smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Fc1ccc(/N=C/c2ccccc2)cc1	ZINC000000067272	169081506	/nfs/dbraw/zinc/08/15/06/169081506.db2.gz	OEJZOCTWYUFFNN-XNTDXEJSSA-N	0	0	199.228	3.576	50	30		AHEARN
Cc1ccc(/N=C/c2ccco2)c(C)c1	ZINC000000272702	342932342	/nfs/dbraw/zinc/93/23/42/342932342.db2.gz	MXUPSWITNAWTCS-NTEUORMPSA-N	0	0	199.253	3.647	50	30		AHEARN
Cc1ccc(/C=N/c2ccc(C)cc2)o1	ZINC000000298289	342933313	/nfs/dbraw/zinc/93/33/13/342933313.db2.gz	FMZVUQPKTKKTTJ-NTEUORMPSA-N	0	0	199.253	3.647	50	30		AHEARN
Cc1ccc(/N=C/c2ccco2)cc1C	ZINC000000571077	342941195	/nfs/dbraw/zinc/94/11/95/342941195.db2.gz	JWXSWNDGBLIFDE-NTEUORMPSA-N	0	0	199.253	3.647	50	30		AHEARN
CC(C)Cc1ccc([C@@H](C)C#N)cc1	ZINC000000968182	342942483	/nfs/dbraw/zinc/94/24/83/342942483.db2.gz	PKQKHWNHCKNYSW-NSHDSACASA-N	0	0	187.286	3.512	50	30	in-vitro	AHEARN
CC(C)Cc1ccc([C@H](C)C#N)cc1	ZINC000000968183	351283444	/nfs/dbraw/zinc/28/34/44/351283444.db2.gz	PKQKHWNHCKNYSW-LLVKDONJSA-N	0	0	187.286	3.512	50	30	in-vitro	AHEARN
Cc1ccc(/C=N/c2ccccc2)cc1	ZINC000001105050	342943516	/nfs/dbraw/zinc/94/35/16/342943516.db2.gz	PCICJNSIYHONRK-RVDMUPIBSA-N	0	0	195.265	3.746	50	30		AHEARN
Cc1ccc(-c2ccccc2C#N)cc1	ZINC000001256886	342944098	/nfs/dbraw/zinc/94/40/98/342944098.db2.gz	ZGQVZLSNEBEHFN-UHFFFAOYSA-N	0	0	193.249	3.534	50	30		AHEARN
Cc1ccccc1-c1ccc(C#N)cc1	ZINC000001257545	342944085	/nfs/dbraw/zinc/94/40/85/342944085.db2.gz	NTJHRYFSZWZHPG-UHFFFAOYSA-N	0	0	193.249	3.534	50	30		AHEARN
Cc1ccc(-c2ccc(C#N)cc2)cc1	ZINC000001257868	342944041	/nfs/dbraw/zinc/94/40/41/342944041.db2.gz	QIBWMVSMTSYUSK-UHFFFAOYSA-N	0	0	193.249	3.534	50	30		AHEARN
Cc1ccc(-c2cccc(C#N)c2)cc1	ZINC000001259401	168793831	/nfs/dbraw/zinc/79/38/31/168793831.db2.gz	IDJXCGMHZMGQRV-UHFFFAOYSA-N	0	0	193.249	3.534	50	30		AHEARN
CCCCCCCCCC(C)=O	ZINC000001529305	170997847	/nfs/dbraw/zinc/99/78/47/170997847.db2.gz	KYWIYKKSMDLRDC-UHFFFAOYSA-N	0	0	170.296	3.716	50	30	endogenous,in-man	AHEARN
CCCCCCCCCCCCO	ZINC000001529403	342946568	/nfs/dbraw/zinc/94/65/68/342946568.db2.gz	LQZZUXJYWNFBMV-UHFFFAOYSA-N	0	0	186.339	3.900	50	30	endogenous,in-man	AHEARN
N#C[C@H](c1ccccc1)C1CCCCC1	ZINC000001555564	207350319	/nfs/dbraw/zinc/35/03/19/207350319.db2.gz	IZSWBXTYTALSOZ-CQSZACIVSA-N	0	0	199.297	3.874	50	30		AHEARN
C1CCCCC[C@H]2O[C@@H]2CCCC1	ZINC000001557099	166089565	/nfs/dbraw/zinc/08/95/65/166089565.db2.gz	VLJLXEKIAALSJE-VXGBXAGGSA-N	0	0	182.307	3.668	50	30		AHEARN
C1CCCCC[C@@H]2O[C@@H]2CCCC1	ZINC000001557100	166090094	/nfs/dbraw/zinc/09/00/94/166090094.db2.gz	VLJLXEKIAALSJE-TXEJJXNPSA-N	0	0	182.307	3.668	50	30		AHEARN
C1CCCCC[C@@H]2O[C@H]2CCCC1	ZINC000001557102	166089905	/nfs/dbraw/zinc/08/99/05/166089905.db2.gz	VLJLXEKIAALSJE-RYUDHWBXSA-N	0	0	182.307	3.668	50	30		AHEARN
CCCCCCCc1cc[nH]c1	ZINC000001561729	342947516	/nfs/dbraw/zinc/94/75/16/342947516.db2.gz	OVBAZQHUSHSARW-UHFFFAOYSA-N	0	0	165.280	3.528	50	30		AHEARN
C#CCCCCCCCCC	ZINC000001562201	166016050	/nfs/dbraw/zinc/01/60/50/166016050.db2.gz	YVSFLVNWJIEJRV-UHFFFAOYSA-N	0	0	152.281	3.760	50	30	in-vitro	AHEARN
CCCCCCCC(=O)C(C)C	ZINC000001577326	171207516	/nfs/dbraw/zinc/20/75/16/171207516.db2.gz	HJSFZKMTFMWEAQ-UHFFFAOYSA-N	0	0	170.296	3.572	50	30		AHEARN
CCCCCCCCC(=O)C(C)C	ZINC000001577329	171162832	/nfs/dbraw/zinc/16/28/32/171162832.db2.gz	GFUKRKCQQBTCNT-UHFFFAOYSA-N	0	0	184.323	3.962	50	30		AHEARN
O=C1C=C2C[C@H](C1)CCCCCCC2	ZINC000001584175	169366867	/nfs/dbraw/zinc/36/68/67/169366867.db2.gz	RXVUBPIPKJMTSR-GFCCVEGCSA-N	0	0	192.302	3.636	50	30		AHEARN
CCCCCCCCCCC=O	ZINC000001595727	574411262	/nfs/dbraw/zinc/41/12/62/574411262.db2.gz	KMPQYAYAQWNLME-UHFFFAOYSA-N	0	0	170.296	3.716	50	30	endogenous,in-man	AHEARN
CCCCCCCCCCCO	ZINC000001596062	342950482	/nfs/dbraw/zinc/95/04/82/342950482.db2.gz	KJIOQYGWTQBHNH-UHFFFAOYSA-N	0	0	172.312	3.510	50	30	endogenous,in-man	AHEARN
C=C[C@H](C)CCCC(C)C	ZINC000001601393	166217911	/nfs/dbraw/zinc/21/79/11/166217911.db2.gz	KSXTZYRIJKDCEA-JTQLQIEISA-N	0	0	140.270	3.635	50	30		AHEARN
CCCCCCCCC(=O)CC	ZINC000001605988	171215047	/nfs/dbraw/zinc/21/50/47/171215047.db2.gz	YNMZZHPSYMOGCI-UHFFFAOYSA-N	0	0	170.296	3.716	50	30		AHEARN
CCCCCCCC[C@H](O)CCC	ZINC000001605991	342951705	/nfs/dbraw/zinc/95/17/05/342951705.db2.gz	ZGSIAHIBHSEKPB-GFCCVEGCSA-N	0	0	186.339	3.898	50	30		AHEARN
CCCCCCCC[C@H](O)CC	ZINC000001606028	342951651	/nfs/dbraw/zinc/95/16/51/342951651.db2.gz	HCARCYFXWDRVBZ-LLVKDONJSA-N	0	0	172.312	3.508	50	30		AHEARN
CCCCCCC[C@H](O)CCC	ZINC000001606029	342951572	/nfs/dbraw/zinc/95/15/72/342951572.db2.gz	FNORHVDKJWGANC-LLVKDONJSA-N	0	0	172.312	3.508	50	30		AHEARN
CCCCCCCC(=O)CCC	ZINC000001606033	171215351	/nfs/dbraw/zinc/21/53/51/171215351.db2.gz	NBSLHMOSERBUOV-UHFFFAOYSA-N	0	0	170.296	3.716	50	30		AHEARN
C=C(C)c1ccc(C(C)C)cc1	ZINC000001609496	166132535	/nfs/dbraw/zinc/13/25/35/166132535.db2.gz	XMCNZCCURGYSDQ-UHFFFAOYSA-N	0	0	160.260	3.843	50	30		AHEARN
CCC[C@@H](C)[C@@H](C#N)c1ccccc1	ZINC000001649082	167036481	/nfs/dbraw/zinc/03/64/81/167036481.db2.gz	ZRGXBDHLUXOPLP-DGCLKSJQSA-N	0	0	187.286	3.730	50	30		AHEARN
CCC[C@H](C)[C@@H](C#N)c1ccccc1	ZINC000001649083	167072384	/nfs/dbraw/zinc/07/23/84/167072384.db2.gz	ZRGXBDHLUXOPLP-WCQYABFASA-N	0	0	187.286	3.730	50	30		AHEARN
CCC[C@@H](C)[C@H](C#N)c1ccccc1	ZINC000001649084	167039951	/nfs/dbraw/zinc/03/99/51/167039951.db2.gz	ZRGXBDHLUXOPLP-YPMHNXCESA-N	0	0	187.286	3.730	50	30		AHEARN
CCC[C@H](C)[C@H](C#N)c1ccccc1	ZINC000001649085	167074402	/nfs/dbraw/zinc/07/44/02/167074402.db2.gz	ZRGXBDHLUXOPLP-AAEUAGOBSA-N	0	0	187.286	3.730	50	30		AHEARN
CC(C)(C#N)CCCCC(C)(C)C#N	ZINC000001654107	166337675	/nfs/dbraw/zinc/33/76/75/166337675.db2.gz	MZLDHJUKJGFOQQ-UHFFFAOYSA-N	0	0	192.306	3.646	50	30		AHEARN
C=COC(=O)CCCCCCCCC	ZINC000001665025	166210314	/nfs/dbraw/zinc/21/03/14/166210314.db2.gz	CMDXMIHZUJPRHG-UHFFFAOYSA-N	0	0	198.306	3.814	50	30		AHEARN
CCCCCCCCC[C@H](C)C=O	ZINC000001677793	574411383	/nfs/dbraw/zinc/41/13/83/574411383.db2.gz	NFAVNWJJYQAGNB-LBPRGKRZSA-N	0	0	184.323	3.962	50	30	endogenous,in-man	AHEARN
C=CCCCCCCC=C	ZINC000001680048	171000328	/nfs/dbraw/zinc/00/03/28/171000328.db2.gz	NLDGJRWPPOSWLC-UHFFFAOYSA-N	0	0	138.254	3.699	50	30		AHEARN
N#CCCCCCCCCCCC#N	ZINC000001689824	171215303	/nfs/dbraw/zinc/21/53/03/171215303.db2.gz	AVQYXBDAZWIFTO-UHFFFAOYSA-N	0	0	192.306	3.935	50	30		AHEARN
CCCCCCCC(=O)CC(C)C	ZINC000001690313	171000826	/nfs/dbraw/zinc/00/08/26/171000826.db2.gz	IEBAJFDSHJYDCK-UHFFFAOYSA-N	0	0	184.323	3.962	50	30		AHEARN
C=CCCCCCCCC	ZINC000001691021	171000745	/nfs/dbraw/zinc/00/07/45/171000745.db2.gz	AFFLGGQVNFXPEV-UHFFFAOYSA-N	0	0	140.270	3.923	50	30	biogenic,in-vitro	AHEARN
CCCCCCCCSCCC#N	ZINC000001691447	166851483	/nfs/dbraw/zinc/85/14/83/166851483.db2.gz	JBJSMCQYMGAWDZ-UHFFFAOYSA-N	0	0	199.363	3.994	50	30		AHEARN
