CAS RN: 9080-49-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: S3-2
MOLECULAR WEIGHT: 96.195
SMILES: [S-]S[S-]
Structure:
CAS RN: 467-79-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H24N2O
MOLECULAR WEIGHT: 272.38526
SMILES: C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C
Structure:
CAS RN: 28647-38-3
CAS Name: nitriloammonium
OPENEYE Name: nitridoammonium
IUPAC Name: azanylidyneazanium
SYSTEMATIC NAME: azanylidyneazanium
MOLECULAR FORMULA: HN2+
MOLECULAR WEIGHT: 29.02134
SMILES: [NH+]#N
Structure:
CAS RN: 7236-90-0
CAS Name: tetrafluorophosphonium
OPENEYE Name: tetrafluorophosphonium
IUPAC Name: tetrafluorophosphanium
SYSTEMATIC NAME: tetrakis(fluoranyl)phosphanium
MOLECULAR FORMULA: F4P+
MOLECULAR WEIGHT: 106.967374
SMILES: F[P+](F)(F)F
Structure:
CAS RN: 17272-66-1
CAS Name: (Z)-4-oxo-2-penten-2-olate
OPENEYE Name: (Z)-4-oxopent-2-en-2-olate
IUPAC Name: (Z)-4-oxopent-2-en-2-olate
SYSTEMATIC NAME: (Z)-4-oxidanylidenepent-2-en-2-olate
MOLECULAR FORMULA: C5H7O2-
MOLECULAR WEIGHT: 99.10788
SMILES: C/C(=C/C(=O)C)/[O-]
Structure:
CAS RN: 53112-54-2
CAS Name: tellurate
OPENEYE Name: tellurate
IUPAC Name: tellurate
SYSTEMATIC NAME: tellurate
MOLECULAR FORMULA: O4Te-2
MOLECULAR WEIGHT: 191.5976
SMILES: [O-][Te](=O)(=O)[O-]
Structure:
CAS RN: 7440-41-7
CAS Name: beryllium
OPENEYE Name: beryllium
IUPAC Name: beryllium
SYSTEMATIC NAME: beryllium
MOLECULAR FORMULA: Be
MOLECULAR WEIGHT: 9.012182
SMILES: [Be]
Structure:
CAS RN: 57044-25-4
CAS Name: [(2R)-2-oxiranyl]methanol
OPENEYE Name: [(2R)-oxiran-2-yl]methanol
IUPAC Name: [(2R)-oxiran-2-yl]methanol
SYSTEMATIC NAME: [(2R)-oxiran-2-yl]methanol
MOLECULAR FORMULA: C3H6O2
MOLECULAR WEIGHT: 74.07854
SMILES: C1[C@H](O1)CO
Structure:
CAS RN: 60456-23-7
CAS Name: [(2R)-2-oxiranyl]methanol
OPENEYE Name: [(2R)-oxiran-2-yl]methanol
IUPAC Name: [(2R)-oxiran-2-yl]methanol
SYSTEMATIC NAME: [(2R)-oxiran-2-yl]methanol
MOLECULAR FORMULA: C3H6O2
MOLECULAR WEIGHT: 74.07854
SMILES: C1[C@H](O1)CO
Structure:
CAS RN: 17210-42-3
CAS Name: [(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl] dihydrogen phosphate
OPENEYE Name: [(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate
IUPAC Name: [(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
SYSTEMATIC NAME: [(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl] dihydrogen phosphate
MOLECULAR FORMULA: C5H11O7P
MOLECULAR WEIGHT: 214.110401
SMILES: C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O
Structure:
CAS RN: 664-24-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H23NO2
MOLECULAR WEIGHT: 261.35932
SMILES: C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O
Structure:
CAS RN: 16531-04-7
CAS Name: 1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one
OPENEYE Name: 1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one
IUPAC Name: 1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one
SYSTEMATIC NAME: 1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-8-oxidanyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one
MOLECULAR FORMULA: C28H36N2O5
MOLECULAR WEIGHT: 480.59584
SMILES: CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O
Structure:
CAS RN: 23745-82-6
CAS Name: (1E)-2-(4-hydroxyphenyl)acetaldehyde oxime
OPENEYE Name: (1E)-2-(4-hydroxyphenyl)acetaldehyde oxime
IUPAC Name: 4-[(2E)-2-hydroxyiminoethyl]phenol
SYSTEMATIC NAME: 4-[(2E)-2-hydroxyiminoethyl]phenol
