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• CPTH2
IUPAC Name: 4-(4-chlorophenyl)-N-(cyclopentylideneamino)-1,3-thiazol-2-amine | CAS Registry Number: 357649-93-5
Synonyms: CHEMBL246811, CTK8E8272, CHEBI:514418, Cyclopentylidene-[4-(4-chlorophenyl)thiazol-2-yl)hydrazone

Molecular Formula: C14H14ClN3SMolecular Weight: 291.799060 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: YYTHPXHGWSAKIZ-UHFFFAOYSA-N

• CTPB
IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxy-6-pentadecylbenzamide | CAS Registry Number: 586976-24-1
Synonyms: SureCN998270, CTK8E7808

Molecular Formula: C31H43ClF3NO2Molecular Weight: 554.126830 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: OYBMVMAXKOGYDC-UHFFFAOYSA-N

• CUDC-101
IUPAC Name: 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide | CAS Registry Number: 1012054-59-9
Synonyms: CUDC101, CUDC-101, CUDC 101, 7-(4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide, 7-[[4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-yl]oxy]-N-hydroxyheptanamide, S1194_Selleck, PubChem19149, UNII-1A7Y9MP123, CHEMBL598797, QCR-203, CHEBI:703809, ABP000148, BCP9000556, RL00075, CUDC-101-Supplied by Selleck Chemicals, NCGC00263177-01, HY-10223, FT-0665231, X7526, CUDC-101|1012054-59-9|CUDC 101, 7-({4-[(3-ethynylphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)-N-hydroxyheptanamide

Molecular Formula: C24H26N4O4Molecular Weight: 434.487640 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 7

InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N

• Cycloheximide
IUPAC Name: 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione | CAS Registry Number: 66-81-9
Synonyms: cycloheximide, Cicloheximide, Hizarocin, Actidion, Kaken, Actispray, Naramycin, Actidone, Neocycloheximide, Acti-Aid, Actidione PM, NARAMYCIN A, Acti-Dione, Actidione BR, Cyclohemimide, Cyclohexamide, Cycloheximid, Zykloheximid, ACTIDIONE, Actidione TGF

Molecular Formula: C15H23NO4Molecular Weight: 281.347420 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N

• Cyclopamine
IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol | CAS Registry Number: 4449-51-8
Synonyms: CYCLOPAMINE, 11-Deoxojervine, nchembio753-comp1, nchembio.142-comp3, Jervine, 11-deoxo-, BSPBio_001032, C4116_SIGMA, CHEBI:522489, CID442972, NSC734950, NCGC00163474-03, C10798, (3beta,22S,23R)-17,23-epoxyveratraman-3-ol, BRD-K58938839-001-03-8, Veratraman-3-ol, 17,23-epoxy-, (3-beta,23-beta)-, Spiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)pyridin)-3-o l, 1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octa deca hydro-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-, Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-3-ol, 1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)- (9CI)

Molecular Formula: C27H41NO2Molecular Weight: 411.619940 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N

• Cyclosporine A
IUPAC Name: (2S,5S,8S,11S,14R,17S,20S,23S,26S,32S)-32-ethyl-2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,6,9,12,14,17,21,27,30-nonamethyl-8,11,20,26-tetrakis(2-methylpropyl)-5,23-di(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33-undecazacyclotritriacontane-1,4,7,10,13,16,19,22,25,28,31-undecone | CAS Registry Number: 59865-13-3
Synonyms: cyclosporin A, cyclosporine, Ciclosporin, Cyclosporin, Sandimmune, Ramihyphin A, Sigmasporin, Consupren, Cyclokat, Mitogard, Neoplanta, Papilock, Pulminiq, Restasis, Sandimmun, Equoral, Gengraf, Vekacia, Neoral, Consupren S

Molecular Formula: C62H111N11O12Molecular Weight: 1202.611240 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 12

InChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-N

• Cytochalasin D
Synonyms: cytochalasin D, Zygosporin A, Cytohalasin D, Lygosporin A, nchembio.103-comp22, C8273_SIGMA, CHEBI:529996, NSC209835, AIDS012582, AIDS-012582, CID5458428, 1H-Cycloundec[d]isoindole-1,11(2H)-dione, 15-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-6-12-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-, (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-

Molecular Formula: C30H37NO6Molecular Weight: 507.617880 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 6

