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1 [2]

• Sulcotrione

IUPAC Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione | CAS Registry Number: 99105-77-8
Synonyms: Sulcotrione [ISO], 46318_RIEDEL, 46318_FLUKA, MolPort-003-933-774, CID91760, SC 0051, 2-(2-Chloro-4-methanesulfonylbenzoyl)-1,3-cyclohexanedione, 1,3-Cyclohexanedione, 2-(2-chloro-4-(methylsulfonyl)benzoyl)-, 2-[2-Chloro-4-(methylsulfonyl)benzoyl]-1,3-cyclohexanedione, 114680-61-4, 123174-48-1

Molecular Formula:	C₁₄H₁₃ClO₅S	Molecular Weight:	328.768020 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-N

• Tebuconazole

IUPAC Name: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol | CAS Registry Number: 107534-96-3
Synonyms: Folicur, Ethyltrianol, Terbuconazole, Terbutrazole, Etiltrianol, Fenetrazole, Elite, Raxil, Preventol A 8, LYNX, Tebuconazole (+-), Tebuconazole [ISO], Tebuconazole (unspecified), BAY-HWG 1608, C16H22ClN3O, Tebuconazole Resp. HWG 1608, HWG 1608, HSDB 7448, AIDS108285, AIDS-108285

Molecular Formula:	C₁₆H₂₂ClN₃O	Molecular Weight:	307.818380 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: PXMNMQRDXWABCY-UHFFFAOYSA-N

• Thiacloprid

IUPAC Name: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide | CAS Registry Number: 111988-49-9
Synonyms: Calypso, (Z)-thiacloprid, Calypso 70WG, Thiacloprid [ISO:BSI], HSDB 7268, 37905_RIEDEL, 37905_FLUKA, CHEBI:39175, CHEBI:39176, CID115224, ZINC13828082, NCGC00164441-01, NCGC00164441-02, NCGC00164441-03, LS-55758, (3-((6-Chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide, Cyanamide, (3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)-, [3-(6-Chloro-3-pyridinylmethyl)-2-thiazolidinylidene]cyanamide, {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide, {3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide

Molecular Formula:	C₁₀H₉ClN₄S	Molecular Weight:	252.723260 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: HOKKPVIRMVDYPB-UHFFFAOYSA-N

• Tonalide

IUPAC Name: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone | CAS Registry Number: 21145-77-7
Synonyms: Tonalid, Musk tonalid, Tentarome, Tetralide, AHMT (perfume), AHMT, AHTN, Acetyl hexamethyl tetralin, W526401_ALDRICH, EINECS 216-133-4, EINECS 244-240-6, NSC 19550, BB_NC-0208, NSC19550, AI3-28517, 7-Acetyl-1,1,3,4,4,6-hexamethyltetralin, LS-67597, LS-67598, ST5320258, 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin

Molecular Formula:	C₁₈H₂₆O	Molecular Weight:	258.398440 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: DNRJTBAOUJJKDY-UHFFFAOYSA-N

• trans-4-(Trifluoromethyl)cinnamic acid

IUPAC Name: (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate | CAS Registry Number: 16642-92-5
Synonyms: ZINC00056575, CID5553364

Molecular Formula:	C₁₀H₆F₃O₂-	Molecular Weight:	215.148650 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: ANRMAUMHJREENI-ZZXKWVIFSA-M

• Tribenuron-methyl

IUPAC Name: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate | CAS Registry Number: 101200-48-0
Synonyms: Express, Tribenuron methyl, Matrix, Cameo, TRIBENURON-METHYL, Cameo (pesticide), Camer (pesticide), Sulfmethmeton-methyl, Express (pesticide), Express 75 DF, Tribenuron methyl ester, Tribenuron-methyl [ISO], HCHA 92 HE, HSDB 6851, 46013_RIEDEL, DPX-L 5300, EPA Pesticide Chemical Code 128887, ZINC00900618, NCGC00163779-01, NCGC00163779-02

Molecular Formula:	C₁₅H₁₇N₅O₆S	Molecular Weight:	395.390380 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	9

InChIKey: VLCQZHSMCYCDJL-UHFFFAOYSA-N

• Uniconazole

IUPAC Name: (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol | CAS Registry Number: 83657-22-1
Synonyms: Uniconazole-P, Sumagit, Uniconazole [ISO], XE-1019D Technical, Ortho Prunit Tree Growth Regulator, XE 1019D, CHEBI:38000, EPA Pesticide Chemical Code 128976, S 3307D, BRN 0662790, LS-155978, 5-26-01-00166 (Beilstein Handbook Reference), 1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (E)-(+-)-, (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol, (E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol, 1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (betaE)-, 76714-83-5

