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9M5
9M5
表記:~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
組成式:C27 H33 N5 O2
SMILES:CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4
InChi:InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m0/s1
定義日:2021-11-19
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
XS0
XS0
表記:namodenoson
組成式:C18 H18 Cl I N6 O4
SMILES:CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23
InChi:InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
別名:(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
定義日:2023-11-09
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
A1HZ2
A1HZ2
表記:(5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
組成式:C16 H18 N2 O6
SMILES:COc1ccc(C2=NO[C]3(CCC(=O)NC3=O)C2)c(OC)c1OC
InChi:InChI=1S/C16H18N2O6/c1-21-11-5-4-9(13(22-2)14(11)23-3)10-8-16(24-18-10)7-6-12(19)17-15(16)20/h4-5H,6-8H2,1-3H3,(H,17,19,20)/t16-/m0/s1
定義日:2023-12-12
最終更新日:2024-04-05
公開日:2024-04-10
識別子（ID）:(5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
X4Q
X4Q
表記:N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
組成式:C20 H26 N6
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCNC4)nc12
InChi:InChI=1S/C20H26N6/c1-14(2)17-13-23-26-19(22-11-15-6-4-3-5-7-15)10-18(25-20(17)26)24-16-8-9-21-12-16/h3-7,10,13-14,16,21-22H,8-9,11-12H2,1-2H3,(H,24,25)/t16-/m0/s1
定義日:2023-05-31
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:~{N}7-(phenylmethyl)-3-propan-2-yl-~{N}5-[(3~{S})-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
VJX
VJX
表記:Rebamipide
組成式:C19 H15 Cl N2 O4
SMILES:Clc1ccc(cc1)C(=O)NC(CC1=CC(=O)Nc2ccccc21)C(=O)O
InChi:InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1
別名:N-(4-chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine
定義日:2023-09-13
最終更新日:2024-02-02
公開日:2024-02-07
識別子（ID）:N-(4-chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine
UJX
UJX
表記: ethyl 2-acetamido-7-hydroxy-4-(pyridin-3-yl)-4H-chromene-3-carboxylate
組成式:C19 H18 N2 O5
SMILES:CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[CH]1c3cccnc3
InChi:InChI=1S/C19H18N2O5/c1-3-25-19(24)17-16(12-5-4-8-20-10-12)14-7-6-13(23)9-15(14)26-18(17)21-11(2)22/h4-10,16,23H,3H2,1-2H3,(H,21,22)/t16-/m0/s1
別名:ethyl (4S)-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4H-chromene-3-carboxylate
定義日:2023-02-06
最終更新日:2024-01-26
公開日:2024-01-31
識別子（ID）:ethyl (4~{S})-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4~{H}-chromene-3-carboxylate
VV3
VV3
表記:(9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
組成式:C30 H31 F N4 O4
SMILES:CN1C=CN(Cc2cc(c3OCCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)C1=N
InChi:InChI=1S/C30H31FN4O4/c1-19-11-22(31)5-6-25(19)26-14-21(18-35-8-7-33(2)30(35)32)15-27-28(26)39-10-9-34(29(27)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-8,11-16,32H,9-10,17-18H2,1-4H3/b32-30+
定義日:2023-09-19
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:(9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
VLF
VLF
表記:4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide
組成式:C17 H19 N O4 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)C(=O)CO
InChi:InChI=1S/C17H19NO4S/c1-13-7-9-15(10-8-13)23(21,22)18-16(17(20)12-19)11-14-5-3-2-4-6-14/h2-10,16,18-19H,11-12H2,1H3/t16-/m0/s1
定義日:2023-03-15
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide
KT9
KT9
表記:N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
組成式:C16 H16 N4 O3
SMILES:Cc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1
