smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCC[C@H]1OC(C)=CC1=O	14439157	573681799	/nfs/dbraw/zinc/68/17/99/573681799.db2.gz	AAUWBAWSKVOBFL-LLVKDONJSA-N	0	0	182.263	2.829	1	30	endogenous,in-man	AFEFRN
C=C[C@](C)(CCCC(=C)C)OC=O	95912868	560056968	/nfs/dbraw/zinc/05/69/68/560056968.db2.gz	JBVVONYMRFACPQ-LLVKDONJSA-N	0	0	182.263	2.851	1	30	biogenic,in-vitro	AFEFRN
C=C1[C@H]2C[C@H]3CCC[C@]1(C)[C@@]3(C=O)C2	85546688	560070548	/nfs/dbraw/zinc/07/05/48/560070548.db2.gz	MNYIHGVXGLBKGQ-QNWHQSFQSA-N	0	0	190.286	2.958	1	30	biogenic,in-vitro	AFEFRN
C=C1[C@@H]2C[C@H]3[C@H](CCC[C@@]13C)[C@H]2CO	85546680	560070623	/nfs/dbraw/zinc/07/06/23/560070623.db2.gz	QQEUXAUJMUFLIX-FHUSYTEZSA-N	0	0	192.302	2.607	1	30	biogenic,in-vitro	AFEFRN
CCC(=O)/C=C/CC=C(C)C	33832674	560088263	/nfs/dbraw/zinc/08/82/63/560088263.db2.gz	QFGBSMZKZAHNKE-SOFGYWHQSA-N	0	0	152.237	2.878	1	30	biogenic,in-vitro	AFEFRN
C=C1C[C@H]2C[C@@H]1CC2(C)C	2569941	560188149	/nfs/dbraw/zinc/18/81/49/560188149.db2.gz	NJZUUYADLXBQPA-BDAKNGLRSA-N	0	0	136.238	2.999	1	30	biogenic,in-vitro	AFEFRN
C[C@@H]1/C(=N/O)C[C@@H]2C[C@H]1C2(C)C	3978590	560192750	/nfs/dbraw/zinc/19/27/50/560192750.db2.gz	PLKZJFBLYSCGKF-VSWUKVITSA-N	0	0	167.252	2.519	3	30	in-vitro	AFEFRN
C[C@H]1/C(=N/O)C[C@@H]2C[C@H]1C2(C)C	3978589	560192755	/nfs/dbraw/zinc/19/27/55/560192755.db2.gz	PLKZJFBLYSCGKF-PRSCYSMBSA-N	0	0	167.252	2.519	3	30	in-vitro	AFEFRN
C[C@H]1O[C@@H]1c1ccc2ccccc2n1	14680293	560224220	/nfs/dbraw/zinc/22/42/20/560224220.db2.gz	IDMQYPZJYBLBCF-PELKAZGASA-N	0	0	185.226	2.695	1	30	biogenic,in-vitro	AFEFRN
C=C1C[C@@H]2CC[C@H]1C2(C)C	2017399	571682654	/nfs/dbraw/zinc/68/26/54/571682654.db2.gz	XCPQUQHBVVXMRQ-DTWKUNHWSA-N	0	0	136.238	2.999	1	30	endogenous,in-man	AFEFRN
C=C1C[C@H]2CC[C@@H]1C2(C)C	2017398	571682755	/nfs/dbraw/zinc/68/27/55/571682755.db2.gz	XCPQUQHBVVXMRQ-BDAKNGLRSA-N	0	0	136.238	2.999	1	30	endogenous,in-man	AFEFRN
C=C[C@@H](/C=C(\C)COC(C)=O)C(=C)C	14583970	571712276	/nfs/dbraw/zinc/71/22/76/571712276.db2.gz	MYZPBDIATBBLPX-PMDBQALLSA-N	0	0	194.274	2.874	1	30	endogenous,in-man	AFEFRN
C=C[C@H](/C=C(\C)COC(C)=O)C(=C)C	14583968	571712279	/nfs/dbraw/zinc/71/22/79/571712279.db2.gz	MYZPBDIATBBLPX-OFFHKIPUSA-N	0	0	194.274	2.874	1	30	endogenous,in-man	AFEFRN
C=C1C=C[C@@H](C(C)C)C[C@H]1OC(C)=O	14588404	571713333	/nfs/dbraw/zinc/71/33/33/571713333.db2.gz	FOSCFYGDBSMRFI-VXGBXAGGSA-N	0	0	194.274	2.706	1	30	endogenous,in-man	AFEFRN
