CAS RN: 101834-32-6
CAS Name: (2S)-2-(2-hydroxypropylamino)-3-methylbutanoic acid
OPENEYE Name: (2S)-2-(2-hydroxypropylamino)-3-methyl-butanoic acid
IUPAC Name: (2S)-2-(2-hydroxypropylamino)-3-methylbutanoic acid
SYSTEMATIC NAME: (2S)-3-methyl-2-(2-oxidanylpropylamino)butanoic acid
MOLECULAR FORMULA: C8H17NO3
MOLECULAR WEIGHT: 175.22548
SMILES: CC(C)[C@@H](C(=O)O)NCC(C)O
Structure:
CAS RN: 124505-25-5
CAS Name: 4-(aminomethyl)-1-cyclohexanecarboxylic acid [4-(3-aminopropyl)phenyl] ester
OPENEYE Name: [4-(3-aminopropyl)phenyl] 4-(aminomethyl)cyclohexanecarboxylate
IUPAC Name: [4-(3-aminopropyl)phenyl] 4-(aminomethyl)cyclohexane-1-carboxylate
SYSTEMATIC NAME: [4-(3-azanylpropyl)phenyl] 4-(aminomethyl)cyclohexane-1-carboxylate
MOLECULAR FORMULA: C17H26N2O2
MOLECULAR WEIGHT: 290.40054
SMILES: C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCCN
Structure:
CAS RN: 124504-68-3
CAS Name: 3-[5-[[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-(4-methoxyphenyl)methyl]-2,4-dimethoxyphenyl]propanoic acid
OPENEYE Name: 3-[5-[(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]-2,4-dimethoxy-phenyl]propanoic acid
IUPAC Name: 3-[5-[(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]-2,4-dimethoxyphenyl]propanoic acid
SYSTEMATIC NAME: 3-[5-[(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]-2,4-dimethoxy-phenyl]propanoic acid
MOLECULAR FORMULA: C34H33NO7
MOLECULAR WEIGHT: 567.62832
SMILES: COC1=CC=C(C=C1)C(C2=C(C=C(C(=C2)CCC(=O)O)OC)OC)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
Structure:
CAS RN: 124498-52-8
CAS Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-cyclohexylethylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-cyclohexylethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-cyclohexylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4S,5R)-2-[6-azanyl-2-(2-cyclohexylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C18H28N6O4
MOLECULAR WEIGHT: 392.45272
SMILES: C1CCC(CC1)CCNC2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
Structure:
CAS RN: 124498-87-9
CAS Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(1-cyclohexenyl)ethylamino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4S,5R)-2-[6-azanyl-2-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C18H26N6O4
MOLECULAR WEIGHT: 390.43684
SMILES: C1CCC(=CC1)CCNC2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
Structure:
CAS RN: 124495-31-4
CAS Name: 8-chloro-4-(2-chloro-4-fluorophenoxy)quinoline
OPENEYE Name: 8-chloro-4-(2-chloro-4-fluoro-phenoxy)quinoline
IUPAC Name: 8-chloro-4-(2-chloro-4-fluorophenoxy)quinoline
SYSTEMATIC NAME: 8-chloranyl-4-(2-chloranyl-4-fluoranyl-phenoxy)quinoline
MOLECULAR FORMULA: C15H8Cl2FNO
MOLECULAR WEIGHT: 308.134523
SMILES: C1=CC2=C(C=CN=C2C(=C1)Cl)OC3=C(C=C(C=C3)F)Cl
Structure:
CAS RN: 124487-65-6
CAS Name: 3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-6-benzofuranyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-2-benzofuranyl]phthalic acid
OPENEYE Name: 3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-benzofuran-2-yl]phthalic acid
IUPAC Name: 3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-1-benzofuran-2-yl]phthalic acid
SYSTEMATIC NAME: 3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-1-benzofuran-2-yl]phthalic acid
MOLECULAR FORMULA: C44H42N2O15
MOLECULAR WEIGHT: 838.80868
SMILES: COC1=C(C=C2C(=C1)C=C(O2)C3=C(C(=CC=C3)C(=O)O)C(=O)O)N4CCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C(=CC=C7)C(=O)O)C(=O)O)OC