InChi:InChI=1S/C16H16N4O3/c1-10-2-12(5-13(3-10)23-16-6-15(22)20-16)19-14(21)4-11-7-17-9-18-8-11/h2-3,5,7-9,16H,4,6H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1
定義日:2023-08-14
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
QJL
QJL
表記:(4R)-6-chloro-4-{[(N,N-dimethylglycyl)amino]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C24 H25 Cl N4 O3
SMILES:CN(C)CC(=O)NCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C24H25ClN4O3/c1-29(2)14-22(30)27-15-24(9-10-32-21-8-7-17(25)11-19(21)24)23(31)28-20-13-26-12-16-5-3-4-6-18(16)20/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,27,30)(H,28,31)/t24-/m0/s1
定義日:2023-08-18
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4R)-6-chloro-4-{[(N,N-dimethylglycyl)amino]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
M0G
M0G
表記:(2S)-2-(3-chlorophenyl)-2-hydroxy-N-(4-methylpyridin-3-yl)butanamide
組成式:C16 H17 Cl N2 O2
SMILES:O=C(Nc1cnccc1C)C(O)(CC)c1cccc(Cl)c1
InChi:InChI=1S/C16H17ClN2O2/c1-3-16(21,12-5-4-6-13(17)9-12)15(20)19-14-10-18-8-7-11(14)2/h4-10,21H,3H2,1-2H3,(H,19,20)/t16-/m0/s1
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(2S)-2-(3-chlorophenyl)-2-hydroxy-N-(4-methylpyridin-3-yl)butanamide
QKI
QKI
表記:(2S)-2-(3,4-dichlorophenyl)-2-hydroxy-N-(isoquinolin-4-yl)acetamide
組成式:C17 H12 Cl2 N2 O2
SMILES:Clc1ccc(cc1Cl)C(O)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C17H12Cl2N2O2/c18-13-6-5-10(7-14(13)19)16(22)17(23)21-15-9-20-8-11-3-1-2-4-12(11)15/h1-9,16,22H,(H,21,23)/t16-/m0/s1
定義日:2023-08-18
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(2S)-2-(3,4-dichlorophenyl)-2-hydroxy-N-(isoquinolin-4-yl)acetamide
KWR
KWR
表記:N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide
組成式:C16 H15 N3 O3
SMILES:O=C(Cc1cccnc1)Nc1cccc(c1)OC1CC(=O)N1
InChi:InChI=1S/C16H15N3O3/c20-14(7-11-3-2-6-17-10-11)18-12-4-1-5-13(8-12)22-16-9-15(21)19-16/h1-6,8,10,16H,7,9H2,(H,18,20)(H,19,21)/t16-/m0/s1
定義日:2023-08-14
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide
OJ0
OJ0
表記:Levobupivacaine
組成式:C18 H28 N2 O
SMILES:CCCCN1CCCC[CH]1C(=O)Nc2c(C)cccc2C
InChi:InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1
別名:(2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidine-2-carboxamide
定義日:2023-02-04
最終更新日:2023-11-01
公開日:2023-06-14
識別子（ID）:(2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidine-2-carboxamide
R5F
R5F
表記:Rotigotine
組成式:C19 H25 N O S
SMILES:CCCN(CCc1sccc1)[CH]2CCc3c(O)cccc3C2
InChi:InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1
別名:(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
定義日:2023-03-31
最終更新日:2023-11-01
公開日:2023-06-07
識別子（ID）:(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
5ZR
5ZR
表記:2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid
組成式:C11 H18 N2 O2 S
SMILES:CCCCCCCc1sc(N)nc1C(O)=O
InChi:InChI=1S/C11H18N2O2S/c1-2-3-4-5-6-7-8-9(10(14)15)13-11(12)16-8/h2-7H2,1H3,(H2,12,13)(H,14,15)
定義日:2023-01-10
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid
ULL
ULL
表記:propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate
組成式:C26 H24 Br N3 O3
SMILES:O=C(c1ccc(Br)cc1)N1N=C(CC1c1ccccc1)c1ccc(NC(=O)OC(C)C)cc1
InChi:InChI=1S/C26H24BrN3O3/c1-17(2)33-26(32)28-22-14-10-18(11-15-22)23-16-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h3-15,17,24H,16H2,1-2H3,(H,28,32)/t24-/m0/s1
定義日:2023-09-06
最終更新日:2023-09-08
公開日:2023-09-13
識別子（ID）:propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate
Y79
Y79
表記:N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid
組成式:C22 H24 F N5 O6
SMILES:O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21
