Mercurial > repos > recetox > matchms_subsetting

changeset 19:8f5a1e44b15c draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
author recetox
date Thu, 14 Aug 2025 12:40:43 +0000
parents 6ac4a790adad
children
files matchms_split.py test-data/convert/ms_lima_output.msp
diffstat 2 files changed, 173 insertions(+), 4 deletions(-) [+]
line wrap: on
line diff
--- a/matchms_split.py	Mon Jun 30 13:05:31 2025 +0000
+++ b/matchms_split.py	Thu Aug 14 12:40:43 2025 +0000
@@ -2,12 +2,11 @@
 import itertools
 import os
 
-import matchms
+from matchms import Metadata
 from matchms.exporting import save_as_msp
 from matchms.importing import load_from_msp
 
-
-matchms.Metadata.set_key_replacements({})
+Metadata.set_key_replacements({})
 
 
 def make_outdir(outdir: str):
@@ -43,7 +42,7 @@
 listarg.add_argument('--filename', type=str)
 listarg.add_argument('--method', type=str)
 listarg.add_argument('--outdir', type=str)
-listarg.add_argument('--parameter', type=int)
+listarg.add_argument('--parameter', type=int, required=False)
 args = listarg.parse_args()
 outdir = args.outdir
 filename = args.filename
--- a/test-data/convert/ms_lima_output.msp	Mon Jun 30 13:05:31 2025 +0000
+++ b/test-data/convert/ms_lima_output.msp	Thu Aug 14 12:40:43 2025 +0000
@@ -1,4 +1,5 @@
 NAME: Acephate
+IONMODE: positive
 FORMULA: C4H10NO3PS
 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
 SMILES: COP(=O)(N=C(O)C)SC
@@ -25,6 +26,7 @@
 173.5094 2353.0
 
 NAME: Carbaryl
+IONMODE: positive
 FORMULA: C12H11NO2
 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1cccc2)O
@@ -36,6 +38,7 @@
 145.06491 1326147.0
 
 NAME: Dicrotophos
+IONMODE: positive
 FORMULA: C8H16NO5P
 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
@@ -51,6 +54,7 @@
 238.08437 2973124.0
 
 NAME: Dimethoate
+IONMODE: positive
 FORMULA: C5H12NO3PS2
 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
 SMILES: CN=C(CSP(=S)(OC)OC)O
@@ -69,6 +73,7 @@
 230.00722 497851.0
 
 NAME: Dimethomorph
+IONMODE: positive
 FORMULA: C21H22NO4Cl
 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
@@ -101,6 +106,7 @@
 301.06311 4060551.0
 
 NAME: Methamidophos
+IONMODE: positive
 FORMULA: C2H8NO2PS
 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
 SMILES: COP(=O)(SC)N
@@ -115,6 +121,7 @@
 127.99321 75837.0
 
 NAME: Mevinphos
+IONMODE: positive
 FORMULA: C7H13O6P
 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
@@ -129,6 +136,7 @@
 225.05209 101872.0
 
 NAME: Omethoate
+IONMODE: positive
 FORMULA: C5H12NO4PS
 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
 SMILES: CN=C(CSP(=O)(OC)OC)O
@@ -144,6 +152,7 @@
 142.99275 4310988.0
 
 NAME: Temephos
+IONMODE: positive
 FORMULA: C16H20O6P2S3
 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
@@ -198,6 +207,7 @@
 387.9765 125383.0
 
 NAME: Trichlorfon
+IONMODE: positive
 FORMULA: C4H8O4Cl3P
 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
@@ -212,6 +222,7 @@
 127.01563 3150219.0
 
 NAME: Vamidothion
+IONMODE: positive
 FORMULA: C8H18NO4PS2
 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
@@ -225,6 +236,7 @@
 288.04907 1456244.0
 
 NAME: Aldicarb sulfone
+IONMODE: positive
 FORMULA: C7H14N2O4S
 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
@@ -244,6 +256,7 @@
 223.07454 90546.0
 
 NAME: Benfuracarb
+IONMODE: positive
 FORMULA: C20H30N2O5S
 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
@@ -276,6 +289,7 @@
 195.04765 2265269.0
 
