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1 [2]

• Triadimenol

IUPAC Name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol | CAS Registry Number: 55219-65-3
Synonyms: Baytan, TRIADIMENOL, Bayfidan, Spinnaker, Triaphol, Triafol, Summit, Tridan Fungicide, Bayfrdan EW, Baytoan, Baytan 15, Caswell No. 074A, Baytan TF 3479B, Triadimenol [BSI:ISO], PS1064_SUPELCO, BAY KWG 0519, Oprea1_784171, MLS000038204, 46138_RIEDEL, KWG 0519

Molecular Formula:	C₁₄H₁₈ClN₃O₂	Molecular Weight:	295.764620 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: BAZVSMNPJJMILC-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

• Valsartan

IUPAC Name: (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid | CAS Registry Number: 137862-53-4
Synonyms: valsartan, Diovan, Exforge, Mixture Name, Diovan Hct, Diovan (TN), Valsartan [USAN:INN], Spectrum_001796, Spectrum2_001120, Spectrum3_001831, Spectrum4_000749, Spectrum5_001582, BSPBio_003501, KBioGR_001078, KBioSS_002289, MLS000759423, MLS001424088, Valsartan (JAN/USAN/INN), SPECTRUM1505209, SPBio_001260

Molecular Formula:	C₂₄H₂₉N₅O₃	Molecular Weight:	435.518760 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N

• Ziprasidone HCl

IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one hydrate hydrochloride | CAS Registry Number: 138982-67-9
Synonyms: Geodon, Ziprasidone, Zeldox, Ziprasidone hydrochloride, Ziprasidone mesylate, Geodon (TN), C21H21ClN4OS.HCl, Ziprasidone hydrochloride [USAN], Ziprasidone hydrochloride monohydrate, Ziprasidone hydrochloride (USAN), ZIPRASIDONE HYDROCHLORIDE HYDRATE, ziprasidone hydrochloride, monohydrate, Ziprasidone hydrochloride hydrate (JAN), CP 88,059-1, CP-88059, LS-173039, CP-88059-01, CP 88-059-01, D01939, 2H-Indol-2-one, 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-, monohydrochloride, monohydrate

Molecular Formula:	C₂₁H₂₄Cl₂N₄O₂S	Molecular Weight:	467.411860 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: ZCBZSCBNOOIHFP-UHFFFAOYSA-N

• 1,2,4 Triazole

IUPAC Name: 1H-1,2,4-triazole | CAS Registry Number: 288-88-0
Synonyms: s-Triazole, 1H-1,2,4-Triazole, 1,2,4-TRIAZOLE, 4H-1,2,4-triazole, 1H-1.2.4-Triazole, MET1075A_SUPELCO, T46108_ALDRICH, 4H-1,2,4-Triazole (VAN), C2H3N3, CHEBI:35550, CHEBI:46077, EINECS 206-022-9, NSC 83128, AIDS023082, AIDS-023082, NSC83128, ZINC04897205, AI3-51031, DB03594, LS-155746

Molecular Formula:	C₂H₃N₃	Molecular Weight:	69.065320 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N

• 2-2Diethoxy-N-Ndimethylethylamine

IUPAC Name: 2,2-diethoxy-N,N-diethylethanamine | CAS Registry Number: 3616-57-7
Synonyms: NSC62128, 2,2-Diethoxyethyl(diethyl)amine, CID77164, EINECS 222-801-6, Diethylaminoacetaldehyde diethyl acetal, Ethanamine, 2,2-diethoxy-N,N-diethyl-

Molecular Formula:	C₁₀H₂₃NO₂	Molecular Weight:	189.295120 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: HNFUIXOBWCFVAJ-UHFFFAOYSA-N

• 2,4-Diaminotoluene

IUPAC Name: 4-methylbenzene-1,3-diamine | CAS Registry Number: 95-80-7
Synonyms: Toluenediamine, Developer mtd, m-Toluenediamine, Fouramine, Fourrine M, m-Tolylenediamine, 2,4-Toluenediamine, Benzofur MT, Developer DBJ, Eucanine GB, Pelagol J, Tertral G, Pelagol Grey J, Developer MT-CF, Zogen developer H, Brown for Fur T, 2,4-Toluene diamine, Developer B, Developer T, Fouramine J

Molecular Formula:	C₇H₁₀N₂	Molecular Weight:	122.167700 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: VOZKAJLKRJDJLL-UHFFFAOYSA-N

• 2-Amino-1,3,4-thiadiazole

IUPAC Name: 1,3,4-thiadiazol-2-amine | CAS Registry Number: 4005-51-0
Synonyms: Aminothiadiazole, Aminothiadazole, 2-Aminothiadiazole, ATDA, 1,3,4-Thiadiazol-2-amine, ADTA, A-TDA, 1,3,4-Thiadiazole, 2-amino, NCIMech_000679, NSC4728, C2H3N3S, FDA 0084, NSC 4728, TF 128, 1,3,4-Thiadiazole-2-ylamine, 258881_ALDRICH, 2-Amino-1-thia-3,4-diazole, NSC-4728, EINECS 223-657-7, 1,3,4-THIADIAZOLE, 2-AMINO-

