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chemical-groups - npm Package Compare versions

Comparing version 0.12.0 to 0.12.1

4

package.json
{
"name": "chemical-groups",
"version": "0.12.0",
"version": "0.12.1",
"description": "JSON containing information about chemical groups",

@@ -20,3 +20,3 @@ "main": "src/index.js",

"homepage": "https://github.com/cheminfo-js/mf-parser/tree/master/packages/chemical-elements#readme",
"gitHead": "aa2e6571c5f7121dda616b7d6920b7a653a8f9c7"
"gitHead": "cc0873275c6a22fafb6babe866e8164ee25e0d30"
}

2458

src/groups.js
'use strict';
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diradical","mf":"C9H10N2O4","ocl":{"value":"fhiPQ@IVaPpP^HgEIYg^Y~gG^jjjifZpaXWH@","coordinates":"!BneB]^HipIvzsgGBJvW@XSRx@JpXBnM[aAnDAc|[a@"},"mass":210.1870567313397,"monoisotopicMass":210.06405680944,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":10},{"symbol":"N","number":2},{"symbol":"O","number":4}]},{"symbol":"Amp","name":"Adenosine monophosphate diradical","mf":"C10H12N5O6P","oneLetter":"A","alternativeOneLetter":"α","ocl":{"value":"fakhs@INBwlJ\\TgHOFwaEqrIQQSYQJIRIMLyxMVuUUUPLpEPQDqBId@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[BXkUyPWe_}IGtdBo@J|@"},"mass":329.20635561758047,"monoisotopicMass":329.05252012475,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":12},{"symbol":"N","number":5},{"symbol":"O","number":6},{"symbol":"P","number":1}]},{"symbol":"Cmp","name":"Cytidine monophosphate diradical","mf":"C9H12N3O7P","oneLetter":"C","alternativeOneLetter":"ς","ocl":{"value":"ff}qs@I^kBgENSdGc[pbxyDhhilheDiLv\\BVjjjjYfZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmBXkUyPWe_hDj{P"},"mass":305.1816182222719,"monoisotopicMass":305.04128673546,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":12},{"symbol":"N","number":3},{"symbol":"O","number":7},{"symbol":"P","number":1}]},{"symbol":"Gmp","name":"Guanosine monophosphate diradical","mf":"C10H12N5O7P","oneLetter":"G","alternativeOneLetter":"γ","ocl":{"value":"fi{is@INBwlJ\\TgHp^MoBKcdRbbfrbTRdR\\SN^CUmUUUUKMSMQDSDHfP@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[BXkUyPWe_}IOtdBo@wLPkp"},"mass":345.20576054189877,"monoisotopicMass":345.04743474432,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":12},{"symbol":"N","number":5},{"symbol":"O","number":7},{"symbol":"P","number":1}]},{"symbol":"Tmp","name":"Thymidine monophosphate diradical","mf":"C10H13N2O8P","oneLetter":"T","alternativeOneLetter":"τ","ocl":{"value":"fncPK@I^aSbgIrtGc[pbxyDhhilheDiLjs`RuUUUSLuMDQLPbY@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`RfOrGCZ{PkmBXkUyPWe_hDn`Rkm@"},"mass":320.1929965859354,"monoisotopicMass":320.04095238282997,"unsaturation":10,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":13},{"symbol":"N","number":2},{"symbol":"O","number":8},{"symbol":"P","number":1}]},{"symbol":"Ump","name":"Uridine monophosphate diradical","mf":"C9H11N2O8P","oneLetter":"U","alternativeOneLetter":"υ","ocl":{"value":"ff}PK@I^aSbgIsTGc[pbxyDhhilheDiLv\\BVjjjjYffbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmBXkUyPWe_hDj{P"},"mass":306.1663791810886,"monoisotopicMass":306.02530231837,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":11},{"symbol":"N","number":2},{"symbol":"O","number":8},{"symbol":"P","number":1}]},{"symbol":"Rmp","name":"Ribose monophosphate 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diradical","mf":"C10H14N2O11P2","ocl":{"value":"fmgQh`I^aSbgQSglu`|[^C_@[bdls^rruo}LxDmUUUTruTsTQDqBId@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDn`RfOrntIbmWeA^Up"},"mass":400.172914111366,"monoisotopicMass":400.00728327219,"unsaturation":10,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":14},{"symbol":"N","number":2},{"symbol":"O","number":11},{"symbol":"P","number":2}]},{"symbol":"Udp","name":"Uridine diphosphate diradical","mf":"C9H12N2O11P2","ocl":{"value":"fe{Qh`I^aSbgQSehy`|[^E_CkcdRbbfrbTRdqrdYpIZjjjiejfZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmBXkUyPWe\\"},"mass":386.14629670651925,"monoisotopicMass":385.99163320773005,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":12},{"symbol":"N","number":2},{"symbol":"O","number":11},{"symbol":"P","number":2}]},{"symbol":"Atp","name":"Adenosine triphosphate diradical","mf":"C10H14N5O12P3","ocl":{"value":"e`TZCJ@IG@nahJNEHdliemgo`OFspZ|CoByqrIQQSYQJIRIGIRWRL\\^AU]UUUUPKPQMTuABDpaBX`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[A^TIbmWe_}IOtdf@HJ|@kpWeBXkUyWf@JXkUyPWe\\"},"mass":489.16619066844174,"monoisotopicMass":488.98518190347005,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":14},{"symbol":"N","number":5},{"symbol":"O","number":12},{"symbol":"P","number":3}]},{"symbol":"Ctp","name":"Cytidine triphosphate diradical","mf":"C9H14N3O13P3","ocl":{"value":"fgqZ`I^[BgENbgOQsO\\Gc[pkxK|MnNQJJJ[JIQJSGJPzQg@ejjjjfVffjZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmA^TIbmWe^X@ibmWeA^Up"},"mass":465.1414532731331,"monoisotopicMass":464.97394851418,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":14},{"symbol":"N","number":3},{"symbol":"O","number":13},{"symbol":"P","number":3}]},{"symbol":"Gtp","name":"Guanosine triphosphate diradical","mf":"C10H14N5O13P3","ocl":{"value":"eh\\ZKJ@IG@nahJNEHdliemco`POFspZ|KoAyqrIQQSYQJIRIGQJQzQccpJkjjjjjeZjYZijbDIaBDq@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[A^TIbmWe]}IOtdfOpJ|C\\qBoA^TIbmWe^X@ibmWeA^Up"},"mass":505.16559559276,"monoisotopicMass":504.98009652304,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":14},{"symbol":"N","number":5},{"symbol":"O","number":13},{"symbol":"P","number":3}]},{"symbol":"Ttp","name":"Thymidine triphosphate diradical","mf":"C10H15N2O14P3","ocl":{"value":"eo`TGJ@IOHJNEGHdlnaiekg`OFspZ|Mo@yqrIQQSYQJIRY[ZPzQc`HjjjjjYZjVjZbDIaBDq@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDn`Rf@JntEyPfJu^Uy`BfJu^TEyW"},"mass":480.15283163679663,"monoisotopicMass":479.97361416155,"unsaturation":10,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":15},{"symbol":"N","number":2},{"symbol":"O","number":14},{"symbol":"P","number":3}]},{"symbol":"Utp","name":"Uridine triphosphate diradical","mf":"C9H13N2O14P3","ocl":{"value":"fgPz`I^aSbgQSeoQsO\\Gc[pkxK|MnNQJJJ[JIQJSGJPzQg@ejjjjfVjVjZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmA^TIbmWe^X@ibmWeA^Up"},"mass":466.12621423194986,"monoisotopicMass":465.95796409709004,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":13},{"symbol":"N","number":2},{"symbol":"O","number":14},{"symbol":"P","number":3}]},{"symbol":"Ade","name":"Adenosine diradical","mf":"C10H11N5O3","ocl":{"value":"fbmia@IV|gLJ\\Axj\\Tef[vyWV\\]zJZjjj`PJ`bIbDSH@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|Y{DJ|Ifp_RS}I@kpBo@"},"mass":249.22643809214986,"monoisotopicMass":249.08618923539,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":11},{"symbol":"N","number":5},{"symbol":"O","number":3}]},{"symbol":"Cyt","name":"Cytidine diradical","mf":"C9H11N3O4","ocl":{"value":"fdypQ@INcBgK@|UNJRsM{\\~sg`uUUULmQDSDHfP@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPF@InD@"},"mass":225.20170069684127,"monoisotopicMass":225.0749558461,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":11},{"symbol":"N","number":3},{"symbol":"O","number":4}]},{"symbol":"Gua","name":"Guanosine diradical","mf":"C10H11N5O4","ocl":{"value":"fj}hQ@IV|gLJ\\JCqTxiKLwmroKNN}EMUUUTkTuDQLPbY@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|Y{DJ|Ifp_RS}I@kpY{DJ|@"},"mass":265.22584301646816,"monoisotopicMass":265.08110385496,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":11},{"symbol":"N","number":5},{"symbol":"O","number":4}]},{"symbol":"Thy","name":"Thymidine diradical","mf":"C10H12N2O5","ocl":{"value":"fleQQ@INaSed`|UNJRsM{\\zlyxMUUUSMMDQLPbY@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPFOpXFxP"},"mass":240.21307906050478,"monoisotopicMass":240.07462149347,"unsaturation":10,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":12},{"symbol":"N","number":2},{"symbol":"O","number":5}]},{"symbol":"Ura","name":"Uridine diradical","mf":"C9H10N2O5","ocl":{"value":"fdyQQ@INaSeh`|UNJRsM{\\~sg`uUUULsQDSDHfP@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPFOqnD@"},"mass":226.18646165565798,"monoisotopicMass":226.05897142901,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":10},{"symbol":"N","number":2},{"symbol":"O","number":5}]}]
module.exports = [
{
symbol: 'Abu',
name: '2-Aminobutyric acid diradical',
mf: 'C4H7NO',
ocl: { value: 'dazHPBPOEgEInVZjcH@', coordinates: '!BJLtni|c|rDvN@Dc|rOp' },
mass: 85.10463700109551,
monoisotopicMass: 85.05276384961,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Acet',
name: 'Acetyl',
mf: 'C2H3O',
ocl: { value: 'gCaHDEeIi`@', coordinates: '!BbOrN@HbM' },
mass: 43.04469897995611,
monoisotopicMass: 43.01838971626,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 2 },
{ symbol: 'H', number: 3 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Acm',
name: 'Acetamidomethyl',
mf: 'C3H6NO',
ocl: { value: 'd@', coordinates: '' },
mass: 72.08596035030448,
monoisotopicMass: 72.04493881738,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 3 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Adao',
name: 'Adamantyloxy',
mf: 'C10H15O',
mass: 151.2258752025074,
monoisotopicMass: 151.11229010302,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 15 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Aib',
name: 'alpha-Aminoisobutyric acid diradical',
mf: 'C4H7NO',
ocl: { value: 'dazHPBPOGgEInfZj@@', coordinates: '!BJLtni|c|rDvN@Ao|RGp' },
mass: 85.10463700109551,
monoisotopicMass: 85.05276384961,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Ala',
name: 'Alanine diradical',
mf: 'C3H5NO',
oneLetter: 'A',
alternativeOneLetter: 'α',
ocl: { value: 'gNyDBaxmqR[fZjZ@', coordinates: '!BJLtni|c|rDvN@Dc|' },
mass: 71.07801959624871,
monoisotopicMass: 71.03711378515,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 3 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Arg',
name: 'Arginine diradical',
mf: 'C6H12N4O',
oneLetter: 'R',
alternativeOneLetter: 'ρ',
ocl: {
value: 'dkLhPBgSPOEgEInWUijjihr@@',
coordinates: '!BJLtni|c|rDvN@Dc|rOqnpLc|[lB[Lc|',
},
mass: 156.18592219918227,
monoisotopicMass: 156.10111102405,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 4 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Argp',
name: 'Arginine triradical',
mf: 'C6H11N4O',
ocl: {
value: 'dglhpHpil@gWDEI[UYZfjji`T@',
coordinates: '!BuSWK]^L[mWKV{_urw^_xAMu~t@mE]LKn|',
},
mass: 155.1779814451265,
monoisotopicMass: 155.09328599182,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 4 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Asn',
name: 'Asparagine diradical',
mf: 'C4H6N2O2',
oneLetter: 'N',
alternativeOneLetter: 'η',
ocl: {
value: 'deeDPBeACqYqR[ezZjZL`@',
coordinates: '!BJLtni|c|rDvN@Dc|ROpnPDcM',
},
mass: 114.10280438280381,
monoisotopicMass: 114.04292744137999,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Asnp',
name: 'Asparagine triradical',
mf: 'C4H5N2O2',
ocl: {
value: 'dmUDpH[E@IEqgqRVvVijjXi@@',
coordinates: '!Bvrt{Bx@N~w^]xaMv~tHoEo|Kn\\',
},
mass: 113.09486362874803,
monoisotopicMass: 113.03510240915,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Asp',
name: 'Aspartic acid diradical',
mf: 'C4H5NO3',
oneLetter: 'D',
alternativeOneLetter: 'δ',
ocl: {
value: 'defLPBPYCqYqR[ezZjZL`@',
coordinates: '!BJLtni|c|rDvN@Dc|ROpnPDcM',
},
mass: 115.08756534162052,
monoisotopicMass: 115.02694302429,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Aspp',
name: 'Aspartic acid triradical',
mf: 'C4H4NO3',
ocl: {
value: 'dmVLpFcE@IEqgqRVvVijjXi@@',
coordinates: '!Bfru[Bx@Vzv^MxaMfztHoAm|Kn\\',
},
mass: 114.07962458756472,
monoisotopicMass: 114.01911799206,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 4 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Asu',
name: 'alpha-Aminosuberic acid diradical',
mf: 'C8H13NO3',
ocl: {
value: 'dgnLPBP{CqYqR[euVfjjihr@@',
coordinates: '!BJJtny|c|bDwN@@b|ROqn`Dc|[hAHFz@RJt',
},
mass: 171.19403496100773,
monoisotopicMass: 171.08954328213002,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Asup',
name: 'alpha-Aminosuberic acid triradical',
mf: 'C8H12NO3',
ocl: {
value: 'do^LpEcG@IMqoqRVuUejZjjibT@',
coordinates: '!Bvzw[Fx@vzunM}nm[c_[[YzwBDu[k_@|fpnEp',
},
mass: 170.18609420695194,
monoisotopicMass: 170.0817182499,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Boc',
name: 't-Butoxycarbonyl',
mf: 'C5H9O2',
ocl: { value: 'daxD`DpEeImjZj@@', coordinates: '!BbOqn@HambOrH[Vx@bOp' },
mass: 101.12395611881479,
monoisotopicMass: 101.06025452921,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Bom',
name: 'Benzyloxymethyl',
mf: 'C8H9O',
ocl: {
value: 'deTH`DAYRUYTYj`@@@',
coordinates: '!B@OP@[PCt@Et@}Fz@Ft@[Vz',
},
mass: 121.15675888470227,
monoisotopicMass: 121.06533990964,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 9 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Brz',
name: '2-Bromobenzyloxycarbonyl',
mf: 'C8H6BrO2',
