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95L
95L
表記:4-amino-6-fluoroquinoline-3-carbohydrazide
組成式:C10 H9 F N4 O
SMILES:NNC(=O)c2cnc1ccc(cc1c2N)F
InChi:InChI=1S/C10H9FN4O/c11-5-1-2-8-6(3-5)9(12)7(4-14-8)10(16)15-13/h1-4H,13H2,(H2,12,14)(H,15,16)
定義日:2017-12-22
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:4-amino-6-fluoroquinoline-3-carbohydrazide
95R
95R
表記:(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
組成式:C16 H17 N O3
SMILES:N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O
InChi:InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,19)/t11-/m1/s1
定義日:2017-12-22
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
W4D
W4D
表記:3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
組成式:C18 H14 N4 O
SMILES:c1ccc(cc1)CN3C=Nc2ccc(cc2C3=O)c4cnnc4
InChi:InChI=1S/C18H14N4O/c23-18-16-8-14(15-9-20-21-10-15)6-7-17(16)19-12-22(18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21)
定義日:2020-09-27
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
W4G
W4G
表記:3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
組成式:C18 H14 N4 O
SMILES:C3(c2ccc(c1cnnc1)cc2N=CN3Cc4ccccc4)=O
InChi:InChI=1S/C18H14N4O/c23-18-16-7-6-14(15-9-20-21-10-15)8-17(16)19-12-22(18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21)
定義日:2020-09-28
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
WA3
WA3
表記:(2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol
組成式:C42 H68 N6 O27 S4
SMILES:C1(C(C(O)C(O)C(O1)CO)O)SC2OC(C(C(C2O)O)O)CSCc8nnn(CC3OC(C(C(C3O)O)O)OC4OC(C(C(C4O)O)O)Cn5cc(nn5)CSCC7C(C(O)C(O)C(SC6C(C(O)C(O)C(CO)O6)O)O7)O)c8
InChi:InChI=1S/C42H68N6O27S4/c49-5-15-21(53)27(59)33(65)39(71-15)78-41-35(67)29(61)23(55)17(73-41)9-76-7-11-1-47(45-43-11)3-13-19(51)25(57)31(63)37(69-13)75-38-32(64)26(58)20(52)14(70-38)4-48-2-12(44-46-48)8-77-10-18-24(56)30(62)36(68)42(74-18)79-40-34(66)28(60)22(54)16(6-50)72-40/h1-2,13-42,49-68H,3-10H2/t13-,14-,15-,16+,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1
定義日:2020-01-09
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:(2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name)
WD1
WD1
表記:2-({[(1S,3S)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol
組成式:C9 H18 F N O2
SMILES:OC(O)CNCC1CC(CCC1)F
InChi:InChI=1S/C9H18FNO2/c10-8-3-1-2-7(4-8)5-11-6-9(12)13/h7-9,11-13H,1-6H2/t7-,8-/m0/s1
定義日:2020-10-14
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:2-({[(1S,3S)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol
C9L
C9L
表記:5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
組成式:C12 H21 N5
SMILES:CCc1c(NC)nc(N)nc1N2CCCCC2
InChi:InChI=1S/C12H21N5/c1-3-9-10(14-2)15-12(13)16-11(9)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H3,13,14,15,16)
定義日:2019-04-18
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:5-ethyl-~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
CEU
CEU
表記:N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
組成式:C10 H18 N6
SMILES:CNc1cc(nc(N)n1)N2CCN(C)CC2
InChi:InChI=1S/C10H18N6/c1-12-8-7-9(14-10(11)13-8)16-5-3-15(2)4-6-16/h7H,3-6H2,1-2H3,(H3,11,12,13,14)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CG0
CG0
表記:N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
組成式:C14 H24 N6
SMILES:CCc1c(NC2CC2)nc(N)nc1N3CCN(C)CC3
InChi:InChI=1S/C14H24N6/c1-3-11-12(16-10-4-5-10)17-14(15)18-13(11)20-8-6-19(2)7-9-20/h10H,3-9H2,1-2H3,(H3,15,16,17,18)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CGX
CGX
表記:N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
組成式:C14 H23 N5
SMILES:CCc1c(NC2CC2)nc(N)nc1N3CCCCC3
InChi:InChI=1S/C14H23N5/c1-2-11-12(16-10-6-7-10)17-14(15)18-13(11)19-8-4-3-5-9-19/h10H,2-9H2,1H3,(H3,15,16,17,18)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
CJ6
CJ6
表記:N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
組成式:C12 H20 N6
SMILES:CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2
InChi:InChI=1S/C12H20N6/c1-17-4-6-18(7-5-17)11-8-10(14-9-2-3-9)15-12(13)16-11/h8-9H,2-7H2,1H3,(H3,13,14,15,16)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CJ9
CJ9
表記:N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
組成式:C12 H19 N5
SMILES:Nc1nc(NC2CC2)cc(n1)N3CCCCC3
InChi:InChI=1S/C12H19N5/c13-12-15-10(14-9-4-5-9)8-11(16-12)17-6-2-1-3-7-17/h8-9H,1-7H2,(H3,13,14,15,16)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
CJF
CJF
表記:N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
組成式:C11 H17 N5 O
SMILES:Nc1nc(NC2CC2)cc(n1)N3CCOCC3
InChi:InChI=1S/C11H17N5O/c12-11-14-9(13-8-1-2-8)7-10(15-11)16-3-5-17-6-4-16/h7-8H,1-6H2,(H3,12,13,14,15)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
