYSA-N	0	0	403.406	3.717	1	0		HHAFRN
O=C(/C=C\c1ccccc1)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1	ZINC000014652482	291259965	/nfs/dbraw/zinc/25/99/65/291259965.db2.gz	OROFOUPCOTVAJQ-HVMBHNBBSA-N	0	0	405.542	3.550	1	0	biogenic,in-vitro	HHAFRN
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1	ZINC000029134757	581092920	/nfs/dbraw/zinc/09/29/20/581092920.db2.gz	HZYVHWDHIRWTNY-UHFFFAOYSA-N	0	0	415.375	3.891	1	0		HHAFRN
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(cnnc2N2CCOC[C@@H]2C)c1	ZINC000036475661	581092917	/nfs/dbraw/zinc/09/29/17/581092917.db2.gz	OYVCLLCTQUHVCE-INIZCTEOSA-N	0	0	402.498	3.723	1	0		HHAFRN
COc1cc2ncn(-c3cc(OCc4cccs4)c(C(N)=O)s3)c2cc1OC	ZINC000040410620	581099382	/nfs/dbraw/zinc/09/93/82/581099382.db2.gz	UKFXNDDYHAHTEM-UHFFFAOYSA-N	0	0	415.496	3.844	1	0		HHAFRN
COc1cc2ncn(-c3cc(OCC4CCCC4)c(C(N)=O)s3)c2cc1OC	ZINC000040898999	581099447	/nfs/dbraw/zinc/09/94/47/581099447.db2.gz	VRMPQRSIIRANNY-UHFFFAOYSA-N	0	0	401.488	3.772	1	0		HHAFRN
Cc1nc2cc(-c3cccc(F)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C	ZINC000001332072	132244252	/nfs/dbraw/zinc/24/42/52/132244252.db2.gz	ISRDOTRRUXXYDX-UHFFFAOYSA-N	0	0	419.460	3.708	3	0		HHAFRN
CC[C@@H](C)NC(=O)[C@H]1CCC(=O)N(c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OC)cc1	ZINC000004759676	132288135	/nfs/dbraw/zinc/28/81/35/132288135.db2.gz	YJLQBDQPQIUHKW-BIFSNJIPSA-N	0	0	424.497	3.823	1	0		HHAFRN
Cc1cccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C	ZINC000004977846	557619568	/nfs/dbraw/zinc/61/95/68/557619568.db2.gz	PQBLVODFEIOMIT-PMNYKWLYSA-N	0	0	417.505	3.851	1	0		HHAFRN
Cc1cc(C)cc(NC(=O)c2cccc(NC(=O)[C@H]3[C@@H]4C(=O)O[C@H]5C[C@@H]3C[C@@H]45)c2)c1	ZINC000013152798	558524119	/nfs/dbraw/zinc/52/41/19/558524119.db2.gz	OITVFZXFBDIOLE-FZHKGVQDSA-N	0	0	404.466	3.692	1	0		HHAFRN
COc1cc(OC)c2c(c1)oc(-c1cc(OC)c(OC)cc1OC)c(OC)c2=O	ZINC000014436498	560221357	/nfs/dbraw/zinc/22/13/57/560221357.db2.gz	HWMGTYHXLRBKSP-UHFFFAOYSA-N	0	0	402.399	3.512	1	0	biogenic,in-vitro	HHAFRN
COc1c(C)c(=O)oc(/C=C\C=C\C=C/C(C)=C/[C@@]2(C)O[C@H](C)[C@@](C)(O)[C@@H]2O)c1C	ZINC000014927155	571727676	/nfs/dbraw/zinc/72/76/76/571727676.db2.gz	WQOZGNFAVRFSGE-JBXAMGLOSA-N	0	0	416.514	3.626	1	0	endogenous,in-man	HHAFRN
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc(OC)cc1	ZINC000003931490	581097940	/nfs/dbraw/zinc/09/79/40/581097940.db2.gz	BBRGBKXEWNNLOC-SFHVURJKSA-N	0	0	405.560	3.884	1	0		HHAFRN
COc1ccc(-c2nc3c(cccc3C(N)=O)n2C(=O)OCc2ccccc2)cc1	ZINC000013834543	581099361	/nfs/dbraw/zinc/09/93/61/581099361.db2.gz	MQIIZTVPJZLAOU-UHFFFAOYSA-N	0	0	401.422	3.996	1	0		HHAFRN
COc1cc2ncn(-c3cc(OCc4ccsc4)c(C(N)=O)s3)c2cc1OC	ZINC000040935703	581099443	/nfs/dbraw/zinc/09/94/43/581099443.db2.gz	FSKPWMXAGUNAEU-UHFFFAOYSA-N	0	0	415.496	3.844	1	0		HHAFRN
NS(=O)(=O)c1ccc(-c2nc(NCC3CCCCC3)cc(C(F)(F)F)n2)cc1	ZINC000029132123	581100925	/nfs/dbraw/zinc/10/09/25/581100925.db2.gz	CEXFXPGETITBPC-UHFFFAOYSA-N	0	0	414.453	3.802	1	0		HHAFRN
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H]1CO[C@@H]2[C@@H]1C	ZINC000085836819	291253236	/nfs/dbraw/zinc/25/32/36/291253236.db2.gz	XJUOGJHZZOCIGO-RGIROJJOSA-N	0	0	416.470	3.982	1	0	biogenic,in-vitro	HHAFRN
FC(F)(F)c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1	ZINC000004056497	132270442	/nfs/dbraw/zinc/27/04/42/132270442.db2.gz	XJFJINZMGHGLPK-UHFFFAOYSA-N	0	0	414.391	3.877	3	0		HHAFRN