C=C1C=C[C@H](C(C)C)C[C@H]1OC(C)=O	14588403	571713349	/nfs/dbraw/zinc/71/33/49/571713349.db2.gz	FOSCFYGDBSMRFI-NWDGAFQWSA-N	0	0	194.274	2.706	1	30	endogenous,in-man	AFEFRN
C=C1C=C[C@H](C(C)C)C[C@@H]1OC(C)=O	14588405	571713380	/nfs/dbraw/zinc/71/33/80/571713380.db2.gz	FOSCFYGDBSMRFI-RYUDHWBXSA-N	0	0	194.274	2.706	1	30	endogenous,in-man	AFEFRN
C=C1C=C[C@@H](C(C)C)C[C@@H]1OC(C)=O	14588406	571713408	/nfs/dbraw/zinc/71/34/08/571713408.db2.gz	FOSCFYGDBSMRFI-NEPJUHHUSA-N	0	0	194.274	2.706	1	30	endogenous,in-man	AFEFRN
C=C(C)[C@@H]1CCC[C@@](C)(O)C1	14588926	571713691	/nfs/dbraw/zinc/71/36/91/571713691.db2.gz	VGPLDSHNPDDKNO-NXEZZACHSA-N	0	0	154.253	2.504	1	30	endogenous,in-man	AFEFRN
C=C(C)[C@@H]1CCC[C@](C)(O)C1	14588928	571713771	/nfs/dbraw/zinc/71/37/71/571713771.db2.gz	VGPLDSHNPDDKNO-ZJUUUORDSA-N	0	0	154.253	2.504	1	30	endogenous,in-man	AFEFRN
C=C(C)[C@H]1CCC[C@](C)(O)C1	14588929	571713801	/nfs/dbraw/zinc/71/38/01/571713801.db2.gz	VGPLDSHNPDDKNO-UWVGGRQHSA-N	0	0	154.253	2.504	1	30	endogenous,in-man	AFEFRN
C=C(C)[C@H]1CCC[C@@](C)(O)C1	14588927	571713811	/nfs/dbraw/zinc/71/38/11/571713811.db2.gz	VGPLDSHNPDDKNO-VHSXEESVSA-N	0	0	154.253	2.504	1	30	endogenous,in-man	AFEFRN
C=C[C@@H](C=C(C)C)C(=C)COC(C)=O	14592353	571714806	/nfs/dbraw/zinc/71/48/06/571714806.db2.gz	OMXMXPLKVRQEIQ-LBPRGKRZSA-N	0	0	194.274	2.874	1	30	endogenous,in-man	AFEFRN
CCCC[C@H](S)CCOC	14589055	571714360	/nfs/dbraw/zinc/71/43/60/571714360.db2.gz	HRYCNFLXCKVTER-QMMMGPOBSA-N	0	0	162.298	2.512	1	30	endogenous,in-man	AFEFRN
C=C[C@H](C=C(C)C)C(=C)COC(C)=O	14592352	571714682	/nfs/dbraw/zinc/71/46/82/571714682.db2.gz	OMXMXPLKVRQEIQ-GFCCVEGCSA-N	0	0	194.274	2.874	1	30	endogenous,in-man	AFEFRN
C=C1[C@H]2CC[C@H](C2)[C@]1(C)CC=O	14614539	571715808	/nfs/dbraw/zinc/71/58/08/571715808.db2.gz	DQFZAJLLIXCPGQ-HBNTYKKESA-N	0	0	164.248	2.568	1	30	endogenous,in-man	AFEFRN
CSCCCCCCC#N	15122114	571732174	/nfs/dbraw/zinc/73/21/74/571732174.db2.gz	MAMGGQVRQMBXMB-UHFFFAOYSA-N	0	0	157.282	2.823	1	30	endogenous,in-man	AFEFRN
CC(C)[C@H]1CC[C@](C)(S)CC1=O	95618197	571797554	/nfs/dbraw/zinc/79/75/54/571797554.db2.gz	LCFWUUYRTYROGC-SCZZXKLOSA-N	0	0	186.320	2.700	1	30	endogenous,in-man	AFEFRN
CC(C)[C@@H]1CC[C@@](C)(S)CC1=O	95618194	571797559	/nfs/dbraw/zinc/79/75/59/571797559.db2.gz	LCFWUUYRTYROGC-WCBMZHEXSA-N	0	0	186.320	2.700	1	30	endogenous,in-man	AFEFRN