Molecular Formula:	C₁₅H₁₈ClN₃O	Molecular Weight:	291.775920 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: YNWVFADWVLCOPU-MDWZMJQESA-N

• 5-Formyl-2-Hydrobenzoic Acid

IUPAC Name: 5-formyl-2-hydroxybenzoic acid | CAS Registry Number: 616-76-2
Synonyms: 5-Formylsalicylic acid, F17601_ALDRICH, 2-Hydroxy-5-formylbenzoic acid, 47733_FLUKA, NSC15046, NSC16527, Benzoic acid, 5-formyl-2-hydroxy-, EINECS 210-492-0, FS000819, TL8003924

Molecular Formula:	C₈H₆O₄	Molecular Weight:	166.130840 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: UTCFOFWMEPQCSR-UHFFFAOYSA-N

• (2RS,3SR)-1-[3-(2-Chlorophenyl)-2,3-Epoxy-2-(4-Fluorophenyl)propyl]-1H-1,2,4-Triazole

IUPAC Name: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole | CAS Registry Number: 135319-73-2
Synonyms: Epoxiconazole, 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole, AC1MOA5R, DSSTox_CID_20372, DSSTox_RID_79488, DSSTox_GSID_40372, cc-169, AGN-PC-001E6Q, CTK8G8365, Tox21_300947, AC-396, SBB063362, AKOS015888796, NCGC00248222-01, NCGC00254849-01, KB-01287, CAS-106325-08-0, FT-0631151, A806918, 1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

Molecular Formula:	C₁₇H₁₃ClFN₃O	Molecular Weight:	329.756023 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: ZMYFCFLJBGAQRS-UHFFFAOYSA-N

• 2-Phosphonobutane-1,2,4-Tricarboxylic Acid Sodium Salt

IUPAC Name: 2-phosphonobutane-1,2,4-tricarboxylic acid | CAS Registry Number: 40372-66-5
Synonyms: MolPort-002-317-289, 37971-36-1 (Parent), CID61973, EINECS 253-733-5, EINECS 254-894-4, 2-Phosphonobutane-1,2,4-tricarbonic acid, 3-Carboxy-3-phosphonohexanedioic Acid, 1,2,4-Butanetricarboxylic acid, 2-phosphono-, 2-PHOSPHONOBUTANE-1,2,4-TRICARBOXYLIC ACID, 2-Phosphono-1,2,4-butanetricarboxylic acid, P1857, 40372-66-5 (unspecified hydrochloride salt), Butanetricarboxylic acid, 2-phosphono-1,2,4-, I04-0842, 2-Phosphonobutane-1,2,4-tricarboxylic acid, sodium salt, 1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt, 1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt (1:?), 37971-36-1, 94386-13-7

Molecular Formula:	C₇H₁₁O₉P	Molecular Weight:	270.130601 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	9

InChIKey: SZHQPBJEOCHCKM-UHFFFAOYSA-N

• 1-Hydroxycyclohexyl phenyl ketone

IUPAC Name: (1-hydroxycyclohexyl)-phenylmethanone | CAS Registry Number: 947-19-3
Synonyms: Hydroxycyclohexyl phenyl ketone, 405612_ALDRICH, Methanone, (1-hydroxycyclohexyl)phenyl-, CID70355, EINECS 213-426-9, NSC401908, ZINC00155086, (1-Hydroxycyclohexyl)(phenyl)methanone, NSC 401908, ST5319491, TL8005970, 127546-04-7, 150080-97-0, 97396-91-3

Molecular Formula:	C₁₃H₁₆O₂	Molecular Weight:	204.264940 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: QNODIIQQMGDSEF-UHFFFAOYSA-N

• 2-Amino-4,6-Dihydroxy Pyrimidine

IUPAC Name: 2-amino-4-hydroxy-1H-pyrimidin-6-one | CAS Registry Number: 56-09-7
Synonyms: 2-Amino-4,6-dihydroxypyrimidine, 2-Amino-4,6-dioxypyrimidine, 2-Amino-4,6-pyrimidinedione, 4,6-Dihydroxy-2-aminopyrimidine, 2-Amino-4,6-pyrimidinediol, A50401_ALDRICH, 2-Amino-pyrimidine-4,6-diol, ARONIS023300, EINECS 200-256-5, 4(1H)-Pyrimidinone, 2-amino-6-hydroxy-, NSC 15920, NSC15920, NSC18692, 2-Amino-6-hydroxy-1H-pyrimidin-4-one, 2-Amino-6-hydroxy-4(1H)-pyrimidinone, SBB004246, SBB004247, ZINC02015904, BAS 00293369, LS-135839