InChi:InChI=1S/C22H24FN5O6/c23-14-11-12(4-5-13(14)19(31)25-16(21(33)34)6-7-17(29)30)3-1-2-9-28-10-8-15-18(28)20(32)27-22(24)26-15/h4-5,8,10-11,16H,1-3,6-7,9H2,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)/t16-/m0/s1
定義日:2023-01-09
最終更新日:2023-09-01
公開日:2023-09-06
識別子（ID）:N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid
WWQ
WWQ
表記:(3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
組成式:C30 H34 N6 O3
SMILES:CN1CCN(CC1)c1cc(ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1ccc(cc1)C(N)=O
InChi:InChI=1S/C30H34N6O3/c1-34-14-16-35(17-15-34)26-11-12-32-27(19-26)30(39)36-13-3-5-24(20-36)29(38)33-25-6-2-4-23(18-25)21-7-9-22(10-8-21)28(31)37/h2,4,6-12,18-19,24H,3,5,13-17,20H2,1H3,(H2,31,37)(H,33,38)/t24-/m0/s1
定義日:2023-05-19
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:(3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
ZQW
ZQW
表記:N~2~-(naphthalene-1-carbonyl)-N-(2-phenoxyphenyl)-L-alpha-glutamine
組成式:C28 H24 N2 O5
SMILES:O=C(O)CCC(NC(=O)c1cccc2ccccc21)C(=O)Nc1ccccc1Oc1ccccc1
InChi:InChI=1S/C28H24N2O5/c31-26(32)18-17-24(30-27(33)22-14-8-10-19-9-4-5-13-21(19)22)28(34)29-23-15-6-7-16-25(23)35-20-11-2-1-3-12-20/h1-16,24H,17-18H2,(H,29,34)(H,30,33)(H,31,32)/t24-/m0/s1
定義日:2023-03-22
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:N~2~-(naphthalene-1-carbonyl)-N-(2-phenoxyphenyl)-L-alpha-glutamine
VUK
VUK
表記:[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(E)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
組成式:C46 H58 N2 O12
SMILES:CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C
InChi:InChI=1S/C46H58N2O12/c1-8-10-11-12-16-21-36(51)57-40-38-37(29(4)39(40)58-42(52)28(3)9-2)41-46(55,45(7,54)43(53)59-41)34(27-44(38,6)60-30(5)49)56-35(50)22-17-18-31-23-25-33(26-24-31)48-47-32-19-14-13-15-20-32/h9,13-15,19-20,23-26,34,38-41,54-55H,8,10-12,16-18,21-22,27H2,1-7H3/b28-9-,48-47+/t34-,38+,39-,40-,41-,44-,45+,46+/m0/s1
別名:photoswitch-thapsigargin derivative AzTG-4
定義日:2023-04-05
最終更新日:2023-06-16
公開日:2023-06-21
識別子（ID）:[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-3,3~{a}-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(~{E})-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
QYP
QYP
表記:(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
組成式:C16 H20 Br N O3
SMILES:O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC
InChi:InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
VI0
VI0
表記:(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine
組成式:C18 H16 N4
SMILES:Nc1nc2NC(c3ccccc3Cc2cn1)c1ccccc1
InChi:InChI=1S/C18H16N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H3,19,20,21,22)/t16-/m0/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine
VJ3
VJ3
表記:1-[([1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
組成式:C18 H18 N2 O3
SMILES:OC(=O)C1CCCN1C(=O)Nc1ccccc1c1ccccc1
InChi:InChI=1S/C18H18N2O3/c21-17(22)16-11-6-12-20(16)18(23)19-15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2,(H,19,23)(H,21,22)/t16-/m0/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-[([1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
U5L
U5L
表記:(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C26 H32 O4
SMILES:Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C26H32O4/c1-15-8-11-20(17-9-10-17)23(22(15)24(25(27)28)30-26(3,4)5)19-12-13-21-18(16(19)2)7-6-14-29-21/h8,11-13,17,24H,6-7,9-10,14H2,1-5H3,(H,27,28)/t24-/m0/s1
定義日:2023-01-26
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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件を2024-10-16に公開中

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