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YTU
YTU
表記:(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C19 H14 F3 N5 O
SMILES:FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)c1ccccc1
InChi:InChI=1S/C19H14F3N5O/c20-19(21,22)15-10-16(28)27-18(24-15)25-17(26-27)23-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,23,24,25,26)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
YUB
YUB
表記:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C19 H16 Cl F N6 O
SMILES:Fc1ccccc1NCC1=CC(=O)n2nc(nc2N1)NCc1ccccc1Cl
InChi:InChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
UK6
UK6
表記:sclareol
組成式:C20 H36 O2
SMILES:CC1(C)CCC[C]2(C)[CH]1CC[C](C)(O)[CH]2CC[C](C)(O)C=C
InChi:InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
別名:(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3R)-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1-[(3~{R})-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-2-ol
YLI
YLI
表記:(3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
組成式:C18 H17 Br N2 O2 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1ccc(Br)cc1
InChi:InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18+/m0/s1
定義日:2023-12-05
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
YLR
YLR
表記:(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
組成式:C22 H20 N2 O2 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc21
InChi:InChI=1S/C22H20N2O2S/c23-27(25,26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H2,23,25,26)/t17-,19+,22+/m0/s1
定義日:2023-12-05
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
ULR
ULR
表記:4-[(3~{S})-3-ethylpiperazin-1-yl]-2-fluoranyl-~{N}-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide
組成式:C20 H23 F N6 O
SMILES:CC[CH]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)nc4cn3
InChi:InChI=1S/C20H23FN6O/c1-3-14-11-26(7-6-22-14)15-4-5-16(17(21)8-15)20(28)25-18-12-27-10-13(2)24-19(27)9-23-18/h4-5,8-10,12,14,22H,3,6-7,11H2,1-2H3,(H,25,28)/t14-/m0/s1
別名:SMN-CY
定義日:2023-02-07
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:4-[(3~{S})-3-ethylpiperazin-1-yl]-2-fluoranyl-~{N}-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide
YMO
YMO
表記:(8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C21 H20 F N5 O
SMILES:Fc1cc(ccc1CNc1nc2NC(=CC(=O)n2n1)CCC)c1ccccc1
InChi:InChI=1S/C21H20FN5O/c1-2-6-17-12-19(28)27-21(24-17)25-20(26-27)23-13-16-10-9-15(11-18(16)22)14-7-4-3-5-8-14/h3-5,7-12H,2,6,13H2,1H3,(H2,23,24,25,26)
定義日:2023-02-09
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
WC9
WC9
表記:(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
組成式:C25 H42 N2 O6 S
SMILES:CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O
InChi:InChI=1S/C25H42N2O6S/c1-13(2)10-15-7-8-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-9-34-25-21(30)19(28)20(29)23(17)33-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25-/m1/s1
定義日:2023-09-29
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
YOB
YOB
表記:(8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C20 H19 Cl N6 O
SMILES:Clc1ccc(cc1CNc1nc2NC(=CC(=O)n2n1)CCC)c1ccncc1
InChi:InChI=1S/C20H19ClN6O/c1-2-3-16-11-18(28)27-20(24-16)25-19(26-27)23-12-15-10-14(4-5-17(15)21)13-6-8-22-9-7-13/h4-11H,2-3,12H2,1H3,(H2,23,24,25,26)
定義日:2023-02-13
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
YP8
YP8
表記:(8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C23 H20 Cl N7 O
SMILES:Cn1ccc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)Cc2ccccc2)c(Cl)cc1