InChIKey: SDZRWUKZFQQKKV-JHADDHBZSA-N

• D-Cycloserine
IUPAC Name: (4R)-4-amino-1,2-oxazolidin-3-one | CAS Registry Number: 68-41-7
Synonyms: D-cycloserine, cycloserine, Seromycin, orientomycin, Farmiserina, Miroseryn, Tisomycin, Wasserina, Cyclorin, Oxamycin, Closina, Miroserina, Tebemicina, Novoserin, Cyclo-D-serine, Cycloserin, Micoserina, alpha-Cycloserine, Closerin, (R)-Cycloserine

Molecular Formula: C3H6N2O2Molecular Weight: 102.091940 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N

• D-Erythro-Sphingosine
IUPAC Name: (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol | CAS Registry Number: 123-78-4
Synonyms: sphingosine, D-Sphingosine, Sphingenine, Sphingoid, ceramide, cerebroside, 4-Sphingenine, Sphing-4-enine, D-erythro-Sphingosine, Erythrosphingosine, (4E)-Sphingenine, C18-Sphingosine, trans-4-Sphingenine, 4-trans-Sphingenine, erythro-4-Sphingenine, nchembio.191-comp4, (2S,3R)-Sphingosine, (4E)-sphing-4-enine, erythro-C18-Sphingosine, BiomolKI_000034

Molecular Formula: C18H37NO2Molecular Weight: 299.491880 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 3

InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N

• D-Erythro-Sphingosine-1-Phosphate
IUPAC Name: [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate | CAS Registry Number: 26993-30-6
Synonyms: Sphingosine 1-phosphate, sphingosine-1-phosphate, nchembio804-comp1, Sphing-4-enine 1-phosphate, C18-Sphingosine 1-phosphate, D3439_SIGMA, S9666_SIGMA, D-erythro-Sphingosine-1-phosphate, CHEBI:37550, Sphingosine, D-erythro-1-phosphate, HSCI1_000397, LMSP01050001, CID5283560, D-erythro-Dihydrosphingosine 1-phosphate, NCGC00161364-01, NCGC00161364-02, LS-185514, C06124, 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), (2S,3R,4E)-, (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

Molecular Formula: C18H38NO5PMolecular Weight: 379.471781 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 6

InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N

• D-Tocopheryl Succinate
IUPAC Name: 4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid | CAS Registry Number: 4345-03-3
Synonyms: vitamin e succinate, Vitamine E succinate, alpha-Tocopheryl succinate, Vitamin-E Dragees, tocopherol succinate, Dal-E, Vitamin E hemisuccinate, Vitamin E acid succinate, alpha-tocopherol succinate, alpha-Tocopherol hemisuccinate, alpha-Tocopherol, succinate, alpha-Tocopheryl acid succinate, CCRIS 4734, alpha-Tocopheryl succinate, D-, D-alpha Tocopherol Succinate, D-alpha-Tocopherol succinate, .alpha.-Tocopherol succinate, D-ALPHA-TOCOPHERYL SUCCINATE, 47782_SUPELCO, D-alpha tocopheryl acid succinate

Molecular Formula: C33H54O5Molecular Weight: 530.778860 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: IELOKBJPULMYRW-NJQVLOCASA-N

• Dabrafenib
IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide | CAS Registry Number: 1195765-45-7
Synonyms: Tafinlar, GSK2118436A, UNII-QGP4HA4G1B, CHEBI:75045, GSK 2118436, GSK-2118436, Dabrafenib (USAN), Dabrafenib [USAN:INN], QGP4HA4G1B, SureCN806377, CHEMBL2028663, Dabrafenib (GSK2118436A), DABRAFENIB, KB-57246, QCR-129, FD5028, GSK 2118436A, CS-0692, DB08912, NCGC00346716-01, HY-14660

Molecular Formula: C23H20F3N5O2S2Molecular Weight: 519.562410 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 11

InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N

• DAPT; N-[(3,5-DIFLUOROPHENYL)ACETYL]-L-ALANYL-2-PHENYL]GLYCINE -1,1-DIMETHYLETHYL ESTER
IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate | CAS Registry Number: 208255-80-5
Synonyms: dapt, DAPT (GSI-IX), gamma-Secretase Inhibitor IX, DAPT, GSI-IX, InSolution™ gamma-Secretase Inhibitor IX, N-[N-(3,5-Difluorophenacetyl-L-alanyl)]-S-phenylglycine t-Butyl Ester, GSIIX, S2215_Selleck, AC1NSKCB, PubChem22436, GSI IX, GSI-IX, DAPT,GSI-IX, DAPT - GSI-IX, SureCN1360313, cc-201, CHEMBL255682, QCR-29, DAPT-Supplied by Selleck Chemicals, ABP000317