ocl: { value: 'd@', coordinates: '' },
mass: 214.03586932736317,
monoisotopicMass: 212.95511703252,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 6 },
{ symbol: 'Br', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Bu',
name: 'Butyl',
mf: 'C4H9',
ocl: { value: 'd@', coordinates: '' },
mass: 57.114410373442986,
monoisotopicMass: 57.07042529007,
unsaturation: -1,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 9 },
],
},
{
symbol: 'Bum',
name: 't-Butoxymethyl',
mf: 'C5H11O',
ocl: { value: 'gNqHDEeIVjj`@', coordinates: '!BbOrH[Xa|bFun@Mo|' },
mass: 87.14043270260808,
monoisotopicMass: 87.08098997409999,
unsaturation: -1,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 11 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Bz',
name: 'Benzoyl',
mf: 'C7H5O',
ocl: {
value: 'didH`DAYR[e^FX@@@@',
coordinates: '!BbOrn@HbmbOrnUxbmbJvnUp',
},
mass: 105.1142599717439,
monoisotopicMass: 105.03403978072,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 5 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Bzl',
name: 'Benzyl',
mf: 'C7H7',
ocl: { value: 'daD@`@VTeeVz`@@@', coordinates: '!B@OP@[PCtkm|@[PBmkm|' },
mass: 91.13073655553718,
monoisotopicMass: 91.05477522561,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 7 },
],
},
{
symbol: 'Bn',
name: 'Benzyl',
mf: 'C7H7',
ocl: { value: 'daD@`@VTeeVz`@@@', coordinates: '!B@OP@[PCtkm|@[PBmkm|' },
mass: 91.13073655553718,
monoisotopicMass: 91.05477522561,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 7 },
],
},
{
symbol: 'Bzlo',
name: 'Benzyloxy',
mf: 'C7H7O',
ocl: {
value: 'didH`HAYRUe^Fh@@@@',
coordinates: '!B@Jt@}@Am@ORnwpBm@Jvnwp',
},
mass: 107.13014147985547,
monoisotopicMass: 107.04968984518,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 7 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Cha',
name: 'beta-Cyclohexylalanine diradical',
mf: 'C9H15NO',
mass: 153.22184251721796,
monoisotopicMass: 153.11536410745,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 15 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Chxo',
name: 'Cyclohexyloxy',
mf: 'C6H11O',
ocl: { value: 'daDH`HAYRVU[jjj@@', coordinates: '!B@OP@[PCtkm|@[PBmkm|' },
mass: 99.15116859934332,
monoisotopicMass: 99.08098997409999,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Cit',
name: 'Citrulline diradical',
mf: 'C6H11N3O2',
ocl: { value: 'd@', coordinates: '' },
mass: 157.170683157999,
monoisotopicMass: 157.08512660696,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Citp',
name: 'Citrulline triradical',
mf: 'C6H10N3O2',
mass: 156.16274240394318,
monoisotopicMass: 156.07730157473,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 10 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Clz',
name: '2-Chlorobenzyloxycarbonyl',
mf: 'C8H6ClO2',
mass: 169.58527912946118,
monoisotopicMass: 169.00563211451998,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 6 },
{ symbol: 'Cl', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Cp',
name: 'Cyclopentadienyl',
mf: 'C5H5',
mass: 65.09338325395512,
monoisotopicMass: 65.03912516115,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 5 },
],
},
{
symbol: 'Cys',
name: 'Cysteine diradical',
mf: 'C3H5NOS',
oneLetter: 'C',
alternativeOneLetter: 'ς',
ocl: { value: 'd@', coordinates: '' },
mass: 103.14280700237578,
monoisotopicMass: 103.00918495955,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 3 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
],
},
{
symbol: 'Cysp',
name: 'Cysteine triradical',
mf: 'C3H4NOS',
mass: 102.13486624831998,
monoisotopicMass: 102.00135992732,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 3 },
{ symbol: 'H', number: 4 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
],
},
{
symbol: 'D',
name: 'Deuterium',
mf: '[2H]',
ocl: { value: 'eFAAYhBLCEH@', coordinates: '!B@Mt' },
mass: 2.01410177812,
monoisotopicMass: 2.01410177812,
unsaturation: -1,
elements: [{ symbol: 'H', number: 1, isotope: 2 }],
},
{
symbol: 'Dde',
name: 'Dde',
mf: 'C10H13O2',
mass: 165.20939861871415,
monoisotopicMass: 165.09155465812998,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 13 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Dnp',
name: '2,4-Dinitrophenyl',
mf: 'C6H3N2O4',
mass: 167.09926376274353,
monoisotopicMass: 167.00928158383,
unsaturation: 11,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 3 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 4 },
],
},
{
symbol: 'Et',
name: 'Ethyl',
mf: 'C2H5',
ocl: { value: 'eMBAYRZ@', coordinates: '!B@Fp@wP' },
mass: 29.061175563749384,
monoisotopicMass: 29.03912516115,
unsaturation: -1,
elements: [
{ symbol: 'C', number: 2 },
{ symbol: 'H', number: 5 },
],
},
{
symbol: 'Fmoc',
name: 'Fluorenylmethoxycarbonyl',
mf: 'C15H11O2',
ocl: { value: 'd@', coordinates: '' },
mass: 223.24719659427882,
monoisotopicMass: 223.07590459367,
unsaturation: 19,
elements: [
{ symbol: 'C', number: 15 },
{ symbol: 'H', number: 11 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'For',
name: 'Formyl',
mf: 'CHO',
mass: 29.018081575109303,
monoisotopicMass: 29.0027396518,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 1 },
{ symbol: 'H', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Gln',
name: 'Glutamine diradical',
mf: 'C5H8N2O2',
oneLetter: 'Q',
alternativeOneLetter: 'ξ',
mass: 128.12942178765059,
monoisotopicMass: 128.05857750584,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 8 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Glnp',
name: 'Glutamine triradical',
mf: 'C5H7N2O2',
mass: 127.12148103359483,
monoisotopicMass: 127.05075247361,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Glp',
name: 'Pyroglutamine',
mf: 'C5H5NO2',
mass: 111.09889631403748,
monoisotopicMass: 111.03202840472,
unsaturation: 6,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Glu',
name: 'Glutamic acid diradical',
mf: 'C5H7NO3',
oneLetter: 'E',
alternativeOneLetter: 'ε',
ocl: {
value: 'dmVLPBRUCqYqR[evfjihr@@',
coordinates: '!BJLtni|a|rDvN@Dc|RGpnPLa|zwp',
},
mass: 129.11418274646732,
monoisotopicMass: 129.04259308875,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Glup',
name: 'Glutamic acid triradical',
mf: 'C5H6NO3',
mass: 128.10624199241153,
monoisotopicMass: 128.03476805652002,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Gly',
name: 'Glycine diradical',
mf: 'C2H3NO',
oneLetter: 'G',
alternativeOneLetter: 'γ',
ocl: { value: 'gGYDBaxuqR[Yj@@', coordinates: '!BPLtn{xCt`Dt@}@' },
mass: 57.051402191401905,
monoisotopicMass: 57.021463720689994,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 2 },
{ symbol: 'H', number: 3 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Hci',
name: 'Homocitrulline diradical',
mf: 'C7H13N3O2',
mass: 171.19730056284578,
monoisotopicMass: 171.10077667142,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Hcip',
name: 'Homocitrulline triradical',
mf: 'C7H12N3O2',
mass: 170.18935980879002,
monoisotopicMass: 170.09295163918998,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'His',
name: 'Histidine diradical',
mf: 'C6H7N3O',
oneLetter: 'H',
alternativeOneLetter: 'ζ',
mass: 137.13951521745759,
monoisotopicMass: 137.05891185847,
unsaturation: 8,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Hisp',
name: 'Histidine triradical',
mf: 'C6H6N3O',
mass: 136.13157446340182,
monoisotopicMass: 136.05108682624,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Hser',
name: 'Homoserine diradical',
mf: 'C4H7NO2',
mass: 101.10404192541378,
monoisotopicMass: 101.04767846918,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Hserp',
name: 'Homoserine triradical',
mf: 'C4H6NO2',
mass: 100.09610117135801,
monoisotopicMass: 100.03985343695001,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Hyp',
name: 'Hydroxyproline diradical',
mf: 'C5H7NO2',
mass: 113.11477782214904,
monoisotopicMass: 113.04767846918,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Hypp',
name: 'Hydroxyproline triradical',
mf: 'C5H6NO2',
mass: 112.10683706809326,
monoisotopicMass: 112.03985343695001,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Ile',
name: 'Isoleucine diradical',
mf: 'C6H11NO',
oneLetter: 'I',
alternativeOneLetter: 'ι',
mass: 113.15787181078912,
monoisotopicMass: 113.08406397853,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Ivdde',
name: '1-[4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl',
mf: 'C14H21O2',
mass: 221.31586823810136,
monoisotopicMass: 221.15415491597,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 14 },
{ symbol: 'H', number: 21 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Leu',
name: 'Leucine diradical',
mf: 'C6H11NO',
oneLetter: 'L',
alternativeOneLetter: 'λ',
mass: 113.15787181078912,
monoisotopicMass: 113.08406397853,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Lys',
name: 'Lysine diradical',
mf: 'C6H12N2O',
oneLetter: 'K',
alternativeOneLetter: 'κ',
mass: 128.17251577629068,
monoisotopicMass: 128.09496301519,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Lysp',
name: 'Lysine triradical',
mf: 'C6H11N2O',
mass: 127.16457502223491,
monoisotopicMass: 127.08713798295999,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Mbh',
name: "4,4'-Dimethoxybenzhydryl",
mf: 'C15H15O2',
mass: 227.27895961050194,
monoisotopicMass: 227.10720472258998,
unsaturation: 15,
elements: [
{ symbol: 'C', number: 15 },
{ symbol: 'H', number: 15 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Me',
name: 'Methyl',
mf: 'CH3',
mass: 15.03455815890258,
monoisotopicMass: 15.02347509669,
unsaturation: -1,
elements: [
{ symbol: 'C', number: 1 },
{ symbol: 'H', number: 3 },
],
},
{
symbol: 'Mebzl',
name: '4-Methylbenzyl',
mf: 'C8H9',
mass: 105.15735396038399,
monoisotopicMass: 105.07042529007,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 9 },
],
},
{
symbol: 'Meobzl',
name: '4-Methoxybenzyl',
mf: 'C8H9O',
mass: 121.15675888470227,
monoisotopicMass: 121.06533990964,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 9 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Met',
name: 'Methionine diradical',
mf: 'C5H9NOS',
oneLetter: 'M',
alternativeOneLetter: 'μ',
mass: 131.19604181206938,
monoisotopicMass: 131.04048508847,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
],
},
{
symbol: 'Mmt',
name: '4-Methoxytrityl',
mf: 'C20H17O',
mass: 273.3491156779715,
monoisotopicMass: 273.12794016748,
unsaturation: 23,
elements: [
{ symbol: 'C', number: 20 },
{ symbol: 'H', number: 17 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Mtc',
name: '2,2,5,7,8-pentamethylchroman-6-sulphonyl',
mf: 'C14H19O3S',
mass: 267.36417906043516,
monoisotopicMass: 267.10549064548,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 14 },
{ symbol: 'H', number: 19 },
{ symbol: 'O', number: 3 },
{ symbol: 'S', number: 1 },
],
},
{
symbol: 'Mtr',
name: '4-Methoxy-2,3,6-trimethylbenzenesulphonyl',
mf: 'C10H13O3S',
mass: 213.27359094915948,
monoisotopicMass: 213.05854045209998,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 13 },
{ symbol: 'O', number: 3 },
{ symbol: 'S', number: 1 },
],
},
{
symbol: 'Mts',
name: 'Mesitylene-2-sulphonyl',
mf: 'C9H11O2S',
mass: 183.24756861999438,
monoisotopicMass: 183.04797576807,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 11 },
{ symbol: 'O', number: 2 },
{ symbol: 'S', number: 1 },
],
},
{
symbol: 'Mtt',
name: '4-Methyltrityl',
mf: 'C20H17',
mass: 257.3497107536532,
monoisotopicMass: 257.13302554791,
unsaturation: 23,
elements: [
{ symbol: 'C', number: 20 },
{ symbol: 'H', number: 17 },
],
},
{
symbol: 'Nle',
name: 'Norleucine diradical',
mf: 'C6H11NO',
ocl: {
value: 'defHPBPOEgEInWYjjhr@@',
coordinates: '!BJLtni|a|rDvN@Dc|ROpnPLc|',
},
mass: 113.15787181078912,
monoisotopicMass: 113.08406397853,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Npys',
name: '3-Nitro-2-pyridinesulphenyl',
mf: 'C5H3N2O2S',
ocl: { value: 'd@', coordinates: '' },
mass: 155.1545054234988,
monoisotopicMass: 154.99152351908998,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 3 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
{ symbol: 'S', number: 1 },
],
},
{
symbol: 'Nva',
name: 'Norvaline diradical',
mf: 'C5H9NO',
ocl: {
value: 'diFHPBPOEgEInWfjjL`@',
coordinates: '!BJLtni|c|rDvN@Dc|ROpnP@',
},
mass: 99.13125440594231,
monoisotopicMass: 99.06841391407,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Odmab',
name: 'Odmab',
mf: 'C20H26NO3',
mass: 328.4260955245558,
monoisotopicMass: 328.19126870111995,
unsaturation: 15,
elements: [
{ symbol: 'C', number: 20 },
{ symbol: 'H', number: 26 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Orn',
name: 'Ornithine diradical',
mf: 'C5H10N2O',
mass: 114.14589837144388,
monoisotopicMass: 114.07931295072999,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 10 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Ornp',
name: 'Ornithine triradical',
mf: 'C5H9N2O',
mass: 113.13795761738811,
monoisotopicMass: 113.0714879185,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Pbf',
name: '2,2,4,6,7-pentamethyldihydrobenzofurane-5-sulfonyl',
