smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCC(=O)CCCC	ZINC000001605989	342951640	/nfs/dbraw/zinc/95/16/40/342951640.db2.gz	VCTJSLKBPLOIOT-UHFFFAOYSA-N	0	0	198.350	4.496	10	30		AIEERN
CCCCCCCC(=O)CCCCC	ZINC000001606036	342951683	/nfs/dbraw/zinc/95/16/83/342951683.db2.gz	KPVFRXPKBAAIIE-UHFFFAOYSA-N	0	0	198.350	4.496	10	30		AIEERN
C=C=CCCCCCCCC	ZINC000001765456	342964512	/nfs/dbraw/zinc/96/45/12/342964512.db2.gz	OWXPSFAORFVXRJ-UHFFFAOYSA-N	0	0	152.281	4.078	10	30		AIEERN
C=CCC[C@@H](CC)CCCC	ZINC000002564095	166170889	/nfs/dbraw/zinc/17/08/89/166170889.db2.gz	FERQWJMFSVKKGT-LLVKDONJSA-N	0	0	154.297	4.169	10	30		AIEERN
CCCCCCC[C@H](C)CC	ZINC000002564116	342977211	/nfs/dbraw/zinc/97/72/11/342977211.db2.gz	JJRUZTXRDDMYGM-LLVKDONJSA-N	0	0	156.313	4.393	10	30	endogenous,in-man	AIEERN
CCC#CCCCCCCCC	ZINC000002564127	171007453	/nfs/dbraw/zinc/00/74/53/171007453.db2.gz	ZFAGQZXKTQFQLE-UHFFFAOYSA-N	0	0	166.308	4.150	10	30		AIEERN
CCCCCCCCC(=O)C(C)(C)C	ZINC000003070209	572832952	/nfs/dbraw/zinc/83/29/52/572832952.db2.gz	UMOAPENYQAYRQB-UHFFFAOYSA-N	0	0	198.350	4.352	10	30		AIEERN
O=CC1CCCCCCCCCCC1	ZINC000005189305	169395867	/nfs/dbraw/zinc/39/58/67/169395867.db2.gz	KIYUNVUWDQKWPJ-UHFFFAOYSA-N	0	0	196.334	4.106	10	30		AIEERN
CC(C)(C)C[C@H](S)c1ccccc1	ZINC000005283969	583142936	/nfs/dbraw/zinc/14/29/36/583142936.db2.gz	YOZNDVJMGKYBDP-NSHDSACASA-N	0	0	194.343	4.094	10	30		AIEERN
CC(C)(C)C[C@@H](S)c1ccccc1	ZINC000005283972	583142976	/nfs/dbraw/zinc/14/29/76/583142976.db2.gz	YOZNDVJMGKYBDP-LLVKDONJSA-N	0	0	194.343	4.094	10	30		AIEERN
C=CC[C@H](CC)Sc1ccccc1	ZINC000005337042	166203852	/nfs/dbraw/zinc/20/38/52/166203852.db2.gz	IHVGRAREKYJEGW-NSHDSACASA-N	0	0	192.327	4.133	10	30		AIEERN
C=CC[C@@H](CC)Sc1ccccc1	ZINC000005337406	166199072	/nfs/dbraw/zinc/19/90/72/166199072.db2.gz	IHVGRAREKYJEGW-LLVKDONJSA-N	0	0	192.327	4.133	10	30		AIEERN
C=CCCCCCCCCC[C@@H](C)O	ZINC000014772220	571758260	/nfs/dbraw/zinc/75/82/60/571758260.db2.gz	FXLCUSXGVHBSCJ-CYBMUJFWSA-N	0	0	198.350	4.064	10	30		AIEERN
C=CCCCCCCCCCC(C)=O	ZINC000014772227	171167500	/nfs/dbraw/zinc/16/75/00/171167500.db2.gz	UYCZPLKICNDOCL-UHFFFAOYSA-N	0	0	196.334	4.272	10	30	in-vitro	AIEERN
C=C(C)CCC[C@H](C)CCCC(C)=O	ZINC000033608571	573523125	/nfs/dbraw/zinc/52/31/25/573523125.db2.gz	CGOWGZULHZMBBC-LBPRGKRZSA-N	0	0	196.334	4.128	10	30		AIEERN
C=C(C)CCC[C@@H](C)CCCC(C)=O	ZINC000033608573	573522325	/nfs/dbraw/zinc/52/23/25/573522325.db2.gz	CGOWGZULHZMBBC-GFCCVEGCSA-N	0	0	196.334	4.128	10	30		AIEERN
C=CCCCCCCC/C=C/CC#N	ZINC000033985447	171052240	/nfs/dbraw/zinc/05/22/40/171052240.db2.gz	DBWSGRFEGVADLQ-ZHACJKMWSA-N	0	0	191.318	4.373	10	30		AIEERN
N#CC1(C2CCCCC2)CCCCC1	ZINC000034213787	171054088	/nfs/dbraw/zinc/05/40/88/171054088.db2.gz	BEHIDVHWDQNWQN-UHFFFAOYSA-N	0	0	191.318	4.041	10	30		AIEERN
CC[C@H](C)CCCCCCCCC=O	ZINC000035940145	325599508	/nfs/dbraw/zinc/59/95/08/325599508.db2.gz	LBPCQRKBYWKMBM-ZDUSSCGKSA-N	0	0	198.350	4.352	10	30		AIEERN
N#CC1CCCCCCCCCCC1	ZINC000037245604	169092944	/nfs/dbraw/zinc/09/29/44/169092944.db2.gz	ZXTVLQULZBJINK-UHFFFAOYSA-N	0	0	193.334	4.431	10	30		AIEERN
O=C1/C=C/CCCCCCCCCC1	ZINC000038251704	169365853	/nfs/dbraw/zinc/36/58/53/169365853.db2.gz	GPZWCHONRYSILX-PKNBQFBNSA-N	0	0	194.318	4.026	10	30		AIEERN
CC(C)CCCCCCCCCC=O	ZINC000038605440	166439333	/nfs/dbraw/zinc/43/93/33/166439333.db2.gz	OUFCBJZGDJFSIK-UHFFFAOYSA-N	0	0	198.350	4.352	10	30	in-vitro	AIEERN
C=Nc1c(C(C)C)cccc1C(C)C	ZINC000039117169	573546014	/nfs/dbraw/zinc/54/60/14/573546014.db2.gz	IWYUZFYFBBWRRU-UHFFFAOYSA-N	0	0	189.302	4.266	10	30		AIEERN
CCCCCC[C@H](S)CCCC	ZINC000039256157	571796801	/nfs/dbraw/zinc/79/68/01/571796801.db2.gz	AOGOQGQSBHQWTI-LLVKDONJSA-N	0	0	188.380	4.445	10	30		AIEERN
CCCCCC[C@@H](S)CCCC	ZINC000039256158	571792494	/nfs/dbraw/zinc/79/24/94/571792494.db2.gz	AOGOQGQSBHQWTI-NSHDSACASA-N	0	0	188.380	4.445	10	30		AIEERN
C1OC12CCCCCCCCCCC2	ZINC000040169775	166090418	/nfs/dbraw/zinc/09/04/18/166090418.db2.gz	VFBHDCNVUNWDTC-UHFFFAOYSA-N	0	0	196.334	4.060	10	30		AIEERN
SCCCCCCC1CCCC1	ZINC000043199399	343250610	/nfs/dbraw/zinc/25/06/10/343250610.db2.gz	RURUSDJHKYMCJU-UHFFFAOYSA-N	0	0	186.364	4.057	10	30		AIEERN
CCCCCCC#Cc1cccs1	ZINC000043544060	343255100	/nfs/dbraw/zinc/25/51/00/343255100.db2.gz	YOUHYDPDOBFDCD-UHFFFAOYSA-N	0	0	192.327	4.070	10	30		AIEERN
C=CCCCCCCCCCS	ZINC000044185583	171152391	/nfs/dbraw/zinc/15/23/91/171152391.db2.gz	SCHSUGYJBLKWQZ-UHFFFAOYSA-N	0	0	186.364	4.223	10	30		AIEERN
CCCCCCCCC/C=C/C(C)=O	ZINC000049781089	171218514	/nfs/dbraw/zinc/21/85/14/171218514.db2.gz	HVDXPWBGDAVMSY-VAWYXSNFSA-N	0	0	196.334	4.272	10	30		AIEERN
C=CC(c1ccccc1)c1ccccc1	ZINC000059145183	343342633	/nfs/dbraw/zinc/34/26/33/343342633.db2.gz	MUFTXXUPGWDJLU-UHFFFAOYSA-N	0	0	194.277	4.005	10	30		AIEERN
CCCCCC(S)CCCCC	ZINC000059235027	629908684	/nfs/dbraw/zinc/90/86/84/629908684.db2.gz	YDGJYPOBGPVUFU-UHFFFAOYSA-N	0	0	188.380	4.445	10	30		AIEERN
CCCCCCCCCCC	ZINC000059436535	343344710	/nfs/dbraw/zinc/34/47/10/343344710.db2.gz	XIEDQQMPKHNRLT-UHFFFAOYSA-N	0	0	155.305	4.351	10	30		AIEERN
C=CCCCCCCCCC	ZINC000059447640	343344713	/nfs/dbraw/zinc/34/47/13/343344713.db2.gz	SXOKBMPLZQRRCY-UHFFFAOYSA-N	0	0	153.289	4.127	10	30		AIEERN
CCCCCCCC/C=C\CCC=O	ZINC000059725498	571968849	/nfs/dbraw/zinc/96/88/49/571968849.db2.gz	SMJHEMUFVYWLOU-KTKRTIGZSA-N	0	0	196.334	4.272	10	30		AIEERN
C=C(C)C1(C)C2CC3CC(C2)CC1C3	ZINC000071326017	166113490	/nfs/dbraw/zinc/11/34/90/166113490.db2.gz	JFZVQLPXHHOBED-UHFFFAOYSA-N	0	0	190.330	4.025	10	30		AIEERN
C=C[C@H](C)Cc1ccc(CCC)cc1	ZINC000078036381	573347736	/nfs/dbraw/zinc/34/77/36/573347736.db2.gz	FZBKJMRPUVNUGT-LBPRGKRZSA-N	0	0	188.314	4.004	10	30		AIEERN
C=C[C@@H](C)Cc1ccc(CCC)cc1	ZINC000078036383	573347491	/nfs/dbraw/zinc/34/74/91/573347491.db2.gz	FZBKJMRPUVNUGT-GFCCVEGCSA-N	0	0	188.314	4.004	10	30		AIEERN
C=CCCCCC1(C)CCCC1	ZINC000078175474	573734302	/nfs/dbraw/zinc/73/43/02/573734302.db2.gz	NJHZHIZLBYIBBX-UHFFFAOYSA-N	0	0	166.308	4.313	10	30		AIEERN
C=CCCCCC1CCCCC1	ZINC000078279655	343582430	/nfs/dbraw/zinc/58/24/30/343582430.db2.gz	KGJDENUFWDGCFF-UHFFFAOYSA-N	0	0	166.308	4.313	10	30		AIEERN
CCCCCCC/C=C\Cl	ZINC000078591078	573736161	/nfs/dbraw/zinc/73/61/61/573736161.db2.gz	DPFHKZQZYLXEKH-HJWRWDBZSA-N	0	0	160.688	4.099	10	30		AIEERN
C=C(C)CC12CC3CC(CC(C3)C1)C2	ZINC000079031207	166117653	/nfs/dbraw/zinc/11/76/53/166117653.db2.gz	OIMTZKRZXWKXOB-UHFFFAOYSA-N	0	0	190.330	4.169	10	30		AIEERN
C=C/C=C\CCCCCCCC	ZINC000079425335	573831269	/nfs/dbraw/zinc/83/12/69/573831269.db2.gz	VUIFFVOKIWOJBA-ALCCZGGFSA-N	0	0	166.308	4.479	10	30		AIEERN
CCCCCCCC(C)(C)S	ZINC000079565707	343589071	/nfs/dbraw/zinc/58/90/71/343589071.db2.gz	CXAQLKBZAORQNK-UHFFFAOYSA-N	0	0	174.353	4.055	10	30		AIEERN
C=CCC[C@H](CC)CCCC	ZINC000079638602	166169988	/nfs/dbraw/zinc/16/99/88/166169988.db2.gz	FERQWJMFSVKKGT-NSHDSACASA-N	0	0	154.297	4.169	10	30		AIEERN
C=CCCCCCCCCCCC=O	ZINC000079798010	573239491	/nfs/dbraw/zinc/23/94/91/573239491.db2.gz	NNIGUEYKNYGPNH-UHFFFAOYSA-N	0	0	196.334	4.272	10	30		AIEERN
Cc1cccc(N=C2CCCCC2)c1	ZINC000080299900	573886560	/nfs/dbraw/zinc/88/65/60/573886560.db2.gz	LNZRPXIPTBKDDA-UHFFFAOYSA-N	0	0	187.286	4.032	10	30		AIEERN
C=CCOCCCCCCCCCC	ZINC000081218970	573808460	/nfs/dbraw/zinc/80/84/60/573808460.db2.gz	DOUNTOLJWLULAG-UHFFFAOYSA-N	0	0	198.350	4.330	10	30		AIEERN
C=C(C)c1ccc(-c2ccccc2)cc1	ZINC000082762084	166131383	/nfs/dbraw/zinc/13/13/83/166131383.db2.gz	STSHXUNZIQVXJL-UHFFFAOYSA-N	0	0	194.277	4.387	10	30		AIEERN
N#CC1(CC2CCCC2)CCCCC1	ZINC000083775504	573623312	/nfs/dbraw/zinc/62/33/12/573623312.db2.gz	NAEYSYGEHOQTJC-UHFFFAOYSA-N	0	0	191.318	4.041	10	30		AIEERN
CCCCCC1(C#N)CCCCC1	ZINC000083775509	572405362	/nfs/dbraw/zinc/40/53/62/572405362.db2.gz	JBNULLDXEMTVNK-UHFFFAOYSA-N	0	0	179.307	4.041	10	30		AIEERN
CC(C)(C)CCC1(C#N)CCCCC1	ZINC000083775514	573621404	/nfs/dbraw/zinc/62/14/04/573621404.db2.gz	OWGCYOMKKUDXAO-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCCCC1(C#N)CCCCC1	ZINC000083775534	572404621	/nfs/dbraw/zinc/40/46/21/572404621.db2.gz	WAQASYVFCPUTJH-UHFFFAOYSA-N	0	0	193.334	4.431	10	30		AIEERN