N#CCCCCCCCCCC#N	ZINC000001691586	171000808	/nfs/dbraw/zinc/00/08/08/171000808.db2.gz	ISIQQQYKUPBYSL-UHFFFAOYSA-N	0	0	178.279	3.544	50	30		AHEARN
CCCCCCCCCC#N	ZINC000001693268	171000878	/nfs/dbraw/zinc/00/08/78/171000878.db2.gz	HBZDPWBWBJMYRY-UHFFFAOYSA-N	0	0	153.269	3.651	50	30		AHEARN
CCCCCCCCC	ZINC000001698517	342959990	/nfs/dbraw/zinc/95/99/90/342959990.db2.gz	BKIMMITUMNQMOS-UHFFFAOYSA-N	0	0	128.259	3.757	50	30	endogenous,in-man	AHEARN
C=CCCCCCCC	ZINC000001699425	351296063	/nfs/dbraw/zinc/29/60/63/351296063.db2.gz	JRZJOMJEPLMPRA-UHFFFAOYSA-N	0	0	126.243	3.533	50	30	endogenous,in-man	AHEARN
C=C(Cl)CSc1ccccc1	ZINC000001704971	166135481	/nfs/dbraw/zinc/13/54/81/166135481.db2.gz	ZPOIVATUXSSJNP-UHFFFAOYSA-N	0	0	184.691	3.531	50	30		AHEARN
C=C(C)CCCCCC	ZINC000001713446	166116706	/nfs/dbraw/zinc/11/67/06/166116706.db2.gz	FBEDQPGLIKZGIN-UHFFFAOYSA-N	0	0	126.243	3.533	50	30		AHEARN
C=C[C@@H]1CC[C@@H](C=C)[C@H](C=C)C1	ZINC000001718851	166214705	/nfs/dbraw/zinc/21/47/05/166214705.db2.gz	KTRQRAQRHBLCSQ-IJLUTSLNSA-N	0	0	162.276	3.577	50	30		AHEARN
CCCCCCC[C@@H]1CCCC1=O	ZINC000001718852	342962243	/nfs/dbraw/zinc/96/22/43/342962243.db2.gz	PJXHBTZLHITWFX-LLVKDONJSA-N	0	0	182.307	3.716	50	30		AHEARN
C=CCCCCC(=O)c1ccccc1	ZINC000001725002	171162978	/nfs/dbraw/zinc/16/29/78/171162978.db2.gz	FOBPTHDRBJQLJG-UHFFFAOYSA-N	0	0	188.270	3.616	50	30		AHEARN
C=C(C)c1ccc(C(=C)C)cc1	ZINC000001736677	166133355	/nfs/dbraw/zinc/13/33/55/166133355.db2.gz	ZENYUPUKNXGVDY-UHFFFAOYSA-N	0	0	158.244	3.753	50	30		AHEARN
CCCCCCCCCC[C@@H](C)O	ZINC000001760824	171215297	/nfs/dbraw/zinc/21/52/97/171215297.db2.gz	XSWSEQPWKOWORN-GFCCVEGCSA-N	0	0	186.339	3.898	50	30		AHEARN
C=CCC[C@@H](C)c1ccccc1	ZINC000001769509	166170841	/nfs/dbraw/zinc/17/08/41/166170841.db2.gz	QWWLPMZYNVWOHQ-LLVKDONJSA-N	0	0	160.260	3.756	50	30		AHEARN
CCCCCCCCC[C@@H](C)C=O	ZINC000001851025	574411645	/nfs/dbraw/zinc/41/16/45/574411645.db2.gz	NFAVNWJJYQAGNB-GFCCVEGCSA-N	0	0	184.323	3.962	50	30	endogenous,in-man	AHEARN
CCCCCCCCCC[C@H]1CO1	ZINC000001866988	342965661	/nfs/dbraw/zinc/96/56/61/342965661.db2.gz	MPGABYXKKCLIRW-LBPRGKRZSA-N	0	0	184.323	3.916	50	30		AHEARN
Cc1ccc(C2(C#N)CCCCC2)cc1	ZINC000001873123	342965444	/nfs/dbraw/zinc/96/54/44/342965444.db2.gz	JFUXEEYLCATFIB-UHFFFAOYSA-N	0	0	199.297	3.721	50	30		AHEARN
CCCCCCC[C@@H]1CCCC[C@H]1O	ZINC000001894375	166851586	/nfs/dbraw/zinc/85/15/86/166851586.db2.gz	KTSGYYQWXHRWGV-CHWSQXEVSA-N	0	0	198.350	3.898	50	30		AHEARN
CCCCCCC[C@H]1CCCC[C@@H]1O	ZINC000001894378	342965389	/nfs/dbraw/zinc/96/53/89/342965389.db2.gz	KTSGYYQWXHRWGV-STQMWFEESA-N	0	0	198.350	3.898	50	30		AHEARN
CCCCCCC[C@@H]1CCCC[C@@H]1O	ZINC000001894380	166851000	/nfs/dbraw/zinc/85/10/00/166851000.db2.gz	KTSGYYQWXHRWGV-OLZOCXBDSA-N	0	0	198.350	3.898	50	30		AHEARN
CCCCCCCc1ccc(O)cc1	ZINC000002012798	166850965	/nfs/dbraw/zinc/85/09/65/166850965.db2.gz	KNDDEFBFJLKPFE-UHFFFAOYSA-N	0	0	192.302	3.905	50	30	in-vivo	AHEARN
CCCCCCCC[C@@H](O)CCC	ZINC000002015868	342966931	/nfs/dbraw/zinc/96/69/31/342966931.db2.gz	ZGSIAHIBHSEKPB-LBPRGKRZSA-N	0	0	186.339	3.898	50	30		AHEARN
CCCCCCCCCC[C@H](C)O	ZINC000002023839	171214858	/nfs/dbraw/zinc/21/48/58/171214858.db2.gz	XSWSEQPWKOWORN-LBPRGKRZSA-N	0	0	186.339	3.898	50	30		AHEARN
C=CCC[C@H](C)c1ccccc1	ZINC000002031990	166170635	/nfs/dbraw/zinc/17/06/35/166170635.db2.gz	QWWLPMZYNVWOHQ-NSHDSACASA-N	0	0	160.260	3.756	50	30		AHEARN
CCCCCCCCCC[C@@H]1CO1	ZINC000002035763	342967931	/nfs/dbraw/zinc/96/79/31/342967931.db2.gz	MPGABYXKKCLIRW-GFCCVEGCSA-N	0	0	184.323	3.916	50	30		AHEARN
C=CCc1cccc2ccccc21	ZINC000002036107	166208579	/nfs/dbraw/zinc/20/85/79/166208579.db2.gz	RJFCFNWLPJRCLR-UHFFFAOYSA-N	0	0	168.239	3.568	50	30		AHEARN
C=C[C@@H](C)CCCC(C)C	ZINC000002037487	166213102	/nfs/dbraw/zinc/21/31/02/166213102.db2.gz	KSXTZYRIJKDCEA-SNVBAGLBSA-N	0	0	140.270	3.635	50	30		AHEARN
C=C[C@@H](C)CCC=C(C)C	ZINC000002038291	166213144	/nfs/dbraw/zinc/21/31/44/166213144.db2.gz	FUDNBFMOXDUIIE-SNVBAGLBSA-N	0	0	138.254	3.555	50	30		AHEARN
C=C[C@H](C)CCC=C(C)C	ZINC000002038292	166217732	/nfs/dbraw/zinc/21/77/32/166217732.db2.gz	FUDNBFMOXDUIIE-JTQLQIEISA-N	0	0	138.254	3.555	50	30		AHEARN
CCCCCCCCC[C@@H](C)O	ZINC000002039358	574411757	/nfs/dbraw/zinc/41/17/57/574411757.db2.gz	XMUJIPOFTAHSOK-LLVKDONJSA-N	0	0	172.312	3.508	50	30	endogenous,in-man	AHEARN
CCCCCCCCC[C@H](C)O	ZINC000002039359	574411748	/nfs/dbraw/zinc/41/17/48/574411748.db2.gz	XMUJIPOFTAHSOK-NSHDSACASA-N	0	0	172.312	3.508	50	30	endogenous,in-man	AHEARN
CCCCCCCCCF	ZINC000002040563	171004291	/nfs/dbraw/zinc/00/42/91/171004291.db2.gz	ITPAUTYYXIENLO-UHFFFAOYSA-N	0	0	146.249	3.707	50	30		AHEARN
CCCCCCC[C@H]1CCCC1=O	ZINC000002040994	342969118	/nfs/dbraw/zinc/96/91/18/342969118.db2.gz	PJXHBTZLHITWFX-NSHDSACASA-N	0	0	182.307	3.716	50	30		AHEARN
CCCCCCC[C@H](O)C1CCCC1	ZINC000002077767	342969712	/nfs/dbraw/zinc/96/97/12/342969712.db2.gz	CORUNLCJGNBWGC-ZDUSSCGKSA-N	0	0	198.350	3.898	50	30		AHEARN
CCCCCCC[C@@H](O)C1CCCC1	ZINC000002077769	166850885	/nfs/dbraw/zinc/85/08/85/166850885.db2.gz	CORUNLCJGNBWGC-CYBMUJFWSA-N	0	0	198.350	3.898	50	30		AHEARN
CC(C)=CCC/C(C)=C/C=C/C(C)=O	ZINC000002101359	171004624	/nfs/dbraw/zinc/00/46/24/171004624.db2.gz	JXJIQCXXJGRKRJ-KOOBJXAQSA-N	0	0	192.302	3.824	50	30	endogenous,in-man	AHEARN
CC(C)=CCC(C)(C)/C=C/C(C)=O	ZINC000002106149	171161580	/nfs/dbraw/zinc/16/15/80/171161580.db2.gz	DGGSFVWCYRBAHV-VQHVLOKHSA-N	0	0	180.291	3.514	50	30		AHEARN
C=C(C)[C@H]1CCC(C)=C1CCC(C)=O	ZINC000002106662	166129930	/nfs/dbraw/zinc/12/99/30/166129930.db2.gz	DMGPXLFAXQJGKK-GFCCVEGCSA-N	0	0	192.302	3.658	50	30		AHEARN
C=C(C)[C@@H]1CCC(C)=C1CCC(C)=O	ZINC000002106663	171220895	/nfs/dbraw/zinc/22/08/95/171220895.db2.gz	DMGPXLFAXQJGKK-LBPRGKRZSA-N	0	0	192.302	3.658	50	30		AHEARN
N#C[C@@H](c1ccccc1)C1CCCCC1	ZINC000002162302	171005077	/nfs/dbraw/zinc/00/50/77/171005077.db2.gz	IZSWBXTYTALSOZ-AWEZNQCLSA-N	0	0	199.297	3.874	50	30		AHEARN
Cc1cc(C)cc(/N=C/c2ccco2)c1	ZINC000002163870	342970157	/nfs/dbraw/zinc/97/01/57/342970157.db2.gz	FEMFRPXZYKXVQY-NTEUORMPSA-N	0	0	199.253	3.647	50	30		AHEARN
C=C(C)c1ccc2cc(OC)ccc2c1	ZINC000002164029	166132648	/nfs/dbraw/zinc/13/26/48/166132648.db2.gz	RQCAOSNEXWLSCC-UHFFFAOYSA-N	0	0	198.265	3.882	50	30		AHEARN
CCCCCCCc1ccc(N)cc1	ZINC000002166827	166850057	/nfs/dbraw/zinc/85/00/57/166850057.db2.gz	BNEWZYZRLNNWNR-UHFFFAOYSA-N	0	0	191.318	3.782	50	30		AHEARN
C=C(C)CSc1ccccc1C	ZINC000002167510	166126427	/nfs/dbraw/zinc/12/64/27/166126427.db2.gz	WYFUEFDXMJETLM-UHFFFAOYSA-N	0	0	178.300	3.663	50	30		AHEARN
CCCCCCCCSC	ZINC000002168407	166850272	/nfs/dbraw/zinc/85/02/72/166850272.db2.gz	AHCJTMBRROLNHV-UHFFFAOYSA-N	0	0	160.326	3.710	50	30		AHEARN