mf: 'C13H17O3S',
mass: 253.33756165558833,
monoisotopicMass: 253.08984058101998,
unsaturation: 9,
elements: [
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{ symbol: 'H', number: 17 },
{ symbol: 'O', number: 3 },
{ symbol: 'S', number: 1 },
],
},
{
symbol: 'Pen',
name: 'Penicillamine diradical',
mf: 'C5H9NOS',
ocl: { value: 'd@', coordinates: '' },
mass: 131.19604181206938,
monoisotopicMass: 131.04048508847,
unsaturation: 2,
elements: [
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{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
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},
{
symbol: 'Penp',
name: 'Penicillamine triradical',
mf: 'C5H8NOS',
mass: 130.1881010580136,
monoisotopicMass: 130.03266005624,
unsaturation: 3,
elements: [
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],
},
{
symbol: 'Ph',
name: 'Phenyl',
mf: 'C6H5',
mass: 77.10411915069038,
monoisotopicMass: 77.03912516115,
unsaturation: 7,
elements: [
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],
},
{
symbol: 'Phe',
name: 'Phenylalanine diradical',
mf: 'C9H9NO',
oneLetter: 'F',
alternativeOneLetter: 'φ',
mass: 147.1741979928833,
monoisotopicMass: 147.06841391407002,
unsaturation: 10,
elements: [
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],
},
{
symbol: 'Phepcl',
name: '4-Chlorophenylalanine diradical',
mf: 'C9H8ClNO',
mass: 181.6191948214355,
monoisotopicMass: 181.02944156384,
unsaturation: 10,
elements: [
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{ symbol: 'O', number: 1 },
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},
{
symbol: 'Phg',
name: 'Phenylglycine',
mf: 'C8H7NO',
ocl: {
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coordinates: '!BJBvny|c|rLuN@Dc|jwrHDy@SdBH@',
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unsaturation: 10,
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},
{
symbol: 'Pmc',
name: '2,2,5,7,8-Pentamethylchroman-6-sulphonyl',
mf: 'C14H19O3S',
mass: 267.36417906043516,
monoisotopicMass: 267.10549064548,
unsaturation: 9,
elements: [
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{ symbol: 'H', number: 19 },
{ symbol: 'O', number: 3 },
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},
{
symbol: 'Pro',
name: 'Proline diradical',
mf: 'C5H7NO',
oneLetter: 'P',
alternativeOneLetter: 'π',
mass: 97.11537289783075,
monoisotopicMass: 97.05276384961,
unsaturation: 4,
elements: [
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},
{
symbol: 'Pyr',
name: 'Pyroglutamine',
mf: 'C5H5NO2',
ocl: { value: 'd@', coordinates: '' },
mass: 111.09889631403748,
monoisotopicMass: 111.03202840472,
unsaturation: 6,
elements: [
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{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Sar',
name: 'Sarcosine diradical',
mf: 'C3H5NO',
mass: 71.07801959624871,
monoisotopicMass: 71.03711378515,
unsaturation: 2,
elements: [
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{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Ser',
name: 'Serine diradical',
mf: 'C3H5NO2',
oneLetter: 'S',
alternativeOneLetter: 'σ',
ocl: {
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coordinates: '!BJBvny|a|rLuN@Dc|jwp',
},
mass: 87.07742452056698,
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unsaturation: 2,
elements: [
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],
},
{
symbol: 'Serp',
name: 'Serine triradical',
mf: 'C3H4NO2',
ocl: {
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coordinates: '!B`OR`gUy`LwW[PBtUprngp',
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unsaturation: 3,
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},
{
symbol: 'Sta',
name: 'Statine diradical',
mf: 'C8H15NO2',
mass: 157.210511544801,
monoisotopicMass: 157.11027872702002,
unsaturation: 2,
elements: [
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{ symbol: 'H', number: 15 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Stap',
name: 'Statine triradical',
mf: 'C8H14NO2',
mass: 156.2025707907452,
monoisotopicMass: 156.10245369479,
unsaturation: 3,
elements: [
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{ symbol: 'H', number: 14 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Tacm',
name: 'Trimethylacetamidomethyl',
mf: 'C6H12NO',
mass: 114.16581256484488,
monoisotopicMass: 114.09188901076,
unsaturation: 1,
elements: [
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{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Tbdms',
name: 't-Butyldimethylsilyl',
mf: 'C6H15Si',
mass: 115.2690253969541,
monoisotopicMass: 115.09430201810001,
unsaturation: 1,
elements: [
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{ symbol: 'H', number: 15 },
{ symbol: 'Si', number: 1 },
],
},
{
symbol: 'Tbu',
name: 't-Butyl',
mf: 'C4H9',
mass: 57.114410373442986,
monoisotopicMass: 57.07042529007,
unsaturation: -1,
elements: [
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{ symbol: 'H', number: 9 },
],
},
{
symbol: 'Tbuo',
name: 't-Butoxy',
mf: 'C4H9O',
mass: 73.11381529776126,
monoisotopicMass: 73.06533990964,
unsaturation: -1,
elements: [
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{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Tbuthio',
name: 't-Butylthio',
mf: 'C4H9S',
mass: 89.17919777957005,
monoisotopicMass: 89.04249646446999,
unsaturation: -1,
elements: [
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{ symbol: 'H', number: 9 },
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],
},
{
symbol: 'Tfa',
name: 'Trifluoroacetyl',
mf: 'C2F3O',
mass: 97.01608620597878,
monoisotopicMass: 96.99012410776,
unsaturation: 1,
elements: [
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{ symbol: 'F', number: 3 },
{ symbol: 'O', number: 1 },
],
},
{
symbol: 'Thr',
name: 'Threonine diradical',
mf: 'C4H7NO2',
oneLetter: 'T',
alternativeOneLetter: 'τ',
mass: 101.10404192541378,
monoisotopicMass: 101.04767846918,
unsaturation: 2,
elements: [
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{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Thrp',
name: 'Threonine triradical',
mf: 'C4H6NO2',
mass: 100.09610117135801,
monoisotopicMass: 100.03985343695001,
unsaturation: 3,
elements: [
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{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
{
symbol: 'Tfsi',
name: '(Bis)(trifluoromethanesulfonyl)imide',
mf: 'C2F6NO4S2',
mass: 280.1457884908235,
monoisotopicMass: 279.91729380789,
unsaturation: -1,
elements: [
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{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 4 },
{ symbol: 'S', number: 2 },
],
},
{
symbol: 'Tips',
name: 'Triisopropylsilyl',
mf: 'C9H21Si',
mass: 157.34887761149452,
monoisotopicMass: 157.14125221148,
unsaturation: 1,
elements: [
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{ symbol: 'H', number: 21 },
{ symbol: 'Si', number: 1 },
],
},
{
symbol: 'Tms',
name: 'Trimethylsilyl',
mf: 'C3H9Si',
mass: 73.1891731824137,
monoisotopicMass: 73.04735182472,
unsaturation: 1,
elements: [
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{ symbol: 'Si', number: 1 },
],
},
{
symbol: 'Tos',
name: 'Tosyl',
mf: 'C7H7O2S',
mass: 155.1943338103008,
monoisotopicMass: 155.01667563914998,
unsaturation: 7,
elements: [
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{ symbol: 'O', number: 2 },
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],
},
{
symbol: 'Trp',
name: 'Tryptophan diradical',
mf: 'C11H10N2O',
oneLetter: 'W',
alternativeOneLetter: 'ω',
mass: 186.21031375185538,
monoisotopicMass: 186.07931295073,
unsaturation: 14,
elements: [
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],
},
{
symbol: 'Trpp',
name: 'Tryptophan triradical',
mf: 'C11H9N2O',
mass: 185.20237299779959,
monoisotopicMass: 185.07148791850003,
unsaturation: 15,
elements: [
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],
},
{
symbol: 'Trt',
name: 'Trityl',
mf: 'C19H15',
ocl: {
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coordinates: '!Bvzun@Hamvvw[_Ha|bGqnMvxwvwqn@Fx@bFvH[]mmvvvH_Fxwvwp',
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mass: 243.32309334880637,
monoisotopicMass: 243.11737548345,
unsaturation: 23,
elements: [
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},
{
symbol: 'Tyr',
name: 'Tyrosine diradical',
mf: 'C9H9NO2',
oneLetter: 'Y',
alternativeOneLetter: 'ψ',
mass: 163.1736029172016,
monoisotopicMass: 163.06332853364,
unsaturation: 10,
elements: [
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{
symbol: 'Tyrp',
name: 'Tyrosine triradical',
mf: 'C9H8NO2',
mass: 162.16566216314578,
monoisotopicMass: 162.05550350141,
unsaturation: 11,
elements: [
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},
{
symbol: 'Val',
name: 'Valine',
mf: 'C5H9NO',
oneLetter: 'V',
alternativeOneLetter: 'ν',
mass: 99.13125440594231,
monoisotopicMass: 99.06841391407,
unsaturation: 2,
elements: [
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},
{
symbol: 'Valoh',
name: 'beta-Hydroxyvaline diradical',
mf: 'C5H9NO2',
mass: 115.13065933026058,
monoisotopicMass: 115.06332853364,
unsaturation: 2,
elements: [
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],
},
{
symbol: 'Valohp',
name: 'beta-Hydroxyvaline triradical',
mf: 'C5H8NO2',
mass: 114.1227185762048,
monoisotopicMass: 114.05550350141002,
unsaturation: 3,
elements: [
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],
},
{
symbol: 'Xan',
name: 'Xanthyl',
mf: 'C13H9O',
mass: 181.21043836837848,
monoisotopicMass: 181.06533990964002,
unsaturation: 17,
elements: [
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},
{
symbol: 'Z',
name: 'Benzyloxycarbonyl',
mf: 'C8H7O2',
mass: 135.14028230090898,
monoisotopicMass: 135.04460446475,
unsaturation: 9,
elements: [
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],
},
{
symbol: 'Damp',
name: 'Desoxyadenosine monophosphate diradical',
mf: 'C10H12N5O5P',
oneLetter: 'A',
alternativeOneLetter: 'α',
ocl: {
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coordinates:
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unsaturation: 14,
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{
symbol: 'Dcmp',
name: 'Desoxycytidine monophosphate diradical',
mf: 'C9H12N3O6P',
oneLetter: 'C',
alternativeOneLetter: 'ς',
ocl: {
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coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@f@I[N`RfJu^TEyWapvntJ{PzAJnt@',
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unsaturation: 10,
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},
{
symbol: 'Dgmp',
name: 'Desoxyguanosine monophosphate diradical',
mf: 'C10H12N5O6P',
oneLetter: 'G',
alternativeOneLetter: 'γ',
ocl: {
value: 'fakhs@IASUlJB]{hOEWaYqrIQQYIQRJJkQTyEIZuUUUSRtsUaBpnP@',
coordinates:
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unsaturation: 14,
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},
{
symbol: 'Dtmp',
name: 'Desoxythymidine monophosphate diradical',
mf: 'C10H13N2O7P',
oneLetter: 'T',
alternativeOneLetter: 'τ',
ocl: {
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coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@fOq[N`RfJu^TEyWapvntJ{PzAKhDj{P',
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mass: 304.1935916616171,
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unsaturation: 10,
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},
{
symbol: 'Dump',
name: 'Desoxyuridine monophosphate diradical',
mf: 'C9H11N2O7P',
oneLetter: 'U',
alternativeOneLetter: 'υ',
ocl: {
value: 'fjmQs@IQaPSoAJCqUxV\\\\bTTVRTTbb^iqNZjjjifYkBEa\\`@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@f@I[N`RfJu^TEyWapvntJ{PzAJnt@',
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mass: 290.1669742567703,
monoisotopicMass: 290.0303876988,
unsaturation: 10,
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},
{
symbol: 'Drmp',
name: 'Desoxyribose monophosphate diradical',
mf: 'C5H7O5P',
mass: 178.08005138207807,
monoisotopicMass: 178.00311032188,
unsaturation: 4,
elements: [
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],
},
{
symbol: 'Dadp',
name: 'Desoxyadenosine diphosphate diradical',
mf: 'C10H13N5O8P2',
ocl: {
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coordinates:
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mass: 393.1868682186928,
monoisotopicMass: 393.02393639454,
unsaturation: 14,
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},
{
symbol: 'Dcdp',
name: 'Desoxycytidine diphosphate diradical',
mf: 'C9H13N3O9P2',
ocl: {
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coordinates:
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mass: 369.16213082338425,
monoisotopicMass: 369.01270300525005,
unsaturation: 10,
elements: [
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},
{
symbol: 'Dgdp',
name: 'Desoxyguanosine diphosphate diradical',
mf: 'C10H13N5O9P2',
ocl: {
value: 'fcoiH`IASM\\JBl{wQ{Axj|L~CWEIYgUff_^fZ\\bflzjjjfiZifZlHVEr@@',
coordinates:
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mass: 409.186273143011,
monoisotopicMass: 409.01885101411,
unsaturation: 14,
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},
{
symbol: 'Dtdp',
name: 'Desoxythymidine diphosphate diradical',
mf: 'C10H14N2O10P2',
ocl: {
value: 'fe{Ph`IQaPUg^Ct\\p^JoCO`uqrIQQYIQRJKEJQTxdmUUUSSMTsVDKBy@@',
coordinates:
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mass: 384.1735091870477,
monoisotopicMass: 384.01236865262,
unsaturation: 10,
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},
{
symbol: 'Dudp',
name: 'Desoxyuridine diphosphate diradical',
mf: 'C9H12N2O10P2',
ocl: {
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coordinates:
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mass: 370.1468917822009,
monoisotopicMass: 369.99671858816,
unsaturation: 10,
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],
},
{
symbol: 'Datp',
name: 'Desoxyadenosine triphosphate diradical',
mf: 'C10H14N5O11P3',
ocl: {
value:
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coordinates:
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mass: 473.16678574412344,
monoisotopicMass: 472.9902672839,
unsaturation: 14,
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],
},
{
symbol: 'Dctp',
name: 'Desoxycytidine triphosphate diradical',
mf: 'C9H14N3O12P3',
ocl: {
value:
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coordinates:
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],
},
{
symbol: 'Dgtp',
name: 'Desoxyguanosine triphosphate diradical',
mf: 'C10H14N5O12P3',
ocl: {
value:
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coordinates:
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},
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{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 12 },
{ symbol: 'P', number: 3 },
],
},
{
symbol: 'Dttp',
name: 'Desoxythymidine triphosphate diradical',
mf: 'C10H15N2O13P3',
ocl: {
value:
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},
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elements: [
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{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 13 },
{ symbol: 'P', number: 3 },
],
},
{
symbol: 'Dutp',
name: 'Desoxyuridine triphosphate diradical',
mf: 'C9H13N2O13P3',
ocl: {
value:
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coordinates:
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},
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monoisotopicMass: 449.96304947752,
unsaturation: 10,
elements: [
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{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 13 },
{ symbol: 'P', number: 3 },
],
},
{
symbol: 'Dade',
name: 'Desoxyadenosine diradical',
mf: 'C10H11N5O2',
ocl: {
value: 'fluha@IF]ELJ@|QNJRsN|rntyYpXuUUTBATXPlKd@@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@|vrxOF^qBoBYlGtd_RPJ|@kp',
},
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elements: [
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],
},
{
symbol: 'Dcyt',
name: 'Desoxycytidine diradical',
mf: 'C9H11N3O3',
ocl: {
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coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@JwpX_BnM[aAnDAc|[a@',
},
mass: 209.202295772523,
monoisotopicMass: 209.08004122653,
unsaturation: 10,
elements: [
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{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Dgua',
name: 'Desoxyguanosine diradical',
mf: 'C10H11N5O3',
ocl: {
value: 'fbmia@IF]ELJYAxb\\Tef]ye^Z\\lxLZjjjeZfkBEa\\`@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@|vrxOF^qBoBYlOtdRPJ|F^qBo@',
},
mass: 249.22643809214986,
monoisotopicMass: 249.08618923539,
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elements: [
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{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Dthy',
name: 'Desoxythymidine diradical',
mf: 'C10H12N2O4',
ocl: {
value: 'fdyPQ@IVaPtP^HgEIYg^YuiqwjjjjYikBEa\\`@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@JwpX_BnM[aAnDAc|FOqnD@',
},
mass: 224.2136741361865,
monoisotopicMass: 224.07970687390002,
unsaturation: 10,
elements: [
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{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 4 },
],
},
{
symbol: 'Dura',
name: 'Desoxyuridine diradical',
mf: 'C9H10N2O4',
ocl: {
value: 'fhiPQ@IVaPpP^HgEIYg^Y~gG^jjjifZpaXWH@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@JpXBnM[aAnDAc|[a@',
},
mass: 210.1870567313397,
monoisotopicMass: 210.06405680944,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 10 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 4 },
],
},
{
symbol: 'Amp',
name: 'Adenosine monophosphate diradical',
mf: 'C10H12N5O6P',
oneLetter: 'A',
alternativeOneLetter: 'α',
ocl: {
value: 'fakhs@INBwlJ\\TgHOFwaEqrIQQSYQJIRIMLyxMVuUUUPLpEPQDqBId@@',
coordinates:
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},
mass: 329.20635561758047,
monoisotopicMass: 329.05252012475,
unsaturation: 14,
elements: [
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{ symbol: 'O', number: 6 },
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],
},
{
symbol: 'Cmp',
name: 'Cytidine monophosphate diradical',
mf: 'C9H12N3O7P',
oneLetter: 'C',
alternativeOneLetter: 'ς',
ocl: {
value: 'ff}qs@I^kBgENSdGc[pbxyDhhilheDiLv\\BVjjjjYfZbHfHQL`@',
coordinates:
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mass: 305.1816182222719,
monoisotopicMass: 305.04128673546,
unsaturation: 10,
elements: [
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{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 7 },
{ symbol: 'P', number: 1 },
],
},
{
symbol: 'Gmp',
name: 'Guanosine monophosphate diradical',
mf: 'C10H12N5O7P',
oneLetter: 'G',
alternativeOneLetter: 'γ',
ocl: {
value: 'fi{is@INBwlJ\\TgHp^MoBKcdRbbfrbTRdR\\SN^CUmUUUUKMSMQDSDHfP@',
coordinates:
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},
mass: 345.20576054189877,
monoisotopicMass: 345.04743474432,
unsaturation: 14,
elements: [
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{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 7 },
{ symbol: 'P', number: 1 },
],
},
{
symbol: 'Tmp',
name: 'Thymidine monophosphate diradical',
mf: 'C10H13N2O8P',
oneLetter: 'T',
alternativeOneLetter: 'τ',
ocl: {
value: 'fncPK@I^aSbgIrtGc[pbxyDhhilheDiLjs`RuUUUSLuMDQLPbY@@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`RfOrGCZ{PkmBXkUyPWe_hDn`Rkm@',
},
mass: 320.1929965859354,
monoisotopicMass: 320.04095238282997,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 8 },
{ symbol: 'P', number: 1 },
],
},
{
symbol: 'Ump',
name: 'Uridine monophosphate diradical',
mf: 'C9H11N2O8P',
oneLetter: 'U',
alternativeOneLetter: 'υ',
ocl: {
value: 'ff}PK@I^aSbgIsTGc[pbxyDhhilheDiLv\\BVjjjjYffbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmBXkUyPWe_hDj{P',
},
mass: 306.1663791810886,
monoisotopicMass: 306.02530231837,
unsaturation: 10,
elements: [
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{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 8 },
{ symbol: 'P', number: 1 },
],
},
{
symbol: 'Rmp',
name: 'Ribose monophosphate diradical',
mf: 'C5H7O6P',
mass: 194.07945630639637,
monoisotopicMass: 193.99802494145,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 7 },
{ symbol: 'O', number: 6 },
{ symbol: 'P', number: 1 },
],
},
{
symbol: 'Adp',
name: 'Adenosine diphosphate diradical',
mf: 'C10H13N5O9P2',
ocl: {
value:
'fcoiH`INCt\\J\\UENU{Axv|F~DwGHeEEMeDheHd\\eHsg`u{UUUU@mAEMPQDqBId@@',
coordinates:
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},
mass: 409.186273143011,
monoisotopicMass: 409.01885101411,
unsaturation: 14,
elements: [
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{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 9 },
{ symbol: 'P', number: 2 },
],
},
{
symbol: 'Cdp',
name: 'Cytidine diphosphate diradical',
mf: 'C9H13N3O10P2',
ocl: {
value: 'fe{ph`I^[BgENbgHy`|[^E_CkcdRbbfrbTRdqrdYpIZjjjieijZbHfHQL`@',
coordinates:
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},
mass: 385.1615357477025,
monoisotopicMass: 385.00761762482,
unsaturation: 10,
elements: [
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{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 10 },
{ symbol: 'P', number: 2 },
],
},
{
symbol: 'Gdp',
name: 'Guanosine diphosphate diradical',
mf: 'C10H13N5O10P2',
ocl: {
value:
'fkhh`INCt\\J\\UENY{NCqmxM|EnNQJJJ[JIQJQHzIRLyxM^uUUUTkUSLuQDSDHfP@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|fOqglPkpf[A^TIbmWe]}IGtdfOpJ|C\\qBoBXkUyPWe\\',
},
mass: 425.1856780673293,
monoisotopicMass: 425.01376563368,
unsaturation: 14,
elements: [
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{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 10 },
{ symbol: 'P', number: 2 },
],
},
{
symbol: 'Tdp',
name: 'Thymidine diphosphate diradical',
mf: 'C10H14N2O11P2',
ocl: {
value: 'fmgQh`I^aSbgQSglu`|[^C_@[bdls^rruo}LxDmUUUTruTsTQDqBId@@',
coordinates:
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},
mass: 400.172914111366,
monoisotopicMass: 400.00728327219,
unsaturation: 10,
elements: [
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{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 11 },
{ symbol: 'P', number: 2 },
],
},
{
symbol: 'Udp',
name: 'Uridine diphosphate diradical',
mf: 'C9H12N2O11P2',
ocl: {
value: 'fe{Qh`I^aSbgQSehy`|[^E_CkcdRbbfrbTRdqrdYpIZjjjiejfZbHfHQL`@',
coordinates:
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},
mass: 386.14629670651925,
monoisotopicMass: 385.99163320773005,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 11 },
{ symbol: 'P', number: 2 },
],
},
{
symbol: 'Atp',
name: 'Adenosine triphosphate diradical',
mf: 'C10H14N5O12P3',
ocl: {
value:
'e`TZCJ@IG@nahJNEHdliemgo`OFspZ|CoByqrIQQSYQJIRIGIRWRL\\^AU]UUUUPKPQMTuABDpaBX`@',
coordinates:
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},
mass: 489.16619066844174,
monoisotopicMass: 488.98518190347005,
unsaturation: 14,
elements: [
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{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 12 },
{ symbol: 'P', number: 3 },
],
},
{
symbol: 'Ctp',
name: 'Cytidine triphosphate diradical',
mf: 'C9H14N3O13P3',
ocl: {
value:
'fgqZ`I^[BgENbgOQsO\\Gc[pkxK|MnNQJJJ[JIQJSGJPzQg@ejjjjfVffjZbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmA^TIbmWe^X@ibmWeA^Up',
},
mass: 465.1414532731331,
monoisotopicMass: 464.97394851418,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 14 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 13 },
{ symbol: 'P', number: 3 },
],
},
{
symbol: 'Gtp',
name: 'Guanosine triphosphate diradical',
mf: 'C10H14N5O13P3',
ocl: {
value:
'eh\\ZKJ@IG@nahJNEHdliemco`POFspZ|KoAyqrIQQSYQJIRIGQJQzQccpJkjjjjjeZjYZijbDIaBDq@@',
coordinates:
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},
mass: 505.16559559276,
monoisotopicMass: 504.98009652304,
unsaturation: 14,
elements: [
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{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 13 },
{ symbol: 'P', number: 3 },
],
},
{
symbol: 'Ttp',
name: 'Thymidine triphosphate diradical',
mf: 'C10H15N2O14P3',
ocl: {
value:
'eo`TGJ@IOHJNEGHdlnaiekg`OFspZ|Mo@yqrIQQSYQJIRY[ZPzQc`HjjjjjYZjVjZbDIaBDq@@',
coordinates:
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},
mass: 480.15283163679663,
monoisotopicMass: 479.97361416155,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 15 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 14 },
{ symbol: 'P', number: 3 },
],
},
{
symbol: 'Utp',
name: 'Uridine triphosphate diradical',
mf: 'C9H13N2O14P3',
ocl: {
value:
'fgPz`I^aSbgQSeoQsO\\Gc[pkxK|MnNQJJJ[JIQJSGJPzQg@ejjjjfVjVjZbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmA^TIbmWe^X@ibmWeA^Up',
},
mass: 466.12621423194986,
monoisotopicMass: 465.95796409709004,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 14 },
{ symbol: 'P', number: 3 },
],
},
{
symbol: 'Ade',
name: 'Adenosine diradical',
mf: 'C10H11N5O3',
ocl: {
value: 'fbmia@IV|gLJ\\Axj\\Tef[vyWV\\]zJZjjj`PJ`bIbDSH@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|Y{DJ|Ifp_RS}I@kpBo@',
},
mass: 249.22643809214986,
monoisotopicMass: 249.08618923539,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 3 },
],
},
{
symbol: 'Cyt',
name: 'Cytidine diradical',
mf: 'C9H11N3O4',
ocl: {
value: 'fdypQ@INcBgK@|UNJRsM{\\~sg`uUUULmQDSDHfP@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPF@InD@',
},
mass: 225.20170069684127,
monoisotopicMass: 225.0749558461,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 4 },
],
},
{
symbol: 'Gua',
name: 'Guanosine diradical',
mf: 'C10H11N5O4',
ocl: {
value: 'fj}hQ@IV|gLJ\\JCqTxiKLwmroKNN}EMUUUTkTuDQLPbY@@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|Y{DJ|Ifp_RS}I@kpY{DJ|@',
},
mass: 265.22584301646816,
monoisotopicMass: 265.08110385496,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 4 },
],
},
{
symbol: 'Thy',
name: 'Thymidine diradical',
mf: 'C10H12N2O5',
ocl: {