Molecular Formula:	C₂H₃N₃S	Molecular Weight:	101.130320 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: QUKGLNCXGVWCJX-UHFFFAOYSA-N

• 4,4-Dimethyl-3-oxopentanenitrile

IUPAC Name: 4,4-dimethyl-3-oxopentanenitrile | CAS Registry Number: 59997-51-2
Synonyms: Pivaloylacetonitrile, 4,4-Dimethyl-3-oxovaleronitrile, 262382_ALDRICH, EINECS 262-017-1, Valeronitrile, 4,4-dimethyl-3-oxo-, Pentanenitrile, 4,4-dimethyl-3-oxo-, SBB008437, ZINC00159361, FR-2053, TL806194, LS-101738, InChI=1/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H

Molecular Formula:	C₇H₁₁NO	Molecular Weight:	125.168340 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: MXZMACXOMZKYHJ-UHFFFAOYSA-N

• (4,4-Diethoxy-butyl)-dimethyl-amine

IUPAC Name: 4,4-diethoxy-N,N-dimethylbutan-1-amine | CAS Registry Number: 1116-77-4
Synonyms: 4,4-Diethoxy-N,N-dimethyl-1-butanamine, 4,4-Diethoxy-N,N-dimethylbutylamine, 4,4-diethoxy-N,N-dimethylbutan-1-amine, N,N-Dimethyl-4-aminobutanal diethyl acetal, 4-(Dimethylamino)butyraldehyde Diethyl Acetal, 4-(N,N-Dimethylamino)Butanal Diethyl Acetal, PubChem20793, 4-Dimethylaminobutyraldehyde diethylacetal, AC1LC3BP, ACMC-1C8HB, AGN-PC-0D2XPV, KSC174M6H, 647055_ALDRICH, Jsp000876, CTK0H4663, MolPort-003-938-228, ACT04416, 4,4-Diethoxy-N,N-dimethylbutanamine, 4-Dimethylaminobutanal diethyl acetal, ANW-16306

Molecular Formula:	C₁₀H₂₃NO₂	Molecular Weight:	189.295120 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: QKXMWBLNSPNBEY-UHFFFAOYSA-N

• 4-Amino-1-methyl-3-n-propyl-1H-pyrazole-5-carboxamide

IUPAC Name: 4-amino-2-methyl-5-propylpyrazole-3-carboxamide | CAS Registry Number: 139756-02-8
Synonyms: 4-amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide, 4-Amino-1-methyl-3-n-propyl-5-pyrazolecarboxamide, 4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide, AG-D-80053, 4-AMINO-1-METHYL-3-PROPYL-5-PYRAZOLECARBOXAMIDE, 4-Amino-2-methyl-5-propyl-2H-pyrazole-3-carboxylic acid amide, 4-Amino-1-methyl-3-N-propyprzole-5-carboxamide, 4-amino-2-methyl-5-propylpyrazole-3-carboxamide, 4-amino-1-methyl-3-n-propylpyrazole-5-carboxamide, 1H-Pyrazole-5-carboxamide,4-amino-1-methyl-3-propyl-, SureCN617, AC1MO4IN, ACMC-1C29W, Oprea1_583437, 535745_ALDRICH, PYR013, Jsp002375, CHEBI:59006, CTK4C1932, MolPort-000-150-117

Molecular Formula:	C₈H₁₄N₄O	Molecular Weight:	182.222960 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: PZMXDLWWQHYXGY-UHFFFAOYSA-N

• 2-Hydroxy Quinoline

IUPAC Name: 1H-quinolin-2-one | CAS Registry Number: 59-31-4
Synonyms: Carbostyril, 2-Quinolinol, 2-Hydroxyquinoline, 2(1H)-Quinolinone, alpha-Quinolone, 2-Quinolone, Quinolin-2-ol, Quinolinol, Quinolin-2(1H)-one, 2-Quinolinone, 2(1H)-Quinolone, 2-Chinolinol, quinolin-2-one, .alpha.-Quinolone, alpha-Hydroxyquinoline, o-Aminocinnamic acid lactam, Carbostyril (VAN), 2-OXOQUINOLINE, 1H-quinolin-2-one, HYDROXYQUINOLINE

Molecular Formula:	C₉H₇NO	Molecular Weight:	145.157980 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N

• 1-H 1,2,4-Ltriazole Sodium Salt

IUPAC Name: sodium 2,4-diaza-5-azanidacyclopenta-1,3-diene | CAS Registry Number: 41253-21-8
Synonyms: 1,2,4-Triazole sodium salt, Sodium-1,2-4-triazolide, Sodium 1H-1,2,4-triazolate, Sodium 1H-1,2,4-triazolide, 1,2,4-Triazole, sodium salt, MLS001335997, MLS001335998, 1,2,4-Triazole sodium derivative, 197645_ALDRICH, sodium 1,2,4-triazol-1-ide, 1H-1,2,4-Triazole, sodium salt, EINECS 255-280-9, NCGC00090960-01, SMR000857331, LS-195501, TL8006523, 1H-1,2,4-Triazole, sodium salt (1:1), 117547-14-5