Molecular Formula: C23H26F2N2O4Molecular Weight: 432.460346 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N

• Daptomycin
Synonyms: DAPTOMYCIN, N-decanoyl-L-tryptophyl-L-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-ox, N-decanoyl-L-tryptophyl-L-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine

Molecular Formula: C72H101N17O26Molecular Weight: 1620.670640 [g/mol]
H-Bond Donor: 22H-Bond Acceptor: 29

InChIKey: DOAKLVKFURWEDJ-RWDRXURGSA-N

• DBEQ
IUPAC Name: 2-N,4-N-dibenzylquinazoline-2,4-diamine | CAS Registry Number: 177355-84-9
Synonyms: DBeQ, N,N'-dibenzylquinazoline-2,4-diamine, JRF12, JRF-12, N2,N4-dibenzylquinazoline-2,4-diamine, SMR002239188, AC1LDWFN, 2,4-dibencilaminoquinazoline, Oprea1_067556, Oprea1_526582, MLS003568133, MLS006012041, JRF 12, CHEMBL1624459, SCHEMBL12175837, STOCK3S-86339, MolPort-002-593-377, KUC105555N, CCG-24030, KSC-16-67

Molecular Formula: C22H20N4Molecular Weight: 340.421000 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: QAIMUUJJAJBPCL-UHFFFAOYSA-N

• Decitabine
IUPAC Name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one | CAS Registry Number: 2353-33-5
Synonyms: Dezocitidine, Dacogen, 5-Aza-2'-deoxycytidine, AzadC, 5-Azadeoxycytidine, 5-aza-CdR, 5-aza-dC, Dacogen (TN), 2'-Deoxy-5-azacytidine, 5A2dc, 5-aza-2-deoxycytidine, 5-AZAdC, NCGC_5ADOC, Decitabine (USAN/INN), MolMap_000063, MLS001332587, MLS001332588, A3656_SIGMA, 5-Aza-2′-Deoxycytidine, 5-Deoxy-2′-azacytidine

Molecular Formula: C8H12N4O4Molecular Weight: 228.205280 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 6

InChIKey: XAUDJQYHKZQPEU-KVQBGUIXSA-N

• DECYLUBIQUINONE
IUPAC Name: 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione | CAS Registry Number: 55486-00-5
Synonyms: decylubiquinone, 6-Decylubiquinone, Decyl-ubiquinone, decylbenzylquinone, 2,3-Dmdb, nchembio.94-comp34, BSPBio_001585, KBioGR_000305, KBioSS_000305, D7911_SIGMA, CHEBI:52020, KBio2_000305, KBio2_002873, KBio2_005441, KBio3_000609, KBio3_000610, CID2971, MolPort-003-941-153, Bio2_000305, Bio2_000785

Molecular Formula: C19H30O4Molecular Weight: 322.439100 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: VMEGFMNVSYVVOM-UHFFFAOYSA-N

• DEGUELIN
Synonyms: Deguelin, (-)-cis-deguelin, Spectrum_001044, Tocris-1770, nchembio.147-comp16, Spectrum2_000298, Spectrum3_001122, Spectrum4_001965, Spectrum5_001852, Ambmdy00201138, BSPBio_002583, KBioGR_002434, KBioSS_001524, SPECTRUM201138, SPBio_000236, CCRIS 8104, (-)-Deguelin, Mundulea sericea, KBio2_001524, KBio2_004092, KBio2_006660

Molecular Formula: C23H22O6Molecular Weight: 394.417180 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 6

InChIKey: ORDAZKGHSNRHTD-UXHICEINSA-N

• DEPMPO
IUPAC Name: 2-diethoxyphosphoryl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium | CAS Registry Number: 157230-67-6
Synonyms: 5-(Diethylphosphono)-5-methyl-1-pyrroline N-Oxide, 5-(DIETHOXYPHOSPHORYL)-5-METHYL-1-PYRROLINE-N-OXIDE, ACMC-209dfq, AC1L3P3Z, CTK8B0891, ANW-21684, AKOS015839002, D3068, 2-diethoxyphosphoryl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium, P-(3,4-Dihydro-2-methyl-1-oxido-2H-pyrrol-2-yl)phosphonic Acid Diethyl Ester

