CAS RN: 3512-89-8
CAS Name: 2,4,7-trimethyl-3H-1,5-benzodiazepine
OPENEYE Name: 2,4,7-trimethyl-3H-1,5-benzodiazepine
IUPAC Name: 2,4,7-trimethyl-3H-1,5-benzodiazepine
SYSTEMATIC NAME: 2,4,7-trimethyl-3H-1,5-benzodiazepine
MOLECULAR FORMULA: C12H14N2
MOLECULAR WEIGHT: 186.25296
SMILES: CC1=NC2=C(C=C(C=C2)C)N=C(C1)C
Structure:
CAS RN: 3512-91-2
CAS Name: 7-chloro-2,4-dimethyl-3H-1,5-benzodiazepine
OPENEYE Name: 7-chloro-2,4-dimethyl-3H-1,5-benzodiazepine
IUPAC Name: 7-chloro-2,4-dimethyl-3H-1,5-benzodiazepine
SYSTEMATIC NAME: 7-chloranyl-2,4-dimethyl-3H-1,5-benzodiazepine
MOLECULAR FORMULA: C11H11ClN2
MOLECULAR WEIGHT: 206.67144
SMILES: CC1=NC2=C(C=C(C=C2)Cl)N=C(C1)C
Structure:
CAS RN: 6992-71-8
CAS Name: acetic acid [6-[[6-[[4-[[4-[(4,5-dihydroxy-4,6-dimethyl-2-oxanyl)oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-7-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-5,10-dihydroxy-3-methyl-4-oxo-6,7,8,8a-tetrahydro-3H-anthracen-2-yl]oxy]-4-[(4-
OPENEYE Name: [6-[[6-[4-[4-(4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-(3,4-dihydroxy-1-methoxy-2-oxo-pentyl)-5,10-dihydroxy-3-methyl-4-oxo-6,7,8,8a-tetrahydro-3H-anthrac
IUPAC Name: [6-[[6-[4-[4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-5,10-dihydroxy-3-methyl-4-oxo-6,7,8,8a-tetrahydro-3H-anthracen-2-yl]oxy]-4-(4-hydroxy-5-methoxy-6
SYSTEMATIC NAME: [6-[[6-[4-[4-[4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-7-[1-methoxy-3,4-bis(oxidanyl)-2-oxidanylidene-pentyl]-3-methyl-5,10-bis(oxidanyl)-4-oxidanylidene-6,7,8,8a-tetrahydro-3H-anthrac
MOLECULAR FORMULA: C55H82O25
MOLECULAR WEIGHT: 1143.22458
SMILES: CC1C(C(CC(O1)OC2C(CC3C=C4C=C(C(C(=O)C4=C(C3=C2O)O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)O
Structure:
CAS RN: 466-97-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H17NO3
MOLECULAR WEIGHT: 271.31108
SMILES: C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O
Structure:
CAS RN: 21688-11-9
CAS Name: N-[5-amino-1-[[4-amino-1-[[1-[2-[[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxo-3-(phenylmethylthio)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamic acid (phenylmethyl) ester
OPENEYE Name: benzyl N-[4-amino-1-[[3-amino-1-[[2-[2-[[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-1-(benzylsulfanylmethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-4-oxo-butyl]carbamate
IUPAC Name: benzyl N-[5-amino-1-[[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SYSTEMATIC NAME: (phenylmethyl) N-[5-azanyl-1-[[4-azanyl-1-[[1-[2-[[1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]
MOLECULAR FORMULA: C40H55N9O10S
MOLECULAR WEIGHT: 853.984
SMILES: CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C(CSCC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)OCC3=CC=CC=C3
Structure:
CAS RN: 58062-07-0
CAS Name: carbamimidothioic acid [2-methyl-3-(phenylmethyl)-4-imidazolyl]methyl ester
OPENEYE Name: 2-[(3-benzyl-2-methyl-imidazol-4-yl)methyl]isothiourea
IUPAC Name: (3-benzyl-2-methylimidazol-4-yl)methyl carbamimidothioate
SYSTEMATIC NAME: [2-methyl-3-(phenylmethyl)imidazol-4-yl]methyl carbamimidothioate
MOLECULAR FORMULA: C13H16N4S
MOLECULAR WEIGHT: 260.35794
SMILES: CC1=NC=C(N1CC2=CC=CC=C2)CSC(=N)N
Structure:
CAS RN: 71415-57-1
CAS Name: chloro-[4-[chloro(dimethyl)germyl]phenyl]-dimethylgermane
OPENEYE Name: chloro-[4-[chloro(dimethyl)germyl]phenyl]-dimethyl-germane
IUPAC Name: chloro-[4-[chloro(dimethyl)germyl]phenyl]-dimethylgermane
SYSTEMATIC NAME: chloranyl-[4-[chloranyl(dimethyl)germyl]phenyl]-dimethyl-germane
MOLECULAR FORMULA: C10H16Cl2Ge2
MOLECULAR WEIGHT: 352.42004
SMILES: C[Ge](C)(C1=CC=C(C=C1)[Ge](C)(C)Cl)Cl
Structure:
CAS RN: 38862-29-2
CAS Name: 2-amino-6-chloro-1H-1,3,5-triazin-4-one
