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A1EBV
A1EBV
表記:(3~{S})-3,7-dimethyloct-6-enal
組成式:C10 H18 O
SMILES:C[CH](CCC=C(C)C)CC=O
InChi:InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
別名:(S)-(-)-Citronellal
定義日:2024-09-10
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):(3~{S})-3,7-dimethyloct-6-enal
YAX
YAX
表記:2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
組成式:C47 H51 Cl N10 O4 S
SMILES:Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOc4ccc5nc([nH]c5c4)[CH]6CC[CH](CC6)NC(=O)CNCc7[nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C
InChi:InChI=1S/C47H51ClN10O4S/c1-27-28(2)63-47-43(27)44(30-8-12-33(48)13-9-30)53-40(46-57-56-29(3)58(46)47)24-41(59)50-18-19-61-20-21-62-36-16-17-38-39(23-36)55-45(54-38)31-10-14-34(15-11-31)52-42(60)26-49-25-35-22-32-6-4-5-7-37(32)51-35/h4-9,12-13,16-17,22-23,31,34,40,49,51H,10-11,14-15,18-21,24-26H2,1-3H3,(H,50,59)(H,52,60)(H,54,55)/t31-,34+,40-/m0/s1
定義日:2023-11-28
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
YBI
YBI
表記:~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide
組成式:C50 H56 Cl N11 O3 S
SMILES:Cc1sc2n3c(C)nnc3[CH](CC(=O)N4CCN(CCCOc5ccc6nc([nH]c6c5)[CH]7CC[CH](CC7)NC(=O)CNCc8[nH]c9ccccc9c8)CC4)N=C(c%10ccc(Cl)cc%10)c2c1C
InChi:InChI=1S/C50H56ClN11O3S/c1-30-31(2)66-50-46(30)47(33-9-13-36(51)14-10-33)55-43(49-59-58-32(3)62(49)50)27-45(64)61-22-20-60(21-23-61)19-6-24-65-39-17-18-41-42(26-39)57-48(56-41)34-11-15-37(16-12-34)54-44(63)29-52-28-38-25-35-7-4-5-8-40(35)53-38/h4-5,7-10,13-14,17-18,25-26,34,37,43,52-53H,6,11-12,15-16,19-24,27-29H2,1-3H3,(H,54,63)(H,56,57)/t34-,37+,43-/m0/s1
定義日:2023-11-28
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide
A1H6A
A1H6A
表記:adamantane-1-carboxylic acid
組成式:C11 H16 O2
SMILES:OC(=O)C12CC3CC(CC(C3)C1)C2
InChi:InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/t7-,8+,9-,11-
定義日:2024-03-14
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):adamantane-1-carboxylic acid
A1H7R
A1H7R
表記:(2S)-1-(4-bromophenyl)propan-2-amine
組成式:C9 H12 Br N
SMILES:C[CH](N)Cc1ccc(Br)cc1
InChi:InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
別名:N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)
定義日:2024-04-05
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):(2~{S})-1-(4-bromophenyl)propan-2-amine
OOI
OOI
表記:4-fluorosalicyclic acid
組成式:C7 H5 F O3
SMILES:OC(=O)c1ccc(F)cc1O
InChi:InChI=1S/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
別名:4-fluoranyl-2-oxidanyl-benzoic acid
定義日:2022-09-15
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):4-fluoranyl-2-oxidanyl-benzoic acid
R06
R06
表記:1-[3,5-bis(2-chloranylethanoyl)-1,3,5-triazinan-1-yl]-2-chloranyl-ethanone
組成式:C9 H12 Cl3 N3 O3
SMILES:ClCC(=O)N1CN(CN(C1)C(=O)CCl)C(=O)CCl
InChi:InChI=1S/C9H12Cl3N3O3/c10-1-7(16)13-4-14(8(17)2-11)6-15(5-13)9(18)3-12/h1-6H2
定義日:2022-11-21
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):1-[3,5-bis(2-chloranylethanoyl)-1,3,5-triazinan-1-yl]-2-chloranyl-ethanone
A1IQY
A1IQY
表記:methyl (~{Z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate
組成式:C11 H11 N O4
SMILES:COC(=O)C(C)=Cc1ccc(cc1)[N+]([O-])=O
InChi:InChI=1S/C11H11NO4/c1-8(11(13)16-2)7-9-3-5-10(6-4-9)12(14)15/h3-7H,1-2H3/b8-7-
定義日:2024-10-03
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):methyl (~{Z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate
A1L7S
A1L7S
表記:5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole
組成式:C24 H35 N3 O5 S
SMILES:COc1ccc(CCCc2noc(n2)[CH]3CCCCN3[S](=O)(=O)C4CCCCC4)cc1OC
InChi:InChI=1S/C24H35N3O5S/c1-30-21-15-14-18(17-22(21)31-2)9-8-13-23-25-24(32-26-23)20-12-6-7-16-27(20)33(28,29)19-10-4-3-5-11-19/h14-15,17,19-20H,3-13,16H2,1-2H3/t20-/m0/s1
定義日:2025-02-21
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole
A1L8M
A1L8M
表記:[(2S)-1-oxidanyl-3-[(E)-tetradec-9-enoyl]oxy-propan-2-yl] (Z)-pentadec-9-enoate
組成式:C32 H58 O5
SMILES:CCCCCC=CCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCC
InChi:InChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,30,33H,3-9,14-29H2,1-2H3/b12-10+,13-11-/t30-/m0/s1
定義日:2025-03-07
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):[(2~{S})-1-oxidanyl-3-[(~{E})-tetradec-9-enoyl]oxy-propan-2-yl] (~{Z})-pentadec-9-enoate
7Y8
7Y8
表記:3-[(2R)-2-azanyl-1-oxidanyl-propyl]phenol
組成式:C9 H13 N O2
SMILES:C[CH](N)[CH](O)c1cccc(O)c1
InChi:InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9?/m1/s1
定義日:2021-11-02
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):3-[(2~{R})-2-azanyl-1-oxidanyl-propyl]phenol
7ON
7ON
表記:(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S},3~{R})-4-(cyclopentylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
組成式:C31 H46 F3 N5 O6
SMILES:O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)[CH](NC(=O)C(F)(F)F)C4CCCCC4)C(=O)NC5CCCC5
InChi:InChI=1S/C31H46F3N5O6/c32-31(33,34)30(45)38-23(17-7-2-1-3-8-17)29(44)39-16-19-9-6-12-21(19)24(39)27(42)37-22(15-18-13-14-35-26(18)41)25(40)28(43)36-20-10-4-5-11-20/h17-25,40H,1-16H2,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t18-,19-,21-,22-,23-,24-,25+/m0/s1
定義日:2023-03-01
最終更新日:2025-03-21
公開日:2023-04-05
識別子(ID):(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S},3~{R})-4-(cyclopentylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
J23
J23
表記:3-[(2S)-2-azanyl-1-oxidanyl-propyl]phenol
組成式:C9 H13 N O2
SMILES:C[CH](N)[CH](O)c1cccc(O)c1
InChi:InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1
定義日:2021-03-24
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):3-[(2~{S})-2-azanyl-1-oxidanyl-propyl]phenol
A1ARO
A1ARO
表記:2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-4-amine
組成式:C27 H31 F3 N4 O3 S
SMILES:CN1CCC(Nc2cccc3n(CC(F)(F)F)c(C#CCNc4ccc(cc4OC)S(C)(=O)=O)cc23)CC1
InChi:InChI=1S/C27H31F3N4O3S/c1-33-14-11-19(12-15-33)32-23-7-4-8-25-22(23)16-20(34(25)18-27(28,29)30)6-5-13-31-24-10-9-21(38(3,35)36)17-26(24)37-2/h4,7-10,16-17,19,31-32H,11-15,18H2,1-3H3
定義日:2024-05-13
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-4-amine
A1AXA
A1AXA
表記:{4-[(oxan-4-yl)oxy]phenyl}methanol
組成式:C12 H16 O3
SMILES:OCc1ccc(cc1)OC1CCOCC1