 NAME: Butoxycarboxim
+IONMODE: positive
 FORMULA: C7H14N2O4S
 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
@@ -295,6 +309,7 @@
 223.07454 90546.0
 
 NAME: Furathiocarb
+IONMODE: positive
 FORMULA: C18H26N2O5S
 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
@@ -354,6 +369,7 @@
 195.04765 11849349.0
 
 NAME: Methabenzthiazuron
+IONMODE: positive
 FORMULA: C10H11N3OS
 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
@@ -372,6 +388,7 @@
 165.04836 9598566.0
 
 NAME: Tebuthiuron
+IONMODE: positive
 FORMULA: C9H16N4OS
 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
@@ -391,6 +408,7 @@
 172.09081 12592908.0
 
 NAME: Thidiazuron
+IONMODE: positive
 FORMULA: C9H8N4OS
 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)Nc1cnns1
@@ -408,6 +426,7 @@
 127.99126 615346.0
 
 NAME: Ethiofencarb
+IONMODE: positive
 FORMULA: C11H15NO2S
 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
 SMILES: CCSCc1ccccc1OC(=NC)O
@@ -424,6 +443,7 @@
 147.93529 2678.0
 
 NAME: Methiocarb
+IONMODE: positive
 FORMULA: C11H15NO2S
 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
@@ -438,6 +458,7 @@
 226.08951 145633.0
 
 NAME: Carbofuran
+IONMODE: positive
 FORMULA: C12H15NO3
 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
@@ -458,6 +479,7 @@
 147.08089 104307.0
 
 NAME: Chloroxuron
+IONMODE: positive
 FORMULA: C15H15N2O2Cl
 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
@@ -502,6 +524,7 @@
 249.18484 96150.0
 
 NAME: Chlortoluron
+IONMODE: positive
 FORMULA: C10H13N2OCl
 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
@@ -526,6 +549,7 @@
 168.02145 83345.0
 
 NAME: Cycluron
+IONMODE: positive
 FORMULA: C11H22N2O
 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
 SMILES: CN(C(=NC1CCCCCCC1)O)C
@@ -540,6 +564,7 @@
 147.93768 15209.0
 
 NAME: Diethofencarb
+IONMODE: positive
 FORMULA: C14H21NO4
 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
@@ -557,6 +582,7 @@
 268.15411 115526.0
 
 NAME: Diflubenzuron
+IONMODE: positive
 FORMULA: C14H9N2O2ClF2
 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
@@ -570,6 +596,7 @@
 311.03952 2283440.0
 
 NAME: Diuron
+IONMODE: positive
 FORMULA: C9H10N2OCl2
 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
@@ -588,6 +615,7 @@
 187.96654 38425.0
 
 NAME: Dioxacarb
+IONMODE: positive
 FORMULA: C11H13NO4
 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
@@ -604,6 +632,7 @@
 224.12801 18664.0
 
 NAME: Bendiocarb
+IONMODE: positive
 FORMULA: C11H13NO4
 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
@@ -618,6 +647,7 @@
 224.12801 22894.0
 
 NAME: Fenobucarb
+IONMODE: positive
 FORMULA: C12H17NO2
 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
 SMILES: CCC(c1ccccc1OC(=NC)O)C
@@ -633,6 +663,7 @@
 208.15242 67196.0
 
 NAME: Flufenoxuron
+IONMODE: positive
 FORMULA: C21H11N2O3ClF6
 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
@@ -652,6 +683,7 @@
 409.68002 103253.0
 
 NAME: Fluometuron
+IONMODE: positive
 FORMULA: C10H11N2OF3
 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
@@ -676,6 +708,7 @@
 192.06305 82452.0
 
 NAME: Forchlorfenuron
+IONMODE: positive
 FORMULA: C12H10N3OCl
 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
@@ -692,6 +725,7 @@
 155.00107 2962225.0
 
 NAME: 3-Hydroxycarbofuran
+IONMODE: positive
 FORMULA: C12H15NO4
 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
@@ -709,6 +743,7 @@
 238.10802 398788.0
 
