CAS RN: 61826-89-9
CAS Name: (E)-1-[2-hydroxy-6-methoxy-4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
OPENEYE Name: (E)-1-[2-hydroxy-6-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
IUPAC Name: (E)-1-[2-hydroxy-6-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SYSTEMATIC NAME: (E)-1-[4-[(3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methoxy-6-oxidanyl-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
MOLECULAR FORMULA: C22H24O10
MOLECULAR WEIGHT: 448.41996
SMILES: COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Structure:
CAS RN: 61799-76-6
CAS Name: butanoic acid [6-[[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-3-oxanyl]oxy]-4-hydroxy-2,4-dimethyl-3-oxanyl] ester
OPENEYE Name: [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] butanoate
IUPAC Name: [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
SYSTEMATIC NAME: [6-[4-(dimethylamino)-6-[[(10Z,12E)-5-methoxy-9,16-dimethyl-4,14-bis(oxidanyl)-2-oxidanylidene-7-(2-oxidanylideneethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-2-methyl-5-oxidanyl-oxan-3-yl]oxy-2,4-dimethyl-4-oxidanyl-oxan-3-yl] butanoate
MOLECULAR FORMULA: C39H65NO14
MOLECULAR WEIGHT: 771.9317
SMILES: CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(/C=C\C=C\C(CC(OC(=O)CC(C3OC)O)C)O)C)CC=O)C)C
Structure:
CAS RN: 61219-81-6
CAS Name: (5E,7Z)-10-ethyl-14,18-dihydroxy-9-(hydroxymethyl)-3,7,15-trimethyl-11,17-dioxabicyclo[14.3.0]nonadeca-5,7-diene-4,12-dione
OPENEYE Name: (5E,7Z)-10-ethyl-14,18-dihydroxy-9-(hydroxymethyl)-3,7,15-trimethyl-11,17-dioxabicyclo[14.3.0]nonadeca-5,7-diene-4,12-dione
IUPAC Name: (5E,7Z)-10-ethyl-14,18-dihydroxy-9-(hydroxymethyl)-3,7,15-trimethyl-11,17-dioxabicyclo[14.3.0]nonadeca-5,7-diene-4,12-dione
SYSTEMATIC NAME: (5E,7Z)-10-ethyl-9-(hydroxymethyl)-3,7,15-trimethyl-14,18-bis(oxidanyl)-11,17-dioxabicyclo[14.3.0]nonadeca-5,7-diene-4,12-dione
MOLECULAR FORMULA: C23H36O7
MOLECULAR WEIGHT: 424.52774
SMILES: CCC1C(/C=C(\C=C\C(=O)C(CC2CC(OC2C(C(CC(=O)O1)O)C)O)C)/C)CO
Structure:
CAS RN: 61040-13-9
CAS Name: 2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid trihydrobromide
OPENEYE Name: 2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid trihydrobromide
IUPAC Name: 2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid trihydrobromide
SYSTEMATIC NAME: 2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]ethanoic acid trihydrobromide
MOLECULAR FORMULA: C16H31Br3N4O4
MOLECULAR WEIGHT: 583.15374
SMILES: C1CN(/C=C\CNC1)CC(=O)O.C1CN(/C=C\CNC1)CC(=O)O.Br.Br.Br
Structure:
CAS RN: 175773-90-7
CAS Name: acetic acid [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-2-benzopyran-8-yl] ester
OPENEYE Name: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
IUPAC Name: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SYSTEMATIC NAME: [5-chloranyl-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-7-oxidanyl-6-oxidanylidene-8,8a-dihydro-1H-isochromen-8-yl] ethanoate
MOLECULAR FORMULA: C21H27ClO5
MOLECULAR WEIGHT: 394.88908
SMILES: CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(C2CO1)OC(=O)C)(C)O)Cl
Structure:
CAS RN: 175448-30-3