COc1ccc(C)cc1NC(=O)CN1c2ccccc2S(=O)(=O)c2ccccc21	ZINC000006915206	132320591	/nfs/dbraw/zinc/32/05/91/132320591.db2.gz	PHCRBKNOFHXZFD-UHFFFAOYSA-N	0	0	408.479	3.927	1	0		HHAFRN
O=C(Nc1ccccc1Cl)c1cccc(NC(=O)[C@H]2[C@@H]3C(=O)O[C@H]4C[C@@H]2C[C@@H]34)c1	ZINC000013153051	558524145	/nfs/dbraw/zinc/52/41/45/558524145.db2.gz	RDHJLIIGGAPIEE-OXQYBPPISA-N	0	0	410.857	3.728	1	0		HHAFRN
CC(=O)O[C@H]1[C@@H](OC(C)=O)CC(C)(C)[C@]2(O)CC[C@H]3[C@@H](C)c4ccoc4C[C@@H]3[C@@]12C	ZINC000238731347	559016909	/nfs/dbraw/zinc/01/69/09/559016909.db2.gz	JMOFRLILFOJJEZ-ZWZFWQKWSA-N	0	0	418.530	3.996	1	0		HHAFRN
C[C@H](NC1=NC(=O)[C@](C)(c2ccc(C3(C(N)=O)CC3)cc2)S1)c1ccc(F)cc1	ZINC000040865921	581096358	/nfs/dbraw/zinc/09/63/58/581096358.db2.gz	XZVYHDOKKMKZAQ-ZSEKCTLFSA-N	0	0	411.502	3.538	1	0		HHAFRN
Cn1cncc1Cn1cc(C(=O)N2CCOCC2)c(-c2cccc3ccccc32)c1	ZINC000026821756	581099913	/nfs/dbraw/zinc/09/99/13/581099913.db2.gz	SFPGSGWLJOJIDY-UHFFFAOYSA-N	0	0	400.482	3.563	1	0		HHAFRN
COc1c(O)c(C(C)C)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO	ZINC000085633018	291251996	/nfs/dbraw/zinc/25/19/96/291251996.db2.gz	NSNCXPDXKYMOEH-UHFFFAOYSA-N	0	0	400.427	3.764	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(-c3ccc4c(c3)OCO4)c3c(c(O)c2c(OC)c1OC)COC3=O	ZINC000095486302	291253140	/nfs/dbraw/zinc/25/31/40/291253140.db2.gz	LYXHFFLCDMOEKH-UHFFFAOYSA-N	0	0	410.378	3.637	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@](C)(O)[C@@H](C)C2	ZINC000095915076	291253517	/nfs/dbraw/zinc/25/35/17/291253517.db2.gz	YBZZAVZIVCBPDJ-MYODQAERSA-N	0	0	416.470	3.602	1	0	biogenic,in-vitro	HHAFRN
COc1ccc([C@H]2OC[C@@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000014585227	291255063	/nfs/dbraw/zinc/25/50/63/291255063.db2.gz	MFIHSKBTNZNJIK-LGFFLQIISA-N	0	0	416.470	3.805	1	0	biogenic,in-vitro	HHAFRN
Cc1cc2c(c(C)c1CCO)C(=O)[C@H]([C@@H]1OCCc3c(C)c4c(cc31)CCC4=O)C2	ZINC000014594730	291257048	/nfs/dbraw/zinc/25/70/48/291257048.db2.gz	XRQNPZAVERMVOM-QFQXNSOFSA-N	0	0	404.506	3.945	1	0	biogenic,in-vitro	HHAFRN
CC[C@@H](C)NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1	ZINC000002457845	132254987	/nfs/dbraw/zinc/25/49/87/132254987.db2.gz	MXWAGIBJADLENW-BLVKFPJESA-N	0	0	418.291	3.561	1	0		HHAFRN
C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1	ZINC000006724931	132313798	/nfs/dbraw/zinc/31/37/98/132313798.db2.gz	KSXAIWQJKUIRPO-MANSERQUSA-N	0	0	424.593	3.710	1	0		HHAFRN
O=C([C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@H]12)N1CCN(c2ccccc2)CC1	ZINC000012478653	132360966	/nfs/dbraw/zinc/36/09/66/132360966.db2.gz	CMSBOKBHCSDVQP-HUVFLSCGSA-N	0	0	421.585	3.709	3	0		HHAFRN
CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)[C@@H]2CCCCN32)cc1	ZINC000008609736	534990393	/nfs/dbraw/zinc/99/03/93/534990393.db2.gz	HCHWOMSXVHDXLE-NRFANRHFSA-N	0	0	407.514	3.739	1	0		HHAFRN
O=S(=O)(NC1CCCC1)c1ccnc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c21	ZINC000230472716	581091092	/nfs/dbraw/zinc/09/10/92/581091092.db2.gz	JBHHWVFQIGPHPU-UHFFFAOYSA-N	0	0	410.421	3.865	1	0	in-vitro	HHAFRN
CCC[C@@H]1c2cc[nH]c2CC=C1C(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1	ZINC000103531674	291249636	/nfs/dbraw/zinc/24/96/36/291249636.db2.gz	GDQJHLOKDSDXEX-HOJAQTOUSA-N	0	0	424.517	3.811	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H]1OC[C@@H](C2)[C@H]1C	ZINC000015274117	291253251	/nfs/dbraw/zinc/25/32/51/291253251.db2.gz	JLMUSMSEIUWJJB-YZRASEIHSA-N	0	0	416.470	3.982	1	0	biogenic,in-vitro	HHAFRN