 NAME: Indoxacarb
+IONMODE: positive
 FORMULA: C22H17N3O7ClF3
 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
@@ -757,6 +792,7 @@
 223.01553 87858.0
 
 NAME: Iprovalicarb
+IONMODE: positive
 FORMULA: C18H28N2O3
 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
@@ -776,6 +812,7 @@
 321.21719 658523.0
 
 NAME: Isoproturon
+IONMODE: positive
 FORMULA: C12H18N2O
 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
@@ -813,6 +850,7 @@
 165.10242 74899.0
 
 NAME: Linuron
+IONMODE: positive
 FORMULA: C9H10N2O2Cl2
 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
@@ -840,6 +878,7 @@
 216.99352 182540.0
 
 NAME: Metobromuron
+IONMODE: positive
 FORMULA: C9H11N2O2Br
 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
@@ -865,6 +904,7 @@
 226.98169 352678.0
 
 NAME: Monolinuron
+IONMODE: positive
 FORMULA: C9H11N2O2Cl
 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
@@ -891,6 +931,7 @@
 183.03224 448058.0
 
 NAME: Fenoxycarb
+IONMODE: positive
 FORMULA: C17H19NO4
 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
@@ -905,6 +946,7 @@
 302.13986 4154405.0
 
 NAME: Fenuron
+IONMODE: positive
 FORMULA: C9H12N2O
 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
 SMILES: CN(C(=Nc1ccccc1)O)C
@@ -923,6 +965,7 @@
 120.04464 89335.0
 
 NAME: Isoprocarb
+IONMODE: positive
 FORMULA: C11H15NO2
 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1C(C)C)O
@@ -937,6 +980,7 @@
 194.11743 393850.0
 
 NAME: Pyraclostrobin
+IONMODE: positive
 FORMULA: C19H18N3O4Cl
 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
@@ -958,6 +1002,7 @@
 388.10776 6476718.0
 
 NAME: Siduron_1
+IONMODE: positive
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
@@ -976,6 +1021,7 @@
 137.07117 1760320.0
 
 NAME: Siduron_2
+IONMODE: positive
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
@@ -994,6 +1040,7 @@
 137.07117 494688.0
 
 NAME: Thiobencarb
+IONMODE: positive
 FORMULA: C12H16NOClS
 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
@@ -1007,6 +1054,7 @@
 125.01533 28327212.0
 
 NAME: Triflumuron
+IONMODE: positive
 FORMULA: C15H10N2O3ClF3
 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
@@ -1024,6 +1072,7 @@
 178.04784 200379.0
 
 NAME: Propham
+IONMODE: positive
 FORMULA: C10H13NO2
 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
 SMILES: CC(OC(=Nc1ccccc1)O)C
@@ -1047,6 +1096,7 @@
 152.0343 3135.0
 
 NAME: Propoxur
+IONMODE: positive
 FORMULA: C11H15NO3
 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1OC(C)C)O
@@ -1063,6 +1113,7 @@
 210.11256 38244.0
 
 NAME: Neburon
+IONMODE: positive
 FORMULA: C12H16N2OCl2
 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
@@ -1085,6 +1136,7 @@
 187.96652 106090.0
 
 NAME: Pirimicarb
+IONMODE: positive
 FORMULA: C11H18N4O2
 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
@@ -1111,6 +1163,7 @@
 195.16029 68565.0
 
 NAME: Promecarb
+IONMODE: positive
 FORMULA: C12H17NO2
 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
@@ -1124,6 +1177,7 @@
 208.13309 173991.0
 
 NAME: Ametryn
+IONMODE: positive
 FORMULA: C9H17N5S
 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
@@ -1149,6 +1203,7 @@
 228.12772 94575.0
 
 NAME: Azoxystrobin
+IONMODE: positive
 FORMULA: C22H17N3O5
 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
@@ -1205,6 +1260,7 @@
 372.10004 167044.0
 
 NAME: Benalaxyl
+IONMODE: positive
 FORMULA: C20H23NO3
 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
@@ -1223,6 +1279,7 @@
 148.11217 23207426.0
 