CCC[C@@H](C)CC1(C#N)CCCCC1	ZINC000083775555	573625090	/nfs/dbraw/zinc/62/50/90/573625090.db2.gz	NJIDLAXJTUECHE-GFCCVEGCSA-N	0	0	193.334	4.287	10	30		AIEERN
CCC[C@H](C)CC1(C#N)CCCCC1	ZINC000083775556	572405781	/nfs/dbraw/zinc/40/57/81/572405781.db2.gz	NJIDLAXJTUECHE-LBPRGKRZSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCC[C@@H](CC)CC(C)(C)C#N	ZINC000083775589	572406315	/nfs/dbraw/zinc/40/63/15/572406315.db2.gz	SZPGHIFWOYOSBK-LLVKDONJSA-N	0	0	181.323	4.143	10	30		AIEERN
CCCC[C@H](CC)CC(C)(C)C#N	ZINC000083775590	572406034	/nfs/dbraw/zinc/40/60/34/572406034.db2.gz	SZPGHIFWOYOSBK-NSHDSACASA-N	0	0	181.323	4.143	10	30		AIEERN
CCCCCCC1(C#N)CCCC1	ZINC000083775630	572406127	/nfs/dbraw/zinc/40/61/27/572406127.db2.gz	ZVGQAKUKFBSDLX-UHFFFAOYSA-N	0	0	179.307	4.041	10	30		AIEERN
CCCC[C@@H](CC)CC1(C#N)CCC1	ZINC000083775984	572405919	/nfs/dbraw/zinc/40/59/19/572405919.db2.gz	AKPNBYRWPBGTHO-GFCCVEGCSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCC[C@H](CC)CC1(C#N)CCC1	ZINC000083775985	572404247	/nfs/dbraw/zinc/40/42/47/572404247.db2.gz	AKPNBYRWPBGTHO-LBPRGKRZSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC[C@]1(C#N)CCC[C@H](C)C1	ZINC000083776051	572405342	/nfs/dbraw/zinc/40/53/42/572405342.db2.gz	JUQRZOXUUUZHMN-STQMWFEESA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC[C@@]1(C#N)CCC[C@H](C)C1	ZINC000083776052	572404149	/nfs/dbraw/zinc/40/41/49/572404149.db2.gz	JUQRZOXUUUZHMN-QWHCGFSZSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC[C@]1(C#N)CCC[C@@H](C)C1	ZINC000083776053	572405944	/nfs/dbraw/zinc/40/59/44/572405944.db2.gz	JUQRZOXUUUZHMN-OLZOCXBDSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC[C@@]1(C#N)CCC[C@@H](C)C1	ZINC000083776054	572405293	/nfs/dbraw/zinc/40/52/93/572405293.db2.gz	JUQRZOXUUUZHMN-CHWSQXEVSA-N	0	0	193.334	4.287	10	30		AIEERN
CC(C)CC[C@@]1(C#N)CCC[C@@H](C)C1	ZINC000083776075	573623609	/nfs/dbraw/zinc/62/36/09/573623609.db2.gz	XMKRWGOKDYOCAH-OLZOCXBDSA-N	0	0	193.334	4.143	10	30		AIEERN
CC(C)CC[C@@]1(C#N)CCC[C@H](C)C1	ZINC000083776076	573625873	/nfs/dbraw/zinc/62/58/73/573625873.db2.gz	XMKRWGOKDYOCAH-STQMWFEESA-N	0	0	193.334	4.143	10	30		AIEERN
CC(C)CC[C@]1(C#N)CCC[C@@H](C)C1	ZINC000083776077	573624386	/nfs/dbraw/zinc/62/43/86/573624386.db2.gz	XMKRWGOKDYOCAH-CHWSQXEVSA-N	0	0	193.334	4.143	10	30		AIEERN
CC(C)CC[C@]1(C#N)CCC[C@H](C)C1	ZINC000083776078	573622615	/nfs/dbraw/zinc/62/26/15/573622615.db2.gz	XMKRWGOKDYOCAH-QWHCGFSZSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H](C)C[C@]1(C#N)CCC[C@H](C)C1	ZINC000083776164	573621345	/nfs/dbraw/zinc/62/13/45/573621345.db2.gz	AYXAAQCIJVCVJU-RWMBFGLXSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H](C)C[C@@]1(C#N)CCC[C@H](C)C1	ZINC000083776166	573622700	/nfs/dbraw/zinc/62/27/00/573622700.db2.gz	AYXAAQCIJVCVJU-AVGNSLFASA-N	0	0	193.334	4.143	10	30		AIEERN
CCCCCC1(C#N)CCC(C)CC1	ZINC000083776201	572404703	/nfs/dbraw/zinc/40/47/03/572404703.db2.gz	HJSVYPKWCKVWGH-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
CC(C)CCC1(C#N)CCC(C)CC1	ZINC000083776208	573626268	/nfs/dbraw/zinc/62/62/68/573626268.db2.gz	UVRGTPNFAHSZPA-UHFFFAOYSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@H](C)CC1(C#N)CCC(C)CC1	ZINC000083776231	573623867	/nfs/dbraw/zinc/62/38/67/573623867.db2.gz	FWEHHMLUEOUAJF-PNESKVBLSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H](C)CC1(C#N)CCC(C)CC1	ZINC000083776232	573623397	/nfs/dbraw/zinc/62/33/97/573623397.db2.gz	FWEHHMLUEOUAJF-HIFPTAJRSA-N	0	0	193.334	4.143	10	30		AIEERN
CCCCC1(C#N)CCC(CC)CC1	ZINC000083778139	572406718	/nfs/dbraw/zinc/40/67/18/572406718.db2.gz	JKOPRBNFSKWKAT-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
CCC1CCC(C#N)(CC(C)C)CC1	ZINC000083778141	573629974	/nfs/dbraw/zinc/62/99/74/573629974.db2.gz	XXCUCOVWOVDARD-UHFFFAOYSA-N	0	0	193.334	4.143	10	30		AIEERN
CCCCC1(C#N)CCC(C)(C)CC1	ZINC000083778472	573630344	/nfs/dbraw/zinc/63/03/44/573630344.db2.gz	RNLPGUQQPSBLEZ-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
CC(C)CC1(C#N)CCC(C)(C)CC1	ZINC000083778474	573627751	/nfs/dbraw/zinc/62/77/51/573627751.db2.gz	XJKUKPAQOSIQBX-UHFFFAOYSA-N	0	0	193.334	4.143	10	30		AIEERN
CCCCCC1(C#N)CCCCCC1	ZINC000083778979	572408257	/nfs/dbraw/zinc/40/82/57/572408257.db2.gz	BZRQQWYEYYESDN-UHFFFAOYSA-N	0	0	193.334	4.431	10	30		AIEERN
CC(C)CCC1(C#N)CCCCCC1	ZINC000083778986	573630996	/nfs/dbraw/zinc/63/09/96/573630996.db2.gz	ROBRSARGUSDXIA-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC1(C#N)CCCCCC1	ZINC000083778988	573627644	/nfs/dbraw/zinc/62/76/44/573627644.db2.gz	HKHHJMCDVNBVCD-UHFFFAOYSA-N	0	0	179.307	4.041	10	30		AIEERN
CC[C@@H](C)CC1(C#N)CCCCCC1	ZINC000083779008	573629655	/nfs/dbraw/zinc/62/96/55/573629655.db2.gz	BJQJLLRLVGKABV-GFCCVEGCSA-N	0	0	193.334	4.287	10	30		AIEERN
CC[C@H](C)CC1(C#N)CCCCCC1	ZINC000083779009	573630562	/nfs/dbraw/zinc/63/05/62/573630562.db2.gz	BJQJLLRLVGKABV-LBPRGKRZSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCC1CCC(C#N)(CCC)CC1	ZINC000083780199	572408956	/nfs/dbraw/zinc/40/89/56/572408956.db2.gz	KJOOEKCSDJZGSQ-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCC1(C#N)CCC(C(C)C)CC1	ZINC000083780266	573629352	/nfs/dbraw/zinc/62/93/52/573629352.db2.gz	RSCJVSUAFNQEFU-UHFFFAOYSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC1(C#N)CCC(C(C)(C)C)CC1	ZINC000083781540	573631244	/nfs/dbraw/zinc/63/12/44/573631244.db2.gz	ATNDKONEWXUZOA-UHFFFAOYSA-N	0	0	193.334	4.143	10	30		AIEERN
CCCC[C@]1(C#N)CCC[C@H](CC)C1	ZINC000083781657	572407741	/nfs/dbraw/zinc/40/77/41/572407741.db2.gz	YYAKFNACUWZECM-STQMWFEESA-N	0	0	193.334	4.287	10	30		AIEERN
CCCC[C@@]1(C#N)CCC[C@H](CC)C1	ZINC000083781659	572410208	/nfs/dbraw/zinc/41/02/08/572410208.db2.gz	YYAKFNACUWZECM-QWHCGFSZSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCC[C@]1(C#N)CCC[C@@H](CC)C1	ZINC000083781660	572409833	/nfs/dbraw/zinc/40/98/33/572409833.db2.gz	YYAKFNACUWZECM-OLZOCXBDSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCC[C@@]1(C#N)CCC[C@@H](CC)C1	ZINC000083781662	572407956	/nfs/dbraw/zinc/40/79/56/572407956.db2.gz	YYAKFNACUWZECM-CHWSQXEVSA-N	0	0	193.334	4.287	10	30		AIEERN
CC[C@@H]1CCC[C@](C#N)(CC(C)C)C1	ZINC000083781679	573631086	/nfs/dbraw/zinc/63/10/86/573631086.db2.gz	PMXHTVLDEQQXBD-OLZOCXBDSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H]1CCC[C@](C#N)(CC(C)C)C1	ZINC000083781681	573628804	/nfs/dbraw/zinc/62/88/04/573628804.db2.gz	PMXHTVLDEQQXBD-STQMWFEESA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@H]1CCC[C@@](C#N)(CC(C)C)C1	ZINC000083781683	573628322	/nfs/dbraw/zinc/62/83/22/573628322.db2.gz	PMXHTVLDEQQXBD-CHWSQXEVSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H]1CCC[C@@](C#N)(CC(C)C)C1	ZINC000083781685	573630128	/nfs/dbraw/zinc/63/01/28/573630128.db2.gz	PMXHTVLDEQQXBD-QWHCGFSZSA-N	0	0	193.334	4.143	10	30		AIEERN
CCCCCC[C@]1(C#N)CC[C@H](C)C1	ZINC000083781815	573629667	/nfs/dbraw/zinc/62/96/67/573629667.db2.gz	RVVUUVRGZBHTOA-STQMWFEESA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCCC[C@@]1(C#N)CC[C@H](C)C1	ZINC000083781817	572409813	/nfs/dbraw/zinc/40/98/13/572409813.db2.gz	RVVUUVRGZBHTOA-QWHCGFSZSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCCC[C@]1(C#N)CC[C@@H](C)C1	ZINC000083781819	572408700	/nfs/dbraw/zinc/40/87/00/572408700.db2.gz	RVVUUVRGZBHTOA-OLZOCXBDSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCCC[C@@]1(C#N)CC[C@@H](C)C1	ZINC000083781821	572408240	/nfs/dbraw/zinc/40/82/40/572408240.db2.gz	RVVUUVRGZBHTOA-CHWSQXEVSA-N	0	0	193.334	4.287	10	30		AIEERN
C[C@@H]1CC[C@](C#N)(CCC(C)(C)C)C1	ZINC000083781981	573627341	/nfs/dbraw/zinc/62/73/41/573627341.db2.gz	GKGACWXBRINATC-YPMHNXCESA-N	0	0	193.334	4.143	10	30		AIEERN
C[C@H]1CC[C@](C#N)(CCC(C)(C)C)C1	ZINC000083781983	573628423	/nfs/dbraw/zinc/62/84/23/573628423.db2.gz	GKGACWXBRINATC-AAEUAGOBSA-N	0	0	193.334	4.143	10	30		AIEERN
C[C@@H]1CC[C@@](C#N)(CCC(C)(C)C)C1	ZINC000083781985	573630854	/nfs/dbraw/zinc/63/08/54/573630854.db2.gz	GKGACWXBRINATC-DGCLKSJQSA-N	0	0	193.334	4.143	10	30		AIEERN
C[C@H]1CC[C@@](C#N)(CCC(C)(C)C)C1	ZINC000083781988	573629673	/nfs/dbraw/zinc/62/96/73/573629673.db2.gz	GKGACWXBRINATC-WCQYABFASA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)C[C@]1(C#N)CC[C@H](C)C1	ZINC000083782263	572409446	/nfs/dbraw/zinc/40/94/46/572409446.db2.gz	GXCYDVISPWGFRK-RWMBFGLXSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)C[C@@]1(C#N)CC[C@H](C)C1	ZINC000083782266	572408440	/nfs/dbraw/zinc/40/84/40/572408440.db2.gz	GXCYDVISPWGFRK-AVGNSLFASA-N	0	0	193.334	4.143	10	30		AIEERN