COc1ccc2c(c1)[C@H](O)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)CO2	ZINC000085593015	291255336	/nfs/dbraw/zinc/25/53/36/291255336.db2.gz	BKXFJODAEBHQRW-QEFHDYNCSA-N	0	0	412.482	3.801	1	0	biogenic,in-vitro	HHAFRN
C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)NCc3ccccn3)c1)c1ccccc1O2	ZINC000004904147	132292602	/nfs/dbraw/zinc/29/26/02/132292602.db2.gz	KWWYOZBKAPXWBH-RDPSFJRHSA-N	0	0	414.465	3.781	1	0		HHAFRN
CCN(CC)C(=O)[C@H]1C=C2c3cccc4[nH]c(Br)c(c43)C[C@@H]2N(C)C1	ZINC000002040487	560186228	/nfs/dbraw/zinc/18/62/28/560186228.db2.gz	VKRAXSZEDRWLAG-SJCJKPOMSA-N	0	0	402.336	3.669	1	0	in-vitro	HHAFRN
CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O	ZINC000003962982	560191888	/nfs/dbraw/zinc/19/18/88/560191888.db2.gz	FEEONEKLFGDWHR-UHFFFAOYSA-N	0	0	410.474	3.965	1	0	in-vitro	HHAFRN
CCc1cc([C@]2(c3cccc(-c4cccnc4F)c3)NC(=N)N(C)C2=O)cc(CC)n1	ZINC000045355323	581091811	/nfs/dbraw/zinc/09/18/11/581091811.db2.gz	FWLPFLWMHMGKPS-DEOSSOPVSA-N	0	0	417.488	3.647	1	0		HHAFRN
C[C@H](O)[C@@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc21)n1cnc(C(N)=O)c1	ZINC000011687298	581095484	/nfs/dbraw/zinc/09/54/84/581095484.db2.gz	SMFRBBHLVBWHGB-ORAYPTAESA-N	0	0	424.888	3.998	1	0	in-vitro	HHAFRN
COc1cc2c(cc1OC)C1=C[C@]3(O)CCCN3C[C@@H]1c1cc(OC)c(OC)cc1-2	ZINC000005839261	291253544	/nfs/dbraw/zinc/25/35/44/291253544.db2.gz	KKOZIXJFGMEJCY-NTKDMRAZSA-N	0	0	409.482	3.667	1	0	biogenic,in-vitro	HHAFRN
COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc(OC)c(OC)c2)cc2c1OCO2	ZINC000035465076	291255342	/nfs/dbraw/zinc/25/53/42/291255342.db2.gz	UTPBMRNHPNUBLT-MXKXFIQMSA-N	0	0	400.427	3.516	1	0		HHAFRN
COc1ccc(-c2oc3c(OC)c(OC)cc(OC)c3c(=O)c2OC)cc1OC	ZINC000006018678	291254466	/nfs/dbraw/zinc/25/44/66/291254466.db2.gz	XBZIUXVIWRAJKB-UHFFFAOYSA-N	0	0	402.399	3.512	1	0	endogenous,in-man	HHAFRN
Cc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@]2(C)[C@@H]3C(=O)N(C)C)cc1	ZINC000004598590	132279683	/nfs/dbraw/zinc/27/96/83/132279683.db2.gz	FMPQCKISLAKUSP-BBTUJRGHSA-N	0	0	415.946	3.897	1	0		HHAFRN
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](c4ccccc4)C3)cc21	ZINC000005834186	534953989	/nfs/dbraw/zinc/95/39/89/534953989.db2.gz	HBHYKGASTKIKEH-IBGZPJMESA-N	0	0	423.488	3.745	1	0		HHAFRN
CS(=O)(=O)c1ccc(-c2cnn(CCC3CC3)c(=O)c2-c2ccc(F)cc2)cc1	ZINC000003814535	581099599	/nfs/dbraw/zinc/09/95/99/581099599.db2.gz	JFYYWMSXKJHUFG-UHFFFAOYSA-N	0	0	412.486	3.920	1	0		HHAFRN
Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4C(=O)O[C@H]5C[C@@H]3C[C@@H]45)cc2)c1	ZINC000013153064	558524077	/nfs/dbraw/zinc/52/40/77/558524077.db2.gz	LMMYRXURCHDBOR-KDJJVYBXSA-N	0	0	404.466	3.692	1	0		HHAFRN
c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1	ZINC000026574706	581092132	/nfs/dbraw/zinc/09/21/32/581092132.db2.gz	HKDCDBFKNRMFSY-UHFFFAOYSA-N	0	0	414.513	3.611	1	0		HHAFRN
Cc1c(C)c(-n2cccc2)c(C)c(C)c1NNCc1cnc2nc(N)nc(N)c2c1C	ZINC000028125185	581092209	/nfs/dbraw/zinc/09/22/09/581092209.db2.gz	LOGSJNCECBLVHV-UHFFFAOYSA-N	0	0	416.533	3.639	1	0		HHAFRN
CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCOCC2)c(Cl)c1	ZINC000043022210	581094027	/nfs/dbraw/zinc/09/40/27/581094027.db2.gz	WRKUFOTZTJPIFE-UHFFFAOYSA-N	0	0	401.956	3.599	1	0		HHAFRN
CCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCCCc2ccccc2)cc1	ZINC000013441899	581094506	/nfs/dbraw/zinc/09/45/06/581094506.db2.gz	GXDYUJHLPNEPQM-QFIPXVFZSA-N	0	0	414.571	3.541	1	0		HHAFRN