CAS Name: acetic acid [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8a-hydroxy-7-methyl-6,8-dioxo-1H-2-benzopyran-7-yl] ester
OPENEYE Name: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-7-yl] acetate
IUPAC Name: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-7-yl] acetate
SYSTEMATIC NAME: [5-chloranyl-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8a-oxidanyl-6,8-bis(oxidanylidene)-1H-isochromen-7-yl] ethanoate
MOLECULAR FORMULA: C21H25ClO6
MOLECULAR WEIGHT: 408.8726
SMILES: CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(=O)C2(CO1)O)(C)OC(=O)C)Cl
Structure:
CAS RN: 167173-91-3
CAS Name: acetic acid [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxo-7-isoquinolinyl] ester
OPENEYE Name: [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxo-7-isoquinolyl] acetate
IUPAC Name: [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
SYSTEMATIC NAME: [(7R)-5-chloranyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] ethanoate
MOLECULAR FORMULA: C23H28ClNO5
MOLECULAR WEIGHT: 433.92512
SMILES: CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCO)(C)OC(=O)C)Cl
Structure:
CAS RN: 60659-91-8
CAS Name: 2-amino-3-hydroxy-3-oxo-1-propanethiolate; cobalt(3+); [5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] 1-[[1-oxo-3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,
OPENEYE Name: cobaltic; 2-amino-3-hydroxy-3-oxo-propane-1-thiolate; [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-
IUPAC Name: 2-amino-3-hydroxy-3-oxopropane-1-thiolate; cobalt(3+); [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17
SYSTEMATIC NAME: 2-azanyl-3-oxidanyl-3-oxidanylidene-propane-1-thiolate; cobalt(3+); [5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3
MOLECULAR FORMULA: C65H94CoN14O16PS
MOLECULAR WEIGHT: 1449.498021
SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.C(C(C(=O)O)N)[S-].[Co+3]
Structure:
CAS RN: 59734-22-4
CAS Name: (5E,10E)-9,12-dihydroxy-8-(1-hydroxy-3-oxopropyl)heptadeca-5,10-dienoic acid
OPENEYE Name: (5E,10E)-9,12-dihydroxy-8-(1-hydroxy-3-oxo-propyl)heptadeca-5,10-dienoic acid
IUPAC Name: (5E,10E)-9,12-dihydroxy-8-(1-hydroxy-3-oxopropyl)heptadeca-5,10-dienoic acid
SYSTEMATIC NAME: (5E,10E)-9,12-bis(oxidanyl)-8-(1-oxidanyl-3-oxidanylidene-propyl)heptadeca-5,10-dienoic acid
MOLECULAR FORMULA: C20H34O6
MOLECULAR WEIGHT: 370.48036
SMILES: CCCCCC(/C=C/C(C(C/C=C/CCCC(=O)O)C(CC=O)O)O)O
Structure:
CAS RN: 59275-17-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H27NO4S
MOLECULAR WEIGHT: 425.54048
SMILES: CC1CC2=CC=CC=C2C(=C3CCN(CC3)C)C4=C1SC=C4.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 59137-48-3
CAS Name: (2Z,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18Z,20Z)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
OPENEYE Name: (2Z,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18Z,20Z)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
IUPAC Name: (2Z,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18Z,20Z)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
SYSTEMATIC NAME: (2Z,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18Z,20Z)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
MOLECULAR FORMULA: C30H38O