Molecular Formula: C9H18NO4PMolecular Weight: 235.217282 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: OKCDBZSDRSXFIB-UHFFFAOYSA-N

• Dexamethasone
IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | CAS Registry Number: 50-02-2
Synonyms: dexamethasone, Dexamethazone, Decadron, Maxidex, Desametasone, Desamethasone, Prednisolone F, Deltafluorene, Mediamethasone, Cortisumman, Dexadeltone, Dexapolcort, Fortecortin, Gammacorten, Hexadecadrol, Millicorten, Superprednol, Visumetazone, Aphtasolon, Decaspray

Molecular Formula: C22H29FO5Molecular Weight: 392.461063 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 6

InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N

• Diabetosan
IUPAC Name: 3-(diaminomethylidene)-1,1-dimethylguanidine hydrochloride | CAS Registry Number: 1115-70-4
Synonyms: metformin, Glucophage, Diabefagos, Glyciphage, Siamformet, Benofomin, Denkaform, Diaberit, Diabesin, Diabetex, Diabetmin, Diaformin, Diaphage, Diformin, Glibomet, Glucofago, Glucoform, Glucoliz, Glucomet, Glucomine

Molecular Formula: C4H12ClN5Molecular Weight: 165.624580 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 5

InChIKey: OETHQSJEHLVLGH-UHFFFAOYSA-N

• Diaminozide
IUPAC Name: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid | CAS Registry Number: 1596-84-5
Synonyms: Daminozide, Aminozide, Dimas, Kylar, diaminozide, ALAR, B-Nine, DYaK, DMASA, SADH, Caswell No. 808, Alar 85, NINE, alar-85, Dimethylaminosuccinamic acid, PS391_SUPELCO, CCRIS 191, Daminozide [ANSI:BSI:ISO], HSDB 1769, N-(Dimethylamino)succinamic acid

Molecular Formula: C6H12N2O3Molecular Weight: 160.171080 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N

• Diazoxide
IUPAC Name: 7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide | CAS Registry Number: 364-98-7
Synonyms: diazoxide, Hyperstat, Proglycem, Hypertonalum, Proglicem, Eudemine, Dizoxide, Mutabase, Diazossido, Aroglycem, Diazossido [DCIT], Hyperstat (TN), Diazossido [Italian], Prestwick_163, Diazoxidum [INN-Latin], Sch 6783, Diazoxido [INN-Spanish], Tocris-0964, nchembio.150-comp49, Prestwick0_000087

Molecular Formula: C8H7ClN2O2SMolecular Weight: 230.671380 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N

• Diltiazem Hcl
IUPAC Name: [(2S,3S)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate hydrochloride | CAS Registry Number: 33286-22-5
Synonyms: Cardizem, Herbesser, Dilzene, Lacerol, Tildiem, Dilzem, Masdil, Tiazac, Diltiazem hydrochloride, Mono-Tildiem, Angiotrofin, Dilicardin, Diltahexal, Dilzicardin, Pentilzeno, Altiazem, Bi-Tildiem, Britiazim, Calcicard, Cardiazem

Molecular Formula: C22H27ClN2O4SMolecular Weight: 450.978780 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-N

• DIMETHYLOXALYLGLYCINE
IUPAC Name: methyl 2-[(2-methoxy-2-oxoethyl)amino]-2-oxoacetate | CAS Registry Number: 89464-63-1
Synonyms: Dimethyloxallyl glycine, CHEBI:245081, MolPort-000-141-004, CID560326, ZINC02563862, NCGC00163397-01, NCGC00163397-02, NCGC00163397-03, Glycine, N-(methoxyoxoacetyl)-, methyl ester, N-Methoxycarbonylmethyl-oxalamic acid methyl ester, Glycine, N-(methoxyoxoacetyl)-, methyl ester (9CI), Oxamic acid, (carboxymethyl)-, dimethyl ester (7CI), glycine, N-(2-methoxy-1,2-dioxoethyl)-, methyl ester, 2-(methoxycarbonylmethylamino)-2-oxo-acetic acid methyl ester

Molecular Formula: C6H9NO5Molecular Weight: 175.139360 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: BNJOZDZCRHCODO-UHFFFAOYSA-N