Molecular Formula:	C₄H₅N₃O₂	Molecular Weight:	127.101400 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: AUFJTVGCSJNQIF-UHFFFAOYSA-N

• 3,4-Ethylenedioxythiophene

IUPAC Name: 2,3-dihydrothieno[3,4-b][1,4]dioxine | CAS Registry Number: 126213-50-1
Synonyms: EDOT, 3,4-ethylenedioxy thiophene, 2,3-dihydrothieno[3,4-b][1,4]dioxine, SBB042427, 2H,3H-thiopheno[3,4-e]1,4-dioxane, 2,3-Dihydrothieno(3,4-b)-1,4-dioxin, 2,3-Dihydrothieno[3,4-b]-1,4-dioxin, Thieno(3,4-b)-1,4-dioxin, 2,3-dihydro-, Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro-, PubChem12563, 3,4-ethylendioxythiophen, SureCN33274, ACMC-1C6SU, AC1NA6A9, 3,4-ethyl enedioxythiophene, KSC491I3H, BIDD:GT0025, 483028_ALDRICH, Jsp001672, CTK3J1433

Molecular Formula:	C₆H₆O₂S	Molecular Weight:	142.175640 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: GKWLILHTTGWKLQ-UHFFFAOYSA-N

• 4-Aminobenzonitrile

IUPAC Name: 4-aminobenzonitrile | CAS Registry Number: 873-74-5
Synonyms: 4-Cyanoaniline, p-Cyanoaniline, Benzonitrile, 4-amino-, Aniline, p-cyano-, Benzonitrile, p-amino-, P-AMINOBENZONITRILE, 1-Amino-4-cyanobenzene, para-aminobenzonitrile, WLN: ZR DCN, 147753_ALDRICH, C7H6N2, Benzonitrile, p-amino- (8CI), NSC 7625, 07010_FLUKA, EINECS 212-850-1, NSC7625, AIDS020236, AIDS-020236, BRN 0774507, BENZOIC ACID,4-AMINO,NITRILE

Molecular Formula:	C₇H₆N₂	Molecular Weight:	118.135940 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: YBAZINRZQSAIAY-UHFFFAOYSA-N

• 9-(4-acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine

IUPAC Name: [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate | CAS Registry Number: 97845-60-8
Synonyms: 2-(2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate, 9-(4-acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloropurine, PubChem9574, CTK3I6650, MolPort-003-984-186, ACN-S002257, ANW-44476, ZINC21985917, AKOS015892535, AC-15521, AK-93504, R822, KB-220352, FT-0661061, ST51052554, A845755, I03-0097, [2-(acetoxymethyl)-4-(2-amino-6-chloro-purin-9-yl)butyl] acetate, [2-(acetyloxymethyl)-4-(2-azanyl-6-chloranyl-purin-9-yl)butyl] ethanoate, acetic acid [2-(acetyloxymethyl)-4-(2-amino-6-chloro-9-purinyl)butyl] ester

Molecular Formula:	C₁₄H₁₈ClN₅O₄	Molecular Weight:	355.776820 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	8

InChIKey: KXPSHSVVYGZKAV-UHFFFAOYSA-N

• 2-Thienylglyoxylic acid

IUPAC Name: 2-oxo-2-thiophen-2-ylacetic acid | CAS Registry Number: 4075-59-6
Synonyms: Thiophene-2-glyoxylic acid, 2-Thiopheneglyoxylic acid, 222275_ALDRICH, alpha-Oxothiophen-2-acetic acid, alpha-Oxo-2-thiopheneacetic acid, CID77694, EINECS 223-794-2, 2-Thiopheneacetic acid, .alpha.-oxo-, 3Y-0962

Molecular Formula:	C₆H₄O₃S	Molecular Weight:	156.159160 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: GIWRVUADKUVEGU-UHFFFAOYSA-N

• 2-Amino-5-Methylbenzoic Acid

IUPAC Name: 2-amino-5-methylbenzoic acid | CAS Registry Number: 2941-78-8
Synonyms: 5-Methylanthranilic acid, 5-methylanthranilate, 2-Amino-5-methylbenzoic acid, 6-Amino-m-toluic acid, m-Toluic acid, 6-amino-, 5 - methylanthranilic acid, 419443_ALDRICH, 08403_FLUKA, Benzoic acid, 2-amino-5-methyl-, ALBB-006381, NSC39154, NSC50786, EINECS 220-932-3, CPD0-1488, SBB016389, FR-2396, InChI=1/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11