Molecular Formula:	C₂H₂N₃Na	Molecular Weight:	91.047150 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: NVMNEWNGLGACBB-UHFFFAOYSA-N

• 2-Amino-5-Nitrothiazole

IUPAC Name: 5-nitro-1,3-thiazol-2-amine | CAS Registry Number: 121-66-4
Synonyms: Entramin, Enheptin, Enheptin-T, Amnizol soluble, Nitramin IDO, Aminonitrothiazole, Aminzol soluble, Enheptin premix, Enheptin T, Enheptyne, Nitromin ido, Enheptin (VAN), 2-AMINO-5-NITROTHIAZOLE, Aminonitrothiazolum, 2-Thiazolamine, 5-nitro-, Thiazole, 2-amino-5-nitro-, 5-Nitro-2-thiazolylamine, 5-Nitro-2-thiazolamine, 5-Nitro-2-aminothiazole, NSC4

Molecular Formula:	C₃H₃N₃O₂S	Molecular Weight:	145.139820 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: MIHADVKEHAFNPG-UHFFFAOYSA-N

• 6-Chlorooxindole

IUPAC Name: 6-chloro-1,3-dihydroindol-2-one | CAS Registry Number: 56341-37-8
Synonyms: 636215_ALDRICH, ZINC00157269, CID736344, 6-Chloro-1,3-dihydro-2H-indol-2-one, TL806138, ST5407077, C-5242

Molecular Formula:	C₈H₆ClNO	Molecular Weight:	167.592340 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: CENVPIZOTHULGJ-UHFFFAOYSA-N

• 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone

IUPAC Name: 1-(4-chlorophenyl)-4,4-dimethylpentan-3-one | CAS Registry Number: 66346-01-8
Synonyms: HWG 1608-Alkylketon, ZINC02562558, CID94617, 3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-, LS-101927, TL8004699, 1-(4-chlorophenyl)-4,4-dimethylpentan-3-one, T5379927

Molecular Formula:	C₁₃H₁₇ClO	Molecular Weight:	224.726480 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: ILQGIJDYSLHIOX-UHFFFAOYSA-N

• 4-(N,N-Dimethylamino)butanal dimethyl acetal

IUPAC Name: 4,4-dimethoxy-N,N-dimethylbutan-1-amine | CAS Registry Number: 19718-92-4
Synonyms: 4-(Dimethylamino)butyraldehyde Dimethyl Acetal, (4,4-Dimethoxy-butyl)-dimethyl-amin, AG-E-43933, 4,4-dimethoxy-N,N-dimethylbutan-1-amine, 4-(N,N-Dimethylamino)butanaldimethylacetal, 4-(DIMETHYLAMINO)BUTANAL DIMETHYL ACETAL, zlchem 458, ACMC-1B47V, ZLC0321, MolPort-003-986-569, ACT04354, ANW-23742, 4,4-Dimethoxy-N,N-dimethylbutylamine, (4,4-Dimethoxy-butyl)-dimethyl-amine, AKOS006344719, AC-2018, AK-81530, n,n-dimethyl-4,4-dimethoxy-1-butanamine, 4-dimethylamino butyaldehyde dimethylacetal, 4-dimethylaminobutyaldehyde dimethyl acetal

Molecular Formula:	C₈H₁₉NO₂	Molecular Weight:	161.241960 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: WDZKKBDOGYBYBG-UHFFFAOYSA-N

• 3-(1-Piperazinyl)-1,2-benzisothiazole

IUPAC Name: 3-piperazin-1-yl-1,2-benzothiazole | CAS Registry Number: 87691-87-0
Synonyms: 3-(piperazin-1-yl)benzo[d]isothiazole, 3-Piperazin-1-yl-benzo[d]isothiazole, 3-(piperazin-1-yl)-1,2-benzothiazole, 3-Piperazinyl-1,2-benzisothiazole, 4-(1,2-BENZISOTHIAZOL-3-YL)-1-PIPERAZINE, 3-PIPERAZIN-1-YL-1,2-BENZISOTHIAZOLE, 3-piperazinylbenzo[d]isothiazole, 3-Piperazin-1-yl-benzo(d)isothiazole, 3-(Piperazin-1-yl)benzo(d)isothiazole, ZERO/005869, BITP, ACMC-209qpf, SureCN250876, AC1MCL06, CHEMBL1154, UNII-59D8RAT1F9, KSC447S9J, CTK3E7994, N-(3-Benzisothiazolyl)piperazine, 3-PIPERAZINOBENZISOTHIAZOLE

Molecular Formula:	C₁₁H₁₃N₃S	Molecular Weight:	219.306020 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: KRDOFMHJLWKXIU-UHFFFAOYSA-N

• 1-(4-Chlorophenyl)cyclobutanecarbonitrile

IUPAC Name: 1-(4-chlorophenyl)cyclobutane-1-carbonitrile | CAS Registry Number: 28049-61-8
Synonyms: 160008_ALDRICH, NSC154613, CID98621, EINECS 248-799-7, ZINC00388379, ST5405608, 1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile

Molecular Formula:	C₁₁H₁₀ClN	Molecular Weight:	191.656800 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: XQONXPWVIZZJIL-UHFFFAOYSA-N

• 3-Chlorobenzisothiazole

IUPAC Name: 3-chloro-1,2-benzothiazole | CAS Registry Number: 7716-66-7
Synonyms: 3-Chloro-1,2-benzisothiazole, 1,2-Benzisothiazole, 3-chloro-, ZINC02380704, CID598190, ST5408344, TL8005303, AA-516/25012032

Molecular Formula:	C₇H₄ClNS	Molecular Weight:	169.631360 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: BCPVKLRBQLRWDQ-UHFFFAOYSA-N

• 5-Chloroethyl-6-chloro-1,3-dihydro-1H-indol-2-one

IUPAC Name: 6-chloro-5-(2-chloroethyl)-1,3-dihydroindol-2-one | CAS Registry Number: 118289-55-7
Synonyms: 6-Chloro-5-(2-chloroethyl)indolin-2-one, 5-Chloroethyl-6-chloro-1,3-dihydro-2H-indole-2-one, 6-Chloro-5-(2-chloroethyl)oxindole, 6-chloro-5-(2-chloroethyl)-1,3-dihydro-2h-indol-2-one, 5-(2-Chloroethyl)-6-chlorooxindole, 6-Chloro-5-(2-chloroethyl)-2-indolinone, 6-CHLORO-5-(2-CHLOROETHYL)-1,3-DIHYDRO-2H-INDOLE-2-ONE, 2H-INDOL-2-ONE, 6-CHLORO-5-(2-CHLOROETHYL)-1,3-DIHYDRO-, PubChem9372, ACMC-1BYOA, SureCN623364, KSC498E5F, CTK3J8252, MolPort-003-845-770, ANW-45724, SBB070839, STL373352, ZINC02524898, AKOS015889238, AB14169

Molecular Formula:	C₁₀H₉Cl₂NO	Molecular Weight:	230.090560 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: ZTQQXEPZEYIVDK-UHFFFAOYSA-N

• 5-Chloroacetyl-6-chlorooxindole

IUPAC Name: 6-chloro-5-(2-chloroacetyl)-1,3-dihydroindol-2-one | CAS Registry Number: 118307-04-3
Synonyms: ZINC02527714, BB_SC-4651, CID3730946, TL8000502, 5-chloroacetyl-6-chloro-1,3-dihydro-1H-indole-2-one.

Molecular Formula:	C₁₀H₇Cl₂NO₂	Molecular Weight:	244.074080 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: LWWVMDRRHHCTMZ-UHFFFAOYSA-N

• 3-Amino-3-methylbutyne

IUPAC Name: 2-methylbut-3-yn-2-amine | CAS Registry Number: 2978-58-7
Synonyms: 3-Amino-3-methyl-1-butyne, 1,1-Dimethylpropynylamine, 3-Butyn-2-amine, 2-methyl-, 1,1-Dimethylpropargylamine, 2-Methyl-3-butyn-2-amine, 1,1-Dimethylprop-3-ynylamine, ZERO/000567, EINECS 221-029-7, CID76319, FS001800, LS-47464, 30-D-11, 2-Propynylamine, 1,1-dimethyl- (6CI,7CI,8CI)

Molecular Formula:	C₅H₉N	Molecular Weight:	83.131660 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: VUGCBIWQHSRQBZ-UHFFFAOYSA-N

• 2-Amino-5-Methyl Benzothiazole

IUPAC Name: 5-methyl-1,3-benzothiazol-2-amine | CAS Registry Number: 14779-17-0
Synonyms: 2-Amino-5-methylbenzothiazole, 5-Methyl-2-aminobenzothiazole, 2-Benzothiazolamine, 5-methyl-, NSC 45346, BENZOTHIAZOLE, 2-AMINO-5-METHYL-, WLN: T56 BN DSJ CZ G1, CID26889, NSC44453, NSC45346, BRN 0122353, STK281617, 2-Benzothiazolamine, 5-methyl- (9CI), LS-40679, 4-27-00-04908 (Beilstein Handbook Reference)

Molecular Formula:	C₈H₈N₂S	Molecular Weight:	164.227520 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: MELAGXOBBSTJPI-UHFFFAOYSA-N

• 3,5-Dichloro Benzoyl Chloride

IUPAC Name: 3,5-dichlorobenzoyl chloride | CAS Registry Number: 2905-62-6
Synonyms: 3,5-Dichlorobenzoyl chloride, Benzoyl chloride, 3,5-dichloro-, 296287_ALDRICH, EINECS 220-813-6, ZINC02166928, CID76191, RH-24,299, NCGC00164131-01, LS-42602, SB 01888, InChI=1/C7H3Cl3O/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3

Molecular Formula:	C₇H₃Cl₃O	Molecular Weight:	209.457120 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: GGHLXLVPNZMBQR-UHFFFAOYSA-N