 NAME: Boscalid
+IONMODE: positive
 FORMULA: C18H12N2OCl2
 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
@@ -1260,6 +1317,7 @@
 307.06335 2958245.0
 
 NAME: Carbetamide
+IONMODE: positive
 FORMULA: C12H16N2O3
 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
@@ -1282,6 +1340,7 @@
 237.12401 187935.0
 
 NAME: Carfentrazone ethyl
+IONMODE: positive
 FORMULA: C15H14N3O3Cl2F3
 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
@@ -1367,6 +1426,7 @@
 345.99677 2618042.0
 
 NAME: Chlorantraniliprole
+IONMODE: positive
 FORMULA: C18H14N5O2BrCl2
 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
@@ -1381,6 +1441,7 @@
 481.97949 1501231.0
 
 NAME: Clofentezine
+IONMODE: positive
 FORMULA: C14H8N4Cl2
 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
@@ -1396,6 +1457,7 @@
 138.01057 2494447.0
 
 NAME: Cyprodinil
+IONMODE: positive
 FORMULA: C14H15N3
 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
@@ -1474,6 +1536,7 @@
 226.13422 16374867.0
 
 NAME: Cyromazine_1
+IONMODE: positive
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
@@ -1493,6 +1556,7 @@
 167.10403 54669.0
 
 NAME: Cyromazine_2
+IONMODE: positive
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
@@ -1515,6 +1579,7 @@
 167.10403 33800.0
 
 NAME: Dimoxystrobin
+IONMODE: positive
 FORMULA: C19H22N2O3
 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
@@ -1550,6 +1615,7 @@
 223.09956 719508.0
 
 NAME: Fenazaquin
+IONMODE: positive
 FORMULA: C20H22N2O
 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
@@ -1574,6 +1640,7 @@
 161.13255 3701806.0
 
 NAME: Fenhexamid
+IONMODE: positive
 FORMULA: C14H17NO2Cl2
 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
@@ -1590,6 +1657,7 @@
 302.0708 49250.0
 
 NAME: Fenpyroximate
+IONMODE: positive
 FORMULA: C24H27N3O4
 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
@@ -1690,6 +1758,7 @@
 366.14682 271014.0
 
 NAME: Flonicamid
+IONMODE: positive
 FORMULA: C9H6N3OF3
 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
@@ -1722,6 +1791,7 @@
 203.04269 761411.0
 
 NAME: Fluoxastrobin
+IONMODE: positive
 FORMULA: C21H16N4O5ClF
 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
@@ -1817,6 +1887,7 @@
 383.03424 104628.0
 
 NAME: Flutolanil
+IONMODE: positive
 FORMULA: C17H16NO2F3
 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
@@ -1839,6 +1910,7 @@
 262.06796 878870.0
 
 NAME: Furalaxyl
+IONMODE: positive
 FORMULA: C17H19NO4
 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
@@ -1850,6 +1922,7 @@
 95.01299 22120298.0
 
 NAME: Imazalil
+IONMODE: positive
 FORMULA: C14H14N2OCl2
 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
@@ -1877,6 +1950,7 @@
 255.00883 411510.0
 
 NAME: Imidacloprid
+IONMODE: positive
 FORMULA: C9H10N5O2Cl
 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
@@ -1923,6 +1997,7 @@
 209.05885 3531093.0
 
 NAME: Mandipropamid
+IONMODE: positive
 FORMULA: C23H22NO4Cl
 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
@@ -1938,6 +2013,7 @@
 412.13226 2828841.0
 
 NAME: Mepanipyrim
+IONMODE: positive
 FORMULA: C14H13N3
 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
@@ -2050,6 +2126,7 @@
 224.119 13923746.0
 
 NAME: Dinotefuran
+IONMODE: positive
 FORMULA: C7H14N4O3
 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
 SMILES: CN=C(NN(=O)=O)NCC1COCC1
@@ -2073,6 +2150,7 @@
 203.11415 399504.0
 
 NAME: Metaflumizone
+IONMODE: positive
 FORMULA: C24H16N4O2F6
 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
@@ -2116,6 +2194,7 @@
 330.08609 207585.0
 