Molecular Formula:	C₈H₉NO₂	Molecular Weight:	151.162560 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: NBUUUJWWOARGNW-UHFFFAOYSA-N

• 2-Thiopheneacetic Acid

IUPAC Name: 2-thiophen-2-ylacetic acid | CAS Registry Number: 1918-77-0
Synonyms: 2-Thiopheneacetic acid, 2-Thienylacetic acid, Thiopheneacetic acid, 1ajq, Thien-2-ylacetate, thien-2-ylacetic acid, thiophen-2-ylacetic acid, THIOPHENE-2-ACETIC ACID, 195944_ALDRICH, 2-THIOPHENE ACETIC ACID, CHEBI:45807, AIDS018338, AIDS-018338, EINECS 217-639-8, SBB004145, TL8001569, C02595, SPA, 69492-74-6

Molecular Formula:	C₆H₆O₂S	Molecular Weight:	142.175640 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: SMJRBWINMFUUDS-UHFFFAOYSA-N

• 2-Hydroxy-2-Methyl-Phenyl-Propane-1-One

IUPAC Name: 2-hydroxy-2-methyl-1-phenylpropan-1-one | CAS Registry Number: 7473-98-5
Synonyms: HMPP, 2-Hydroxy-2-methylpropiophenone, 405655_ALDRICH, EINECS 231-272-0, 1-Phenyl-2-hydroxy-2-methylpropan-1-one, NSC 401744, NSC401744, 1-Propanone, 2-hydroxy-2-methyl-1-phenyl-, 2-Hydroxy-2-methyl-1-phenyl-1-propanone, LS-123055, TL8005139, 126038-32-2, 71833-40-4, 75718-48-8

Molecular Formula:	C₁₀H₁₂O₂	Molecular Weight:	164.201080 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: XMLYCEVDHLAQEL-UHFFFAOYSA-N

• 4,6-Dihydroxy Pyrimidine

IUPAC Name: 4-hydroxy-1H-pyrimidin-6-one | CAS Registry Number: 1193-24-4
Synonyms: 4,6-Pyrimidinediol, 4,6-DIHYDROXYPYRIMIDINE, pyrimidine-4,6-diol, 6-Hydroxy-4(1H)-pyrimidinone, 4(1H)-Pyrimidinone, 6-hydroxy-, 4(3H)-Pyrimidinone, 6-hydroxy-, 6-Hydroxy-1H-pyrimidin-4-one, MLS000774924, D120405_ALDRICH, 4,6-Dihydroxypyrimidin [German], EINECS 214-772-3, NSC 22838, AIDS049431, AIDS-049431, NSC22838, LS-624, ZINC03860379, SMR000368133, ST5431220, TL8000516

Molecular Formula:	C₄H₄N₂O₂	Molecular Weight:	112.086760 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: DUFGYCAXVIUXIP-UHFFFAOYSA-N

• 4-Chloromethylphenylacetic acid

IUPAC Name: methyl 2-(4-chlorophenyl)acetate | CAS Registry Number: 52449-43-1
Synonyms: Methyl 4-chlorophenylacetate, Methyl (4-chlorophenyl)acetate, EINECS 257-927-0, CID104196, ZINC00398512, ST5406082, Benzeneacetic acid, 4-chloro-, methyl ester

Molecular Formula:	C₉H₉ClO₂	Molecular Weight:	184.619560 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: WWIYGBWRUXQDND-UHFFFAOYSA-N

• 5,6-Dimethoxy-1-Indanone

IUPAC Name: 5,6-dimethoxy-2,3-dihydroinden-1-one | CAS Registry Number: 2107-69-9
Synonyms: 5,6-Dimethoxy-1-indanone, 5,6-Dimethoxyindan-1-one, 147826_ALDRICH, NSC401450, CID75018, EINECS 218-287-8, ZINC00164394, NSC 401450, 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-, ST5308464, TL8001751, InChI=1/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H

Molecular Formula:	C₁₁H₁₂O₃	Molecular Weight:	192.211180 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: IHMQOBPGHZFGLC-UHFFFAOYSA-N

• 2-Amino-5-bromobenzonitrile

IUPAC Name: 2-amino-5-bromobenzonitrile | CAS Registry Number: 39263-32-6
Synonyms: 642827_ALDRICH, EINECS 254-387-8, SBB016926, ZINC00730504, D1099, TL80074009, AN-584/43264770

Molecular Formula:	C₇H₅BrN₂	Molecular Weight:	197.032000 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: OATYCBHROMXWJO-UHFFFAOYSA-N

