CAS RN: 143557-93-1
CAS Name: (2S,4S)-2-amino-5-[[(2R,3S,6S,9S,10R)-9-[(carboxymethylamino)-oxomethyl]-10-ethyl-2,13-dihydroxy-10-methyl-3-(methylamino)-4,7-dioxo-6-propan-2-yl-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-hydroxypentanoic acid
OPENEYE Name: (2S,4S)-2-amino-5-[[(2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-6-isopropyl-10-methyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-hydroxy-pentanoic acid
IUPAC Name: (2S,4S)-2-amino-5-[[(2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-10-methyl-3-(methylamino)-4,7-dioxo-6-propan-2-yl-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-hydroxypentanoic acid
SYSTEMATIC NAME: (2S,4S)-2-azanyl-5-[[(2R,3S,6S,9S,10R)-10-ethyl-9-(2-hydroxy-2-oxoethylcarbamoyl)-10-methyl-3-(methylamino)-2,13-bis(oxidanyl)-4,7-bis(oxidanylidene)-6-propan-2-yl-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-oxidanyl-pentan
MOLECULAR FORMULA: C28H43N5O12S
MOLECULAR WEIGHT: 673.73232
SMILES: CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2S(=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
Structure:
CAS RN: 1730-25-2
CAS Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-9-[[(2R)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[(2S,3R,4S,
OPENEYE Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-9-[[(2R)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5
IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-9-[[(2R)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5
SYSTEMATIC NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[[(2R)-6-methyl-5-oxidanyl-4-oxidanylidene-2,3-dihydropyran-2-yl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[
MOLECULAR FORMULA: C54H84O21
MOLECULAR WEIGHT: 1069.23216
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O[C@H]9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Structure:
CAS RN: 143519-54-4
CAS Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-9-[[(2R)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[(2S,3R,4S,
OPENEYE Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-9-[[(2R)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5
IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-9-[[(2R)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5
SYSTEMATIC NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[[(2R)-6-methyl-5-oxidanyl-4-oxidanylidene-2,3-dihydropyran-2-yl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[
MOLECULAR FORMULA: C54H84O21
MOLECULAR WEIGHT: 1069.23216
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O[C@H]9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Structure:
CAS RN: 1692-26-8
CAS Name: 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetic acid
OPENEYE Name: 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxy-propyl]amino]ethoxy]phenoxy]acetic acid
IUPAC Name: 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetic acid
SYSTEMATIC NAME: 2-[4-[2-[[(2S)-2-oxidanyl-3-phenoxy-propyl]amino]ethoxy]phenoxy]ethanoic acid
MOLECULAR FORMULA: C19H23NO6
MOLECULAR WEIGHT: 361.38902
SMILES: C1=CC=C(C=C1)OC[C@H](CNCCOC2=CC=C(C=C2)OCC(=O)O)O
Structure:
CAS RN: 16909-22-1
CAS Name: (3R,6S,12S,15R)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1$l^{4}-thia-4,7,10,13,16-pentazacyclooctadecane-3-carboxylic acid
OPENEYE Name: (3R,6S,12S,15R)-6-(carboxymethyl)-12-(3-guanidinopropyl)-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1$l^{4}-thia-4,7,10,13,16-pentazacyclooctadecane-3-carboxylic acid