InChi:InChI=1S/C12H16O3/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12-13H,5-9H2
定義日:2024-07-10
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):{4-[(oxan-4-yl)oxy]phenyl}methanol
A1AXB
A1AXB
表記:N-(5-chloro-2-methoxyphenyl)thiourea
組成式:C8 H9 Cl N2 O S
SMILES:COc1ccc(Cl)cc1NC(N)=S
InChi:InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
定義日:2024-07-10
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):N-(5-chloro-2-methoxyphenyl)thiourea
A1AXE
A1AXE
表記:1-methyl-1H-indole-6-carboxylic acid
組成式:C10 H9 N O2
SMILES:O=C(O)c1ccc2ccn(C)c2c1
InChi:InChI=1S/C10H9NO2/c1-11-5-4-7-2-3-8(10(12)13)6-9(7)11/h2-6H,1H3,(H,12,13)
定義日:2024-07-10
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):1-methyl-1H-indole-6-carboxylic acid
A1AXF
A1AXF
表記:1-[5-chloro-4-(difluoromethyl)pyridin-2-yl]piperazine
組成式:C10 H12 Cl F2 N3
SMILES:FC(F)c1cc(ncc1Cl)N1CCNCC1
InChi:InChI=1S/C10H12ClF2N3/c11-8-6-15-9(5-7(8)10(12)13)16-3-1-14-2-4-16/h5-6,10,14H,1-4H2
定義日:2024-07-10
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):1-[5-chloro-4-(difluoromethyl)pyridin-2-yl]piperazine
A1AXQ
A1AXQ
表記:2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole
組成式:C9 H7 Br N2 O
SMILES:Cc1nnc(o1)c1cc(Br)ccc1
InChi:InChI=1S/C9H7BrN2O/c1-6-11-12-9(13-6)7-3-2-4-8(10)5-7/h2-5H,1H3
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole
A1AXR
A1AXR
表記:[3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid
組成式:C12 H12 N2 O2
SMILES:OC(=O)Cn1ccc(n1)c1ccc(C)cc1
InChi:InChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)11-6-7-14(13-11)8-12(15)16/h2-7H,8H2,1H3,(H,15,16)
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):[3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid
A1AXU
A1AXU
表記:5-bromo-2-(1H-pyrazol-1-yl)pyrimidine
組成式:C7 H5 Br N4
SMILES:Brc1cnc(nc1)n1cccn1
InChi:InChI=1S/C7H5BrN4/c8-6-4-9-7(10-5-6)12-3-1-2-11-12/h1-5H
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):5-bromo-2-(1H-pyrazol-1-yl)pyrimidine
A1AXV
A1AXV
表記:N-(3-methylphenyl)thiourea
組成式:C8 H10 N2 S
SMILES:S=C(N)Nc1cc(C)ccc1
InChi:InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):N-(3-methylphenyl)thiourea
A1AXY
A1AXY
表記:N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea
組成式:C15 H21 N3 S
SMILES:S=C(NCCc1ccccn1)NC1CC2CCC1C2
InChi:InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)/t11-,12?,14?/m1/s1
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea
A1AXZ
A1AXZ
表記:3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-one
組成式:C11 H12 N2 O S
SMILES:O=C1CNC(=S)N1CCc1ccccc1
InChi:InChI=1S/C11H12N2OS/c14-10-8-12-11(15)13(10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-one
A1AYA
A1AYA
表記:[2-(4-methylpiperazin-1-yl)phenyl]methanol
組成式:C12 H18 N2 O
SMILES:CN1CCN(CC1)c1ccccc1CO
InChi:InChI=1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-5-3-2-4-11(12)10-15/h2-5,15H,6-10H2,1H3
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子(ID):[2-(4-methylpiperazin-1-yl)phenyl]methanol

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