• 2-Amino-3-Methyl Benzoic Acid

IUPAC Name: 2-amino-3-methylbenzoic acid | CAS Registry Number: 4389-45-1
Synonyms: 2-Amino-3-methylbenzoic acid, 3-Methylanthranilic acid, 3-methylanthranilate, 3-Methylanthranil acid, 2-Amino-3-methylbenzate, 3 -methylanthranilic acid, 3-Methyl-2-aminobenzoic acid, m-Toluic acid, 2-amino-, Benzoic acid, 2-amino-3-methyl-, A62205_ALDRICH, 2-AMINO-M-TOLUIC ACID, 08401_FLUKA, m-Toluic acid, 2-amino- (8CI), NSC16049, EINECS 224-505-2, CPD0-1490, NSC 16049, Benzoic acid, 2-amino-3-methyl- (9CI), ST5437295, TL8003074

Molecular Formula:	C₈H₉NO₂	Molecular Weight:	151.162560 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: WNAJXPYVTFYEST-UHFFFAOYSA-N

• 2-Methylbenzimidazole

IUPAC Name: 2-methyl-1H-benzimidazole | CAS Registry Number: 615-15-6
Synonyms: Benzimidazole, 2-methyl-, Methylbenzimidazole, 2-METHYLBENZIMIDAZOLE, 1H-Benzimidazole, 2-methyl-, Methyl-2-benzimidazole, 2-Methyl-1H-benzimidazole, 1H-Benzimidazole, methyl-, Acetamidine, N-N'-o-phenylene-, M29800_ALDRICH, 2-methyl-1H-benzo[d]imidazole, NSC 6500, 65840_FLUKA, EINECS 210-411-9, WLN: T56 BM DNJ C1, NSC6500, BRN 0112264, ZINC00164607, AI3-51528, LS-33044, ST5136079

Molecular Formula:	C₈H₈N₂	Molecular Weight:	132.162520 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: LDZYRENCLPUXAX-UHFFFAOYSA-N

• 3'-Amino-2'-hydroxyacetophenone

IUPAC Name: 1-(3-amino-2-hydroxyphenyl)ethanone | CAS Registry Number: 70977-72-9
Synonyms: D1176

Molecular Formula:	C₈H₉NO₂	Molecular Weight:	151.162560 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: NLLYXOVHEQVWJF-UHFFFAOYSA-N

• 2,4-Diamino-6-Chloro Pyrimidine

IUPAC Name: 6-chloropyrimidine-2,4-diamine | CAS Registry Number: 156-83-2
Synonyms: 4-Chloro-2,6-diaminopyrimidine, 6-Chloro-2,4-diaminopyrimidine, C33204_ALDRICH, 2,4-Diamino-6-chloropyrimidine, 2,6-Diamino-4-chloropyrimidine, 4-chloro-2,6-diamino pyrimidine, NSC8818, AIDS022726, 2,4-Pyrimidinediamine, 6-chloro-, AIDS-022726, EINECS 205-863-9, 2-amino-6-chloro-4-pyrimidinylamine, SBB004123, ZINC00967399, AI3-51949, C-3550, AE-861/30098081

Molecular Formula:	C₄H₅ClN₄	Molecular Weight:	144.562300 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: QJIUMVUZDYPQRT-UHFFFAOYSA-N

• 2,6-Dihydroxy Acetophenone

IUPAC Name: 1-(2,6-dihydroxyphenyl)ethanone | CAS Registry Number: 699-83-2
Synonyms: 2-Acetylresorcinol, 2',6'-Dihydroxyacetophenone, 2,6-Dihydroxyacetophenone, gamma-Resacetophenone, Resorcinol, 2-acetyl-, .gamma.-Resacetophenone, 1,3-Benzenediol, 2-acetyl-, D107808_ALDRICH, 1-(2,6-Dihydroxyphenyl)ethanone, 2-Acetyl-1,3-dihydroxybenzene, NSC615, 37468_FLUKA, NSC 615, Acetophenone, 2',6'-dihydroxy-, EINECS 211-833-6, ZINC00157768, Ethanone, 1-(2,6-dihydroxyphenyl)-, LS-3428, NCGC00166008-01, Acetophenone, 2',6'-dihydroxy- (8CI)

Molecular Formula:	C₈H₈O₃	Molecular Weight:	152.147320 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N

• 2-Methylsulphonyl-4,6-Dimethoxy Pyrimidine

IUPAC Name: 4,6-dimethoxy-2-methylsulfonylpyrimidine | CAS Registry Number: 113583-35-0
Synonyms: Maybridge1_008822, MLS000701367, 549878_ALDRICH, ZINC00365936, 4,6-dimethoxy-2-pyrimidinyl methyl sulfone, 4,6-Dimethoxy-2-methylsulfonylpyrimidine, SMR000229180, 4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine, ST5307490, AN-668/13681035, SR-01000641319-1