CC(C)[C@H]1CC[C@@](C)(S)CC1=O	95618195	571797564	/nfs/dbraw/zinc/79/75/64/571797564.db2.gz	LCFWUUYRTYROGC-PSASIEDQSA-N	0	0	186.320	2.700	1	30	endogenous,in-man	AFEFRN
C=C(C)[C@H]1CC[C@@](C)(O)CC1	100781953	571836480	/nfs/dbraw/zinc/83/64/80/571836480.db2.gz	RUJPNZNXGCHGID-MGCOHNPYSA-N	0	0	154.253	2.504	1	30	endogenous,in-man	AFEFRN
C=C(C)[C@H]1CC[C@](C)(O)CC1	100781952	571836563	/nfs/dbraw/zinc/83/65/63/571836563.db2.gz	RUJPNZNXGCHGID-AOOOYVTPSA-N	0	0	154.253	2.504	1	30	endogenous,in-man	AFEFRN
CCCCCC[C@@H]1OC(C)=CC1=O	100826168	572192960	/nfs/dbraw/zinc/19/29/60/572192960.db2.gz	AAUWBAWSKVOBFL-NSHDSACASA-N	0	0	182.263	2.829	1	30	endogenous,in-man	AFEFRN
C(#Cc1ccccn1)C1=CCCC1	28526440	166043388	/nfs/dbraw/zinc/04/33/88/166043388.db2.gz	PJMNINJICZHJJV-UHFFFAOYSA-N	0	0	169.227	2.543	1	30	in-vivo	AFEFRN
C(#Cc1ccccn1)C1=CCCCC1	28526441	166044448	/nfs/dbraw/zinc/04/44/48/166044448.db2.gz	ZWQFPYQWWDBORG-UHFFFAOYSA-N	0	0	183.254	2.934	1	30	in-vivo	AFEFRN
C(=N/Cc1cccnc1)\c1ccccc1	103287694	166047602	/nfs/dbraw/zinc/04/76/02/166047602.db2.gz	ZPIXENBXSCJWDP-OQLLNIDSSA-N	0	0	196.253	2.701	1	30		AFEFRN
C(=N\c1ccncc1)\c1ccccc1	103275587	166047697	/nfs/dbraw/zinc/04/76/97/166047697.db2.gz	NZHRBTNMXSLQDZ-UVTDQMKNSA-N	0	0	182.226	2.832	1	30		AFEFRN
C1#CCCCCCCC1	64624316	166072018	/nfs/dbraw/zinc/07/20/18/166072018.db2.gz	WXUICIMSUQBFMI-UHFFFAOYSA-N	0	0	122.211	2.734	1	30	in-vitro	AFEFRN
C/N=C1/CCc2c1n(C)c1ccccc21	27707790	166072780	/nfs/dbraw/zinc/07/27/80/166072780.db2.gz	LHQZGSHKSWKMBX-KAMYIIQDSA-N	0	0	198.269	2.543	1	30		AFEFRN
C=C(C)/C=C1/C=CC(=O)C(C)=C1	12410347	166111838	/nfs/dbraw/zinc/11/18/38/166111838.db2.gz	URRXOUHZIHBLGJ-POHAHGRESA-N	0	0	160.216	2.574	1	30	in-vitro	AFEFRN
C=C(C)C(C)(C)N(O)c1cc(C)on1	73166710	166115301	/nfs/dbraw/zinc/11/53/01/166115301.db2.gz	CAVIXYSKSGHDAS-UHFFFAOYSA-N	0	0	196.250	2.533	1	30		AFEFRN
C=C(C)[C@H]1CC(=O)c2ccccc2O1	40845069	166128164	/nfs/dbraw/zinc/12/81/64/166128164.db2.gz	PRXBIIVVUZSIEM-GFCCVEGCSA-N	0	0	188.226	2.597	1	30		AFEFRN
C=C(C)[C@@H]1Cc2ccc(OC)cc2O1	13462936	166128494	/nfs/dbraw/zinc/12/84/94/166128494.db2.gz	XPIOAOWSEHBWKX-NSHDSACASA-N	0	0	190.242	2.575	1	30		AFEFRN
C=C(C)[C@H](C)N(O)c1cccc(C)n1	73141946	166129230	/nfs/dbraw/zinc/12/92/30/166129230.db2.gz	UNENTKVJNFDYSK-JTQLQIEISA-N	0	0	192.262	2.550	1	30		AFEFRN
C=C(C)[C@H](C)N(O)c1ncccc1C	73156893	166129400	/nfs/dbraw/zinc/12/94/00/166129400.db2.gz	VEGGAAGSOCLRHU-JTQLQIEISA-N	0	0	192.262	2.550	1	30		AFEFRN
