smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1	ZINC000048999874	581098507	/nfs/dbraw/zinc/09/85/07/581098507.db2.gz	BMUQBXPJHZHPET-UHFFFAOYSA-N	0	0	414.469	2.977	1	30		HFEFRN
CCCCCCCCCCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070451283	291218776	/nfs/dbraw/zinc/21/87/76/291218776.db2.gz	FPAQFGDNJSALCJ-MIUGBVLSSA-N	0	0	418.571	2.811	1	30	biogenic,in-vitro	HFEFRN
COc1ccc(C2=C(OC)C(=O)[C@@H]3C(=O)C(OC)=C(OC)C(OC)[C@@H]3O2)cc1OC	ZINC000085646352	291221641	/nfs/dbraw/zinc/22/16/41/291221641.db2.gz	QRSBGMNHTSFZPB-CXAGYDPISA-N	0	0	420.414	2.537	1	30	biogenic,in-vitro	HFEFRN
N#CCSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCOCC1	ZINC000020640983	526478407	/nfs/dbraw/zinc/47/84/07/526478407.db2.gz	KLSWIQZMFATCNT-UHFFFAOYSA-N	0	0	400.529	2.949	1	30		HFEFRN
C=C[C@@H](O)C#CC#C/C=C/[C@@H](OC)[C@H](OCCCCC(=O)OC)[C@H](O)CCCCC	ZINC000013381779	560215914	/nfs/dbraw/zinc/21/59/14/560215914.db2.gz	LCCGCXCFZHBCJT-XNCRHZLOSA-N	0	0	420.546	2.781	1	30	in-vitro	HFEFRN
C=C[C@H](O)C#CC#C/C=C/[C@H](OC)[C@H](OCCCCC(=O)OC)[C@H](O)CCCCC	ZINC000014918810	560227373	/nfs/dbraw/zinc/22/73/73/560227373.db2.gz	LCCGCXCFZHBCJT-MEHDVEAQSA-N	0	0	420.546	2.781	1	30	in-vitro	HFEFRN
CC(C)c1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1	ZINC000033417397	519834266	/nfs/dbraw/zinc/83/42/66/519834266.db2.gz	FFFYLIDSAKFNSD-KQWNVCNZSA-N	0	0	410.522	2.719	1	30		HFEFRN
CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1	ZINC000019499756	132467686	/nfs/dbraw/zinc/46/76/86/132467686.db2.gz	IXRJMJJIIIJPOS-UHFFFAOYSA-N	0	0	420.521	2.569	3	30		HFEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)([C@@H]1CC=C(C)[C@H](O)O1)[C@H](C)O3	ZINC000006066990	560204873	/nfs/dbraw/zinc/20/48/73/560204873.db2.gz	QYYCUZABDGTLCM-KNBMBHGDSA-N	0	0	400.427	2.784	1	30	in-vitro	HFEFRN
CCc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	ZINC000029127389	581091880	/nfs/dbraw/zinc/09/18/80/581091880.db2.gz	VCNCKDLZUXUYIX-SIKLNZKXSA-N	0	0	421.497	2.961	1	30		HFEFRN
CN(c1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1)S(C)(=O)=O	ZINC000029039455	132494700	/nfs/dbraw/zinc/49/47/00/132494700.db2.gz	WKEZULBZMKJKNX-UHFFFAOYSA-N	0	0	402.476	2.790	1	30		HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	ZINC000004098089	291214655	/nfs/dbraw/zinc/21/46/55/291214655.db2.gz	WTROTTYFRJDSKY-QKGVNLGISA-N	0	0	404.459	2.553	1	30	biogenic,in-vitro	HFEFRN
C=C[C@H](O)C#CC#C/C=C/[C@H](OC)[C@H](OCCCCC(=O)OC)[C@@H](O)CCCCC	ZINC000014918812	560227362	/nfs/dbraw/zinc/22/73/62/560227362.db2.gz	LCCGCXCFZHBCJT-NPTOGEPWSA-N	0	0	420.546	2.781	1	30	in-vitro	HFEFRN
CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2	ZINC000000899389	571679283	/nfs/dbraw/zinc/67/92/83/571679283.db2.gz	PHHROXLDZHUIGO-QFOSDGOKSA-N	0	0	424.490	2.742	1	30	endogenous,in-man	HFEFRN
C=CCN(CC(=O)[O-])C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(N)=[NH2+])cc2)cc1	ZINC000013910415	581093987	/nfs/dbraw/zinc/09/39/87/581093987.db2.gz	YZNRBKWDIOXEAU-FYWRMAATSA-N	0	0	421.453	2.692	1	30		HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@@H]12	ZINC000103554534	291214628	/nfs/dbraw/zinc/21/46/28/291214628.db2.gz	GAXRUMYQEOEBKW-UHIMBCETSA-N	0	0	404.459	2.554	1	30	biogenic,in-vitro	HFEFRN
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H]3O[C@@H]3[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12	ZINC000028824248	581097692	/nfs/dbraw/zinc/09/76/92/581097692.db2.gz	QBIRIYASLUPKQB-KPHSNMAVSA-N	0	0	414.498	2.980	1	30	in-vivo	HFEFRN
N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(F)cccc5F)c4n3)c2c1	ZINC000049032028	581098543	/nfs/dbraw/zinc/09/85/43/581098543.db2.gz	MDEJMNFUZCWVBX-UHFFFAOYSA-N	0	0	403.352	2.657	1	30		HFEFRN
CC(=O)O[C@@H]1C[C@@]2(CO2)[C@](O)(CCCc2ccoc2)[C@]23CCC[C@](C)(C(=O)OC2)[C@H]13	ZINC000095913868	291215758	/nfs/dbraw/zinc/21/57/58/291215758.db2.gz	LKUOWCGIKLFSHE-LEGHAOFOSA-N	0	0	418.486	2.787	1	30	biogenic,in-vitro	HFEFRN
COc1cc2cc(c1O)CC#Cc1c(ccc(O)c1OC)CCC(=O)C[C@H](O)CC2	ZINC000085626694	291224049	/nfs/dbraw/zinc/22/40/49/291224049.db2.gz	YDKZVDPJVKYYTA-GOSISDBHSA-N	0	0	410.466	2.908	1	30	biogenic,in-vitro	HFEFRN
CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2	ZINC000014771276	571723423	/nfs/dbraw/zinc/72/34/23/571723423.db2.gz	PHHROXLDZHUIGO-SRBMLKMVSA-N	0	0	424.490	2.742	1	30	endogenous,in-man	HFEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000523042075	291214929	/nfs/dbraw/zinc/21/49/29/291214929.db2.gz	LVSYJPJJICOXAF-JTYALWGNSA-N	0	0	404.459	2.792	1	30	biogenic	HFEFRN
N[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1	ZINC000026655483	581098532	/nfs/dbraw/zinc/09/85/32/581098532.db2.gz	HDTLIPGODNAYEM-NRFANRHFSA-N	0	0	412.467	2.612	1	30		HFEFRN
C[C@]12CC[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12	ZINC000029126922	581091140	/nfs/dbraw/zinc/09/11/40/581091140.db2.gz	IDBFQWPIXHNQQC-GANFFNEQSA-N	0	0	422.222	2.610	1	30		HFEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@@](C)([C@@H]1CC=C(C)[C@H](O)O1)[C@@H](C)O3	ZINC000006031903	560204611	/nfs/dbraw/zinc/20/46/11/560204611.db2.gz	QYYCUZABDGTLCM-OKBRKOFTSA-N	0	0	400.427	2.784	1	30	in-vitro	HFEFRN