Molecular Formula:	C₇H₁₀N₂O₄S	Molecular Weight:	218.230300 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: ITDVJJVNAASTRS-UHFFFAOYSA-N

• 4-(tert-Butyl)benzyl Mercaptan

IUPAC Name: (4-tert-butylphenyl)methanethiol | CAS Registry Number: 49543-63-7
Synonyms: 4-tert-Butylbenzyl mercaptan, (4-tert-butylphenyl)methanethiol, 4-tert-Butyl-benzylmercaptan, 4-(tert-Butyl)benzyl mercaptan, SBB055206, ZINC04242216, ACMC-20amal, AC1MBVFT, p-tert-Butylbenzyl thiol, 4-tert-butyl benzyl mercaptan, 548715_ALDRICH, CTK3J1409, MolPort-000-152-537, [4-(tert-butyl)phenyl]methanethiol, AKOS000199987, AG-F-65813, [4-(tert-butyl)phenyl]methane-1-thiol, AC-10589, KB-71704, S759

Molecular Formula:	C₁₁H₁₆S	Molecular Weight:	180.309740 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: UIYKSYBJKIMANV-UHFFFAOYSA-N

• 2,2-DIMETHYLBENZO[1,3]DIOXOL-4-OL

IUPAC Name: 2,2-dimethyl-1,3-benzodioxol-4-ol | CAS Registry Number: 22961-82-6
Synonyms: Bendiocarb phenol, RCRA waste no. U364, 2,3-Isopropylidene dioxyphenol, MolPort-001-815-060, CID62765, 2,2-Dimethyl-1,3-benzodioxol-4-ol, 1,3-Benzodioxol-4-ol, 2,2-dimethyl, 1,3-Benzodioxol-4-ol, 2,2-dimethyl-, EE4009007, 2,2-Dimethyl-1,3-benzodioxol-4-ol [Danish], 2,2-Dimethyl-1,3-benzodioxol-4-ol [German], 2,2-Dimethyl-1,3-benzodioxole-4-ol [French], 2,2-Dimethyl-1,3-benzodioxool-4-ol [Dutch], 2,2-Dimetil-1,3-benzodioxol-4-ol [Spanish], 2,2-Dimetil-1,3-benzodiossol-4-olo [Italian], 2,2-Dimetil-1,3-benzodioxol-4-ol [Portuguese], 4-Ethenyl-2-(O-tolylimino)-3-(O-tolyl)oxazoline, 2-Methyl-N-[(2Z)-3-(2-methylphenyl)-4-vinyl-1,3-oxazolidin-2-ylidene]aniline, InChI=1/C9H10O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,10H,1-2H

Molecular Formula:	C₉H₁₀O₃	Molecular Weight:	166.173900 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: CSSWBRMYHJVCPZ-UHFFFAOYSA-N

• 2-((phenoxycarbonyl)amino)-4,6-dimethoxypyrimidine

IUPAC Name: phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate | CAS Registry Number: 89392-03-0
Synonyms: 4,6-Dimethoxy-2-(phenoxycarbonyl)aminopyrimidine, Phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate, 4,6-Dimethoxy-2-(phenoxycarbonylamino)-pyrimidine, PubChem21437, ACMC-20a0a4, SureCN1576702, CAR055, CTK3J7027, MolPort-002-317-270, ANW-51290, ZINC14989381, AKOS015852162, AG-A-27135, BD23022, RP29721, AK-36771, BR-36771, KB-13407, AM20050157, FT-0648901

Molecular Formula:	C₁₃H₁₃N₃O₄	Molecular Weight:	275.260020 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: MESPVSMSORHLAX-UHFFFAOYSA-N

• 2-Chloro-4-carboxy quinoline

IUPAC Name: 2-chloroquinoline-4-carboxylic acid | CAS Registry Number: 5467-57-2
Synonyms: Oprea1_333438, Oprea1_493520, MLS000713994, 2-chloroquinoline-4-carboxylic acid, NSC25654, 2-Chloro-quinoline-4-carboxylic acid, BB_SC-1927, 4-Quinolinecarboxylic acid, 2-chloro-, ALBB-006584, CID230582, BAS 04262001, SMR000273475, AG-690/12869160

Molecular Formula:	C₁₀H₆ClNO₂	Molecular Weight:	207.613140 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: ICNCOMYUODLTAI-UHFFFAOYSA-N