MOLECULAR WEIGHT: 414.62212
SMILES: CC(=C/C=C\C(=C/C=C\C(=C/C=C\C=C(\C)/C=C\C=C(\C)/C=C\C=C(\C)/C=O)\C)\C)C
Structure:
CAS RN: 59057-70-4
CAS Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal
OPENEYE Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal
IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal
SYSTEMATIC NAME: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal
MOLECULAR FORMULA: C30H40O
MOLECULAR WEIGHT: 416.638
SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)C
Structure:
CAS RN: 57755-79-0
CAS Name: 7-[(1R,2S)-2-[(Z)-1-hydroxyoct-2-enyl]-5-oxocyclopentyl]heptanoic acid
OPENEYE Name: 7-[(1R,2S)-2-[(Z)-1-hydroxyoct-2-enyl]-5-oxo-cyclopentyl]heptanoic acid
IUPAC Name: 7-[(1R,2S)-2-[(Z)-1-hydroxyoct-2-enyl]-5-oxocyclopentyl]heptanoic acid
SYSTEMATIC NAME: 7-[(1R,5S)-2-oxidanylidene-5-[(Z)-1-oxidanyloct-2-enyl]cyclopentyl]heptanoic acid
MOLECULAR FORMULA: C20H34O4
MOLECULAR WEIGHT: 338.48156
SMILES: CCCCC/C=C\C([C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)O
Structure:
CAS RN: 57213-51-1
CAS Name: 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]-2-oxolanone
OPENEYE Name: 5-[(E)-3-isopropyl-6-oxo-hept-1-enyl]-5-methyl-tetrahydrofuran-2-one
IUPAC Name: 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
SYSTEMATIC NAME: 5-methyl-5-[(E)-6-oxidanylidene-3-propan-2-yl-hept-1-enyl]oxolan-2-one
MOLECULAR FORMULA: C15H24O3
MOLECULAR WEIGHT: 252.34926
SMILES: CC(C)C(CCC(=O)C)/C=C/C1(CCC(=O)O1)C
Structure:
CAS RN: 56456-66-7
CAS Name: cobalt(3+); 3-[(5Z,10Z,15Z)-17-(2-cyanoethyl)-2,7,18-tris(2-methoxy-2-oxoethyl)-3,13-bis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid methyl ester; dicyanide
OPENEYE Name: cobaltic methyl 3-[(5Z,10Z,15Z)-17-(2-cyanoethyl)-2,7,18-tris(2-methoxy-2-oxo-ethyl)-3,13-bis(3-methoxy-3-oxo-propyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate dicyanide
IUPAC Name: cobalt(3+); methyl 3-[(5Z,10Z,15Z)-17-(2-cyanoethyl)-2,7,18-tris(2-methoxy-2-oxoethyl)-3,13-bis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate; dicyanide
SYSTEMATIC NAME: cobalt(3+); methyl 3-[(5Z,10Z,15Z)-17-(2-cyanoethyl)-2,7,18-tris(2-methoxy-2-oxidanylidene-ethyl)-3,13-bis(3-methoxy-3-oxidanylidene-propyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate; dicyanide
MOLECULAR FORMULA: C53H70CoN7O12
MOLECULAR WEIGHT: 1056.0958
SMILES: C/C/1=C/2\C(C(C([N-]2)C3(C(C(C(=N3)/C(=C\4/C(C(C(=N4)/C=C\5/C(C(C1=N5)CCC(=O)OC)(C)C)CCC(=O)OC)(C)CC(=O)OC)/C)CCC(=O)OC)(C)CC(=O)OC)C)CC(=O)OC)(C)CCC#N.[C-]#N.[C-]#N.[Co+3]
Structure:
CAS RN: 56083-50-2
CAS Name: (6R,7S)-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxoprop-2-enoxy]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OPENEYE Name: (6R,7S)-7-[[(5R)-5-amino-5-carboxy-pentanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-prop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Name: (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SYSTEMATIC NAME: (6R,7S)-7-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-3-[[(Z)-3-[3,4-bis(oxidanyl)phenyl]-2-methoxy-prop-2-enoyl]oxymethyl]-7-methoxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
MOLECULAR FORMULA: C25H29N3O12S