 NAME: Metalaxyl
+IONMODE: positive
 FORMULA: C15H21NO4
 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
@@ -2150,6 +2229,7 @@
 220.13348 136200.0
 
 NAME: Myclobutanil
+IONMODE: positive
 FORMULA: C15H17N4Cl
 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
@@ -2178,6 +2258,7 @@
 178.04208 93247.0
 
 NAME: Oxadixyl
+IONMODE: positive
 FORMULA: C14H18N2O4
 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
@@ -2195,6 +2276,7 @@
 279.13367 216370.0
 
 NAME: Prochloraz
+IONMODE: positive
 FORMULA: C15H16N3O2Cl3
 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
@@ -2208,6 +2290,7 @@
 376.03964 3704219.0
 
 NAME: Prometon_1
+IONMODE: positive
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
@@ -2234,6 +2317,7 @@
 184.11964 1858746.0
 
 NAME: Prometon_2
+IONMODE: positive
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
@@ -2266,6 +2350,7 @@
 226.16615 243943.0
 
 NAME: Pymetrozine
+IONMODE: positive
 FORMULA: C10H11N5O
 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
@@ -2278,6 +2363,7 @@
 105.04506 15166273.0
 
 NAME: Pyracarbolid
+IONMODE: positive
 FORMULA: C13H15NO2
 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
@@ -2296,6 +2382,7 @@
 125.05998 14590636.0
 
 NAME: Pyrimethanil
+IONMODE: positive
 FORMULA: C12H13N3
 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
@@ -2349,6 +2436,7 @@
 200.11862 13352280.0
 
 NAME: Pyriproxyfen
+IONMODE: positive
 FORMULA: C20H19NO3
 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
@@ -2380,6 +2468,7 @@
 199.07576 804230.0
 
 NAME: Mepronil
+IONMODE: positive
 FORMULA: C17H19NO2
 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
@@ -2398,6 +2487,7 @@
 136.03949 166339.0
 
 NAME: Spiroxamine_2
+IONMODE: positive
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
@@ -2412,6 +2502,7 @@
 144.13857 10367585.0
 
 NAME: Tebufenpyrad
+IONMODE: positive
 FORMULA: C18H24N3OCl
 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
@@ -2439,6 +2530,7 @@
 334.16821 933979.0
 
 NAME: Terbumeton_1
+IONMODE: positive
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
@@ -2465,6 +2557,7 @@
 184.11964 1858746.0
 
 NAME: Terbumeton_2
+IONMODE: positive
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
@@ -2497,6 +2590,7 @@
 226.16615 243943.0
 
 NAME: Triadimefon
+IONMODE: positive
 FORMULA: C14H16N3O2Cl
 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
@@ -2541,6 +2635,7 @@
 197.073 124633.0
 
 NAME: Trifloxystrobin
+IONMODE: positive
 FORMULA: C20H19N2O4F3
 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
@@ -2571,6 +2666,7 @@
 206.08214 362046.0
 
 NAME: Zoxamide
+IONMODE: positive
 FORMULA: C14H16Cl3NO2
 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
@@ -2588,6 +2684,7 @@
 203.99802 105210.0
 
 NAME: Quinoxyfen
+IONMODE: positive
 FORMULA: C15H8NOCl2F
 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
@@ -2626,6 +2723,7 @@
 308.00415 16622164.0
 
 NAME: Rotenone
+IONMODE: positive
 FORMULA: C23H22O6
 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
@@ -2754,6 +2852,7 @@
 377.13797 5836.0
 
 NAME: Secbumeton_1
+IONMODE: positive
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
@@ -2780,6 +2879,7 @@
 184.11964 1858746.0
 
 NAME: Secbumeton_2
+IONMODE: positive
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
@@ -2812,6 +2912,7 @@
 226.16615 243943.0
 
 NAME: Spiroxamine_1
+IONMODE: positive
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
@@ -2826,6 +2927,7 @@
 144.13857 3215019.0
 
 NAME: Acibenzolar-S-methyl
+IONMODE: positive
 FORMULA: C8H6N2OS2
 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
 SMILES: CSC(=O)c1cccc2c1snn2
@@ -2855,6 +2957,7 @@
 210.99977 327401.0
 