• 1-Bromo-3-Methyl-2-Butene

IUPAC Name: 1-bromo-3-methylbut-2-ene | CAS Registry Number: 870-63-3
Synonyms: Prenyl bromide, Dimethylallyl bromide, 2-Butene, 1-bromo-3-methyl-, 3,3-Dimethylallyl bromide, 1-Bromo-3-methyl-2-butene, 1-Bromo-3-methylbut-2-ene, 249904_ALDRICH, 274372_ALDRICH, .gamma.,.gamma.-Dimethylallyl bromide, NChemBio.2007.20-comp24, CID70092, EINECS 212-799-5

Molecular Formula:	C₅H₉Br	Molecular Weight:	149.028960 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: LOYZVRIHVZEDMW-UHFFFAOYSA-N

• 4-Amino-2,6-Dimethoxypyrimidine

IUPAC Name: 2,6-dimethoxypyrimidin-4-amine | CAS Registry Number: 3289-50-7
Synonyms: 4-Amino-2,6-dimethoxypyrimidine, 2,6-Dimethoxy-4-aminopyrimidine, 4-Pyrimidinamine, 2,6-dimethoxy-, 6-Amino-2,4-dimethoxypyrimidine, 375357_ALDRICH, 2,6-Dimethoxypyrimidin-4-amine, Pyrimidine, 4-amino-2,6-dimethoxy-, EINECS 221-946-2, NSC166290, SBB000120, ZINC00049152, NSC 166290, TL8005705

Molecular Formula:	C₆H₉N₃O₂	Molecular Weight:	155.154560 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: LNTJJKHTAZFVJJ-UHFFFAOYSA-N

• 5-Bromo-2-cyanopyridine

IUPAC Name: 5-bromopyridine-2-carbonitrile | CAS Registry Number: 97483-77-7
Synonyms: 5-Bromo-2-Cyanopyridine, 5-Bromo-2-pyridinecarbonitrile, TPC-PY037, 5-bromopyridine-2-carbonitrile, 641359_ALDRICH, ZINC00330869, CID817154, ST5408841, TL8006022, AC-907/25004485

Molecular Formula:	C₆H₃BrN₂	Molecular Weight:	183.005420 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: DMSHUVBQFSNBBL-UHFFFAOYSA-N

• 2-Phenyl Benzimidazole

IUPAC Name: 2-phenyl-1H-benzimidazole | CAS Registry Number: 716-79-0
Synonyms: Phenizidole, Phenzidol, Phenzidole, 2-Phenylbenzimidazole, Gainex, 2-Phenyl-1H-benzimidazole, 1H-Benzimidazole, 2-phenyl-, BENZIMIDAZOLE, 2-PHENYL-, P19809_ALDRICH, MLS000701325, 1-Phenylbenzimidazole Analog 6, EINECS 211-939-2, NSC 251956, BRN 0007087, NSC251956, ZINC00001932, LS-33121, SMR000526282, ST5112350, TL8005025

Molecular Formula:	C₁₃H₁₀N₂	Molecular Weight:	194.231900 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N

• 2-Chloro-6-trifluoromethylpyridine

IUPAC Name: 2-chloro-6-(trifluoromethyl)pyridine | CAS Registry Number: 39890-95-4
Synonyms: TPC-PY036, 684724_ALDRICH, ZINC00153257, 2-Chloro-6-trifluoromethyl-pyridine, BTB 09171, CID602334, 2-Chloro-6-(trifluoromethyl)pyridine, 6-Chloro-2-(trifluoromethyl)pyridine, TL8002878

Molecular Formula:	C₆H₃ClF₃N	Molecular Weight:	181.542930 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: ADVQMCQMDHBTHJ-UHFFFAOYSA-N

• 2-Isopropyl Thioxanthone

IUPAC Name: 2-propan-2-ylthioxanthen-9-one | CAS Registry Number: 5495-84-1
Synonyms: Quantacure itx, 2-Isopropylthioxanthone, 2-Isopropyl-thioxanthene-9-on, 34221_RIEDEL, 2-Isopropyl-9H-thioxanthen-9-one, EINECS 226-827-9, ZINC04018711, 9H-Thioxanthen-9-one, 2-(1-methylethyl)-, EU-0034846

Molecular Formula:	C₁₆H₁₄OS	Molecular Weight:	254.346760 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: KTALPKYXQZGAEG-UHFFFAOYSA-N

• 2-Chloro-5-Chloromethyl Pyridine

IUPAC Name: 2-chloro-5-(chloromethyl)pyridine | CAS Registry Number: 70258-18-3
Synonyms: 2-Chloro-5-(chloromethyl)pyridine, 2-Chloro-5-chloromethylpyridine, 516910_ALDRICH, SBB003948, ZINC00336169, Pyridine, 2-chloro-5-(chloromethyl)-, C180, TL8004956, AN-717/25052001, InChI=1/C6H5Cl2N/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3H

