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KMI
KMI
表記:4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
組成式:C14 H17 N3
SMILES:Cc1cc(nc(N)c1)c1cccc(CNC)c1
InChi:InChI=1S/C14H17N3/c1-10-6-13(17-14(15)7-10)12-5-3-4-11(8-12)9-16-2/h3-8,16H,9H2,1-2H3,(H2,15,17)
定義日:2022-02-04
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
KMR
KMR
表記:4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
組成式:C14 H24 N4
SMILES:Cc1cc(CCCN2CCN(C)CC2)nc(N)c1
InChi:InChI=1S/C14H24N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,3-9H2,1-2H3,(H2,15,16)
定義日:2022-02-07
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
L3X
L3X
表記:3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)
組成式:C12 H18 N7 O7 P
SMILES:O=P(O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1NC(=O)CN
InChi:InChI=1S/C12H18N7O7P/c13-1-6(20)18-7-5(2-25-27(22,23)24)26-12(9(7)21)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,21H,1-2,13H2,(H,18,20)(H2,14,15,16)(H2,22,23,24)/t5-,7-,9-,12-/m1/s1
定義日:2022-02-25
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)
868
868
表記:S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate
組成式:C14 H28 N3 O8 P S
SMILES:C[CH](N)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C14H28N3O8PS/c1-9(15)13(21)27-7-6-16-10(18)4-5-17-12(20)11(19)14(2,3)8-25-26(22,23)24/h9,11,19H,4-8,15H2,1-3H3,(H,16,18)(H,17,20)(H2,22,23,24)/t9-,11-/m1/s1
定義日:2022-03-02
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-azanylpropanethioate
K7U
K7U
表記:6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
組成式:C12 H13 F2 N3
SMILES:Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
InChi:InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
定義日:2022-02-03
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
K8F
K8F
表記:6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
組成式:C12 H17 F2 N3
SMILES:Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1
InChi:InChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16)
定義日:2022-02-03
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
K8O
K8O
表記:6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
組成式:C14 H17 F2 N3
SMILES:Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1
InChi:InChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)
定義日:2022-02-03
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
K90
K90
表記:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
組成式:C14 H20 N4
SMILES:Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1
InChi:InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)
定義日:2022-02-03
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
K9C
K9C
表記:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
組成式:C10 H13 N3
SMILES:Cc1cc(C#CCNC)nc(N)c1
InChi:InChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)
定義日:2022-02-03
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
2QI
2QI
表記:calcitroic acid
組成式:C23 H34 O4
SMILES:C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1
別名:(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid
定義日:2021-06-23
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid
M5L
M5L
表記:6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
組成式:C14 H21 F2 N3
SMILES:Cc1cc(CCCN2CCC(F)(F)CC2)nc(N)c1
InChi:InChI=1S/C14H21F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,2-8H2,1H3,(H2,17,18)
定義日:2022-03-14
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
7IB
7IB
表記:8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid
組成式:C14 H14 N2 O4
SMILES:Nc1ccc(CCCC(O)=O)c2ccc(nc12)C(O)=O
InChi:InChI=1S/C14H14N2O4/c15-10-6-4-8(2-1-3-12(17)18)9-5-7-11(14(19)20)16-13(9)10/h4-7H,1-3,15H2,(H,17,18)(H,19,20)
定義日:2021-08-05
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid
7SU
7SU
表記:(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid
組成式:C25 H18 Cl3 F N2 O4
SMILES:Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(C=CC(O)=O)c14
InChi:InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+
別名:(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid
定義日:2021-08-25
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(~{E})-3-[1-[[5-(2-fluoranylpropan-2-yl)-3-[2,4,6-tris(chloranyl)phenyl]-1,2-oxazol-4-yl]carbonyl]-3-methyl-indol-4-yl]prop-2-enoic acid
N70
N70
表記:4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol
組成式:C17 H16 N4 O2
SMILES:Cc1cc(Nc2ccc(O)cc2)nc(Nc3ccc(O)cc3)n1
InChi:InChI=1S/C17H16N4O2/c1-11-10-16(19-12-2-6-14(22)7-3-12)21-17(18-11)20-13-4-8-15(23)9-5-13/h2-10,22-23H,1H3,(H2,18,19,20,21)
定義日:2021-07-17
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol
57I
57I
表記:methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
組成式:C22 H23 N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O
InChi:InChI=1S/C22H23NO10/c1-12-7-9-13(10-8-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-5-3-4-6-15(14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
定義日:2021-07-16
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
59O
59O
表記:methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
組成式:C22 H22 Cl N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O
InChi:InChI=1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
定義日:2021-07-16
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
5A4
5A4
表記:methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
組成式:C22 H22 F N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(F)cc1[N+]([O-])=O
InChi:InChI=1S/C22H22FNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
定義日:2021-07-16
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
5BI
5BI
表記:methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside
組成式:C23 H22 F3 N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
InChi:InChI=1S/C23H22F3NO10/c1-11-3-5-12(6-4-11)20(30)36-18-17(29)16(10-28)35-22(34-2)19(18)37-21(31)14-8-7-13(23(24,25)26)9-15(14)27(32)33/h3-9,16-19,22,28-29H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
定義日:2021-07-16
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside
5EI
5EI
表記:methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside
組成式:C22 H23 N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1cccc(c1)[N+]([O-])=O
InChi:InChI=1S/C22H23NO10/c1-12-6-8-13(9-7-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-4-3-5-15(10-14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
定義日:2021-07-16
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside
O5X
O5X
表記:6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
組成式:C12 H17 N3
SMILES:Cc1cc(C#CCCN(C)C)nc(N)c1
InChi:InChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14)
定義日:2022-04-25
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
O6I
O6I
表記:6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
組成式:C12 H21 N3
SMILES:Cc1cc(CCCCN(C)C)nc(N)c1
InChi:InChI=1S/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)
定義日:2022-04-25
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
BGI
BGI
表記:(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
組成式:C20 H25 N5 O10
SMILES:Oc1ccc(nc1)C(O)C(C)C(N)C(=O)NC(C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O
InChi:InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
別名:Nikkomycin Z
定義日:2021-11-15
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
QLF
QLF
表記:(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C19 H19 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m0/s1
定義日:2022-06-14
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
QLU
QLU
表記:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C19 H19 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
InChi:InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m1/s1
定義日:2022-06-14
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
3IM
3IM
表記:2,6-ditert-butyl-4-methyl-phenol
組成式:C15 H24 O
SMILES:Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
InChi:InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
別名:2,6-di-tert-butyl-p-cresol
定義日:2021-07-18
最終更新日:2022-07-08
公開日:2022-07-13
識別子（ID）:2,6-di~{tert}-butyl-4-methyl-phenol

224931

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