CCCCCCCCc1ccncc1	ZINC000002170159	342970868	/nfs/dbraw/zinc/97/08/68/342970868.db2.gz	IJVGJECZAOTXGV-UHFFFAOYSA-N	0	0	191.318	3.985	50	30		AHEARN
C=C(C)CCCCCCC	ZINC000002243020	166116098	/nfs/dbraw/zinc/11/60/98/166116098.db2.gz	YLZQHQUVNZVGOK-UHFFFAOYSA-N	0	0	140.270	3.923	50	30		AHEARN
C=C(Cl)CCc1ccccc1C	ZINC000002245296	166136698	/nfs/dbraw/zinc/13/66/98/166136698.db2.gz	RLTFPRKDIWUPGI-UHFFFAOYSA-N	0	0	180.678	3.680	50	30		AHEARN
C=C(C)CCc1ccccc1C	ZINC000002245300	166117119	/nfs/dbraw/zinc/11/71/19/166117119.db2.gz	SOASYFLYKZHCCT-UHFFFAOYSA-N	0	0	160.260	3.504	50	30		AHEARN
C=C(Cl)CCc1cccc(C)c1	ZINC000002245304	166135497	/nfs/dbraw/zinc/13/54/97/166135497.db2.gz	JLBNONHIMLZSJM-UHFFFAOYSA-N	0	0	180.678	3.680	50	30		AHEARN
C=C(C)CCc1cccc(C)c1	ZINC000002245309	166116776	/nfs/dbraw/zinc/11/67/76/166116776.db2.gz	OBGGAXIMGRZTTL-UHFFFAOYSA-N	0	0	160.260	3.504	50	30		AHEARN
C=C(Cl)CCc1ccc(C)cc1	ZINC000002245312	166135671	/nfs/dbraw/zinc/13/56/71/166135671.db2.gz	HEVGJUZMZMLKKF-UHFFFAOYSA-N	0	0	180.678	3.680	50	30		AHEARN
C=C(C)CCc1ccc(C)cc1	ZINC000002245320	166117536	/nfs/dbraw/zinc/11/75/36/166117536.db2.gz	FOGLZKCYAMSSOE-UHFFFAOYSA-N	0	0	160.260	3.504	50	30		AHEARN
N#CCCC12CC3CC(CC(C3)C1)C2	ZINC000002387474	171005545	/nfs/dbraw/zinc/00/55/45/171005545.db2.gz	OFVQKRSFAJZMKT-UHFFFAOYSA-N	0	0	189.302	3.507	50	30		AHEARN
C#C[C@](C)(O)CCCCCCCCC	ZINC000002390318	166039493	/nfs/dbraw/zinc/03/94/93/166039493.db2.gz	INASARODRJUTTN-ZDUSSCGKSA-N	0	0	196.334	3.511	50	30		AHEARN
CC(C)CCC#CCCC(C)C	ZINC000002390345	166435061	/nfs/dbraw/zinc/43/50/61/166435061.db2.gz	RCFYJIGZQAOTFV-UHFFFAOYSA-N	0	0	166.308	3.862	50	30		AHEARN
C=C[C@@](C)(CCC=C(C)C)OCC	ZINC000002508184	375286636	/nfs/dbraw/zinc/28/66/36/375286636.db2.gz	GSFBRCUXDDCNKV-LBPRGKRZSA-N	0	0	182.307	3.714	50	30		AHEARN
C#Cc1ccc(CCCCCC)cc1	ZINC000002555805	166041795	/nfs/dbraw/zinc/04/17/95/166041795.db2.gz	NFPDFDTYANKKIU-UHFFFAOYSA-N	0	0	186.298	3.791	50	30		AHEARN
CCCCCCCCn1cccc1	ZINC000002556847	166850277	/nfs/dbraw/zinc/85/02/77/166850277.db2.gz	AXCMRJJCPRARIT-UHFFFAOYSA-N	0	0	179.307	3.849	50	30		AHEARN
CCCCCCCCc1cc[nH]c1	ZINC000002556848	342976127	/nfs/dbraw/zinc/97/61/27/342976127.db2.gz	WFHVTZRAIPYMMO-UHFFFAOYSA-N	0	0	179.307	3.918	50	30		AHEARN
C=C(C)c1ccc2ccccc2c1	ZINC000002556864	166131359	/nfs/dbraw/zinc/13/13/59/166131359.db2.gz	ANCUXNXTHQXICN-UHFFFAOYSA-N	0	0	168.239	3.873	50	30		AHEARN
C[C@H](CC[C@H](C)C=O)CC(C)(C)C	ZINC000002561336	342976998	/nfs/dbraw/zinc/97/69/98/342976998.db2.gz	HZAYXCABCQOHLC-MNOVXSKESA-N	0	0	184.323	3.674	50	30		AHEARN
C=C(Br)CCCCCC	ZINC000002567433	171154485	/nfs/dbraw/zinc/15/44/85/171154485.db2.gz	NLKXPBFMZLDRSX-UHFFFAOYSA-N	0	0	191.112	3.865	50	30		AHEARN
C=C(Cl)CCCCCC	ZINC000002567439	166137923	/nfs/dbraw/zinc/13/79/23/166137923.db2.gz	YREXOLHXOCLFHQ-UHFFFAOYSA-N	0	0	146.661	3.709	50	30		AHEARN
C=C(Cl)Cc1ccccc1Cl	ZINC000002567465	166140385	/nfs/dbraw/zinc/14/03/85/166140385.db2.gz	DZRCJACLQNFFNG-UHFFFAOYSA-N	0	0	187.069	3.635	50	30		AHEARN
C=C(Cl)Cc1cccc(Cl)c1	ZINC000002567466	166138810	/nfs/dbraw/zinc/13/88/10/166138810.db2.gz	HVCGFGCJDDMLBY-UHFFFAOYSA-N	0	0	187.069	3.635	50	30		AHEARN
C=C(Cl)Cc1ccc(Cl)cc1	ZINC000002567467	166139024	/nfs/dbraw/zinc/13/90/24/166139024.db2.gz	GHWBFROBBQCJBM-UHFFFAOYSA-N	0	0	187.069	3.635	50	30		AHEARN
C=C(C)CCc1ccccc1Cl	ZINC000002567476	166117314	/nfs/dbraw/zinc/11/73/14/166117314.db2.gz	BSLJYXGPQJGJCL-UHFFFAOYSA-N	0	0	180.678	3.849	50	30		AHEARN
C=C(C)CCc1cccc(Cl)c1	ZINC000002567477	166116960	/nfs/dbraw/zinc/11/69/60/166116960.db2.gz	NNUWHKZHDXKRMU-UHFFFAOYSA-N	0	0	180.678	3.849	50	30		AHEARN
C=C(C)CCc1ccc(Cl)cc1	ZINC000002567478	166116296	/nfs/dbraw/zinc/11/62/96/166116296.db2.gz	QJVNDXUSHNMCPF-UHFFFAOYSA-N	0	0	180.678	3.849	50	30		AHEARN
C=C(C)c1cccc(C(=C)C)c1	ZINC000002568005	166131948	/nfs/dbraw/zinc/13/19/48/166131948.db2.gz	IBVPVTPPYGGAEL-UHFFFAOYSA-N	0	0	158.244	3.753	50	30		AHEARN
CCCCCCCC[C@@H](O)CC	ZINC000002570021	342977578	/nfs/dbraw/zinc/97/75/78/342977578.db2.gz	HCARCYFXWDRVBZ-NSHDSACASA-N	0	0	172.312	3.508	50	30		AHEARN
CCC#CCCCCCCC	ZINC000002579234	171008168	/nfs/dbraw/zinc/00/81/68/171008168.db2.gz	DPWGJNPCPLQVKQ-UHFFFAOYSA-N	0	0	152.281	3.760	50	30		AHEARN
CC(C)[C@@H](C#N)c1ccc(Cl)cc1	ZINC000002584512	342979078	/nfs/dbraw/zinc/97/90/78/342979078.db2.gz	RBGSZIRWNWQDOK-LLVKDONJSA-N	0	0	193.677	3.603	50	30		AHEARN
C=C1C[C@@H]1C1(C)CCCCC1	ZINC000003106323	166149772	/nfs/dbraw/zinc/14/97/72/166149772.db2.gz	WJWWGCJHKFUGCC-JTQLQIEISA-N	0	0	150.265	3.533	50	30		AHEARN
C=C1C[C@H]1C1(C)CCCCC1	ZINC000003106324	166148485	/nfs/dbraw/zinc/14/84/85/166148485.db2.gz	WJWWGCJHKFUGCC-SNVBAGLBSA-N	0	0	150.265	3.533	50	30		AHEARN
C=C1C(C)=C(C)C(C)(C)C(=O)C1(C)C	ZINC000003121802	166143567	/nfs/dbraw/zinc/14/35/67/166143567.db2.gz	PXPDEADJZRXKIF-UHFFFAOYSA-N	0	0	192.302	3.514	50	30		AHEARN
CCCCCCCCCCOCC#N	ZINC000003130525	171105177	/nfs/dbraw/zinc/10/51/77/171105177.db2.gz	YJQXZJYOMYQXJO-UHFFFAOYSA-N	0	0	197.322	3.667	50	30		AHEARN
CCCCCC/C=C/[C@H](O)C(C)C	ZINC000003132877	342981210	/nfs/dbraw/zinc/98/12/10/342981210.db2.gz	MXNZZIORHNRWEJ-VMPCVLLUSA-N	0	0	184.323	3.530	50	30		AHEARN
CCCCCC/C=C/[C@@H](O)C(C)C	ZINC000003132879	342980900	/nfs/dbraw/zinc/98/09/00/342980900.db2.gz	MXNZZIORHNRWEJ-BZYZDCJZSA-N	0	0	184.323	3.530	50	30		AHEARN
CCCCCCCCCn1ccnc1	ZINC000003649855	171009280	/nfs/dbraw/zinc/00/92/80/171009280.db2.gz	KCWDRMKPLNYFEA-UHFFFAOYSA-N	0	0	194.322	3.634	50	30		AHEARN
SCCCCCCCCCS	ZINC000003860657	574412037	/nfs/dbraw/zinc/41/20/37/574412037.db2.gz	GJRCLMJHPWCJEI-UHFFFAOYSA-N	0	0	192.393	3.577	50	30	endogenous,in-man	AHEARN
CC(=O)/C=C/C1=C(C)CCCC1(C)C	ZINC000003881456	171010114	/nfs/dbraw/zinc/01/01/14/171010114.db2.gz	PSQYTAPXSHCGMF-BQYQJAHWSA-N	0	0	192.302	3.658	50	30	endogenous,in-man	AHEARN
C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1CC(C)C	ZINC000004024425	166130025	/nfs/dbraw/zinc/13/00/25/166130025.db2.gz	REJQPVBZMKPAAI-AGIUHOORSA-N	0	0	196.334	3.792	50	30		AHEARN
C=C(C)[C@@H]1CC[C@H](C)O[C@H]1CC(C)C	ZINC000004024427	166128227	/nfs/dbraw/zinc/12/82/27/166128227.db2.gz	REJQPVBZMKPAAI-AVGNSLFASA-N	0	0	196.334	3.792	50	30		AHEARN
C=CCc1ccc(SCC)cc1	ZINC000004255841	166208212	/nfs/dbraw/zinc/20/82/12/166208212.db2.gz	UXGPCKKPJOLADH-UHFFFAOYSA-N	0	0	178.300	3.527	50	30		AHEARN
SC1c2ccccc2-c2ccccc21	ZINC000004362826	171012899	/nfs/dbraw/zinc/01/28/99/171012899.db2.gz	GNURAXCIBMZJOG-UHFFFAOYSA-N	0	0	198.290	3.686	50	30		AHEARN
CCCCCCC(C)(C)S	ZINC000004501347	166849384	/nfs/dbraw/zinc/84/93/84/166849384.db2.gz	MPBLPZLNKKGCGP-UHFFFAOYSA-N	0	0	160.326	3.665	50	30		AHEARN
CC(C)/C=C/CC1=CC[C@H](C=O)CC1	ZINC000004582603	171014203	/nfs/dbraw/zinc/01/42/03/171014203.db2.gz	FXVFCNJZWXYUFE-OOPCZODUSA-N	0	0	192.302	3.514	50	30		AHEARN
