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C6X
C6X
表記:3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide
組成式:C23 H18 N4 O2
SMILES:CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23
InChi:InChI=1S/C23H18N4O2/c1-26-19-12-16-7-4-10-25-22(16)27(13-14-5-2-6-15(11-14)21(24)28)18-9-3-8-17(20(18)19)23(26)29/h2-12H,13H2,1H3,(H2,24,28)
定義日:2019-04-12
最終更新日:2020-02-21
公開日:2020-02-26
C89
C89
表記:1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one
組成式:C28 H27 N5 O2
SMILES:CN1CCN(CC1)C(=O)c2cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c45)c2
InChi:InChI=1S/C28H27N5O2/c1-30-12-14-32(15-13-30)27(34)21-7-3-6-19(16-21)18-33-23-10-4-9-22-25(23)24(31(2)28(22)35)17-20-8-5-11-29-26(20)33/h3-11,16-17H,12-15,18H2,1-2H3
定義日:2019-04-12
最終更新日:2020-02-21
公開日:2020-02-26
JBZ
JBZ
表記:6-methoxy-1,3-benzothiazole-2-carboxylic acid
組成式:C9 H7 N O3 S
SMILES:COc1ccc2nc(sc2c1)C(O)=O
InChi:InChI=1S/C9H7NO3S/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)
定義日:2019-02-13
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:6-methoxy-1,3-benzothiazole-2-carboxylic acid
J5N
J5N
表記:~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
組成式:C29 H36 F N5 O4 S
SMILES:CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)[CH]45
InChi:InChI=1S/C29H36FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21-22,24-25,36H,10-16H2,2-4H3,(H,31,37)/t18-,21+,22+,24-,25-/m1/s1
定義日:2019-02-01
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
J5T
J5T
表記:~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
組成式:C27 H35 Cl F N5 O4 S
SMILES:CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[CH]45
InChi:InChI=1S/C27H35ClFN5O4S/c1-15(2)12-19(26(37)34-13-18(28)23-22(34)20(35)14-38-23)30-25(36)17-6-4-16(5-7-17)21-24(29)39-27(31-21)33-10-8-32(3)9-11-33/h4-7,15,18-20,22-23,35H,8-14H2,1-3H3,(H,30,36)/t18-,19+,20+,22-,23-/m1/s1
定義日:2019-02-01
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
J6B
J6B
表記:~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
組成式:C27 H37 F N6 O4 S
SMILES:CC(C)C[CH](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](N)[CH]5OC[CH](O)[CH]45
InChi:InChI=1S/C27H37FN6O4S/c1-15(2)10-20(26(37)34-12-19(29)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(18(28)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,19-20,22-24,35H,6-10,12-13,29H2,1-3H3,(H,30,36)/t19-,20+,22+,23-,24-/m1/s1
定義日:2019-02-01
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
LCT
LCT
表記:N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
組成式:C10 H8 N4 O3 S
SMILES:O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C
InChi:InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)
定義日:2013-07-24
最終更新日:2020-02-14
公開日:2014-11-05
識別子（ID）:N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
1G3
1G3
表記:(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
組成式:C12 H20 N2 O2 S
SMILES:O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
InChi:InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1
定義日:2013-01-22
最終更新日:2020-02-14
公開日:2013-01-25
識別子（ID）:(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
1HF
1HF
表記:(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
組成式:C16 H10 N4 O6 S2
SMILES:O=S(=O)(O)c4ccc3c(C(=NN=C1/S/C(C(=O)N1)=Cc2occc2)/C(=O)N3)c4
InChi:InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-
定義日:2013-02-06
最終更新日:2020-02-14
公開日:2013-02-22
識別子（ID）:(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
E1C
E1C
表記:2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid
組成式:C10 H16 N2 O4 S
SMILES:CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O
InChi:InChI=1S/C10H16N2O4S/c1-4-6-8(10(13)14)9(17(11,15)16)7(5-2)12(6)3/h4-5H2,1-3H3,(H,13,14)(H2,11,15,16)
定義日:2019-10-01
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid
E7F
E7F
表記:1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
組成式:C21 H24 O10
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O
InChi:InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1
定義日:2019-11-10