MOLECULAR FORMULA: C8H9NO2
MOLECULAR WEIGHT: 151.16256
SMILES: C1=CC(=CC=C1C/C=N/O)O
Structure:
CAS RN: 7306-96-9
CAS Name: (2R,3S)-2,3,4-trihydroxybutanoic acid
OPENEYE Name: (2R,3S)-2,3,4-trihydroxybutanoic acid
IUPAC Name: (2R,3S)-2,3,4-trihydroxybutanoic acid
SYSTEMATIC NAME: (2R,3S)-2,3,4-tris(oxidanyl)butanoic acid
MOLECULAR FORMULA: C4H8O5
MOLECULAR WEIGHT: 136.10332
SMILES: C([C@@H]([C@H](C(=O)O)O)O)O
Structure:
CAS RN: 2756-89-0
CAS Name: 2,3,4,5-tetrahydropyridine-6-carboxylate
OPENEYE Name: 2,3,4,5-tetrahydropyridine-6-carboxylate
IUPAC Name: 2,3,4,5-tetrahydropyridine-6-carboxylate
SYSTEMATIC NAME: 2,3,4,5-tetrahydropyridine-6-carboxylate
MOLECULAR FORMULA: C6H8NO2-
MOLECULAR WEIGHT: 126.13322
SMILES: C1CCN=C(C1)C(=O)[O-]
Structure:
CAS RN: 2963-87-3
CAS Name: (1R,2R)-1,2-dihydroacenaphthylene-1,2-diol
OPENEYE Name: (1R,2R)-1,2-dihydroacenaphthylene-1,2-diol
IUPAC Name: (1R,2R)-1,2-dihydroacenaphthylene-1,2-diol
SYSTEMATIC NAME: (1R,2R)-1,2-dihydroacenaphthylene-1,2-diol
MOLECULAR FORMULA: C12H10O2
MOLECULAR WEIGHT: 186.2066
SMILES: C1=CC2=C3C(=C1)[C@H]([C@@H](C3=CC=C2)O)O
Structure:
CAS RN: 473-81-4
CAS Name: (2R)-2,3-dihydroxypropanoate
OPENEYE Name: (2R)-2,3-dihydroxypropanoate
IUPAC Name: (2R)-2,3-dihydroxypropanoate
SYSTEMATIC NAME: (2R)-2,3-bis(oxidanyl)propanoate
MOLECULAR FORMULA: C3H5O4-
MOLECULAR WEIGHT: 105.0694
SMILES: C([C@H](C(=O)[O-])O)O
Structure:
CAS RN: 13095-48-2
CAS Name: (2S)-2-hydroxypentanedioate
OPENEYE Name: (2S)-2-hydroxypentanedioate
IUPAC Name: (2S)-2-hydroxypentanedioate
SYSTEMATIC NAME: (2S)-2-oxidanylpentanedioate
MOLECULAR FORMULA: C5H6O5-2
MOLECULAR WEIGHT: 146.09814
SMILES: C(CC(=O)[O-])[C@@H](C(=O)[O-])O
Structure:
CAS RN: 815-89-4
CAS Name: (2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid
OPENEYE Name: (2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxo-hexanoic acid
IUPAC Name: (2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid
SYSTEMATIC NAME: (2R,3S,4S)-2,3,4,6-tetrakis(oxidanyl)-5-oxidanylidene-hexanoic acid
MOLECULAR FORMULA: C6H10O7
MOLECULAR WEIGHT: 194.1394
SMILES: C(C(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
Structure:
CAS RN: 17199-29-0
CAS Name: (2S)-2-hydroxy-2-phenylacetate
OPENEYE Name: (2S)-2-hydroxy-2-phenyl-acetate
IUPAC Name: (2S)-2-hydroxy-2-phenylacetate
SYSTEMATIC NAME: (2S)-2-oxidanyl-2-phenyl-ethanoate
MOLECULAR FORMULA: C8H7O3-
MOLECULAR WEIGHT: 151.13938
SMILES: C1=CC=C(C=C1)[C@@H](C(=O)[O-])O
Structure:
CAS RN: 7440-70-2
CAS Name: calcium
OPENEYE Name: calcium
IUPAC Name: calcium
SYSTEMATIC NAME: calcium
MOLECULAR FORMULA: Ca
MOLECULAR WEIGHT: 40.078
SMILES: [Ca]
Structure:
CAS RN: 7789-78-8
CAS Name: calcium
OPENEYE Name: calcium
IUPAC Name: calcium
SYSTEMATIC NAME: calcium
MOLECULAR FORMULA: Ca
MOLECULAR WEIGHT: 40.078
SMILES: [Ca]
Structure:
CAS RN: 8047-59-4
CAS Name: calcium
OPENEYE Name: calcium
IUPAC Name: calcium
SYSTEMATIC NAME: calcium
MOLECULAR FORMULA: Ca
MOLECULAR WEIGHT: 40.078
SMILES: [Ca]
Structure:
CAS RN: 35656-49-6
CAS Name: 3-(1H-indol-3-yl)-2-oxopropanoate
OPENEYE Name: 3-(1H-indol-3-yl)-2-oxo-propanoate
IUPAC Name: 3-(1H-indol-3-yl)-2-oxopropanoate
SYSTEMATIC NAME: 3-(1H-indol-3-yl)-2-oxidanylidene-propanoate
MOLECULAR FORMULA: C11H8NO3-
MOLECULAR WEIGHT: 202.18612
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)[O-]
Structure:
CAS RN: 60-33-3