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cc(C)n(C)n2)c(F)c1	ZINC000082062380	524034269	/nfs/dbraw/zinc/03/42/69/524034269.db2.gz	ZAIYKTSTPLXRBP-GOSISDBHSA-N	0	0	403.458	2.564	3	30		HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000299817916	560029007	/nfs/dbraw/zinc/02/90/07/560029007.db2.gz	ZICYDDNYYSMLNV-ACVBXRCOSA-N	0	0	404.459	2.554	1	30	biogenic	HFEFRN
CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc32)O[C@H](C)[C@H]1OC(=O)[C@@]1(C)OC1(C)C	ZINC000033831004	291216098	/nfs/dbraw/zinc/21/60/98/291216098.db2.gz	FBFFRAQPGGYTLV-RPOVGMDOSA-N	0	0	402.399	2.657	1	30	biogenic,in-vitro	HFEFRN
CC[C@H]1C#CC[C@H](Cc2cc(OC)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085628413	291219790	/nfs/dbraw/zinc/21/97/90/291219790.db2.gz	CGWNCTNUMDJXCF-AXRVMRSRSA-N	0	0	404.503	2.948	1	30	biogenic,in-vitro	HFEFRN
C=C[C@@H](O)C#CC#C/C=C/[C@@H](OC)[C@@H](OCCCCC(=O)OC)[C@@H](O)CCCCC	ZINC000013381776	560215972	/nfs/dbraw/zinc/21/59/72/560215972.db2.gz	LCCGCXCFZHBCJT-CPKURBIUSA-N	0	0	420.546	2.781	1	30	in-vitro	HFEFRN
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3)n2)cc1	ZINC000034802949	581098330	/nfs/dbraw/zinc/09/83/30/581098330.db2.gz	GUFXTCNPJGZWOZ-UHFFFAOYSA-N	0	0	412.496	2.597	1	30		HFEFRN
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(=O)C(=C)C)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000004098071	291214150	/nfs/dbraw/zinc/21/41/50/291214150.db2.gz	DFCLHINCVSRYBX-FVQSLUMHSA-N	0	0	416.470	2.958	1	30	biogenic,in-vitro	HFEFRN
C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(CCCO)c3)(C1(C)C)[C@@]2(O)OC	ZINC000085546328	291214942	/nfs/dbraw/zinc/21/49/42/291214942.db2.gz	FFRCUCSQSDPYGA-MHHVOYGZSA-N	0	0	402.531	2.659	1	30	biogenic,in-vitro	HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12	ZINC000158275266	291214663	/nfs/dbraw/zinc/21/46/63/291214663.db2.gz	CUJJANFZVGSCSV-UHIMBCETSA-N	0	0	404.459	2.554	1	30		HFEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1nnc(SCC)s1	ZINC000072323596	521574717	/nfs/dbraw/zinc/57/47/17/521574717.db2.gz	LPJTUTRFNUMZQF-UHFFFAOYSA-N	0	0	416.488	2.687	2	30		HFEFRN
CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@]12CO2	ZINC000014771273	571723271	/nfs/dbraw/zinc/72/32/71/571723271.db2.gz	PHHROXLDZHUIGO-BVNLLZHESA-N	0	0	424.490	2.742	1	30	endogenous,in-man	HFEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(C)C=C[C@@](C)(C[C@@H](OC(=O)C/C=C/COC(C)=O)[C@@H]12)O3	ZINC000085510976	291214638	/nfs/dbraw/zinc/21/46/38/291214638.db2.gz	FRRSXBTXADJMNV-GIESCONGSA-N	0	0	416.470	2.959	1	30	biogenic,in-vitro	HFEFRN
COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H]3O[C@@H]3[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12	ZINC000137703478	581098336	/nfs/dbraw/zinc/09/83/36/581098336.db2.gz	QBIRIYASLUPKQB-PFJHLHIQSA-N	0	0	414.498	2.980	1	30	in-vivo	HFEFRN
