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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)
RRB
RRB
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
組成式:C22 H27 N5 O9 S
SMILES:N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4cc(CO)cc(N)c34
InChi:InChI=1S/C22H27N5O9S/c23-14-6-12(8-28)7-16-18(14)27(10-25-16)22-20(31)19(30)17(36-22)9-35-37(33,34)26-21(32)15(24)5-11-1-3-13(29)4-2-11/h1-4,6-7,10,15,17,19-20,22,28-31H,5,8-9,23-24H2,(H,26,32)/t15-,17+,19+,20+,22+/m0/s1
定義日:2020-10-20
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
RRW
RRW
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
組成式:C19 H29 N5 O8 S
SMILES:CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23
InChi:InChI=1S/C19H29N5O8S/c1-9(2)3-12(21)18(28)23-33(29,30)31-7-14-16(26)17(27)19(32-14)24-8-22-13-5-10(6-25)4-11(20)15(13)24/h4-5,8-9,12,14,16-17,19,25-27H,3,6-7,20-21H2,1-2H3,(H,23,28)/t12-,14+,16+,17+,19+/m0/s1
定義日:2020-10-20
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
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
Q2Z
Q2Z
表記:Carborane ethyl-sulfonamide
組成式:C4 H6 B10 N O2 S
SMILES:N[S](=O)(=O)CC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
InChi:InChI=1S/C4H6B10NO2S/c15-18(16,17)2-1-4-3-5(4)7(3)8(3)6(3,4)10(4)9(4,5)11(5,7)13(7,8)12(6,8,10)14(9,10,11)13/h1-2H2,(H2,15,16,17)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
Q38
Q38
表記:Carborane nido-pentyl-sulfonamide
組成式:C7 H12 B9 N O2 S
SMILES:N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
InChi:InChI=1S/C7H12B9NO2S/c17-20(18,19)5-3-1-2-4-7-6-8-10-9(7)13(7)11(6,7)12(6,8)14(8,10)15(9,10,13)16(11,12,13)14/h1-5H2,(H2,17,18,19)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
Q3E
Q3E
表記:Carborane propyl-sulfonamide
組成式:C5 H8 B10 N O2 S
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
InChi:InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-4-6(5)8(4)9(4)7(4,5)11(5)10(5,6)12(6,8)14(8,9)13(7,9,11)15(10,11,12)14/h1-3H2,(H2,16,17,18)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
Q3H
Q3H
表記:Carborane nido-hexyl-sulfonamide
組成式:C8 H14 B9 N O2 S
SMILES:N[S](=O)(=O)CCCCCC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
InChi:InChI=1S/C8H14B9NO2S/c18-21(19,20)6-4-2-1-3-5-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h1-6H2,(H2,18,19,20)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
Q3K
Q3K
表記:Carborane closo-hexyl-sulfonamide
組成式:C8 H14 B10 N O2 S
SMILES:N[S](=O)(=O)CCCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
InChi:InChI=1S/C8H14B10NO2S/c19-22(20,21)6-4-2-1-3-5-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h1-6H2,(H2,19,20,21)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
Q3N
Q3N
表記:Carborane closo-pentyl-sulfonamide
組成式:C7 H12 B10 N O2 S
SMILES:N[S](=O)(=O)CCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
InChi:InChI=1S/C7H12B10NO2S/c18-21(19,20)5-3-1-2-4-7-6-8(7)10(6)11(6)9(6,7)13(7)12(7,8)14(8,10)16(10,11)15(9,11,13)17(12,13,14)16/h1-5H2,(H2,18,19,20)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
Q3Q
Q3Q
表記:Carborane closo-butyl-sulfonamide
組成式:C6 H10 B10 N O2 S
SMILES:N[S](=O)(=O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
InChi:InChI=1S/C6H10B10NO2S/c17-20(18,19)4-2-1-3-6-5-7(6)9(5)10(5)8(5,6)12(6)11(6,7)13(7,9)15(9,10)14(8,10,12)16(11,12,13)15/h1-4H2,(H2,17,18,19)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
Q3T
Q3T
表記:Carborane methyl-sulfonamide
組成式:C3 H4 B10 N O2 S
SMILES:N[S](=O)(=O)C[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
