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A1BTC
A1BTC
表記:(2S)-4-[(2-methoxyphenyl)acetyl]piperazine-2-carboxamide
組成式:C14 H19 N3 O3
SMILES:O=C(Cc1ccccc1OC)N1CC(NCC1)C(N)=O
InChi:InChI=1S/C14H19N3O3/c1-20-12-5-3-2-4-10(12)8-13(18)17-7-6-16-11(9-17)14(15)19/h2-5,11,16H,6-9H2,1H3,(H2,15,19)/t11-/m0/s1
定義日:2025-01-15
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:(2S)-4-[(2-methoxyphenyl)acetyl]piperazine-2-carboxamide
A1BTF
A1BTF
表記:4-methyl-N~1~-(2-methylphenyl)benzene-1,3-dicarboxamide
組成式:C16 H16 N2 O2
SMILES:O=C(Nc1ccccc1C)c1ccc(C)c(c1)C(N)=O
InChi:InChI=1S/C16H16N2O2/c1-10-7-8-12(9-13(10)15(17)19)16(20)18-14-6-4-3-5-11(14)2/h3-9H,1-2H3,(H2,17,19)(H,18,20)
定義日:2025-01-15
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:4-methyl-N~1~-(2-methylphenyl)benzene-1,3-dicarboxamide
A1D6D
A1D6D
表記:4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one
組成式:C17 H12 Cl F N4 O2
SMILES:COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccc(F)cc34
InChi:InChI=1S/C17H12ClFN4O2/c1-25-10-3-5-14-13(7-10)20-15(24)8-23(14)16-11-6-9(19)2-4-12(11)21-17(18)22-16/h2-7H,8H2,1H3,(H,20,24)
定義日:2024-02-28
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one
A1D6E
A1D6E
表記:6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-~{N}-methyl-quinazolin-2-amine
組成式:C19 H19 F N4 O
SMILES:CNc1nc2ccc(F)cc2c(n1)N3CCCc4cc(OC)ccc34
InChi:InChI=1S/C19H19FN4O/c1-21-19-22-16-7-5-13(20)11-15(16)18(23-19)24-9-3-4-12-10-14(25-2)6-8-17(12)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22,23)
定義日:2024-02-28
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-~{N}-methyl-quinazolin-2-amine
A1D7B
A1D7B
表記:~{S}-(2-acetamidoethyl) (6~{S})-6-chloranyldecanethioate
組成式:C14 H26 Cl N O2 S
SMILES:CCCC[CH](Cl)CCCCC(=O)SCCNC(C)=O
InChi:InChI=1S/C14H26ClNO2S/c1-3-4-7-13(15)8-5-6-9-14(18)19-11-10-16-12(2)17/h13H,3-11H2,1-2H3,(H,16,17)/t13-/m0/s1
定義日:2024-03-29
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:~{S}-(2-acetamidoethyl) (6~{S})-6-chloranyldecanethioate
A1D7F
A1D7F
表記:5-[(2~{S},7~{R})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol
組成式:C15 H23 Cl O2
SMILES:C[CH](Cl)CCCC[CH](C)Cc1cc(O)cc(O)c1
InChi:InChI=1S/C15H23ClO2/c1-11(5-3-4-6-12(2)16)7-13-8-14(17)10-15(18)9-13/h8-12,17-18H,3-7H2,1-2H3/t11-,12+/m0/s1
定義日:2024-04-02
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:5-[(2~{S},7~{R})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol
A1EAP
A1EAP
表記:3-bromanyl-5-(2-ethylimidazo[1,2-a]pyridin-3-yl)carbonyl-2-oxidanyl-benzenecarbonitrile
組成式:C17 H12 Br N3 O2
SMILES:CCc1nc2ccccn2c1C(=O)c3cc(Br)c(O)c(c3)C#N
InChi:InChI=1S/C17H12BrN3O2/c1-2-13-15(21-6-4-3-5-14(21)20-13)17(23)10-7-11(9-19)16(22)12(18)8-10/h3-8,22H,2H2,1H3
別名:Lingdolinurad
定義日:2024-08-15
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:3-bromanyl-5-(2-ethylimidazo[1,2-a]pyridin-3-yl)carbonyl-2-oxidanyl-benzenecarbonitrile
3CN
3CN
表記:3-AMINOPROPANE
組成式:C3 H9 N
SMILES:NCCC
InChi:InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
定義日:1999-11-01
最終更新日:2025-02-19
識別子（ID）:propan-1-amine
MYR
MYR
表記:MYRISTIC ACID
組成式:C14 H28 O2
SMILES:O=C(O)CCCCCCCCCCCCC
InChi:InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
定義日:1999-07-07
最終更新日:2025-02-18
識別子（ID）:tetradecanoic acid