CCCCC[C@]1(C#N)CC[C@H](CC)C1	ZINC000083791634	572416652	/nfs/dbraw/zinc/41/66/52/572416652.db2.gz	NYQVBYPPVZSODF-STQMWFEESA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC[C@@]1(C#N)CC[C@H](CC)C1	ZINC000083791636	572416613	/nfs/dbraw/zinc/41/66/13/572416613.db2.gz	NYQVBYPPVZSODF-QWHCGFSZSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC[C@]1(C#N)CC[C@@H](CC)C1	ZINC000083791638	572416718	/nfs/dbraw/zinc/41/67/18/572416718.db2.gz	NYQVBYPPVZSODF-OLZOCXBDSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC[C@@]1(C#N)CC[C@@H](CC)C1	ZINC000083791640	572417282	/nfs/dbraw/zinc/41/72/82/572417282.db2.gz	NYQVBYPPVZSODF-CHWSQXEVSA-N	0	0	193.334	4.287	10	30		AIEERN
CC[C@@H]1CC[C@](C#N)(CCC(C)C)C1	ZINC000083791676	572416138	/nfs/dbraw/zinc/41/61/38/572416138.db2.gz	ONRDLNWZSIIVHZ-CHWSQXEVSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H]1CC[C@](C#N)(CCC(C)C)C1	ZINC000083791678	572417068	/nfs/dbraw/zinc/41/70/68/572417068.db2.gz	ONRDLNWZSIIVHZ-QWHCGFSZSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@H]1CC[C@@](C#N)(CCC(C)C)C1	ZINC000083791680	572416922	/nfs/dbraw/zinc/41/69/22/572416922.db2.gz	ONRDLNWZSIIVHZ-OLZOCXBDSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H]1CC[C@@](C#N)(CCC(C)C)C1	ZINC000083791682	572417296	/nfs/dbraw/zinc/41/72/96/572417296.db2.gz	ONRDLNWZSIIVHZ-STQMWFEESA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H](C)C[C@@]1(C#N)CC[C@@H](CC)C1	ZINC000083791858	572416290	/nfs/dbraw/zinc/41/62/90/572416290.db2.gz	YTADYUOQSRKNBI-XQQFMLRXSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H](C)C[C@@]1(C#N)CC[C@H](CC)C1	ZINC000083791860	572415370	/nfs/dbraw/zinc/41/53/70/572415370.db2.gz	YTADYUOQSRKNBI-AVGNSLFASA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H](C)C[C@]1(C#N)CC[C@@H](CC)C1	ZINC000083791862	572414862	/nfs/dbraw/zinc/41/48/62/572414862.db2.gz	YTADYUOQSRKNBI-YNEHKIRRSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H](C)C[C@]1(C#N)CC[C@H](CC)C1	ZINC000083791864	572415424	/nfs/dbraw/zinc/41/54/24/572415424.db2.gz	YTADYUOQSRKNBI-RWMBFGLXSA-N	0	0	193.334	4.143	10	30		AIEERN
CCCCCCCC(=O)CCC(C)C	ZINC000085530214	290749905	/nfs/dbraw/zinc/74/99/05/290749905.db2.gz	SMRKAPSTEFVTEH-UHFFFAOYSA-N	0	0	198.350	4.352	10	30	biogenic,in-vitro	AIEERN
CCCCCCCC/C=C/CCC=O	ZINC000086002189	571793382	/nfs/dbraw/zinc/79/33/82/571793382.db2.gz	SMJHEMUFVYWLOU-MDZDMXLPSA-N	0	0	196.334	4.272	10	30	endogenous,in-man	AIEERN
CCCCCCC[C@@H](C)CC	ZINC000086050393	351655166	/nfs/dbraw/zinc/65/51/66/351655166.db2.gz	JJRUZTXRDDMYGM-NSHDSACASA-N	0	0	156.313	4.393	10	30	endogenous,in-man	AIEERN
CCCC1(C#N)CCCCCCC1	ZINC000087690031	574018716	/nfs/dbraw/zinc/01/87/16/574018716.db2.gz	PHQQWLCKGUCRSY-UHFFFAOYSA-N	0	0	179.307	4.041	10	30		AIEERN
CC(C)CC1(C#N)CCCCCCC1	ZINC000087690047	574018938	/nfs/dbraw/zinc/01/89/38/574018938.db2.gz	BHTPZVADVRDJCC-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
CCCCC1(C#N)CCCCCCC1	ZINC000087690052	574018169	/nfs/dbraw/zinc/01/81/69/574018169.db2.gz	OTQSCRDSKGZBSC-UHFFFAOYSA-N	0	0	193.334	4.431	10	30		AIEERN
C/C=C/C=C\CCCCCC	ZINC000090132663	571672945	/nfs/dbraw/zinc/67/29/45/571672945.db2.gz	GCDFTRNGRHQAJO-PKWCJPJFSA-N	0	0	152.281	4.089	10	30		AIEERN
C=C(c1cccc2ccccc21)C1CC1	ZINC000090734033	166139992	/nfs/dbraw/zinc/13/99/92/166139992.db2.gz	OJOCZDBVPZTUCO-UHFFFAOYSA-N	0	0	194.277	4.263	10	30		AIEERN
C=CCC(C)(C)c1cc2ccccc2[nH]1	ZINC000090735277	166164493	/nfs/dbraw/zinc/16/44/93/166164493.db2.gz	SCFIFFAYGJDOKR-UHFFFAOYSA-N	0	0	199.297	4.022	10	30		AIEERN
C=C(C)CCCc1cc2ccccc2[nH]1	ZINC000090755933	166117600	/nfs/dbraw/zinc/11/76/00/166117600.db2.gz	COJLMDGFMJWBMG-UHFFFAOYSA-N	0	0	199.297	4.067	10	30		AIEERN
C=CC[C@H](C)CCCCCC	ZINC000095871120	166201670	/nfs/dbraw/zinc/20/16/70/166201670.db2.gz	IMRKOERSTLKEAO-NSHDSACASA-N	0	0	154.297	4.169	10	30		AIEERN
C=CC[C@@H](C)CCCCCC	ZINC000095871121	166198381	/nfs/dbraw/zinc/19/83/81/166198381.db2.gz	IMRKOERSTLKEAO-LLVKDONJSA-N	0	0	154.297	4.169	10	30		AIEERN
CCCCCCCCCCC	ZINC000097972248	343704282	/nfs/dbraw/zinc/70/42/82/343704282.db2.gz	SJWUVUYMGKALIJ-UHFFFAOYSA-N	0	0	155.305	4.351	10	30		AIEERN
CCCCCCC/C=C\CC(=O)CC	ZINC000100058562	351688658	/nfs/dbraw/zinc/68/86/58/351688658.db2.gz	VZVCJGQVOYLQCT-KHPPLWFESA-N	0	0	196.334	4.272	10	30		AIEERN
C=C/C=C/CCCCCCC	ZINC000100065781	343710184	/nfs/dbraw/zinc/71/01/84/343710184.db2.gz	RSLLXTJELTWVHR-FNORWQNLSA-N	0	0	152.281	4.089	10	30		AIEERN
CCCCCCCCc1ccco1	ZINC000100299840	343715173	/nfs/dbraw/zinc/71/51/73/343715173.db2.gz	RADIRWIUSSENFC-UHFFFAOYSA-N	0	0	180.291	4.183	10	30	in-vitro	AIEERN
C=C[C@H](O)CCCCCCCCCC	ZINC000100301648	571904178	/nfs/dbraw/zinc/90/41/78/571904178.db2.gz	ZQJQCHXLJMURLU-ZDUSSCGKSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCCCCC[C@@H](C)C=O	ZINC000100301656	343715163	/nfs/dbraw/zinc/71/51/63/343715163.db2.gz	ISZREKMLQKLUDD-CYBMUJFWSA-N	0	0	198.350	4.352	10	30		AIEERN
CCCCCCCCCC[C@H](C)C=O	ZINC000100301657	343715211	/nfs/dbraw/zinc/71/52/11/343715211.db2.gz	ISZREKMLQKLUDD-ZDUSSCGKSA-N	0	0	198.350	4.352	10	30		AIEERN
CCCCCCCCCCC=O	ZINC000100507915	219806902	/nfs/dbraw/zinc/80/69/02/219806902.db2.gz	LEAQUNCACNBDEV-ZHACJKMWSA-N	0	0	170.296	4.199	10	30		AIEERN
CCCCCCCCC[C@@H](C)CC=O	ZINC000100557740	343718979	/nfs/dbraw/zinc/71/89/79/343718979.db2.gz	DMUYDOMEUFYLKM-CYBMUJFWSA-N	0	0	198.350	4.352	10	30		AIEERN
CCCCCCCCC[C@H](C)CC=O	ZINC000100557741	343718887	/nfs/dbraw/zinc/71/88/87/343718887.db2.gz	DMUYDOMEUFYLKM-ZDUSSCGKSA-N	0	0	198.350	4.352	10	30		AIEERN
C=C/C(=C/C)CCCCCCC	ZINC000101449098	573867349	/nfs/dbraw/zinc/86/73/49/573867349.db2.gz	GRSWIJJOEIKSSI-SDQBBNPISA-N	0	0	166.308	4.479	10	30		AIEERN
CCCCCCCCC(F)(F)F	ZINC000103525585	171147225	/nfs/dbraw/zinc/14/72/25/171147225.db2.gz	CWRXCYHKNPSCOC-UHFFFAOYSA-N	0	0	182.229	4.299	10	30		AIEERN
CCCCCC/C=C/C(F)(F)F	ZINC000103530512	343726856	/nfs/dbraw/zinc/72/68/56/343726856.db2.gz	IGFROWMWDMZLTQ-BQYQJAHWSA-N	0	0	180.213	4.075	10	30		AIEERN
CCCCCCC/C=C/C(F)(F)F	ZINC000103530591	573930399	/nfs/dbraw/zinc/93/03/99/573930399.db2.gz	FDSZZUWTCWNNCE-CMDGGOBGSA-N	0	0	194.240	4.465	10	30		AIEERN
CCCCCCCOc1ccccc1	ZINC000104371725	343731137	/nfs/dbraw/zinc/73/11/37/343731137.db2.gz	VKFMYOVXGQWPHE-UHFFFAOYSA-N	0	0	192.302	4.036	10	30		AIEERN
CCCCCCC[C@@H]1CCCC(=O)C1	ZINC000104802019	166851133	/nfs/dbraw/zinc/85/11/33/166851133.db2.gz	KPTRXBDZTZBTQQ-GFCCVEGCSA-N	0	0	196.334	4.106	10	30		AIEERN
CCCCCCC[C@H]1CCCC(=O)C1	ZINC000104802024	166851340	/nfs/dbraw/zinc/85/13/40/166851340.db2.gz	KPTRXBDZTZBTQQ-LBPRGKRZSA-N	0	0	196.334	4.106	10	30		AIEERN
C(#CC1CCCCC1)C1CCCCC1	ZINC000104837321	166043807	/nfs/dbraw/zinc/04/38/07/166043807.db2.gz	PLSMLGKJCKKEDA-UHFFFAOYSA-N	0	0	190.330	4.150	10	30		AIEERN
C=CC1(C(C)(C)C)CCCCC1	ZINC000104837723	166162619	/nfs/dbraw/zinc/16/26/19/166162619.db2.gz	PVKWRSGCXUYFMZ-UHFFFAOYSA-N	0	0	166.308	4.169	10	30		AIEERN
C=C1CCCC(C)(C)/C1=C\C=C\C	ZINC000104842538	166144233	/nfs/dbraw/zinc/14/42/33/166144233.db2.gz	VEHCKPXDZXPVKY-FPONQXLSSA-N	0	0	176.303	4.255	10	30		AIEERN
CC#CCCCCCCCCC	ZINC000110174699	171152939	/nfs/dbraw/zinc/15/29/39/171152939.db2.gz	NDIJGAGRSOPRNJ-UHFFFAOYSA-N	0	0	166.308	4.150	10	30		AIEERN
CCCCCCCC[C@@H](C)C(=O)CC	ZINC000110455514	166850145	/nfs/dbraw/zinc/85/01/45/166850145.db2.gz	IQSFVGCGUPUQGT-GFCCVEGCSA-N	0	0	198.350	4.352	10	30		AIEERN
CCCCCCCC[C@H](C)C(=O)CC	ZINC000110455517	166850700	/nfs/dbraw/zinc/85/07/00/166850700.db2.gz	IQSFVGCGUPUQGT-LBPRGKRZSA-N	0	0	198.350	4.352	10	30		AIEERN
CCCC#CCCCCCCC	ZINC000111336046	574010101	/nfs/dbraw/zinc/01/01/01/574010101.db2.gz	RVIMTVIYJAEION-UHFFFAOYSA-N	0	0	166.308	4.150	10	30		AIEERN
CCCCCCCC1=CCCC1	ZINC000111341892	571855808	/nfs/dbraw/zinc/85/58/08/571855808.db2.gz	FALRQTIXQCGLJF-UHFFFAOYSA-N	0	0	166.308	4.457	10	30		AIEERN
C=C(c1cc(C)cc(C)c1)C(C)(C)C	ZINC000111459117	574019744	/nfs/dbraw/zinc/01/97/44/574019744.db2.gz	CQFFVDLHNWWRNM-UHFFFAOYSA-N	0	0	188.314	4.363	10	30		AIEERN
