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IRE
IRE
表記:Gefitinib
組成式:C22 H24 Cl F N4 O3
SMILES:Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
InChi:InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
定義日:2006-05-25
最終更新日:2024-03-19
識別子（ID）:N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
XGK
XGK
表記:(E)-4-(4-hydroxystyryl)benzoic acid
組成式:C15 H12 O3
SMILES:OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1
InChi:InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18)
別名:4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
定義日:2023-11-01
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[(~{E})-2-(4-hydroxyphenyl)ethenyl]benzoic acid
XGQ
XGQ
表記:(Z)-4-(4-hydroxystyryl)benzoic acid
組成式:C15 H12 O3
SMILES:OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1
InChi:InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18)
別名:4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
定義日:2023-11-01
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[(~{Z})-2-(4-hydroxyphenyl)ethenyl]benzoic acid
X1W
X1W
表記:N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
組成式:C27 H32 N6 O
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4OCc5ccccc5)nc12
InChi:InChI=1S/C27H32N6O/c1-19(2)22-15-30-33-26(29-14-20-9-5-3-6-10-20)13-25(32-27(22)33)31-23-16-28-17-24(23)34-18-21-11-7-4-8-12-21/h3-13,15,19,23-24,28-29H,14,16-18H2,1-2H3,(H,31,32)/t23-,24+/m0/s1
定義日:2023-05-30
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:~{N}5-[(3~{S},4~{R})-4-phenylmethoxypyrrolidin-3-yl]-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
ZKE
ZKE
表記:Mevaldyl-Coenzyme A
組成式:C27 H46 N7 O20 P3 S
SMILES:O=C(O)CC(C)(O)CC(O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChi:InChI=1S/C27H46N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,17-,19-,20-,21+,25-,27+/m1/s1
別名:(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)
定義日:2023-06-27
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)
X2H
X2H
表記:~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
組成式:C22 H32 N6
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChi:InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)
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}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
XZK
XZK
表記:N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
組成式:C14 H10 Cl N3 O4
SMILES:O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O
InChi:InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20)
定義日:2022-12-15
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
XII
XII
表記:(3R)-3,5,5-trihydroxy-3-methylpentanoic acid
組成式:C6 H12 O5
SMILES:OC(=O)CC(O)(C)CC(O)O
InChi:InChI=1S/C6H12O5/c1-6(11,2-4(7)8)3-5(9)10/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t6-/m1/s1
定義日:2023-06-06
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(3R)-3,5,5-trihydroxy-3-methylpentanoic acid
X2Z
X2Z
表記:~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
組成式:C21 H28 N6
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4)nc12
InChi:InChI=1S/C21H28N6/c1-15(2)18-14-24-27-20(23-12-16-7-4-3-5-8-16)11-19(26-21(18)27)25-17-9-6-10-22-13-17/h3-5,7-8,11,14-15,17,22-23H,6,9-10,12-13H2,1-2H3,(H,25,26)/t17-/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)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
XIJ
XIJ
表記:4-(4-aminophenethyl)benzoic acid
組成式:C15 H15 N O2
SMILES:Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1
InChi:InChI=1S/C15H15NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10H,1-2,16H2,(H,17,18)
別名:4-[2-(4-aminophenyl)ethyl]benzoic acid
定義日:2023-11-02
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[2-(4-aminophenyl)ethyl]benzoic acid
XIP
XIP
表記:4-(4-aminostyryl)benzoic acid
組成式:C15 H13 N O2
SMILES:Nc1ccc(cc1)C=Cc2ccc(cc2)C(O)=O
InChi:InChI=1S/C15H13NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,16H2,(H,17,18)
別名:4-[2-(4-aminophenyl)ethenyl]benzoic acid
定義日:2023-11-02
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[2-(4-aminophenyl)ethenyl]benzoic acid
XIT
XIT
表記:4-(4-hydroxyphenethyl)benzoic acid
組成式:C15 H14 O3
SMILES:OC(=O)c1ccc(CCc2ccc(O)cc2)cc1
InChi:InChI=1S/C15H14O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10,16H,1-2H2,(H,17,18)
別名:4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
定義日:2023-11-02