• Dinoprostone
IUPAC Name: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid | CAS Registry Number: 363-24-6
Synonyms: Prostaglandin E2, Dinoproston, Prepidil, Prostin, PGE2, Prostin E2, Cervidil, Glandin, l-Prostaglandin E2, Prepidil Gel, Minprositin E2, Minprostin E2, PGE2alpha, Cervidil (TN), PGE2 alpha, Prepidil (TN), l-PGE2, Prestwick_793, (15S)-Prostaglandin E2, Prostaglandin E2alpha

Molecular Formula: C20H32O5Molecular Weight: 352.465080 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N

• DISOPYRAMIDE
IUPAC Name: 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide | CAS Registry Number: 3737-09-5
Synonyms: disopyramide, Disopiramida, Disopyramidum, Dicorantil, Ritmodan, Rythmodan, Rythmodan P, Searle 703, Prestwick_681, Rythmodan P (TN), Disopyramidum [INN-Latin], Disopyramide Free Base, Disopiramida [INN-Spanish], Spectrum_001008, Prestwick0_000266, Prestwick1_000266, Prestwick2_000266, Prestwick3_000266, Spectrum2_001033, Spectrum3_000404

Molecular Formula: C21H29N3OMolecular Weight: 339.474460 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N

• DL-Propargylglycine
IUPAC Name: 2-aminopent-4-ynoic acid | CAS Registry Number: 64165-64-6
Synonyms: Propargylglycine, Propargyl glycine, D,L-Propargylglycine, 2-Amino-4-pentynoic acid, nchembio.212-comp6, L-2-Amino-4-pentynoic acid, 2-Aminopent-4-ynoic acid, 4-Pentynoic acid, 2-amino-, P7888_SIGMA, AKE-BBV-089945, MolPort-003-959-342, (+-)-2-Amino-4-pentynoic acid, CID95575, NSC21940, BBV-089945, 4-Pentynoic acid, 2-amino-, (+-)-, LS-186007, 50428-03-0, PAG

Molecular Formula: C5H7NO2Molecular Weight: 113.114580 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: DGYHPLMPMRKMPD-UHFFFAOYSA-N

• DMAPT
IUPAC Name: (1S,2R,4R,7Z,11S,12S)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one | CAS Registry Number: 870677-05-7
Synonyms: Dimethylamino Parthenolide, ZINC169295758

Molecular Formula: C17H27NO3Molecular Weight: 293.407 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: UJNSFDHVIBGEJZ-CMRIBGNTSA-N

• DMPQ 2HCL; 5,7-DIMETHOXY-3-(PYRIDIN-4-YL)QUINOLINE 2HCL
IUPAC Name: 5,7-dimethoxy-3-pyridin-4-ylquinoline | CAS Registry Number: 137206-97-4
Synonyms: Tocris-1222, 5,7-Dmpq, Bio1_000429, CID3139, CHEBI:209334, Bio1_000918, Bio1_001407, NCGC00025053-01, 5,7-Dimethoxy-3-(4-pyridinyl)quinoline, 5,7-Dimethoxy-3-pyridin-4-yl-quinoline

Molecular Formula: C16H14N2O2Molecular Weight: 266.294560 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N

• Docetaxel
Synonyms: docetaxel, Taxotere, Docetaxol, Docetaxel anhydrous, nchembio853-comp8, Docetaxel, Trihydrate, nchembio.2007.34-comp7, 01885_FLUKA, XRP-6976L, ANX-514, SDP-014, DB01248, NSC-628503, RP-56976, SL-00678, C11231, TXL, (2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxybenzenepropanoate

Molecular Formula: C43H53NO14Molecular Weight: 807.879220 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 14

InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N

• DOCOSAHEXAENOYL ETHANOLAMIDE
IUPAC Name: N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide | CAS Registry Number: 162758-94-3
Synonyms: Docosahexaenoyl Ethanolamide, CTK8F1281

Molecular Formula: C24H37NO2Molecular Weight: 371.556080 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 2

InChIKey: GEEHOLRSGZPBSM-UHFFFAOYSA-N

• Dofetilide
IUPAC Name: N-[4-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethoxy]phenyl]methanesulfonamide | CAS Registry Number: 115256-11-6
Synonyms: Tikosyn, Dofetilida, Dofetilidum, Xelide, Tikosyn (TN), Dofetilidum [INN-Latin], Dofetilida [INN-Spanish], 1-MSPMPE, Dofetilide [USAN:BAN:INN], MLS000759442, MLS001424185, Dofetilide (JAN/USAN/INN), CHEBI:4681, STOCK6S-54336, C19H27N3O5S2, CID71329, DB00204, UK 68,798, NCGC00164549-01, CPD000466333