CCCCCCCCOC(C)(C)C	ZINC000113178505	574047858	/nfs/dbraw/zinc/04/78/58/574047858.db2.gz	DXJWXUJMLBHMHP-UHFFFAOYSA-N	0	0	186.339	4.162	10	30		AIEERN
CCCCCCCCCCCOC	ZINC000113300228	343758179	/nfs/dbraw/zinc/75/81/79/343758179.db2.gz	FBLLWAUEWCBESD-UHFFFAOYSA-N	0	0	186.339	4.164	10	30		AIEERN
C=CCCCCc1ccccc1Cl	ZINC000113388007	571894262	/nfs/dbraw/zinc/89/42/62/571894262.db2.gz	NHPVCQOKXAQUDS-UHFFFAOYSA-N	0	0	194.705	4.239	10	30		AIEERN
CCCCCCCC[C@@H](C)S	ZINC000113461887	343758884	/nfs/dbraw/zinc/75/88/84/343758884.db2.gz	NWKXKAHGQAWFQP-SNVBAGLBSA-N	0	0	174.353	4.055	10	30		AIEERN
CCCCCCCC[C@H](C)S	ZINC000113461890	343758634	/nfs/dbraw/zinc/75/86/34/343758634.db2.gz	NWKXKAHGQAWFQP-JTQLQIEISA-N	0	0	174.353	4.055	10	30		AIEERN
CCCCCCC=CC=CCC=O	ZINC000113628518	573020608	/nfs/dbraw/zinc/02/06/08/573020608.db2.gz	CXJSBFUGEDXLPB-SNUJAXHWSA-N	0	0	180.291	4.141	10	30		AIEERN
C=C(CC(C)(C)C)c1ccc(C#N)cc1	ZINC000113988014	343760867	/nfs/dbraw/zinc/76/08/67/343760867.db2.gz	CNKVJYINQKZGDK-UHFFFAOYSA-N	0	0	199.297	4.008	10	30		AIEERN
CCC(CC)CC1(C#N)CCCCC1	ZINC000114580767	343763746	/nfs/dbraw/zinc/76/37/46/343763746.db2.gz	DRMOLJPDSCAGCC-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
CC=C=CCCCCCCCC	ZINC000115392801	573185898	/nfs/dbraw/zinc/18/58/98/573185898.db2.gz	DDMOUSGOQUYWLU-UHFFFAOYSA-N	0	0	166.308	4.468	10	30		AIEERN
C/C=C\C(=O)CCCCCCCCC	ZINC000115996179	572646756	/nfs/dbraw/zinc/64/67/56/572646756.db2.gz	JUQCMHBQRHFGNC-WCIBSUBMSA-N	0	0	196.334	4.272	10	30		AIEERN
CCCCCCC[C@H](S)CC	ZINC000117474564	572689199	/nfs/dbraw/zinc/68/91/99/572689199.db2.gz	UPCYJFLLXDWUOE-SNVBAGLBSA-N	0	0	174.353	4.055	10	30		AIEERN
C=CCCCC[C@@H](C)CCC	ZINC000117475042	572690609	/nfs/dbraw/zinc/69/06/09/572690609.db2.gz	HJGMVXXTWSIOFX-NSHDSACASA-N	0	0	154.297	4.169	10	30		AIEERN
C=CC[C@H](C)CCCC(C)C	ZINC000117754251	343773227	/nfs/dbraw/zinc/77/32/27/343773227.db2.gz	FJKWUTOENNXMSR-NSHDSACASA-N	0	0	154.297	4.025	10	30		AIEERN
C=CC[C@@H](C)CCCC(C)C	ZINC000117754253	343773258	/nfs/dbraw/zinc/77/32/58/343773258.db2.gz	FJKWUTOENNXMSR-LLVKDONJSA-N	0	0	154.297	4.025	10	30		AIEERN
CCCCCC/C=C/C(C)C	ZINC000117761349	343773181	/nfs/dbraw/zinc/77/31/81/343773181.db2.gz	KMUTVNNRPDIKPX-MDZDMXLPSA-N	0	0	154.297	4.169	10	30		AIEERN
CCCCCCC[C@@H](C)C(=O)C(C)C	ZINC000117952019	572252197	/nfs/dbraw/zinc/25/21/97/572252197.db2.gz	YNXBRGOEQNPEQR-GFCCVEGCSA-N	0	0	198.350	4.208	10	30		AIEERN
CCCCCCC[C@H](C)C(=O)C(C)C	ZINC000117952022	571673798	/nfs/dbraw/zinc/67/37/98/571673798.db2.gz	YNXBRGOEQNPEQR-LBPRGKRZSA-N	0	0	198.350	4.208	10	30		AIEERN
C=C(/C=C/CCCC)CCCC	ZINC000118511119	573409156	/nfs/dbraw/zinc/40/91/56/573409156.db2.gz	XPFLAUVMIWRQRH-PKNBQFBNSA-N	0	0	166.308	4.479	10	30		AIEERN
CCCCCCC/C=C(\C)CCC=O	ZINC000118836627	572895959	/nfs/dbraw/zinc/89/59/59/572895959.db2.gz	OEQHKJLAZNOSGD-JLHYYAGUSA-N	0	0	196.334	4.272	10	30		AIEERN
CCCCCCC/C=C(/C)CCC=O	ZINC000118836635	572894324	/nfs/dbraw/zinc/89/43/24/572894324.db2.gz	OEQHKJLAZNOSGD-RAXLEYEMSA-N	0	0	196.334	4.272	10	30		AIEERN
CCCCCCC/C=C\[C@@H](C)CC=O	ZINC000118844595	572893382	/nfs/dbraw/zinc/89/33/82/572893382.db2.gz	VXFBSRCHEQLIAQ-ASCRHOAZSA-N	0	0	196.334	4.128	10	30		AIEERN
CCCCCCC/C=C\[C@H](C)CC=O	ZINC000118844596	572894795	/nfs/dbraw/zinc/89/47/95/572894795.db2.gz	VXFBSRCHEQLIAQ-XPSMFNQNSA-N	0	0	196.334	4.128	10	30		AIEERN
CCCCCCC/C=C/[C@@H](C)CC=O	ZINC000118844606	572895758	/nfs/dbraw/zinc/89/57/58/572895758.db2.gz	VXFBSRCHEQLIAQ-WTNCMQEWSA-N	0	0	196.334	4.128	10	30		AIEERN
CCCCCCC/C=C/[C@H](C)CC=O	ZINC000118844608	572895444	/nfs/dbraw/zinc/89/54/44/572895444.db2.gz	VXFBSRCHEQLIAQ-LXKVQUBZSA-N	0	0	196.334	4.128	10	30		AIEERN
CCCCCCC/C=C/C[C@H](C)C=O	ZINC000118849206	571720450	/nfs/dbraw/zinc/72/04/50/571720450.db2.gz	YDBFINLKZQNMGS-LXKVQUBZSA-N	0	0	196.334	4.128	10	30		AIEERN
CCCCCCCCC(=O)C1(C)CC1	ZINC000126210899	573440480	/nfs/dbraw/zinc/44/04/80/573440480.db2.gz	ZOQTVHOAWLIZLH-UHFFFAOYSA-N	0	0	196.334	4.106	10	30		AIEERN
C=CC1CCC(C(C)(C)C)CC1	ZINC000126639136	343794750	/nfs/dbraw/zinc/79/47/50/343794750.db2.gz	YVYZPZVSJOWLTH-UHFFFAOYSA-N	0	0	166.308	4.025	10	30		AIEERN
CCCCCCCCC(=O)CC1CC1	ZINC000127157529	573773453	/nfs/dbraw/zinc/77/34/53/573773453.db2.gz	NVYMYSDZEAXJLK-UHFFFAOYSA-N	0	0	196.334	4.106	10	30		AIEERN
C=CC[C@H](O)CCCCCCCCC	ZINC000128233886	574040615	/nfs/dbraw/zinc/04/06/15/574040615.db2.gz	LKYWDBFJCNTORH-ZDUSSCGKSA-N	0	0	198.350	4.064	10	30		AIEERN
CCC(CC)C[C@]1(C#N)CC[C@H](C)C1	ZINC000128803813	573138162	/nfs/dbraw/zinc/13/81/62/573138162.db2.gz	RTGWMQIIOUOQBE-AAEUAGOBSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC(CC)C[C@@]1(C#N)CC[C@H](C)C1	ZINC000128804002	573133086	/nfs/dbraw/zinc/13/30/86/573133086.db2.gz	RTGWMQIIOUOQBE-WCQYABFASA-N	0	0	193.334	4.143	10	30		AIEERN
CCC(CC)C[C@@]1(C#N)CC[C@@H](C)C1	ZINC000128804450	573137103	/nfs/dbraw/zinc/13/71/03/573137103.db2.gz	RTGWMQIIOUOQBE-DGCLKSJQSA-N	0	0	193.334	4.143	10	30		AIEERN
C=CCCC1=C(C)C(C)=C(C)[C@H]1C	ZINC000135769242	573543117	/nfs/dbraw/zinc/54/31/17/573543117.db2.gz	OYQXZNMTNZIEHJ-LLVKDONJSA-N	0	0	176.303	4.255	10	30		AIEERN
C=CCCC1=C(C)C(C)=C(C)[C@@H]1C	ZINC000135769288	573541582	/nfs/dbraw/zinc/54/15/82/573541582.db2.gz	OYQXZNMTNZIEHJ-NSHDSACASA-N	0	0	176.303	4.255	10	30		AIEERN
CCCCCCCC=C(F)F	ZINC000136150555	343975819	/nfs/dbraw/zinc/97/58/19/343975819.db2.gz	JSCRLHAXHUFQLN-UHFFFAOYSA-N	0	0	162.223	4.127	10	30		AIEERN
CCCCCCCC/C=C/Cl	ZINC000136670268	343981770	/nfs/dbraw/zinc/98/17/70/343981770.db2.gz	FBECTVVCBRAZRM-MDZDMXLPSA-N	0	0	174.715	4.490	10	30		AIEERN
C=CCCC[C@@H](O)CCCCCCC	ZINC000138043843	573441801	/nfs/dbraw/zinc/44/18/01/573441801.db2.gz	GMCVAFBEPAWSRT-CYBMUJFWSA-N	0	0	198.350	4.064	10	30		AIEERN
C=CCCC[C@H](O)CCCCCCC	ZINC000138043948	573436990	/nfs/dbraw/zinc/43/69/90/573436990.db2.gz	GMCVAFBEPAWSRT-ZDUSSCGKSA-N	0	0	198.350	4.064	10	30		AIEERN
C=C(C)[C@@H]1CC[C@@H](C)[C@@H](C(=C)C)C1	ZINC000138931826	571860088	/nfs/dbraw/zinc/86/00/88/571860088.db2.gz	DBWCFPDYKLURNM-JHJVBQTASA-N	0	0	178.319	4.191	10	30		AIEERN
C=C(C)[C@@H]1CC[C@H](C)[C@@H](C(=C)C)C1	ZINC000138931877	571861195	/nfs/dbraw/zinc/86/11/95/571861195.db2.gz	DBWCFPDYKLURNM-YNEHKIRRSA-N	0	0	178.319	4.191	10	30		AIEERN
CCCCCCCC/C=C\Cl	ZINC000139447132	343994922	/nfs/dbraw/zinc/99/49/22/343994922.db2.gz	FBECTVVCBRAZRM-KTKRTIGZSA-N	0	0	174.715	4.490	10	30		AIEERN
C#CC1CCC(CCCCC)CC1	ZINC000140240818	571732500	/nfs/dbraw/zinc/73/25/00/571732500.db2.gz	QITLDMDVAOCIQB-UHFFFAOYSA-N	0	0	178.319	4.006	10	30		AIEERN
CC[C@@H](C)CCCCCCCCC=O	ZINC000140477617	325623745	/nfs/dbraw/zinc/62/37/45/325623745.db2.gz	LBPCQRKBYWKMBM-CYBMUJFWSA-N	0	0	198.350	4.352	10	30		AIEERN
C=CCCC[C@H](C)C(C)(C)C	ZINC000140611300	571741104	/nfs/dbraw/zinc/74/11/04/571741104.db2.gz	ZTYRUDNAVGICQW-JTQLQIEISA-N	0	0	154.297	4.025	10	30		AIEERN
C=CCCC/C=C\c1ccccc1	ZINC000140783808	571678921	/nfs/dbraw/zinc/67/89/21/571678921.db2.gz	DHALUCGXBOUECQ-YFHOEESVSA-N	0	0	172.271	4.056	10	30		AIEERN
C=CC[C@@H](C)CC1CCCCC1	ZINC000141866089	571765876	/nfs/dbraw/zinc/76/58/76/571765876.db2.gz	FOPGMKRDXPNXNG-LLVKDONJSA-N	0	0	166.308	4.169	10	30		AIEERN
C=CC(C)(C)[C@@H](C)c1ccccc1	ZINC000143335626	573752162	/nfs/dbraw/zinc/75/21/62/573752162.db2.gz	JRBPHJBWTNHDIK-NSHDSACASA-N	0	0	174.287	4.002	10	30		AIEERN
C=CC(C)(C)[C@H](C)c1ccccc1	ZINC000143335811	573751406	/nfs/dbraw/zinc/75/14/06/573751406.db2.gz	JRBPHJBWTNHDIK-LLVKDONJSA-N	0	0	174.287	4.002	10	30		AIEERN
C=CCCCc1cc(C)c(C)cc1C	ZINC000144108109	571851965	/nfs/dbraw/zinc/85/19/65/571851965.db2.gz	YUDMUDIAXOHSFA-UHFFFAOYSA-N	0	0	188.314	4.121	10	30		AIEERN
C=CCCC(=O)CCCCCCCC	ZINC000144674981	573548213	/nfs/dbraw/zinc/54/82/13/573548213.db2.gz	LUQBNMYIWSJINE-UHFFFAOYSA-N	0	0	196.334	4.272	10	30		AIEERN
C=CCC1(c2ccccc2)CCCC1	ZINC000148794400	518689933	/nfs/dbraw/zinc/68/99/33/518689933.db2.gz	CLYWJFYKNKPIOM-UHFFFAOYSA-N	0	0	186.298	4.075	10	30		AIEERN
CCCCCC/C=C\C(F)(F)F	ZINC000168358202	344329365	/nfs/dbraw/zinc/32/93/65/344329365.db2.gz	IGFROWMWDMZLTQ-FPLPWBNLSA-N	0	0	180.213	4.075	10	30		AIEERN
C=C[C@@H](C1CCCC1)[Si](C)(C)C	ZINC000196238611	166213149	/nfs/dbraw/zinc/21/31/49/166213149.db2.gz	NKXIMUPBPOJNFR-NSHDSACASA-N	0	0	182.383	4.071	10	30		AIEERN