Structure:
CAS RN: 124484-37-3
CAS Name: 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrole-2,5-dione
OPENEYE Name: 3-[(3aR,5R,6R,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrole-2,5-dione
IUPAC Name: 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrole-2,5-dione
SYSTEMATIC NAME: 3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrole-2,5-dione
MOLECULAR FORMULA: C18H19NO6
MOLECULAR WEIGHT: 345.34656
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)C3=CC(=O)NC3=O)OCC4=CC=CC=C4)C
Structure:
CAS RN: 124478-41-7
CAS Name: (8R,9S,10R,14S)-13-ethyl-17-ethynyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
OPENEYE Name: (8R,9S,10R,14S)-13-ethyl-17-ethynyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
IUPAC Name: (8R,9S,10R,14S)-13-ethyl-17-ethynyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SYSTEMATIC NAME: (8R,9S,10R,14S)-13-ethyl-17-ethynyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
MOLECULAR FORMULA: C21H30O
MOLECULAR WEIGHT: 298.4623
SMILES: CCC12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=CCCC[C@H]34
Structure:
CAS RN: 124441-49-2
CAS Name: 1-(2-chloro-6-methylphenyl)-3-(pyridin-4-ylmethyl)urea
OPENEYE Name: 1-(2-chloro-6-methyl-phenyl)-3-(4-pyridylmethyl)urea
IUPAC Name: 1-(2-chloro-6-methylphenyl)-3-(pyridin-4-ylmethyl)urea
SYSTEMATIC NAME: 1-(2-chloranyl-6-methyl-phenyl)-3-(pyridin-4-ylmethyl)urea
MOLECULAR FORMULA: C14H14ClN3O
MOLECULAR WEIGHT: 275.73346
SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)NCC2=CC=NC=C2
Structure:
CAS RN: 124436-97-1
CAS Name: 4-[3-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]propoxy]benzoic acid ethyl ester
OPENEYE Name: ethyl 4-[3-[1-(6-methylpyridazin-3-yl)-4-piperidyl]propoxy]benzoate
IUPAC Name: ethyl 4-[3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy]benzoate
SYSTEMATIC NAME: ethyl 4-[3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy]benzoate
MOLECULAR FORMULA: C22H29N3O3
MOLECULAR WEIGHT: 383.48396
SMILES: CCOC(=O)C1=CC=C(C=C1)OCCCC2CCN(CC2)C3=NN=C(C=C3)C
Structure:
CAS RN: 96920-56-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H27N5O10
MOLECULAR WEIGHT: 545.49868
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)CCCC(=O)ON5C(=O)CCC5=O)N
Structure:
CAS RN: 124436-31-3
CAS Name: 1-[2-(4-azido-3-iodophenyl)ethyl]-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine
OPENEYE Name: 1-[2-(4-azido-3-iodo-phenyl)ethyl]-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine
IUPAC Name: 1-[2-(4-azido-3-iodophenyl)ethyl]-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine
SYSTEMATIC NAME: 1-[2-(4-azido-3-iodanyl-phenyl)ethyl]-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine
MOLECULAR FORMULA: C27H28F2IN5O
MOLECULAR WEIGHT: 603.445396
SMILES: C1CN(CCN1CCC2=CC(=C(C=C2)N=[N+]=[N-])I)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
Structure:
CAS RN: 124433-73-4
CAS Name: 2-[5-[[1-(carboxymethyl)-3-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]amino]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
OPENEYE Name: 2-[5-[[1-(carboxymethyl)-3-methyl-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]amino]-3-methyl-2,4,6-trioxo-hexahydropyrimidin-1-yl]acetic acid
IUPAC Name: 2-[5-[[1-(carboxymethyl)-3-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]amino]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
SYSTEMATIC NAME: 2-[5-[[1-(2-hydroxy-2-oxoethyl)-3-methyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]amino]-3-methyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-1-yl]ethanoic acid