CC(C)/C=C/CC1=CC[C@@H](C=O)CC1	ZINC000004582604	171013534	/nfs/dbraw/zinc/01/35/34/171013534.db2.gz	FXVFCNJZWXYUFE-ITDFMYJTSA-N	0	0	192.302	3.514	50	30		AHEARN
O/N=C1\CCCC[C@H]1C1=CCCCC1	ZINC000004713514	351332277	/nfs/dbraw/zinc/33/22/77/351332277.db2.gz	JLYUBVMJQIJNTF-UMAGAQSHSA-N	0	0	193.290	3.507	50	30		AHEARN
O/N=C1\CCCC[C@@H]1C1=CCCCC1	ZINC000004713515	169314240	/nfs/dbraw/zinc/31/42/40/169314240.db2.gz	JLYUBVMJQIJNTF-GXZRWPEMSA-N	0	0	193.290	3.507	50	30		AHEARN
CCCCC1=C(C)CC(C)(C)CC1=O	ZINC000004760378	166847299	/nfs/dbraw/zinc/84/72/99/166847299.db2.gz	QHQSVMOJQYNXSO-UHFFFAOYSA-N	0	0	194.318	3.882	50	30		AHEARN
C1CCC(=NN=C2CCCCC2)CC1	ZINC000005081675	166086358	/nfs/dbraw/zinc/08/63/58/166086358.db2.gz	GYQYUOSKLVIRAB-UHFFFAOYSA-N	0	0	192.306	3.712	50	30		AHEARN
CC(C)=CCC/C(C)=C/CS	ZINC000005195498	171016115	/nfs/dbraw/zinc/01/61/15/171016115.db2.gz	FACAUSJJVBMWLV-JXMROGBWSA-N	0	0	170.321	3.609	50	30		AHEARN
C/C=N/c1ccc(Cl)c(Cl)c1	ZINC000005480272	166069522	/nfs/dbraw/zinc/06/95/22/166069522.db2.gz	FGOPWXQNYLMJLZ-BIIKFXOESA-N	0	0	188.057	3.716	50	30		AHEARN
CCCCCC[C@@H]1CCC/C1=N\O	ZINC000005712087	343006746	/nfs/dbraw/zinc/00/67/46/343006746.db2.gz	YALLFRVQSAQFHW-PJSNMCHCSA-N	0	0	183.295	3.587	50	30		AHEARN
CCCCCC[C@H]1CCC/C1=N\O	ZINC000005712121	343006763	/nfs/dbraw/zinc/00/67/63/343006763.db2.gz	YALLFRVQSAQFHW-IUZMTQGWSA-N	0	0	183.295	3.587	50	30		AHEARN
CC(C)[C@H](C#N)c1ccc(Cl)cc1	ZINC000005761298	166597201	/nfs/dbraw/zinc/59/72/01/166597201.db2.gz	RBGSZIRWNWQDOK-NSHDSACASA-N	0	0	193.677	3.603	50	30		AHEARN
CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C	ZINC000005842678	171018945	/nfs/dbraw/zinc/01/89/45/171018945.db2.gz	UZFLPKAIBPNNCA-GUOLPTJISA-N	0	0	192.302	3.514	50	30	endogenous,in-man	AHEARN
C=C[C@](C)(CCC=C(C)C)OCC	ZINC000005861001	171205454	/nfs/dbraw/zinc/20/54/54/171205454.db2.gz	GSFBRCUXDDCNKV-GFCCVEGCSA-N	0	0	182.307	3.714	50	30		AHEARN
C/C(=N\c1ccccc1)c1ccccc1	ZINC000013410406	166055481	/nfs/dbraw/zinc/05/54/81/166055481.db2.gz	CBXWICRJSHEQJT-NTCAYCPXSA-N	0	0	195.265	3.827	50	30		AHEARN
CC(=O)/C=C\C1=C(C)CCCC1(C)C	ZINC000013548492	166233999	/nfs/dbraw/zinc/23/39/99/166233999.db2.gz	PSQYTAPXSHCGMF-FPLPWBNLSA-N	0	0	192.302	3.658	50	30		AHEARN
C[C@@H](C=O)CC[C@H](C)CC(C)(C)C	ZINC000014806969	168339739	/nfs/dbraw/zinc/33/97/39/168339739.db2.gz	HZAYXCABCQOHLC-WDEREUQCSA-N	0	0	184.323	3.674	50	30		AHEARN
C[C@@H](C=O)CC[C@@H](C)CC(C)(C)C	ZINC000014806973	168331520	/nfs/dbraw/zinc/33/15/20/168331520.db2.gz	HZAYXCABCQOHLC-GHMZBOCLSA-N	0	0	184.323	3.674	50	30		AHEARN
C[C@H](C=O)CC[C@H](C)CC(C)(C)C	ZINC000014806978	168518375	/nfs/dbraw/zinc/51/83/75/168518375.db2.gz	HZAYXCABCQOHLC-QWRGUYRKSA-N	0	0	184.323	3.674	50	30		AHEARN
C=C(C)CCCCCCCC#N	ZINC000015020307	166116360	/nfs/dbraw/zinc/11/63/60/166116360.db2.gz	CUTBIZVWRVWJBW-UHFFFAOYSA-N	0	0	165.280	3.817	50	30		AHEARN
CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C	ZINC000018189423	171033026	/nfs/dbraw/zinc/03/30/26/171033026.db2.gz	UZFLPKAIBPNNCA-ABZNLYFFSA-N	0	0	192.302	3.514	50	30	biogenic,in-man	AHEARN
Cc1ccccc1/N=C/c1ccccc1	ZINC000018206031	343048248	/nfs/dbraw/zinc/04/82/48/343048248.db2.gz	PUUAIRXOPHLROM-RVDMUPIBSA-N	0	0	195.265	3.746	50	30		AHEARN
SCCC12CC3CC(CC(C3)C1)C2	ZINC000019089969	171033364	/nfs/dbraw/zinc/03/33/64/171033364.db2.gz	CNRUBVVPBPUYBB-UHFFFAOYSA-N	0	0	196.359	3.523	50	30		AHEARN
C[C@@H](S)c1ccc(C(C)(C)C)cc1	ZINC000020476504	572222712	/nfs/dbraw/zinc/22/27/12/572222712.db2.gz	JJUYEJSHFXFQEG-SECBINFHSA-N	0	0	194.343	3.975	50	30		AHEARN
C[C@H](S)c1ccc(C(C)(C)C)cc1	ZINC000020476505	572222547	/nfs/dbraw/zinc/22/25/47/572222547.db2.gz	JJUYEJSHFXFQEG-VIFPVBQESA-N	0	0	194.343	3.975	50	30		AHEARN
CC(C)Cc1ccc([C@@H](C)S)cc1	ZINC000020476512	572223065	/nfs/dbraw/zinc/22/30/65/572223065.db2.gz	GGBGSGQCOMPBFA-SNVBAGLBSA-N	0	0	194.343	3.876	50	30		AHEARN
CC(C)Cc1ccc([C@H](C)S)cc1	ZINC000020476513	572223062	/nfs/dbraw/zinc/22/30/62/572223062.db2.gz	GGBGSGQCOMPBFA-JTQLQIEISA-N	0	0	194.343	3.876	50	30		AHEARN
Cc1cc(C)c([C@@H](C)S)c(C)c1	ZINC000020476522	572221055	/nfs/dbraw/zinc/22/10/55/572221055.db2.gz	WCBFRZNPWLNWSO-SNVBAGLBSA-N	0	0	180.316	3.603	50	30		AHEARN
Cc1cc(C)c([C@H](C)S)c(C)c1	ZINC000020476523	572221704	/nfs/dbraw/zinc/22/17/04/572221704.db2.gz	WCBFRZNPWLNWSO-JTQLQIEISA-N	0	0	180.316	3.603	50	30		AHEARN
CC[C@@H](S)c1cccc(Cl)c1	ZINC000020476536	572222751	/nfs/dbraw/zinc/22/27/51/572222751.db2.gz	XUZCUYAWSRPOFX-SECBINFHSA-N	0	0	186.707	3.721	50	30		AHEARN
CC[C@H](S)c1cccc(Cl)c1	ZINC000020476537	572222814	/nfs/dbraw/zinc/22/28/14/572222814.db2.gz	XUZCUYAWSRPOFX-VIFPVBQESA-N	0	0	186.707	3.721	50	30		AHEARN
C[C@@H](S)c1ccc2ccccc2c1	ZINC000020476542	571801546	/nfs/dbraw/zinc/80/15/46/571801546.db2.gz	YTAMZLMXADCCGQ-SECBINFHSA-N	0	0	188.295	3.831	50	30		AHEARN
C[C@H](S)c1ccc2ccccc2c1	ZINC000020476543	571802127	/nfs/dbraw/zinc/80/21/27/571802127.db2.gz	YTAMZLMXADCCGQ-VIFPVBQESA-N	0	0	188.295	3.831	50	30		AHEARN
CCCc1ccc([C@@H](C)S)cc1	ZINC000020476586	167104001	/nfs/dbraw/zinc/10/40/01/167104001.db2.gz	YTKVMQZHVBIFQH-SECBINFHSA-N	0	0	180.316	3.630	50	30		AHEARN
CCCc1ccc([C@H](C)S)cc1	ZINC000020476587	167104732	/nfs/dbraw/zinc/10/47/32/167104732.db2.gz	YTKVMQZHVBIFQH-VIFPVBQESA-N	0	0	180.316	3.630	50	30		AHEARN
CC(C)c1ccc([C@@H](C)S)cc1	ZINC000020476597	343073942	/nfs/dbraw/zinc/07/39/42/343073942.db2.gz	GFJHFMGCAQGWFI-SECBINFHSA-N	0	0	180.316	3.801	50	30		AHEARN
CC(C)c1ccc([C@H](C)S)cc1	ZINC000020476598	166631353	/nfs/dbraw/zinc/63/13/53/166631353.db2.gz	GFJHFMGCAQGWFI-VIFPVBQESA-N	0	0	180.316	3.801	50	30		AHEARN
C[C@@H](S)c1cccc2ccccc21	ZINC000020476623	572222044	/nfs/dbraw/zinc/22/20/44/572222044.db2.gz	FVHFSUPRXVJYQM-SECBINFHSA-N	0	0	188.295	3.831	50	30		AHEARN
C[C@H](S)c1cccc2ccccc21	ZINC000020476624	168590165	/nfs/dbraw/zinc/59/01/65/168590165.db2.gz	FVHFSUPRXVJYQM-VIFPVBQESA-N	0	0	188.295	3.831	50	30		AHEARN
CC(C)C[C@@H](S)c1ccccc1	ZINC000020476664	572223453	/nfs/dbraw/zinc/22/34/53/572223453.db2.gz	SLDFZSMHCMKMOY-LLVKDONJSA-N	0	0	180.316	3.704	50	30		AHEARN
CC(C)C[C@H](S)c1ccccc1	ZINC000020476665	572222967	/nfs/dbraw/zinc/22/29/67/572222967.db2.gz	SLDFZSMHCMKMOY-NSHDSACASA-N	0	0	180.316	3.704	50	30		AHEARN
CC(C)(C)[C@@H]1CCCC[C@@H]1S	ZINC000020476687	166376199	/nfs/dbraw/zinc/37/61/99/166376199.db2.gz	QDEFMCLGCSVRLN-BDAKNGLRSA-N	0	0	172.337	3.521	50	30		AHEARN
CC(C)(C)[C@H]1CCCC[C@@H]1S	ZINC000020476689	166380296	/nfs/dbraw/zinc/38/02/96/166380296.db2.gz	QDEFMCLGCSVRLN-IUCAKERBSA-N	0	0	172.337	3.521	50	30		AHEARN
CC(C)(C)[C@@H]1CCCC[C@H]1S	ZINC000020476690	166376094	/nfs/dbraw/zinc/37/60/94/166376094.db2.gz	QDEFMCLGCSVRLN-RKDXNWHRSA-N	0	0	172.337	3.521	50	30		AHEARN