• 4-(N,N-dimethylamino)butanal dimethyl acetal

IUPAC Name: 1,1-dimethoxy-N,N-dimethylbutan-1-amine | CAS Registry Number: 64277-22-1
Synonyms: 1,1-DIMETHOXY-N,N-DIMETHYL-1-BUTANAMINE, ACMC-1C3GV, AGN-PC-00KRIT, KSC494O7N, CTK3J4776, AG-G-41100, 1-Butanamine, 1,1-dimethoxy-N,N-dimethyl-, FT-0637888

Molecular Formula:	C₈H₁₉NO₂	Molecular Weight:	161.241960 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: DNPQBYAXYLQWCQ-UHFFFAOYSA-N

• 2,2'-Dithiosalicylic Acid

IUPAC Name: 2-(2-carboxyphenyl)disulfanylbenzoic acid | CAS Registry Number: 119-80-2
Synonyms: Dithiosalicylic acid, 2,2'-Dithiodibenzoic acid, Bis(2-carboxyphenyl) disulfide, 2-Carboxyphenyl disulfide, Bis(o-carboxylphenyl) disulfide, Disulfide benzamide analog, Benzoic acid, 2,2'-dithiobis-, Bis(o-carboxyphenyl) disulfide, 2,2'-Dithiodi(benzoic acid), 2,2'-Dithiosalicylic acid, NSC213, 2,2'-Dithiobis(benzoic acid), MLS001216615, NSC 213, NSC5346, 2,2'-Dithiobis[benzoic acid], 389285_ALDRICH, NSC 5346, 43761_FLUKA, BENZOIC ACID, 2,2'-DITHIODI-

Molecular Formula:	C₁₄H₁₀O₄S₂	Molecular Weight:	306.356800 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: LBEMXJWGHIEXRA-UHFFFAOYSA-N

• 2,4,6-Trichlorophenol

IUPAC Name: 2,4,6-trichlorophenol | CAS Registry Number: 88-06-2
Synonyms: Phenachlor, Dowicide 2S, Phenaclor, 2,4,6-TRICHLOROPHENOL, OMAL, Dowcide 2S, Phenol, 2,4,6-trichloro-, 2,4,6-Trichlorfenol, RCRA waste no. U231, RCRA waste number U231, 1,3,5-Trichlorophenol, PS10_SUPELCO, 2,4,6-:trichlorophenol, CCRIS 605, WLN: QR BG DG FG, Trichlorophenol, 2,4,6-, NCI-C02904, 2,4,6-Trichlorfenol [Czech], T55301_ALDRICH, HSDB 4013

Molecular Formula:	C₆H₃Cl₃O	Molecular Weight:	197.446420 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N

• 4-Chlorophenol

IUPAC Name: 4-chlorophenol | CAS Registry Number: 106-48-9
Synonyms: p-Chlorophenol, parachlorophenol, 4-CHLOROPHENOL, Phenol, 4-chloro-, 4-Monochlorophenol, 4-Hydroxychlorobenzene, Phenol, p-chloro-, p-Chlorfenol, 3-Chlorophenol, p-Chlorophenic acid, Applied 3-78, p-Chlorfenol [Czech], para-monochlorophenol, Spectrum_000939, 4-Chlorophenol solution, Parachlorophenol [USP], 4-Chloro-1-hydroxybenzene, C6H5ClO, Spectrum2_000968, Spectrum3_000539

Molecular Formula:	C₆H₅ClO	Molecular Weight:	128.556300 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N

• 3-Methyl-4-Nitroiminoperhydro 1,3,5 Oxadiazine

IUPAC Name: N-(3-methyl-2,6-dihydro-1,3,5-oxadiazin-4-yl)nitramide | CAS Registry Number: 153719-38-1
Synonyms: 3,6-Dihydro-3-methyl-N-nitro-2H-1,3,5-oxadiazin-4-amine, N-(3-methyl-1,3,5-oxadiazinan-4-ylidene)nitramide, N-(3-Methyl-3,6-dihydro-2H-1,3,5-oxadiazin-4-yl)nitramide, 3-methyl-4-nitroiminoperhydro-1,3,5-oxadiazine, PubChem21001, SureCN422028, SureCN424752, SureCN424753, SureCN10060050, MolPort-003-986-145, MolPort-005-940-502, ANW-45341, AKOS006278663, AKOS015902837, AC-5026, AK-88716, TL806247, ST51054141, 3-Methyl-4-nitroiminoperhydro-1,3,5-oxadiazin, I14-2003

Molecular Formula:	C₄H₈N₄O₃	Molecular Weight:	160.131320 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: GAYLOVDFGKQKCJ-UHFFFAOYSA-N

• 3-Piperazinobenzisothiazole

IUPAC Name: 3-piperazin-1-yl-1,2-benzothiazole;hydrochloride | CAS Registry Number: 144010-02-6
Synonyms: 3-Piperazinobenzisothiazole hydrochloride, 87691-88-1, 3-Piperazinyl-1,2-Benzisothiazole Hydrochloride, CHEMBL1204336, 1,2-Benzisothiazole,3-(1-piperazinyl),hydrochloride, 3-(Piperazin-1-yl)benzo[d]isothiazole hydrochloride, 3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride, 3-(1-piperazinyl)-1,2-Benzisothiazole hydrochloride, AGN-PC-00ASXZ, SureCN1737330, UNII-OSY1987N5V, MLS000718830, Ziprasidone related compound A, Jsp002576, CTK7D1714, MolPort-000-002-436, ACN-S003747, ACT02169, ANW-51377, AKOS015849232

