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5L5
5L5
表記:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl hept-6-ynoate
組成式:C35 H43 Cl N2 O8
SMILES:C#CCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C=3CC(OC(=O)N=3)C(C)C3OC13C)cc(OC)c2Cl
InChi:InChI=1S/C35H43ClN2O8/c1-8-9-10-11-15-31(40)45-29-20-30(39)38(5)25-17-23(18-28(43-7)32(25)36)16-21(2)13-12-14-26(42-6)24-19-27(44-34(41)37-24)22(3)33-35(29,4)46-33/h1,12-14,17-18,22,26-27,29,33H,9-11,15-16,19-20H2,2-7H3/b14-12+,21-13+/t22-,26-,27+,29+,33+,35+/m1/s1
定義日:2021-07-20
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl hept-6-ynoate
3E6
3E6
表記:Rebaudioside A2
組成式:C44 H70 O23
SMILES:C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH](O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O
InChi:InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(58)30(54)26(50)20(14-47)63-38)23(43)6-10-44(17,16-43)67-39-35(65-37-33(57)29(53)25(49)19(13-46)62-37)31(55)27(51)21(64-39)15-60-36-32(56)28(52)24(48)18(12-45)61-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,41-,42-,43-,44+/m1/s1
定義日:2021-07-13
最終更新日:2021-12-03
公開日:2021-12-08
3IR
3IR
表記:(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
組成式:C13 H12 N2 O S
SMILES:O=C(Nc1sccn1)[CH]2C[CH]2c3ccccc3
InChi:InChI=1S/C13H12N2OS/c16-12(15-13-14-6-7-17-13)11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H,14,15,16)/t10-,11+/m0/s1
別名:((1R,2R)-2-Phenyl-N-(1,3-thiazol-2-yl) cyclopropanecarboxamide
定義日:2021-06-25
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
2NU
2NU
表記:2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide
組成式:C9 H12 Br N3 O
SMILES:CN(C1CC1)C(=O)Cn2cc(Br)cn2
InChi:InChI=1S/C9H12BrN3O/c1-12(8-2-3-8)9(14)6-13-5-7(10)4-11-13/h4-5,8H,2-3,6H2,1H3
定義日:2021-06-23
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide
JDF
JDF
表記:steviol-19-o-glucoside
組成式:C26 H40 O8
SMILES:C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](O)(CC[CH]23)C4)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O
InChi:InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,17(25)6-10-26(14,32)13-25)7-4-8-24(16,3)22(31)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30,32H,1,4-13H2,2-3H3/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
定義日:2021-05-21
最終更新日:2021-12-03
公開日:2021-12-08
JDO
JDO
表記:rebaudioside D
組成式:C50 H80 O28
SMILES:C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O
InChi:InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1
定義日:2021-05-21
最終更新日:2021-12-03
公開日:2021-12-08
PO9
PO9
表記:[(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2S)-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (Z)-octadec-9-enoate
組成式:C40 H78 O13 P2
SMILES:CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-/t37-,38+/m0/s1
定義日:2021-01-07
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S})-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate
QOV
QOV
表記:5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
組成式:C14 H13 Cl N4 O3 S
SMILES:n12cccc(c1nc(n2)C)NS(c3c(OC)ccc(Cl)c3)(=O)=O
InChi:InChI=1S/C14H13ClN4O3S/c1-9-16-14-11(4-3-7-19(14)17-9)18-23(20,21)13-8-10(15)5-6-12(13)22-2/h3-8,18H,1-2H3
定義日:2019-12-05
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
QOY
QOY
表記:5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
組成式:C13 H11 Cl N4 O3 S
SMILES:n21cccc(c1ncn2)NS(=O)(c3c(OC)ccc(Cl)c3)=O
InChi:InChI=1S/C13H11ClN4O3S/c1-21-11-5-4-9(14)7-12(11)22(19,20)17-10-3-2-6-18-13(10)15-8-16-18/h2-8,17H,1H3
定義日:2019-12-05
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
VUS
VUS
表記:3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C10 H20 B N2 O5
SMILES:O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O
InChi:InChI=1S/C10H20BN2O5/c14-9(15)8-10(2-1-4-11(16,17)18)3-5-12-7(10)6-13-8/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10-/m0/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(3aS,4S,6aR)-4-carboxyhexahydropyrrolo[3,4-b]pyrrol-3a(1H)-yl]propyl}(trihydroxido)borate(1-)
VUV
VUV
表記:3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C8 H17 B N O5
SMILES:O=C(O)C1NCCC1CCC[B-](O)(O)O
InChi:InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl}(trihydroxido)borate(1-)
VUY
VUY
表記:3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C9 H17 B N O5 S
SMILES:O=C(O)C1NCC2SCC12CCC[B-](O)(O)O
InChi:InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-10-06
識別子（ID）:{3-[(1S,2S,5R)-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)
VV1
VV1
表記:3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C9 H18 B N2 O5