Nc1cccc(CN2C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1	ZINC000005934169	581098418	/nfs/dbraw/zinc/09/84/18/581098418.db2.gz	BYSNQIHTZQPUDU-SDHSZQHLSA-N	0	0	415.537	3.768	1	0		HHAFRN
CN(Cc1ccncc1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4	ZINC000028569634	581099478	/nfs/dbraw/zinc/09/94/78/581099478.db2.gz	MLPQINLLHGRTNQ-UHFFFAOYSA-N	0	0	410.477	3.720	1	0		HHAFRN
CC(C)=CCc1c2c(ccc1O)[C@]1(O)COc3cc4c(cc3[C@]1(O)O2)C=CC(C)(C)O4	ZINC000059729351	291247786	/nfs/dbraw/zinc/24/77/86/291247786.db2.gz	MWXSRUJUWMLCJD-RPBOFIJWSA-N	0	0	422.477	3.903	1	0	biogenic,in-vitro	HHAFRN
CCC[C@@H]1c2c(CO)c[nH]c2CC=C1C(=O)CC(=O)CCc1ccc(O)c(OC)c1	ZINC000103531686	291249617	/nfs/dbraw/zinc/24/96/17/291249617.db2.gz	XNTPOCNHAZUZFA-MOPGFXCFSA-N	0	0	410.490	3.695	1	0	biogenic,in-vitro	HHAFRN
COc1cc(OC)c([C@@H]2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)cc1OC	ZINC000015150827	291253147	/nfs/dbraw/zinc/25/31/47/291253147.db2.gz	IFQCOXCDQXGBFK-AWEZNQCLSA-N	0	0	412.438	3.961	1	0	biogenic,in-vitro	HHAFRN
Oc1ccc2c3c1O[C@@H]1c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314	ZINC000003874477	560191136	/nfs/dbraw/zinc/19/11/36/560191136.db2.gz	ZHVWWEYETMPAMX-YEHREXKJSA-N	0	0	415.489	3.838	3	0	in-vitro	HHAFRN
CC1(C)OC(=O)C(Oc2ccc3ccccc3n2)=C1c1ccc(S(C)(=O)=O)cc1	ZINC000026957242	581093684	/nfs/dbraw/zinc/09/36/84/581093684.db2.gz	BKAIDULGUXNMAB-UHFFFAOYSA-N	0	0	409.463	3.764	1	0		HHAFRN
C[C@@H](c1ccncc1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1	ZINC000040898465	581094858	/nfs/dbraw/zinc/09/48/58/581094858.db2.gz	DITLQKIQKDAIBV-MSOLQXFVSA-N	0	0	401.576	3.835	1	0		HHAFRN
Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCCO	ZINC000014974513	581098491	/nfs/dbraw/zinc/09/84/91/581098491.db2.gz	NZRHMZHVOSRESC-UHFFFAOYSA-N	0	0	406.924	3.595	1	0		HHAFRN
COc1cc(Nc2ncc3ccn(-c4ccnc(Cl)n4)c3n2)cc(OC)c1OC	ZINC000036348667	581100271	/nfs/dbraw/zinc/10/02/71/581100271.db2.gz	VDZGQQGOQLBMJT-UHFFFAOYSA-N	0	0	412.837	3.633	1	0		HHAFRN
COc1ccncc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21	ZINC000036348577	581100298	/nfs/dbraw/zinc/10/02/98/581100298.db2.gz	SYHWFYZTLQDVEP-UHFFFAOYSA-N	0	0	407.430	3.594	1	0		HHAFRN
CCC(=O)CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21	ZINC000028818238	132493880	/nfs/dbraw/zinc/49/38/80/132493880.db2.gz	PVPNBNMOQZTHJL-OAHLLOKOSA-N	0	0	415.902	3.550	1	0		HHAFRN
Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)[C@H]3[C@@H]4C(=O)O[C@H]5C[C@@H]3C[C@@H]45)cc2)c1	ZINC000013153063	558524124	/nfs/dbraw/zinc/52/41/24/558524124.db2.gz	LMMYRXURCHDBOR-FZHKGVQDSA-N	0	0	404.466	3.692	1	0		HHAFRN
CCCCn1cc2c(n1)nc(NC(=O)Cc1ccsc1)n1nc(-c3ccco3)nc21	ZINC000045283365	581091482	/nfs/dbraw/zinc/09/14/82/581091482.db2.gz	BWVWAUCUOBLJRU-UHFFFAOYSA-N	0	0	421.486	3.777	1	0		HHAFRN
COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)NC(C)C)cc1	ZINC000004617894	581097450	/nfs/dbraw/zinc/09/74/50/581097450.db2.gz	RBHQGEWNBVFZRU-UHFFFAOYSA-N	0	0	401.850	3.955	1	0		HHAFRN
Nc1nn(-c2cccc(-c3ccc4[nH]cnc4c3)c2)cc1-c1ccc2c(c1)CCNC2=O	ZINC000045365000	581098564	/nfs/dbraw/zinc/09/85/64/581098564.db2.gz	YLTMVGRORXEDOS-UHFFFAOYSA-N	0	0	420.476	3.951	1	0		HHAFRN
Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2cc(F)ccc21	ZINC000028524112	581098826	/nfs/dbraw/zinc/09/88/26/581098826.db2.gz	NCQGKSDMMYTOCJ-UHFFFAOYSA-N	0	0	408.458	3.808	1	0		HHAFRN