Molecular Formula: C19H27N3O5S2Molecular Weight: 441.564780 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 8

InChIKey: IXTMWRCNAAVVAI-UHFFFAOYSA-N

• Doxorubicin Hydrochloride
IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione hydrochloride | CAS Registry Number: 25316-40-9
Synonyms: Adriamycin, Adriacin, Doxil, Rubex, Adriamycin (TN), Adriacin (TN), Prestwick_188, Doxil (TN), Rubex (TN), ADRIAMYCIN, HYDROCHLORIDE, MLS000028393, MLS000049969, MLS000049970, MLS000049971, MLS000070047, MLS000392861, MLS000392871, MLS000392881, MLS000392891, MLS000392901

Molecular Formula: C27H30ClNO11Molecular Weight: 579.980200 [g/mol]
H-Bond Donor: 7H-Bond Acceptor: 12

InChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-N

• Ebselen
IUPAC Name: 2-phenyl-1,2-benzoselenazol-3-one | CAS Registry Number: 60940-34-3
Synonyms: ebselen, Harmokisane, Ebselene, Ebseleno, Ebselenum, Ebselene [French], Ebselenum [Latin], Ebseleno [Spanish], Ebselen [INN], Prestwick_1057, nchembio.109-comp1, C13H9NOSe, Prestwick0_000740, Prestwick1_000740, Prestwick2_000740, Prestwick3_000740, Spectrum2_001441, Spectrum3_000799, Spectrum4_000445, Spectrum5_001713

Molecular Formula: C13H9NOSeMolecular Weight: 274.176660 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 1

InChIKey: DYEFUKCXAQOFHX-UHFFFAOYSA-N

• ECHINOMYCIN
IUPAC Name: N-[2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide | CAS Registry Number: 512-64-1
Synonyms: Echinomycin, Quinomycin A, Levomycin, Echinomycin A, S-426-S (Lepetit), Quinomycin A (9CI), Neuro_000224, MLS002702903, SK 302B, Antibiotic C638-8, crystalline, CID3197, CHEBI:351777, NSC526417, NSC 526417, NSC13502, BRN 0078671, C51H64N12O12S2, LS-161, NSC-526417, SMR001566720

Molecular Formula: C51H64N12O12S2Molecular Weight: 1101.257060 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 16

InChIKey: AUJXLBOHYWTPFV-UHFFFAOYSA-N

• Eflornithine
IUPAC Name: 2,5-diamino-2-(difluoromethyl)pentanoic acid hydrate hydrochloride | CAS Registry Number: 96020-91-6
Synonyms: Ornidyl, dfmo, Vaniqa, Ornidyl (TN), EFLORNITHINE, EFLORNITHINE HYDROCHLORIDE, C6H12F2N2O2.HCl.H2O, Eflornithine hydrochloride (USAN), Eflornithine hydrochloride [USAN], RMI-71782, MDL-71782A, CID441361, Eflornithine hydrochloride monohydrate, MDL 71,782 A, BMS 203522, alpha-Difluoromethylornithine hydrochloride, LS-178282, D00829, DL-alpha-Difluoromethylornithine, Hydrochloride, 2-(Difluoromethyl)-DL-ornithine monohydrochloride, monohydrate

Molecular Formula: C6H15ClF2N2O3Molecular Weight: 236.644706 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 7

InChIKey: FJPAMFNRCFEGSD-UHFFFAOYSA-N

• ELASTATINAL
IUPAC Name: (2S)-2-[[(1S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(2S)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-4-methylpentanoic acid | CAS Registry Number: 51798-45-9
Synonyms: elastatinal, EINECS 257-426-7, CID91645, BRN 0873543, LS-71756, L-2-(2-Amino-1,4,5,6-tetrahydro-4-pyrimidinyl)-N-(((1-carboxy-3-methylbutyl)amino)carbonyl)glycyl-N1-(1-methyl-2-oxoethyl)-L-glutamamide, stereoisomer, L-Glutamamide, L-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl-N-(((1-carboxy-3-methylbutyl)amino)carbonyl)glycyl-N(sup 1)-(1-methyl-2-oxoethyl)-, stereoisomer

Molecular Formula: C21H36N8O7Molecular Weight: 512.559940 [g/mol]
H-Bond Donor: 8H-Bond Acceptor: 10