InChi:InChI=1S/C3H4B10NO2S/c14-17(15,16)1-3-2-4(3)6(2)7(2)5(2,3)9(3)8(3,4)10(4,6)12(6,7)11(5,7,9)13(8,9,10)12/h1H2,(H2,14,15,16)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
Q4B
Q4B
表記:Carborane nido-pentyl-sulfonamide
組成式:C7 H12 B9 N O2 S
SMILES:N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
InChi:InChI=1S/C7H12B9NO2S/c17-20(18,19)5-3-1-2-4-7-6-8-10-9(7)13(7)11(6,7)12(6,8)14(8,10)15(9,10,13)16(11,12,13)14/h1-5H2,(H2,17,18,19)
定義日:2020-05-07
最終更新日:2020-10-23
公開日:2020-10-28
QGD
QGD
表記:O-{(R)-hydroxy[(2R)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine
組成式:C40 H80 N O9 P
SMILES:C(O)(C(COP(OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)(=O)O)N)=O
InChi:InChI=1S/C40H80NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h37-38H,3-36,41H2,1-2H3,(H,43,44)(H,45,46)/t37-,38+/m1/s1
定義日:2019-10-28
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:O-{(R)-hydroxy[(2R)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine
QJB
QJB
表記:2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide
組成式:C17 H23 N O6 S
SMILES:C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2[CH](O)[CH]1O
InChi:InChI=1S/C17H23NO6S/c1-9-14(21)15(22)16-17(23-9)24-11-4-3-10(7-12(11)25-16)8-13(20)18-5-2-6-19/h3-4,7,9,14-17,19,21-22H,2,5-6,8H2,1H3,(H,18,20)/t9-,14+,15+,16-,17-/m0/s1
定義日:2020-06-17
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide
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
EDX
EDX
表記:(2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
組成式:C15 H22 N4 O4
SMILES:NC(=N)NCCCC[CH](NC(=O)OCc1ccccc1)C(O)=O
InChi:InChI=1S/C15H22N4O4/c16-14(17)18-9-5-4-8-12(13(20)21)19-15(22)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,19,22)(H,20,21)(H4,16,17,18)/t12-/m0/s1
定義日:2019-12-13
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:(2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
95F
95F
表記:5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
組成式:C11 H18 N4 O
SMILES:c2(nc(N1CCOCC1)c(c(n2)C)CC)N
InChi:InChI=1S/C11H18N4O/c1-3-9-8(2)13-11(12)14-10(9)15-4-6-16-7-5-15/h3-7H2,1-2H3,(H2,12,13,14)
定義日:2017-12-22
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
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
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
N9Z
N9Z
表記:2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
組成式:C17 H18 N8
SMILES:Cn1cc(Nc2nc(NC3(C)CC3)c4nc(CC#N)ccc4n2)cn1
InChi:InChI=1S/C17H18N8/c1-17(6-7-17)24-15-14-13(4-3-11(20-14)5-8-18)22-16(23-15)21-12-9-19-25(2)10-12/h3-4,9-10H,5-7H2,1-2H3,(H2,21,22,23,24)
定義日:2019-11-21
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
NB5
NB5
表記:7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
組成式:C26 H28 F N9 O
SMILES:CN1CC2(CC(C2)n3cc(Nc4nc(OC5(C)CC5)c6nc(c(F)cc6n4)c7cnc(C)nc7)cn3)C1
InChi:InChI=1S/C26H28FN9O/c1-15-28-9-16(10-29-15)21-19(27)6-20-22(33-21)23(37-25(2)4-5-25)34-24(32-20)31-17-11-30-36(12-17)18-7-26(8-18)13-35(3)14-26/h6,9-12,18H,4-5,7-8,13-14H2,1-3H3,(H,31,32,34)
定義日:2019-11-21
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
NBK
NBK
表記:7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
組成式:C25 H28 F N9 O
SMILES:CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(c(F)cc5n3)c6cnc(C)nc6)cn2
InChi:InChI=1S/C25H28FN9O/c1-15-27-11-16(12-28-15)21-19(26)10-20-22(32-21)23(36-25(2)6-7-25)33-24(31-20)30-17-13-29-35(14-17)18-4-8-34(3)9-5-18/h10-14,18H,4-9H2,1-3H3,(H,30,31,33)
定義日:2019-11-21
最終更新日:2020-10-23
公開日:2020-10-28
識別子（ID）:7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine

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件を2024-08-14に公開中

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