C=C(C)[C@H](C)N(O)c1cc(C)ccn1	73156884	166129616	/nfs/dbraw/zinc/12/96/16/166129616.db2.gz	SYEYMWDNAQECHI-JTQLQIEISA-N	0	0	192.262	2.550	1	30		AFEFRN
C=C(C)[C@@H]1Cc2cc(OC)ccc2O1	103183146	166130245	/nfs/dbraw/zinc/13/02/45/166130245.db2.gz	RLEMHVSHCXXJDI-LBPRGKRZSA-N	0	0	190.242	2.575	1	30		AFEFRN
C=C(C)[C@@H]1Cc2ccccc2O1	38415913	166130494	/nfs/dbraw/zinc/13/04/94/166130494.db2.gz	DMSKTCLGSUVYMN-NSHDSACASA-N	0	0	160.216	2.566	1	30		AFEFRN
C=C(C)[C@H]1Cc2cc(OC)ccc2O1	103183149	166132593	/nfs/dbraw/zinc/13/25/93/166132593.db2.gz	RLEMHVSHCXXJDI-GFCCVEGCSA-N	0	0	190.242	2.575	1	30		AFEFRN
C=C(C)[C@H]1Cc2ccccc2O1	35329331	166133316	/nfs/dbraw/zinc/13/33/16/166133316.db2.gz	DMSKTCLGSUVYMN-LLVKDONJSA-N	0	0	160.216	2.566	1	30		AFEFRN
C=C(C)[C@H]1Cc2ccc(OC)cc2O1	13462938	166133339	/nfs/dbraw/zinc/13/33/39/166133339.db2.gz	XPIOAOWSEHBWKX-LLVKDONJSA-N	0	0	190.242	2.575	1	30		AFEFRN
C=C1CC2(OC1=O)[C@@H](C)CCC[C@H]2C	25985383	166144556	/nfs/dbraw/zinc/14/45/56/166144556.db2.gz	NEFIIEVOQAEYMU-DHHPTOIESA-N	0	0	194.274	2.684	1	30		AFEFRN
C=C1C(=O)[C@@H]2CC[C@@]1(C)C2(C)C	28371738	166145202	/nfs/dbraw/zinc/14/52/02/166145202.db2.gz	BGDKRGCBUXAWOL-GZMMTYOYSA-N	0	0	164.248	2.568	1	30		AFEFRN
C=C1CCc2cc(OC)ccc2C1	40913499	166146817	/nfs/dbraw/zinc/14/68/17/166146817.db2.gz	KXMABNMRQITIJK-UHFFFAOYSA-N	0	0	174.243	2.740	1	30		AFEFRN
C=C1C[C@@H]1CCSC1=NCCS1	26638536	166148888	/nfs/dbraw/zinc/14/88/88/166148888.db2.gz	FQUGKALYEAYDCY-QMMMGPOBSA-N	0	0	199.344	2.789	1	30		AFEFRN
C=C1C[C@@](C)(CC(C)(C)C)OC1=O	25981705	166149353	/nfs/dbraw/zinc/14/93/53/166149353.db2.gz	ZPSNUBGAVYBBSC-NSHDSACASA-N	0	0	182.263	2.684	1	30		AFEFRN
C=C1C[C@H]1CCSC1=NCCS1	26638541	166149700	/nfs/dbraw/zinc/14/97/00/166149700.db2.gz	FQUGKALYEAYDCY-MRVPVSSYSA-N	0	0	199.344	2.789	1	30		AFEFRN
C=C1C[C@](C)(CC(C)(C)C)OC1=O	25981697	166149949	/nfs/dbraw/zinc/14/99/49/166149949.db2.gz	ZPSNUBGAVYBBSC-LLVKDONJSA-N	0	0	182.263	2.684	1	30		AFEFRN
C=C1[C@H](OC(C)=O)C[C@H]2C[C@@H]1C2(C)C	5166410	166150502	/nfs/dbraw/zinc/15/05/02/166150502.db2.gz	UDBAGFUFASPUFS-OUAUKWLOSA-N	0	0	194.274	2.540	1	30	biogenic,in-vitro	AFEFRN
C=C1[C@H]2C[C@H](C[C@H]2OC(C)=O)C1(C)C	5166411	166150772	/nfs/dbraw/zinc/15/07/72/166150772.db2.gz	GVZSSHYAFJPRJY-GMTAPVOTSA-N	0	0	194.274	2.540	1	30		AFEFRN
C=C1[C@@H](OC(C)=O)C[C@@H]2C[C@H]1C2(C)C	59588560	166151056	/nfs/dbraw/zinc/15/10/56/166151056.db2.gz	UDBAGFUFASPUFS-AXFHLTTASA-N	0	0	194.274	2.540	1	30	biogenic,in-vitro	AFEFRN