OPENEYE Name: 2-amino-6-chloro-1H-1,3,5-triazin-4-one
IUPAC Name: 2-amino-6-chloro-1H-1,3,5-triazin-4-one
SYSTEMATIC NAME: 2-azanyl-6-chloranyl-1H-1,3,5-triazin-4-one
MOLECULAR FORMULA: C3H3ClN4O
MOLECULAR WEIGHT: 146.53512
SMILES: C1(=NC(=O)N=C(N1)Cl)N
Structure:
CAS RN: 41600-13-9
CAS Name: 2-[[4-carboxy-4-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-1-oxobutyl]amino]pentanedioic acid
OPENEYE Name: 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]butanoyl]amino]pentanedioic acid
IUPAC Name: 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
SYSTEMATIC NAME: 2-[[4-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
MOLECULAR FORMULA: C25H29N9O8
MOLECULAR WEIGHT: 583.55326
SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
Structure:
CAS RN: 65546-01-2
CAS Name: 2-[[[4-[[(2,4-diamino-6-pteridinyl)methyl-methylamino]methyl]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: 2-[[4-[[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]methyl]benzoyl]amino]pentanedioic acid
IUPAC Name: 2-[[4-[[(2,4-diaminopteridin-6-yl)methyl-methylamino]methyl]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: 2-[[4-[[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]methyl]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C21H24N8O5
MOLECULAR WEIGHT: 468.46586
SMILES: CN(CC1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
Structure:
CAS RN: 64801-59-8
CAS Name: 2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-oxo-5-(pentylamino)pentanoic acid
OPENEYE Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-5-(pentylamino)pentanoic acid
IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(pentylamino)pentanoic acid
SYSTEMATIC NAME: 2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-oxidanylidene-5-(pentylamino)pentanoic acid
MOLECULAR FORMULA: C25H33N9O4
MOLECULAR WEIGHT: 523.58742
SMILES: CCCCCNC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
Structure:
CAS RN: 51481-10-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H20O6
MOLECULAR WEIGHT: 296.3157
SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
Structure:
CAS RN: 23282-20-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H20O7
MOLECULAR WEIGHT: 312.3151
SMILES: CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO
Structure:
CAS RN: 20672-70-2
CAS Name: acetic acid (6,7-diacetyloxy-2-methyl-2-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl ester
OPENEYE Name: (6,7-diacetoxy-2-isopropoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
IUPAC Name: (6,7-diacetyloxy-2-methyl-2-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
SYSTEMATIC NAME: (6,7-diacetyloxy-2-methyl-2-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl ethanoate
MOLECULAR FORMULA: C17H26O10
MOLECULAR WEIGHT: 390.38234
SMILES: CC(C)OC1(OC2C(C(C(OC2O1)COC(=O)C)OC(=O)C)OC(=O)C)C
Structure:
CAS RN: 67816-31-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C14H25AsO5S
MOLECULAR WEIGHT: 380.3319
SMILES: CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CS[As](C)C)C
Structure:
CAS RN: 94037-50-0
CAS Name: 4-amino-N-[2-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]benzenesulfonamide
OPENEYE Name: 4-amino-N-[2-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]benzenesulfonamide
IUPAC Name: 4-amino-N-[2-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]benzenesulfonamide
SYSTEMATIC NAME: 4-azanyl-N-[2-[4,6-bis(azanyl)-1,3,5-triazin-2-yl]phenyl]benzenesulfonamide
MOLECULAR FORMULA: C15H15N7O2S
MOLECULAR WEIGHT: 357.3903
SMILES: C1=CC=C(C(=C1)C2=NC(=NC(=N2)N)N)NS(=O)(=O)C3=CC=C(C=C3)N
Structure:
CAS RN: 66678-27-1
CAS Name: 2,2,2-trifluoro-N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(1-oxo-2-phenoxyethyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-oxanyl]acetamide