CJL
CJL
表記:N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
組成式:C14 H22 N6 O
SMILES:Nc1nc(NC2CC2)cc(n1)N3CCN(CC3)C4COC4
InChi:InChI=1S/C14H22N6O/c15-14-17-12(16-10-1-2-10)7-13(18-14)20-5-3-19(4-6-20)11-8-21-9-11/h7,10-11H,1-6,8-9H2,(H3,15,16,17,18)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
CJR
CJR
表記:N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
組成式:C12 H20 N6 O
SMILES:CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3
InChi:InChI=1S/C12H20N6O/c1-14-10-6-11(16-12(13)15-10)18-4-2-17(3-5-18)9-7-19-8-9/h6,9H,2-5,7-8H2,1H3,(H3,13,14,15,16)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
CJU
CJU
表記:N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
組成式:C10 H17 N5
SMILES:CNc1cc(nc(N)n1)N2CCCCC2
InChi:InChI=1S/C10H17N5/c1-12-8-7-9(14-10(11)13-8)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H3,11,12,13,14)
定義日:2019-04-24
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
E4X
E4X
表記:4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
組成式:C21 H18 Br N3 O4 S
SMILES:C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
InChi:InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1
定義日:2019-10-16
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:4-bromanyl-~{N}-[(1~{S},2~{R})-2-naphthalen-1-yl-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]benzenesulfonamide
HU5
HU5
表記:(1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-3,3-DIMET HYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE
組成式:C27 H45 N5 O5
SMILES:O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,20+/m0/s1
別名:Boceprevir
定義日:2007-01-09
最終更新日:2020-10-22
識別子（ID）:(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
QEL
QEL
表記:4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
組成式:C21 H27 N O2
SMILES:OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C
InChi:InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
別名:Ifenprodil
定義日:2011-01-28
最終更新日:2020-10-21
識別子（ID）:4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
42D
42D
表記:3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
組成式:C11 H19 N O10
SMILES:O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)OC)C(O)C1
InChi:InChI=1S/C11H19NO10/c1-21-10(19)12-6-4(14)2-11(20,9(17)18)22-8(6)7(16)5(15)3-13/h4-8,13-16,20H,2-3H2,1H3,(H,12,19)(H,17,18)/t4-,5+,6+,7+,8+,11+/m0/s1
別名:3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosonic acid
定義日:2009-04-27
最終更新日:2020-10-19
識別子（ID）:3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
YO3
YO3
表記:YO3-biotin
組成式:C21 H19 N2 O
SMILES:CN2C=CC(c1c2cccc1)=[C@H][C@H]=[C@H]c3[n+](c4c(o3)cccc4)C
InChi:InChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1
別名:3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
定義日:2019-10-17
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
R1Q
R1Q
表記:vincristine
組成式:C46 H56 N4 O10
SMILES:CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1
InChi:InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
定義日:2020-08-25
最終更新日:2020-10-16
公開日:2020-10-21
QR8
QR8
表記:(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
組成式:C20 H36 O6
SMILES:C[CH]1C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](C)OC(=O)[CH](C)[CH](O)[CH](C)[CH]1O
InChi:InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10-,11-,12-,13+,14+,15+,17-,18-,19-/m0/s1
定義日:2020-07-28
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
N07
N07
表記:[3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone
組成式:C21 H21 N3 O2
SMILES:Cc1nnc(o1)c2cccc(c2)c3cccc(c3)C(=O)N4CCCCC4
InChi:InChI=1S/C21H21N3O2/c1-15-22-23-20(26-15)18-9-5-7-16(13-18)17-8-6-10-19(14-17)21(25)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3
定義日:2019-04-26
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:[3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone
RQ7
RQ7
表記:6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
組成式:C32 H25 N7 O3 S
SMILES:N4(c1nc(c(cc1)c2cn(nc2)Cc3ccncc3)C(=O)O)Cc5c(CC4)cccc5C(=O)Nc6nc7c(s6)cccc7
InChi:InChI=1S/C32H25N7O3S/c40-30(37-32-35-26-6-1-2-7-27(26)43-32)24-5-3-4-21-12-15-38(19-25(21)24)28-9-8-23(29(36-28)31(41)42)22-16-34-39(18-22)17-20-10-13-33-14-11-20/h1-11,13-14,16,18H,12,15,17,19H2,(H,41,42)(H,35,37,40)
定義日:2020-02-20
最終更新日:2020-10-16
公開日:2020-10-21
識別子（ID）:6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid

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件を2025-07-09に公開中

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