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A6H
A6H
表記:6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
組成式:C11 H8 Cl2 N2 O
SMILES:Nc1ccc(Oc2c(Cl)cccc2Cl)nc1
InChi:InChI=1S/C11H8Cl2N2O/c12-8-2-1-3-9(13)11(8)16-10-5-4-7(14)6-15-10/h1-6H,14H2
定義日:2017-08-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
A7H
A7H
表記:6-ethoxy-2-methyl-1,3-benzothiazole
組成式:C10 H11 N O S
SMILES:CCOc1ccc2nc(C)sc2c1
InChi:InChI=1S/C10H11NOS/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9/h4-6H,3H2,1-2H3
定義日:2017-08-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:6-ethoxy-2-methyl-1,3-benzothiazole
A7K
A7K
表記:[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
組成式:C13 H21 N2 O
SMILES:[NH3+]Cc1ccccc1N2CCC(CO)CC2
InChi:InChI=1S/C13H20N2O/c14-9-12-3-1-2-4-13(12)15-7-5-11(10-16)6-8-15/h1-4,11,16H,5-10,14H2/p+1
定義日:2017-08-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
A7N
A7N
表記:(1~{R})-1-(4-ethoxyphenyl)ethanamine
組成式:C10 H15 N O
SMILES:CCOc1ccc(cc1)[CH](C)N
InChi:InChI=1S/C10H15NO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1
定義日:2017-08-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(1~{R})-1-(4-ethoxyphenyl)ethanamine
A8H
A8H
表記:(3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
組成式:C14 H15 N O2
SMILES:O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc3
InChi:InChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17)/t10-,11-,12+/m0/s1
定義日:2017-08-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
A9B
A9B
表記:5-(4-chlorophenyl)furan-2-carbohydrazide
組成式:C11 H9 Cl N2 O2
SMILES:NNC(=O)c1oc(cc1)c2ccc(Cl)cc2
InChi:InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
定義日:2017-08-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:5-(4-chlorophenyl)furan-2-carbohydrazide
BJW
BJW
表記:4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid
組成式:C48 H64 N10 O19 P2 S
SMILES:CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN[C]3(CCCC(O)=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)O[CH]4S3)NC(=O)OCc8ccccc8
InChi:InChI=1S/C48H64N10O19P2S/c1-26(2)55-44(65)32(19-28-20-50-30-14-7-6-13-29(28)30)56-43(64)31(57-47(66)71-21-27-11-4-3-5-12-27)15-8-9-18-54-48(17-10-16-35(59)60)76-40-38(62)34(75-46(40)80-48)23-73-79(69,70)77-78(67,68)72-22-33-37(61)39(63)45(74-33)58-25-53-36-41(49)51-24-52-42(36)58/h3-7,11-14,20,24-26,31-34,37-40,45-46,50,54,61-63H,8-10,15-19,21-23H2,1-2H3,(H,55,65)(H,56,64)(H,57,66)(H,59,60)(H,67,68)(H,69,70)(H2,49,51,52)/t31-,32-,33+,34+,37+,38+,39+,40+,45+,46+,48+/m0/s1
定義日:2017-10-07
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid
BV8
BV8
表記:3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid
組成式:C47 H63 N11 O19 P2 S
SMILES:CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN=C(NCCC(O)=O)S[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)NC(=O)OCc7ccccc7
InChi:InChI=1S/C47H63N11O19P2S/c1-25(2)55-43(66)31(18-27-19-51-29-13-7-6-12-28(27)29)56-42(65)30(57-47(67)72-20-26-10-4-3-5-11-26)14-8-9-16-49-46(50-17-15-34(59)60)80-45-39(64)37(62)33(76-45)22-74-79(70,71)77-78(68,69)73-21-32-36(61)38(63)44(75-32)58-24-54-35-40(48)52-23-53-41(35)58/h3-7,10-13,19,23-25,30-33,36-39,44-45,51,61-64H,8-9,14-18,20-22H2,1-2H3,(H,49,50)(H,55,66)(H,56,65)(H,57,67)(H,59,60)(H,68,69)(H,70,71)(H2,48,52,53)/t30-,31-,32+,33+,36+,37+,38+,39+,44+,45+/m0/s1
定義日:2017-10-15
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid
BVT
BVT
表記:3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid
組成式:C47 H63 N11 O19 P2 S
SMILES:CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN[C]3(NCCC(O)=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)O[CH]4S3)NC(=O)OCc8ccccc8
InChi:InChI=1S/C47H63N11O19P2S/c1-25(2)55-43(65)31(18-27-19-49-29-13-7-6-12-28(27)29)56-42(64)30(57-46(66)71-20-26-10-4-3-5-11-26)14-8-9-16-53-47(54-17-15-34(59)60)76-39-37(62)33(75-45(39)80-47)22-73-79(69,70)77-78(67,68)72-21-32-36(61)38(63)44(74-32)58-24-52-35-40(48)50-23-51-41(35)58/h3-7,10-13,19,23-25,30-33,36-39,44-45,49,53-54,61-63H,8-9,14-18,20-22H2,1-2H3,(H,55,65)(H,56,64)(H,57,66)(H,59,60)(H,67,68)(H,69,70)(H2,48,50,51)/t30-,31-,32+,33+,36+,37+,38+,39+,44+,45+,47-/m0/s1
定義日:2017-10-18
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid
9G5
9G5
表記:(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one
組成式:C26 H24 Cl N3 O3
SMILES:CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)C=C4C(=O)Nc5ccc(Cl)cc45
InChi:InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+
定義日:2017-05-18
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one
CUY
CUY
表記:tetracosyl octadecanoate
組成式:C42 H84 O2
SMILES:C(CCCCCCCC)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3
定義日:2017-10-03
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:tetracosyl octadecanoate
D21
D21
表記:(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
組成式:C37 H71 O8 P
SMILES:CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