 NAME: Bupirimate
+IONMODE: positive
 FORMULA: C13H24N4O3S
 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
@@ -2920,6 +3023,7 @@
 272.10626 143082.0
 
 NAME: Buprofezin
+IONMODE: positive
 FORMULA: C16H23N3OS
 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
@@ -2937,6 +3041,7 @@
 208.05412 1036458.0
 
 NAME: Carboxin
+IONMODE: positive
 FORMULA: C12H13NO2S
 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
@@ -2968,6 +3073,7 @@
 166.03207 97516.0
 
 NAME: Clethodim_1
+IONMODE: positive
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
@@ -3071,6 +3177,7 @@
 240.10542 8682.0
 
 NAME: Clethodim_2
+IONMODE: positive
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
@@ -3149,6 +3256,7 @@
 240.10542 87328.0
 
 NAME: Clothianidin
+IONMODE: positive
 FORMULA: C6H8N5O2ClS
 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
@@ -3171,6 +3279,7 @@
 250.01668 782407.0
 
 NAME: Cyazofamid
+IONMODE: positive
 FORMULA: C13H13N4O2ClS
 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
@@ -3195,6 +3304,7 @@
 325.23611 85648.0
 
 NAME: Ethiprole
+IONMODE: positive
 FORMULA: C13H9N4OCl2F3S
 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
@@ -3216,6 +3326,7 @@
 350.94952 1933706.0
 
 NAME: Ethofumesate
+IONMODE: positive
 FORMULA: C13H18O5S
 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
@@ -3236,6 +3347,7 @@
 287.09497 1000737.0
 
 NAME: Fenamidone
+IONMODE: positive
 FORMULA: C17H17N3OS
 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
@@ -3269,6 +3381,7 @@
 237.04855 688489.0
 
 NAME: Fipronil
+IONMODE: positive
 FORMULA: C12H4N4OCl2F6S
 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
@@ -3323,6 +3436,7 @@
 367.95102 6446.0
 
 NAME: Flufenacet
+IONMODE: positive
 FORMULA: C14H13N3O2F4S
 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
@@ -3338,6 +3452,7 @@
 364.07422 2107439.0
 
 NAME: Hexythiazox
+IONMODE: positive
 FORMULA: C17H21N2O2ClS
 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
@@ -3366,6 +3481,7 @@
 228.02509 203533.0
 
 NAME: Mefenacet
+IONMODE: positive
 FORMULA: C16H14N2O2S
 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
@@ -3386,6 +3502,7 @@
 152.01669 272045.0
 
 NAME: Mesotrione
+IONMODE: positive
 FORMULA: C14H13NO7S
 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
@@ -3417,6 +3534,7 @@
 294.05606 18376.0
 
 NAME: Methoprotryne
+IONMODE: positive
 FORMULA: C11H21N5OS
 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
@@ -3442,6 +3560,7 @@
 240.1284 1276547.0
 
 NAME: Metribuzin
+IONMODE: positive
 FORMULA: C8H14N4OS
 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
@@ -3514,6 +3633,7 @@
 215.09644 112225.0
 
 NAME: Prometryne
+IONMODE: positive
 FORMULA: C10H19N5S
 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
@@ -3539,6 +3659,7 @@
 200.09659 2036050.0
 
 NAME: Pyridaben
+IONMODE: positive
 FORMULA: C19H25N2OClS
 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
@@ -3552,6 +3673,7 @@
 365.14478 6893662.0
 
 NAME: Simetryn
+IONMODE: positive
 FORMULA: C8H15N5S
 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
@@ -3574,6 +3696,7 @@
 214.11266 506708.0
 
 NAME: Sulfentrazone
+IONMODE: positive
 FORMULA: C11H10N4O3Cl2F2S
 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
@@ -3632,6 +3755,7 @@
 336.99271 19232.0
 
 NAME: Terbutryn
+IONMODE: positive
 FORMULA: C10H19N5S
 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
@@ -3657,6 +3781,7 @@
 200.09659 2036050.0
 
 NAME: Thiabendazole
+IONMODE: positive
 FORMULA: C10H7N3S
 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
@@ -3674,6 +3799,7 @@
 202.04396 3731232.0
 