CS(=O)(=O)c1ccc(-c2nc(NCc3nccs3)cc(C(F)(F)F)n2)cc1	ZINC000029132119	581100092	/nfs/dbraw/zinc/10/00/92/581100092.db2.gz	HNCSDHWKXKOFOJ-UHFFFAOYSA-N	0	0	414.434	3.635	1	0		HHAFRN
CCCOc1c2c(cc3oc(C4(O)CCCCC4)cc(=O)c31)O[C@H](C(C)(C)O)C2	ZINC000085594497	291249531	/nfs/dbraw/zinc/24/95/31/291249531.db2.gz	OOMZHKCTPYGNFM-SFHVURJKSA-N	0	0	402.487	3.808	1	0	biogenic,in-vitro	HHAFRN
CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	ZINC000004932104	536305564	/nfs/dbraw/zinc/30/55/64/536305564.db2.gz	JLEIUWDADZVDCT-DEFALTHMSA-N	0	0	412.486	3.844	3	0		HHAFRN
COc1cc2c(cc1OC)[C@@H]1C(=O)c3c(O)c4c(cc3O[C@@H]1CO2)OC(C)(C)C=C4	ZINC000003197722	560188790	/nfs/dbraw/zinc/18/87/90/560188790.db2.gz	MTTUVGLGBORPBI-MOPGFXCFSA-N	0	0	410.422	3.714	3	0	in-vitro	HHAFRN
COc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])ccc1OCc1ccccc1	ZINC000003966373	581100241	/nfs/dbraw/zinc/10/02/41/581100241.db2.gz	OBEJFOHWQWJNIL-OAQYLSRUSA-N	0	0	405.454	3.796	1	0		HHAFRN
CCCOc1c2c(cc3oc(CO)c(CCC(C)C)c(=O)c31)O[C@H](C(C)(C)O)C2	ZINC000085594501	291249523	/nfs/dbraw/zinc/24/95/23/291249523.db2.gz	QCZJHIDPEAKRRF-IBGZPJMESA-N	0	0	404.503	3.737	1	0	biogenic,in-vitro	HHAFRN
O=C(/C=C/c1ccccc1)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1	ZINC000014652472	291259956	/nfs/dbraw/zinc/25/99/56/291259956.db2.gz	OROFOUPCOTVAJQ-WOOPDLCSSA-N	0	0	405.542	3.550	1	0	biogenic,in-vitro	HHAFRN
CC[C@H](C)NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1	ZINC000002457847	132254935	/nfs/dbraw/zinc/25/49/35/132254935.db2.gz	MXWAGIBJADLENW-BUXKBTBVSA-N	0	0	418.291	3.561	1	0		HHAFRN
O=C(Nc1ccc(Br)cc1)[C@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CCCO1	ZINC000003995490	557504228	/nfs/dbraw/zinc/50/42/28/557504228.db2.gz	VWJCKJXYRBQCHE-YESZJQIVSA-N	0	0	408.292	3.692	1	0		HHAFRN
Cc1cc(C)cc(NC(=O)c2cccc(NC(=O)[C@@H]3[C@@H]4C(=O)O[C@H]5C[C@@H]3C[C@@H]45)c2)c1	ZINC000013152799	558524131	/nfs/dbraw/zinc/52/41/31/558524131.db2.gz	OITVFZXFBDIOLE-KDJJVYBXSA-N	0	0	404.466	3.692	1	0		HHAFRN
COc1c(C)c(=O)oc(/C=C\C=C\C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1C	ZINC000014927151	571727757	/nfs/dbraw/zinc/72/77/57/571727757.db2.gz	WQOZGNFAVRFSGE-UDDHJURJSA-N	0	0	416.514	3.626	1	0	endogenous,in-man	HHAFRN
CCOC(=O)C1=CC(=C2CCCC2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1	ZINC000085595058	291249848	/nfs/dbraw/zinc/24/98/48/291249848.db2.gz	JSHXOQIHVRPDTI-IBGZPJMESA-N	0	0	400.471	3.937	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@H](C)[C@H](C)C2	ZINC000015270680	291253247	/nfs/dbraw/zinc/25/32/47/291253247.db2.gz	CWTKKMAJNZCARV-PJYBLOJUSA-N	0	0	402.443	3.675	1	0	biogenic,in-vitro	HHAFRN
O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ccccc1N1CCOCC1	ZINC000015068191	132461231	/nfs/dbraw/zinc/46/12/31/132461231.db2.gz	PGUOERZYMDERSZ-HXUWFJFHSA-N	0	0	420.488	3.655	3	0		HHAFRN
CC(C)(C)c1ccc(C2=NC3(CCN(C(=O)c4ccccc4F)CC3)NC2=O)cc1	ZINC000020556412	519025791	/nfs/dbraw/zinc/02/57/91/519025791.db2.gz	IIWAFEILMOUGCN-UHFFFAOYSA-N	0	0	407.489	3.675	1	0		HHAFRN
Cc1cccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C	ZINC000004977849	557619559	/nfs/dbraw/zinc/61/95/59/557619559.db2.gz	PQBLVODFEIOMIT-IXTNQLDESA-N	0	0	417.505	3.851	1	0		HHAFRN
COc1cnc2c(c1)nccc2NCc1nnc2ccc(-c3cc(F)cc(F)c3)nn21	ZINC000045259430	581097655	/nfs/dbraw/zinc/09/76/55/581097655.db2.gz	DPSHYRRSRHVRRE-UHFFFAOYSA-N	0	0	419.395	3.633	1	0		HHAFRN