C=C[C@H](C1CCCC1)[Si](C)(C)C	ZINC000196238619	166220023	/nfs/dbraw/zinc/22/00/23/166220023.db2.gz	NKXIMUPBPOJNFR-LLVKDONJSA-N	0	0	182.383	4.071	10	30		AIEERN
CCCCCCCC#C[Si](C)(C)C	ZINC000196685823	344358335	/nfs/dbraw/zinc/35/83/35/344358335.db2.gz	ANQQYCVIHVCEQC-UHFFFAOYSA-N	0	0	196.410	4.228	10	30		AIEERN
C=C(C)C[Si](CC)(CC)CC	ZINC000196759859	344358914	/nfs/dbraw/zinc/35/89/14/344358914.db2.gz	PASKCGDJTORLPD-UHFFFAOYSA-N	0	0	170.372	4.071	10	30		AIEERN
C=CCCCCCC(C)(C)C	ZINC000199589692	344361331	/nfs/dbraw/zinc/36/13/31/344361331.db2.gz	CKHNMELXVLNJEK-UHFFFAOYSA-N	0	0	154.297	4.169	10	30		AIEERN
C=C(CCCC)CCC(C)C	ZINC000201131975	344364351	/nfs/dbraw/zinc/36/43/51/344364351.db2.gz	TWIUXTAMIMOTEY-UHFFFAOYSA-N	0	0	154.297	4.169	10	30		AIEERN
CCCCCC/C=C1/CCCCO1	ZINC000204938757	572422735	/nfs/dbraw/zinc/42/27/35/572422735.db2.gz	BUEAVGWHYKVBPO-XFXZXTDPSA-N	0	0	182.307	4.041	10	30		AIEERN
C=CCCCCC(=C)c1ccccc1	ZINC000205049778	572971668	/nfs/dbraw/zinc/97/16/68/572971668.db2.gz	NPBJPELGCDBFHL-UHFFFAOYSA-N	0	0	186.298	4.446	10	30		AIEERN
C=CCCC/C=C/CSCCCC	ZINC000205076382	572446960	/nfs/dbraw/zinc/44/69/60/572446960.db2.gz	BVCXGRNQIVULHZ-MDZDMXLPSA-N	0	0	198.375	4.432	10	30		AIEERN
C=C[C@H](C)C/C=C\C[Si](C)(C)C	ZINC000205099194	572497447	/nfs/dbraw/zinc/49/74/47/572497447.db2.gz	OJMMUJLYNSDEAV-TVRMLOFPSA-N	0	0	182.383	4.093	10	30		AIEERN
C=C1CC[C@@H](C(C)(C)C)CC1(C)C	ZINC000205346777	571829493	/nfs/dbraw/zinc/82/94/93/571829493.db2.gz	QJGFQPOZVSERTP-LLVKDONJSA-N	0	0	180.335	4.415	10	30		AIEERN
C=C1CC[C@H](C(C)(C)C)CC1(C)C	ZINC000205346791	571828372	/nfs/dbraw/zinc/82/83/72/571828372.db2.gz	QJGFQPOZVSERTP-NSHDSACASA-N	0	0	180.335	4.415	10	30		AIEERN
C=CC(C)(C)CC(C)(C)CCC	ZINC000205641876	571762777	/nfs/dbraw/zinc/76/27/77/571762777.db2.gz	DTCZMGRTMQFLCX-UHFFFAOYSA-N	0	0	168.324	4.415	10	30		AIEERN
C=CCC(=C)C=C1CCCCC1	ZINC000206180206	571826385	/nfs/dbraw/zinc/82/63/85/571826385.db2.gz	JKXVSDFUXZNLCQ-UHFFFAOYSA-N	0	0	162.276	4.009	10	30		AIEERN
C=C1CCCCC(C)(C)CCC1	ZINC000206463475	344375699	/nfs/dbraw/zinc/37/56/99/344375699.db2.gz	DOBZELLWNQUBKL-UHFFFAOYSA-N	0	0	166.308	4.313	10	30		AIEERN
C=CCC/C=C\CCC=C(C)C	ZINC000207559222	571827943	/nfs/dbraw/zinc/82/79/43/571827943.db2.gz	OMPZABHFUOCZJO-FPLPWBNLSA-N	0	0	164.292	4.255	10	30		AIEERN
CC(C)(C)[C@@H]1CCC[C@H](CCC#N)C1	ZINC000214064297	571708473	/nfs/dbraw/zinc/70/84/73/571708473.db2.gz	DHRZLZSRXACMDX-VXGBXAGGSA-N	0	0	193.334	4.143	10	30		AIEERN
CC(C)(C)[C@H]1CCC[C@H](CCC#N)C1	ZINC000214064353	571710367	/nfs/dbraw/zinc/71/03/67/571710367.db2.gz	DHRZLZSRXACMDX-NEPJUHHUSA-N	0	0	193.334	4.143	10	30		AIEERN
C=C(C)[C@H]1CCC(C)=C2C=CC=C2C1	ZINC000214278589	571912392	/nfs/dbraw/zinc/91/23/92/571912392.db2.gz	ACICZIONACSXCD-LBPRGKRZSA-N	0	0	186.298	4.175	10	30		AIEERN
CCCCC/C=C\C=C/CCCC=O	ZINC000214972339	573796454	/nfs/dbraw/zinc/79/64/54/573796454.db2.gz	KOBKYDRELMHWLK-JPDBVBESSA-N	0	0	194.318	4.048	10	30		AIEERN
CCCCC/C=C/C=C\CCCC=O	ZINC000214972387	573794642	/nfs/dbraw/zinc/79/46/42/573794642.db2.gz	KOBKYDRELMHWLK-MUIOLIGRSA-N	0	0	194.318	4.048	10	30		AIEERN
CCCCC/C=C/C=C/CCCC=O	ZINC000214972484	573793333	/nfs/dbraw/zinc/79/33/33/573793333.db2.gz	KOBKYDRELMHWLK-BLHCBFLLSA-N	0	0	194.318	4.048	10	30		AIEERN
CCCCCCC/C=C\[C@H](O)CCC	ZINC000215493831	573919701	/nfs/dbraw/zinc/91/97/01/573919701.db2.gz	ILHSEQAOZZKXBE-KXXVWKPMSA-N	0	0	198.350	4.064	10	30		AIEERN
C=C(C)CCC(=O)CCCCCCC	ZINC000215849110	573751270	/nfs/dbraw/zinc/75/12/70/573751270.db2.gz	PUZQNQMQDYCKGF-UHFFFAOYSA-N	0	0	196.334	4.272	10	30		AIEERN
CCCCC/C=C\[C@@H](C=O)CCCC	ZINC000221041990	572179711	/nfs/dbraw/zinc/17/97/11/572179711.db2.gz	LIZIFUQRQOVFCJ-FUWURINLSA-N	0	0	196.334	4.128	10	30		AIEERN
CCCC/C=C/[C@@H](CC=O)CCCC	ZINC000222237825	572235552	/nfs/dbraw/zinc/23/55/52/572235552.db2.gz	LJJKTPYLACKNNY-FROQITRMSA-N	0	0	196.334	4.128	10	30		AIEERN
CCCCC[C@H](S)c1ccccc1	ZINC000222962737	630057725	/nfs/dbraw/zinc/05/77/25/630057725.db2.gz	IYXVUJWURXXYKB-LBPRGKRZSA-N	0	0	194.343	4.238	10	30		AIEERN
CCCCC[C@@H](S)c1ccccc1	ZINC000222962796	582481220	/nfs/dbraw/zinc/48/12/20/582481220.db2.gz	IYXVUJWURXXYKB-GFCCVEGCSA-N	0	0	194.343	4.238	10	30		AIEERN
CCCCCC[C@@H](CC=O)CCCC	ZINC000223468969	573697271	/nfs/dbraw/zinc/69/72/71/573697271.db2.gz	YDPZVIYPSPEGHP-ZDUSSCGKSA-N	0	0	198.350	4.352	10	30		AIEERN
C=C(C)CC[C@H]1CCC[C@@H](C)C1	ZINC000230845382	571722588	/nfs/dbraw/zinc/72/25/88/571722588.db2.gz	HZAZOFLTGZXYIO-VXGBXAGGSA-N	0	0	166.308	4.169	10	30		AIEERN
C=CC[C@H](C)c1ccccc1CCC	ZINC000231457630	571745809	/nfs/dbraw/zinc/74/58/09/571745809.db2.gz	JGJQYZXIOODJKO-LBPRGKRZSA-N	0	0	188.314	4.319	10	30		AIEERN
C=CCC/C(C)=C\C1CCCC1	ZINC000238038580	572917201	/nfs/dbraw/zinc/91/72/01/572917201.db2.gz	XSLHUVSPTOJFIK-KHPPLWFESA-N	0	0	164.292	4.089	10	30		AIEERN
C=CCCCCc1c[nH]c2ccccc12	ZINC000238054512	572919708	/nfs/dbraw/zinc/91/97/08/572919708.db2.gz	INNQFAHQQRHPQS-UHFFFAOYSA-N	0	0	199.297	4.067	10	30		AIEERN
C=CCCc1ccccc1C(=C)N=[N+]=[N-]	ZINC000238064647	572919877	/nfs/dbraw/zinc/91/98/77/572919877.db2.gz	GQMQVEPQFUJZAZ-UHFFFAOYSA-N	0	0	199.257	4.086	10	30		AIEERN
C=C[C@H](c1ccccc1)C1CCCC1	ZINC000238105156	166219469	/nfs/dbraw/zinc/21/94/69/166219469.db2.gz	ZDGCVJVQACXHGW-CQSZACIVSA-N	0	0	186.298	4.146	10	30		AIEERN
C=C[C@@H](c1ccccc1)C1CCCC1	ZINC000238119282	166214811	/nfs/dbraw/zinc/21/48/11/166214811.db2.gz	ZDGCVJVQACXHGW-AWEZNQCLSA-N	0	0	186.298	4.146	10	30		AIEERN
C=Cc1cc(N=[N+]=[N-])cc(N=[N+]=[N-])c1	ZINC000238131277	573825550	/nfs/dbraw/zinc/82/55/50/573825550.db2.gz	ISQQSJLLZDZPCR-UHFFFAOYSA-N	0	0	186.178	4.213	10	30		AIEERN
CC(C)CCC[C@@H](C)CC[C@@H](C)C=O	ZINC000238145785	572950504	/nfs/dbraw/zinc/95/05/04/572950504.db2.gz	UOQCXXPSAWTHHV-CHWSQXEVSA-N	0	0	198.350	4.064	10	30		AIEERN
CC(C)CCC[C@@H](C)CC[C@H](C)C=O	ZINC000238145844	572950416	/nfs/dbraw/zinc/95/04/16/572950416.db2.gz	UOQCXXPSAWTHHV-OLZOCXBDSA-N	0	0	198.350	4.064	10	30		AIEERN
CC(C)CCC[C@H](C)CC[C@@H](C)C=O	ZINC000238149072	572955281	/nfs/dbraw/zinc/95/52/81/572955281.db2.gz	UOQCXXPSAWTHHV-QWHCGFSZSA-N	0	0	198.350	4.064	10	30		AIEERN
CC(C)CCC[C@H](C)CC[C@H](C)C=O	ZINC000238149124	572955400	/nfs/dbraw/zinc/95/54/00/572955400.db2.gz	UOQCXXPSAWTHHV-STQMWFEESA-N	0	0	198.350	4.064	10	30		AIEERN
C=C(C)/C=C/c1[nH]c2ccccc2c1C	ZINC000238155950	572957680	/nfs/dbraw/zinc/95/76/80/572957680.db2.gz	AZHXIIKJJQGQMQ-CMDGGOBGSA-N	0	0	197.281	4.066	10	30		AIEERN
C=C(C)c1ccc2scc(C)c2c1	ZINC000238161303	573847134	/nfs/dbraw/zinc/84/71/34/573847134.db2.gz	IGDLHJNFQZPRKX-UHFFFAOYSA-N	0	0	188.295	4.243	10	30		AIEERN
CC(C)C[C@@H](C)CCC[C@@H](C)CC=O	ZINC000238165528	572959837	/nfs/dbraw/zinc/95/98/37/572959837.db2.gz	UPESEUWDDZMFDQ-OLZOCXBDSA-N	0	0	198.350	4.064	10	30		AIEERN
CC(C)C[C@@H](C)CCC[C@H](C)CC=O	ZINC000238165561	572960660	/nfs/dbraw/zinc/96/06/60/572960660.db2.gz	UPESEUWDDZMFDQ-STQMWFEESA-N	0	0	198.350	4.064	10	30		AIEERN
CC(C)C[C@H](C)CCC[C@@H](C)CC=O	ZINC000238173256	572964024	/nfs/dbraw/zinc/96/40/24/572964024.db2.gz	UPESEUWDDZMFDQ-CHWSQXEVSA-N	0	0	198.350	4.064	10	30		AIEERN
CC(C)C[C@H](C)CCC[C@H](C)CC=O	ZINC000238173284	572964108	/nfs/dbraw/zinc/96/41/08/572964108.db2.gz	UPESEUWDDZMFDQ-QWHCGFSZSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCC/C=C/CC[C@@H](O)CC	ZINC000238187786	572975593	/nfs/dbraw/zinc/97/55/93/572975593.db2.gz	PRWBWGZDAHCTQB-LXKVQUBZSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCC/C=C/CC[C@H](O)CC	ZINC000238187808	572975511	/nfs/dbraw/zinc/97/55/11/572975511.db2.gz	PRWBWGZDAHCTQB-WTNCMQEWSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCC/C=C/C[C@H](O)CC	ZINC000238198734	572329389	/nfs/dbraw/zinc/32/93/89/572329389.db2.gz	RVRWXENVVXTRSC-OCHBPSSRSA-N	0	0	198.350	4.064	10	30		AIEERN
CC/C=C(\CCO)CCCCCCC	ZINC000238203653	572331459	/nfs/dbraw/zinc/33/14/59/572331459.db2.gz	CKTWFRAWVVTVGA-LCYFTJDESA-N	0	0	198.350	4.066	10	30		AIEERN
CCCCCCCC/C=C(/C)CCO	ZINC000238203726	572332288	/nfs/dbraw/zinc/33/22/88/572332288.db2.gz	KEYRMXNCFXHNPF-RAXLEYEMSA-N	0	0	198.350	4.066	10	30		AIEERN
