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view test-data/winter_pos.tabular @ 4:eb581a101672 draft

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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 28da8cdf5f9cc45575b614a329da5790803e59c4
author tomnl
date Thu, 01 Aug 2019 09:02:47 -0400
parents 5ee936e570a7
children c53ed894d736
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name	sample_name	ExplPeaks	FormulasOfExplPeaks	FragmenterScore	FragmenterScore_Values	IUPACName	Identifier	InChI	InChIKey	InChIKey1	InChIKey2	MaximumTreeDepth	MolecularFormula	MonoisotopicMass	NoExplPeaks	NumberPeaksUsed	OfflineMetFusionScore	SMILES	Score	XlogP3
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	71774044	InChI=1S/C8H20S/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3	OPMSGHPOQIQQRS-UHFFFAOYSA-N	OPMSGHPOQIQQRS	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.37031340993170037	CCCS(C)(C)CCC	1.0	2.7
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	90984195	InChI=1S/C8H20S/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3	HCGXHQGSWBNABQ-UHFFFAOYSA-N	HCGXHQGSWBNABQ	UHFFFAOYSA	2	C8H20S	148.129	0	1	0.37031340993170037	CCCCS(C)(C)CC	1.0	2.5
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	118334050	InChI=1S/C8H20S/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3	DFXVYXYADDYUJD-UHFFFAOYSA-N	DFXVYXYADDYUJD	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36926576244719395	CC(C)CCS(C)(C)C	0.9971709166981028	2.6
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123293059	InChI=1S/C8H20S/c1-6-7-8-9(2,3,4)5/h2,6-8H2,1,3-5H3	VKPVIYIHVYLQST-UHFFFAOYSA-N	VKPVIYIHVYLQST	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3684945074886764	CCCCS(=C)(C)(C)C	0.995088208003703	2.8
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123234955	InChI=1S/C8H20S/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3	DOMKJZGKNOYRJJ-UHFFFAOYSA-N	DOMKJZGKNOYRJJ	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3683393688910061	CCCCCS(C)(C)C	0.9946692693600852	2.7
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	89554176	InChI=1S/C8H20S/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3	VYPWEAXBOOOKCI-UHFFFAOYSA-N	VYPWEAXBOOOKCI	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36709061213382005	CCC(C)CS(C)(C)C	0.9912971075001721	2.6
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123581531	InChI=1S/C8H20S/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3	HCQWOWHBTFNYPP-UHFFFAOYSA-N	HCQWOWHBTFNYPP	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36709061213382005	CCS(C)(C)CC(C)C	0.9912971075001721	2.6
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	87264764	InChI=1S/C8H20S/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3	FEBVEQKYAVNHNG-UHFFFAOYSA-N	FEBVEQKYAVNHNG	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36652111503388624	CCCS(C)(CC)CC	0.9897592288150905	2.5
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123984437	InChI=1S/C8H20S/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3	YKCWUJTZJUTSRN-UHFFFAOYSA-N	YKCWUJTZJUTSRN	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3664270843356405	CCCS(C)(C)C(C)C	0.9895053068783637	2.6
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123872005	InChI=1S/C8H20S/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3	KBFUVSMTQRNXGQ-UHFFFAOYSA-N	KBFUVSMTQRNXGQ	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3663869306245073	CCCC(C)S(C)(C)C	0.9893968751822483	2.6
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123948136	InChI=1S/C8H20S/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3	ZYNXVEVNBFJHMI-UHFFFAOYSA-N	ZYNXVEVNBFJHMI	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3656751432291684	CCS(C)(C)C(C)(C)C	0.9874747536056352	2.3
