CAS RN: 251579-55-2
CAS Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxopent
OPENEYE Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino
IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethy
SYSTEMATIC NAME: (2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-3-
MOLECULAR FORMULA: C46H83N13O11
MOLECULAR WEIGHT: 994.23172
SMILES: CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C
Structure:
CAS RN: 442526-86-5
CAS Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxopent
OPENEYE Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino
IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethy
SYSTEMATIC NAME: (2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-3-
MOLECULAR FORMULA: C46H83N13O11
MOLECULAR WEIGHT: 994.23172
SMILES: CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C
Structure:
CAS RN: 204204-74-0
CAS Name: (2Z)-2-[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-mercapto-3-piperidinylidene]acetic acid; 2,2,2-trifluoroacetic acid
OPENEYE Name: (2Z)-2-[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-4-sulfanyl-3-piperidylidene]acetic acid; 2,2,2-trifluoroacetic acid
IUPAC Name: (2Z)-2-[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid; 2,2,2-trifluoroacetic acid
SYSTEMATIC NAME: (2Z)-2-[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxidanylidene-ethyl]-4-sulfanyl-piperidin-3-ylidene]ethanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid
MOLECULAR FORMULA: C20H21F4NO5S
MOLECULAR WEIGHT: 463.443053
SMILES: C1CN(C/C(=C/C(=O)O)/[C@@H]1S)[C@@H](C2=CC=CC=C2F)C(=O)C3CC3.C(=O)(C(F)(F)F)O
Structure:
CAS RN: 286930-02-7
CAS Name: 2-methylpropanoic acid [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] ester
OPENEYE Name: [2-[(1R)-3-(diisopropylamino)-1-phenyl-propyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
IUPAC Name: [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
SYSTEMATIC NAME: [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenyl-propyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
MOLECULAR FORMULA: C26H37NO3
MOLECULAR WEIGHT: 411.57688
SMILES: CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2
Structure:
CAS RN: 312753-06-3
CAS Name: 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
OPENEYE Name: 5-[(1R)-2-[(5,6-diethylindan-2-yl)amino]-1-hydroxy-ethyl]-8-hydroxy-1H-quinolin-2-one
IUPAC Name: 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SYSTEMATIC NAME: 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-oxidanyl-ethyl]-8-oxidanyl-1H-quinolin-2-one
MOLECULAR FORMULA: C24H28N2O3
MOLECULAR WEIGHT: 392.49072
SMILES: CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC
Structure:
CAS RN: 58857-02-6
CAS Name: 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-4,5-dihydroxy-2-oxanyl]acetic acid
OPENEYE Name: 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-hexa-1,4-dienyl]-3-methyl-cyclopropyl]vinyl]-4,5-dihydroxy-tetrahydropyran-2-yl]acetic acid
IUPAC Name: 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-4,5-dihydroxyoxan-2-yl]acetic acid
SYSTEMATIC NAME: 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-hexa-1,4-dienyl]-3-methyl-cyclopropyl]ethenyl]-4,5-bis(oxidanyl)oxan-2-yl]ethanoic acid
MOLECULAR FORMULA: C28H42O6
MOLECULAR WEIGHT: 474.62948
SMILES: CC[C@@H]1C(=CC[C@@H](O1)/C(=C/[C@H](C)/C=C/[C@H]2[C@H]([C@@H]2/C=C/[C@H]3[C@@H]([C@H](C[C@H](O3)CC(=O)O)O)O)C)/C)C
Structure:
CAS RN: 29608-49-9
CAS Name: 6-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-N2,N4-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine; methanesulfonic acid
OPENEYE Name: N2,N4-diallyl-6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine; methanesulfonic acid
IUPAC Name: 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine; methanesulfonic acid
SYSTEMATIC NAME: 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N2,N4-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine; methanesulfonic acid
MOLECULAR FORMULA: C28H37F2N7O6S2
MOLECULAR WEIGHT: 669.763486
SMILES: CS(=O)(=O)O.CS(=O)(=O)O.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C
Structure:
CAS RN: 269718-84-5
CAS Name: 7-(4-methyl-1-piperazinyl)-3H-1,3-benzoxazol-2-one
OPENEYE Name: 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
IUPAC Name: 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
SYSTEMATIC NAME: 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
MOLECULAR FORMULA: C12H15N3O2
MOLECULAR WEIGHT: 233.2664
SMILES: CN1CCN(CC1)C2=CC=CC3=C2OC(=O)N3
Structure:
CAS RN: 269718-83-4
CAS Name: 7-(4-methyl-1-piperazinyl)-3H-1,3-benzoxazol-2-one hydrochloride
OPENEYE Name: 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one hydrochloride
IUPAC Name: 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one hydrochloride
SYSTEMATIC NAME: 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one hydrochloride
MOLECULAR FORMULA: C12H16ClN3O2
MOLECULAR WEIGHT: 269.72734
SMILES: CN1CCN(CC1)C2=CC=CC3=C2OC(=O)N3.Cl
Structure:
CAS RN: 268203-93-6
CAS Name: 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxybenzenesulfonamide
OPENEYE Name: 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide
IUPAC Name: 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
SYSTEMATIC NAME: 3-(1-methyl-7-oxidanylidene-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide
MOLECULAR FORMULA: C25H36N6O4S
MOLECULAR WEIGHT: 516.65614
SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)C
Structure:
CAS RN: 204697-65-4
CAS Name: N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-yl-1-piperazinyl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-1-piperidinecarboxamide
OPENEYE Name: N-[(1R)-2-[[(1S)-5-amino-1-[4-(4-pyridyl)piperazine-1-carbonyl]pentyl]amino]-1-[(3,5-dibromo-4-hydroxy-phenyl)methyl]-2-oxo-ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
IUPAC Name: N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SYSTEMATIC NAME: N-[(2R)-1-[[(2S)-6-azanyl-1-oxidanylidene-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-1-oxidanylidene-propan-2-yl]-4-(2-oxidanylidene-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
MOLECULAR FORMULA: C38H47Br2N9O5
MOLECULAR WEIGHT: 869.64508
SMILES: C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6
Structure:
CAS RN: 196612-93-8
CAS Name: N4-(3-chloro-4-fluorophenyl)-N6-(1-methyl-4-piperidinyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
OPENEYE Name: N4-(3-chloro-4-fluoro-phenyl)-N6-(1-methyl-4-piperidyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
IUPAC Name: 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SYSTEMATIC NAME: N4-(3-chloranyl-4-fluoranyl-phenyl)-N6-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
MOLECULAR FORMULA: C18H19ClFN7
MOLECULAR WEIGHT: 387.841763
SMILES: CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl
Structure:
CAS RN: 427896-23-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C47H51NO15
MOLECULAR WEIGHT: 869.90554
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)OC)O)C)OC(=O)C
Structure:
CAS RN: 515814-01-4
CAS Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,1
OPENEYE Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-hepta-4,6-dienyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,
IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,1
SYSTEMATIC NAME: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(1R,2R,4E)-2-methyl-1-oxidanyl-hepta-4,6-dienyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8
MOLECULAR FORMULA: C63H111N11O12
MOLECULAR WEIGHT: 1214.62194
SMILES: CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C=C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Structure:
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