 NAME: Thiacloprid
+IONMODE: positive
 FORMULA: C10H9N4ClS
 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
@@ -3690,6 +3816,7 @@
 144.02113 633179.0
 
 NAME: Thiamethoxam
+IONMODE: positive
 FORMULA: C8H10N5O3ClS
 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
@@ -3710,6 +3837,7 @@
 292.02722 584625.0
 
 NAME: Tricyclazole
+IONMODE: positive
 FORMULA: C9H7N3S
 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
 SMILES: Cc1cccc2c1n1cnnc1s2
@@ -3730,6 +3858,7 @@
 190.04391 4390148.0
 
 NAME: Fenarimol
+IONMODE: positive
 FORMULA: C17H12N2OCl2
 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
@@ -3800,6 +3929,7 @@
 279.06857 114232.0
 
 NAME: Fenbuconazole
+IONMODE: positive
 FORMULA: C19H17N4Cl
 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
@@ -3819,6 +3949,7 @@
 163.0309 736285.0
 
 NAME: Fluquinconazole
+IONMODE: positive
 FORMULA: C16H8N5OCl2F
 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
@@ -3851,6 +3982,7 @@
 349.98984 271485.0
 
 NAME: Flutriafol
+IONMODE: positive
 FORMULA: C16H13N3OF2
 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
@@ -3872,6 +4004,7 @@
 215.0668 353163.0
 
 NAME: Fuberidazole
+IONMODE: positive
 FORMULA: C11H8N2O
 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
@@ -3897,6 +4030,7 @@
 185.0714 6790632.0
 
 NAME: Cyproconazole_1
+IONMODE: positive
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
@@ -3911,6 +4045,7 @@
 139.00581 166501.0
 
 NAME: Cyproconazole_2
+IONMODE: positive
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
@@ -3925,6 +4060,7 @@
 139.00581 198856.0
 
 NAME: Diclobutrazol
+IONMODE: positive
 FORMULA: C15H19N3OCl2
 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
@@ -3946,6 +4082,7 @@
 199.00793 579087.0
 
 NAME: Difenoconazole
+IONMODE: positive
 FORMULA: C19H17N3O3Cl2
 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
@@ -3969,6 +4106,7 @@
 264.98291 3756956.0
 
 NAME: Diniconazole
+IONMODE: positive
 FORMULA: C15H17N3OCl2
 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
@@ -4031,6 +4169,7 @@
 278.02554 102202.0
 
 NAME: Epoxiconazole
+IONMODE: positive
 FORMULA: C17H13N3OClF
 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
@@ -4053,6 +4192,7 @@
 141.01048 1219612.0
 
 NAME: Etaconazole
+IONMODE: positive
 FORMULA: C14H15N3O2Cl2
 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
@@ -4073,6 +4213,7 @@
 199.00793 567443.0
 
 NAME: Ethirimol
+IONMODE: positive
 FORMULA: C11H19N3O
 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
@@ -4115,6 +4256,7 @@
 210.15997 2414378.0
 
 NAME: Hexaconazole
+IONMODE: positive
 FORMULA: C14H17N3OCl2
 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
@@ -4141,6 +4283,7 @@
 188.98734 151249.0
 
 NAME: Ipconazole
+IONMODE: positive
 FORMULA: C18H24N3OCl
 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
@@ -4169,6 +4312,7 @@
 191.06258 291856.0
 
 NAME: Metconazole
+IONMODE: positive
 FORMULA: C17H22N3OCl
 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
@@ -4192,6 +4336,7 @@
 191.06258 194319.0
 
 NAME: Nuarimol
+IONMODE: positive
 FORMULA: C17H12N2OClF
 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
@@ -4261,6 +4406,7 @@
 270.04846 16960.0
 
 NAME: Paclobutrazol
+IONMODE: positive
 FORMULA: C15H20N3OCl
 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
@@ -4293,6 +4439,7 @@
 173.50876 86407.0
 
 NAME: Penconazole
+IONMODE: positive
 FORMULA: C13H15N3Cl2
 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
@@ -4308,6 +4455,7 @@
 172.99223 3885430.0
 