CCCCCCCC/C=C(/C)[C@@H](C)O	ZINC000238203754	572331692	/nfs/dbraw/zinc/33/16/92/572331692.db2.gz	FMJAUMJAQCAPDQ-YLGBQOPLSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCCC/C=C(/C)[C@H](C)O	ZINC000238203766	572332436	/nfs/dbraw/zinc/33/24/36/572332436.db2.gz	FMJAUMJAQCAPDQ-HHQWOOOKSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCCC/C=C/C[C@@H](C)O	ZINC000238203790	572331912	/nfs/dbraw/zinc/33/19/12/572331912.db2.gz	JDIOQYNNAITBLG-OCHBPSSRSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCCC/C=C/C[C@H](C)O	ZINC000238203817	572332470	/nfs/dbraw/zinc/33/24/70/572332470.db2.gz	JDIOQYNNAITBLG-NHAQELONSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCC[C@H](C=O)CCC(C)C	ZINC000238204908	572330906	/nfs/dbraw/zinc/33/09/06/572330906.db2.gz	OJJVKVBETLHUET-ZDUSSCGKSA-N	0	0	198.350	4.208	10	30		AIEERN
CCCCCCCCC(C)(C)CC=O	ZINC000238205468	572334219	/nfs/dbraw/zinc/33/42/19/572334219.db2.gz	SITSWFAHIAMRID-UHFFFAOYSA-N	0	0	198.350	4.352	10	30		AIEERN
CCCCCCCC/C(=C/CO)CC	ZINC000238205675	572335037	/nfs/dbraw/zinc/33/50/37/572335037.db2.gz	XBWLCIGSKBIVNU-ACCUITESSA-N	0	0	198.350	4.066	10	30		AIEERN
C=C(CCO)CCCCCCCCC	ZINC000238205926	572334914	/nfs/dbraw/zinc/33/49/14/572334914.db2.gz	BLQMWVSHTROWPE-UHFFFAOYSA-N	0	0	198.350	4.066	10	30		AIEERN
C/C=C/[C@H](O)CCCCCCCCC	ZINC000238213733	572344579	/nfs/dbraw/zinc/34/45/79/572344579.db2.gz	MMWYMEVNJMTXAJ-HQAMWZJRSA-N	0	0	198.350	4.064	10	30		AIEERN
C/C=C/[C@@H](O)CCCCCCCCC	ZINC000238214500	572340104	/nfs/dbraw/zinc/34/01/04/572340104.db2.gz	MMWYMEVNJMTXAJ-RVFSUOIPSA-N	0	0	198.350	4.064	10	30		AIEERN
C/C=C(\C)[C@H](O)CCCCCCCC	ZINC000238219011	572346967	/nfs/dbraw/zinc/34/69/67/572346967.db2.gz	VJJHTHXRXZQWRU-YQJFHSMKSA-N	0	0	198.350	4.064	10	30		AIEERN
CCC(CC)=C(CC=O)CCC(C)C	ZINC000238219700	572357519	/nfs/dbraw/zinc/35/75/19/572357519.db2.gz	QXDXARPPTSUADL-UHFFFAOYSA-N	0	0	196.334	4.128	10	30		AIEERN
C/C=C(\C)[C@@H](O)CCCCCCCC	ZINC000238220808	572365924	/nfs/dbraw/zinc/36/59/24/572365924.db2.gz	VJJHTHXRXZQWRU-YFTXEMMHSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCC[C@@H](C=O)CCC(C)C	ZINC000238221566	572374904	/nfs/dbraw/zinc/37/49/04/572374904.db2.gz	OJJVKVBETLHUET-CYBMUJFWSA-N	0	0	198.350	4.208	10	30		AIEERN
CCCCCCC[C@@H](C=O)C=C(C)C	ZINC000238227781	572393947	/nfs/dbraw/zinc/39/39/47/572393947.db2.gz	GKNOLERSXCALSE-CYBMUJFWSA-N	0	0	196.334	4.128	10	30		AIEERN
C=C(C)C[C@@H](C=O)CCCCCCC	ZINC000238227849	572391470	/nfs/dbraw/zinc/39/14/70/572391470.db2.gz	TYFYOFDORVENJG-ZDUSSCGKSA-N	0	0	196.334	4.128	10	30		AIEERN
C=CCC(C=O)(CCCC)CCCC	ZINC000238231674	572401199	/nfs/dbraw/zinc/40/11/99/572401199.db2.gz	MYBAQNUIEHYDKX-UHFFFAOYSA-N	0	0	196.334	4.128	10	30		AIEERN
CCCCCCCc1c(C)c[nH]c1C	ZINC000238237752	572421933	/nfs/dbraw/zinc/42/19/33/572421933.db2.gz	ODILFMRYOMTYGE-UHFFFAOYSA-N	0	0	193.334	4.144	10	30		AIEERN
CCCCCCCc1c[nH]c(C)c1C	ZINC000238237831	572419817	/nfs/dbraw/zinc/41/98/17/572419817.db2.gz	JGHIIKROMUBZLY-UHFFFAOYSA-N	0	0	193.334	4.144	10	30		AIEERN
CCC[C@@H](C)CCC[C@@H](C)CCC=O	ZINC000238247124	572454470	/nfs/dbraw/zinc/45/44/70/572454470.db2.gz	BYWAQZQKJWHLNE-CHWSQXEVSA-N	0	0	198.350	4.208	10	30		AIEERN
CCC[C@H](C)CCC[C@@H](C)CCC=O	ZINC000238247142	572453656	/nfs/dbraw/zinc/45/36/56/572453656.db2.gz	BYWAQZQKJWHLNE-QWHCGFSZSA-N	0	0	198.350	4.208	10	30		AIEERN
CCC[C@@H](C)CCC[C@H](C)CCC=O	ZINC000238247151	572454166	/nfs/dbraw/zinc/45/41/66/572454166.db2.gz	BYWAQZQKJWHLNE-OLZOCXBDSA-N	0	0	198.350	4.208	10	30		AIEERN
CCC[C@H](C)CCC[C@H](C)CCC=O	ZINC000238247166	572454646	/nfs/dbraw/zinc/45/46/46/572454646.db2.gz	BYWAQZQKJWHLNE-STQMWFEESA-N	0	0	198.350	4.208	10	30		AIEERN
C=C[C@H](C)c1ccc(CC)c2cc[nH]c21	ZINC000238290428	572531914	/nfs/dbraw/zinc/53/19/14/572531914.db2.gz	VKQUTQPQEFZSNS-JTQLQIEISA-N	0	0	199.297	4.020	10	30		AIEERN
C=C[C@H](C)c1ccc(CC)c2[nH]ccc21	ZINC000238290440	572531990	/nfs/dbraw/zinc/53/19/90/572531990.db2.gz	HTUHLPIJVBHNND-JTQLQIEISA-N	0	0	199.297	4.020	10	30		AIEERN
C=C[C@@H](C)c1ccc(CC)c2cc[nH]c21	ZINC000238292443	572529337	/nfs/dbraw/zinc/52/93/37/572529337.db2.gz	VKQUTQPQEFZSNS-SNVBAGLBSA-N	0	0	199.297	4.020	10	30		AIEERN
C=C[C@@H](C)c1ccc(CC)c2[nH]ccc21	ZINC000238292453	572529537	/nfs/dbraw/zinc/52/95/37/572529537.db2.gz	HTUHLPIJVBHNND-SNVBAGLBSA-N	0	0	199.297	4.020	10	30		AIEERN
C=CC[C@H](C)c1[nH]c2ccccc2c1C	ZINC000238410094	572692388	/nfs/dbraw/zinc/69/23/88/572692388.db2.gz	BKCUNRWKQZWEDM-JTQLQIEISA-N	0	0	199.297	4.156	10	30		AIEERN
C=C(C)CCC[C@@H](C)/C=C/Cl	ZINC000238415434	572696303	/nfs/dbraw/zinc/69/63/03/572696303.db2.gz	YQKOLOGWYJRLEH-QROSGCPLSA-N	0	0	172.699	4.121	10	30		AIEERN
C=C(C)CC[C@@H]1C(C)=CCC[C@H]1C	ZINC000238441610	573583651	/nfs/dbraw/zinc/58/36/51/573583651.db2.gz	MHRPHUGOYJGTNW-CHWSQXEVSA-N	0	0	178.319	4.335	10	30		AIEERN
C=CC[C@@H](C)c1[nH]c2ccccc2c1C	ZINC000238468440	572728781	/nfs/dbraw/zinc/72/87/81/572728781.db2.gz	BKCUNRWKQZWEDM-SNVBAGLBSA-N	0	0	199.297	4.156	10	30		AIEERN
C=CC/C=C(/C)CC1CCCC1	ZINC000238476526	573606568	/nfs/dbraw/zinc/60/65/68/573606568.db2.gz	OTZSWZLHYGUISX-XFFZJAGNSA-N	0	0	164.292	4.089	10	30		AIEERN
C=C(C)CC[C@@H]1C(C)=CCC[C@@H]1C	ZINC000238481849	573695985	/nfs/dbraw/zinc/69/59/85/573695985.db2.gz	MHRPHUGOYJGTNW-QWHCGFSZSA-N	0	0	178.319	4.335	10	30		AIEERN
Cc1csc2c1cccc2N=[N+]=[N-]	ZINC000238555034	573883826	/nfs/dbraw/zinc/88/38/26/573883826.db2.gz	PHRZJACQQVTCGG-UHFFFAOYSA-N	0	0	189.243	4.152	10	30		AIEERN
Cc1csc2ccc(N=[N+]=[N-])cc12	ZINC000238555369	573884458	/nfs/dbraw/zinc/88/44/58/573884458.db2.gz	WIEXDQDQVQYTFY-UHFFFAOYSA-N	0	0	189.243	4.152	10	30		AIEERN
CCCC[C@@](C=O)(CC)CC=C(C)C	ZINC000238796079	572424059	/nfs/dbraw/zinc/42/40/59/572424059.db2.gz	OQMQYNPBGLJUPG-ZDUSSCGKSA-N	0	0	196.334	4.128	10	30		AIEERN
CC[C@@H](C)c1ccc([C@@H](C)S)cc1	ZINC000259273900	574014006	/nfs/dbraw/zinc/01/40/06/574014006.db2.gz	OZSVSICKZCGVKH-NXEZZACHSA-N	0	0	194.343	4.191	10	30		AIEERN
CC[C@H](C)c1ccc([C@H](C)S)cc1	ZINC000259273903	574013973	/nfs/dbraw/zinc/01/39/73/574013973.db2.gz	OZSVSICKZCGVKH-UWVGGRQHSA-N	0	0	194.343	4.191	10	30		AIEERN
CC[C@H](C)c1ccc([C@@H](C)S)cc1	ZINC000259273906	574014423	/nfs/dbraw/zinc/01/44/23/574014423.db2.gz	OZSVSICKZCGVKH-VHSXEESVSA-N	0	0	194.343	4.191	10	30		AIEERN
CC[C@@H](C)c1ccc([C@H](C)S)cc1	ZINC000259273909	574013825	/nfs/dbraw/zinc/01/38/25/574013825.db2.gz	OZSVSICKZCGVKH-ZJUUUORDSA-N	0	0	194.343	4.191	10	30		AIEERN
Cc1ccc(C(C)C)cc1[C@H](C)S	ZINC000259299010	574044424	/nfs/dbraw/zinc/04/44/24/574044424.db2.gz	QMNPBBTVXQZWCD-JTQLQIEISA-N	0	0	194.343	4.109	10	30		AIEERN
Cc1ccc(C(C)C)cc1[C@@H](C)S	ZINC000259299014	574045172	/nfs/dbraw/zinc/04/51/72/574045172.db2.gz	QMNPBBTVXQZWCD-SNVBAGLBSA-N	0	0	194.343	4.109	10	30		AIEERN
CC(C)C[C@@H](C#N)CC1CCCCC1	ZINC000259600318	573071700	/nfs/dbraw/zinc/07/17/00/573071700.db2.gz	ZHRRDMUBZKLXMC-CYBMUJFWSA-N	0	0	193.334	4.143	10	30		AIEERN
CC(C)C[C@H](C#N)CC1CCCCC1	ZINC000259600320	573070208	/nfs/dbraw/zinc/07/02/08/573070208.db2.gz	ZHRRDMUBZKLXMC-ZDUSSCGKSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@@H](C)[C@H](C#N)C1=CCCCC1	ZINC000300345321	572125342	/nfs/dbraw/zinc/12/53/42/572125342.db2.gz	FYTMATYORMIPOW-YPMHNXCESA-N	0	0	191.318	4.063	10	30		AIEERN
CC[C@](C)(C#N)CCC1CCCCC1	ZINC000300816736	571960219	/nfs/dbraw/zinc/96/02/19/571960219.db2.gz	YKZGRJQXYFWRNQ-ZDUSSCGKSA-N	0	0	193.334	4.287	10	30		AIEERN
CC(C)C[C@H](C)CC1(C#N)CCCC1	ZINC000300834774	571979679	/nfs/dbraw/zinc/97/96/79/571979679.db2.gz	CLUQMMYBPIRFLP-LBPRGKRZSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@](C)(C#N)CCCC(C)(C)C	ZINC000300873466	571997964	/nfs/dbraw/zinc/99/79/64/571997964.db2.gz	NMQQVJGQRMXIGG-GFCCVEGCSA-N	0	0	181.323	4.143	10	30		AIEERN
CC(C)(C)CCCC1(C#N)CCCC1	ZINC000300878306	572006569	/nfs/dbraw/zinc/00/65/69/572006569.db2.gz	ODSQYYOSRYXKMP-UHFFFAOYSA-N	0	0	193.334	4.287	10	30		AIEERN
C=CC/C=C(\C)CC1CCCC1	ZINC000306120722	351899283	/nfs/dbraw/zinc/89/92/83/351899283.db2.gz	OTZSWZLHYGUISX-YRNVUSSQSA-N	0	0	164.292	4.089	10	30		AIEERN
C=CCC/C(C)=C/C1CCCC1	ZINC000306120883	351899349	/nfs/dbraw/zinc/89/93/49/351899349.db2.gz	XSLHUVSPTOJFIK-ZHACJKMWSA-N	0	0	164.292	4.089	10	30		AIEERN
C=C[C@@H](C)Sc1cccc(Cl)c1	ZINC000306295833	572597108	/nfs/dbraw/zinc/59/71/08/572597108.db2.gz	ACDCQYVBZXRXCT-MRVPVSSYSA-N	0	0	198.718	4.007	10	30		AIEERN