C2K
C2K
表記:(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide
組成式:C25 H23 Cl F3 N3 O4
SMILES:FC(F)(F)c1ccc2C(=O)N[CH](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N
InChi:InChI=1S/C25H23ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)/t19-/m0/s1
定義日:2017-11-08
最終更新日:2025-02-18
公開日:2018-04-11
識別子（ID）:(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide
A1H3Y
A1H3Y
表記:2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethanol
組成式:C17 H17 N O2
SMILES:OCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChi:InChI=1S/C17H17NO2/c19-9-8-14-11-18-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,18-19H,8-9,12H2
定義日:2024-02-08
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethanol
A1H3Z
A1H3Z
表記:4-(5-phenylmethoxy-1~{H}-indol-3-yl)butan-2-one
組成式:C19 H19 N O2
SMILES:CC(=O)CCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChi:InChI=1S/C19H19NO2/c1-14(21)7-8-16-12-20-19-10-9-17(11-18(16)19)22-13-15-5-3-2-4-6-15/h2-6,9-12,20H,7-8,13H2,1H3
定義日:2024-02-08
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:4-(5-phenylmethoxy-1~{H}-indol-3-yl)butan-2-one
W5T
W5T
表記:~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
組成式:C14 H19 Cl N2 O3 S
SMILES:CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2
InChi:InChI=1S/C14H19ClN2O3S/c1-11(18)16-10-12-6-8-17(9-7-12)21(19,20)14-4-2-13(15)3-5-14/h2-5,12H,6-10H2,1H3,(H,16,18)
定義日:2023-09-25
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
PAB
PAB
表記:4-AMINOBENZOIC ACID
組成式:C7 H7 N O2
SMILES:O=C(O)c1ccc(N)cc1
InChi:InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
定義日:1999-07-08
最終更新日:2025-02-14
識別子（ID）:4-aminobenzoic acid
A1IHA
A1IHA
表記:2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide
組成式:C48 H65 N5 O6 S
SMILES:Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2
InChi:InChI=1S/C48H65N5O6S/c1-34-22-35(2)47(36(3)23-34)60(56,57)52-41-15-16-43-42(27-41)51-44(53(43)32-37-12-8-7-9-13-37)14-10-5-4-6-11-17-49-46(55)33-59-21-20-58-19-18-50-45(54)31-48-28-38-24-39(29-48)26-40(25-38)30-48/h7-9,12-13,15-16,22-23,27,38-40,52H,4-6,10-11,14,17-21,24-26,28-33H2,1-3H3,(H,49,55)(H,50,54)/t38?,39?,40?,48-
定義日:2024-07-05
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide
A1IHB
A1IHB
表記:2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide
組成式:C42 H54 N4 O3 S
SMILES:Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2
InChi:InChI=1S/C42H54N4O3S/c1-29-18-30(2)41(31(3)19-29)50(48,49)45-36-15-16-38-37(23-36)44-39(46(38)28-32-12-8-7-9-13-32)14-10-5-4-6-11-17-43-40(47)27-42-24-33-20-34(25-42)22-35(21-33)26-42/h7-9,12-13,15-16,18-19,23,33-35,45H,4-6,10-11,14,17,20-22,24-28H2,1-3H3,(H,43,47)/t33?,34?,35?,42-
定義日:2024-07-05
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide
A1ITA
A1ITA
表記:5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide
組成式:C23 H25 N9 O2
SMILES:CNc1nc(Nc2ccc(cc2)N3CCOCC3)c(nc1c4cncc5n(C)cnc45)C(N)=O
InChi:InChI=1S/C23H25N9O2/c1-25-22-19(16-11-26-12-17-18(16)27-13-31(17)2)29-20(21(24)33)23(30-22)28-14-3-5-15(6-4-14)32-7-9-34-10-8-32/h3-6,11-13H,7-10H2,1-2H3,(H2,24,33)(H2,25,28,30)
定義日:2024-10-29
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide
A1ITB
A1ITB
表記:5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
組成式:C21 H20 F3 N9 O