C=CCCCN1CCCCC1=S	5600950	166168627	/nfs/dbraw/zinc/16/86/27/166168627.db2.gz	FVEHFQSIHIAVHQ-UHFFFAOYSA-N	0	0	183.320	2.766	1	30		AFEFRN
C=CCC[C@H]1CCCCNC1=S	5600972	166169825	/nfs/dbraw/zinc/16/98/25/166169825.db2.gz	NFFMLHKKXMABGG-VIFPVBQESA-N	0	0	183.320	2.670	1	30		AFEFRN
C=CCC[C@@H]1CCCCNC1=S	5940879	166170641	/nfs/dbraw/zinc/17/06/41/166170641.db2.gz	NFFMLHKKXMABGG-SECBINFHSA-N	0	0	183.320	2.670	1	30		AFEFRN
C=CC[C@@H](CCC)C(=O)OC(C)C	28455223	166199068	/nfs/dbraw/zinc/19/90/68/166199068.db2.gz	BFVPJWUGHVFOSS-JTQLQIEISA-N	0	0	184.279	2.930	1	30		AFEFRN
C=CC[C@H](CCC)C(=O)OC(C)C	28455220	166203672	/nfs/dbraw/zinc/20/36/72/166203672.db2.gz	BFVPJWUGHVFOSS-SNVBAGLBSA-N	0	0	184.279	2.930	1	30		AFEFRN
C=CCc1cc(OCC)ccc1OC	103286510	166206900	/nfs/dbraw/zinc/20/69/00/166206900.db2.gz	IPJSQMFOHLUJCO-UHFFFAOYSA-N	0	0	192.258	2.822	1	30		AFEFRN
C=CCc1cccc(OC)c1OCC	103284819	166208170	/nfs/dbraw/zinc/20/81/70/166208170.db2.gz	DYTPYAVOVXDJGL-UHFFFAOYSA-N	0	0	192.258	2.822	1	30		AFEFRN
C=CCc1cccc(OCC)c1OC	103282831	166208249	/nfs/dbraw/zinc/20/82/49/166208249.db2.gz	GPRUQFRISQGPQK-UHFFFAOYSA-N	0	0	192.258	2.822	1	30		AFEFRN
C=C[C@@H](C)[C@@](C)(O)c1ccccc1	5528842	166212846	/nfs/dbraw/zinc/21/28/46/166212846.db2.gz	KHBRETDHGDYROL-ZYHUDNBSSA-N	0	0	176.259	2.716	1	30		AFEFRN
C=C[C@@H](OC)c1ccc(OC)cc1	28334221	166215224	/nfs/dbraw/zinc/21/52/24/166215224.db2.gz	FRPCHYYUMCMSOC-LLVKDONJSA-N	0	0	178.231	2.569	1	30		AFEFRN
C=C[C@@H]1CCC=C2C(=O)CCC[C@@H]21	66166458	166215378	/nfs/dbraw/zinc/21/53/78/166215378.db2.gz	HTWRPIFGQFRZGV-NXEZZACHSA-N	0	0	176.259	2.878	1	30		AFEFRN
C=C[C@@H]1CCC=C2C(=O)CCC[C@H]21	66166460	166215390	/nfs/dbraw/zinc/21/53/90/166215390.db2.gz	HTWRPIFGQFRZGV-ZJUUUORDSA-N	0	0	176.259	2.878	1	30		AFEFRN
C=C[C@H](OC)c1ccc(OC)cc1	28334214	166219878	/nfs/dbraw/zinc/21/98/78/166219878.db2.gz	FRPCHYYUMCMSOC-NSHDSACASA-N	0	0	178.231	2.569	1	30		AFEFRN
C=C[C@H](C)[C@@](C)(O)c1ccccc1	5527824	166220028	/nfs/dbraw/zinc/22/00/28/166220028.db2.gz	KHBRETDHGDYROL-CMPLNLGQSA-N	0	0	176.259	2.716	1	30		AFEFRN
C=C[C@H](C)[C@](C)(O)c1ccccc1	5527822	166220051	/nfs/dbraw/zinc/22/00/51/166220051.db2.gz	KHBRETDHGDYROL-JQWIXIFHSA-N	0	0	176.259	2.716	1	30		AFEFRN
C=C[C@H]1CCC=C2C(=O)CCC[C@@H]21	8689862	166220882	/nfs/dbraw/zinc/22/08/82/166220882.db2.gz	HTWRPIFGQFRZGV-VHSXEESVSA-N	0	0	176.259	2.878	1	30		AFEFRN