OPENEYE Name: 2,2,2-trifluoro-N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenoxyacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]tetrahydropyran-4-yl]acetamide
IUPAC Name: 2,2,2-trifluoro-N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenoxyacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
SYSTEMATIC NAME: 2,2,2-tris(fluoranyl)-N-[6-[[10-methoxy-3,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-3-(2-phenoxyethanoyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]ethanamide
MOLECULAR FORMULA: C35H32F3NO12
MOLECULAR WEIGHT: 715.62329
SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC6=CC=CC=C6)O)NC(=O)C(F)(F)F)O
Structure:
CAS RN: 139072-42-7
CAS Name: 4-ethyl-4-tetradecylmorpholin-4-ium
OPENEYE Name: 4-ethyl-4-tetradecyl-morpholin-4-ium
IUPAC Name: 4-ethyl-4-tetradecylmorpholin-4-ium
SYSTEMATIC NAME: 4-ethyl-4-tetradecyl-morpholin-4-ium
MOLECULAR FORMULA: C20H42NO+
MOLECULAR WEIGHT: 312.55358
SMILES: CCCCCCCCCCCCCC[N+]1(CCOCC1)CC
Structure:
CAS RN: 28140-37-6
CAS Name: acetic acid (6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl ester
OPENEYE Name: (6,7-diacetoxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
IUPAC Name: (6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
SYSTEMATIC NAME: (6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl ethanoate
MOLECULAR FORMULA: C16H24O10
MOLECULAR WEIGHT: 376.35576
SMILES: CCOC1(OC2C(C(C(OC2O1)COC(=O)C)OC(=O)C)OC(=O)C)C
Structure:
CAS RN: 65263-75-4
CAS Name: 3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxy-1-hydroxy-1-propanesulfonic acid
OPENEYE Name: 3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxy-1-hydroxy-propane-1-sulfonic acid
IUPAC Name: 3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxy-1-hydroxypropane-1-sulfonic acid
SYSTEMATIC NAME: 3-[azanyl-[bis(2-chloroethyl)amino]phosphoryl]oxy-1-oxidanyl-propane-1-sulfonic acid
MOLECULAR FORMULA: C7H17Cl2N2O6PS
MOLECULAR WEIGHT: 359.164441
SMILES: C(COP(=O)(N)N(CCCl)CCCl)C(O)S(=O)(=O)O
Structure:
CAS RN: 76675-87-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H34O7
MOLECULAR WEIGHT: 470.55466
SMILES: CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)OC=O)C)C
Structure:
CAS RN: 73387-69-6
CAS Name: 1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane; 1,1-dioxo-1,2-benzothiazol-3-one
OPENEYE Name: 1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane; 1,1-dioxo-1,2-benzothiazol-3-one
IUPAC Name: 1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane; 1,1-dioxo-1,2-benzothiazol-3-one
SYSTEMATIC NAME: 1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane; 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-one
MOLECULAR FORMULA: C16H23Cl2N3O3S+2
MOLECULAR WEIGHT: 408.34312
SMILES: C1C[N+]2(CC[N+]1(C2)CCCl)CCCl.C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Structure:
CAS RN: 29185-35-1
CAS Name: 3-(2-methylphenyl)-5-oxatriazol-3-iumamine
OPENEYE Name: 3-(o-tolyl)oxatriazol-3-ium-5-amine
IUPAC Name: 3-(2-methylphenyl)oxatriazol-3-ium-5-amine
SYSTEMATIC NAME: 3-(2-methylphenyl)-1,2,3,4-oxatriazol-3-ium-5-amine
MOLECULAR FORMULA: C8H9N4O+
MOLECULAR WEIGHT: 177.18326
SMILES: CC1=CC=CC=C1[N+]2=NOC(=N2)N
Structure:
CAS RN: 14287-83-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H28O11
MOLECULAR WEIGHT: 480.46182
SMILES: CC1=CC2C(C(C1=O)OC(=O)C)(C3(C(C(C(C34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C
Structure:
CAS RN: 14287-82-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H24O9
MOLECULAR WEIGHT: 396.38846
SMILES: CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
Structure:
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