C=C[C@H](C)Sc1cccc(Cl)c1	ZINC000306295840	572583915	/nfs/dbraw/zinc/58/39/15/572583915.db2.gz	ACDCQYVBZXRXCT-QMMMGPOBSA-N	0	0	198.718	4.007	10	30		AIEERN
C=C(CC)CC1(C#N)CCC(C)CC1	ZINC000306528476	345400005	/nfs/dbraw/zinc/40/00/05/345400005.db2.gz	BMKVKXUMSGSQKM-UHFFFAOYSA-N	0	0	191.318	4.063	10	30		AIEERN
CC[C@@H]1CCC[C@H]([C@](C)(C#N)CC)C1	ZINC000306541140	351943752	/nfs/dbraw/zinc/94/37/52/351943752.db2.gz	POZXHNFRXUFLGK-AGIUHOORSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@H]1CCC[C@H]([C@@](C)(C#N)CC)C1	ZINC000306541141	351943594	/nfs/dbraw/zinc/94/35/94/351943594.db2.gz	POZXHNFRXUFLGK-FRRDWIJNSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@H]1CCC[C@@H]([C@@](C)(C#N)CC)C1	ZINC000306541142	351943348	/nfs/dbraw/zinc/94/33/48/351943348.db2.gz	POZXHNFRXUFLGK-JHJVBQTASA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@H]1CCC[C@@H]([C@](C)(C#N)CC)C1	ZINC000306541143	351943627	/nfs/dbraw/zinc/94/36/27/351943627.db2.gz	POZXHNFRXUFLGK-UPJWGTAASA-N	0	0	193.334	4.143	10	30		AIEERN
C=C[C@@H](C)Sc1ccccc1Cl	ZINC000306550235	345425522	/nfs/dbraw/zinc/42/55/22/345425522.db2.gz	VBVGTYVMNKQVPH-MRVPVSSYSA-N	0	0	198.718	4.007	10	30		AIEERN
C=C[C@H](C)Sc1ccccc1Cl	ZINC000306550236	345426068	/nfs/dbraw/zinc/42/60/68/345426068.db2.gz	VBVGTYVMNKQVPH-QMMMGPOBSA-N	0	0	198.718	4.007	10	30		AIEERN
C=C(C)c1c(C)sc2ccccc21	ZINC000307048766	572894727	/nfs/dbraw/zinc/89/47/27/572894727.db2.gz	JWFSQWNRZXGSNZ-UHFFFAOYSA-N	0	0	188.295	4.243	10	30		AIEERN
CCC[C@H](C)[C@@]1(C#N)CCCC[C@@H]1C	ZINC000307238027	345914394	/nfs/dbraw/zinc/91/43/94/345914394.db2.gz	GYJKBUNIRCEILL-AVGNSLFASA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)[C@]1(C#N)CCCC[C@@H]1C	ZINC000307238028	345914380	/nfs/dbraw/zinc/91/43/80/345914380.db2.gz	GYJKBUNIRCEILL-RWMBFGLXSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)[C@@]1(C#N)CCCC[C@H]1C	ZINC000307238029	345914414	/nfs/dbraw/zinc/91/44/14/345914414.db2.gz	GYJKBUNIRCEILL-XQQFMLRXSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)[C@]1(C#N)CCCC[C@H]1C	ZINC000307238030	345914219	/nfs/dbraw/zinc/91/42/19/345914219.db2.gz	GYJKBUNIRCEILL-YNEHKIRRSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC(CC)C1(C#N)CCC(C)CC1	ZINC000307258426	345929594	/nfs/dbraw/zinc/92/95/94/345929594.db2.gz	FRMOHIJTWLTZKY-UHFFFAOYSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)[C@@]1(C#N)CCC[C@@H](C)C1	ZINC000307407208	346023558	/nfs/dbraw/zinc/02/35/58/346023558.db2.gz	DLFVCFDINNSSAE-AGIUHOORSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)[C@@]1(C#N)CCC[C@H](C)C1	ZINC000307407217	346023524	/nfs/dbraw/zinc/02/35/24/346023524.db2.gz	DLFVCFDINNSSAE-AVGNSLFASA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)[C@]1(C#N)CCC[C@@H](C)C1	ZINC000307407223	346023502	/nfs/dbraw/zinc/02/35/02/346023502.db2.gz	DLFVCFDINNSSAE-FRRDWIJNSA-N	0	0	193.334	4.143	10	30		AIEERN
CCC[C@H](C)[C@]1(C#N)CCC[C@H](C)C1	ZINC000307407232	346023678	/nfs/dbraw/zinc/02/36/78/346023678.db2.gz	DLFVCFDINNSSAE-RWMBFGLXSA-N	0	0	193.334	4.143	10	30		AIEERN
C=CC/C(=C/Cl)C1CCCCC1	ZINC000307491336	572508586	/nfs/dbraw/zinc/50/85/86/572508586.db2.gz	PKIJLJYXCQBVLN-LUAWRHEFSA-N	0	0	184.710	4.266	10	30		AIEERN
C=C(C)CCC1(C#N)CCC(C)CC1	ZINC000307493875	346073244	/nfs/dbraw/zinc/07/32/44/346073244.db2.gz	BKHZDNQUTBIERB-UHFFFAOYSA-N	0	0	191.318	4.063	10	30		AIEERN
N#CC1(CC2CCC2)CCCCCC1	ZINC000307517122	346086833	/nfs/dbraw/zinc/08/68/33/346086833.db2.gz	WSAOLRNOLZCEGV-UHFFFAOYSA-N	0	0	191.318	4.041	10	30		AIEERN
C=C(C)CCC[C@H](C)/C=C\Cl	ZINC000307809564	572557394	/nfs/dbraw/zinc/55/73/94/572557394.db2.gz	YQKOLOGWYJRLEH-DMEOUFDRSA-N	0	0	172.699	4.121	10	30		AIEERN
C=C(C)CCC[C@@H](C)/C=C\Cl	ZINC000307809567	572559007	/nfs/dbraw/zinc/55/90/07/572559007.db2.gz	YQKOLOGWYJRLEH-GQYWMQPJSA-N	0	0	172.699	4.121	10	30		AIEERN
CCCCCCC/C(=C/Cl)OC	ZINC000307884876	572721985	/nfs/dbraw/zinc/72/19/85/572721985.db2.gz	IVLQWWFSCUGOSI-KTKRTIGZSA-N	0	0	190.714	4.074	10	30		AIEERN
C=CCC[C@@H](C)SCC=C(C)C	ZINC000307944876	572813722	/nfs/dbraw/zinc/81/37/22/572813722.db2.gz	HMNAOZKKVZKQJU-LLVKDONJSA-N	0	0	184.348	4.041	10	30		AIEERN
C=CCC[C@H](C)SCC=C(C)C	ZINC000307944878	572811818	/nfs/dbraw/zinc/81/18/18/572811818.db2.gz	HMNAOZKKVZKQJU-NSHDSACASA-N	0	0	184.348	4.041	10	30		AIEERN
C=C[C@@H](C)S[C@@H](C)c1cccs1	ZINC000307963066	572859298	/nfs/dbraw/zinc/85/92/98/572859298.db2.gz	YSLDZKYAUVBFRU-BDAKNGLRSA-N	0	0	198.356	4.117	10	30		AIEERN
C=C[C@H](C)S[C@H](C)c1cccs1	ZINC000307963067	572859102	/nfs/dbraw/zinc/85/91/02/572859102.db2.gz	YSLDZKYAUVBFRU-DTWKUNHWSA-N	0	0	198.356	4.117	10	30		AIEERN
C=C[C@H](C)S[C@@H](C)c1cccs1	ZINC000307963068	572858624	/nfs/dbraw/zinc/85/86/24/572858624.db2.gz	YSLDZKYAUVBFRU-IUCAKERBSA-N	0	0	198.356	4.117	10	30		AIEERN
C=C[C@@H](C)S[C@H](C)c1cccs1	ZINC000307963069	572860034	/nfs/dbraw/zinc/86/00/34/572860034.db2.gz	YSLDZKYAUVBFRU-RKDXNWHRSA-N	0	0	198.356	4.117	10	30		AIEERN
CCCCCCCCC1(C#N)CC1	ZINC000308180885	572906388	/nfs/dbraw/zinc/90/63/88/572906388.db2.gz	HDJTUMHCUVIUHU-UHFFFAOYSA-N	0	0	179.307	4.041	10	30		AIEERN
CCCC/C=C/CC/C=C\CCC=O	ZINC000308335608	573265747	/nfs/dbraw/zinc/26/57/47/573265747.db2.gz	NZWTVQRMZHEKSE-QMRMAQATSA-N	0	0	194.318	4.048	10	30		AIEERN
CCCC/C=C/CC/C=C/CCC=O	ZINC000308335609	573268058	/nfs/dbraw/zinc/26/80/58/573268058.db2.gz	NZWTVQRMZHEKSE-QPHGKBKNSA-N	0	0	194.318	4.048	10	30		AIEERN
CC(C)=CCCC/C=C(\C)CCC=O	ZINC000308337431	573272277	/nfs/dbraw/zinc/27/22/77/573272277.db2.gz	RNNXJPKZNJQOHH-UKTHLTGXSA-N	0	0	194.318	4.048	10	30		AIEERN
CC/C=C\C(=O)C[C@@H](CC)CCCC	ZINC000308447140	573819074	/nfs/dbraw/zinc/81/90/74/573819074.db2.gz	PSPCIMVOTDXEHZ-CUZBXDDWSA-N	0	0	196.334	4.128	10	30		AIEERN
C/C=C(/C)[C@@H](O)CCCCCCCC	ZINC000308454402	573850735	/nfs/dbraw/zinc/85/07/35/573850735.db2.gz	VJJHTHXRXZQWRU-XLVZXTRVSA-N	0	0	198.350	4.064	10	30		AIEERN
CC[C@](C)(C#N)[C@@H]1C=CCCCCC1	ZINC000308549123	571966345	/nfs/dbraw/zinc/96/63/45/571966345.db2.gz	PEVXZNGBCXIODA-CHWSQXEVSA-N	0	0	191.318	4.063	10	30		AIEERN
CC[C@@](C)(C#N)[C@@H]1C=CCCCCC1	ZINC000308549124	571966785	/nfs/dbraw/zinc/96/67/85/571966785.db2.gz	PEVXZNGBCXIODA-OLZOCXBDSA-N	0	0	191.318	4.063	10	30		AIEERN
CC[C@](C)(C#N)[C@H]1C=CCCCCC1	ZINC000308549126	571965919	/nfs/dbraw/zinc/96/59/19/571965919.db2.gz	PEVXZNGBCXIODA-QWHCGFSZSA-N	0	0	191.318	4.063	10	30		AIEERN
CC[C@@](C)(C#N)[C@H]1C=CCCCCC1	ZINC000308549128	571964858	/nfs/dbraw/zinc/96/48/58/571964858.db2.gz	PEVXZNGBCXIODA-STQMWFEESA-N	0	0	191.318	4.063	10	30		AIEERN
CCCCCCCC(=O)C1(CC)CC1	ZINC000308553509	573322546	/nfs/dbraw/zinc/32/25/46/573322546.db2.gz	TVHXQKKLEWWZCM-UHFFFAOYSA-N	0	0	196.334	4.106	10	30		AIEERN
C=CCCC[C@@]1(C#N)CCC[C@@H](C)C1	ZINC000308579638	573415043	/nfs/dbraw/zinc/41/50/43/573415043.db2.gz	JFKINPXIXYUXDQ-CHWSQXEVSA-N	0	0	191.318	4.063	10	30		AIEERN
C=CCCC[C@]1(C#N)CCC[C@H](C)C1	ZINC000308579641	573419162	/nfs/dbraw/zinc/41/91/62/573419162.db2.gz	JFKINPXIXYUXDQ-STQMWFEESA-N	0	0	191.318	4.063	10	30		AIEERN
C=CCCCCCC1(C#N)CCCC1	ZINC000308586933	573445890	/nfs/dbraw/zinc/44/58/90/573445890.db2.gz	MVGLGHJHKIYQRB-UHFFFAOYSA-N	0	0	191.318	4.207	10	30		AIEERN
CC/C=C(/CCO)CCCCCCC	ZINC000308619030	573544559	/nfs/dbraw/zinc/54/45/59/573544559.db2.gz	CKTWFRAWVVTVGA-UKTHLTGXSA-N	0	0	198.350	4.066	10	30		AIEERN
CCCCCCCC/C=C(\C)[C@@H](C)O	ZINC000308621299	573564217	/nfs/dbraw/zinc/56/42/17/573564217.db2.gz	FMJAUMJAQCAPDQ-XZHRJIJLSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCCC/C=C(\C)[C@H](C)O	ZINC000308621302	573563944	/nfs/dbraw/zinc/56/39/44/573563944.db2.gz	FMJAUMJAQCAPDQ-YLSINNKHSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCCC/C=C\C[C@@H](C)O	ZINC000308624318	573570026	/nfs/dbraw/zinc/57/00/26/573570026.db2.gz	JDIOQYNNAITBLG-BSYHEUMXSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCCC/C=C\C[C@H](C)O	ZINC000308624320	573567124	/nfs/dbraw/zinc/56/71/24/573567124.db2.gz	JDIOQYNNAITBLG-OEYXZAGESA-N	0	0	198.350	4.064	10	30		AIEERN
C/C=C\[C@H](O)CCCCCCCCC	ZINC000308626410	573545833	/nfs/dbraw/zinc/54/58/33/573545833.db2.gz	MMWYMEVNJMTXAJ-KPVYPLCOSA-N	0	0	198.350	4.064	10	30		AIEERN
C/C=C\[C@@H](O)CCCCCCCCC	ZINC000308626414	573545153	/nfs/dbraw/zinc/54/51/53/573545153.db2.gz	MMWYMEVNJMTXAJ-XFVCYKSVSA-N	0	0	198.350	4.064	10	30		AIEERN