InChi:InChI=1S/C23H20ClN7O/c1-30-10-9-20(28-30)16-7-8-19(24)17(12-16)14-25-22-27-23-26-18(13-21(32)31(23)29-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,27,29)
定義日:2023-02-15
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
YQC
YQC
表記:(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C24 H22 Cl N7 O
SMILES:Cn1ccc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)CCc2ccccc2)c(Cl)cc1
InChi:InChI=1S/C24H22ClN7O/c1-31-12-11-21(29-31)17-8-10-20(25)18(13-17)15-26-23-28-24-27-19(14-22(33)32(24)30-23)9-7-16-5-3-2-4-6-16/h2-6,8,10-14H,7,9,15H2,1H3,(H2,26,27,28,30)
定義日:2023-02-15
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
YQZ
YQZ
表記:(8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C21 H21 N5 O
SMILES:O=C1C=C(Nc2nc(nn12)NCc1ccc(cc1)c1ccccc1)CCC
InChi:InChI=1S/C21H21N5O/c1-2-6-18-13-19(27)26-21(23-18)24-20(25-26)22-14-15-9-11-17(12-10-15)16-7-4-3-5-8-16/h3-5,7-13H,2,6,14H2,1H3,(H2,22,23,24,25)
定義日:2023-02-15
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
W6O
W6O
表記:(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide
組成式:C22 H24 Cl2 N2 O3 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CC(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl
InChi:InChI=1S/C22H24Cl2N2O3S/c1-14-2-6-20(7-3-14)30(28,29)26-12-17-8-16(9-18(17)13-26)22(27)25-11-15-4-5-19(23)10-21(15)24/h2-7,10,16-18H,8-9,11-13H2,1H3,(H,25,27)/t16-,17+,18-
定義日:2023-09-26
最終更新日:2024-02-09
公開日:2024-02-14
識別子（ID）:(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide
WJ5
WJ5
表記:(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide
組成式:C21 H23 Cl2 N3 O3 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CN(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl
InChi:InChI=1S/C21H23Cl2N3O3S/c1-14-2-6-19(7-3-14)30(28,29)26-12-16-10-25(11-17(16)13-26)21(27)24-9-15-4-5-18(22)8-20(15)23/h2-8,16-17H,9-13H2,1H3,(H,24,27)/t16-,17+
別名:1''-3'gc(etheno)ADPR
定義日:2023-10-05
最終更新日:2024-02-09
公開日:2024-02-14
識別子（ID）:(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide
WKF
WKF
表記:4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide
組成式:C35 H39 N7 O3 S
SMILES:O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2N1
InChi:InChI=1S/C35H39N7O3S/c43-32(39-25-11-3-7-22-9-5-19-37-29(22)25)35(33(44)40-26-12-4-8-23-10-6-20-38-30(23)26)16-14-24(15-17-35)36-18-2-1-13-28-31-27(21-46-28)41-34(45)42-31/h3-12,19-20,24,27-28,31,36H,1-2,13-18,21H2,(H,39,43)(H,40,44)(H2,41,42,45)/t27-,28-,31-/m0/s1
定義日:2023-10-06
最終更新日:2024-02-02
公開日:2024-02-07
識別子（ID）:4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide
YNQ
YNQ
表記:(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
組成式:C21 H16 F3 N7 O2
SMILES:NC(=O)c1cccc2[NH]c(nc12)c1cccc(c1)C(=O)N1Cc2nnc(n2CC1)C(F)(F)F
InChi:InChI=1S/C21H16F3N7O2/c22-21(23,24)20-29-28-15-10-30(7-8-31(15)20)19(33)12-4-1-3-11(9-12)18-26-14-6-2-5-13(17(25)32)16(14)27-18/h1-6,9H,7-8,10H2,(H2,25,32)(H,26,27)
定義日:2023-02-13
最終更新日:2024-02-02
公開日:2024-02-07
識別子（ID）:(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
WO0
WO0
表記:[(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid
組成式:C17 H30 O3
SMILES:O=C(O)CC1(O)CC2C(CC1C)C(C)(C)CCC2(C)C
InChi:InChI=1S/C17H30O3/c1-11-8-12-13(9-17(11,20)10-14(18)19)16(4,5)7-6-15(12,2)3/h11-13,20H,6-10H2,1-5H3,(H,18,19)/t11-,12+,13+,17-/m0/s1
定義日:2023-05-15
最終更新日:2024-01-31
公開日:2023-06-14
識別子（ID）:[(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid
BJ3
BJ3
表記:~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-[(4~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