value: 'fleQQ@INaSed`|UNJRsM{\\zlyxMUUUSMMDQLPbY@@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPFOpXFxP',
},
mass: 240.21307906050478,
monoisotopicMass: 240.07462149347,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 5 },
],
},
{
symbol: 'Ura',
name: 'Uridine diradical',
mf: 'C9H10N2O5',
ocl: {
value: 'fdyQQ@INaSeh`|UNJRsM{\\~sg`uUUULsQDSDHfP@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPFOqnD@',
},
mass: 226.18646165565798,
monoisotopicMass: 226.05897142901,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 10 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 5 },
],
},
];

2307

src/groupsObject.js
'use strict';
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diradical","mf":"C9H10N2O4","ocl":{"value":"fhiPQ@IVaPpP^HgEIYg^Y~gG^jjjifZpaXWH@","coordinates":"!BneB]^HipIvzsgGBJvW@XSRx@JpXBnM[aAnDAc|[a@"},"mass":210.1870567313397,"monoisotopicMass":210.06405680944,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":10},{"symbol":"N","number":2},{"symbol":"O","number":4}]},"Amp":{"name":"Adenosine monophosphate diradical","mf":"C10H12N5O6P","oneLetter":"A","alternativeOneLetter":"α","ocl":{"value":"fakhs@INBwlJ\\TgHOFwaEqrIQQSYQJIRIMLyxMVuUUUPLpEPQDqBId@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[BXkUyPWe_}IGtdBo@J|@"},"mass":329.20635561758047,"monoisotopicMass":329.05252012475,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":12},{"symbol":"N","number":5},{"symbol":"O","number":6},{"symbol":"P","number":1}]},"Cmp":{"name":"Cytidine monophosphate diradical","mf":"C9H12N3O7P","oneLetter":"C","alternativeOneLetter":"ς","ocl":{"value":"ff}qs@I^kBgENSdGc[pbxyDhhilheDiLv\\BVjjjjYfZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmBXkUyPWe_hDj{P"},"mass":305.1816182222719,"monoisotopicMass":305.04128673546,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":12},{"symbol":"N","number":3},{"symbol":"O","number":7},{"symbol":"P","number":1}]},"Gmp":{"name":"Guanosine monophosphate diradical","mf":"C10H12N5O7P","oneLetter":"G","alternativeOneLetter":"γ","ocl":{"value":"fi{is@INBwlJ\\TgHp^MoBKcdRbbfrbTRdR\\SN^CUmUUUUKMSMQDSDHfP@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[BXkUyPWe_}IOtdBo@wLPkp"},"mass":345.20576054189877,"monoisotopicMass":345.04743474432,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":12},{"symbol":"N","number":5},{"symbol":"O","number":7},{"symbol":"P","number":1}]},"Tmp":{"name":"Thymidine monophosphate diradical","mf":"C10H13N2O8P","oneLetter":"T","alternativeOneLetter":"τ","ocl":{"value":"fncPK@I^aSbgIrtGc[pbxyDhhilheDiLjs`RuUUUSLuMDQLPbY@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`RfOrGCZ{PkmBXkUyPWe_hDn`Rkm@"},"mass":320.1929965859354,"monoisotopicMass":320.04095238282997,"unsaturation":10,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":13},{"symbol":"N","number":2},{"symbol":"O","number":8},{"symbol":"P","number":1}]},"Ump":{"name":"Uridine monophosphate diradical","mf":"C9H11N2O8P","oneLetter":"U","alternativeOneLetter":"υ","ocl":{"value":"ff}PK@I^aSbgIsTGc[pbxyDhhilheDiLv\\BVjjjjYffbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmBXkUyPWe_hDj{P"},"mass":306.1663791810886,"monoisotopicMass":306.02530231837,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":11},{"symbol":"N","number":2},{"symbol":"O","number":8},{"symbol":"P","number":1}]},"Rmp":{"name":"Ribose monophosphate diradical","mf":"C5H7O6P","mass":194.07945630639637,"monoisotopicMass":193.99802494145,"unsaturation":4,"elements":[{"symbol":"C","number":5},{"symbol":"H","number":7},{"symbol":"O","number":6},{"symbol":"P","number":1}]},"Adp":{"name":"Adenosine diphosphate diradical","mf":"C10H13N5O9P2","ocl":{"value":"fcoiH`INCt\\J\\UENU{Axv|F~DwGHeEEMeDheHd\\eHsg`u{UUUU@mAEMPQDqBId@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|fOqglPkpf[A^TIbmWe]}IGtdf@HJ|@kpfJu^TEyW"},"mass":409.186273143011,"monoisotopicMass":409.01885101411,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":13},{"symbol":"N","number":5},{"symbol":"O","number":9},{"symbol":"P","number":2}]},"Cdp":{"name":"Cytidine diphosphate diradical","mf":"C9H13N3O10P2","ocl":{"value":"fe{ph`I^[BgENbgHy`|[^E_CkcdRbbfrbTRdqrdYpIZjjjieijZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDi`BkmBXkUyPWe\\"},"mass":385.1615357477025,"monoisotopicMass":385.00761762482,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":13},{"symbol":"N","number":3},{"symbol":"O","number":10},{"symbol":"P","number":2}]},"Gdp":{"name":"Guanosine diphosphate diradical","mf":"C10H13N5O10P2","ocl":{"value":"fkhh`INCt\\J\\UENY{NCqmxM|EnNQJJJ[JIQJQHzIRLyxM^uUUUTkUSLuQDSDHfP@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|fOqglPkpf[A^TIbmWe]}IGtdfOpJ|C\\qBoBXkUyPWe\\"},"mass":425.1856780673293,"monoisotopicMass":425.01376563368,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":13},{"symbol":"N","number":5},{"symbol":"O","number":10},{"symbol":"P","number":2}]},"Tdp":{"name":"Thymidine diphosphate diradical","mf":"C10H14N2O11P2","ocl":{"value":"fmgQh`I^aSbgQSglu`|[^C_@[bdls^rruo}LxDmUUUTruTsTQDqBId@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDn`RfOrntIbmWeA^Up"},"mass":400.172914111366,"monoisotopicMass":400.00728327219,"unsaturation":10,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":14},{"symbol":"N","number":2},{"symbol":"O","number":11},{"symbol":"P","number":2}]},"Udp":{"name":"Uridine diphosphate diradical","mf":"C9H12N2O11P2","ocl":{"value":"fe{Qh`I^aSbgQSehy`|[^E_CkcdRbbfrbTRdqrdYpIZjjjiejfZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmBXkUyPWe\\"},"mass":386.14629670651925,"monoisotopicMass":385.99163320773005,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":12},{"symbol":"N","number":2},{"symbol":"O","number":11},{"symbol":"P","number":2}]},"Atp":{"name":"Adenosine triphosphate diradical","mf":"C10H14N5O12P3","ocl":{"value":"e`TZCJ@IG@nahJNEHdliemgo`OFspZ|CoByqrIQQSYQJIRIGIRWRL\\^AU]UUUUPKPQMTuABDpaBX`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[A^TIbmWe_}IOtdf@HJ|@kpWeBXkUyWf@JXkUyPWe\\"},"mass":489.16619066844174,"monoisotopicMass":488.98518190347005,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":14},{"symbol":"N","number":5},{"symbol":"O","number":12},{"symbol":"P","number":3}]},"Ctp":{"name":"Cytidine triphosphate diradical","mf":"C9H14N3O13P3","ocl":{"value":"fgqZ`I^[BgENbgOQsO\\Gc[pkxK|MnNQJJJ[JIQJSGJPzQg@ejjjjfVffjZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmA^TIbmWe^X@ibmWeA^Up"},"mass":465.1414532731331,"monoisotopicMass":464.97394851418,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":14},{"symbol":"N","number":3},{"symbol":"O","number":13},{"symbol":"P","number":3}]},"Gtp":{"name":"Guanosine triphosphate diradical","mf":"C10H14N5O13P3","ocl":{"value":"eh\\ZKJ@IG@nahJNEHdliemco`POFspZ|KoAyqrIQQSYQJIRIGQJQzQccpJkjjjjjeZjYZijbDIaBDq@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[A^TIbmWe]}IOtdfOpJ|C\\qBoA^TIbmWe^X@ibmWeA^Up"},"mass":505.16559559276,"monoisotopicMass":504.98009652304,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":14},{"symbol":"N","number":5},{"symbol":"O","number":13},{"symbol":"P","number":3}]},"Ttp":{"name":"Thymidine triphosphate diradical","mf":"C10H15N2O14P3","ocl":{"value":"eo`TGJ@IOHJNEGHdlnaiekg`OFspZ|Mo@yqrIQQSYQJIRY[ZPzQc`HjjjjjYZjVjZbDIaBDq@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDn`Rf@JntEyPfJu^Uy`BfJu^TEyW"},"mass":480.15283163679663,"monoisotopicMass":479.97361416155,"unsaturation":10,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":15},{"symbol":"N","number":2},{"symbol":"O","number":14},{"symbol":"P","number":3}]},"Utp":{"name":"Uridine triphosphate diradical","mf":"C9H13N2O14P3","ocl":{"value":"fgPz`I^aSbgQSeoQsO\\Gc[pkxK|MnNQJJJ[JIQJSGJPzQg@ejjjjfVjVjZbHfHQL`@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmA^TIbmWe^X@ibmWeA^Up"},"mass":466.12621423194986,"monoisotopicMass":465.95796409709004,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":13},{"symbol":"N","number":2},{"symbol":"O","number":14},{"symbol":"P","number":3}]},"Ade":{"name":"Adenosine diradical","mf":"C10H11N5O3","ocl":{"value":"fbmia@IV|gLJ\\Axj\\Tef[vyWV\\]zJZjjj`PJ`bIbDSH@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|Y{DJ|Ifp_RS}I@kpBo@"},"mass":249.22643809214986,"monoisotopicMass":249.08618923539,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":11},{"symbol":"N","number":5},{"symbol":"O","number":3}]},"Cyt":{"name":"Cytidine diradical","mf":"C9H11N3O4","ocl":{"value":"fdypQ@INcBgK@|UNJRsM{\\~sg`uUUULmQDSDHfP@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPF@InD@"},"mass":225.20170069684127,"monoisotopicMass":225.0749558461,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":11},{"symbol":"N","number":3},{"symbol":"O","number":4}]},"Gua":{"name":"Guanosine diradical","mf":"C10H11N5O4","ocl":{"value":"fj}hQ@IV|gLJ\\JCqTxiKLwmroKNN}EMUUUTkTuDQLPbY@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|Y{DJ|Ifp_RS}I@kpY{DJ|@"},"mass":265.22584301646816,"monoisotopicMass":265.08110385496,"unsaturation":14,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":11},{"symbol":"N","number":5},{"symbol":"O","number":4}]},"Thy":{"name":"Thymidine diradical","mf":"C10H12N2O5","ocl":{"value":"fleQQ@INaSed`|UNJRsM{\\zlyxMUUUSMMDQLPbY@@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPFOpXFxP"},"mass":240.21307906050478,"monoisotopicMass":240.07462149347,"unsaturation":10,"elements":[{"symbol":"C","number":10},{"symbol":"H","number":12},{"symbol":"N","number":2},{"symbol":"O","number":5}]},"Ura":{"name":"Uridine diradical","mf":"C9H10N2O5","ocl":{"value":"fdyQQ@INaSeh`|UNJRsM{\\~sg`uUUULsQDSDHfP@","coordinates":"!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPFOqnD@"},"mass":226.18646165565798,"monoisotopicMass":226.05897142901,"unsaturation":10,"elements":[{"symbol":"C","number":9},{"symbol":"H","number":10},{"symbol":"N","number":2},{"symbol":"O","number":5}]}}
module.exports = {
Abu: {
name: '2-Aminobutyric acid diradical',
mf: 'C4H7NO',
ocl: { value: 'dazHPBPOEgEInVZjcH@', coordinates: '!BJLtni|c|rDvN@Dc|rOp' },
mass: 85.10463700109551,
monoisotopicMass: 85.05276384961,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Acet: {
name: 'Acetyl',
mf: 'C2H3O',
ocl: { value: 'gCaHDEeIi`@', coordinates: '!BbOrN@HbM' },
mass: 43.04469897995611,
monoisotopicMass: 43.01838971626,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 2 },
{ symbol: 'H', number: 3 },
{ symbol: 'O', number: 1 },
],
},
Acm: {
name: 'Acetamidomethyl',
mf: 'C3H6NO',
ocl: { value: 'd@', coordinates: '' },
mass: 72.08596035030448,
monoisotopicMass: 72.04493881738,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 3 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Adao: {
name: 'Adamantyloxy',
mf: 'C10H15O',
mass: 151.2258752025074,
monoisotopicMass: 151.11229010302,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 15 },
{ symbol: 'O', number: 1 },
],
},
Aib: {
name: 'alpha-Aminoisobutyric acid diradical',
mf: 'C4H7NO',
ocl: { value: 'dazHPBPOGgEInfZj@@', coordinates: '!BJLtni|c|rDvN@Ao|RGp' },
mass: 85.10463700109551,
monoisotopicMass: 85.05276384961,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Ala: {
name: 'Alanine diradical',
mf: 'C3H5NO',
oneLetter: 'A',
alternativeOneLetter: 'α',
ocl: { value: 'gNyDBaxmqR[fZjZ@', coordinates: '!BJLtni|c|rDvN@Dc|' },
mass: 71.07801959624871,
monoisotopicMass: 71.03711378515,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 3 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Arg: {
name: 'Arginine diradical',
mf: 'C6H12N4O',
oneLetter: 'R',
alternativeOneLetter: 'ρ',
ocl: {
value: 'dkLhPBgSPOEgEInWUijjihr@@',
coordinates: '!BJLtni|c|rDvN@Dc|rOqnpLc|[lB[Lc|',
},
mass: 156.18592219918227,
monoisotopicMass: 156.10111102405,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 4 },
{ symbol: 'O', number: 1 },
],
},
Argp: {
name: 'Arginine triradical',
mf: 'C6H11N4O',
ocl: {
value: 'dglhpHpil@gWDEI[UYZfjji`T@',
coordinates: '!BuSWK]^L[mWKV{_urw^_xAMu~t@mE]LKn|',
},
mass: 155.1779814451265,
monoisotopicMass: 155.09328599182,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 4 },
{ symbol: 'O', number: 1 },
],
},
Asn: {
name: 'Asparagine diradical',
mf: 'C4H6N2O2',
oneLetter: 'N',
alternativeOneLetter: 'η',
ocl: {
value: 'deeDPBeACqYqR[ezZjZL`@',
coordinates: '!BJLtni|c|rDvN@Dc|ROpnPDcM',
},
mass: 114.10280438280381,
monoisotopicMass: 114.04292744137999,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
],
},
Asnp: {
name: 'Asparagine triradical',
mf: 'C4H5N2O2',
ocl: {
value: 'dmUDpH[E@IEqgqRVvVijjXi@@',
coordinates: '!Bvrt{Bx@N~w^]xaMv~tHoEo|Kn\\',
},
mass: 113.09486362874803,
monoisotopicMass: 113.03510240915,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
],
},
Asp: {
name: 'Aspartic acid diradical',
mf: 'C4H5NO3',
oneLetter: 'D',
alternativeOneLetter: 'δ',
ocl: {
value: 'defLPBPYCqYqR[ezZjZL`@',
coordinates: '!BJLtni|c|rDvN@Dc|ROpnPDcM',
},
mass: 115.08756534162052,
monoisotopicMass: 115.02694302429,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
Aspp: {
name: 'Aspartic acid triradical',