C=C[C@H]1CCC=C2C(=O)CCC[C@H]21	66166462	166221130	/nfs/dbraw/zinc/22/11/30/166221130.db2.gz	HTWRPIFGQFRZGV-UWVGGRQHSA-N	0	0	176.259	2.878	1	30		AFEFRN
CC(=O)/C=C\c1cc(C)cnc1Cl	45298353	166233952	/nfs/dbraw/zinc/23/39/52/166233952.db2.gz	WPIFXSCLOFEVPQ-ARJAWSKDSA-N	0	0	195.649	2.646	1	30		AFEFRN
CC(C)[C@@H]1CC[C@](C)(S)CC1=O	95618196	166585946	/nfs/dbraw/zinc/58/59/46/166585946.db2.gz	LCFWUUYRTYROGC-WPRPVWTQSA-N	0	0	186.320	2.700	1	30	endogenous,in-man	AFEFRN
CCc1c(C)[nH]c(=S)c(C#N)c1C	65545907	166811299	/nfs/dbraw/zinc/81/12/99/166811299.db2.gz	LSTBKVUMIYIOAG-SECBINFHSA-N	0	0	192.287	2.655	1	30		AFEFRN
CCc1c(C)[nH]c(=S)c(C#N)c1C	65545905	166811695	/nfs/dbraw/zinc/81/16/95/166811695.db2.gz	LSTBKVUMIYIOAG-VIFPVBQESA-N	0	0	192.287	2.655	1	30		AFEFRN
CO/C(C)=N/CCC1=CCCCC1	5830817	168073154	/nfs/dbraw/zinc/07/31/54/168073154.db2.gz	FLALOJZXYMIQAA-ZRDIBKRKSA-N	0	0	181.279	2.942	1	30		AFEFRN
COC(=NCCC1=CCCCC1)OC	5923522	168076178	/nfs/dbraw/zinc/07/61/78/168076178.db2.gz	BLXNEGOEKQVTBH-UHFFFAOYSA-N	0	0	197.278	2.526	1	30		AFEFRN
COC[C@@H](/N=C/C(C)(C)C)C(C)C	17253470	168178789	/nfs/dbraw/zinc/17/87/89/168178789.db2.gz	FTSFWTGYRKIVBK-ZDIKFAODSA-N	0	0	185.311	2.774	1	30		AFEFRN
C[C@@H]1[C@@H]2C[C@@H](C/C2=N/O)C1(C)C	136207247	168492623	/nfs/dbraw/zinc/49/26/23/168492623.db2.gz	HHZVCCHVDIVHOG-VTTNVIBGSA-N	0	0	167.252	2.519	1	30		AFEFRN
C[C@H]1[C@@H]2C[C@@H](C/C2=N/O)C1(C)C	13304815	168675913	/nfs/dbraw/zinc/67/59/13/168675913.db2.gz	HHZVCCHVDIVHOG-PXQKZPAQSA-N	0	0	167.252	2.519	1	30		AFEFRN
N#Cc1[nH]ccc2c3ccccc3nc1-2	100822608	169114352	/nfs/dbraw/zinc/11/43/52/169114352.db2.gz	FJSOLROYZWCTPD-UHFFFAOYSA-N	0	0	193.209	2.539	1	30		AFEFRN
O/N=C\C=C\c1ccc(Cl)cc1	45335967	169314863	/nfs/dbraw/zinc/31/48/63/169314863.db2.gz	KBWYAIBGBKNUCN-LFCMRJNSSA-N	0	0	181.622	2.813	1	30		AFEFRN
O/N=C1\CCC[C@H]2CCCC[C@H]12	17313587	169314880	/nfs/dbraw/zinc/31/48/80/169314880.db2.gz	GRJRDRAWBRAMAO-KKKOKTMOSA-N	0	0	167.252	2.807	1	30		AFEFRN
O=C1C=C2CC[C@H]3C[C@@]23c2ccccc21	38950909	169366912	/nfs/dbraw/zinc/36/69/12/169366912.db2.gz	ILVLCMSRIYVNMH-IINYFYTJSA-N	0	0	196.249	2.861	1	30		AFEFRN
O=C(/C=C/c1ccoc1)c1ccccn1	26571032	171044679	/nfs/dbraw/zinc/04/46/79/171044679.db2.gz	ZFRJFPQCEJIXOD-SNAWJCMRSA-N	0	0	199.209	2.571	1	30		AFEFRN
O=C(/C=C/c1ccoc1)c1cccnc1	26574651	171044929	/nfs/dbraw/zinc/04/49/29/171044929.db2.gz	DYOQGKXTOLQYGE-ONEGZZNKSA-N	0	0	199.209	2.571	1	30		AFEFRN