Molecular Formula:	C₁₁H₁₄ClN₃S	Molecular Weight:	255.766960 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: DOQLJTKEUIJSKK-UHFFFAOYSA-N

• 2-Chlorophenol

IUPAC Name: 2-chlorophenol | CAS Registry Number: 95-57-8
Synonyms: o-Chlorophenol, 2-CHLOROPHENOL, Phenol, 2-chloro-, Phenol, o-chloro-, Chlorophenols, Septi-Kleen, Phenol, chloro-, o-Chlorphenol, o-Chlorophenic acid, 2-Hydroxychlorobenzene, o-monochlorophenol, ortho-chlorophenol, Pine-O Disinfectant, 1wbo, Chlorophenols, solid, CHLOROPHENOL, Chlorophenols, liquid, 2-Chloro-1-hydroxybenzene, Caswell No. 203, p-Chlorfenol [Czech]

Molecular Formula:	C₆H₅ClO	Molecular Weight:	128.556300 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: ISPYQTSUDJAMAB-UHFFFAOYSA-N

• 2,4-Dichlorophenol

IUPAC Name: 2,4-dichlorophenol | CAS Registry Number: 120-83-2
Synonyms: 2,4-DICHLOROPHENOL, 4,6-Dichlorophenol, Phenol, 2,4-dichloro-, Isobac, Ambap1462, Dichlorophenol, 2,4-, RCRA waste no. U081, 2,4-Dichlorohydroxybenzene, RCRA waste number U081, 24-DICHLOROPHENOL, 1-Hydroxy-2,4-dichlorobenzene, C6H4Cl2O, WLN: QR BG DG, 2,4-dichlorophenol sodium, CCRIS 657, 2,4-DCP, NCI-C55345, 2,4-dichlorophenol potassium, HSDB 1139, 48528_SUPELCO

Molecular Formula:	C₆H₄Cl₂O	Molecular Weight:	163.001360 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N

• 2-Aminothiazole

IUPAC Name: 1,3-thiazol-2-amine | CAS Registry Number: 96-50-4
Synonyms: aminothiazole, 2-Thiazolamine, Abadole, Basedol, Abadol, 2-AMINOTHIAZOLE, 2-Thiazylamine, 2-Thiazolylamine, 2-Aminothiazol, Thiazole, 2-amino-, 4-Thiazolin-2-onimine, Aminothiazole [INN], Aminotiazolo [DCIT], sFtHLPDISNmLp@, 1,3-Thiazol-2-amine, Aminothiazole (INN), Spectrum_000085, Aminothiazol [INN-French], Aminotiazol [INN-Spanish], Aminothiazolum [INN-Latin]

Molecular Formula:	C₃H₄N₂S	Molecular Weight:	100.142260 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: RAIPHJJURHTUIC-UHFFFAOYSA-N

• 2-Chloroacetamide

IUPAC Name: 2-chloroacetamide | CAS Registry Number: 79-07-2
Synonyms: Chloroacetamide, Microcide, Acetamide, 2-chloro-, Mergal AF, 2-Chloroethanamide, Chloracetamid, CHLORACETAMIDE, 2-Chloracetamide, .alpha.-Chloroacetamide, alpha-Chloracetamide, sJYHCaDIKTp@, Chloracetamid [German], USAF DO-29, WLN: ZV1G, C0267_SIGMA, ACETIC ACID,CHLORO,AMIDE, 22790_FLUKA, EINECS 201-174-2, HSDB 7449, NSC8408

Molecular Formula:	C₂H₄ClNO	Molecular Weight:	93.512260 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: VXIVSQZSERGHQP-UHFFFAOYSA-N

• 2-Amino-4-Methylthiazole

IUPAC Name: 4-methyl-1,3-thiazol-2-amine | CAS Registry Number: 1603-91-4
Synonyms: Normotiroide, 2-Amino-4-methylthiazole, 2-Thiazolamine, 4-methyl-, Thiazole, 2-amino-4-methyl-, 4-Methyl-2-aminothiazole, 4-Methyl-2-thiazolylamine, 4-Methylthiazol-2-ylamine, 4-METHYL-2-THIAZOLAMINE, A66006_ALDRICH, MLS000069416, 4-Methyl-1,3-thiazol-2-amine, NSC40462, EINECS 216-505-6, 2-AMINO-4-METHYLTHIAZOLE HCl, SBB004307, ZINC01508691, SMR000059048, AI3-61054, TL8001217, 24T

Molecular Formula:	C₄H₆N₂S	Molecular Weight:	114.168840 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: OUQMXTJYCAJLGO-UHFFFAOYSA-N