組成式:C62 H84 N11 O9 P S
SMILES:NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8
InChi:InChI=1S/C62H84N11O9PS/c63-61(64)66-36-20-34-56(83(80,81-45-25-10-3-11-26-45)82-46-27-12-4-13-28-46)72-60(78)51(39-44-40-67-48-30-16-15-29-47(44)48)70-59(77)50(38-43-23-8-2-9-24-43)69-58(76)49(37-42-21-6-1-7-22-42)68-55(75)33-14-5-19-35-65-54(74)32-18-17-31-53-57-52(41-84-53)71-62(79)73-57/h1,3-4,6-7,10-13,15-16,21-22,25-30,43-44,49-53,56-57,67H,2,5,8-9,14,17-20,23-24,31-41H2,(H,65,74)(H,68,75)(H,69,76)(H,70,77)(H,72,78)(H4,63,64,66)(H2,71,73,79)/t44-,49-,50+,51+,52?,53?,56-,57?/m1/s1
定義日:2021-12-08
最終更新日:2024-01-25
公開日:2022-11-09
識別子（ID）:~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-(2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
BQG
BQG
表記:(2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-formamido-3-phenyl-propanamide
組成式:C63 H80 N11 O10 P S
SMILES:NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](COCc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8
InChi:InChI=1S/C63H80N11O10PS/c64-62(65)67-36-20-34-57(85(81,83-46-25-10-3-11-26-46)84-47-27-12-4-13-28-47)73-60(78)51(38-45-39-68-49-30-16-15-29-48(45)49)70-61(79)52(41-82-40-44-23-8-2-9-24-44)71-59(77)50(37-43-21-6-1-7-22-43)69-56(76)33-14-5-19-35-66-55(75)32-18-17-31-54-58-53(42-86-54)72-63(80)74-58/h1-4,6-13,15-16,21-30,45,50-54,57-58,68H,5,14,17-20,31-42H2,(H,66,75)(H,69,76)(H,70,79)(H,71,77)(H,73,78)(H4,64,65,67)(H2,72,74,80)/t45-,50-,51+,52+,53?,54?,57-,58?/m1/s1
定義日:2021-12-08
最終更新日:2024-01-25
公開日:2022-10-26
識別子（ID）:~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-(2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
YAT
YAT
表記:emetine
組成式:C29 H40 N2 O4
SMILES:COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC
InChi:InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
別名:(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
定義日:2023-01-20
最終更新日:2024-01-19
公開日:2024-01-24
識別子（ID）:(5S)-6',7',10,11-tetramethoxyemetan
Q30
Q30
表記:3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
組成式:C23 H34 O5
SMILES:C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
InChi:InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21+,22-,23-/m0/s1
定義日:2023-03-15
最終更新日:2024-01-19
公開日:2024-01-24
識別子（ID）:3-[(3~{S},5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
WQR
WQR
表記:3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
組成式:C30 H48 O2
SMILES:C/C(C)=CCCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O)C4(C)C)C=3CCC12C
InChi:InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1
定義日:2023-05-15
最終更新日:2024-01-12
公開日:2024-01-17
識別子（ID）:3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
W62
W62
表記:benzo[a]pyrene
組成式:C20 H12
SMILES:c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
InChi:InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
定義日:2023-09-26
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:benzo[a]pyrene
UVF
UVF
表記:3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
組成式:C22 H24 N6 O2
SMILES:CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12
InChi:InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
UWC
UWC
表記:methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
組成式:C27 H32 N8 O5
SMILES:CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12
InChi:InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate

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件を2024-10-16に公開中

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