CC(=O)/C=C/c1cc(C)cnc1Cl	45298341	171092543	/nfs/dbraw/zinc/09/25/43/171092543.db2.gz	WPIFXSCLOFEVPQ-ONEGZZNKSA-N	0	0	195.649	2.646	1	30		AFEFRN
CCSC(=O)/C=C/c1ccccc1	73139688	171110646	/nfs/dbraw/zinc/11/06/46/171110646.db2.gz	HIXVHZUGIFAYNP-CMDGGOBGSA-N	0	0	192.283	2.980	1	30		AFEFRN
CCON=CNc1ccccc1CC	103184672	171146237	/nfs/dbraw/zinc/14/62/37/171146237.db2.gz	GLRAJQMWWCTYJS-UHFFFAOYSA-N	0	0	192.262	2.641	1	30		AFEFRN
CCON=CNc1cc(C)cc(C)c1	103183506	171146308	/nfs/dbraw/zinc/14/63/08/171146308.db2.gz	LBAHOEKRKTVXME-UHFFFAOYSA-N	0	0	192.262	2.695	1	30		AFEFRN
CCON=CNc1cccc(CC)c1	103184675	171146552	/nfs/dbraw/zinc/14/65/52/171146552.db2.gz	DARBMMDPQJDGOA-UHFFFAOYSA-N	0	0	192.262	2.641	1	30		AFEFRN
CCON=CNc1c(C)cccc1C	103184695	171146570	/nfs/dbraw/zinc/14/65/70/171146570.db2.gz	RNHMEYUGQJIYSO-UHFFFAOYSA-N	0	0	192.262	2.695	1	30		AFEFRN
c1cncc(CN=C2CCCCC2)c1	103286398	171147039	/nfs/dbraw/zinc/14/70/39/171147039.db2.gz	ZDOBALRUDAVRPF-UHFFFAOYSA-N	0	0	188.274	2.987	1	30		AFEFRN
CCCCCCCC(O)=C(C)C=O	103276052	171147380	/nfs/dbraw/zinc/14/73/80/171147380.db2.gz	FCOUALLADDAEGO-SNVBAGLBSA-N	0	0	184.279	2.751	1	30		AFEFRN
CCCCCCCC(O)=C(C)C=O	103276050	171147457	/nfs/dbraw/zinc/14/74/57/171147457.db2.gz	FCOUALLADDAEGO-JTQLQIEISA-N	0	0	184.279	2.751	1	30		AFEFRN
C=C(C)[C@@H]1CC(=O)c2ccccc2O1	40845068	171189780	/nfs/dbraw/zinc/18/97/80/171189780.db2.gz	PRXBIIVVUZSIEM-LBPRGKRZSA-N	0	0	188.226	2.597	1	30		AFEFRN
CC#CCCC[C@@]1(C)CCNC1=S	5940564	171205479	/nfs/dbraw/zinc/20/54/79/171205479.db2.gz	VXFFMFGSPFOWSE-NSHDSACASA-N	0	0	195.331	2.507	1	30		AFEFRN
CC#CCCC[C@]1(C)CCNC1=S	17224328	171211666	/nfs/dbraw/zinc/21/16/66/171211666.db2.gz	VXFFMFGSPFOWSE-LLVKDONJSA-N	0	0	195.331	2.507	1	30		AFEFRN
C#CCOCC1=CC[C@@H](C(=C)C)CC1	28824364	171212010	/nfs/dbraw/zinc/21/20/10/171212010.db2.gz	LFWWAJSXFMTIOY-CYBMUJFWSA-N	0	0	190.286	2.939	1	30		AFEFRN
C/C=C/C#CC#Cc1cccs1	15272547	171215850	/nfs/dbraw/zinc/21/58/50/171215850.db2.gz	VDPJXBAVKXXKLA-NSCUHMNNSA-N	0	0	172.252	2.679	1	30		AFEFRN
CCC#Cc1cc2ccccc2c(=O)o1	13380595	171222476	/nfs/dbraw/zinc/22/24/76/171222476.db2.gz	HXCUAJOYXLPFND-UHFFFAOYSA-N	0	0	198.221	2.555	1	30		AFEFRN
C=C[C@@]1(C)CC=CC(C)(C)O1	205078633	171226672	/nfs/dbraw/zinc/22/66/72/171226672.db2.gz	XFDJWESOIHLOCV-JTQLQIEISA-N	0	0	152.237	2.686	1	30		AFEFRN
C=C1C=C[C@@]2(C(C)C)C[C@@H]12	111354705	290675341	/nfs/dbraw/zinc/67/53/41/290675341.db2.gz	LBVRQJWOZIMWNY-UWVGGRQHSA-N	0	0	134.222	2.775	1	30	biogenic	AFEFRN