• 2-Amino-5-Methylthiazole

IUPAC Name: 5-methyl-1,3-thiazol-2-amine | CAS Registry Number: 7305-71-7
Synonyms: 2-Amino-5-methylthiazole, Thiazole, 2-amino-5-methyl-, 2-Thiazolamine, 5-methyl-, 380563_ALDRICH, NSC523150, STK320523, TL8005084, InChI=1/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6, 25T

Molecular Formula:	C₄H₆N₂S	Molecular Weight:	114.168840 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: GUABFMPMKJGSBQ-UHFFFAOYSA-N

• 4-Hydroxy-3,5-diiodobenzonitrile

IUPAC Name: 4-hydroxy-3,5-diiodobenzonitrile | CAS Registry Number: 1689-83-4
Synonyms: Actril, Ioxynil, Actrilawn, Cipotril, Trevespan, Bentrol, Certrol, Joxynil, Totril, Iotox, Loxynil [German], BANTROL, Ioxynil [BSI:ISO], Caswell No. 353A, ioxynil, sodium salt, 2,6-Diiodo-4-cyanophenol, 4-Cyano-2,6-diiodophenol, 3,5-Diiodo-4-hydroxybenzonitrile, Benzonitrile, 4-hydroxy-3,5-diiodo-, HSDB 1584

Molecular Formula:	C₇H₃I₂NO	Molecular Weight:	370.913760 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: NRXQIUSYPAHGNM-UHFFFAOYSA-N

• 5-Methylisoxazole-4-carboxylic acid

IUPAC Name: 5-methyl-1,2-oxazole-4-carboxylic acid | CAS Registry Number: 42831-50-5
Synonyms: 633771_ALDRICH, ALBB-005390, SBB005909, M2622G1, TL8003034

Molecular Formula:	C₅H₅NO₃	Molecular Weight:	127.098100 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: VQBXUKGMJCPBMF-UHFFFAOYSA-N

• 4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline

IUPAC Name: 4-chloro-1-(2-methylpropyl)imidazo[4,5-c]quinoline | CAS Registry Number: 99010-64-7
Synonyms: NSC672965, 4-Chloro-1-isobutyl-1H-imidazo[4,5-c]quinoline, 4-chloro-1-(2-methylpropyl)imidazo[4,5-c]quinoline, 4-chloro-1-(2-methylpropyl)-1h-imidazo(4,5-c)quinoline, PubChem21057, AC1L8MIF, CHEMBL192111, CTK5I0174, MolPort-005-934-783, IMIQUIMOD RELATED COMPOUND C, ANW-45613, ZINC01856597, AKOS015899334, AB25764, AG-I-00770, LS00134, NSC-672965, AC-14331, AK-30547, NCI60_025857

Molecular Formula:	C₁₄H₁₄ClN₃	Molecular Weight:	259.734060 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: RRCWSLBKLVBFQD-UHFFFAOYSA-N

• 1-Bromo-3,3-dimethyl-2-butanone

IUPAC Name: 1-bromo-3,3-dimethylbutan-2-one | CAS Registry Number: 5469-26-1
Synonyms: 1-Bromopinacolone, Bromopinacolone, Bromopinacolin, 1-Bromopinacolin, Pivaloylmethyl bromide, Bromomethyl tert-butyl ketone, tert-Butyl bromomethyl ketone, omega- Brompinakolin [German], 245879_ALDRICH, 414131_ALDRICH, 1-Bromo-3,3-dimethylbutan-2-one, 18103_FLUKA, EINECS 226-794-0, NSC 25307, 2-BUTANONE, 1-BROMO-3,3-DIMETHYL-, NSC25307, BRN 0506485, SBB006551, ZINC00159460, LS-46647

Molecular Formula:	C₆H₁₁BrO	Molecular Weight:	179.054940 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: SAIRZMWXVJEBMO-UHFFFAOYSA-N

• 2-[2-(4-Chlorophenyl)ethyl-2(1,1-dimethyl)]oxirane

IUPAC Name: 2-tert-butyl-2-[2-(4-chlorophenyl)ethyl]oxirane | CAS Registry Number: 80443-63-6
Synonyms: LS-100603, TL8005412, 2-(2-(4-Chlorophenyl)ethyl)-2-(1,1-dimethylethyl)oxirane, Oxirane, 2-(2-(4-chlorophenyl)ethyl)-2-(1,1-dimethylethyl)-, 2-[2-(4-Chlorophenyl)ethyl]-2-(1,1-dimethylethyl)-oxirane

Molecular Formula:	C₁₄H₁₉ClO	Molecular Weight:	238.753060 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: QLCGXXYDHCTVKP-UHFFFAOYSA-N

• 1-(4-Chlorophenyl)-1-Cyclobutanecarbonitrile (CAS: 28049-61-9)