COc1ccc(F)cc1C(C)(C)C[C@@](O)(CN1C[C@H](C)O[C@@H](C)C1)C(F)(F)F	ZINC000034802049	581100307	/nfs/dbraw/zinc/10/03/07/581100307.db2.gz	YRAUBPBLFNFPPH-CKFHNAJUSA-N	0	0	407.448	3.905	1	0		HHAFRN
O=C(OCCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	ZINC000003785873	581102154	/nfs/dbraw/zinc/10/21/54/581102154.db2.gz	FROQCGUHFCMLBP-NRFANRHFSA-N	0	0	401.528	3.796	1	0		HHAFRN
CCOc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1	ZINC000004056427	132270430	/nfs/dbraw/zinc/27/04/30/132270430.db2.gz	WQDUGMBQEBBVAS-UHFFFAOYSA-N	0	0	418.457	3.659	3	0		HHAFRN
COc1ccc(CN2c3ccccc3C(=O)N(Cc3ccccc3)S2(=O)=O)cc1	ZINC000006484292	132311181	/nfs/dbraw/zinc/31/11/81/132311181.db2.gz	CIKBVIMLBCWPCG-UHFFFAOYSA-N	0	0	408.479	3.603	1	0		HHAFRN
CCOc1ccccc1NC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C	ZINC000006720612	132313670	/nfs/dbraw/zinc/31/36/70/132313670.db2.gz	ARZUSWIEIZCCJP-UHFFFAOYSA-N	0	0	412.515	3.796	3	0		HHAFRN
COc1cc2[nH]c(-c3ccc(N4CCOCC4)cc3)cc(=O)c2cc1-c1cnco1	ZINC000012354281	132358873	/nfs/dbraw/zinc/35/88/73/132358873.db2.gz	NDVWNTJYCMLEAZ-UHFFFAOYSA-N	0	0	403.438	3.695	1	0		HHAFRN
Cc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C	ZINC000004977850	557619647	/nfs/dbraw/zinc/61/96/47/557619647.db2.gz	PQBLVODFEIOMIT-QWCYLASJSA-N	0	0	417.505	3.851	1	0		HHAFRN
COC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)OC	ZINC000027101582	581099685	/nfs/dbraw/zinc/09/96/85/581099685.db2.gz	ULSSWORINRDNHT-UHFFFAOYSA-N	0	0	408.450	3.802	1	0		HHAFRN
Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2cccc(Cl)c2)c1=O	ZINC000006382755	581100006	/nfs/dbraw/zinc/10/00/06/581100006.db2.gz	HMDMKDSHGPOJIP-UHFFFAOYSA-N	0	0	423.944	3.777	1	0		HHAFRN
O=C(OCCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1	ZINC000027560208	581102149	/nfs/dbraw/zinc/10/21/49/581102149.db2.gz	AYXWEHKMEUGCBR-QFIPXVFZSA-N	0	0	415.555	3.937	1	0		HHAFRN
CC(=O)O[C@H]1[C@@H](OC(C)=O)CC(C)(C)[C@]2(O)CCc3c(C)c4ccoc4cc3[C@@]12C	ZINC000040860740	291247370	/nfs/dbraw/zinc/24/73/70/291247370.db2.gz	FETPRYGDJQBBEF-HIGZBPRKSA-N	0	0	414.498	3.970	1	0		HHAFRN
COc1cc2c(-c3ccc4c(c3)OCO4)c3c(c(OC)c2c(O)c1OC)COC3=O	ZINC000014435101	291253181	/nfs/dbraw/zinc/25/31/81/291253181.db2.gz	DAJCPKBGJAUYSO-UHFFFAOYSA-N	0	0	410.378	3.637	1	0	biogenic,in-vitro	HHAFRN
CN(C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)C1CCCCC1	ZINC000006936745	132321461	/nfs/dbraw/zinc/32/14/61/132321461.db2.gz	VYFWZJALIYMFHN-UHFFFAOYSA-N	0	0	410.566	3.560	3	0		HHAFRN
O=C([C@H]1CCC(=O)N(C2CCCCCC2)C1)N1CCN(c2ccccc2Cl)CC1	ZINC000012435657	132359896	/nfs/dbraw/zinc/35/98/96/132359896.db2.gz	IXAMIDHXKVHKHZ-SFHVURJKSA-N	0	0	417.981	3.950	3	0		HHAFRN
COc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N(C)Cc4cccs4)C3)nc2c1	ZINC000012456315	536963993	/nfs/dbraw/zinc/96/39/93/536963993.db2.gz	LXWGAACDPLZHER-MRXNPFEDSA-N	0	0	410.543	3.883	1	0		HHAFRN
Cc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C	ZINC000004977848	557619681	/nfs/dbraw/zinc/61/96/81/557619681.db2.gz	PQBLVODFEIOMIT-XLGPZGCCSA-N	0	0	417.505	3.851	1	0		HHAFRN
COc1cc2c(cc1OC)[C@@H]1C(=O)c3c(O)c4c(cc3O[C@H]1CO2)OC(C)(C)C=C4	ZINC000003197723	560188806	/nfs/dbraw/zinc/18/88/06/560188806.db2.gz	MTTUVGLGBORPBI-OALUTQOASA-N	0	0	410.422	3.714	3	0	in-vitro	HHAFRN
NC(=O)[C@@H](NC(=O)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1	ZINC000014959198	581099039	/nfs/dbraw/zinc/09/90/39/581099039.db2.gz	BCUUZFIFKKWEHW-FQEVSTJZSA-N	0	0	419.872	3.682	1	0		HHAFRN
