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TWR
TWR
表記:2-(4-amino-3-fluorophenoxy)-N,N-dimethylacetamide
組成式:C10 H13 F N2 O2
SMILES:CN(C)C(=O)COc1ccc(N)c(F)c1
InChi:InChI=1S/C10H13FN2O2/c1-13(2)10(14)6-15-7-3-4-9(12)8(11)5-7/h3-5H,6,12H2,1-2H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:2-(4-amino-3-fluorophenoxy)-N,N-dimethylacetamide
TX0
TX0
表記:thiophene-3-carboxylic acid
組成式:C5 H4 O2 S
SMILES:O=C(O)c1ccsc1
InChi:InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:thiophene-3-carboxylic acid
V5L
V5L
表記:1-(4-methoxyphenyl)-1,2,3,4-tetrazole
組成式:C8 H8 N4 O
SMILES:COc1ccc(cc1)n2cnnn2
InChi:InChI=1S/C8H8N4O/c1-13-8-4-2-7(3-5-8)12-6-9-10-11-12/h2-6H,1H3
定義日:2023-07-07
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-(4-methoxyphenyl)-1,2,3,4-tetrazole
VLF
VLF
表記:4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide
組成式:C17 H19 N O4 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)C(=O)CO
InChi:InChI=1S/C17H19NO4S/c1-13-7-9-15(10-8-13)23(21,22)18-16(17(20)12-19)11-14-5-3-2-4-6-14/h2-10,16,18-19H,11-12H2,1H3/t16-/m0/s1
定義日:2023-03-15
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide
V6C
V6C
表記:1-(3-methoxyphenyl)-1,2,3,4-tetrazole
組成式:C8 H8 N4 O
SMILES:COc1cccc(c1)n2cnnn2
InChi:InChI=1S/C8H8N4O/c1-13-8-4-2-3-7(5-8)12-6-9-10-11-12/h2-6H,1H3
定義日:2023-07-07
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-(3-methoxyphenyl)-1,2,3,4-tetrazole
TZ9
TZ9
表記:6,8-bis(fluoranyl)chromene
組成式:C9 H6 F2 O
SMILES:Fc1cc(F)c2OCC=Cc2c1
InChi:InChI=1S/C9H6F2O/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-2,4-5H,3H2
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:6,8-difluoro-2H-1-benzopyran
X1B
X1B
表記:{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde
組成式:C18 H19 N5 O4
SMILES:O=C1C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(O)cc1
InChi:InChI=1S/C18H19N5O4/c1-22-10-20-8-12(22)7-14(19)17-21-15(18(27)23(17)9-16(25)26)6-11-2-4-13(24)5-3-11/h2-6,8,10,14,24H,7,9,19H2,1H3,(H,25,26)/b15-6-/t14-/m0/s1
別名:CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY)
定義日:2023-10-18
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
TZR
TZR
表記:1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
組成式:C13 H17 N O2
SMILES:OCC1CN(CC1c1ccccc1)C(=O)C
InChi:InChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
U0O
U0O
表記:5-iodo-1H-imidazole
組成式:C3 H3 I N2
SMILES:Ic1cnc[NH]1
InChi:InChI=1S/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:5-iodo-1H-imidazole
YWK
YWK
表記:pentafluoropropanoic acid
組成式:C3 H F5 O2
SMILES:FC(F)(F)C(F)(F)C(=O)O
InChi:InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
定義日:2023-06-22
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:pentafluoropropanoic acid
XI3
XI3
表記:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
組成式:C27 H25 F N6 O S
SMILES:Cc1ccc(cc1F)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1
InChi:InChI=1S/C27H25FN6OS/c1-17-4-6-21(12-23(17)28)34-15-22-25(32-34)30-16-31-26(22)33-9-2-3-20(14-33)27(35)29-13-18-5-7-24-19(11-18)8-10-36-24/h4-8,10-12,15-16,20H,2-3,9,13-14H2,1H3,(H,29,35)/t20-/m0/s1
定義日:2022-11-21
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
U1I
U1I
表記:methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
組成式:C13 H17 N O2
SMILES:COC(=O)C1(CCNC1)c1ccc(C)cc1
InChi:InChI=1S/C13H17NO2/c1-10-3-5-11(6-4-10)13(12(15)16-2)7-8-14-9-13/h3-6,14H,7-9H2,1-2H3/t13-/m0/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
XJ5
XJ5
表記:[(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone
組成式:C25 H36 N2 O
SMILES:CC1(C)CN(CCC1N)C(=O)C12CC3CC(CC(C)(C3)C1)(C2)c1ccccc1
InChi:InChI=1S/C25H36N2O/c1-22(2)17-27(10-9-20(22)26)21(28)25-13-18-11-23(3,15-25)14-24(12-18,16-25)19-7-5-4-6-8-19/h4-8,18,20H,9-17,26H2,1-3H3/t18-,20-,23+,24+,25-/m0/s1
定義日:2022-11-22
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:[(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone
U1X
U1X
表記:N-phenylpyrrolidine-1-carboxamide
組成式:C11 H14 N2 O
SMILES:O=C(Nc1ccccc1)N1CCCC1
InChi:InChI=1S/C11H14N2O/c14-11(13-8-4-5-9-13)12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,14)
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:N-phenylpyrrolidine-1-carboxamide
U29
U29
表記:methyl (5S)-1-acetyl-5-methyl-L-prolinate
組成式:C9 H15 N O3