CC(C)(C)[C@H]1CCCC[C@H]1S	ZINC000020476691	166381678	/nfs/dbraw/zinc/38/16/78/166381678.db2.gz	QDEFMCLGCSVRLN-DTWKUNHWSA-N	0	0	172.337	3.521	50	30		AHEARN
CCC(C)(C)C1CCC(S)CC1	ZINC000020476707	572222498	/nfs/dbraw/zinc/22/24/98/572222498.db2.gz	NMDFJKJLLMVGQA-UHFFFAOYSA-N	0	0	186.364	3.911	50	30		AHEARN
C=CCO[C@@H](CC=C)c1ccccc1	ZINC000021990223	166195919	/nfs/dbraw/zinc/19/59/19/166195919.db2.gz	VQJJJPBNIXFEFB-ZDUSSCGKSA-N	0	0	188.270	3.506	50	30		AHEARN
C=CCO[C@H](CC=C)c1ccccc1	ZINC000021990226	166197046	/nfs/dbraw/zinc/19/70/46/166197046.db2.gz	VQJJJPBNIXFEFB-CYBMUJFWSA-N	0	0	188.270	3.506	50	30		AHEARN
CC[C@@H](S)c1ccc(Cl)cc1	ZINC000026516292	167542714	/nfs/dbraw/zinc/54/27/14/167542714.db2.gz	XXQZGBSEXJNYDB-SECBINFHSA-N	0	0	186.707	3.721	50	30		AHEARN
CC[C@H](S)c1ccc(Cl)cc1	ZINC000026516294	167671800	/nfs/dbraw/zinc/67/18/00/167671800.db2.gz	XXQZGBSEXJNYDB-VIFPVBQESA-N	0	0	186.707	3.721	50	30		AHEARN
Cc1ccc(-c2ccccc2)c(C#N)c1	ZINC000026893485	343090282	/nfs/dbraw/zinc/09/02/82/343090282.db2.gz	QMSDNBJQBPHACW-UHFFFAOYSA-N	0	0	193.249	3.534	50	30		AHEARN
C=C(C)CCCc1ccc(OC)cc1	ZINC000032170938	166116450	/nfs/dbraw/zinc/11/64/50/166116450.db2.gz	DTUKUAVLUJWMOV-UHFFFAOYSA-N	0	0	190.286	3.594	50	30		AHEARN
C=C(C)CCCc1cccc(OC)c1	ZINC000032170976	166116227	/nfs/dbraw/zinc/11/62/27/166116227.db2.gz	HWJRHUZDQWESQU-UHFFFAOYSA-N	0	0	190.286	3.594	50	30		AHEARN
C=C(Cl)CCCCCCC#N	ZINC000033414751	166135313	/nfs/dbraw/zinc/13/53/13/166135313.db2.gz	PGGXUAAHWXYEFJ-UHFFFAOYSA-N	0	0	171.671	3.603	50	30		AHEARN
C=C(Cl)CCCCCCCC#N	ZINC000033414752	166137940	/nfs/dbraw/zinc/13/79/40/166137940.db2.gz	GDBQXEOLOCZOQW-UHFFFAOYSA-N	0	0	185.698	3.993	50	30		AHEARN
Cc1ccccc1-c1ccccc1C#N	ZINC000034408501	343118075	/nfs/dbraw/zinc/11/80/75/343118075.db2.gz	CKDXMVPILZEZSP-UHFFFAOYSA-N	0	0	193.249	3.534	50	30		AHEARN
C=C(C)CCC1=C(C)C(=O)CC[C@H]1C	ZINC000034568314	166116989	/nfs/dbraw/zinc/11/69/89/166116989.db2.gz	ZYRXKVPVJVHWET-SNVBAGLBSA-N	0	0	192.302	3.658	50	30		AHEARN
C=C(C)CCC1=C(C)C(=O)CC[C@@H]1C	ZINC000034568316	166116432	/nfs/dbraw/zinc/11/64/32/166116432.db2.gz	ZYRXKVPVJVHWET-JTQLQIEISA-N	0	0	192.302	3.658	50	30		AHEARN
CCc1ccc([C@H](S)CC)cc1	ZINC000037224370	167745201	/nfs/dbraw/zinc/74/52/01/167745201.db2.gz	DOUXSNYLAFWLKM-LLVKDONJSA-N	0	0	180.316	3.630	50	30		AHEARN
CCc1ccc([C@@H](S)CC)cc1	ZINC000037224371	167743063	/nfs/dbraw/zinc/74/30/63/167743063.db2.gz	DOUXSNYLAFWLKM-NSHDSACASA-N	0	0	180.316	3.630	50	30		AHEARN
CC(C)(C)c1ccc(C2(C#N)CC2)cc1	ZINC000037287301	166384571	/nfs/dbraw/zinc/38/45/71/166384571.db2.gz	UFSMLMMZMPISPQ-UHFFFAOYSA-N	0	0	199.297	3.539	50	30		AHEARN
S[C@@H](c1ccc(Cl)cc1)C1CC1	ZINC000037678115	351470691	/nfs/dbraw/zinc/47/06/91/351470691.db2.gz	FRVQMXFEKSFUAD-SNVBAGLBSA-N	0	0	198.718	3.721	50	30		AHEARN
S[C@H](c1ccc(Cl)cc1)C1CC1	ZINC000037678117	171065867	/nfs/dbraw/zinc/06/58/67/171065867.db2.gz	FRVQMXFEKSFUAD-JTQLQIEISA-N	0	0	198.718	3.721	50	30		AHEARN
C=CCC(C#N)(CC=C)c1ccccc1	ZINC000038866508	166163900	/nfs/dbraw/zinc/16/39/00/166163900.db2.gz	NFSATFFLDCRRQN-UHFFFAOYSA-N	0	0	197.281	3.600	50	30		AHEARN
CC(C)(C#N)c1cccc2ccccc21	ZINC000038891170	166340373	/nfs/dbraw/zinc/34/03/73/166340373.db2.gz	PVFMNNIMYGEOAM-UHFFFAOYSA-N	0	0	195.265	3.641	50	30		AHEARN
C=C1CCC[C@]2(C1)C[C@@H](C)C[C@H](C)O2	ZINC000038973960	166146559	/nfs/dbraw/zinc/14/65/59/166146559.db2.gz	UPBZNOZXQBRQRI-AVGNSLFASA-N	0	0	194.318	3.690	50	30		AHEARN
CC(C)=CCC[C@@]1(C)C=CC(=O)CC1	ZINC000043199006	351526743	/nfs/dbraw/zinc/52/67/43/351526743.db2.gz	KDDAXSSXXWTIMA-ZDUSSCGKSA-N	0	0	192.302	3.658	50	30		AHEARN
CC(C)=CCC[C@]1(C)C=CC(=O)CC1	ZINC000043199007	351526592	/nfs/dbraw/zinc/52/65/92/351526592.db2.gz	KDDAXSSXXWTIMA-CYBMUJFWSA-N	0	0	192.302	3.658	50	30		AHEARN
C=C(Cl)Cc1ccccc1SC	ZINC000043208732	166138859	/nfs/dbraw/zinc/13/88/59/166138859.db2.gz	HAQTZGJEAXPQBR-UHFFFAOYSA-N	0	0	198.718	3.704	50	30		AHEARN
C=C(C)Cc1ccccc1SC	ZINC000043208734	166126936	/nfs/dbraw/zinc/12/69/36/166126936.db2.gz	LZJADMUYIOCLCX-UHFFFAOYSA-N	0	0	178.300	3.527	50	30		AHEARN
C=C(Cl)Cc1ccc(SC)cc1	ZINC000043208735	166140474	/nfs/dbraw/zinc/14/04/74/166140474.db2.gz	KWCNTANIGFMHJE-UHFFFAOYSA-N	0	0	198.718	3.704	50	30		AHEARN
C=C(C)Cc1ccc(SC)cc1	ZINC000043208736	166127780	/nfs/dbraw/zinc/12/77/80/166127780.db2.gz	QMNBUIKQQKVLEM-UHFFFAOYSA-N	0	0	178.300	3.527	50	30		AHEARN
C=C(C)CCc1ccccc1OCC	ZINC000043208747	166115917	/nfs/dbraw/zinc/11/59/17/166115917.db2.gz	GZKJUKSCXOBHLX-UHFFFAOYSA-N	0	0	190.286	3.594	50	30		AHEARN
C=C(C)CCc1ccc(OCC)cc1	ZINC000043208750	166117981	/nfs/dbraw/zinc/11/79/81/166117981.db2.gz	HDUAUKYTEMHROF-UHFFFAOYSA-N	0	0	190.286	3.594	50	30		AHEARN
C=C(C)Cc1ccc(SCC)cc1	ZINC000043208775	166127471	/nfs/dbraw/zinc/12/74/71/166127471.db2.gz	WJVTUDCJNNHKPO-UHFFFAOYSA-N	0	0	192.327	3.917	50	30		AHEARN
C=C(Cl)Cc1ccc(Cl)s1	ZINC000043209537	166138601	/nfs/dbraw/zinc/13/86/01/166138601.db2.gz	JUMZQKGOYLNUAB-UHFFFAOYSA-N	0	0	193.098	3.697	50	30		AHEARN
C=C(C)Cc1ccc(Cl)s1	ZINC000043209539	166126926	/nfs/dbraw/zinc/12/69/26/166126926.db2.gz	AGBFTGPBOLXSGD-UHFFFAOYSA-N	0	0	172.680	3.520	50	30		AHEARN
C=C(C)CC[C@H]1[C@@H](C)C(=O)CC[C@@H]1C	ZINC000043762661	166116620	/nfs/dbraw/zinc/11/66/20/166116620.db2.gz	RLQJAZLYPGCWRU-QJPTWQEYSA-N	0	0	194.318	3.594	50	30		AHEARN
C=C(C)CC[C@@H]1[C@@H](C)CCC(=O)[C@H]1C	ZINC000043762662	166116251	/nfs/dbraw/zinc/11/62/51/166116251.db2.gz	RLQJAZLYPGCWRU-SDDRHHMPSA-N	0	0	194.318	3.594	50	30		AHEARN
N#CCc1ccc(C2CCCCC2)cc1	ZINC000044368867	169102731	/nfs/dbraw/zinc/10/27/31/169102731.db2.gz	UNBNFPZJBCKFKR-UHFFFAOYSA-N	0	0	199.297	3.800	50	30		AHEARN
C=C[C@@H](C)CSc1ccccc1	ZINC000045071484	325602737	/nfs/dbraw/zinc/60/27/37/325602737.db2.gz	YFENGPHBEZTEJE-SNVBAGLBSA-N	0	0	178.300	3.601	50	30		AHEARN
C=C[C@H](C)CSc1ccccc1	ZINC000045071486	351542322	/nfs/dbraw/zinc/54/23/22/351542322.db2.gz	YFENGPHBEZTEJE-JTQLQIEISA-N	0	0	178.300	3.601	50	30		AHEARN
C=C(C)CC[C@@H]1[C@H](C)CCC(=O)[C@@H]1C	ZINC000045071925	166116462	/nfs/dbraw/zinc/11/64/62/166116462.db2.gz	RLQJAZLYPGCWRU-IJLUTSLNSA-N	0	0	194.318	3.594	50	30		AHEARN
C=C(C)CC[C@@H]1[C@H](C)CCC(=O)[C@H]1C	ZINC000045071927	343271331	/nfs/dbraw/zinc/27/13/31/343271331.db2.gz	RLQJAZLYPGCWRU-GRYCIOLGSA-N	0	0	194.318	3.594	50	30		AHEARN
C=CCCC1(CCC=C)CCC(=O)C1	ZINC000045072102	325602913	/nfs/dbraw/zinc/60/29/13/325602913.db2.gz	PAMBZFFUGRUSIB-UHFFFAOYSA-N	0	0	192.302	3.658	50	30		AHEARN
C=C[C@@H]1CC[C@H](C=C)[C@H](C=C)C1	ZINC000049952226	166215617	/nfs/dbraw/zinc/21/56/17/166215617.db2.gz	KTRQRAQRHBLCSQ-GRYCIOLGSA-N	0	0	162.276	3.577	50	30		AHEARN
C=C(C)c1ccc(C(F)(F)F)cc1	ZINC000054959970	166132816	/nfs/dbraw/zinc/13/28/16/166132816.db2.gz	JQIVSZSXUMTYJJ-UHFFFAOYSA-N	0	0	186.176	3.739	50	30		AHEARN