MOLECULAR WEIGHT: 595.57566
SMILES: CO/C(=C\C1=CC(=C(C=C1)O)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC2)C(=O)O
Structure:
CAS RN: 55968-21-3
CAS Name: (8Z,11Z,14Z)-eicosa-8,11,14-trienoic acid ethyl ester
OPENEYE Name: ethyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
IUPAC Name: ethyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SYSTEMATIC NAME: ethyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
MOLECULAR FORMULA: C22H38O2
MOLECULAR WEIGHT: 334.53592
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC
Structure:
CAS RN: 55806-18-3
CAS Name: (E)-2-butenedioic acid; N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl]acetamide
OPENEYE Name: fumaric acid; N-[4-[2-hydroxy-3-(isopropylamino)propoxy]-2,3,6-trimethyl-phenyl]acetamide
IUPAC Name: (E)-but-2-enedioic acid; N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl]acetamide
SYSTEMATIC NAME: (E)-but-2-enedioic acid; N-[2,3,6-trimethyl-4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]ethanamide
MOLECULAR FORMULA: C21H32N2O7
MOLECULAR WEIGHT: 424.48798
SMILES: CC1=CC(=C(C(=C1NC(=O)C)C)C)OCC(CNC(C)C)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 55511-85-8
CAS Name: (6R,6aS,8E)-8-ethylidene-3,6-dihydroxy-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
OPENEYE Name: (6R,6aS,8E)-8-ethylidene-3,6-dihydroxy-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
IUPAC Name: (6R,6aS,8E)-8-ethylidene-3,6-dihydroxy-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SYSTEMATIC NAME: (6R,6aS,8E)-8-ethylidene-2-methoxy-3,6-bis(oxidanyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
MOLECULAR FORMULA: C15H18N2O4
MOLECULAR WEIGHT: 290.31442
SMILES: C/C=C/1\C[C@H]2[C@H](NC3=CC(=C(C=C3C(=O)N2C1)OC)O)O
Structure:
CAS RN: 57513-77-6
CAS Name: N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
OPENEYE Name: N-[(Z)-(2,6-dichlorophenyl)methyleneamino]-1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
IUPAC Name: N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
SYSTEMATIC NAME: N-[(Z)-[2,6-bis(chloranyl)phenyl]methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
MOLECULAR FORMULA: C11H13Cl3N4
MOLECULAR WEIGHT: 307.60672
SMILES: C1CNC(=NC1)N/N=C\C2=C(C=CC=C2Cl)Cl.Cl
Structure:
CAS RN: 55078-26-7
CAS Name: acetic acid [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] ester
OPENEYE Name: [(5E,11E)-3-acetoxytrideca-5,11-dien-7,9-diynyl] acetate
IUPAC Name: [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate
SYSTEMATIC NAME: [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] ethanoate
MOLECULAR FORMULA: C17H20O4
MOLECULAR WEIGHT: 288.3383
SMILES: C/C=C/C#CC#C/C=C/CC(CCOC(=O)C)OC(=O)C
Structure:
CAS RN: 54845-97-5
CAS Name: (2R)-2-[[(E)-1-oxo-3-phenylprop-2-enyl]thio]-3-phenylpropanoic acid
OPENEYE Name: (2R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]sulfanyl-propanoic acid
IUPAC Name: (2R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]sulfanylpropanoic acid
SYSTEMATIC NAME: (2R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]sulfanyl-propanoic acid
MOLECULAR FORMULA: C18H16O3S
MOLECULAR WEIGHT: 312.38284
SMILES: C1=CC=C(C=C1)C[C@H](C(=O)O)SC(=O)/C=C/C2=CC=CC=C2