IUPAC Name: (3R,6S,12S,15R)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1$l^{4}-thia-4,7,10,13,16-pentazacyclooctadecane-3-carboxylic acid
SYSTEMATIC NAME: (3R,6S,12S,15R)-12-[3-[bis(azanyl)methylideneamino]propyl]-6-(2-hydroxy-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexakis(oxidanylidene)-1$l^{4}-thia-4,7,10,13,16-pentazacyclooctadecane-3-carboxylic acid
MOLECULAR FORMULA: C26H36N8O11S
MOLECULAR WEIGHT: 668.67604
SMILES: C1[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)CS1=O)CC2=CC=C(C=C2)O)CCCN=C(N)N)CC(=O)O)C(=O)O
Structure:
CAS RN: 142609-62-9
CAS Name: (2S,3R)-2,3-dimercapto-4-(3-methylbutoxy)-4-oxobutanoic acid
OPENEYE Name: (2S,3R)-4-isopentyloxy-4-oxo-2,3-bis(sulfanyl)butanoic acid
IUPAC Name: (2S,3R)-4-(3-methylbutoxy)-4-oxo-2,3-bis(sulfanyl)butanoic acid
SYSTEMATIC NAME: (2S,3R)-4-(3-methylbutoxy)-4-oxidanylidene-2,3-bis(sulfanyl)butanoic acid
MOLECULAR FORMULA: C9H16O4S2
MOLECULAR WEIGHT: 252.35094
SMILES: CC(C)CCOC(=O)[C@H]([C@H](C(=O)O)S)S
Structure:
CAS RN: 1655-62-5
CAS Name: (2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynyl-9-purinyl)-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide
OPENEYE Name: (2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynyl-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
IUPAC Name: (2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SYSTEMATIC NAME: (2S,3S,4R,5R)-5-(6-azanyl-2-hex-1-ynyl-purin-9-yl)-N-ethyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
MOLECULAR FORMULA: C18H24N6O4
MOLECULAR WEIGHT: 388.42096
SMILES: CCCCC#CC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC)O)O
Structure:
CAS RN: 1654-86-0
CAS Name: (3S,6R,12S,15R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-(2-methylpropyl)-6-(phenylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
OPENEYE Name: (3S,6R,12S,15R)-6-benzyl-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-isobutyl-3-[(1S)-1-methylpropyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
IUPAC Name: (3S,6R,12S,15R)-6-benzyl-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SYSTEMATIC NAME: (3S,6R,12S,15R)-3-[(2S)-butan-2-yl]-19-heptyl-12-(hydroxymethyl)-15-(2-methylpropyl)-9-[(1R)-1-oxidanylethyl]-6-(phenylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
MOLECULAR FORMULA: C38H61N5O9
MOLECULAR WEIGHT: 731.91904
SMILES: CCCCCCCC1CC(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)[C@@H](C)CC)CC2=CC=CC=C2)[C@@H](C)O)CO)CC(C)C
Structure:
CAS RN: 140873-27-4
CAS Name: 4-amino-N-[2-[[(cyanoamino)-[3-[3-(1-piperidinylmethyl)phenoxy]propylimino]methyl]amino]ethyl]benzamide; oxalic acid
OPENEYE Name: 4-amino-N-[2-[[N-cyano-N'-[3-[3-(1-piperidylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]benzamide; oxalic acid
IUPAC Name: 4-amino-N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]benzamide; oxalic acid
SYSTEMATIC NAME: 4-azanyl-N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]benzamide; ethanedioic acid
MOLECULAR FORMULA: C28H37N7O6
MOLECULAR WEIGHT: 567.63668
SMILES: C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC=C(C=C3)N)NC#N.C(=O)(C(=O)O)O
Structure:
CAS RN: 13753-57-6
CAS Name: 4-(1H-pyrazol-4-ylmethyl)-1H-pyrazole
OPENEYE Name: 4-(1H-pyrazol-4-ylmethyl)-1H-pyrazole
IUPAC Name: 4-(1H-pyrazol-4-ylmethyl)-1H-pyrazole
SYSTEMATIC NAME: 4-(1H-pyrazol-4-ylmethyl)-1H-pyrazole
MOLECULAR FORMULA: C7H8N4
MOLECULAR WEIGHT: 148.16522
SMILES: C1=C(C=NN1)CC2=CNN=C2
Structure:
CAS RN: 16472-23-4