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
X3Z
X3Z
表記:(2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
組成式:C20 H26 Br N5 O3
SMILES:CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH](CO)[CH](O)CO)nc12
InChi:InChI=1S/C20H26BrN5O3/c1-12(2)14-9-23-26-19(22-8-13-5-3-4-6-15(13)21)7-18(25-20(14)26)24-16(10-27)17(29)11-28/h3-7,9,12,16-17,22,27-29H,8,10-11H2,1-2H3,(H,24,25)/t16-,17+/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）:(2~{S},3~{S})-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
X4F
X4F
表記:(3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
組成式:C20 H26 N6 O
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4O)nc12
InChi:InChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/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）:(3~{R},4~{S})-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
X4L
X4L
表記:N7-(phenylmethyl)-3-propan-2-yl-N5-[(3R)-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-/m1/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~{R})-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
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
X50
X50
表記:(3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
組成式:C22 H30 N6 O2
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12
InChi:InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m1/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）:(3~{R},4~{R})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
X58
X58
表記:(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
組成式:C22 H30 N6 O2
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12
InChi:InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/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）:(3~{S},4~{S})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
VBU
VBU
表記:3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
組成式:C18 H19 Cl N4
SMILES:CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
InChi:InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
別名:Clozapine
定義日:2023-07-14
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
VCF
VCF
表記:2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
組成式:C18 H18 Cl N3 O
SMILES:CN1CCN(CC1)C2=Nc3ccc(Cl)cc3Oc4ccccc24
InChi:InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-12-13(19)6-7-15(17)20-18/h2-7,12H,8-11H2,1H3
別名:VUF-6884
定義日:2023-07-14
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
VCL
VCL
表記:3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate
組成式:C14 H17 Cl N4 S
SMILES:NC(SCCCc1c[nH]cn1)=NCc2ccc(Cl)cc2
InChi:InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
別名:Clobenpropit
定義日:2023-07-14
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate
ZQ6
ZQ6
表記:(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
組成式:C23 H32 N6 O2
SMILES:COc1ccccc1CNc2cc(NC[CH]3CCNC[CH]3O)nc4n2ncc4C(C)C
InChi:InChI=1S/C23H32N6O2/c1-15(2)18-13-27-29-22(26-12-17-6-4-5-7-20(17)31-3)10-21(28-23(18)29)25-11-16-8-9-24-14-19(16)30/h4-7,10,13,15-16,19,24,26,30H,8-9,11-12,14H2,1-3H3,(H,25,28)/t16-,19+/m1/s1
定義日:2023-06-30
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
Z6F
Z6F
表記:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
組成式:C19 H26 Cl F N4 O3
SMILES:O=C(N1CCN(C)CC1)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C19H26ClFN4O3/c1-23-4-6-24(7-5-23)19(28)25-10-13(12-26)8-14(11-25)18(27)22-15-2-3-16(20)17(21)9-15/h2-3,9,13-14,26H,4-8,10-12H2,1H3,(H,22,27)/t13-,14+/m1/s1
定義日:2023-03-07
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Z7N
Z7N
表記:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
組成式:C21 H30 Cl F N4 O3
SMILES:CC1CN(CC(C)N1C)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C21H30ClFN4O3/c1-13-8-26(9-14(2)25(13)3)21(30)27-10-15(12-28)6-16(11-27)20(29)24-17-4-5-18(22)19(23)7-17/h4-5,7,13-16,28H,6,8-12H2,1-3H3,(H,24,29)/t13-,14+,15-,16+/m1/s1
定義日:2023-03-07
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
YNZ
YNZ
表記:(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide
組成式:C17 H23 N5 O2 S2
SMILES:CC(C)(C)c1nc(cs1)c1sc(NC(=O)N2CCCC2C(N)=O)nc1C
InChi:InChI=1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1
定義日:2023-12-07
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide

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件を2024-08-07に公開中

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