C=CC1CCCCCCC1	ZINC000057990161	166161061	/nfs/dbraw/zinc/16/10/61/166161061.db2.gz	UPHVHMSLLBDZEV-UHFFFAOYSA-N	0	0	138.254	3.533	50	30		AHEARN
C=CCCCc1ccc(Cl)cc1	ZINC000059030267	166167767	/nfs/dbraw/zinc/16/77/67/166167767.db2.gz	PSBNAZJGCLFBIC-UHFFFAOYSA-N	0	0	180.678	3.849	50	30		AHEARN
C=C(C)Cc1ccc(Cl)c(F)c1	ZINC000059554552	166127038	/nfs/dbraw/zinc/12/70/38/166127038.db2.gz	BWFXKHRBXPQORV-UHFFFAOYSA-N	0	0	184.641	3.598	50	30		AHEARN
C=CCc1ccccc1C(C)C	ZINC000059673929	166208616	/nfs/dbraw/zinc/20/86/16/166208616.db2.gz	BCAKNNKATUEICS-UHFFFAOYSA-N	0	0	160.260	3.539	50	30		AHEARN
C=CCc1ccc(CCCC)cc1	ZINC000063457959	166206937	/nfs/dbraw/zinc/20/69/37/166206937.db2.gz	IJCHLLYFYYRFAP-UHFFFAOYSA-N	0	0	174.287	3.758	50	30		AHEARN
C=CCc1ccc(C(C)(C)C)cc1	ZINC000063457960	166207177	/nfs/dbraw/zinc/20/71/77/166207177.db2.gz	ZCCJDSYKFPGANQ-UHFFFAOYSA-N	0	0	174.287	3.713	50	30		AHEARN
C=CCc1ccc(Cl)c(Cl)c1	ZINC000063457973	166207091	/nfs/dbraw/zinc/20/70/91/166207091.db2.gz	IDOMJXTWQAEDLQ-UHFFFAOYSA-N	0	0	187.069	3.722	50	30		AHEARN
C=CCc1cc(Cl)cc(Cl)c1	ZINC000063457974	166207096	/nfs/dbraw/zinc/20/70/96/166207096.db2.gz	XOAMPKPTDZHCGQ-UHFFFAOYSA-N	0	0	187.069	3.722	50	30		AHEARN
C=CCCCc1ccccc1C	ZINC000064624667	166166304	/nfs/dbraw/zinc/16/63/04/166166304.db2.gz	OUCFBYVNDQNAHD-UHFFFAOYSA-N	0	0	160.260	3.504	50	30	in-vitro	AHEARN
CCCCCC(C)(C)CC#N	ZINC000068604632	343412230	/nfs/dbraw/zinc/41/22/30/343412230.db2.gz	OBHMBBKXIAKQAV-UHFFFAOYSA-N	0	0	153.269	3.507	50	30		AHEARN
C=C(C)c1cccc2ccccc21	ZINC000070632473	166132974	/nfs/dbraw/zinc/13/29/74/166132974.db2.gz	LCJNYCWJKAWZKZ-UHFFFAOYSA-N	0	0	168.239	3.873	50	30		AHEARN
C1#CCCCCCC#CCCCCC1	ZINC000071782857	166071621	/nfs/dbraw/zinc/07/16/21/166071621.db2.gz	BVTCHBNCNJEJTD-UHFFFAOYSA-N	0	0	188.314	3.908	50	30		AHEARN
C=C(c1ccccc1)C1CCCC1	ZINC000071785191	166138493	/nfs/dbraw/zinc/13/84/93/166138493.db2.gz	PNYWXTWTAWBJTR-UHFFFAOYSA-N	0	0	172.271	3.890	50	30		AHEARN
C=C1CC(C)(C)[C@H]2CCC[C@]12C	ZINC000071785380	166145304	/nfs/dbraw/zinc/14/53/04/166145304.db2.gz	JZCOLHRENCCLNE-ZYHUDNBSSA-N	0	0	164.292	3.779	50	30		AHEARN
C=C1CC(C)(C)[C@H]2CCC[C@@]12C	ZINC000071785381	166143878	/nfs/dbraw/zinc/14/38/78/166143878.db2.gz	JZCOLHRENCCLNE-PWSUYJOCSA-N	0	0	164.292	3.779	50	30		AHEARN
C=C1CC(C)(C)[C@@H]2CCC[C@]12C	ZINC000071785382	166143612	/nfs/dbraw/zinc/14/36/12/166143612.db2.gz	JZCOLHRENCCLNE-CMPLNLGQSA-N	0	0	164.292	3.779	50	30		AHEARN
C=C1CC(C)(C)[C@@H]2CCC[C@@]12C	ZINC000071785383	166144202	/nfs/dbraw/zinc/14/42/02/166144202.db2.gz	JZCOLHRENCCLNE-JQWIXIFHSA-N	0	0	164.292	3.779	50	30		AHEARN
C=C1CC(C)(C)C=C[C@H]2C[C@@]12C	ZINC000071785386	166143799	/nfs/dbraw/zinc/14/37/99/166143799.db2.gz	NLCZAWNHSZSXKW-JQWIXIFHSA-N	0	0	162.276	3.555	50	30		AHEARN
C=C1CC(C)(C)C=C[C@H]2C[C@]12C	ZINC000071785387	166143867	/nfs/dbraw/zinc/14/38/67/166143867.db2.gz	NLCZAWNHSZSXKW-CMPLNLGQSA-N	0	0	162.276	3.555	50	30		AHEARN
C=C1CC(C)(C)C=C[C@@H]2C[C@@]12C	ZINC000071785388	166143386	/nfs/dbraw/zinc/14/33/86/166143386.db2.gz	NLCZAWNHSZSXKW-PWSUYJOCSA-N	0	0	162.276	3.555	50	30		AHEARN
C=C1CC(C)(C)C=C[C@@H]2C[C@]12C	ZINC000071785389	166144311	/nfs/dbraw/zinc/14/43/11/166144311.db2.gz	NLCZAWNHSZSXKW-ZYHUDNBSSA-N	0	0	162.276	3.555	50	30		AHEARN
C=C1C[C@H]2C[C@@H](C1)CCCCC2	ZINC000071786562	166148832	/nfs/dbraw/zinc/14/88/32/166148832.db2.gz	PMAGBNOGMVFXEU-TXEJJXNPSA-N	0	0	164.292	3.923	50	30		AHEARN
C=CC/C=C(/Br)CCC	ZINC000071788894	166162563	/nfs/dbraw/zinc/16/25/63/166162563.db2.gz	GPVNSILYLJYVQF-BQYQJAHWSA-N	0	0	189.096	3.641	50	30		AHEARN
C=C(C)Cc1ccc(C)c(Cl)c1	ZINC000071789750	166124579	/nfs/dbraw/zinc/12/45/79/166124579.db2.gz	LPCKZBVAVACESU-UHFFFAOYSA-N	0	0	180.678	3.767	50	30		AHEARN
C=C(C)Cc1ccc(Cl)c(C)c1	ZINC000071789752	166127161	/nfs/dbraw/zinc/12/71/61/166127161.db2.gz	YMISXXKPJVMJFP-UHFFFAOYSA-N	0	0	180.678	3.767	50	30		AHEARN
C=C(C)Cc1ccc(F)c(Cl)c1	ZINC000071790248	166127719	/nfs/dbraw/zinc/12/77/19/166127719.db2.gz	IFAWBMSJFZUJJG-UHFFFAOYSA-N	0	0	184.641	3.598	50	30		AHEARN
C=C(Cl)Cc1ccc(CCC)cc1	ZINC000071795054	166139449	/nfs/dbraw/zinc/13/94/49/166139449.db2.gz	GBUNNVYQAYRFBU-UHFFFAOYSA-N	0	0	194.705	3.934	50	30		AHEARN
C=C(C)Cc1ccc(CCC)cc1	ZINC000071795055	166127293	/nfs/dbraw/zinc/12/72/93/166127293.db2.gz	CDUKOJADACOZKM-UHFFFAOYSA-N	0	0	174.287	3.758	50	30		AHEARN
C=C(Cl)CCc1ccc(C)cc1C	ZINC000071795056	166138039	/nfs/dbraw/zinc/13/80/39/166138039.db2.gz	NLUZFBQJYCQAJQ-UHFFFAOYSA-N	0	0	194.705	3.989	50	30		AHEARN
C=C(Cl)Cc1ccc(C)cc1C	ZINC000071795059	166139182	/nfs/dbraw/zinc/13/91/82/166139182.db2.gz	DLKQQGYIHPXVFD-UHFFFAOYSA-N	0	0	180.678	3.598	50	30		AHEARN
C=C(C)CCc1ccc(C)cc1C	ZINC000071795064	166116919	/nfs/dbraw/zinc/11/69/19/166116919.db2.gz	LEQPEGJZBCUOSV-UHFFFAOYSA-N	0	0	174.287	3.812	50	30		AHEARN
C=C(Cl)Cc1cccc(C)c1C	ZINC000071795072	166139995	/nfs/dbraw/zinc/13/99/95/166139995.db2.gz	VFRWSFRUWVPAGN-UHFFFAOYSA-N	0	0	180.678	3.598	50	30		AHEARN
C=C(C)Cc1ccccc1C(C)C	ZINC000071795074	166127097	/nfs/dbraw/zinc/12/70/97/166127097.db2.gz	DZLOCGZLFORIOL-UHFFFAOYSA-N	0	0	174.287	3.929	50	30		AHEARN
C=CCc1ccc(C(C)C)cc1	ZINC000071795077	166207276	/nfs/dbraw/zinc/20/72/76/166207276.db2.gz	QBLYEXXCHLBGNO-UHFFFAOYSA-N	0	0	160.260	3.539	50	30		AHEARN
C=C(C)Cc1ccc(C(C)C)cc1	ZINC000071795083	166124458	/nfs/dbraw/zinc/12/44/58/166124458.db2.gz	CXCGFLDIFMWUEB-UHFFFAOYSA-N	0	0	174.287	3.929	50	30		AHEARN
C=C(Cl)Cc1cc(C)ccc1C	ZINC000071795085	166138053	/nfs/dbraw/zinc/13/80/53/166138053.db2.gz	GCUKNJGXCUVOKU-UHFFFAOYSA-N	0	0	180.678	3.598	50	30		AHEARN
C=CCc1cc(Cl)ccc1Cl	ZINC000071795086	166206906	/nfs/dbraw/zinc/20/69/06/166206906.db2.gz	LLNBHZNPNOVICV-UHFFFAOYSA-N	0	0	187.069	3.722	50	30		AHEARN
C=C(Cl)Cc1c(C)cccc1C	ZINC000071795097	166136950	/nfs/dbraw/zinc/13/69/50/166136950.db2.gz	WNWXWCXUPHJPHH-UHFFFAOYSA-N	0	0	180.678	3.598	50	30		AHEARN
C=C(Cl)Cc1ccc(C)c(C)c1	ZINC000071795102	166135412	/nfs/dbraw/zinc/13/54/12/166135412.db2.gz	LKPBXTOQBPTHKR-UHFFFAOYSA-N	0	0	180.678	3.598	50	30		AHEARN
C=C(Cl)CCc1ccc(C)c(C)c1	ZINC000071795103	166135772	/nfs/dbraw/zinc/13/57/72/166135772.db2.gz	SXHMDEILLXODMM-UHFFFAOYSA-N	0	0	194.705	3.989	50	30		AHEARN
C=C(Cl)CCc1cc(C)ccc1C	ZINC000071795105	166136987	/nfs/dbraw/zinc/13/69/87/166136987.db2.gz	IQFVSWFHUVUWMN-UHFFFAOYSA-N	0	0	194.705	3.989	50	30		AHEARN
C=C(C)CCc1cc(C)ccc1C	ZINC000071795108	166115986	/nfs/dbraw/zinc/11/59/86/166115986.db2.gz	HRBBRZPPPOMQGI-UHFFFAOYSA-N	0	0	174.287	3.812	50	30		AHEARN
C=C(C)CCc1cc(C)cc(C)c1	ZINC000071795111	166116619	/nfs/dbraw/zinc/11/66/19/166116619.db2.gz	USDBRYDJCMHACE-UHFFFAOYSA-N	0	0	174.287	3.812	50	30		AHEARN