Structure:
CAS RN: 54443-06-0
CAS Name: (E)-7-[(1R,2R,3R)-2-[(E,3S)-5-ethyl-3-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-heptenoic acid
OPENEYE Name: (E)-7-[(1R,2R,3R)-2-[(E,3S)-5-ethyl-3-hydroxy-oct-1-enyl]-3-hydroxy-5-oxo-cyclopentyl]hept-2-enoic acid
IUPAC Name: (E)-7-[(1R,2R,3R)-2-[(E,3S)-5-ethyl-3-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid
SYSTEMATIC NAME: (E)-7-[(1R,2R,3R)-2-[(E,3S)-5-ethyl-3-oxidanyl-oct-1-enyl]-3-oxidanyl-5-oxidanylidene-cyclopentyl]hept-2-enoic acid
MOLECULAR FORMULA: C22H36O5
MOLECULAR WEIGHT: 380.51824
SMILES: CCCC(CC)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)O
Structure:
CAS RN: 54364-09-9
CAS Name: (Z)-2-butenedioic acid; propanoic acid [3-[(dimethylamino)methyl]-1,2-diphenylbut-3-en-2-yl] ester
OPENEYE Name: [1-benzyl-2-[(dimethylamino)methyl]-1-phenyl-allyl] propanoate; maleic acid
IUPAC Name: (Z)-but-2-enedioic acid; [3-[(dimethylamino)methyl]-1,2-diphenylbut-3-en-2-yl] propanoate
SYSTEMATIC NAME: (Z)-but-2-enedioic acid; [3-[(dimethylamino)methyl]-1,2-diphenyl-but-3-en-2-yl] propanoate
MOLECULAR FORMULA: C26H31NO6
MOLECULAR WEIGHT: 453.52744
SMILES: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(=C)CN(C)C.C(=C\C(=O)O)\C(=O)O
Structure:
CAS RN: 53702-48-0
CAS Name: octadecanoic acid [(2S)-3-hydroxy-2-[(Z)-1-oxooctadec-9-enoxy]propyl] ester
OPENEYE Name: [(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] octadecanoate
IUPAC Name: [(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SYSTEMATIC NAME: [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-oxidanyl-propyl] octadecanoate
MOLECULAR FORMULA: C39H74O5
MOLECULAR WEIGHT: 623.00186
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
Structure:
CAS RN: 53488-17-8
CAS Name: (E)-N,N-dimethyl-4-oxo-2-dodecenamide
OPENEYE Name: (E)-N,N-dimethyl-4-oxo-dodec-2-enamide
IUPAC Name: (E)-N,N-dimethyl-4-oxododec-2-enamide
SYSTEMATIC NAME: (E)-N,N-dimethyl-4-oxidanylidene-dodec-2-enamide
MOLECULAR FORMULA: C14H25NO2
MOLECULAR WEIGHT: 239.3538
SMILES: CCCCCCCCC(=O)/C=C/C(=O)N(C)C
Structure:
CAS RN: 53215-86-4
CAS Name: (E)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-propenamide
OPENEYE Name: (E)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
IUPAC Name: (E)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
SYSTEMATIC NAME: (E)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
MOLECULAR FORMULA: C11H13N5O
MOLECULAR WEIGHT: 231.25382
SMILES: C1=C(NC=N1)CCNC(=O)/C=C/C2=CN=CN2
Structure:
CAS RN: 52212-84-7
CAS Name: 3-[(2E,4E,6E)-7-[(3R,4S)-5-[(2R,3R,4E,6E)-8-amino-3-methoxy-4-methylocta-4,6-dien-2-yl]-3,4-dihydroxy-2-oxolanyl]-2-methyl-1-oxohepta-2,4,6-trienyl]-2-hydroxy-1-methyl-4-pyridinone
OPENEYE Name: 3-[(2E,4E,6E)-7-[(3R,4S)-5-[(1R,2R,3E,5E)-7-amino-2-methoxy-1,3-dimethyl-hepta-3,5-dienyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-methyl-hepta-2,4,6-trienoyl]-2-hydroxy-1-methyl-pyridin-4-one
IUPAC Name: 3-[(2E,4E,6E)-7-[(3R,4S)-5-[(2R,3R,4E,6E)-8-amino-3-methoxy-4-methylocta-4,6-dien-2-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylhepta-2,4,6-trienoyl]-2-hydroxy-1-methylpyridin-4-one