Cn1c(=O)[nH]c(N2CCC(CCc3ccccc3)CC2)c(Cc2ccccc2)c1=O	ZINC000028707998	581099903	/nfs/dbraw/zinc/09/99/03/581099903.db2.gz	NZXRYFRYGARNIY-UHFFFAOYSA-N	0	0	403.526	3.514	1	0		HHAFRN
O=C(Cc1ccc(OCc2ccccc2)cc1)N1CCc2cccc3c2[C@H]1CNC3=O	ZINC000045352969	581101291	/nfs/dbraw/zinc/10/12/91/581101291.db2.gz	RBPSUSGZEBUPLW-HSZRJFAPSA-N	0	0	412.489	3.678	1	0		HHAFRN
CO[C@@H]1C[C@@]2(CC[C@@]3(O2)[C@@](C)(OC(C)=O)C(=O)C[C@H]2C(C)(C)CCC[C@@]23C)CO1	ZINC000035919093	291252012	/nfs/dbraw/zinc/25/20/12/291252012.db2.gz	GDSNRTJTRDXNIY-QXFPIHOVSA-N	0	0	408.535	3.794	1	0	biogenic,in-vitro	HHAFRN
COc1c(O)ccc(CCC(=O)C[C@H](O)CCCO)c1-c1ccc2ccc(O)cc2c1	ZINC000085597465	291252164	/nfs/dbraw/zinc/25/21/64/291252164.db2.gz	SNNVMMGOTACRGZ-HXUWFJFHSA-N	0	0	424.493	3.952	1	0	biogenic,in-vitro	HHAFRN
COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H]1CO[C@@H]2[C@@H]1C	ZINC000085836823	291253266	/nfs/dbraw/zinc/25/32/66/291253266.db2.gz	DWYDOSXEQLNVAO-AXTBBGANSA-N	0	0	400.427	3.693	1	0	biogenic,in-vitro	HHAFRN
O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1	ZINC000013611812	132458353	/nfs/dbraw/zinc/45/83/53/132458353.db2.gz	RJGHKJBJOGXPNK-UHFFFAOYSA-N	0	0	423.494	3.545	1	0		HHAFRN
COc1ccc2c(C)nc(N3CCC[C@H](C(=O)N(C)Cc4cccs4)C3)nc2c1	ZINC000012456316	536963812	/nfs/dbraw/zinc/96/38/12/536963812.db2.gz	LXWGAACDPLZHER-INIZCTEOSA-N	0	0	410.543	3.883	1	0		HHAFRN
COc1cc2c(cc1OC)[C@H]1C(=O)c3c(O)c4c(cc3O[C@H]1CO2)OC(C)(C)C=C4	ZINC000003197727	560188801	/nfs/dbraw/zinc/18/88/01/560188801.db2.gz	MTTUVGLGBORPBI-RBUKOAKNSA-N	0	0	410.422	3.714	3	0	in-vitro	HHAFRN
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(F)cc1	ZINC000013588292	581092761	/nfs/dbraw/zinc/09/27/61/581092761.db2.gz	OIYNYPJATHVIMQ-YLJYHZDGSA-N	0	0	406.498	3.583	1	0		HHAFRN
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1	ZINC000029134817	581092896	/nfs/dbraw/zinc/09/28/96/581092896.db2.gz	OSMXTIVEGNMCKM-UHFFFAOYSA-N	0	0	415.375	3.891	1	0		HHAFRN
C[C@H](O)[C@@H](CCc1cccc2oc(-c3ccc(Cl)cc3)nc21)n1cnc(C(N)=O)c1	ZINC000011687712	581095525	/nfs/dbraw/zinc/09/55/25/581095525.db2.gz	HARPZZZNCPVLRK-SCLBCKFNSA-N	0	0	424.888	3.998	1	0		HHAFRN
COc1cc2ncn(-c3cc(OCCc4ccccc4)c(C(N)=O)s3)c2cc1OC	ZINC000040898996	581099429	/nfs/dbraw/zinc/09/94/29/581099429.db2.gz	WJXHPWZUPIMHJP-UHFFFAOYSA-N	0	0	423.494	3.825	1	0		HHAFRN
COc1cc(Nc2ncc3ccn(-c4ccccc4CO)c3n2)cc(OC)c1OC	ZINC000036348821	581100220	/nfs/dbraw/zinc/10/02/20/581100220.db2.gz	AERDKMXMONKWTK-UHFFFAOYSA-N	0	0	406.442	3.682	1	0		HHAFRN
NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1	ZINC000043017939	581100879	/nfs/dbraw/zinc/10/08/79/581100879.db2.gz	HXAMHEIGBVROQA-UHFFFAOYSA-N	0	0	400.426	3.554	1	0		HHAFRN
COc1cc2c(cc1OC)-c1c(=O)c3c(O)cc4c(c3oc1[C@@H](O)O2)C=CC(C)(C)O4	ZINC000014768752	291253530	/nfs/dbraw/zinc/25/35/30/291253530.db2.gz	NVIZHSSHHRHDLE-QFIPXVFZSA-N	0	0	424.405	3.750	1	0	biogenic,in-vitro	HHAFRN
Cc1oc(-c2cccc(C)c2)nc1CSCC(=O)N1CCN(c2ccccn2)CC1	ZINC000004111543	132271437	/nfs/dbraw/zinc/27/14/37/132271437.db2.gz	HBPMOCZBXBSACC-UHFFFAOYSA-N	0	0	422.554	3.935	3	0		HHAFRN
C[C@H]1[C@H](NC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CCC[C@@H]1C	ZINC000006724933	132313780	/nfs/dbraw/zinc/31/37/80/132313780.db2.gz	KSXAIWQJKUIRPO-WJFTUGDTSA-N	0	0	424.593	3.710	1	0		HHAFRN
Cc1ccc(N2C(=S)N[C@@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)N(C)C)cc1	ZINC000013497253	132455915	/nfs/dbraw/zinc/45/59/15/132455915.db2.gz	FMPQCKISLAKUSP-OPYAIIAOSA-N	0	0	415.946	3.897	1	0		HHAFRN