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123803452	InChI=1S/C8H20S/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3	ZHZXMNSILACQJD-UHFFFAOYSA-N	ZHZXMNSILACQJD	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36455825243445783	CC(C)(C)CS(C)(C)C	0.9844586846090613	2.6
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123238142	InChI=1S/C8H20S/c1-8(2,3)9(4,5,6)7/h4H2,1-3,5-7H3	MHTHCHOFVCHNNE-UHFFFAOYSA-N	MHTHCHOFVCHNNE	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3639692824707562	CC(C)(C)S(=C)(C)(C)C	0.9828682211046199	2.5
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	123783676	InChI=1S/C8H20S/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3	ZCBRJDQJQQIBLD-UHFFFAOYSA-N	ZCBRJDQJQQIBLD	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36132433279984155	CC(C)C(C)S(C)(C)C	0.9757257585310866	2.7
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	124024892	InChI=1S/C8H20S/c1-6-9(5,7-2)8(3)4/h8H,6-7H2,1-5H3	DDEBKFCAMMLLID-UHFFFAOYSA-N	DDEBKFCAMMLLID	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.36108097450101784	CCS(C)(CC)C(C)C	0.9750685900562301	2.4
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	71333882	InChI=1S/C8H20S/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3	SXWKZTWDTIPKBA-UHFFFAOYSA-N	SXWKZTWDTIPKBA	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3572449605858658	CCS(CC)(CC)CC	0.9647097593677613	2.4
pos_27_winter_Marpol_27_2.E.3_01_17272:1	1_metfrag_result	NA	NA	0.0	NA	NA	101143022	InChI=1S/C8H20S/c1-7(2)9(5,6)8(3)4/h7-8H,1-6H3	UNWDWRIMCKJGJD-UHFFFAOYSA-N	UNWDWRIMCKJGJD	UHFFFAOYSA	2	C8H20S	148.128572	0	1	0.3555577980035878	CC(C)S(C)(C)C(C)C	0.960153719707763	2.5
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	NA	123568211	InChI=1S/C7H18OS/c1-9(2,3)7-5-4-6-8/h8H,4-7H2,1-3H3	BNLKZPOOXDSOSY-UHFFFAOYSA-N	BNLKZPOOXDSOSY	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022857009601882056	CS(C)(C)CCCCO	1.9899872329080805	0.9
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	NA	123308333	InChI=1S/C7H18OS/c1-7(5-6-8)9(2,3)4/h7-8H,5-6H2,1-4H3	RTUNNSJJHQVEDQ-UHFFFAOYSA-N	RTUNNSJJHQVEDQ	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.022805153560191912	CC(CCO)S(C)(C)C	1.987741233973112	1.0
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	NA	123245344	InChI=1S/C7H18OS/c1-5-9(3,4)7-6-8-2/h5-7H2,1-4H3	BUTLEZPSEDCLSW-UHFFFAOYSA-N	BUTLEZPSEDCLSW	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02276829236137816	CCS(C)(C)CCOC	1.9861446945809993	1.1
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	NA	126638770	InChI=1S/C7H18OS/c1-5-8-6-7-9(2,3)4/h5-7H2,1-4H3	SYRVDUPDGZOMBC-UHFFFAOYSA-N	SYRVDUPDGZOMBC	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02276829236137816	CCOCCS(C)(C)C	1.9861446945809993	1.1
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	NA	123525692	InChI=1S/C7H18OS/c1-6-9(4,5)8-7(2)3/h7H,6H2,1-5H3	COLZSXHTNPWOHW-UHFFFAOYSA-N	COLZSXHTNPWOHW	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02275312894277992	CCS(C)(C)OC(C)C	1.985487933653784	2.1
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	NA	58695816	InChI=1S/C7H18OS/c1-5-9(4,8)6-7(2)3/h7-8H,5-6H2,1-4H3	YVEZQQHMNVRXPO-UHFFFAOYSA-N	YVEZQQHMNVRXPO	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02274951973257665	CCS(C)(CC(C)C)O	1.9853316108414674	2.1
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C6H15OS]+H+	243.8665625838086	272.0	NA	89211123	InChI=1S/C7H18OS/c1-5-6-7-9(2,3,4)8/h5-7H2,1-4H3	BGTWRHYGGYOOIX-UHFFFAOYSA-N	BGTWRHYGGYOOIX	UHFFFAOYSA	2	C7H18OS	150.107836	1	1	0.02269501983120293	CCCCS(=O)(C)(C)C	1.982971100543117	1.6
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	136.090178471023_999.0	136.090178471023:[C5H8BN4]+H+	217.19878773449526	348.0	NA	123610277	InChI=1S/C6H11BN4/c1-2-3(8)4(9)5(10)6(2)11-7/h2-3,9-10H,7-8H2,1H3	OJJUQUSLUAKVQC-UHFFFAOYSA-N	OJJUQUSLUAKVQC	UHFFFAOYSA	2	C6H11BN4	150.107676	1	1	0.02289361473950193	BN=C1C(C(C(=N)C1=N)N)C	1.882218719599126	NA