C=C1C=C[C@]2(C(C)C)C[C@H]12	111354699	290675916	/nfs/dbraw/zinc/67/59/16/290675916.db2.gz	LBVRQJWOZIMWNY-NXEZZACHSA-N	0	0	134.222	2.775	1	30	biogenic	AFEFRN
C=C(C)c1ccc(C)c(OC(C)=O)c1	33830693	290744196	/nfs/dbraw/zinc/74/41/96/290744196.db2.gz	JEMDMEFENONBQG-UHFFFAOYSA-N	0	0	190.242	2.953	1	30	biogenic,in-vitro	AFEFRN
C=C(C)[C@H]1CC=C(OC(C)=O)CC1	34361101	290744206	/nfs/dbraw/zinc/74/42/06/290744206.db2.gz	VTPBMYRJTNVWKA-JTQLQIEISA-N	0	0	180.247	2.810	1	30	biogenic,in-vitro	AFEFRN
C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]1C2(C)C	38283442	290744737	/nfs/dbraw/zinc/74/47/37/290744737.db2.gz	NSUMZFLFAJHUFQ-AXFHLTTASA-N	0	0	194.274	2.540	1	30	biogenic,in-vitro	AFEFRN
C=C1CC[C@H]2C[C@H]2[C@H]2[C@H]1CC[C@]2(C)O	85648168	290744738	/nfs/dbraw/zinc/74/47/38/290744738.db2.gz	GQRGXESWLIFSLM-YYHQMBLXSA-N	0	0	192.302	2.750	1	30	biogenic,in-vitro	AFEFRN
C=C/C=C/C=C\C#CC#C/C=C/C	95919121	290744740	/nfs/dbraw/zinc/74/47/40/290744740.db2.gz	ASVIELUINMCNMW-HZBLWPETSA-N	0	0	168.239	2.868	1	30	biogenic,in-vitro	AFEFRN
C=C1CCC(C(C)=O)CC1	103583425	290744741	/nfs/dbraw/zinc/74/47/41/290744741.db2.gz	GXISSVAFDQXHEJ-UHFFFAOYSA-N	0	0	138.210	2.805	1	30	biogenic,in-vitro	AFEFRN
C=C/C=C\C=C\C#CC#C/C=C/C	95919122	290744742	/nfs/dbraw/zinc/74/47/42/290744742.db2.gz	ASVIELUINMCNMW-GIDTTZPASA-N	0	0	168.239	2.868	1	30	biogenic,in-vitro	AFEFRN
C=C1[C@@H](OC(C)=O)C[C@]2(C(C)C)C[C@H]12	33950785	290744957	/nfs/dbraw/zinc/74/49/57/290744957.db2.gz	PBWRFXQNNGSAQG-WOPDTQHZSA-N	0	0	194.274	2.540	1	30	biogenic,in-vitro	AFEFRN
C=C1[C@H]2CC[C@](C=O)(C2)C1(C)C	59389574	290744966	/nfs/dbraw/zinc/74/49/66/290744966.db2.gz	PAZPDTUSFWRVRN-GXSJLCMTSA-N	0	0	164.248	2.568	1	30	biogenic,in-vitro	AFEFRN
C=C1[C@H]2CC[C@H]([C@@H]2OC)C1(C)C	85546655	290744977	/nfs/dbraw/zinc/74/49/77/290744977.db2.gz	QTEGODAIQGBLOX-OPRDCNLKSA-N	0	0	166.264	2.624	1	30	biogenic,in-vitro	AFEFRN
C=CC#CC#Cc1ccc(C#CC)s1	5158120	290745307	/nfs/dbraw/zinc/74/53/07/290745307.db2.gz	CHXZRHMQQRUVHF-UHFFFAOYSA-N	0	0	196.274	2.660	1	30	biogenic,in-vitro	AFEFRN
CC#C/C=C/Cc1ccccc1	70454053	290745321	/nfs/dbraw/zinc/74/53/21/290745321.db2.gz	BPJPNLTYUMFGGB-GQCTYLIASA-N	0	0	156.228	2.809	1	30	biogenic,in-vitro	AFEFRN
CC(C)=CC/C=C(\C)[C@@H]1CO1	85644729	290745887	/nfs/dbraw/zinc/74/58/87/290745887.db2.gz	GLEPJRFHEYDFQK-ZKXNXJMVSA-N	0	0	152.237	2.688	1	30	biogenic,in-vitro	AFEFRN