CAS Name: (6R,7R)-3-[[[4-[bis(2-chloroethyl)amino]anilino]-oxomethoxy]methyl]-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OPENEYE Name: (6R,7R)-3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Name: (6R,7R)-3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SYSTEMATIC NAME: (6R,7R)-3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyloxymethyl]-8-oxidanylidene-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
MOLECULAR FORMULA: C27H28Cl2N4O6S
MOLECULAR WEIGHT: 607.50542
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)COC(=O)NC4=CC=C(C=C4)N(CCCl)CCCl
Structure:
CAS RN: 138230-33-8
CAS Name: 2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol; platinum(2+); dichloride
OPENEYE Name: 2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol; platinum(2+); dichloride
IUPAC Name: 2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol; platinum(2+); dichloride
SYSTEMATIC NAME: 2-[1,2-bis(azanyl)-2-(2-hydroxyphenyl)ethyl]phenol; platinum(2+); dichloride
MOLECULAR FORMULA: C14H16Cl2N2O2Pt
MOLECULAR WEIGHT: 510.27304
SMILES: C1=CC=C(C(=C1)C(C(C2=CC=CC=C2O)N)N)O.[Cl-].[Cl-].[Pt+2]
Structure:
CAS RN: 16016-41-4
CAS Name: (3R,6R,11R,14S,20S,23R)-6-acetamido-20-[[4-(aminomethyl)phenyl]methyl]-3-(2-amino-2-oxoethyl)-14-(carboxymethyl)-24,24-dimethyl-2,5,13,16,19,22-hexaoxo-8,9,25-trithia-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
OPENEYE Name: (3R,6R,11R,14S,20S,23R)-6-acetamido-20-[[4-(aminomethyl)phenyl]methyl]-3-(2-amino-2-oxo-ethyl)-14-(carboxymethyl)-24,24-dimethyl-2,5,13,16,19,22-hexaoxo-8,9,25-trithia-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
IUPAC Name: (3R,6R,11R,14S,20S,23R)-6-acetamido-20-[[4-(aminomethyl)phenyl]methyl]-3-(2-amino-2-oxoethyl)-14-(carboxymethyl)-24,24-dimethyl-2,5,13,16,19,22-hexaoxo-8,9,25-trithia-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
SYSTEMATIC NAME: (3R,6R,11R,14S,20S,23R)-6-acetamido-20-[[4-(aminomethyl)phenyl]methyl]-3-(2-azanyl-2-oxidanylidene-ethyl)-14-(2-hydroxy-2-oxoethyl)-24,24-dimethyl-2,5,13,16,19,22-hexakis(oxidanylidene)-8,9,25-trithia-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-car
MOLECULAR FORMULA: C34H47N9O12S3
MOLECULAR WEIGHT: 869.98508
SMILES: CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2C(SCN2C(=O)[C@H](NC1=O)CC(=O)N)(C)C)CC3=CC=C(C=C3)CN)CC(=O)O)C(=O)O
Structure:
CAS RN: 79286-79-6
CAS Name: 3-pyrrolidinamine
OPENEYE Name: pyrrolidin-3-amine
IUPAC Name: pyrrolidin-3-amine
SYSTEMATIC NAME: pyrrolidin-3-amine
MOLECULAR FORMULA: C4H10N2
MOLECULAR WEIGHT: 86.1356
SMILES: C1CNCC1N
Structure:
CAS RN: 15959-40-7
CAS Name: (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4S)-6-hydroxy-4-propan-2-yl-2-oxanyl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
OPENEYE Name: (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4S)-6-hydroxy-4-isopropyl-tetrahydropyran-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
IUPAC Name: (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
SYSTEMATIC NAME: (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-3,4,6,7-tetrakis(oxidanyl)-17-[(1S)-1-[(2R,4S)-6-oxidanyl-4-propan-2-yl-oxan-2-yl]ethyl]-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
MOLECULAR FORMULA: C29H48O7
MOLECULAR WEIGHT: 508.68722
SMILES: C[C@H]([C@H]1C[C@@H](CC(O1)O)C(C)C)[C@H]2CC(=O)[C@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@@H]([C@@H]5[C@@]4(CC[C@H]([C@@H]5O)O)C)O)O)C
Structure:
CAS RN: 158599-52-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H31N7O6S2
MOLECULAR WEIGHT: 601.69764
SMILES: CN1[C@H](C(=O)NCC(=O)N[C@H](C(=O)NC2=CC=CC=C2SSC3=CC=CC=C3C1=O)CC(=O)O)CCCN=C(N)N
Structure:
CAS RN: 135025-12-6
CAS Name: (2S)-2-(hexylthio)-N-[6-methyl-2,4-bis(methylthio)-3-pyridinyl]decanamide