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@]1(C)CO1)O4	ZINC000033903076	291223692	/nfs/dbraw/zinc/22/36/92/291223692.db2.gz	FDCSARIFDWFXCU-UGTOYMOASA-N	0	0	410.422	2.916	1	30	biogenic,in-vitro	HFEFRN
C=C[C@@H](O)C#CC#C/C=C/[C@@H](OC)[C@@H](OCCCCC(=O)OC)[C@H](O)CCCCC	ZINC000013381777	560215937	/nfs/dbraw/zinc/21/59/37/560215937.db2.gz	LCCGCXCFZHBCJT-RRWXRLEPSA-N	0	0	420.546	2.781	1	30	in-vitro	HFEFRN
Cn1cncc1[C@H](OCc1ccc(C#N)nc1N1CCOCC1)c1ccc(C#N)cc1	ZINC000013489625	581099839	/nfs/dbraw/zinc/09/98/39/581099839.db2.gz	CPXJZBUXLKGBDP-JOCHJYFZSA-N	0	0	414.469	2.701	1	30		HFEFRN
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	ZINC000005158428	291214375	/nfs/dbraw/zinc/21/43/75/291214375.db2.gz	JFVKWCYZKMUTLH-LQNXUBFPSA-N	0	0	410.422	2.807	1	30	biogenic,in-vitro	HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000033831599	291214652	/nfs/dbraw/zinc/21/46/52/291214652.db2.gz	FOCCASNSHDSZLN-GESKDGIDSA-N	0	0	404.459	2.553	1	30	biogenic,in-vitro	HFEFRN
CCN(CC)S(=O)(=O)c1cc(OC)ccc1NN=C1C=CC(=O)c2ncccc21	ZINC000100525587	520785359	/nfs/dbraw/zinc/78/53/59/520785359.db2.gz	KGKZTPYBPVGMIR-CJLVFECKSA-N	0	0	414.487	2.689	3	30		HFEFRN
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000095909283	291214820	/nfs/dbraw/zinc/21/48/20/291214820.db2.gz	FKBYLKGHMBGEOZ-BTRIWUJISA-N	0	0	404.459	2.792	1	30	biogenic,in-vitro	HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000156888458	291214829	/nfs/dbraw/zinc/21/48/29/291214829.db2.gz	RZPYEYZQYKEIDA-WGDYGIOZSA-N	0	0	404.459	2.553	1	30	biogenic	HFEFRN
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCCC2CCCC2)cc1	ZINC000085592262	291215278	/nfs/dbraw/zinc/21/52/78/291215278.db2.gz	DWBSSYQWSLGWDJ-SJSRKZJXSA-N	0	0	420.546	2.979	1	30	biogenic,in-vitro	HFEFRN
CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@]12CO2	ZINC000014771269	571723437	/nfs/dbraw/zinc/72/34/37/571723437.db2.gz	PHHROXLDZHUIGO-MLMGXCOMSA-N	0	0	424.490	2.742	1	30	endogenous,in-man	HFEFRN
COC(=O)[C@@]1(C)C(=O)C=C[C@@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]21	ZINC000095912779	291221370	/nfs/dbraw/zinc/22/13/70/291221370.db2.gz	ROWKODQLOIEBHL-FCSJJDFTSA-N	0	0	416.470	2.686	1	30	biogenic,in-vitro	HFEFRN
O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1	ZINC000003237075	132263483	/nfs/dbraw/zinc/26/34/83/132263483.db2.gz	OCCWLCHDRUJEOE-CPNJWEJPSA-N	0	0	424.320	2.598	3	30		HFEFRN
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)CC2CC2)c1	ZINC000027202699	581093159	/nfs/dbraw/zinc/09/31/59/581093159.db2.gz	NAWLBHDYCGRLJX-UHFFFAOYSA-N	0	0	400.479	2.614	1	30		HFEFRN