定義日:2017-10-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
D3D
D3D
表記:(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
組成式:C40 H77 O10 P
SMILES:P(OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC=CCCCCCCCC)=O)=O
InChi:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17+/t37-,38+/m1/s1
定義日:2017-10-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
FKM
FKM
表記:N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesulfonamide
組成式:C21 H29 N3 O6 S
SMILES:C[CH](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2
InChi:InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1
定義日:2016-11-04
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[[2,4-bis(oxidanylidene)pyrimidin-1-yl]methoxy]-~{N}-[(1~{R})-1-(3-cyclopentyloxyphenyl)ethyl]propane-1-sulfonamide
LLI
LLI
表記:(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
組成式:C27 H36 N4 O4
SMILES:COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:InChI=1S/C27H36N4O4/c1-34-23-13-12-19(18-24(23)35-17-16-30-15-14-28-27(30)33)25-21-10-6-7-11-22(21)26(32)31(29-25)20-8-4-2-3-5-9-20/h6-7,12-13,18,20-22H,2-5,8-11,14-17H2,1H3,(H,28,33)/t21-,22+/m0/s1
定義日:2016-10-21
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
LLN
LLN
表記:(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
組成式:C28 H38 N4 O5
SMILES:OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:InChI=1S/C28H38N4O5/c33-16-18-37-24-12-11-20(19-25(24)36-17-15-31-14-13-29-28(31)35)26-22-9-5-6-10-23(22)27(34)32(30-26)21-7-3-1-2-4-8-21/h5-6,11-12,19,21-23,33H,1-4,7-10,13-18H2,(H,29,35)/t22-,23+/m0/s1
定義日:2016-10-21
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
P50
P50
表記:(19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
組成式:C40 H76 N O9 P
SMILES:O=C(CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC(N)C=O
InChi:InChI=1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(41)33-42)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33,37-38H,3-16,19-32,34-36,41H2,1-2H3,(H,45,46)/b18-17-/t37-,38-/m0/s1
定義日:2017-10-18
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
7QM
7QM
表記:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
組成式:C19 H39 N5 O10
SMILES:C3(O)C(OC1C(C(C(CC1N)N)OC2OC(CN)C(C(C2N)O)O)O)OC(CO)C(C3NC)O
InChi:InChI=1S/C19H39N5O10/c1-24-10-11(26)8(4-25)32-19(14(10)29)34-17-6(22)2-5(21)16(15(17)30)33-18-9(23)13(28)12(27)7(3-20)31-18/h5-19,24-30H,2-4,20-23H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17-,18+,19+/m0/s1
定義日:2016-11-30
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
7XP
7XP
表記:(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
組成式:C17 H34 N4 O10
SMILES:C3(C(O)C(N)C(OC2C(C(OC1C(O)C(C(CO1)O)N)C(CC2N)N)O)OC3CO)O
InChi:InChI=1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
定義日:2016-12-12
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
827
827
表記:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
組成式:C19 H38 N4 O10
SMILES:C1(C(C(O)C(C(CO)O1)O)N)OC2C(N)CC(C(C2O)OC3OCC(O)(C)C(C3O)NC)N
InChi:InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
定義日:2016-12-15
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
B4K
B4K
表記:~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide
組成式:C14 H12 N4 O3
SMILES:CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3
InChi:InChI=1S/C14H12N4O3/c1-7(19)15-13-9-3-4-10(16-14(9)18-17-13)8-2-5-11(20)12(21)6-8/h2-6,20-21H,1H3,(H2,15,16,17,18,19)
定義日:2017-09-08
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide
8AS
8AS
表記:3-(morpholin-4-yl)propanoic acid
組成式:C7 H13 N O3
SMILES:O=C(CCN1CCOCC1)O
InChi:InChI=1S/C7H13NO3/c9-7(10)1-2-8-3-5-11-6-4-8/h1-6H2,(H,9,10)
定義日:2017-01-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-(morpholin-4-yl)propanoic acid
8AV
8AV
表記:(1S)-1-cyclohexylethane-1,2-diamine
組成式:C8 H18 N2
SMILES:NC(C1CCCCC1)CN
InChi:InChI=1S/C8H18N2/c9-6-8(10)7-4-2-1-3-5-7/h7-8H,1-6,9-10H2/t8-/m1/s1
定義日:2017-01-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(1S)-1-cyclohexylethane-1,2-diamine
8AY
8AY
表記:3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
組成式:C13 H16 N2 O2 S
SMILES:C(C)(C)c2cc1c(nc(s1)CC(N)C(=O)O)cc2
InChi:InChI=1S/C13H16N2O2S/c1-7(2)8-3-4-10-11(5-8)18-12(15-10)6-9(14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17)/t9-/m0/s1
定義日:2017-01-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
8B1
8B1
表記:N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
組成式:C31 H47 N5 O4 S
SMILES:O=C(CCN1CCOCC1)NCC(NC(C(NC(CC)=O)Cc3sc2cc(C(C)C)ccc2n3)=O)C4CCCCC4
InChi:InChI=1S/C31H47N5O4S/c1-4-28(37)33-25(19-30-34-24-11-10-23(21(2)3)18-27(24)41-30)31(39)35-26(22-8-6-5-7-9-22)20-32-29(38)12-13-36-14-16-40-17-15-36/h10-11,18,21-22,25-26H,4-9,12-17,19-20H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1
定義日:2017-01-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide

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