InChIKey: IJWCGVPEDDQUDE-YGJAXBLXSA-N

• Embelin
IUPAC Name: 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione | CAS Registry Number: 550-24-3
Synonyms: EMBELIN, Emberine, Embelic acid, Potassium embelate, Embelin, Embelia ribes, Spectrum_001513, Tocris-2156, SpecPlus_000501, XIAP inhibitor, Embelin, Spectrum3_001931, Spectrum4_001760, Spectrum5_000620, BSPBio_003531, KBioGR_002240, KBioSS_001993, MLS000563189, NSC91874, BIDD:ER0529, DivK1c_006597, E1406_SIGMA

Molecular Formula: C17H26O4Molecular Weight: 294.385940 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N

• Eniluracil
IUPAC Name: 5-ethynyl-1H-pyrimidine-2,4-dione | CAS Registry Number: 59989-18-3
Synonyms: 5-ETHYNYLURACIL, Compound 776C, Eniluracil [USAN], Eniluracil (USAN/INN), UNII-2E2W0W5XIU, 5-EU, C6H4N2O2, GW776C85, CHEBI:383293, AIDS225909, AIDS-225909, CID43157, 5-ethynyl-1H-pyrimidine-2,4-dione, GW-776, NSC687296, ZINC00005467, ADH-300004, 2,4(1H,3H)-Pyrimidinedione, 5-ethynyl-, 776C85, LS-176055

Molecular Formula: C6H4N2O2Molecular Weight: 136.108160 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 2

InChIKey: JOZGNYDSEBIJDH-UHFFFAOYSA-N

• ENTACAPONE F·S
IUPAC Name: (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide | CAS Registry Number: 130929-57-6
Synonyms: Comtan, ENTACAPONE, Entacaponum, Comtess, Entacapona, Comtan (TN), Entacaponum [INN-Latin], Entacapona [INN-Spanish], Entacapone [USAN:INN], BIDD:GT0026, Entacapone (JAN/USAN/INN), UNII-4975G9NM6T, OR-611, CHEBI:4798, COM-998, MolPort-003-847-054, OR 611, C14H15N3O5, HMS2089O16, AC-393

Molecular Formula: C14H15N3O5Molecular Weight: 305.286000 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N

• Entinostat
IUPAC Name: pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate | CAS Registry Number: 209783-80-2
Synonyms: ms-275, nchembio.275-comp4, MS 275, Histone Deacetylase Inhibitor I, SNDX 275, SNDX-275, CID4261, MS-27-275, CHEBI:136237, MS 27-275, IN1470, NSC706995, ZINC01488870, NSC-706995, NCGC00165833-01, NCGC00165833-02, NCI60_038022, LS-185285, EC-000.2117, C118739

Molecular Formula: C21H20N4O3Molecular Weight: 376.408500 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N

• Enzastaurin
IUPAC Name: 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione | CAS Registry Number: 170364-57-5
Synonyms: UNII-UC96G28EQF, CHEBI:183217, CID176167, LY317615, 1H-Pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-(1-(2-pyridinylmethyl)-4-piperidinyl)-1H-indol-3-yl)-, 3-(1-Methyl-1H-indol-3-yl)-4-[1-(1-pyridin-2-ylmethyl-piperidin-4-yl)-1H-indol-3-yl]-pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione

Molecular Formula: C32H29N5O2Molecular Weight: 515.604960 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N

• EPA
IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid | CAS Registry Number: 10417-94-4
Synonyms: Timnodonic acid, Icosapent, Eicosapentaenoic acid, Icosapento, Icosapentum, Icosapentaenoic acid, 3gwx, C20:5 omega-3, Icosapentum [INN-Latin], Icosapento [INN-Spanish], CCRIS 3279, BSPBio_001328, E2011_SIGMA, E7006_SIGMA, cis-5,8,11,14,17-Eicosapentaenoic acid, 44864_FLUKA, CHEBI:28364, AIDS082784, AIDS-082784, 5,8,11,14,17-EICOSAPENTAENOIC ACID

Molecular Formula: C20H30O2Molecular Weight: 302.451000 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N