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:1-[3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
JXB
JXB
表記:9-(4-azidobutyl)-8-bromanyl-purin-6-amine
組成式:C9 H11 Br N8
SMILES:Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12
InChi:InChI=1S/C9H11BrN8/c10-9-16-6-7(11)13-5-14-8(6)18(9)4-2-1-3-15-17-12/h5H,1-4H2,(H2,11,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(4-azidobutyl)-8-bromanyl-purin-6-amine
JXE
JXE
表記:8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
組成式:C9 H11 Br2 N5
SMILES:Nc1ncnc2n(CCCCBr)c(Br)nc12
InChi:InChI=1S/C9H11Br2N5/c10-3-1-2-4-16-8-6(15-9(16)11)7(12)13-5-14-8/h5H,1-4H2,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
JXH
JXH
表記:8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine
組成式:C10 H12 Br N5 O
SMILES:Nc1ncnc2n([CH]3CCCCO3)c(Br)nc12
InChi:InChI=1S/C10H12BrN5O/c11-10-15-7-8(12)13-5-14-9(7)16(10)6-3-1-2-4-17-6/h5-6H,1-4H2,(H2,12,13,14)/t6-/m1/s1
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine
JXK
JXK
表記:9-(3-azanylpropyl)-8-bromanyl-purin-6-amine
組成式:C8 H11 Br N6
SMILES:NCCCn1c(Br)nc2c(N)ncnc12
InChi:InChI=1S/C8H11BrN6/c9-8-14-5-6(11)12-4-13-7(5)15(8)3-1-2-10/h4H,1-3,10H2,(H2,11,12,13)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(3-azanylpropyl)-8-bromanyl-purin-6-amine
JXQ
JXQ
表記:9-hex-5-ynylpurin-6-amine
組成式:C11 H13 N5
SMILES:Nc1ncnc2n(CCCCC#C)cnc12
InChi:InChI=1S/C11H13N5/c1-2-3-4-5-6-16-8-15-9-10(12)13-7-14-11(9)16/h1,7-8H,3-6H2,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-hex-5-ynylpurin-6-amine
JXT
JXT
表記:8-bromanyl-9-pent-4-ynyl-purin-6-amine
組成式:C10 H10 Br N5
SMILES:Nc1ncnc2n(CCCC#C)c(Br)nc12
InChi:InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-bromanyl-9-pent-4-ynyl-purin-6-amine
JXW
JXW
表記:9-(2-chloroethyl)-8-methyl-purin-6-amine
組成式:C8 H10 Cl N5
SMILES:Cc1nc2c(N)ncnc2n1CCCl
InChi:InChI=1S/C8H10ClN5/c1-5-13-6-7(10)11-4-12-8(6)14(5)3-2-9/h4H,2-3H2,1H3,(H2,10,11,12)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(2-chloroethyl)-8-methyl-purin-6-amine
JXZ
JXZ
表記:2-(6-azanyl-8-methyl-purin-9-yl)ethanol
組成式:C8 H11 N5 O
SMILES:Cc1nc2c(N)ncnc2n1CCO
InChi:InChI=1S/C8H11N5O/c1-5-12-6-7(9)10-4-11-8(6)13(5)2-3-14/h4,14H,2-3H2,1H3,(H2,9,10,11)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:2-(6-azanyl-8-methyl-purin-9-yl)ethanol
JY2
JY2
表記:8-methyl-9-pent-4-ynyl-purin-6-amine
組成式:C11 H13 N5
SMILES:Cc1nc2c(N)ncnc2n1CCCC#C
InChi:InChI=1S/C11H13N5/c1-3-4-5-6-16-8(2)15-9-10(12)13-7-14-11(9)16/h1,7H,4-6H2,2H3,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-methyl-9-pent-4-ynyl-purin-6-amine
JY5
JY5
表記:3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol
組成式:C13 H15 N5 O2
SMILES:Nc1ncnc2n([CH]3CCCCO3)c(nc12)C#CCO
InChi:InChI=1S/C13H15N5O2/c14-12-11-13(16-8-15-12)18(9(17-11)4-3-6-19)10-5-1-2-7-20-10/h8,10,19H,1-2,5-7H2,(H2,14,15,16)/t10-/m1/s1
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol
JYB
JYB
表記:9-ethyl-8-ethynyl-purin-6-amine
組成式:C9 H9 N5
SMILES:CCn1c(nc2c(N)ncnc12)C#C
InChi:InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-ethyl-8-ethynyl-purin-6-amine
JYE
JYE
表記:9-(3-azidopropyl)-8-bromanyl-purin-6-amine
組成式:C8 H9 Br N8
SMILES:Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12
InChi:InChI=1S/C8H9BrN8/c9-8-15-5-6(10)12-4-13-7(5)17(8)3-1-2-14-16-11/h4H,1-3H2,(H2,10,12,13)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(3-azidopropyl)-8-bromanyl-purin-6-amine
JYK
JYK
表記:9-(2-azidoethyl)-8-bromanyl-purin-6-amine
組成式:C7 H7 Br N8
SMILES:Nc1ncnc2n(CCN=[N+]=[N-])c(Br)nc12
InChi:InChI=1S/C7H7BrN8/c8-7-14-4-5(9)11-3-12-6(4)16(7)2-1-13-15-10/h3H,1-2H2,(H2,9,11,12)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(2-azidoethyl)-8-bromanyl-purin-6-amine
JYN
JYN
表記:9-(4-azidobutyl)purin-6-amine
組成式:C9 H12 N8
SMILES:Nc1ncnc2n(CCCCN=[N+]=[N-])cnc12
InChi:InChI=1S/C9H12N8/c10-8-7-9(13-5-12-8)17(6-14-7)4-2-1-3-15-16-11/h5-6H,1-4H2,(H2,10,12,13)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(4-azidobutyl)purin-6-amine

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