SMILES:O=C(O)C1NCC2NCC12CCC[B-](O)(O)O
InChi:InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)
VV4
VV4
表記:3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C10 H20 B N2 O5
SMILES:O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O
InChi:InChI=1S/C10H20BN2O5/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16,17)18/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10+/m1/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(1R,5S,8R)-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl}(trihydroxido)borate(1-)
H96
H96
表記:[2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
組成式:C21 H24 N2 O3 S
SMILES:COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1
InChi:InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m1/s1
定義日:2020-12-01
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:[2,7-dimethoxy-9-[[(3~{R})-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
VAJ
VAJ
表記:[1,1'-biphenyl]-3,4'-dicarboxylic acid
組成式:C14 H10 O4
SMILES:c2(ccc(c1cc(ccc1)C(=O)O)cc2)C(O)=O
InChi:InChI=1S/C14H10O4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)(H,17,18)
定義日:2020-07-22
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:[1,1'-biphenyl]-3,4'-dicarboxylic acid
X8Y
X8Y
表記:(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:C19 H30 N6 O7
SMILES:N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+](=O)[O-])cc(cc2)N=[N+]=[N-]
InChi:InChI=1S/C19H30N6O7/c20-24-23-12-5-6-13(15(9-12)25(31)32)21-7-3-1-2-4-8-22-14-10-19(30,11-26)18(29)17(28)16(14)27/h5-6,9,14,16-18,21-22,26-30H,1-4,7-8,10-11H2/t14-,16-,17+,18-,19-/m0/s1
定義日:2020-12-06
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
XV7
XV7
表記:9H-fluorene-2,7-disulfonate
組成式:C13 H10 O6 S2
SMILES:c12c(ccc(S(O)(=O)=O)c1)c3ccc(cc3C2)S(O)(=O)=O
InChi:InChI=1S/C13H10O6S2/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19)
定義日:2021-01-15
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:9H-fluorene-2,7-disulfonic acid
VKZ
VKZ
表記:4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:C24 H30 Cl Ir N4 O3 S
SMILES:CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(CCc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2
InChi:InChI=1S/C14H16N4O3S.C10H15.ClH.Ir/c15-11-6-8-17-13(9-11)14(19)18-7-5-10-1-3-12(4-2-10)22(16,20)21
定義日:2021-05-26
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:4-[2-(4'-azanyl-1-chloranyl-2,3,4,5,6-pentamethyl-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide
VL2
VL2
表記:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:C24 H28 Cl Ir N4 O5 S
SMILES:CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2
InChi:InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13
定義日:2021-05-26
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide
SJ2
SJ2
表記:~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
組成式:C9 H20 N4 O2
SMILES:CN([CH](CO)CCCNC(N)=N)C(C)=O
InChi:InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1
定義日:2020-11-16
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
SKN
SKN
表記:((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid
組成式:C24 H27 B N4 O4
SMILES:CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
InChi:InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
別名:[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid
定義日:2020-11-23
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid
466
466
表記:N-[6-(3-ethoxyphenyl)-1H-indazol-3-yl]benzamide
組成式:C22 H19 N3 O2
SMILES:CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
InChi:InChI=1S/C22H19N3O2/c1-2-27-18-10-6-9-16(13-18)17-11-12-19-20(14-17)24-25-21(19)23-22(26)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H2,23,24,25,26)
定義日:2021-06-28
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:~{N}-[6-(3-ethoxyphenyl)-1~{H}-indazol-3-yl]benzamide
A1I
A1I
表記:N-(cyclopent-3-ene-1-carbonyl)-L-histidine
組成式:C12 H15 N3 O3
SMILES:O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1
InChi:InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
定義日:2021-11-04
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:N-(cyclopent-3-ene-1-carbonyl)-L-histidine
8YI
8YI
表記:(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
組成式:C10 H11 N3 O2
SMILES:O=C(O)C(Cc1[NH]cnc1)n1cccc1
InChi:InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
定義日:2021-10-01
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid

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件を2024-07-10に公開中

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