OPENEYE Name: (2S)-2-hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridyl]decanamide
IUPAC Name: (2S)-2-hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide
SYSTEMATIC NAME: (2S)-2-hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide
MOLECULAR FORMULA: C24H42N2OS3
MOLECULAR WEIGHT: 470.79808
SMILES: CCCCCCCC[C@@H](C(=O)NC1=C(N=C(C=C1SC)C)SC)SCCCCCC
Structure:
CAS RN: 15667-24-0
CAS Name: 1-(4-ethoxyphenyl)-2-propanamine hydrochloride
OPENEYE Name: 1-(4-ethoxyphenyl)propan-2-amine hydrochloride
IUPAC Name: 1-(4-ethoxyphenyl)propan-2-amine hydrochloride
SYSTEMATIC NAME: 1-(4-ethoxyphenyl)propan-2-amine hydrochloride
MOLECULAR FORMULA: C11H18ClNO
MOLECULAR WEIGHT: 215.71972
SMILES: CCOC1=CC=C(C=C1)CC(C)N.Cl
Structure:
CAS RN: 15644-93-6
CAS Name: sodium [7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl hydrogen phosphate
OPENEYE Name: sodium [17-(1,5-dimethylhexyl)-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate
IUPAC Name: sodium [7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SYSTEMATIC NAME: sodium [10,13-dimethyl-17-(6-methylheptan-2-yl)-7-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
MOLECULAR FORMULA: C37H59N2NaO9P+
MOLECULAR WEIGHT: 729.835891
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC3CCC4(C5CCC6(C(C5C(C=C4C3)O)CCC6C(C)CCCC(C)C)C)C)O.[Na+]
Structure:
CAS RN: 15590-62-2
CAS Name: (1aR,3aR,6aR,6bS)-1a,2-diformyl-3a-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydrocyclopropa[e]indene-6b-carboxylic acid
OPENEYE Name: (1aR,3aR,6aR,6bS)-1a,2-diformyl-3a-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydrocyclopropa[e]indene-6b-carboxylic acid
IUPAC Name: (1aR,3aR,6aR,6bS)-1a,2-diformyl-3a-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydrocyclopropa[e]indene-6b-carboxylic acid
SYSTEMATIC NAME: (1aR,3aR,6aR,6bS)-1a,2-dimethanoyl-5,5-dimethyl-3a-oxidanyl-1,4,6,6a-tetrahydrocyclopropa[e]indene-6b-carboxylic acid
MOLECULAR FORMULA: C15H18O5
MOLECULAR WEIGHT: 278.30042
SMILES: CC1(C[C@@H]2[C@]3(C[C@]3(C(=C[C@@]2(C1)O)C=O)C=O)C(=O)O)C
Structure:
CAS RN: 133928-36-6
CAS Name: N-[1-[[2-[[5-[[1-[(6-amino-2-methyl-4-pyrimidinyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(2,6-ditritiophenyl)-1-oxopropan-2-yl]carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-[2-[[2-[[4-[[1-[(6-amino-2-methyl-pyrimidin-4-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-1-[(2,6-ditritiophenyl)methyl]-2-oxo-ethyl]carbamate
IUPAC Name: tert-butyl N-[1-[[2-[[5-[[1-[(6-amino-2-methylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(2,6-ditritiophenyl)-1-oxopropan-2-yl]carbamate
SYSTEMATIC NAME: tert-butyl N-[1-[[2-[[5-[[1-[(6-azanyl-2-methyl-pyrimidin-4-yl)methylamino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-cyclohexyl-3-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-(2,6-ditritiophenyl)-1-oxidanylidene-propan-2
MOLECULAR FORMULA: C39H60N8O7
MOLECULAR WEIGHT: 756.959319
SMILES: [3H]C1=C(C(=CC=C1)[3H])CC(C(=O)NCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(C)CC)C(=O)NCC3=CC(=NC(=N3)C)N)O)NC(=O)OC(C)(C)C
Structure:
CAS RN: 15542-96-8
CAS Name: 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1-pyrimidinyl]benzoic acid 1,3-difluoropropan-2-yl ester
OPENEYE Name: [2-fluoro-1-(fluoromethyl)ethyl] 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
IUPAC Name: 1,3-difluoropropan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SYSTEMATIC NAME: 1,3-bis(fluoranyl)propan-2-yl 2-chloranyl-5-[3-methyl-2,6-bis(oxidanylidene)-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