SMILES:CC1CCC(C(=O)OC)N1C(=O)C
InChi:InChI=1S/C9H15NO3/c1-6-4-5-8(9(12)13-3)10(6)7(2)11/h6,8H,4-5H2,1-3H3/t6-,8-/m0/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:methyl (5S)-1-acetyl-5-methyl-L-prolinate
XKE
XKE
表記:(1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
組成式:C32 H40 N4 O
SMILES:C=C(c1ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2)=C1c1ccccc1
InChi:InChI=1S/C32H40N4O/c1-24(25-15-10-7-11-16-25)32-22-21-29(37)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30-33-35-36-34-30/h7-8,10-13,15-18,28-29,37H,1-6,9,14,19-23H2,(H,33,34,35,36)/t28-,29+,32-/m0/s1
定義日:2022-11-23
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1R,3aR,6aR)-4-phenyl-3a-(1-phenylethenyl)-5-[9-(1H-tetrazol-5-yl)nonyl]-1,2,3,3a,6,6a-hexahydropentalen-1-ol (non-preferred name)
U2R
U2R
表記:(4-fluorophenoxy)acetic acid
組成式:C8 H7 F O3
SMILES:O=C(O)COc1ccc(F)cc1
InChi:InChI=1S/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(4-fluorophenoxy)acetic acid
U3C
U3C
表記:N-(6-methylpyridin-2-yl)-D-prolinamide
組成式:C11 H15 N3 O
SMILES:O=C(Nc1cccc(C)n1)C1CCCN1
InChi:InChI=1S/C11H15N3O/c1-8-4-2-6-10(13-8)14-11(15)9-5-3-7-12-9/h2,4,6,9,12H,3,5,7H2,1H3,(H,13,14,15)/t9-/m1/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:N-(6-methylpyridin-2-yl)-D-prolinamide
W5W
W5W
表記:(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
組成式:C18 H20 O7
SMILES:CO[C]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
InChi:InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1
定義日:2023-05-03
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1~{S},2~{S},11~{a}~{S})-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11~{a}-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
U3R
U3R
表記:(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
組成式:C13 H15 N O3
SMILES:OC(=O)C1CN(CC1c1ccccc1)C(=O)C
InChi:InChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
U4C
U4C
表記:(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
組成式:C12 H14 N2 O
SMILES:O=C1Nc2ccccc2CC21CCCN2
InChi:InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m0/s1
定義日:2023-08-29
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
U4Z
U4Z
表記:gamma-Carotene
組成式:C40 H56
SMILES:CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChi:InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
別名:2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene
定義日:2023-05-15
最終更新日:2023-11-24
公開日:2023-11-22
識別子（ID）:2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene
KXL
KXL
表記:(2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide
組成式:C22 H28 N4 O4
SMILES:CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC(=O)NCCc2ccccn2
InChi:InChI=1S/C22H28N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18-19,27H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1
定義日:2022-06-07
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(2~{S})-~{N}-[(2~{S})-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-~{N}'-(2-pyridin-2-ylethyl)butanediamide
K1L
K1L
表記:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one
組成式:C21 H24 F N9 O11 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](C[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7C(=O)N=CNc67
InChi:InChI=1S/C21H24FN9O11P2/c22-11-16-10(40-21(11)31-7-28-12-17(23)24-4-25-18(12)31)3-39-44(36,37)41-15-8(2-38-43(34,35)42-16)1-9(14(15)32)30-6-29-13-19(30)26-5-27-20(13)33/h4-11,14-16,21,32H,1-3H2,(H,34,35)(H,36,37)(H2,23,24,25)(H,26,27,33)/t8-,9-,10-,11-,14+,15-,16-,21-/m1/s1
定義日:2022-05-16
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one
K43
K43
表記:9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
組成式:C22 H26 F2 N10 O8 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](C[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
InChi:InChI=1S/C22H26F2N10O8P2/c23-13-11(33-7-31-15-19(25)27-5-29-21(15)33)1-9-3-39-43(35,36)42-18-10(4-40-44(37,38)41-17(9)13)2-12(14(18)24)34-8-32-16-20(26)28-6-30-22(16)34/h5-14,17-18H,1-4H2,(H,35,36)(H,37,38)(H2,25,27,29)(H2,26,28,30)/t9-,10-,11-,12-,13+,14+,17-,18-/m1/s1
別名:3',3'-c-di-(2'F,2'dAMP)
定義日:2022-05-19
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine

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件を2024-09-11に公開中

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