SMILES:Cn1cnc2c1cncc2c3nc(C(N)=O)c(Nc4cn(CC(F)(F)F)nc4C)nc3C5CC5
InChi:InChI=1S/C21H20F3N9O/c1-10-13(7-33(31-10)8-21(22,23)24)28-20-18(19(25)34)29-17(15(30-20)11-3-4-11)12-5-26-6-14-16(12)27-9-32(14)2/h5-7,9,11H,3-4,8H2,1-2H3,(H2,25,34)(H,28,30)
定義日:2024-10-29
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
A1ITC
A1ITC
表記:6-(1-methylbenzimidazol-4-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide
組成式:C23 H23 N7 O2
SMILES:Cn1cnc2c1cccc2c3cnc(Nc4ccc(cc4)N5CCOCC5)c(n3)C(N)=O
InChi:InChI=1S/C23H23N7O2/c1-29-14-26-20-17(3-2-4-19(20)29)18-13-25-23(21(28-18)22(24)31)27-15-5-7-16(8-6-15)30-9-11-32-12-10-30/h2-8,13-14H,9-12H2,1H3,(H2,24,31)(H,25,27)
定義日:2024-10-29
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:6-(1-methylbenzimidazol-4-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide
A1L2E
A1L2E
表記:(2~{S})-2-[(2-nitro-4-phenyl-phenyl)methyl]-2~{H}-furan-5-one
組成式:C17 H13 N O4
SMILES:O=C1O[CH](Cc2ccc(cc2[N](=O)=O)c3ccccc3)C=C1
InChi:InChI=1S/C17H13NO4/c19-17-9-8-15(22-17)10-14-7-6-13(11-16(14)18(20)21)12-4-2-1-3-5-12/h1-9,11,15H,10H2/t15-/m1/s1
定義日:2024-06-12
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:(2~{S})-2-[(2-nitro-4-phenyl-phenyl)methyl]-2~{H}-furan-5-one
JY9
JY9
表記:4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite
組成式:C27 H31 N4 O5 P
SMILES:NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3ccc(CCCO)c4cccnc34
InChi:InChI=1S/C27H31N4O5P/c28-17-20-7-3-9-22-19(6-1-2-15-36-37(34)35)16-24(30-25(20)22)27(33)31-23-12-11-18(8-5-14-32)21-10-4-13-29-26(21)23/h3-4,7,9-13,16,32,34-35H,1-2,5-6,8,14-15,17,28H2,(H,31,33)
定義日:2023-08-10
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite
JOL
JOL
表記:2-chloranyl-~{N}-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
組成式:C15 H21 Cl N2 O3 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
InChi:InChI=1S/C15H21ClN2O3S/c1-12-2-4-14(5-3-12)22(20,21)18-8-6-13(7-9-18)11-17-15(19)10-16/h2-5,13H,6-11H2,1H3,(H,17,19)
定義日:2023-08-08
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:2-chloranyl-~{N}-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
A1A7Y
A1A7Y
表記:9-cyclopentyl-9H-purin-6-amine
組成式:C10 H13 N5
SMILES:Nc1ncnc2c1ncn2C1CCCC1
InChi:InChI=1S/C10H13N5/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2,(H2,11,12,13)
定義日:2024-09-17
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:9-cyclopentyl-9H-purin-6-amine
A1AEE
A1AEE
表記:2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium
組成式:C30 H26 N5 O S
SMILES:CN1C=C/C(=Cc2sc3ccccc3[n+]2CC(=O)NCc2ccccc2n2cccn2)c2ccccc21
InChi:InChI=1S/C30H25N5OS/c1-33-18-15-22(24-10-3-5-12-26(24)33)19-30-34(27-13-6-7-14-28(27)37-30)21-29(36)31-20-23-9-2-4-11-25(23)35-17-8-16-32-35/h2-19H,20-21H2,1H3/p+1
別名:365A-087
定義日:2024-02-07
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium
A1AEF
A1AEF
表記:3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
組成式:C27 H23 F N3 O S
SMILES:Fc1ccccc1CNC(=O)C[n+]1c2ccccc2sc1C=C1/C=CN(C)c2ccccc21
InChi:InChI=1S/C27H22FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-16H,17-18H2,1H3/p+1
別名:365A-088
定義日:2024-02-07
最終更新日:2025-02-14
公開日:2025-02-19
識別子（ID）:3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium

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