MOLECULAR FORMULA: C16H12ClF5N2O4
MOLECULAR WEIGHT: 426.722496
SMILES: CN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2)Cl)C(=O)OC(CF)CF)C(F)(F)F
Structure:
CAS RN: 133585-55-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C31H40O11
MOLECULAR WEIGHT: 588.6427
SMILES: CC(=O)O[C@H]1C[C@H]2C(=C)[C@@]3([C@@]1([C@H](OC(=O)[C@H]3O)C4=COC=C4)C)O[C@@H]5[C@]2([C@H](C([C@H](C5)OC(=O)C)(C)C)CC(=O)OC)C
Structure:
CAS RN: 15460-13-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C30H40N4O5
MOLECULAR WEIGHT: 536.6624
SMILES: CC(=O)OC1=C2C=C(C=C1)[C@H]3CC(=O)NCCCN(CCCCNCCCN3)C(=O)[C@H]2CC4=CC=C(C=C4)O
Structure:
CAS RN: 15317-76-7
CAS Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-fluoro-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] hydrogen
OPENEYE Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-fluoro-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)t
IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen
SYSTEMATIC NAME: [(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-4-fluoranyl-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl
MOLECULAR FORMULA: C30H36FN15O16P2
MOLECULAR WEIGHT: 943.643665
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4F)N5C=NC6=C5NC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=CN=C9N)CO)O)O
Structure:
CAS RN: 1516-94-5
CAS Name: (1'S,2R,5'R)-5,7-dihydroxy-6',6'-dimethyl-6-(3-methyl-1-oxobutyl)-8-spiro[3,4-dihydro-2H-1-benzopyran-2,4'-bicyclo[3.1.1]heptane]carboxaldehyde
OPENEYE Name: (1'R,2R,5'S)-5,7-dihydroxy-6',6'-dimethyl-6-(3-methylbutanoyl)spiro[chromane-2,2'-norpinane]-8-carbaldehyde
IUPAC Name: (1'S,2R,5'R)-5,7-dihydroxy-6',6'-dimethyl-6-(3-methylbutanoyl)spiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.1]heptane]-8-carbaldehyde
SYSTEMATIC NAME: (1'S,2R,5'R)-6',6'-dimethyl-6-(3-methylbutanoyl)-5,7-bis(oxidanyl)spiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.1]heptane]-8-carbaldehyde
MOLECULAR FORMULA: C23H30O5
MOLECULAR WEIGHT: 386.4813
SMILES: CC(C)CC(=O)C1=C(C(=C2C(=C1O)CC[C@]3(O2)CC[C@H]4C[C@@H]3C4(C)C)C=O)O
Structure:
CAS RN: 129893-84-1
CAS Name: 2-[(3S,6S,9S,15S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acet
OPENEYE Name: tert-butyl 2-[(3S,6S,9S,15S,21S,24S,27S,30S)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-15,18-bis[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan
IUPAC Name: tert-butyl 2-[(3S,6S,9S,15S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan
SYSTEMATIC NAME: tert-butyl 2-[(3S,6S,9S,15S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]
MOLECULAR FORMULA: C61H99N9O14
MOLECULAR WEIGHT: 1182.49066
SMILES: CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N1C)[C@@H](C)CC)C)CC(=O)OC(C)(C)C)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
Structure:
CAS RN: 151222-01-4
CAS Name: 2-hydroxy-4-methoxy-6-methylbenzoic acid [(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] ester
OPENEYE Name: [(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methyl-benzoate
IUPAC Name: [(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
SYSTEMATIC NAME: [(2R,2aR,4aR,7aR,7bS)-3-methanoyl-6,6,7b-trimethyl-4a-oxidanyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 4-methoxy-2-methyl-6-oxidanyl-benzoate
MOLECULAR FORMULA: C24H30O6
MOLECULAR WEIGHT: 414.4914
SMILES: CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@H]2C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)C)O)OC
Structure:
CAS RN: 151142-89-1
CAS Name: (1S,3S,4R,5R)-4,9-dihydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one