Molecular Formula:	C₆H₅Cl₂N	Molecular Weight:	162.016600 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: SKCNYHLTRZIINA-UHFFFAOYSA-N

• 2,3-Dichloro-5-(Trifluoromethyl)Pyridine

IUPAC Name: 2,3-dichloro-5-(trifluoromethyl)pyridine | CAS Registry Number: 69045-84-7
Synonyms: 366145_ALDRICH, ZINC00499394, 2,3-Dichloro-5-(trifluoromethyl)pyridine, CID112234, SBB006729, 2,3-Dichloro-5-trifluoromethylpyridine, D277, TL8004835, Pyridine, 2,3-dichloro-5-(trifluoromethyl)-

Molecular Formula:	C₆H₂Cl₂F₃N	Molecular Weight:	215.987990 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: ABNQGNFVSFKJGI-UHFFFAOYSA-N

• 2,3,5-Trichloropyridine

IUPAC Name: 2,3,5-trichloropyridine | CAS Registry Number: 16063-70-0
Synonyms: 2,3,5-TRICHLOROPYRIDINE, Pyridine, 2,3,5-trichloro-, ZERO/001504, 384275_ALDRICH, TPC-I005, CID27666, BRN 0119384, ZINC00084933, T250, LS-132112, EU-0067746, 5-20-05-00420 (Beilstein Handbook Reference), AF-834/25001439, InChI=1/C5H2Cl3N/c6-3-1-4(7)5(8)9-2-3/h1-2

Molecular Formula:	C₅H₂Cl₃N	Molecular Weight:	182.435080 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: CNLIIAKAAMFCJG-UHFFFAOYSA-N

• 4-Amino-3,5-dichloro-2,6-difluoropyridine

IUPAC Name: 3,5-dichloro-2,6-difluoropyridin-4-amine | CAS Registry Number: 2840-00-8
Synonyms: ZINC01840989, CID76089, EINECS 220-630-1, SBB000376, 3,5-Dichloro-2,6-difluoropyridin-4-amine, 4-Pyridinamine, 3,5-dichloro-2,6-difluoro-

Molecular Formula:	C₅H₂Cl₂F₂N₂	Molecular Weight:	198.985586 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: BEGINUFBBRTGBH-UHFFFAOYSA-N

• 5-Chloro-2,3-difluoropyridine

IUPAC Name: 5-chloro-2,3-difluoropyridine | CAS Registry Number: 89402-43-7
Synonyms: 2,3-Difluoro-5-chloropyridine, TPC-I006, ZINC02525803, CID2783248, C157, TL8005762, 3S106476, 3S210971

Molecular Formula:	C₅H₂ClF₂N	Molecular Weight:	149.525886 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: PERMDYZFNQIKBL-UHFFFAOYSA-N

• 1-Tert-Butyl-2-(4-Chlorobenzyl)-2-(1,2,4-Triazol-1-Yl)-Ethanol

IUPAC Name: (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol; (3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol | CAS Registry Number: 76738-62-0
Synonyms: Paclobutrazol, Friazole, Clipper, Trimmit, Cultar, Parlay, Bonzi, Duo Xiao Zuo, Clipper 50WP, Caswell No. 628C, ICI-PP 333, Paclobutrazol [ANSI:BSI:ISO], EINECS 266-325-7, PP 333, EPA Pesticide Chemical Code 125601, LS-155977, alpha-tert-Butyl-beta-((4-chlorophenyl)methyl)-1H-triazol-1-ethanol, (2RS,3RS)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol, (2RS,3RS)-1-(4-Chlorophenyl)-4,4-dimethyl-2-1,2,4-triazol-1-yl pentan-3-ol, beta-((4-Chlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol

Molecular Formula:	C₃₀H₄₀Cl₂N₆O₂	Molecular Weight:	587.583600 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: GHGCUYKTGPFCTK-LZOIJMLOSA-N

• 5-Fluorouracil

IUPAC Name: 5-fluoro-1H-pyrimidine-2,4-dione | CAS Registry Number: 51-21-8
Synonyms: fluorouracil, Fluoroplex, Adrucil, Efudex, Fluoroblastin, Kecimeton, Carzonal, Fluracil, Timazin, Arumel, Efudix, Fluril, Phthoruracil, Fluracilum, Queroplex, Carac, Ulup, Fluro Uracil, Fluorouracilum, Fluroblastin

Molecular Formula:	C₄H₃FN₂O₂	Molecular Weight:	130.077223 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N