C=CCc1cccc(Cl)c1Cl	ZINC000071795112	166208443	/nfs/dbraw/zinc/20/84/43/166208443.db2.gz	LJGVCVQAXOMPOA-UHFFFAOYSA-N	0	0	187.069	3.722	50	30		AHEARN
C=CCc1ccc(Cl)cc1Cl	ZINC000071795116	166207056	/nfs/dbraw/zinc/20/70/56/166207056.db2.gz	DSHHEFCQKICRDS-UHFFFAOYSA-N	0	0	187.069	3.722	50	30		AHEARN
C=C(C)CCc1ccc(C)c(C)c1	ZINC000071795120	166116660	/nfs/dbraw/zinc/11/66/60/166116660.db2.gz	FOCFPFAYJBBHFK-UHFFFAOYSA-N	0	0	174.287	3.812	50	30		AHEARN
C=C(Cl)Cc1cc(C)cc(C)c1	ZINC000071795121	166138027	/nfs/dbraw/zinc/13/80/27/166138027.db2.gz	AKIIANGJWLMYKT-UHFFFAOYSA-N	0	0	180.678	3.598	50	30		AHEARN
C=C(Cl)CCc1cc(C)cc(C)c1	ZINC000071795123	166136776	/nfs/dbraw/zinc/13/67/76/166136776.db2.gz	OOGZBMOXZAQTSA-UHFFFAOYSA-N	0	0	194.705	3.989	50	30		AHEARN
C=C(Cl)CCc1cccc(F)c1	ZINC000071795127	166135398	/nfs/dbraw/zinc/13/53/98/166135398.db2.gz	IJSYYLAIUFTVIR-UHFFFAOYSA-N	0	0	184.641	3.511	50	30		AHEARN
C=C(Cl)CCc1ccccc1F	ZINC000071795135	166136880	/nfs/dbraw/zinc/13/68/80/166136880.db2.gz	SKRMOXIIZCWULU-UHFFFAOYSA-N	0	0	184.641	3.511	50	30		AHEARN
C=C(Cl)CCc1ccc(F)cc1	ZINC000071795163	166138010	/nfs/dbraw/zinc/13/80/10/166138010.db2.gz	IMHZJYBTGUPQIK-UHFFFAOYSA-N	0	0	184.641	3.511	50	30		AHEARN
C=CCc1c(C)c(C)cc(C)c1C	ZINC000071795180	166207313	/nfs/dbraw/zinc/20/73/13/166207313.db2.gz	IGWKRCSGQFXUDY-UHFFFAOYSA-N	0	0	174.287	3.649	50	30		AHEARN
C=C(Cl)Cc1c(C)cc(C)cc1C	ZINC000071795184	166135981	/nfs/dbraw/zinc/13/59/81/166135981.db2.gz	GHWZNYLVZRIHKO-UHFFFAOYSA-N	0	0	194.705	3.907	50	30		AHEARN
C=C(C)Cc1c(C)cc(C)cc1C	ZINC000071795185	166125596	/nfs/dbraw/zinc/12/55/96/166125596.db2.gz	GVRMGEHQFRHBAG-UHFFFAOYSA-N	0	0	174.287	3.730	50	30		AHEARN
C=CCc1c(C)c(C)c(C)c(C)c1C	ZINC000071795191	166207209	/nfs/dbraw/zinc/20/72/09/166207209.db2.gz	KVGPRQFLWSXCOV-UHFFFAOYSA-N	0	0	188.314	3.957	50	30		AHEARN
C=C(C)Cc1cc(C)c(C)cc1C	ZINC000071795198	166125592	/nfs/dbraw/zinc/12/55/92/166125592.db2.gz	JJKQYPLVLHCXNJ-UHFFFAOYSA-N	0	0	174.287	3.730	50	30		AHEARN
C=C(Cl)Cc1cc(C)c(C)cc1C	ZINC000071795203	166135479	/nfs/dbraw/zinc/13/54/79/166135479.db2.gz	ARAABOJOISXKLH-UHFFFAOYSA-N	0	0	194.705	3.907	50	30		AHEARN
C=CCCc1c(F)cccc1Cl	ZINC000071795205	166170086	/nfs/dbraw/zinc/17/00/86/166170086.db2.gz	ONHNVMHTAFKELN-UHFFFAOYSA-N	0	0	184.641	3.598	50	30		AHEARN
C=C(C)CCc1c(F)cccc1Cl	ZINC000071795208	166117165	/nfs/dbraw/zinc/11/71/65/166117165.db2.gz	PSONYXSMXQFRHE-UHFFFAOYSA-N	0	0	198.668	3.988	50	30		AHEARN
C=C(C)Cc1c(C)cccc1Cl	ZINC000071795213	166125312	/nfs/dbraw/zinc/12/53/12/166125312.db2.gz	OVOYVJGOQKXQCJ-UHFFFAOYSA-N	0	0	180.678	3.767	50	30		AHEARN
C=C(C)Cc1ccc(Cl)cc1F	ZINC000071795216	166127446	/nfs/dbraw/zinc/12/74/46/166127446.db2.gz	RQSZOEVOXULPQQ-UHFFFAOYSA-N	0	0	184.641	3.598	50	30		AHEARN
C=C(C)Cc1ccc(F)cc1Cl	ZINC000071795219	166127410	/nfs/dbraw/zinc/12/74/10/166127410.db2.gz	FPHDQHDNKACXAI-UHFFFAOYSA-N	0	0	184.641	3.598	50	30		AHEARN
C=C(C)Cc1ccc(Cl)cc1C	ZINC000071795222	166126959	/nfs/dbraw/zinc/12/69/59/166126959.db2.gz	RJXUBGBFSBIRCT-UHFFFAOYSA-N	0	0	180.678	3.767	50	30		AHEARN
C=C(C)Cc1cccc2ccccc21	ZINC000071795291	166127413	/nfs/dbraw/zinc/12/74/13/166127413.db2.gz	PCQQEIJTESQZOA-UHFFFAOYSA-N	0	0	182.266	3.958	50	30		AHEARN
C=CCc1ccc2ccccc2c1	ZINC000071795292	166208232	/nfs/dbraw/zinc/20/82/32/166208232.db2.gz	SPOPFXRSBQPLLV-UHFFFAOYSA-N	0	0	168.239	3.568	50	30		AHEARN
C=CCCc1ccc2ccccc2c1	ZINC000071795294	166170172	/nfs/dbraw/zinc/17/01/72/166170172.db2.gz	LFXXRVRRYWPAKE-UHFFFAOYSA-N	0	0	182.266	3.958	50	30		AHEARN
C=C(C)Cc1ccc2ccccc2c1	ZINC000071795296	166127699	/nfs/dbraw/zinc/12/76/99/166127699.db2.gz	LUUGUGVITYNZIO-UHFFFAOYSA-N	0	0	182.266	3.958	50	30		AHEARN
Cc1nc2cc(N=[N+]=[N-])ccc2s1	ZINC000075172798	343576021	/nfs/dbraw/zinc/57/60/21/343576021.db2.gz	VBVFBHXLQPPCTI-UHFFFAOYSA-N	0	0	190.231	3.547	50	30		AHEARN
C=CCCCC1CCCCC1	ZINC000078062252	343581928	/nfs/dbraw/zinc/58/19/28/343581928.db2.gz	CYCUXCSZQIHKAU-UHFFFAOYSA-N	0	0	152.281	3.923	50	30		AHEARN
C=C/C=C\CCCCCC	ZINC000080211530	166142050	/nfs/dbraw/zinc/14/20/50/166142050.db2.gz	YHHHHJCAVQSFMJ-ALCCZGGFSA-N	0	0	138.254	3.699	50	30		AHEARN
C/C=C\CCCCCCC	ZINC000081914196	171121182	/nfs/dbraw/zinc/12/11/82/171121182.db2.gz	YKNMBTZOEVIJCM-HYXAFXHYSA-N	0	0	140.270	3.923	50	30		AHEARN
C=CCCCc1cccc(Cl)c1	ZINC000085650647	166166301	/nfs/dbraw/zinc/16/63/01/166166301.db2.gz	XDJRGZRKIHFBKC-UHFFFAOYSA-N	0	0	180.678	3.849	50	30		AHEARN
C=C(C)CCCc1ccccc1C	ZINC000085650656	166116029	/nfs/dbraw/zinc/11/60/29/166116029.db2.gz	BOVKUJPMKQFXKN-UHFFFAOYSA-N	0	0	174.287	3.894	50	30		AHEARN
C=CCCCc1cccc(C)c1	ZINC000085650657	166166509	/nfs/dbraw/zinc/16/65/09/166166509.db2.gz	HEFLAPWVCUEOGS-UHFFFAOYSA-N	0	0	160.260	3.504	50	30		AHEARN
C=C(C)CCCc1cccc(C)c1	ZINC000085650660	166117254	/nfs/dbraw/zinc/11/72/54/166117254.db2.gz	HFLBXBFNYRAEGC-UHFFFAOYSA-N	0	0	174.287	3.894	50	30		AHEARN
C=CCCCc1ccc(C)cc1	ZINC000085650661	166166713	/nfs/dbraw/zinc/16/67/13/166166713.db2.gz	QILGGMVPBQWAQA-UHFFFAOYSA-N	0	0	160.260	3.504	50	30		AHEARN
C=C(C)CCCc1ccc(C)cc1	ZINC000085650664	166117869	/nfs/dbraw/zinc/11/78/69/166117869.db2.gz	FWKCKIWOJXTRFG-UHFFFAOYSA-N	0	0	174.287	3.894	50	30		AHEARN
C=CCCCc1cc(F)cc(Cl)c1	ZINC000085650673	166166159	/nfs/dbraw/zinc/16/61/59/166166159.db2.gz	WNPDFJHMEIMFML-UHFFFAOYSA-N	0	0	198.668	3.988	50	30		AHEARN
C=C(C)Cc1cc(F)cc(Cl)c1	ZINC000085650677	166124454	/nfs/dbraw/zinc/12/44/54/166124454.db2.gz	NZQRFZHRWYJQJQ-UHFFFAOYSA-N	0	0	184.641	3.598	50	30		AHEARN
C=C(Cl)CCCc1cccc(F)c1	ZINC000085650684	166136754	/nfs/dbraw/zinc/13/67/54/166136754.db2.gz	PDHRPBSJWNUNKF-UHFFFAOYSA-N	0	0	198.668	3.901	50	30		AHEARN
C=C(C)CCCc1cccc(F)c1	ZINC000085650686	166117279	/nfs/dbraw/zinc/11/72/79/166117279.db2.gz	HUAAOFATDKVGKB-UHFFFAOYSA-N	0	0	178.250	3.725	50	30		AHEARN
C=C(Cl)CCCc1ccc(F)cc1	ZINC000085650688	166136705	/nfs/dbraw/zinc/13/67/05/166136705.db2.gz	ZRNDQNUQJDTZKO-UHFFFAOYSA-N	0	0	198.668	3.901	50	30		AHEARN
C=C(C)CCCc1ccc(F)cc1	ZINC000085650690	166116390	/nfs/dbraw/zinc/11/63/90/166116390.db2.gz	HSVNFFIGTORYFE-UHFFFAOYSA-N	0	0	178.250	3.725	50	30		AHEARN
C=C(Cl)Cc1ccccc1CC	ZINC000085650726	166139408	/nfs/dbraw/zinc/13/94/08/166139408.db2.gz	NPWODWGAPOCPOS-UHFFFAOYSA-N	0	0	180.678	3.544	50	30		AHEARN
C=C(Cl)Cc1ccc(CC)cc1	ZINC000085650729	166139972	/nfs/dbraw/zinc/13/99/72/166139972.db2.gz	UWBHKRUUXQMUTK-UHFFFAOYSA-N	0	0	180.678	3.544	50	30		AHEARN
C=C[C@H](C)/C=C\CCCCC	ZINC000095611678	166217841	/nfs/dbraw/zinc/21/78/41/166217841.db2.gz	JBODUODUCFBOBX-JUDLJHIGSA-N	0	0	152.281	3.945	50	30		AHEARN
C=C[C@@H](C)/C=C\CCCCC	ZINC000095611679	171197895	/nfs/dbraw/zinc/19/78/95/171197895.db2.gz	JBODUODUCFBOBX-DWOQACPDSA-N	0	0	152.281	3.945	50	30		AHEARN
C=C(C)/C=C/CCc1ccccc1	ZINC000095611750	166112271	/nfs/dbraw/zinc/11/22/71/166112271.db2.gz	IFTSUFVUGJSAKU-SOFGYWHQSA-N	0	0	172.271	3.752	50	30		AHEARN