• Epalrestat
IUPAC Name: 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | CAS Registry Number: 82159-09-9
Synonyms: epalrestat, Kinedak, Epalrestat [INN], Epalrestatum [Latin], Kinedak (TN), Epalrestat (JAN/INN), Ono 2235, Ono-2235, ONO 2, ONO-2, MLS000806985, C15H13NO3S2, SBB015450, NCGC00164613-01, SMR000414799, LS-151103, D01688, 3-carboxymethyl-5-(methyl-3-phenylpropenylidene)rhodanine, 5-((Z,E)-beta-Methylcinnamylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid, 3-Thiazolidineacetic acid, 5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo-, (E,E)-

Molecular Formula: C15H13NO3S2Molecular Weight: 319.398620 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N

• Epirubicin HCL
IUPAC Name: (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione hydrochloride | CAS Registry Number: 56390-09-1
Synonyms: Ellence, Pharmorubicin, Farmorubicin, Epirubicin hydrochloride, Epidoxorubicin, Farmorubicina, Pidorubicin, 4'-epi-Adriamycin, Ellence (TN), 4'-epi-Doxorubicin, Ambap5427, E-ADM, Epidoxorubicin hydrochloride, 4'-epi-DX, CCRIS 4477, 4'-Epidoxorubicin hydrochloride, 4'-epi-Adriamycin hydrochloride, MLS001401404, IMI-28, EINECS 260-145-2

Molecular Formula: C27H30ClNO11Molecular Weight: 579.980200 [g/mol]
H-Bond Donor: 7H-Bond Acceptor: 12

InChIKey: MWWSFMDVAYGXBV-FGBSZODSSA-N

• Epothilone B
IUPAC Name: (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione | CAS Registry Number: 152044-54-7
Synonyms: Patupilone, (-)-Epothilone B, Epothilon B, EpoB, nchembio853-comp4, E2656_SIGMA, EPO 906, EPO906, EPO-906, CHEBI:252995, CID448013, LMPK04000041, NSC684363, NCGC00181131-01, LS-62193, C12154, 4,17-Dioxabicyclo(1410)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S,3S,7S,10R,11S,12S,16R)-, 4,17-Dioxabicyclo(1410)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S-(1R*,3R*(E),7R*,10S*,11R*,12R*,16S*))-, EPB, (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl)-4,17-dioxabicyclo(14.1.0)heptadecane-5,9-dione

Molecular Formula: C27H41NO6SMolecular Weight: 507.682540 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 7

InChIKey: QXRSDHAAWVKZLJ-PVYNADRNSA-N

• Erlotinib Hydrochloride
IUPAC Name: N-(4-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride | CAS Registry Number: 183319-69-9
Synonyms: Tarceva, Erlotinib hydrochloride, Tarceva (TN), Erlotinib hydrochloride (JAN/USAN), CID11954378, D04023

Molecular Formula: C22H24ClN3O4Molecular Weight: 429.896660 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 7

InChIKey: OMDIKDVVYHAXGO-UHFFFAOYSA-N

• Ethopropazine Hydrochloride
IUPAC Name: N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine hydrochloride | CAS Registry Number: 1094-08-2
Synonyms: Parsidol, Parphezein, Lysivane, Pardisol, Parfezin, Dibutil, Parphezin, Parkin, Ethopropazine hydrochloride, Parsidol (VAN), Profenamine hydrochloride, Isothazine hydrochloride, Lysivane hydrochloride, Parsidol (TN), Prestwick_195, Parkin (TN), Parsidol hydrochloride, Profenamine monohydrochloride, Parsidol monohydrochloride, C19H24N2S.HCl

Molecular Formula: C19H25ClN2SMolecular Weight: 348.933200 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: VXPCQISYVPFYRK-UHFFFAOYSA-N

• ethyl 3-amino-4-cyclohexylaminobenzoate
IUPAC Name: ethyl 3-amino-4-(cyclohexylamino)benzoate | CAS Registry Number: 347174-05-4
Synonyms: Ethyl 3-amino-4-(cyclohexylamino)benzoate, Ferrostatin 1, Fer-1, AC1N3P2P, SCHEMBL2032512, MolPort-002-129-751, UJHBVMHOBZBWMX-UHFFFAOYSA-N, IN2248, ZINC00216435, AKOS003388952, MCULE-7767938055, AJ-17989, AK-66356, TR-069949, R9944, ST45002378, ST50438366, 3-amino-4-cyclohexylaminobenzoic acid ethyl ester, 3-Amino-4-cyclohexylaminobenzoic acid, ethyl ester, 3-Amino-4-cyclohexylamino-benzoic Acid Ethyl Ester

Molecular Formula: C15H22N2O2Molecular Weight: 262.347380 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-N


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