mf: 'C4H4NO3',
ocl: {
value: 'dmVLpFcE@IEqgqRVvVijjXi@@',
coordinates: '!Bfru[Bx@Vzv^MxaMfztHoAm|Kn\\',
},
mass: 114.07962458756472,
monoisotopicMass: 114.01911799206,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 4 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
Asu: {
name: 'alpha-Aminosuberic acid diradical',
mf: 'C8H13NO3',
ocl: {
value: 'dgnLPBP{CqYqR[euVfjjihr@@',
coordinates: '!BJJtny|c|bDwN@@b|ROqn`Dc|[hAHFz@RJt',
},
mass: 171.19403496100773,
monoisotopicMass: 171.08954328213002,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
Asup: {
name: 'alpha-Aminosuberic acid triradical',
mf: 'C8H12NO3',
ocl: {
value: 'do^LpEcG@IMqoqRVuUejZjjibT@',
coordinates: '!Bvzw[Fx@vzunM}nm[c_[[YzwBDu[k_@|fpnEp',
},
mass: 170.18609420695194,
monoisotopicMass: 170.0817182499,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
Boc: {
name: 't-Butoxycarbonyl',
mf: 'C5H9O2',
ocl: { value: 'daxD`DpEeImjZj@@', coordinates: '!BbOqn@HambOrH[Vx@bOp' },
mass: 101.12395611881479,
monoisotopicMass: 101.06025452921,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'O', number: 2 },
],
},
Bom: {
name: 'Benzyloxymethyl',
mf: 'C8H9O',
ocl: {
value: 'deTH`DAYRUYTYj`@@@',
coordinates: '!B@OP@[PCt@Et@}Fz@Ft@[Vz',
},
mass: 121.15675888470227,
monoisotopicMass: 121.06533990964,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 9 },
{ symbol: 'O', number: 1 },
],
},
Brz: {
name: '2-Bromobenzyloxycarbonyl',
mf: 'C8H6BrO2',
ocl: { value: 'd@', coordinates: '' },
mass: 214.03586932736317,
monoisotopicMass: 212.95511703252,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 6 },
{ symbol: 'Br', number: 1 },
{ symbol: 'O', number: 2 },
],
},
Bu: {
name: 'Butyl',
mf: 'C4H9',
ocl: { value: 'd@', coordinates: '' },
mass: 57.114410373442986,
monoisotopicMass: 57.07042529007,
unsaturation: -1,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 9 },
],
},
Bum: {
name: 't-Butoxymethyl',
mf: 'C5H11O',
ocl: { value: 'gNqHDEeIVjj`@', coordinates: '!BbOrH[Xa|bFun@Mo|' },
mass: 87.14043270260808,
monoisotopicMass: 87.08098997409999,
unsaturation: -1,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 11 },
{ symbol: 'O', number: 1 },
],
},
Bz: {
name: 'Benzoyl',
mf: 'C7H5O',
ocl: {
value: 'didH`DAYR[e^FX@@@@',
coordinates: '!BbOrn@HbmbOrnUxbmbJvnUp',
},
mass: 105.1142599717439,
monoisotopicMass: 105.03403978072,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 5 },
{ symbol: 'O', number: 1 },
],
},
Bzl: {
name: 'Benzyl',
mf: 'C7H7',
ocl: { value: 'daD@`@VTeeVz`@@@', coordinates: '!B@OP@[PCtkm|@[PBmkm|' },
mass: 91.13073655553718,
monoisotopicMass: 91.05477522561,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 7 },
],
},
Bn: {
name: 'Benzyl',
mf: 'C7H7',
ocl: { value: 'daD@`@VTeeVz`@@@', coordinates: '!B@OP@[PCtkm|@[PBmkm|' },
mass: 91.13073655553718,
monoisotopicMass: 91.05477522561,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 7 },
],
},
Bzlo: {
name: 'Benzyloxy',
mf: 'C7H7O',
ocl: {
value: 'didH`HAYRUe^Fh@@@@',
coordinates: '!B@Jt@}@Am@ORnwpBm@Jvnwp',
},
mass: 107.13014147985547,
monoisotopicMass: 107.04968984518,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 7 },
{ symbol: 'O', number: 1 },
],
},
Cha: {
name: 'beta-Cyclohexylalanine diradical',
mf: 'C9H15NO',
mass: 153.22184251721796,
monoisotopicMass: 153.11536410745,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 15 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Chxo: {
name: 'Cyclohexyloxy',
mf: 'C6H11O',
ocl: { value: 'daDH`HAYRVU[jjj@@', coordinates: '!B@OP@[PCtkm|@[PBmkm|' },
mass: 99.15116859934332,
monoisotopicMass: 99.08098997409999,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'O', number: 1 },
],
},
Cit: {
name: 'Citrulline diradical',
mf: 'C6H11N3O2',
ocl: { value: 'd@', coordinates: '' },
mass: 157.170683157999,
monoisotopicMass: 157.08512660696,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 2 },
],
},
Citp: {
name: 'Citrulline triradical',
mf: 'C6H10N3O2',
mass: 156.16274240394318,
monoisotopicMass: 156.07730157473,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 10 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 2 },
],
},
Clz: {
name: '2-Chlorobenzyloxycarbonyl',
mf: 'C8H6ClO2',
mass: 169.58527912946118,
monoisotopicMass: 169.00563211451998,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 6 },
{ symbol: 'Cl', number: 1 },
{ symbol: 'O', number: 2 },
],
},
Cp: {
name: 'Cyclopentadienyl',
mf: 'C5H5',
mass: 65.09338325395512,
monoisotopicMass: 65.03912516115,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 5 },
],
},
Cys: {
name: 'Cysteine diradical',
mf: 'C3H5NOS',
oneLetter: 'C',
alternativeOneLetter: 'ς',
ocl: { value: 'd@', coordinates: '' },
mass: 103.14280700237578,
monoisotopicMass: 103.00918495955,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 3 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
],
},
Cysp: {
name: 'Cysteine triradical',
mf: 'C3H4NOS',
mass: 102.13486624831998,
monoisotopicMass: 102.00135992732,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 3 },
{ symbol: 'H', number: 4 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
],
},
D: {
name: 'Deuterium',
mf: '[2H]',
ocl: { value: 'eFAAYhBLCEH@', coordinates: '!B@Mt' },
mass: 2.01410177812,
monoisotopicMass: 2.01410177812,
unsaturation: -1,
elements: [{ symbol: 'H', number: 1, isotope: 2 }],
},
Dde: {
name: 'Dde',
mf: 'C10H13O2',
mass: 165.20939861871415,
monoisotopicMass: 165.09155465812998,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 13 },
{ symbol: 'O', number: 2 },
],
},
Dnp: {
name: '2,4-Dinitrophenyl',
mf: 'C6H3N2O4',
mass: 167.09926376274353,
monoisotopicMass: 167.00928158383,
unsaturation: 11,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 3 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 4 },
],
},
Et: {
name: 'Ethyl',
mf: 'C2H5',
ocl: { value: 'eMBAYRZ@', coordinates: '!B@Fp@wP' },
mass: 29.061175563749384,
monoisotopicMass: 29.03912516115,
unsaturation: -1,
elements: [
{ symbol: 'C', number: 2 },
{ symbol: 'H', number: 5 },
],
},
Fmoc: {
name: 'Fluorenylmethoxycarbonyl',
mf: 'C15H11O2',
ocl: { value: 'd@', coordinates: '' },
mass: 223.24719659427882,
monoisotopicMass: 223.07590459367,
unsaturation: 19,
elements: [
{ symbol: 'C', number: 15 },
{ symbol: 'H', number: 11 },
{ symbol: 'O', number: 2 },
],
},
For: {
name: 'Formyl',
mf: 'CHO',
mass: 29.018081575109303,
monoisotopicMass: 29.0027396518,
unsaturation: 1,
elements: [
{ symbol: 'C', number: 1 },
{ symbol: 'H', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Gln: {
name: 'Glutamine diradical',
mf: 'C5H8N2O2',
oneLetter: 'Q',
alternativeOneLetter: 'ξ',
mass: 128.12942178765059,
monoisotopicMass: 128.05857750584,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 8 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
],
},
Glnp: {
name: 'Glutamine triradical',
mf: 'C5H7N2O2',
mass: 127.12148103359483,
monoisotopicMass: 127.05075247361,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
],
},
Glp: {
name: 'Pyroglutamine',
mf: 'C5H5NO2',
mass: 111.09889631403748,
monoisotopicMass: 111.03202840472,
unsaturation: 6,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 5 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
Glu: {
name: 'Glutamic acid diradical',
mf: 'C5H7NO3',
oneLetter: 'E',
alternativeOneLetter: 'ε',
ocl: {
value: 'dmVLPBRUCqYqR[evfjihr@@',
coordinates: '!BJLtni|a|rDvN@Dc|RGpnPLa|zwp',
},
mass: 129.11418274646732,
monoisotopicMass: 129.04259308875,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
Glup: {
name: 'Glutamic acid triradical',
mf: 'C5H6NO3',
mass: 128.10624199241153,
monoisotopicMass: 128.03476805652002,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
Gly: {
name: 'Glycine diradical',
mf: 'C2H3NO',
oneLetter: 'G',
alternativeOneLetter: 'γ',
ocl: { value: 'gGYDBaxuqR[Yj@@', coordinates: '!BPLtn{xCt`Dt@}@' },
mass: 57.051402191401905,
monoisotopicMass: 57.021463720689994,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 2 },
{ symbol: 'H', number: 3 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Hci: {
name: 'Homocitrulline diradical',
mf: 'C7H13N3O2',
mass: 171.19730056284578,
monoisotopicMass: 171.10077667142,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 2 },
],
},
Hcip: {
name: 'Homocitrulline triradical',
mf: 'C7H12N3O2',
mass: 170.18935980879002,
monoisotopicMass: 170.09295163918998,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 7 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 2 },
],
},
His: {
name: 'Histidine diradical',
mf: 'C6H7N3O',
oneLetter: 'H',
alternativeOneLetter: 'ζ',
mass: 137.13951521745759,
monoisotopicMass: 137.05891185847,
unsaturation: 8,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 1 },
],
},
Hisp: {
name: 'Histidine triradical',
mf: 'C6H6N3O',
mass: 136.13157446340182,
monoisotopicMass: 136.05108682624,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 1 },
],
},
Hser: {
name: 'Homoserine diradical',
mf: 'C4H7NO2',
mass: 101.10404192541378,
monoisotopicMass: 101.04767846918,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
Hserp: {
name: 'Homoserine triradical',
mf: 'C4H6NO2',
mass: 100.09610117135801,
monoisotopicMass: 100.03985343695001,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 4 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
Hyp: {
name: 'Hydroxyproline diradical',
mf: 'C5H7NO2',
mass: 113.11477782214904,
monoisotopicMass: 113.04767846918,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 7 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
Hypp: {
name: 'Hydroxyproline triradical',
mf: 'C5H6NO2',
mass: 112.10683706809326,
monoisotopicMass: 112.03985343695001,
unsaturation: 5,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 6 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 2 },
],
},
Ile: {
name: 'Isoleucine diradical',
mf: 'C6H11NO',
oneLetter: 'I',
alternativeOneLetter: 'ι',
mass: 113.15787181078912,
monoisotopicMass: 113.08406397853,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Ivdde: {
name: '1-[4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl',
mf: 'C14H21O2',
mass: 221.31586823810136,
monoisotopicMass: 221.15415491597,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 14 },
{ symbol: 'H', number: 21 },
{ symbol: 'O', number: 2 },
],
},
Leu: {
name: 'Leucine diradical',
mf: 'C6H11NO',
oneLetter: 'L',
alternativeOneLetter: 'λ',
mass: 113.15787181078912,
monoisotopicMass: 113.08406397853,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Lys: {
name: 'Lysine diradical',
mf: 'C6H12N2O',
oneLetter: 'K',
alternativeOneLetter: 'κ',
mass: 128.17251577629068,
monoisotopicMass: 128.09496301519,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 1 },
],
},
Lysp: {
name: 'Lysine triradical',
mf: 'C6H11N2O',
mass: 127.16457502223491,
monoisotopicMass: 127.08713798295999,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 1 },
],
},
Mbh: {
name: "4,4'-Dimethoxybenzhydryl",
mf: 'C15H15O2',
mass: 227.27895961050194,
monoisotopicMass: 227.10720472258998,
unsaturation: 15,
elements: [
{ symbol: 'C', number: 15 },
{ symbol: 'H', number: 15 },
{ symbol: 'O', number: 2 },
],
},
Me: {
name: 'Methyl',
mf: 'CH3',
mass: 15.03455815890258,
monoisotopicMass: 15.02347509669,
unsaturation: -1,
elements: [
{ symbol: 'C', number: 1 },
{ symbol: 'H', number: 3 },
],
},
Mebzl: {
name: '4-Methylbenzyl',
mf: 'C8H9',
mass: 105.15735396038399,
monoisotopicMass: 105.07042529007,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 9 },
],
},
Meobzl: {
name: '4-Methoxybenzyl',
mf: 'C8H9O',
mass: 121.15675888470227,
monoisotopicMass: 121.06533990964,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 8 },
{ symbol: 'H', number: 9 },
{ symbol: 'O', number: 1 },
],
},
Met: {
name: 'Methionine diradical',
mf: 'C5H9NOS',
oneLetter: 'M',
alternativeOneLetter: 'μ',
mass: 131.19604181206938,
monoisotopicMass: 131.04048508847,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
],
},
Mmt: {
name: '4-Methoxytrityl',
mf: 'C20H17O',
mass: 273.3491156779715,
monoisotopicMass: 273.12794016748,
unsaturation: 23,
elements: [
{ symbol: 'C', number: 20 },
{ symbol: 'H', number: 17 },
{ symbol: 'O', number: 1 },
],
},
Mtc: {
name: '2,2,5,7,8-pentamethylchroman-6-sulphonyl',
mf: 'C14H19O3S',
mass: 267.36417906043516,
monoisotopicMass: 267.10549064548,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 14 },
{ symbol: 'H', number: 19 },
{ symbol: 'O', number: 3 },
{ symbol: 'S', number: 1 },
],
},
Mtr: {
name: '4-Methoxy-2,3,6-trimethylbenzenesulphonyl',
mf: 'C10H13O3S',
mass: 213.27359094915948,
monoisotopicMass: 213.05854045209998,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 13 },
{ symbol: 'O', number: 3 },
{ symbol: 'S', number: 1 },
],
},
Mts: {
name: 'Mesitylene-2-sulphonyl',
mf: 'C9H11O2S',
mass: 183.24756861999438,
monoisotopicMass: 183.04797576807,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 11 },
{ symbol: 'O', number: 2 },
{ symbol: 'S', number: 1 },
],
},
Mtt: {
name: '4-Methyltrityl',
mf: 'C20H17',