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	NA	22620779	InChI=1S/C8H13BNO/c9-10-3-1-7(2-4-10)8(5-10)6-11-8/h7H,1-6H2/q+1	PLFWYAVASHIDNJ-UHFFFAOYSA-N	PLFWYAVASHIDNJ	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.023088186233210052	[B][N+]12CCC(CC1)C3(C2)CO3	1.0	NA
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	NA	88891894	InChI=1S/C8H13BNO/c1-3-8-4-6-10(7-5-8)9-11-2/h1,8H,4-7H2,2H3	KMQRCHOIXNGVRQ-UHFFFAOYSA-N	KMQRCHOIXNGVRQ	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.023065238346605097	[B](N1CCC(CC1)C#C)OC	0.9990060766847095	NA
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	NA	68349908	InChI=1S/C8H13BNO/c1-2-5-10-6-3-8(9-11)4-7-10/h3,6-7,11H,2,4-5H2,1H3/q+1	SQSPCGRPLQBVME-UHFFFAOYSA-N	SQSPCGRPLQBVME	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.02302060402977264	B(=C1CC=[N+](C=C1)CCC)O	0.9970728664974037	NA
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	NA	68196356	InChI=1S/C8H13BNO/c1-7(2)10-5-3-8(9-11)4-6-10/h3,5-7,11H,4H2,1-2H3/q+1	MTVNCMONVSIFOD-UHFFFAOYSA-N	MTVNCMONVSIFOD	UHFFFAOYSA	2	C8H13BNO	150.109019	0	1	0.023020198217323335	B(=C1CC=[N+](C=C1)C(C)C)O	0.9970552898698936	NA
pos_27_winter_Marpol_27_2.E.3_01_17272:2	2_metfrag_result	NA	NA	0.0	NA	NA	24750697	InChI=1S/C7H14F2N/c1-10(7(8)9)5-3-2-4-6-10/h7H,2-6H2,1H3/q+1	SIBIOKOZJHIJMS-UHFFFAOYSA-N	SIBIOKOZJHIJMS	UHFFFAOYSA	2	C7H14F2N	150.109431	0	1	0.02300285838009138	C[N+]1(CCCCC1)C(F)F	0.9963042634767066	2.1
pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	NA	5366868	InChI=1S/C6H17NP2/c1-8-5-3-7-4-6-9-2/h7-9H,3-6H2,1-2H3	RVTLJXOPJDPRHE-UHFFFAOYSA-N	RVTLJXOPJDPRHE	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.45140772010205	CPCCNCCPC	1.0	-0.8
pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	NA	58378282	InChI=1S/C7H10BN2O2/c1-10(2)7-4-3-6(5-9-7)12-8-11/h3-5,11H,1-2H3	QHOASYSLTRWFLE-UHFFFAOYSA-N	QHOASYSLTRWFLE	UHFFFAOYSA	2	C7H10BN2O2	165.083533	0	4	1.4368415504803755	[B](O)OC1=CN=C(C=C1)N(C)C	0.9899641090370869	NA
pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	NA	118466038	InChI=1S/C6H17NP2/c1-2-3-4-5-7-6(8)9/h6-7H,2-5,8-9H2,1H3	MUPHWFJAEIJEIH-UHFFFAOYSA-N	MUPHWFJAEIJEIH	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.4012564221042403	CCCCCNC(P)P	0.9654464439569856	1.2
pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	NA	118465823	InChI=1S/C6H17NP2/c1-5(2)3-4-7-6(8)9/h5-7H,3-4,8-9H2,1-2H3	KXVGLETZDOCVAI-UHFFFAOYSA-N	KXVGLETZDOCVAI	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.3874310492195352	CC(C)CCNC(P)P	0.9559209517791344	1.1
pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	NA	88561256	InChI=1S/C6H17NP2/c1-2-3-4-5-7-9-6-8/h7,9H,2-6,8H2,1H3	NYXBRAOBECJQFG-UHFFFAOYSA-N	NYXBRAOBECJQFG	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.3772262996491444	CCCCCNPCP	0.9488900193753346	1.3
pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	NA	59378717	InChI=1S/C6H17NP2/c1-2-7(3-5-8)4-6-9/h2-6,8-9H2,1H3	DJYGWJAVNHDNOO-UHFFFAOYSA-N	DJYGWJAVNHDNOO	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.3675250933503336	CCN(CCP)CCP	0.9422060213750147	0.0
pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	NA	88561255	InChI=1S/C6H17NP2/c1-3-4-6(2)7-9-5-8/h6-7,9H,3-5,8H2,1-2H3	WKJYQRAZFDCION-UHFFFAOYSA-N	WKJYQRAZFDCION	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.3385972310958758	CCCC(C)NPCP	0.922275121288288	1.1
pos_27_winter_Marpol_27_2.E.3_01_17272:3	3_metfrag_result	NA	NA	0.0	NA	NA	134850208	InChI=1S/C6H17NP2/c1-2-3-4-7(5-8)6-9/h2-6,8-9H2,1H3	IPTFVYBOOPTMSN-UHFFFAOYSA-N	IPTFVYBOOPTMSN	UHFFFAOYSA	2	C6H17NP2	165.083624	0	4	1.3261173348983708	CCCCN(CP)CP	0.913676644082567	1.1