 NAME: Propiconazole
+IONMODE: positive
 FORMULA: C15H17N3O2Cl2
 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
@@ -4323,6 +4471,7 @@
 190.96622 431621.0
 
 NAME: Tebuconazole
+IONMODE: positive
 FORMULA: C16H22N3OCl
 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
@@ -4348,6 +4497,7 @@
 179.0621 93619.0
 
 NAME: Tetraconazole
+IONMODE: positive
 FORMULA: C13H11N3OCl2F4
 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
@@ -4364,6 +4514,7 @@
 184.99236 249943.0
 
 NAME: Triflumizole
+IONMODE: positive
 FORMULA: C15H15N3OClF3
 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
@@ -4376,6 +4527,7 @@
 346.09351 955540.0
 
 NAME: Triticonazole
+IONMODE: positive
 FORMULA: C17H20N3OCl
 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
@@ -4445,6 +4597,7 @@
 196.12456 74697.0
 
 NAME: Spinetoram L
+IONMODE: positive
 FORMULA: C43H69NO10
 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
@@ -4476,6 +4629,7 @@
 213.09132 89441.0
 
 NAME: Emamectin benzoate
+IONMODE: positive
 FORMULA: C49H75NO13
 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
@@ -4497,6 +4651,7 @@
 173.50876 230972.0
 
 NAME: Fenpropimorph
+IONMODE: positive
 FORMULA: C20H33NO
 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
@@ -4521,6 +4676,7 @@
 304.26379 2555976.0
 
 NAME: Spirodiclofen
+IONMODE: positive
 FORMULA: C21H24O4Cl2
 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
@@ -4534,6 +4690,7 @@
 411.11246 2380661.0
 
 NAME: Spinosad
+IONMODE: positive
 FORMULA: C41H65NO10
 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
@@ -4568,6 +4725,7 @@
 225.09103 339682.0
 
 NAME: Spirotetramat
+IONMODE: positive
 FORMULA: C21H27NO5
 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
@@ -4603,6 +4761,7 @@
 302.17508 467268.0
 
 NAME: Spinetoram J
+IONMODE: positive
 FORMULA: C42H69NO10
 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
@@ -4632,6 +4791,7 @@
 217.12222 236328.0
 
 NAME: Hydramethylnon
+IONMODE: positive
 FORMULA: C25H24N4F6
 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
@@ -4690,6 +4850,7 @@
 495.20059 2433116.0
 
 NAME: Aminocarb_1
+IONMODE: positive
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
@@ -4705,6 +4866,7 @@
 152.10725 186336.0
 
 NAME: Aminocarb_2
+IONMODE: positive
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
@@ -4720,6 +4882,7 @@
 152.10725 242082.0
 
 NAME: Propamocarb_1
+IONMODE: positive
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
 SMILES: CCCOC(=NCCCN(C)C)O
@@ -4732,6 +4895,7 @@
 102.05516 5038638.0
 
 NAME: Propamocarb_2
+IONMODE: positive
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
 SMILES: CCCOC(=NCCCN(C)C)O
@@ -4744,6 +4908,7 @@
 102.05516 2507023.0
 
 NAME: Formetanate_1
+IONMODE: positive
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
@@ -4767,6 +4932,7 @@
 208.52768 2170.0
 
 NAME: Formetanate_2
+IONMODE: positive
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
@@ -4792,6 +4958,7 @@
 165.1024 263802.0
 
 NAME: Mexacarbate
+IONMODE: positive
 FORMULA: C12H18N2O2
 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
@@ -4807,6 +4974,7 @@
 166.12282 1541928.0
 
 NAME: Monceren
+IONMODE: positive
 FORMULA: C19H21N2OCl
 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
@@ -4822,6 +4990,7 @@
 125.01532 37442116.0
 
 NAME: Desmedipham
+IONMODE: positive
 FORMULA: C16H16N2O4
 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
@@ -4835,6 +5004,7 @@
 182.08162 6480130.0
 
 NAME: Phenmedipham
+IONMODE: positive
 FORMULA: C16H16N2O4
 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O