mass: 257.3497107536532,
monoisotopicMass: 257.13302554791,
unsaturation: 23,
elements: [
{ symbol: 'C', number: 20 },
{ symbol: 'H', number: 17 },
],
},
Nle: {
name: 'Norleucine diradical',
mf: 'C6H11NO',
ocl: {
value: 'defHPBPOEgEInWYjjhr@@',
coordinates: '!BJLtni|a|rDvN@Dc|ROpnPLc|',
},
mass: 113.15787181078912,
monoisotopicMass: 113.08406397853,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Npys: {
name: '3-Nitro-2-pyridinesulphenyl',
mf: 'C5H3N2O2S',
ocl: { value: 'd@', coordinates: '' },
mass: 155.1545054234988,
monoisotopicMass: 154.99152351908998,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 3 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 2 },
{ symbol: 'S', number: 1 },
],
},
Nva: {
name: 'Norvaline diradical',
mf: 'C5H9NO',
ocl: {
value: 'diFHPBPOEgEInWfjjL`@',
coordinates: '!BJLtni|c|rDvN@Dc|ROpnP@',
},
mass: 99.13125440594231,
monoisotopicMass: 99.06841391407,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Odmab: {
name: 'Odmab',
mf: 'C20H26NO3',
mass: 328.4260955245558,
monoisotopicMass: 328.19126870111995,
unsaturation: 15,
elements: [
{ symbol: 'C', number: 20 },
{ symbol: 'H', number: 26 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 3 },
],
},
Orn: {
name: 'Ornithine diradical',
mf: 'C5H10N2O',
mass: 114.14589837144388,
monoisotopicMass: 114.07931295072999,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 10 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 1 },
],
},
Ornp: {
name: 'Ornithine triradical',
mf: 'C5H9N2O',
mass: 113.13795761738811,
monoisotopicMass: 113.0714879185,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 1 },
],
},
Pbf: {
name: '2,2,4,6,7-pentamethyldihydrobenzofurane-5-sulfonyl',
mf: 'C13H17O3S',
mass: 253.33756165558833,
monoisotopicMass: 253.08984058101998,
unsaturation: 9,
elements: [
{ symbol: 'C', number: 13 },
{ symbol: 'H', number: 17 },
{ symbol: 'O', number: 3 },
{ symbol: 'S', number: 1 },
],
},
Pen: {
name: 'Penicillamine diradical',
mf: 'C5H9NOS',
ocl: { value: 'd@', coordinates: '' },
mass: 131.19604181206938,
monoisotopicMass: 131.04048508847,
unsaturation: 2,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 9 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
],
},
Penp: {
name: 'Penicillamine triradical',
mf: 'C5H8NOS',
mass: 130.1881010580136,
monoisotopicMass: 130.03266005624,
unsaturation: 3,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 8 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
{ symbol: 'S', number: 1 },
],
},
Ph: {
name: 'Phenyl',
mf: 'C6H5',
mass: 77.10411915069038,
monoisotopicMass: 77.03912516115,
unsaturation: 7,
elements: [
{ symbol: 'C', number: 6 },
{ symbol: 'H', number: 5 },
],
},
Phe: {
name: 'Phenylalanine diradical',
mf: 'C9H9NO',
oneLetter: 'F',
alternativeOneLetter: 'φ',
mass: 147.1741979928833,
monoisotopicMass: 147.06841391407002,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 9 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Phepcl: {
name: '4-Chlorophenylalanine diradical',
mf: 'C9H8ClNO',
mass: 181.6191948214355,
monoisotopicMass: 181.02944156384,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 8 },
{ symbol: 'Cl', number: 1 },
{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Phg: {
name: 'Phenylglycine',
mf: 'C8H7NO',
ocl: {
value: 'dcNHPBPOEgEInVuWYj`@Hr@@',
coordinates: '!BJBvny|c|rLuN@Dc|jwrHDy@SdBH@',
},
mass: 133.1475805880365,
monoisotopicMass: 133.05276384961002,
unsaturation: 10,
elements: [
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Pmc: {
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mf: 'C14H19O3S',
mass: 267.36417906043516,
monoisotopicMass: 267.10549064548,
unsaturation: 9,
elements: [
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],
},
Pro: {
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mf: 'C5H7NO',
oneLetter: 'P',
alternativeOneLetter: 'π',
mass: 97.11537289783075,
monoisotopicMass: 97.05276384961,
unsaturation: 4,
elements: [
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},
Pyr: {
name: 'Pyroglutamine',
mf: 'C5H5NO2',
ocl: { value: 'd@', coordinates: '' },
mass: 111.09889631403748,
monoisotopicMass: 111.03202840472,
unsaturation: 6,
elements: [
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},
Sar: {
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mf: 'C3H5NO',
mass: 71.07801959624871,
monoisotopicMass: 71.03711378515,
unsaturation: 2,
elements: [
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],
},
Ser: {
name: 'Serine diradical',
mf: 'C3H5NO2',
oneLetter: 'S',
alternativeOneLetter: 'σ',
ocl: {
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coordinates: '!BJBvny|a|rLuN@Dc|jwp',
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unsaturation: 2,
elements: [
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},
Serp: {
name: 'Serine triradical',
mf: 'C3H4NO2',
ocl: {
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coordinates: '!B`OR`gUy`LwW[PBtUprngp',
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mass: 86.06948376651121,
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unsaturation: 3,
elements: [
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},
Sta: {
name: 'Statine diradical',
mf: 'C8H15NO2',
mass: 157.210511544801,
monoisotopicMass: 157.11027872702002,
unsaturation: 2,
elements: [
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},
Stap: {
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mf: 'C8H14NO2',
mass: 156.2025707907452,
monoisotopicMass: 156.10245369479,
unsaturation: 3,
elements: [
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],
},
Tacm: {
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mf: 'C6H12NO',
mass: 114.16581256484488,
monoisotopicMass: 114.09188901076,
unsaturation: 1,
elements: [
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{ symbol: 'N', number: 1 },
{ symbol: 'O', number: 1 },
],
},
Tbdms: {
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mf: 'C6H15Si',
mass: 115.2690253969541,
monoisotopicMass: 115.09430201810001,
unsaturation: 1,
elements: [
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],
},
Tbu: {
name: 't-Butyl',
mf: 'C4H9',
mass: 57.114410373442986,
monoisotopicMass: 57.07042529007,
unsaturation: -1,
elements: [
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],
},
Tbuo: {
name: 't-Butoxy',
mf: 'C4H9O',
mass: 73.11381529776126,
monoisotopicMass: 73.06533990964,
unsaturation: -1,
elements: [
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},
Tbuthio: {
name: 't-Butylthio',
mf: 'C4H9S',
mass: 89.17919777957005,
monoisotopicMass: 89.04249646446999,
unsaturation: -1,
elements: [
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},
Tfa: {
name: 'Trifluoroacetyl',
mf: 'C2F3O',
mass: 97.01608620597878,
monoisotopicMass: 96.99012410776,
unsaturation: 1,
elements: [
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],
},
Thr: {
name: 'Threonine diradical',
mf: 'C4H7NO2',
oneLetter: 'T',
alternativeOneLetter: 'τ',
mass: 101.10404192541378,
monoisotopicMass: 101.04767846918,
unsaturation: 2,
elements: [
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],
},
Thrp: {
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mf: 'C4H6NO2',
mass: 100.09610117135801,
monoisotopicMass: 100.03985343695001,
unsaturation: 3,
elements: [
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],
},
Tfsi: {
name: '(Bis)(trifluoromethanesulfonyl)imide',
mf: 'C2F6NO4S2',
mass: 280.1457884908235,
monoisotopicMass: 279.91729380789,
unsaturation: -1,
elements: [
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],
},
Tips: {
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mf: 'C9H21Si',
mass: 157.34887761149452,
monoisotopicMass: 157.14125221148,
unsaturation: 1,
elements: [
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{ symbol: 'Si', number: 1 },
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},
Tms: {
name: 'Trimethylsilyl',
mf: 'C3H9Si',
mass: 73.1891731824137,
monoisotopicMass: 73.04735182472,
unsaturation: 1,
elements: [
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],
},
Tos: {
name: 'Tosyl',
mf: 'C7H7O2S',
mass: 155.1943338103008,
monoisotopicMass: 155.01667563914998,
unsaturation: 7,
elements: [
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],
},
Trp: {
name: 'Tryptophan diradical',
mf: 'C11H10N2O',
oneLetter: 'W',
alternativeOneLetter: 'ω',
mass: 186.21031375185538,
monoisotopicMass: 186.07931295073,
unsaturation: 14,
elements: [
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},
Trpp: {
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mf: 'C11H9N2O',
mass: 185.20237299779959,
monoisotopicMass: 185.07148791850003,
unsaturation: 15,
elements: [
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],
},
Trt: {
name: 'Trityl',
mf: 'C19H15',
ocl: {
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mass: 243.32309334880637,
monoisotopicMass: 243.11737548345,
unsaturation: 23,
elements: [
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},
Tyr: {
name: 'Tyrosine diradical',
mf: 'C9H9NO2',
oneLetter: 'Y',
alternativeOneLetter: 'ψ',
mass: 163.1736029172016,
monoisotopicMass: 163.06332853364,
unsaturation: 10,
elements: [
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Tyrp: {
name: 'Tyrosine triradical',
mf: 'C9H8NO2',
mass: 162.16566216314578,
monoisotopicMass: 162.05550350141,
unsaturation: 11,
elements: [
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},
Val: {
name: 'Valine',
mf: 'C5H9NO',
oneLetter: 'V',
alternativeOneLetter: 'ν',
mass: 99.13125440594231,
monoisotopicMass: 99.06841391407,
unsaturation: 2,
elements: [
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},
Valoh: {
name: 'beta-Hydroxyvaline diradical',
mf: 'C5H9NO2',
mass: 115.13065933026058,
monoisotopicMass: 115.06332853364,
unsaturation: 2,
elements: [
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},
Valohp: {
name: 'beta-Hydroxyvaline triradical',
mf: 'C5H8NO2',
mass: 114.1227185762048,
monoisotopicMass: 114.05550350141002,
unsaturation: 3,
elements: [
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],
},
Xan: {
name: 'Xanthyl',
mf: 'C13H9O',
mass: 181.21043836837848,
monoisotopicMass: 181.06533990964002,
unsaturation: 17,
elements: [
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},
Z: {
name: 'Benzyloxycarbonyl',
mf: 'C8H7O2',
mass: 135.14028230090898,
monoisotopicMass: 135.04460446475,
unsaturation: 9,
elements: [
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],
},
Damp: {
name: 'Desoxyadenosine monophosphate diradical',
mf: 'C10H12N5O5P',
oneLetter: 'A',
alternativeOneLetter: 'α',
ocl: {
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coordinates:
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mass: 313.2069506932622,
monoisotopicMass: 313.05760550518,
unsaturation: 14,
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Dcmp: {
name: 'Desoxycytidine monophosphate diradical',
mf: 'C9H12N3O6P',
oneLetter: 'C',
alternativeOneLetter: 'ς',
ocl: {
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mass: 289.18221329795364,
monoisotopicMass: 289.04637211589,
unsaturation: 10,
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Dgmp: {
name: 'Desoxyguanosine monophosphate diradical',
mf: 'C10H12N5O6P',
oneLetter: 'G',
alternativeOneLetter: 'γ',
ocl: {
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coordinates:
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mass: 329.20635561758047,
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unsaturation: 14,
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},
Dtmp: {
name: 'Desoxythymidine monophosphate diradical',
mf: 'C10H13N2O7P',
oneLetter: 'T',
alternativeOneLetter: 'τ',
ocl: {
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mass: 304.1935916616171,
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unsaturation: 10,
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Dump: {
name: 'Desoxyuridine monophosphate diradical',
mf: 'C9H11N2O7P',
oneLetter: 'U',
alternativeOneLetter: 'υ',
ocl: {
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coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@f@I[N`RfJu^TEyWapvntJ{PzAJnt@',
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mass: 290.1669742567703,
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unsaturation: 10,
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Drmp: {
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mf: 'C5H7O5P',
mass: 178.08005138207807,
monoisotopicMass: 178.00311032188,
unsaturation: 4,
elements: [
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},
Dadp: {
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mf: 'C10H13N5O8P2',
ocl: {
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coordinates:
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mass: 393.1868682186928,
monoisotopicMass: 393.02393639454,
unsaturation: 14,
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Dcdp: {
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mf: 'C9H13N3O9P2',
ocl: {
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coordinates:
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mass: 369.16213082338425,
monoisotopicMass: 369.01270300525005,
unsaturation: 10,
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Dgdp: {
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mf: 'C10H13N5O9P2',
ocl: {
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monoisotopicMass: 409.01885101411,
unsaturation: 14,
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Dtdp: {
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mf: 'C10H14N2O10P2',
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coordinates:
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mass: 384.1735091870477,
monoisotopicMass: 384.01236865262,
unsaturation: 10,
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Dudp: {
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mf: 'C9H12N2O10P2',
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coordinates:
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mass: 370.1468917822009,
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unsaturation: 10,
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Datp: {
name: 'Desoxyadenosine triphosphate diradical',
mf: 'C10H14N5O11P3',
ocl: {
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mass: 473.16678574412344,
monoisotopicMass: 472.9902672839,
unsaturation: 14,
elements: [
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Dctp: {
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mf: 'C9H14N3O12P3',
ocl: {
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mass: 449.14204834881485,
monoisotopicMass: 448.97903389461004,
unsaturation: 10,
elements: [
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Dgtp: {
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mf: 'C10H14N5O12P3',
ocl: {
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coordinates:
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mass: 489.16619066844174,
monoisotopicMass: 488.98518190347005,
unsaturation: 14,
elements: [
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Dttp: {
name: 'Desoxythymidine triphosphate diradical',
mf: 'C10H15N2O13P3',
ocl: {
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coordinates:
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mass: 464.15342671247834,
monoisotopicMass: 463.97869954198,
unsaturation: 10,
elements: [
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Dutp: {
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mf: 'C9H13N2O13P3',
ocl: {
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coordinates:
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mass: 450.1268093076315,
monoisotopicMass: 449.96304947752,
unsaturation: 10,
elements: [
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},
Dade: {
name: 'Desoxyadenosine diradical',
mf: 'C10H11N5O2',
ocl: {
value: 'fluha@IF]ELJ@|QNJRsN|rntyYpXuUUTBATXPlKd@@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@|vrxOF^qBoBYlGtd_RPJ|@kp',
},
mass: 233.22703316783156,
monoisotopicMass: 233.09127461582,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 2 },
],
},
Dcyt: {
name: 'Desoxycytidine diradical',
mf: 'C9H11N3O3',
ocl: {
value: 'fhiqa@IVCBa`^HgEIYg^Y~gG^jjjiejpaXWH@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@JwpX_BnM[aAnDAc|[a@',
},
mass: 209.202295772523,
monoisotopicMass: 209.08004122653,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 3 },
],
},
Dgua: {
name: 'Desoxyguanosine diradical',
mf: 'C10H11N5O3',
ocl: {
value: 'fbmia@IF]ELJYAxb\\Tef]ye^Z\\lxLZjjjeZfkBEa\\`@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@|vrxOF^qBoBYlOtdRPJ|F^qBo@',
},
mass: 249.22643809214986,
monoisotopicMass: 249.08618923539,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 3 },
],
},
Dthy: {
name: 'Desoxythymidine diradical',
mf: 'C10H12N2O4',
ocl: {
value: 'fdyPQ@IVaPtP^HgEIYg^YuiqwjjjjYikBEa\\`@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@JwpX_BnM[aAnDAc|FOqnD@',
},
mass: 224.2136741361865,
monoisotopicMass: 224.07970687390002,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 4 },
],
},
Dura: {
name: 'Desoxyuridine diradical',
mf: 'C9H10N2O4',
ocl: {
value: 'fhiPQ@IVaPpP^HgEIYg^Y~gG^jjjifZpaXWH@',
coordinates: '!BneB]^HipIvzsgGBJvW@XSRx@JpXBnM[aAnDAc|[a@',
},
mass: 210.1870567313397,
monoisotopicMass: 210.06405680944,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 10 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 4 },
],
},
Amp: {
name: 'Adenosine monophosphate diradical',
mf: 'C10H12N5O6P',
oneLetter: 'A',
alternativeOneLetter: 'α',
ocl: {
value: 'fakhs@INBwlJ\\TgHOFwaEqrIQQSYQJIRIMLyxMVuUUUPLpEPQDqBId@@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[BXkUyPWe_}IGtdBo@J|@',
},
mass: 329.20635561758047,
monoisotopicMass: 329.05252012475,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 6 },
{ symbol: 'P', number: 1 },
],
},
Cmp: {
name: 'Cytidine monophosphate diradical',
mf: 'C9H12N3O7P',
oneLetter: 'C',
alternativeOneLetter: 'ς',
ocl: {
value: 'ff}qs@I^kBgENSdGc[pbxyDhhilheDiLv\\BVjjjjYfZbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmBXkUyPWe_hDj{P',
},
mass: 305.1816182222719,
monoisotopicMass: 305.04128673546,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 7 },
{ symbol: 'P', number: 1 },
],
},
Gmp: {
name: 'Guanosine monophosphate diradical',
mf: 'C10H12N5O7P',
oneLetter: 'G',
alternativeOneLetter: 'γ',
ocl: {
value: 'fi{is@INBwlJ\\TgHp^MoBKcdRbbfrbTRdR\\SN^CUmUUUUKMSMQDSDHfP@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[BXkUyPWe_}IOtdBo@wLPkp',
},
mass: 345.20576054189877,
monoisotopicMass: 345.04743474432,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 7 },
{ symbol: 'P', number: 1 },
],
},
Tmp: {
name: 'Thymidine monophosphate diradical',
mf: 'C10H13N2O8P',
oneLetter: 'T',
alternativeOneLetter: 'τ',
ocl: {
value: 'fncPK@I^aSbgIrtGc[pbxyDhhilheDiLjs`RuUUUSLuMDQLPbY@@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`RfOrGCZ{PkmBXkUyPWe_hDn`Rkm@',
},
mass: 320.1929965859354,
monoisotopicMass: 320.04095238282997,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 8 },
{ symbol: 'P', number: 1 },
],
},
Ump: {
name: 'Uridine monophosphate diradical',
mf: 'C9H11N2O8P',
oneLetter: 'U',
alternativeOneLetter: 'υ',
ocl: {
value: 'ff}PK@I^aSbgIsTGc[pbxyDhhilheDiLv\\BVjjjjYffbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmBXkUyPWe_hDj{P',
},
mass: 306.1663791810886,
monoisotopicMass: 306.02530231837,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 8 },
{ symbol: 'P', number: 1 },
],
},
Rmp: {
name: 'Ribose monophosphate diradical',
mf: 'C5H7O6P',
mass: 194.07945630639637,
monoisotopicMass: 193.99802494145,
unsaturation: 4,
elements: [
{ symbol: 'C', number: 5 },
{ symbol: 'H', number: 7 },
{ symbol: 'O', number: 6 },
{ symbol: 'P', number: 1 },
],
},
Adp: {
name: 'Adenosine diphosphate diradical',
mf: 'C10H13N5O9P2',
ocl: {
value:
'fcoiH`INCt\\J\\UENU{Axv|F~DwGHeEEMeDheHd\\eHsg`u{UUUU@mAEMPQDqBId@@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|fOqglPkpf[A^TIbmWe]}IGtdf@HJ|@kpfJu^TEyW',
},
mass: 409.186273143011,
monoisotopicMass: 409.01885101411,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 9 },
{ symbol: 'P', number: 2 },
],
},
Cdp: {
name: 'Cytidine diphosphate diradical',
mf: 'C9H13N3O10P2',
ocl: {
value: 'fe{ph`I^[BgENbgHy`|[^E_CkcdRbbfrbTRdqrdYpIZjjjieijZbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDi`BkmBXkUyPWe\\',
},
mass: 385.1615357477025,
monoisotopicMass: 385.00761762482,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 10 },
{ symbol: 'P', number: 2 },
],
},
Gdp: {
name: 'Guanosine diphosphate diradical',
mf: 'C10H13N5O10P2',
ocl: {
value:
'fkhh`INCt\\J\\UENY{NCqmxM|EnNQJJJ[JIQJQHzIRLyxM^uUUUTkUSLuQDSDHfP@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|fOqglPkpf[A^TIbmWe]}IGtdfOpJ|C\\qBoBXkUyPWe\\',
},
mass: 425.1856780673293,
monoisotopicMass: 425.01376563368,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 10 },
{ symbol: 'P', number: 2 },
],
},
Tdp: {
name: 'Thymidine diphosphate diradical',
mf: 'C10H14N2O11P2',
ocl: {
value: 'fmgQh`I^aSbgQSglu`|[^C_@[bdls^rruo}LxDmUUUTruTsTQDqBId@@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDn`RfOrntIbmWeA^Up',
},
mass: 400.172914111366,
monoisotopicMass: 400.00728327219,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 14 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 11 },
{ symbol: 'P', number: 2 },
],
},
Udp: {
name: 'Uridine diphosphate diradical',
mf: 'C9H12N2O11P2',
ocl: {
value: 'fe{Qh`I^aSbgQSehy`|[^E_CkcdRbbfrbTRdqrdYpIZjjjiejfZbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmBXkUyPWe\\',
},
mass: 386.14629670651925,
monoisotopicMass: 385.99163320773005,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 11 },
{ symbol: 'P', number: 2 },
],
},
Atp: {
name: 'Adenosine triphosphate diradical',
mf: 'C10H14N5O12P3',
ocl: {
value:
'e`TZCJ@IG@nahJNEHdliemgo`OFspZ|CoByqrIQQSYQJIRIGIRWRL\\^AU]UUUUPKPQMTuABDpaBX`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[A^TIbmWe_}IOtdf@HJ|@kpWeBXkUyWf@JXkUyPWe\\',
},
mass: 489.16619066844174,
monoisotopicMass: 488.98518190347005,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 14 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 12 },
{ symbol: 'P', number: 3 },
],
},
Ctp: {
name: 'Cytidine triphosphate diradical',
mf: 'C9H14N3O13P3',
ocl: {
value:
'fgqZ`I^[BgENbgOQsO\\Gc[pkxK|MnNQJJJ[JIQJSGJPzQg@ejjjjfVffjZbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmA^TIbmWe^X@ibmWeA^Up',
},
mass: 465.1414532731331,
monoisotopicMass: 464.97394851418,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 14 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 13 },
{ symbol: 'P', number: 3 },
],
},
Gtp: {
name: 'Guanosine triphosphate diradical',
mf: 'C10H14N5O13P3',
ocl: {
value:
'eh\\ZKJ@IG@nahJNEHdliemco`POFspZ|KoAyqrIQQSYQJIRIGQJQzQccpJkjjjjjeZjYZijbDIaBDq@@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|f@IglPkpf[A^TIbmWe]}IOtdfOpJ|C\\qBoA^TIbmWe^X@ibmWeA^Up',
},
mass: 505.16559559276,
monoisotopicMass: 504.98009652304,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 14 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 13 },
{ symbol: 'P', number: 3 },
],
},
Ttp: {
name: 'Thymidine triphosphate diradical',
mf: 'C10H15N2O14P3',
ocl: {
value:
'eo`TGJ@IOHJNEGHdlnaiekg`OFspZ|Mo@yqrIQQSYQJIRY[ZPzQc`HjjjjjYZjVjZbDIaBDq@@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDn`Rf@JntEyPfJu^Uy`BfJu^TEyW',
},
mass: 480.15283163679663,
monoisotopicMass: 479.97361416155,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 15 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 14 },
{ symbol: 'P', number: 3 },
],
},
Utp: {
name: 'Uridine triphosphate diradical',
mf: 'C9H13N2O14P3',
ocl: {
value:
'fgPz`I^aSbgQSeoQsO\\Gc[pkxK|MnNQJJJ[JIQJSGJPzQg@ejjjjfVjVjZbHfHQL`@',
coordinates:
'!BneB]^B]nbgB]\\}eplyqpbbx@FDu[N`Rf@JGCZ{PkmA^TIbmWe_hDic|kmA^TIbmWe^X@ibmWeA^Up',
},
mass: 466.12621423194986,
monoisotopicMass: 465.95796409709004,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 13 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 14 },
{ symbol: 'P', number: 3 },
],
},
Ade: {
name: 'Adenosine diradical',
mf: 'C10H11N5O3',
ocl: {
value: 'fbmia@IV|gLJ\\Axj\\Tef[vyWV\\]zJZjjj`PJ`bIbDSH@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|Y{DJ|Ifp_RS}I@kpBo@',
},
mass: 249.22643809214986,
monoisotopicMass: 249.08618923539,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 3 },
],
},
Cyt: {
name: 'Cytidine diradical',
mf: 'C9H11N3O4',
ocl: {
value: 'fdypQ@INcBgK@|UNJRsM{\\~sg`uUUULmQDSDHfP@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPF@InD@',
},
mass: 225.20170069684127,
monoisotopicMass: 225.0749558461,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 3 },
{ symbol: 'O', number: 4 },
],
},
Gua: {
name: 'Guanosine diradical',
mf: 'C10H11N5O4',
ocl: {
value: 'fj}hQ@IV|gLJ\\JCqTxiKLwmroKNN}EMUUUTkTuDQLPbY@@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDws[K`|Y{DJ|Ifp_RS}I@kpY{DJ|@',
},
mass: 265.22584301646816,
monoisotopicMass: 265.08110385496,
unsaturation: 14,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 11 },
{ symbol: 'N', number: 5 },
{ symbol: 'O', number: 4 },
],
},
Thy: {
name: 'Thymidine diradical',
mf: 'C10H12N2O5',
ocl: {
value: 'fleQQ@INaSed`|UNJRsM{\\zlyxMUUUSMMDQLPbY@@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPFOpXFxP',
},
mass: 240.21307906050478,
monoisotopicMass: 240.07462149347,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 10 },
{ symbol: 'H', number: 12 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 5 },
],
},
Ura: {
name: 'Uridine diradical',
mf: 'C9H10N2O5',
ocl: {
value: 'fdyQQ@INaSeh`|UNJRsM{\\~sg`uUUULsQDSDHfP@',
coordinates: '!BneB]^B]nbgB]\\}eplyqpbbx@FDtkAc|JxunDFxPFOqnD@',
},
mass: 226.18646165565798,
monoisotopicMass: 226.05897142901,
unsaturation: 10,
elements: [
{ symbol: 'C', number: 9 },
{ symbol: 'H', number: 10 },
{ symbol: 'N', number: 2 },
{ symbol: 'O', number: 5 },
],
},
};
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