Cn1cncc1[C@@H](OCc1ccc(C#N)nc1N1CCOCC1)c1ccc(C#N)cc1	ZINC000013489624	581099967	/nfs/dbraw/zinc/09/99/67/581099967.db2.gz	CPXJZBUXLKGBDP-QFIPXVFZSA-N	0	0	414.469	2.701	1	30		HFEFRN
Nc1cccc(-c2csc(NC(=O)CCCCc3cc(C(=O)NO)no3)n2)c1	ZINC000040896978	581100695	/nfs/dbraw/zinc/10/06/95/581100695.db2.gz	VEZHOKIXUARAOE-UHFFFAOYSA-N	0	0	401.448	2.851	1	30		HFEFRN
C[C@@H](NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1	ZINC000006918101	525319432	/nfs/dbraw/zinc/31/94/32/525319432.db2.gz	INOLKJOONOEYCD-BVGQSLNGSA-N	0	0	415.540	2.667	1	30		HFEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)([C@@H]1CC=C(C)[C@H](O)O1)[C@@H](C)O3	ZINC000006031780	560204553	/nfs/dbraw/zinc/20/45/53/560204553.db2.gz	QYYCUZABDGTLCM-ZDEDCHIWSA-N	0	0	400.427	2.784	1	30	in-vitro	HFEFRN
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCCC[C@H]2C(=O)NO)cc1	ZINC000003821532	581097610	/nfs/dbraw/zinc/09/76/10/581097610.db2.gz	BDCJZZXWIQJYLP-UXHICEINSA-N	0	0	418.515	2.950	1	30		HFEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000033831142	291214379	/nfs/dbraw/zinc/21/43/79/291214379.db2.gz	LVPCBECJXWCROK-QNOHUOMJSA-N	0	0	404.459	2.551	1	30	biogenic,in-vitro	HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	ZINC000103554505	291214635	/nfs/dbraw/zinc/21/46/35/291214635.db2.gz	GHYQAZLCOXMXSD-RONZUUBFSA-N	0	0	404.459	2.553	1	30	biogenic,in-vitro	HFEFRN
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@@]1(C)CO1)O4	ZINC000033903075	291223630	/nfs/dbraw/zinc/22/36/30/291223630.db2.gz	FDCSARIFDWFXCU-ISHFTEKXSA-N	0	0	410.422	2.916	1	30	biogenic,in-vitro	HFEFRN
COc1c2c(cc3c1[C@@]14C(=CC(OC)=C(OC)C1=O)C[C@@H](C)[C@]4(C)[C@H]3O)OCO2	ZINC000095911888	291221633	/nfs/dbraw/zinc/22/16/33/291221633.db2.gz	ZIWBGKHKHFLTJE-AAJLQRSOSA-N	0	0	400.427	2.768	1	30	biogenic,in-vitro	HFEFRN
C=C[C@H](O)C#CC#C/C=C/[C@H](OC)[C@@H](OCCCCC(=O)OC)[C@H](O)CCCCC	ZINC000014918814	560227396	/nfs/dbraw/zinc/22/73/96/560227396.db2.gz	LCCGCXCFZHBCJT-TWQXTEAMSA-N	0	0	420.546	2.781	1	30	in-vitro	HFEFRN
COCCCNC(=O)c1c(N)n(/N=C\c2cccs2)c2nc3ccccc3nc21	ZINC000013115790	523364091	/nfs/dbraw/zinc/36/40/91/523364091.db2.gz	SCEFRSOJJXXWMU-FMCGGJTJSA-N	0	0	408.487	2.877	1	30		HFEFRN
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCCC[C@H]2C(=O)NO)cc1	ZINC000003821531	581097726	/nfs/dbraw/zinc/09/77/26/581097726.db2.gz	BDCJZZXWIQJYLP-WOJBJXKFSA-N	0	0	418.515	2.950	1	30		HFEFRN
CCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000032789161	717120790	/nfs/dbraw/zinc/12/07/90/717120790.db2.gz	SECPDKKEUKDCPG-KRWDZBQOSA-O	0	0	412.484	2.871	1	30		HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\COC(=O)C(C)C)[C@@H](O)C[C@@H]12	ZINC000156902275	291214832	/nfs/dbraw/zinc/21/48/32/291214832.db2.gz	MJJQKBCJQVWLDX-CLKUHKAVSA-N	0	0	420.502	2.880	1	30	biogenic	HFEFRN
O=C(Nc1nc(C2(C(=O)NO)CC2)cs1)c1cccc(COc2ccccc2)n1	ZINC000028457766	581101317	/nfs/dbraw/zinc/10/13/17/581101317.db2.gz	DFFKHRZBDXKFRH-UHFFFAOYSA-N	0	0	410.455	2.906	1	30		HFEFRN
COc1ccc(C2=CC(=O)[C@@H]3C(OC)=C(OC)C(OC)=C(OC)[C@@H]3O2)cc1OC	ZINC000059586766	291221642	/nfs/dbraw/zinc/22/16/42/291221642.db2.gz	QKUAWMLYWPSWPC-SJLPKXTDSA-N	0	0	404.415	2.651	1	30	biogenic,in-vitro	HFEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@@](C)([C@@H]1CC=C(C)[C@H](O)O1)[C@H](C)O3	ZINC000006067120	560204844	/nfs/dbraw/zinc/20/48/44/560204844.db2.gz	QYYCUZABDGTLCM-INMMXKSISA-N	0	0	400.427	2.784	1	30	in-vitro	HFEFRN
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)C2CCC2)c1	ZINC000027204821	581093089	/nfs/dbraw/zinc/09/30/89/581093089.db2.gz	LXICDNRAGBGHCP-UHFFFAOYSA-N	0	0	400.479	2.757	1	30		HFEFRN
N#Cc1cc2c(nc1NCc1ccccc1)sc1c2nnnc1N1CCOCC1	ZINC000027525583	132491218	/nfs/dbraw/zinc/49/12/18/132491218.db2.gz	PQHZOPFPANUNTN-UHFFFAOYSA-N	0	0	403.471	2.955	1	30		HFEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	ZINC000299817471	560028992	/nfs/dbraw/zinc/02/89/92/560028992.db2.gz	DULROFCOEMAPJD-GESKDGIDSA-N	0	0	404.459	2.553	1	30	biogenic	HFEFRN
Cc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	ZINC000029127330	581091684	/nfs/dbraw/zinc/09/16/84/581091684.db2.gz	AXERWECZRIZWCH-VQTJNVASSA-N	0	0	408.454	2.972	1	30		HFEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000004098084	560195301	/nfs/dbraw/zinc/19/53/01/560195301.db2.gz	LVPCBECJXWCROK-IYZBVFDJSA-N	0	0	404.459	2.551	1	30	in-vitro	HFEFRN
COC(=O)[C@@H](/C=N\OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Cl)c1	ZINC000013146804	523478566	/nfs/dbraw/zinc/47/85/66/523478566.db2.gz	NCOBZTIUAMFQRW-HSGPEQJXSA-N	0	0	405.794	2.722	1	30		HFEFRN
C=C[C@@H](O)C#CC#C/C=C/[C@@H](OC)[C@H](OCCCCC(=O)OC)[C@@H](O)CCCCC	ZINC000013381778	560215961	/nfs/dbraw/zinc/21/59/61/560215961.db2.gz	LCCGCXCFZHBCJT-WHPBKPBGSA-N	0	0	420.546	2.781	1	30	in-vitro	HFEFRN
C[C@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12	ZINC000029126921	581091228	/nfs/dbraw/zinc/09/12/28/581091228.db2.gz	IDBFQWPIXHNQQC-AZQPONJRSA-N	0	0	422.222	2.610	1	30		HFEFRN
N[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1	ZINC000026655479	581098555	/nfs/dbraw/zinc/09/85/55/581098555.db2.gz	HDTLIPGODNAYEM-OAQYLSRUSA-N	0	0	412.467	2.612	1	30		HFEFRN