SYSTEMATIC NAME: 3-[(2E,4E,6E)-7-[(3R,4S)-5-[(2R,3R,4E,6E)-8-azanyl-3-methoxy-4-methyl-octa-4,6-dien-2-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-methyl-hepta-2,4,6-trienoyl]-1-methyl-2-oxidanyl-pyridin-4-one
MOLECULAR FORMULA: C28H38N2O7
MOLECULAR WEIGHT: 514.61052
SMILES: C[C@@H](C1[C@H]([C@H](C(O1)/C=C/C=C/C=C(\C)/C(=O)C2=C(N(C=CC2=O)C)O)O)O)[C@H](/C(=C/C=C/CN)/C)OC
Structure:
CAS RN: 51704-40-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H18N2O
MOLECULAR WEIGHT: 242.31622
SMILES: C/C(=C\[C@@H]1[C@@H](CC2=CNC3=CC=CC1=C23)N)/CO
Structure:
CAS RN: 51504-03-1
CAS Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
OPENEYE Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1S,2S,4S)-2-hydroxy-1,4,5-trimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
IUPAC Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SYSTEMATIC NAME: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S,5S)-5,6-dimethyl-3-oxidanyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
MOLECULAR FORMULA: C28H46O2
MOLECULAR WEIGHT: 414.66364
SMILES: C[C@@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C)O)C(C)C
Structure:
CAS RN: 51299-87-7
CAS Name: (Z,2S,10S)-2,10-diamino-5-[[(5S)-5-amino-5-carboxypentyl]iminomethyl]-5-undecenedioic acid
OPENEYE Name: (Z,2S,10S)-2,10-diamino-5-[[(5S)-5-amino-5-carboxy-pentyl]iminomethyl]undec-5-enedioic acid
IUPAC Name: (Z,2S,10S)-2,10-diamino-5-[[(5S)-5-amino-5-carboxypentyl]iminomethyl]undec-5-enedioic acid
SYSTEMATIC NAME: (Z,2S,10S)-2,10-bis(azanyl)-5-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]iminomethyl]undec-5-enedioic acid
MOLECULAR FORMULA: C18H32N4O6
MOLECULAR WEIGHT: 400.46988
SMILES: C(CCN=C/C(=C\CCC[C@@H](C(=O)O)N)/CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
Structure:
CAS RN: 51038-73-4
CAS Name: (2E,4E,6E,8E)-3,7-dimethyl-N-[1-(1-naphthalenyl)ethyl]-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenimine
OPENEYE Name: (2E,4E,6E,8E)-3,7-dimethyl-N-[1-(1-naphthyl)ethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-N-(1-naphthalen-1-ylethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
SYSTEMATIC NAME: (2E,4E,6E,8E)-3,7-dimethyl-N-(1-naphthalen-1-ylethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
MOLECULAR FORMULA: C32H39N
MOLECULAR WEIGHT: 437.65876
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=NC(C)C2=CC=CC3=CC=CC=C32)/C)/C
Structure:
CAS RN: 51023-58-6
CAS Name: 3-[(3E,7E)-3,7-dimethyl-9-[(E)-prop-1-enoxy]nona-3,7-dienyl]-2,2-dimethyloxirane
OPENEYE Name: 3-[(3E,7E)-3,7-dimethyl-9-[(E)-prop-1-enoxy]nona-3,7-dienyl]-2,2-dimethyl-oxirane
IUPAC Name: 3-[(3E,7E)-3,7-dimethyl-9-[(E)-prop-1-enoxy]nona-3,7-dienyl]-2,2-dimethyloxirane
SYSTEMATIC NAME: 3-[(3E,7E)-3,7-dimethyl-9-[(E)-prop-1-enoxy]nona-3,7-dienyl]-2,2-dimethyl-oxirane
MOLECULAR FORMULA: C18H30O2
MOLECULAR WEIGHT: 278.4296
SMILES: C/C=C/OC/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)C
Structure:
CAS RN: 51018-08-7
CAS Name: (8R,9S,13S,14S)-17-ethynyl-17-hydroxy-13-methyl-10-[(E)-prop-1-enyl]-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
OPENEYE Name: (8R,9S,13S,14S)-17-ethynyl-17-hydroxy-13-methyl-10-[(E)-prop-1-enyl]-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