CCCCCCCc1ccco1	ZINC000095619429	343684273	/nfs/dbraw/zinc/68/42/73/343684273.db2.gz	BHTUFJXTYNLISA-UHFFFAOYSA-N	0	0	166.264	3.793	50	30	endogenous,in-man	AHEARN
CCCCCCC[C@@H]1CCC/C1=N\O	ZINC000095682078	343685568	/nfs/dbraw/zinc/68/55/68/343685568.db2.gz	QKTMJYBDXVBHRN-GXZRWPEMSA-N	0	0	197.322	3.977	50	30		AHEARN
CCCCCCC[C@H]1CCC/C1=N\O	ZINC000095682079	343685477	/nfs/dbraw/zinc/68/54/77/343685477.db2.gz	QKTMJYBDXVBHRN-UMAGAQSHSA-N	0	0	197.322	3.977	50	30		AHEARN
CCCCCCC[C@H]1CCCC[C@H]1O	ZINC000095686543	166851417	/nfs/dbraw/zinc/85/14/17/166851417.db2.gz	KTSGYYQWXHRWGV-QWHCGFSZSA-N	0	0	198.350	3.898	50	30		AHEARN
CCCCCCCCCS	ZINC000095736258	171137982	/nfs/dbraw/zinc/13/79/82/171137982.db2.gz	ZVEZMVFBMOOHAT-UHFFFAOYSA-N	0	0	160.326	3.667	50	30		AHEARN
C=C(CCCC)CCCC	ZINC000098175101	166134202	/nfs/dbraw/zinc/13/42/02/166134202.db2.gz	SEFXBCYTMUNYFC-UHFFFAOYSA-N	0	0	140.270	3.923	50	30		AHEARN
CCCCCCC[C@@H](O)CCC	ZINC000100004985	343708299	/nfs/dbraw/zinc/70/82/99/343708299.db2.gz	FNORHVDKJWGANC-NSHDSACASA-N	0	0	172.312	3.508	50	30		AHEARN
C#C[C@@](C)(O)CCCCCCCCC	ZINC000100021942	166037168	/nfs/dbraw/zinc/03/71/68/166037168.db2.gz	INASARODRJUTTN-CYBMUJFWSA-N	0	0	196.334	3.511	50	30		AHEARN
C/C=C/C(=O)[C@@H]1C(C)=CCCC1(C)C	ZINC000100042652	207354839	/nfs/dbraw/zinc/35/48/39/207354839.db2.gz	CRIGTVCBMUKRSL-PZBABLGHSA-N	0	0	192.302	3.514	50	30	in-vitro	AHEARN
C/C=C/C(=O)[C@H]1C(C)=CCCC1(C)C	ZINC000100042655	207354817	/nfs/dbraw/zinc/35/48/17/207354817.db2.gz	CRIGTVCBMUKRSL-HOSRBBHYSA-N	0	0	192.302	3.514	50	30	in-vitro	AHEARN
C/C=C/C(=O)C1=C(C)CCCC1(C)C	ZINC000100042658	207354765	/nfs/dbraw/zinc/35/47/65/207354765.db2.gz	BGTBFNDXYDYBEY-FNORWQNLSA-N	0	0	192.302	3.658	50	30	endogenous,in-man	AHEARN
CCCCCCC[C@@H]1CCC/C1=N/O	ZINC000100046555	343709598	/nfs/dbraw/zinc/70/95/98/343709598.db2.gz	QKTMJYBDXVBHRN-LPJIALBHSA-N	0	0	197.322	3.977	50	30		AHEARN
CCCCCCC[C@H]1CCC/C1=N/O	ZINC000100046557	343709507	/nfs/dbraw/zinc/70/95/07/343709507.db2.gz	QKTMJYBDXVBHRN-IBPBOOLHSA-N	0	0	197.322	3.977	50	30		AHEARN
C=C[C@@H]1CC[C@H](C=C)[C@@H](C=C)C1	ZINC000100049334	166215284	/nfs/dbraw/zinc/21/52/84/166215284.db2.gz	KTRQRAQRHBLCSQ-WOPDTQHZSA-N	0	0	162.276	3.577	50	30		AHEARN
C=C[C@@H]1CC[C@@H](C=C)[C@@H](C=C)C1	ZINC000100049337	166215343	/nfs/dbraw/zinc/21/53/43/166215343.db2.gz	KTRQRAQRHBLCSQ-UTUOFQBUSA-N	0	0	162.276	3.577	50	30		AHEARN
CC(=O)/C=C\[C@@H]1C(C)=CCCC1(C)C	ZINC000100061628	166233731	/nfs/dbraw/zinc/23/37/31/166233731.db2.gz	UZFLPKAIBPNNCA-QDZRJHCZSA-N	0	0	192.302	3.514	50	30		AHEARN
CC(=O)/C=C\[C@H]1C(C)=CCCC1(C)C	ZINC000100061629	166233795	/nfs/dbraw/zinc/23/37/95/166233795.db2.gz	UZFLPKAIBPNNCA-KRZKBDHCSA-N	0	0	192.302	3.514	50	30		AHEARN
C/C(=N/c1ccccc1)c1ccccc1	ZINC000100061738	166054553	/nfs/dbraw/zinc/05/45/53/166054553.db2.gz	CBXWICRJSHEQJT-QINSGFPZSA-N	0	0	195.265	3.827	50	30		AHEARN
Cc1ccc(/N=C/c2ccccc2)cc1	ZINC000100096964	168797623	/nfs/dbraw/zinc/79/76/23/168797623.db2.gz	MSFVFFZPHJPOHP-RVDMUPIBSA-N	0	0	195.265	3.746	50	30		AHEARN
CCCCCCCCSCC#N	ZINC000100245964	166850356	/nfs/dbraw/zinc/85/03/56/166850356.db2.gz	KKRODIVTOWIBEJ-UHFFFAOYSA-N	0	0	185.336	3.604	50	30		AHEARN
O/N=C1/CCCC[C@H]1C1=CCCCC1	ZINC000100673853	169313847	/nfs/dbraw/zinc/31/38/47/169313847.db2.gz	JLYUBVMJQIJNTF-IBPBOOLHSA-N	0	0	193.290	3.507	50	30		AHEARN
O/N=C1/CCCC[C@@H]1C1=CCCCC1	ZINC000100673857	169313915	/nfs/dbraw/zinc/31/39/15/169313915.db2.gz	JLYUBVMJQIJNTF-LPJIALBHSA-N	0	0	193.290	3.507	50	30		AHEARN
CCCCCCCC1=NCCCS1	ZINC000101172069	171162800	/nfs/dbraw/zinc/16/28/00/171162800.db2.gz	WLDQUSREIMHKLA-UHFFFAOYSA-N	0	0	199.363	3.882	50	30		AHEARN
CCCCCC/C=C\[C@H](O)CC(C)C	ZINC000102311892	343725920	/nfs/dbraw/zinc/72/59/20/343725920.db2.gz	UJGUKHXDMCEZPY-XPSMFNQNSA-N	0	0	198.350	3.920	50	30		AHEARN
CCCCCC/C=C\[C@@H](O)CC(C)C	ZINC000102311894	166848355	/nfs/dbraw/zinc/84/83/55/166848355.db2.gz	UJGUKHXDMCEZPY-ASCRHOAZSA-N	0	0	198.350	3.920	50	30		AHEARN
C#C[Si](C(C)C)(C(C)C)C(C)C	ZINC000169743311	166040497	/nfs/dbraw/zinc/04/04/97/166040497.db2.gz	KZGWPHUWNWRTEP-UHFFFAOYSA-N	0	0	182.383	3.838	50	30		AHEARN
C[Si](C)(C)C/C=C/CCCC#N	ZINC000169836301	351771875	/nfs/dbraw/zinc/77/18/75/351771875.db2.gz	FUPQWABSPWXMHG-SOFGYWHQSA-N	0	0	181.355	3.575	50	30		AHEARN
C=C[C@@H](c1ccccc1)[Si](C)(C)C	ZINC000169838394	166215332	/nfs/dbraw/zinc/21/53/32/166215332.db2.gz	MQRQMJAUZZDRMI-LBPRGKRZSA-N	0	0	190.362	3.834	50	30		AHEARN
C=C[C@H](c1ccccc1)[Si](C)(C)C	ZINC000169838396	166219850	/nfs/dbraw/zinc/21/98/50/166219850.db2.gz	MQRQMJAUZZDRMI-GFCCVEGCSA-N	0	0	190.362	3.834	50	30		AHEARN
C=C(C[Si](C)(C)C)[Si](C)(C)C	ZINC000170155917	171165844	/nfs/dbraw/zinc/16/58/44/171165844.db2.gz	UNGXKSVOMSCMCE-UHFFFAOYSA-N	0	0	186.447	3.758	50	30		AHEARN
C=CC[Si](C)(CC=C)CC=C	ZINC000195761274	166207231	/nfs/dbraw/zinc/20/72/31/166207231.db2.gz	JFCCVNTYPIUJDJ-UHFFFAOYSA-N	0	0	166.340	3.623	50	30		AHEARN
C=CC[Si](CC)(CC)CC	ZINC000195847132	166206834	/nfs/dbraw/zinc/20/68/34/166206834.db2.gz	SVGQCVJXVAMCPM-UHFFFAOYSA-N	0	0	156.345	3.681	50	30		AHEARN
C=CC[Si](C)(C)C(C)(C)C	ZINC000195892511	166206912	/nfs/dbraw/zinc/20/69/12/166206912.db2.gz	KALUNQGXJIFEDG-UHFFFAOYSA-N	0	0	156.345	3.681	50	30		AHEARN
Cc1ccc(-c2ccsc2C#N)cc1	ZINC000220383895	538194929	/nfs/dbraw/zinc/19/49/29/538194929.db2.gz	HUALTGNBWADRQA-UHFFFAOYSA-N	0	0	199.278	3.595	50	30		AHEARN
C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1CC(C)C	ZINC000229742122	166130002	/nfs/dbraw/zinc/13/00/02/166130002.db2.gz	REJQPVBZMKPAAI-FRRDWIJNSA-N	0	0	196.334	3.792	50	30		AHEARN
C=C(C)[C@@H]1CC[C@H](C)O[C@@H]1CC(C)C	ZINC000229742132	166128866	/nfs/dbraw/zinc/12/88/66/166128866.db2.gz	REJQPVBZMKPAAI-RWMBFGLXSA-N	0	0	196.334	3.792	50	30		AHEARN
CC(CC(C)(C)C1CCCCC1)=NO	ZINC000252677937	344907907	/nfs/dbraw/zinc/90/79/07/344907907.db2.gz	BIMSDICOWVHGGB-UHFFFAOYSA-N	0	0	197.322	3.833	50	30		AHEARN
Cc1ccc(N=Cc2ccccc2)cc1	ZINC000253529442	491045872	/nfs/dbraw/zinc/04/58/72/491045872.db2.gz	MSFVFFZPHJPOHP-UHFFFAOYSA-N	0	0	195.265	3.746	50	30		AHEARN
Fc1ccc(C=Nc2ccccc2)cc1	ZINC000255004075	171196483	/nfs/dbraw/zinc/19/64/83/171196483.db2.gz	MPRONVWLCPZXOB-UHFFFAOYSA-N	0	0	199.228	3.576	50	30		AHEARN
C=COC(=C)CCCCC(=C)OC=C	ZINC000390822294	519294605	/nfs/dbraw/zinc/29/46/05/519294605.db2.gz	BJWWIJKXIIGGJQ-UHFFFAOYSA-N	0	0	194.274	3.894	50	30		AHEARN
Cc1cccc(-c2ccsc2C#N)c1	ZINC000725244969	537895392	/nfs/dbraw/zinc/89/53/92/537895392.db2.gz	CJJQOCNJUUHJRQ-UHFFFAOYSA-N	0	0	199.278	3.595	50	30		AHEARN
Cc1ccccc1-c1ccsc1C#N	ZINC000725245047	537895352	/nfs/dbraw/zinc/89/53/52/537895352.db2.gz	DYOXTMXLZFKCQG-UHFFFAOYSA-N	0	0	199.278	3.595	50	30		AHEARN