CCOc1ccccc1-c1nnc(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)n1CC	ZINC000004195731	557527688	/nfs/dbraw/zinc/52/76/88/557527688.db2.gz	CWPYVDQQUPMLSF-UXLLHSPISA-N	0	0	400.548	3.761	1	0		HHAFRN
CCCCCCOc1ccc2c(c1)c(CC[C@H](CO)n1cnc(C(N)=O)c1)cn2C	ZINC000013580977	581093379	/nfs/dbraw/zinc/09/33/79/581093379.db2.gz	QBDQBFOJTONVKG-GOSISDBHSA-N	0	0	412.534	3.599	1	0		HHAFRN
COc1ccc(OCc2ccccc2)c(Cc2cnc3nc(N)nc(N)c3c2C)c1	ZINC000013646401	581096083	/nfs/dbraw/zinc/09/60/83/581096083.db2.gz	DSEIBQNRLLYRRC-UHFFFAOYSA-N	0	0	401.470	3.676	1	0		HHAFRN
CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc3c2OCO3)cc1	ZINC000003814628	581100074	/nfs/dbraw/zinc/10/00/74/581100074.db2.gz	VKWOQTMDEIPCEF-UHFFFAOYSA-N	0	0	410.373	3.690	1	0		HHAFRN
O=C(Cc1ccc(OCc2ccccc2)cc1)N1CCc2cccc3c2[C@@H]1CNC3=O	ZINC000045352965	581101171	/nfs/dbraw/zinc/10/11/71/581101171.db2.gz	RBPSUSGZEBUPLW-QHCPKHFHSA-N	0	0	412.489	3.678	1	0		HHAFRN
O=C(OCCCCc1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1	ZINC000027556774	581102080	/nfs/dbraw/zinc/10/20/80/581102080.db2.gz	FROQCGUHFCMLBP-OAQYLSRUSA-N	0	0	401.528	3.796	1	0		HHAFRN
C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc([O-])cc(O)c4c(=O)c3O)ccc2O)c1	ZINC000085569484	291250702	/nfs/dbraw/zinc/25/07/02/291250702.db2.gz	DMLMFMZCERSGCE-UHFFFAOYSA-N	0	0	419.433	3.593	1	0	biogenic,in-vitro	HHAFRN
COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](O)[C@H](C)[C@@H](C)C3)OCO2	ZINC000014692454	291252188	/nfs/dbraw/zinc/25/21/88/291252188.db2.gz	HOPDFAWBFXSPSA-CSJMPQKXSA-N	0	0	400.427	3.690	1	0	biogenic,in-vitro	HHAFRN
O=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000003217812	132263278	/nfs/dbraw/zinc/26/32/78/132263278.db2.gz	VMGIOMLIXQRFNI-UHFFFAOYSA-N	0	0	402.372	3.774	3	0		HHAFRN
Cc1cccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@]2(C)[C@@H]3C(=O)N(C)C)c1	ZINC000004598588	132279694	/nfs/dbraw/zinc/27/96/94/132279694.db2.gz	LJUAQGRPCBYPRT-BBTUJRGHSA-N	0	0	415.946	3.897	1	0		HHAFRN
FC(F)(F)c1cccc(N2CCN(c3ncnc4c3nc3n4CCCC3)CC2)c1	ZINC000008591350	132330643	/nfs/dbraw/zinc/33/06/43/132330643.db2.gz	WOEXUAKYEVDSCG-UHFFFAOYSA-N	0	0	402.424	3.508	1	0		HHAFRN
C[C@]1(O)CCC[C@H]1Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1	ZINC000003931618	581094420	/nfs/dbraw/zinc/09/44/20/581094420.db2.gz	DSBGPMMJJYTHSP-AEFFLSMTSA-N	0	0	415.433	3.853	1	0		HHAFRN
O=C(NCCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1	ZINC000013441918	581102067	/nfs/dbraw/zinc/10/20/67/581102067.db2.gz	MMDVXBYBUCASBB-QFIPXVFZSA-N	0	0	414.571	3.510	1	0		HHAFRN
CN(C)C(=O)N1Cc2cc(I)ccc2[C@H](c2cccc(O)c2)C1	ZINC000028572511	581097480	/nfs/dbraw/zinc/09/74/80/581097480.db2.gz	OBPPICMYRQACDF-KRWDZBQOSA-N	0	0	422.266	3.626	1	0		HHAFRN
CO[C@H]1C[C@]2(CC[C@@]3(O2)[C@@](C)(OC(C)=O)C(=O)C[C@H]2C(C)(C)CCC[C@@]23C)CO1	ZINC000013455977	291252022	/nfs/dbraw/zinc/25/20/22/291252022.db2.gz	GDSNRTJTRDXNIY-XHSACGBXSA-N	0	0	408.535	3.794	1	0	biogenic,in-vitro	HHAFRN
CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1	ZINC000034105115	132792038	/nfs/dbraw/zinc/79/20/38/132792038.db2.gz	WMIWANZLOJYLPU-UHFFFAOYSA-N	0	0	408.531	3.629	1	0		HHAFRN
CN(Cc1ccccn1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4	ZINC000028570931	581099354	/nfs/dbraw/zinc/09/93/54/581099354.db2.gz	HCKAVZICHGEMCS-UHFFFAOYSA-N	0	0	410.477	3.720	1	0		HHAFRN