IUPAC Name: (8R,9S,13S,14S)-17-ethynyl-17-hydroxy-13-methyl-10-[(E)-prop-1-enyl]-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8R,9S,13S,14S)-17-ethynyl-13-methyl-17-oxidanyl-10-[(E)-prop-1-enyl]-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C23H26O2
MOLECULAR WEIGHT: 334.45134
SMILES: C/C=C/C12C=CC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4(C#C)O)C
Structure:
CAS RN: 50655-06-6
CAS Name: diethyl-[2-[[(E)-1-oxo-3-phenylprop-2-enyl]thio]ethyl]-(phenylmethyl)ammonium bromide
OPENEYE Name: benzyl-diethyl-[2-[(E)-3-phenylprop-2-enoyl]sulfanylethyl]ammonium bromide
IUPAC Name: benzyl-diethyl-[2-[(E)-3-phenylprop-2-enoyl]sulfanylethyl]azanium bromide
SYSTEMATIC NAME: diethyl-(phenylmethyl)-[2-[(E)-3-phenylprop-2-enoyl]sulfanylethyl]azanium bromide
MOLECULAR FORMULA: C22H28BrNOS
MOLECULAR WEIGHT: 434.43282
SMILES: CC[N+](CC)(CCSC(=O)/C=C/C1=CC=CC=C1)CC2=CC=CC=C2.[Br-]
Structure:
CAS RN: 49852-77-9
CAS Name: 2-methyl-3-[(2Z,14Z,18Z,22Z,26Z,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,14,18,22,26,30,34-heptaenyl]naphthalene-1,4-dione
OPENEYE Name: 2-methyl-3-[(2Z,14Z,18Z,22Z,26Z,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,14,18,22,26,30,34-heptaenyl]naphthalene-1,4-dione
IUPAC Name: 2-methyl-3-[(2Z,14Z,18Z,22Z,26Z,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,14,18,22,26,30,34-heptaenyl]naphthalene-1,4-dione
SYSTEMATIC NAME: 2-methyl-3-[(2Z,14Z,18Z,22Z,26Z,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,14,18,22,26,30,34-heptaenyl]naphthalene-1,4-dione
MOLECULAR FORMULA: C56H84O2
MOLECULAR WEIGHT: 789.26496
SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CCCC(C)CCCC(C)CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CCC=C(C)C
Structure:
CAS RN: 43219-27-8
CAS Name: (2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenamine
OPENEYE Name: (2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
IUPAC Name: (2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SYSTEMATIC NAME: (2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
MOLECULAR FORMULA: C20H31N
MOLECULAR WEIGHT: 285.46684
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C/CN)\C)/C
Structure:
CAS RN: 42763-68-8
CAS Name: (1R,3'S,3aR,6'aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-3'-spiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,1'-2,3,4,5,6,6a-hexahydro-1aH-cyclopropa[a]indene]ol
OPENEYE Name: (1R,3'S,3aR,6'aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]spiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,1'-2,3,4,5,6,6a-hexahydro-1aH-cyclopropa[a]indene]-3'-ol
IUPAC Name: (1R,3'S,3aR,6'aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,1'-2,3,4,5,6,6a-hexahydro-1aH-cyclopropa[a]indene]-3'-ol
SYSTEMATIC NAME: (1R,3'S,3aR,6'aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-spiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,1'-2,3,4,5,6,6a-hexahydro-1aH-cyclopropa[a]indene]-3'-ol
MOLECULAR FORMULA: C28H44O
MOLECULAR WEIGHT: 396.64836
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC23[C@@H]4C3C5=C(C4)CC[C@@H](C5)O)C
Structure:
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