• 3-Tert-Butyl-5-Chloro-6-Methyluracil

IUPAC Name: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione | CAS Registry Number: 5902-51-2
Synonyms: Turbacil, Geonter, Sinbar, TERBACIL, Compound 732, Caswell No. 821A, Du Pont 732, Du Pont herbicide 732, Experimental herbicide 732, Terbacil [ANSI:BSI:ISO], ChemDiv2_000511, PS375_SUPELCO, HSDB 1418, Bio-0470, 45675_RIEDEL, 3-tert-Butyl-5-chloro-6-methyluracil, 3-t-Butyl-5-chloro-6-methyluracil, 45675_FLUKA, EINECS 227-595-1, Uracil, 3-tert-butyl-5-chloro-6-methyl-

Molecular Formula:	C₉H₁₃ClN₂O₂	Molecular Weight:	216.664720 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: NBQCNZYJJMBDKY-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

• 2 4-Dihydroxy Quinoline

IUPAC Name: 2-hydroxy-1H-quinolin-4-one | CAS Registry Number: 86-95-3
Synonyms: 2,4-Quinolinediol, 2,4-Dihydroxyquinoline, Hydroxycarbostyril, Quinoline-2,4-diol, 4-Hydroxycarbostyril, 4-Hydroxy-2-quinolone, 4-Hydroxy-2-quinolinone, 2,4-Quinolinediol-, CARBOSTYRIL, 4-HYDROXY-, Maybridge1_006493, 2, 4-Dihydroxyquinoline-, 2(1H)-Quinolinone, 4-hydroxy-, 4-Hydroxyquinolin-2(1H)-one, Q1336_ALDRICH, Oprea1_337514, Oprea1_706175, MLS000716246, STOCK1N-24491, EINECS 201-711-0, NSC 12465

Molecular Formula:	C₉H₇NO₂	Molecular Weight:	161.157380 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: HDHQZCHIXUUSMK-UHFFFAOYSA-N

• 2-Amino-4-Methylbenzothiazole

IUPAC Name: 4-methyl-1,3-benzothiazol-2-amine | CAS Registry Number: 1477-42-5
Synonyms: 2-Benzothiazolamine, 4-methyl-, 4-Methyl-2-benzothiazolamine, Benzothiazole, 2-amino-4-methyl-, 4-Methyl-2-aminobenzothiazole, 4-Methyl-2-aminobenzothiozole, 2-AMINO-4-METHYLBENZOTHIAZOLE, 4-Methylbenzothiazol-2-ylamine, 193224_ALDRICH, 4-Methylbenzothiazole-2-ylamine, EINECS 216-028-3, NSC 28732, AIDS038774, WLN: T56 BN DSJ CZ H1, AIDS-038774, NSC28732, BRN 0129346, 4-Methyl-1,3-benzothiazol-2-amine, LS-861, ZINC03861392, NCGC00091579-01

Molecular Formula:	C₈H₈N₂S	Molecular Weight:	164.227520 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: GRIATXVEXOFBGO-UHFFFAOYSA-N

• 2-Chloro-5-Chloromethyl Thiazole

IUPAC Name: 2-chloro-5-(chloromethyl)-1,3-thiazole | CAS Registry Number: 105827-91-6
Synonyms: 2-Chloro-5-chloromethylthiazole, ZINC02572329, CID2763179, C2059M500, TL8000220

Molecular Formula:	C₄H₃Cl₂NS	Molecular Weight:	168.044320 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: VRMUIVKEHJSADG-UHFFFAOYSA-N

• 2-Chloro-5-Methyl Thiazole

IUPAC Name: 2-chloro-5-methyl-1,3-thiazole | CAS Registry Number: 33342-65-3
Synonyms: 2-Chloro-5-methylthiazole, 2-chloro-5-methyl-1,3-thiazole, 2-Chloro-5-methyl-Thiazole, AG-F-12379, SureCN486561, 2-Chloro-5-methyl thiazole, 2-Chloro-5-methylthiazole;, Thiazole,2-chloro-5-methyl-, CTK4H0419, MolPort-005-933-020, BB_SC-8359, QC-43, ANW-48699, BBL011206, GEO-02871, STK933956, ZINC02507113, AKOS005663686, AB13892, MCULE-4868939891

Molecular Formula:	C₄H₄ClNS	Molecular Weight:	133.599260 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: RTEUDRWHKUPKJB-UHFFFAOYSA-N

• 2,4-Dihydroxyquinoline

IUPAC Name: 4-hydroxy-1H-quinolin-2-one | CAS Registry Number: 1677-36-7
Synonyms: 2,4-Quinolinediol, 4-Hydroxyquinolin-2(1H)-one, 86-95-3, Quinoline-2,4-diol, 4-Hydroxy-2-quinolone, 4-Hydroxy-2-quinolinone, 4-Hydroxycarbostyril, 2(1H)-Quinolinone, 4-hydroxy-, Hydroxycarbostyril, CARBOSTYRIL, 4-HYDROXY-, 4-hydroxy-2(1H)-quinolone, CHEBI:75926, EINECS 201-711-0, NSC 12465, 4-hydroxyhydroquinolin-2-one, 70254-43-2, 1677-28-7, NSC89729, 4510-76-3, NSC13962

Molecular Formula:	C₉H₇NO₂	Molecular Weight:	161.157380 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: HDHQZCHIXUUSMK-UHFFFAOYSA-N