MOLECULAR FORMULA: C14H13N5O10
MOLECULAR WEIGHT: 411.28052
SMILES: CN1C(=O)C(C(=O)N(C1=O)CC(=O)O)N=C2C(=O)N(C(=O)N(C2=O)CC(=O)O)C
Structure:
CAS RN: 53585-93-6
CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-1-oxo-2-(1-oxohexadecylamino)propyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]propanoic acid
OPENEYE Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]propanoic acid
IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoic acid
MOLECULAR FORMULA: C29H53N5O9
MOLECULAR WEIGHT: 615.75922
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)O
Structure:
CAS RN: 124423-85-4
CAS Name: 6-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-yl-4-imidazo[1,5-a]quinoxalinone
OPENEYE Name: 6-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropyl-imidazo[1,5-a]quinoxalin-4-one
IUPAC Name: 6-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one
SYSTEMATIC NAME: 6-chloranyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-yl-imidazo[1,5-a]quinoxalin-4-one
MOLECULAR FORMULA: C18H16ClN5O2
MOLECULAR WEIGHT: 369.80494
SMILES: CC(C)N1C2=C(C=CC=C2Cl)N3C=NC(=C3C1=O)C4=NOC(=N4)C5CC5
Structure:
CAS RN: 124421-36-9
CAS Name: 2-acetamido-N-[(4-fluorophenyl)methyl]-2-(2-furanyl)acetamide
OPENEYE Name: 2-acetamido-N-[(4-fluorophenyl)methyl]-2-(2-furyl)acetamide
IUPAC Name: 2-acetamido-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)acetamide
SYSTEMATIC NAME: 2-acetamido-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)ethanamide
MOLECULAR FORMULA: C15H15FN2O3
MOLECULAR WEIGHT: 290.289603
SMILES: CC(=O)NC(C1=CC=CO1)C(=O)NCC2=CC=C(C=C2)F
Structure:
CAS RN: 124421-25-6
CAS Name: 2-acetamido-2-(2-furanyl)-N-(phenylmethyl)acetamide
OPENEYE Name: 2-acetamido-N-benzyl-2-(2-furyl)acetamide
IUPAC Name: 2-acetamido-N-benzyl-2-(furan-2-yl)acetamide
SYSTEMATIC NAME: 2-acetamido-2-(furan-2-yl)-N-(phenylmethyl)ethanamide
MOLECULAR FORMULA: C15H16N2O3
MOLECULAR WEIGHT: 272.29914
SMILES: CC(=O)NC(C1=CC=CO1)C(=O)NCC2=CC=CC=C2
Structure:
CAS RN: 124421-10-9
CAS Name: 1-(2-chloro-6-methylphenyl)-3-pyridin-4-ylurea hydrochloride
OPENEYE Name: 1-(2-chloro-6-methyl-phenyl)-3-(4-pyridyl)urea hydrochloride
IUPAC Name: 1-(2-chloro-6-methylphenyl)-3-pyridin-4-ylurea hydrochloride
SYSTEMATIC NAME: 1-(2-chloranyl-6-methyl-phenyl)-3-pyridin-4-yl-urea hydrochloride
MOLECULAR FORMULA: C13H13Cl2N3O
MOLECULAR WEIGHT: 298.16782
SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)NC2=CC=NC=C2.Cl
Structure:
CAS RN: 124415-67-4
CAS Name: 2-[2-(methylamino)-2-(3-methyl-2-thiophenyl)ethyl]aniline
OPENEYE Name: 2-[2-(methylamino)-2-(3-methyl-2-thienyl)ethyl]aniline
IUPAC Name: 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]aniline
SYSTEMATIC NAME: 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]aniline
MOLECULAR FORMULA: C14H18N2S
MOLECULAR WEIGHT: 246.37112
SMILES: CC1=C(SC=C1)C(CC2=CC=CC=C2N)NC
Structure:
CAS RN: 124397-74-6
CAS Name: (2S)-2-[(4-carboxy-1-oxobutyl)amino]-4-methylpentanoic acid
OPENEYE Name: (2S)-2-(4-carboxybutanoylamino)-4-methyl-pentanoic acid
IUPAC Name: (2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid
SYSTEMATIC NAME: (2S)-4-methyl-2-[(5-oxidanyl-5-oxidanylidene-pentanoyl)amino]pentanoic acid
MOLECULAR FORMULA: C11H19NO5
MOLECULAR WEIGHT: 245.27226
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)CCCC(=O)O
Structure:
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