OPENEYE Name: (1S,3S,4R,5R)-4,9-dihydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one
IUPAC Name: (1S,3S,4R,5R)-4,9-dihydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one
SYSTEMATIC NAME: (1S,3S,4R,5R)-4,9-bis(oxidanyl)-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one
MOLECULAR FORMULA: C13H14O5
MOLECULAR WEIGHT: 250.24726
SMILES: C1[C@H]2C([C@H]([C@@H]([C@@H](O2)C3=CC=CC=C3)O)OC1=O)O
Structure:
CAS RN: 129424-08-4
CAS Name: 2-[1-methoxy-1-[3-(2-naphthalenylmethoxy)phenyl]propyl]thiazole
OPENEYE Name: 2-[1-methoxy-1-[3-(2-naphthylmethoxy)phenyl]propyl]thiazole
IUPAC Name: 2-[1-methoxy-1-[3-(naphthalen-2-ylmethoxy)phenyl]propyl]-1,3-thiazole
SYSTEMATIC NAME: 2-[1-methoxy-1-[3-(naphthalen-2-ylmethoxy)phenyl]propyl]-1,3-thiazole
MOLECULAR FORMULA: C24H23NO2S
MOLECULAR WEIGHT: 389.50992
SMILES: CCC(C1=CC(=CC=C1)OCC2=CC3=CC=CC=C3C=C2)(C4=NC=CS4)OC
Structure:
CAS RN: 130761-99-8
CAS Name: [aminomethyl(methyl)phosphoryl]methanamine; platinum(2+); dichloride
OPENEYE Name: [aminomethyl(methyl)phosphoryl]methanamine; platinum(2+); dichloride
IUPAC Name: [aminomethyl(methyl)phosphoryl]methanamine; platinum(2+); dichloride
SYSTEMATIC NAME: [aminomethyl(methyl)phosphoryl]methanamine; platinum(2+); dichloride
MOLECULAR FORMULA: C3H11Cl2N2OPPt
MOLECULAR WEIGHT: 388.090001
SMILES: CP(=O)(CN)CN.[Cl-].[Cl-].[Pt+2]
Structure:
CAS RN: 1505-93-7
CAS Name: (3S)-4-(9H-fluoren-9-ylmethoxy)-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-oxobutanoic acid
OPENEYE Name: (3S)-3-(tert-butoxycarbonylamino)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-butanoic acid
IUPAC Name: (3S)-4-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SYSTEMATIC NAME: (3S)-4-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C23H25NO6
MOLECULAR WEIGHT: 411.4477
SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
Structure:
CAS RN: 150-43-6
CAS Name: 1-[(3-bromo-2-benzofuranyl)sulfonyl]imidazolidine-2,4-dione
OPENEYE Name: 1-(3-bromobenzofuran-2-yl)sulfonylimidazolidine-2,4-dione
IUPAC Name: 1-[(3-bromo-1-benzofuran-2-yl)sulfonyl]imidazolidine-2,4-dione
SYSTEMATIC NAME: 1-[(3-bromanyl-1-benzofuran-2-yl)sulfonyl]imidazolidine-2,4-dione
MOLECULAR FORMULA: C11H7BrN2O5S
MOLECULAR WEIGHT: 359.15268
SMILES: C1C(=O)NC(=O)N1S(=O)(=O)C2=C(C3=CC=CC=C3O2)Br
Structure:
CAS RN: 15026-37-6
CAS Name: (2S)-N1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N2-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[[(2S,3S)-3-methyl-1-[(1-oxido-2-pyridin-1-iumyl)methylamino]-1-oxopentan-2-yl]amino]-oxomethyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopro
OPENEYE Name: (2S)-N2-[(1S)-1-benzyl-2-[[(1S)-2-[[(1S,2S,4S)-2-hydroxy-1-isobutyl-5-methyl-4-[[(1S,2S)-2-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylcarbamoyl]butyl]carbamoyl]hexyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]-N1-[2-hydroxy-1
IUPAC Name: (2S)-1-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-
SYSTEMATIC NAME: (2S)-N2-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidanidylpyridin-1-ium-2-yl)methylamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]-5-oxidanyl-nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-methyl-amino]-1-o
MOLECULAR FORMULA: C50H76N10O11
MOLECULAR WEIGHT: 993.19884
SMILES: CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=[N+]1[O-])NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)N(C)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)NC(CO)(CO)CO)O)C(C)C
Structure:
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