CAS Name: (9Z,12Z)-octadeca-9,12-dienoate
OPENEYE Name: (9Z,12Z)-octadeca-9,12-dienoate
IUPAC Name: (9Z,12Z)-octadeca-9,12-dienoate
SYSTEMATIC NAME: (9Z,12Z)-octadeca-9,12-dienoate
MOLECULAR FORMULA: C18H31O2-
MOLECULAR WEIGHT: 279.43754
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
Structure:
CAS RN: 1509-85-9
CAS Name: (9Z,12Z)-octadeca-9,12-dienoate
OPENEYE Name: (9Z,12Z)-octadeca-9,12-dienoate
IUPAC Name: (9Z,12Z)-octadeca-9,12-dienoate
SYSTEMATIC NAME: (9Z,12Z)-octadeca-9,12-dienoate
MOLECULAR FORMULA: C18H31O2-
MOLECULAR WEIGHT: 279.43754
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
Structure:
CAS RN: 590-96-5
CAS Name: (E)-hydroxymethylimino-methyl-oxidoammonium
OPENEYE Name: (E)-hydroxymethylimino-methyl-oxido-ammonium
IUPAC Name: (E)-hydroxymethylimino-methyl-oxidoazanium
SYSTEMATIC NAME: (E)-hydroxymethylimino-methyl-oxidanidyl-azanium
MOLECULAR FORMULA: C2H6N2O2
MOLECULAR WEIGHT: 90.08124
SMILES: C/[N+](=N\CO)/[O-]
Structure:
CAS RN: 81-25-4
CAS Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
OPENEYE Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SYSTEMATIC NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
MOLECULAR FORMULA: C24H39O5-
MOLECULAR WEIGHT: 407.56346
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Structure:
CAS RN: 55508-12-8
CAS Name: (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxy-1-cyclohexa-1,5-dienecarboxylate
OPENEYE Name: (3R,4R)-3-(1-carboxylatovinyloxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylate
IUPAC Name: (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
SYSTEMATIC NAME: (3R,4R)-3-(3-oxidanidyl-3-oxidanylidene-prop-1-en-2-yl)oxy-4-oxidanyl-cyclohexa-1,5-diene-1-carboxylate
MOLECULAR FORMULA: C10H8O6-2
MOLECULAR WEIGHT: 224.16692
SMILES: C=C(C(=O)[O-])O[C@@H]1C=C(C=C[C@H]1O)C(=O)[O-]
Structure:
CAS RN: 142-42-7
CAS Name: (E)-2-butenedioate
OPENEYE Name: (E)-but-2-enedioate
IUPAC Name: (E)-but-2-enedioate
SYSTEMATIC NAME: (E)-but-2-enedioate
MOLECULAR FORMULA: C4H2O4-2
MOLECULAR WEIGHT: 114.05628
SMILES: C(=C/C(=O)[O-])\C(=O)[O-]
Structure:
CAS RN: 126-49-8
CAS Name: 1-(2-carboxylato-2-oxoethyl)-4-hydroxy-1-cyclohexa-2,5-dienecarboxylate
OPENEYE Name: 1-(2-carboxylato-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylate
IUPAC Name: 1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate
SYSTEMATIC NAME: 1-[3-oxidanidyl-2,3-bis(oxidanylidene)propyl]-4-oxidanyl-cyclohexa-2,5-diene-1-carboxylate
MOLECULAR FORMULA: C10H8O6-2
MOLECULAR WEIGHT: 224.16692
SMILES: C1=CC(C=CC1O)(CC(=O)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 6893-26-1
CAS Name: (2R)-2-ammoniopentanedioate
OPENEYE Name: (2R)-2-azaniumylpentanedioate
IUPAC Name: (2R)-2-azaniumylpentanedioate
SYSTEMATIC NAME: (2R)-2-azaniumylpentanedioate
MOLECULAR FORMULA: C5H8NO4-
MOLECULAR WEIGHT: 146.12132
SMILES: C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+]
Structure:
CAS RN: 530-59-6
CAS Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate
OPENEYE Name: (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
IUPAC Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SYSTEMATIC NAME: (E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoate
MOLECULAR FORMULA: C11H11O5-
MOLECULAR WEIGHT: 223.20204
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)[O-]
Structure:
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