CCCCCCC/C=C\C[C@@H](O)CC	ZINC000308629475	573553888	/nfs/dbraw/zinc/55/38/88/573553888.db2.gz	RVRWXENVVXTRSC-OEYXZAGESA-N	0	0	198.350	4.064	10	30		AIEERN
C/C=C(/C)[C@H](O)CCCCCCCC	ZINC000308631656	573590968	/nfs/dbraw/zinc/59/09/68/573590968.db2.gz	VJJHTHXRXZQWRU-QWGHSUKYSA-N	0	0	198.350	4.064	10	30		AIEERN
C=C(C)/C=C\c1[nH]c2ccccc2c1C	ZINC000308674096	573686290	/nfs/dbraw/zinc/68/62/90/573686290.db2.gz	AZHXIIKJJQGQMQ-HJWRWDBZSA-N	0	0	197.281	4.066	10	30		AIEERN
C=CCCC1CCC(CC)CC1	ZINC000404418851	571703112	/nfs/dbraw/zinc/70/31/12/571703112.db2.gz	HBJDRRCHJRNUBR-UHFFFAOYSA-N	0	0	166.308	4.169	10	30		AIEERN
C=CCCC[C@H]1C[C@H]1c1ccccc1	ZINC000404478162	572736335	/nfs/dbraw/zinc/73/63/35/572736335.db2.gz	ZPJJMLKMPYMNQJ-KBPBESRZSA-N	0	0	186.298	4.146	10	30		AIEERN
C=CCCC[C@@H]1C[C@H]1c1ccccc1	ZINC000404478163	572736244	/nfs/dbraw/zinc/73/62/44/572736244.db2.gz	ZPJJMLKMPYMNQJ-KGLIPLIRSA-N	0	0	186.298	4.146	10	30		AIEERN
C=CCCC[C@H]1C[C@@H]1c1ccccc1	ZINC000404478164	572734781	/nfs/dbraw/zinc/73/47/81/572734781.db2.gz	ZPJJMLKMPYMNQJ-UONOGXRCSA-N	0	0	186.298	4.146	10	30		AIEERN
C=CCCC[C@@H]1C[C@@H]1c1ccccc1	ZINC000404478165	572734493	/nfs/dbraw/zinc/73/44/93/572734493.db2.gz	ZPJJMLKMPYMNQJ-ZIAGYGMSSA-N	0	0	186.298	4.146	10	30		AIEERN
CCCCCCCc1ccccc1	ZINC000575154870	346713953	/nfs/dbraw/zinc/71/39/53/346713953.db2.gz	ULYCYBTYUHRSIF-UHFFFAOYSA-N	0	0	175.295	4.202	10	30		AIEERN
C#Cc1cc(C)cc(C(=C)C)c1C(C)C	ZINC000575669560	352884085	/nfs/dbraw/zinc/88/40/85/352884085.db2.gz	CDPOUEUFQSFMFV-UHFFFAOYSA-N	0	0	198.309	4.133	10	30		AIEERN
C=C[C@](C)(CCC)CCCC	ZINC000584608421	346724319	/nfs/dbraw/zinc/72/43/19/346724319.db2.gz	OPQXVRFRVFLJEX-LLVKDONJSA-N	0	0	154.297	4.169	10	30		AIEERN
C=CC/C=C(/Cl)c1ccc(C)cc1	ZINC000584609440	410122234	/nfs/dbraw/zinc/12/22/34/410122234.db2.gz	OOJIKFIDUVLXPA-LFYBBSHMSA-N	0	0	192.689	4.151	10	30		AIEERN
C=C[C@H](CC(=C)Cl)c1ccccc1	ZINC000584610698	346727421	/nfs/dbraw/zinc/72/74/21/346727421.db2.gz	ONJIHFGVRICIOL-LLVKDONJSA-N	0	0	192.689	4.099	10	30		AIEERN
C=C(CCC=C(C)C)c1ccco1	ZINC000584623098	352907625	/nfs/dbraw/zinc/90/76/25/352907625.db2.gz	AXKKCAUCQJKHPC-UHFFFAOYSA-N	0	0	176.259	4.039	10	30		AIEERN
C=C[C@H](C)CCc1ccc(Cl)cc1	ZINC000584631552	346735819	/nfs/dbraw/zinc/73/58/19/346735819.db2.gz	OLNFJFUGALFKDO-JTQLQIEISA-N	0	0	194.705	4.095	10	30		AIEERN
C=C[C@@H](C)CCc1ccc(Cl)cc1	ZINC000584631553	346735805	/nfs/dbraw/zinc/73/58/05/346735805.db2.gz	OLNFJFUGALFKDO-SNVBAGLBSA-N	0	0	194.705	4.095	10	30		AIEERN
C=C(C(C)C)[Si](CC)(CC)CC	ZINC000584650783	346742521	/nfs/dbraw/zinc/74/25/21/346742521.db2.gz	SFKWRHOECWLQGH-UHFFFAOYSA-N	0	0	184.399	4.246	10	30		AIEERN
CCCCCCCCCCCC=O	ZINC000585138964	346753071	/nfs/dbraw/zinc/75/30/71/346753071.db2.gz	AOKILAMWAXXPKC-UHFFFAOYSA-N	0	0	183.315	4.017	10	30		AIEERN
C[C@H]1CCCC[C@@]1(C#N)CC(C)(C)C	ZINC000713354945	572580958	/nfs/dbraw/zinc/58/09/58/572580958.db2.gz	FJYZIGPAZHVUKV-AAEUAGOBSA-N	0	0	193.334	4.143	10	30		AIEERN
C[C@@H]1CCCC[C@]1(C#N)CC(C)(C)C	ZINC000713354948	572581767	/nfs/dbraw/zinc/58/17/67/572581767.db2.gz	FJYZIGPAZHVUKV-DGCLKSJQSA-N	0	0	193.334	4.143	10	30		AIEERN
C[C@H]1CCCC[C@]1(C#N)CC(C)(C)C	ZINC000713354949	572581720	/nfs/dbraw/zinc/58/17/20/572581720.db2.gz	FJYZIGPAZHVUKV-WCQYABFASA-N	0	0	193.334	4.143	10	30		AIEERN
C[C@@H]1CCCC[C@@]1(C#N)CC(C)(C)C	ZINC000713354951	572581294	/nfs/dbraw/zinc/58/12/94/572581294.db2.gz	FJYZIGPAZHVUKV-YPMHNXCESA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H]1CC[C@@](C#N)(CC(C)(C)C)C1	ZINC000713355276	572579705	/nfs/dbraw/zinc/57/97/05/572579705.db2.gz	IFJZHDRXAKQGFT-AAEUAGOBSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@H]1CC[C@](C#N)(CC(C)(C)C)C1	ZINC000713355280	572580128	/nfs/dbraw/zinc/58/01/28/572580128.db2.gz	IFJZHDRXAKQGFT-DGCLKSJQSA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@H]1CC[C@](C#N)(CC(C)(C)C)C1	ZINC000713355284	572581965	/nfs/dbraw/zinc/58/19/65/572581965.db2.gz	IFJZHDRXAKQGFT-WCQYABFASA-N	0	0	193.334	4.143	10	30		AIEERN
CC[C@@H]1CC[C@@](C#N)(CC(C)(C)C)C1	ZINC000713355285	572580728	/nfs/dbraw/zinc/58/07/28/572580728.db2.gz	IFJZHDRXAKQGFT-YPMHNXCESA-N	0	0	193.334	4.143	10	30		AIEERN
C/C=C/C[C@H](CC)c1ccc(C#N)cc1	ZINC000714541211	572744297	/nfs/dbraw/zinc/74/42/97/572744297.db2.gz	ZMAXSGKTARZFBK-LQPUYASZSA-N	0	0	199.297	4.018	10	30		AIEERN
C/C=C/C[C@@H](CC)c1ccc(C#N)cc1	ZINC000714541212	572743868	/nfs/dbraw/zinc/74/38/68/572743868.db2.gz	ZMAXSGKTARZFBK-MASHWEEQSA-N	0	0	199.297	4.018	10	30		AIEERN
CC/C=C/C[C@H](C)c1ccc(C#N)cc1	ZINC000714565430	572859565	/nfs/dbraw/zinc/85/95/65/572859565.db2.gz	COEQGLHHUXPYAA-ITKZLYELSA-N	0	0	199.297	4.018	10	30		AIEERN
CC/C=C/C[C@@H](C)c1ccc(C#N)cc1	ZINC000714565432	572860035	/nfs/dbraw/zinc/86/00/35/572860035.db2.gz	COEQGLHHUXPYAA-ZYOFXKKJSA-N	0	0	199.297	4.018	10	30		AIEERN
C=CC[C@H](C)c1cc(C)c(C)cc1C	ZINC000715797761	573409589	/nfs/dbraw/zinc/40/95/89/573409589.db2.gz	RHTQGQMJLUIVNA-JTQLQIEISA-N	0	0	188.314	4.291	10	30		AIEERN
C=CC[C@@H](C)c1cc(C)c(C)cc1C	ZINC000715797781	573408744	/nfs/dbraw/zinc/40/87/44/573408744.db2.gz	RHTQGQMJLUIVNA-SNVBAGLBSA-N	0	0	188.314	4.291	10	30		AIEERN
C=CC[C@@H](C)CCCC(C)(C)C	ZINC000715807673	573437770	/nfs/dbraw/zinc/43/77/70/573437770.db2.gz	RENOKNATMRGVHS-LLVKDONJSA-N	0	0	168.324	4.415	10	30		AIEERN
C=CC[C@H](C)CCCC(C)(C)C	ZINC000715807675	573442408	/nfs/dbraw/zinc/44/24/08/573442408.db2.gz	RENOKNATMRGVHS-NSHDSACASA-N	0	0	168.324	4.415	10	30		AIEERN
C=CC[C@@H](C)C[C@@H](C)C(C)(C)C	ZINC000715808434	573449703	/nfs/dbraw/zinc/44/97/03/573449703.db2.gz	UBOWCXXVVQGQSE-GHMZBOCLSA-N	0	0	168.324	4.271	10	30		AIEERN
C=CC[C@@H](C)C[C@H](C)C(C)(C)C	ZINC000715808440	573454177	/nfs/dbraw/zinc/45/41/77/573454177.db2.gz	UBOWCXXVVQGQSE-MNOVXSKESA-N	0	0	168.324	4.271	10	30		AIEERN
C=CC[C@H](C)C[C@H](C)C(C)(C)C	ZINC000715808443	573451578	/nfs/dbraw/zinc/45/15/78/573451578.db2.gz	UBOWCXXVVQGQSE-QWRGUYRKSA-N	0	0	168.324	4.271	10	30		AIEERN
C=CC[C@H](C)C[C@@H](C)C(C)(C)C	ZINC000715808448	573453863	/nfs/dbraw/zinc/45/38/63/573453863.db2.gz	UBOWCXXVVQGQSE-WDEREUQCSA-N	0	0	168.324	4.271	10	30		AIEERN
C=CC[C@H](C)c1ccc(F)c(Cl)c1	ZINC000715808532	573455030	/nfs/dbraw/zinc/45/50/30/573455030.db2.gz	UQMJHOFDGMCRFU-QMMMGPOBSA-N	0	0	198.668	4.159	10	30		AIEERN
C=CC[C@H](C)c1coc2ccccc12	ZINC000715813760	573463454	/nfs/dbraw/zinc/46/34/54/573463454.db2.gz	LNHUMMUNRWHDOW-JTQLQIEISA-N	0	0	186.254	4.112	10	30		AIEERN
C=CC[C@@H](C)c1coc2ccccc12	ZINC000715813763	573464855	/nfs/dbraw/zinc/46/48/55/573464855.db2.gz	LNHUMMUNRWHDOW-SNVBAGLBSA-N	0	0	186.254	4.112	10	30		AIEERN
C=CC[C@@H](C)CC(C)(C)C(C)C	ZINC000715827783	573475192	/nfs/dbraw/zinc/47/51/92/573475192.db2.gz	HFENLKHZRBKBGZ-LLVKDONJSA-N	0	0	168.324	4.271	10	30		AIEERN
C=CC[C@H](C)CC(C)(C)C(C)C	ZINC000715827785	573474141	/nfs/dbraw/zinc/47/41/41/573474141.db2.gz	HFENLKHZRBKBGZ-NSHDSACASA-N	0	0	168.324	4.271	10	30		AIEERN
C=CCCCc1ccc(Cl)c(C)c1	ZINC000757155924	629717079	/nfs/dbraw/zinc/71/70/79/629717079.db2.gz	FOJMDNGIJAPIQD-UHFFFAOYSA-N	0	0	194.705	4.157	10	30		AIEERN
C=C(C)CCc1ccc(Cl)c(C)c1	ZINC000757156167	582945892	/nfs/dbraw/zinc/94/58/92/582945892.db2.gz	HUNPNXFNDWVKGT-UHFFFAOYSA-N	0	0	194.705	4.157	10	30		AIEERN
CCCCc1ccc([C@H](C)S)cc1	ZINC000757159652	629720494	/nfs/dbraw/zinc/72/04/94/629720494.db2.gz	GBWJAOJLKWZXCI-JTQLQIEISA-N	0	0	194.343	4.020	10	30		AIEERN
CCCCc1ccc([C@@H](C)S)cc1	ZINC000757159662	629717000	/nfs/dbraw/zinc/71/70/00/629717000.db2.gz	GBWJAOJLKWZXCI-SNVBAGLBSA-N	0	0	194.343	4.020	10	30		AIEERN
S[C@H]1CCCC[C@@H]1C1CCCCC1	ZINC000757163114	582469063	/nfs/dbraw/zinc/46/90/63/582469063.db2.gz	LCSSRMXMXVOJFI-NEPJUHHUSA-N	0	0	198.375	4.055	10	30		AIEERN
S[C@@H]1CCCC[C@H]1C1CCCCC1	ZINC000757163134	582469065	/nfs/dbraw/zinc/46/90/65/582469065.db2.gz	LCSSRMXMXVOJFI-NWDGAFQWSA-N	0	0	198.375	4.055	10	30		AIEERN
S[C@H]1CCCC[C@H]1C1CCCCC1	ZINC000757163144	582468832	/nfs/dbraw/zinc/46/88/32/582468832.db2.gz	LCSSRMXMXVOJFI-RYUDHWBXSA-N	0	0	198.375	4.055	10	30		AIEERN
S[C@@H]1CCCC[C@@H]1C1CCCCC1	ZINC000757163146	582468687	/nfs/dbraw/zinc/46/86/87/582468687.db2.gz	LCSSRMXMXVOJFI-VXGBXAGGSA-N	0	0	198.375	4.055	10	30		AIEERN