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9CT
9CT
表記:~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide
組成式:C23 H26 N4 O4
SMILES:CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2
InChi:InChI=1S/C23H26N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,29)
定義日:2017-05-09
最終更新日:2024-09-27
公開日:2018-04-04
識別子（ID）:~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide
A1AIV
A1AIV
表記:4-aminobutanenitrile
組成式:C4 H8 N2
SMILES:N#CCCCN
InChi:InChI=1S/C4H8N2/c5-3-1-2-4-6/h1-3,5H2
定義日:2024-03-25
最終更新日:2024-09-27
公開日:2024-06-05
識別子（ID）:4-aminobutanenitrile
A1AJE
A1AJE
表記:(S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid
組成式:C8 H9 N O4 S
SMILES:OS(=O)c1cc(c(OC)cc1)C(N)=O
InChi:InChI=1S/C8H9NO4S/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10/h2-4H,1H3,(H2,9,10)(H,11,12)
定義日:2024-04-03
最終更新日:2024-09-27
公開日:2024-05-15
識別子（ID）:(S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid
A1ALE
A1ALE
表記:(2S)-2-amino-7-(dimethylamino)-7-oxoheptanoic acid
組成式:C9 H18 N2 O3
SMILES:NC(CCCCC(=O)N(C)C)C(=O)O
InChi:InChI=1S/C9H18N2O3/c1-11(2)8(12)6-4-3-5-7(10)9(13)14/h7H,3-6,10H2,1-2H3,(H,13,14)/t7-/m0/s1
定義日:2024-04-08
最終更新日:2024-09-27
公開日:2024-07-03
識別子（ID）:(2S)-2-amino-7-(dimethylamino)-7-oxoheptanoic acid
A1APQ
A1APQ
表記:(4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
組成式:C23 H23 N5 O4
SMILES:OC1(C#Cc2ccc3C4CC(C4)n4c(C(=O)NC)c(nc4c3c2)C(N)=O)CCN(C)C1=O
InChi:InChI=1S/C23H23N5O4/c1-25-21(30)18-17(19(24)29)26-20-16-9-12(5-6-23(32)7-8-27(2)22(23)31)3-4-15(16)13-10-14(11-13)28(18)20/h3-4,9,13-14,32H,7-8,10-11H2,1-2H3,(H2,24,29)(H,25,30)/t13-,14+,23-/m0/s1
定義日:2024-04-25
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:(4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
A1APR
A1APR
表記:(9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
組成式:C23 H23 F N8 O
SMILES:Cc1c(N)cncc1c1cc2cc(ncc2c(N)c1F)Nc1cc2CCN(C)C(=O)Cn2n1
InChi:InChI=1S/C23H23FN8O/c1-12-16(8-27-10-18(12)25)15-5-13-6-19(28-9-17(13)23(26)22(15)24)29-20-7-14-3-4-31(2)21(33)11-32(14)30-20/h5-10H,3-4,11,25-26H2,1-2H3,(H,28,29,30)
定義日:2024-04-25
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:(9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
A1AQQ
A1AQQ
表記:[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
組成式:C51 H56 F2 N5 O11 P S
SMILES:O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C)C)C1=O
InChi:InChI=1S/C51H56F2N5O11PS/c1-50(2,3)44(55-46(61)42-26-33-25-34(18-20-41(33)71-42)51(52,53)70(65,66)67)49(64)57-28-35(27-39(57)48(63)56-22-24-69-40(30-56)32-14-9-7-10-15-32)68-23-11-6-4-5-8-13-31-16-12-17-36-37(31)29-58(47(36)62)38-19-21-43(59)54-45(38)60/h7,9-10,12,14-18,20,25-26,35,38-40,44H,4-6,11,19,21-24,27-30H2,1-3H3,(H,55,61)(H,54,59,60)(H2,65,66,67)/t35-,38+,39-,40-,44+/m0/s1
定義日:2024-05-01
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
A1AQU
A1AQU
表記:N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide
組成式:C9 H12 N2 O2 S2
SMILES:O=S(C)(=O)Nc1ccc(cc1)CNC=S
InChi:InChI=1S/C9H12N2O2S2/c1-15(12,13)11-9-4-2-8(3-5-9)6-10-7-14/h2-5,7,11H,6H2,1H3,(H,10,14)
別名:N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form
定義日:2024-05-03
最終更新日:2024-09-27
公開日:2024-07-24
識別子（ID）:N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide
A1ATX
A1ATX
表記:(1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine
組成式:C18 H18 N2 O2 S
SMILES:CC(NCCc1nsc2ccccc21)c1cccc2OCOc21
InChi:InChI=1S/C18H18N2O2S/c1-12(13-6-4-7-16-18(13)22-11-21-16)19-10-9-15-14-5-2-3-8-17(14)23-20-15/h2-8,12,19H,9-11H2,1H3/t12-/m1/s1
定義日:2024-05-31
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:(1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine
A1AWE
A1AWE
表記:2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate
組成式:C12 H13 N O6 S
SMILES:CC(SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
InChi:InChI=1S/C12H13NO6S/c1-8(20-3-2-17-6-14)9-4-11-12(19-7-18-11)5-10(9)13(15)16/h4-6,8H,2-3,7H2,1H3/t8-/m1/s1
定義日:2024-07-01
最終更新日:2024-09-27
公開日:2024-09-18
識別子（ID）:2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate
A1AWF
A1AWF
表記:(2S,4R,5S,6S,8R,12R,13R)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal
組成式:C20 H36 O5
SMILES:CC(CC(C)C(=O)CCC(C)C(O)CC)C(O)C(C)C(=O)C(C)C=O
InChi:InChI=1S/C20H36O5/c1-7-17(22)12(2)8-9-18(23)13(3)10-14(4)19(24)16(6)20(25)15(5)11-21/h11-17,19,22,24H,7-10H2,1-6H3/t12-,13-,14+,15+,16-,17-,19+/m1/s1
定義日:2024-07-01
最終更新日:2024-09-27
公開日:2024-09-18
識別子（ID）:(2S,4R,5S,6S,8R,12R,13R)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal
A1AZ1
A1AZ1
表記:2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
組成式:C29 H32 N6 O
SMILES:Cn1cc(cn1)c1nc2ccccc2c(c1)C1(NC(=O)c2cc(ccc2C)N2CCN(C)CC2)CC1
InChi:InChI=1S/C29H32N6O/c1-20-8-9-22(35-14-12-33(2)13-15-35)16-24(20)28(36)32-29(10-11-29)25-17-27(21-18-30-34(3)19-21)31-26-7-5-4-6-23(25)26/h4-9,16-19H,10-15H2,1-3H3,(H,32,36)
定義日:2024-07-25
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
A1AZ2
A1AZ2
表記:3-methyl-D-histidine
組成式:C7 H11 N3 O2
SMILES:NC(Cc1cncn1C)C(=O)O
InChi:InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1
定義日:2024-07-25
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:3-methyl-D-histidine
A1AZ5
A1AZ5
表記:(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
組成式:C27 H45 N7 O
SMILES:CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)C=CC)NCCCCCN(C)C
InChi:InChI=1S/C27H45N7O/c1-6-14-25(35)30-22-15-16-24-23(21-22)26(28-17-10-7-8-12-19-33(2)3)32-27(31-24)29-18-11-9-13-20-34(4)5/h6,14-16,21H,7-13,17-20H2,1-5H3,(H,30,35)(H2,28,29,31,32)/b14-6+
定義日:2024-07-29
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
A1D5B
A1D5B
表記:methyl (2~{S})-2,6-bis(azanyl)hexanoate
組成式:C7 H16 N2 O2
SMILES:COC(=O)[CH](N)CCCCN
InChi:InChI=1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1
別名:Methyl lysinate
定義日:2024-01-02
最終更新日:2024-09-27
公開日:2024-07-03
識別子（ID）:methyl (2~{S})-2,6-bis(azanyl)hexanoate
A1D5E
A1D5E
表記:(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
組成式:C8 H15 N3 O4
SMILES:NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O
InChi:InChI=1S/C8H15N3O4/c9-1-2-10-8(14)15-5-3-6(7(12)13)11-4-5/h5-6,11H,1-4,9H2,(H,10,14)(H,12,13)/t5-,6+/m1/s1
別名:4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)-
定義日:2024-01-04
最終更新日:2024-09-27
公開日:2024-07-03
識別子（ID）:(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
A1D5P
A1D5P
表記:(2~{R},3~{S})-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-propanoic acid
組成式:C9 H11 N O4
SMILES:N[CH]([CH](O)c1ccc(O)cc1)C(O)=O
InChi:InChI=1S/C9H11NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7-8,11-12H,10H2,(H,13,14)/t7-,8+/m1/s1
別名:(betaS)-beta-hydroxy-D-tyrosine
定義日:2024-01-26
最終更新日:2024-09-27
公開日:2024-06-12
識別子（ID）:(2~{R},3~{S})-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-propanoic acid
A1D64
A1D64
表記:(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
組成式:C9 H12 N2 O2 S
SMILES:N[CH](CSc1ccc(N)cc1)C(O)=O
InChi:InChI=1S/C9H12N2O2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
別名:S-(4-aminophenyl)cysteine
定義日:2024-03-27
最終更新日:2024-09-27
公開日:2024-04-24
識別子（ID）:(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
A1D79
A1D79
表記:1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea
組成式:C23 H22 Cl2 N2 O4 S2
SMILES:CC(C)(O)c1csc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3ccc2c4cccc(Cl)c4Cl
InChi:InChI=1S/C23H22Cl2N2O4S2/c1-23(2,29)14-11-19(32-12-14)33(30,31)27-22(28)26-21-15-6-3-5-13(15)9-10-17(21)16-7-4-8-18(24)20(16)25/h4,7-12,29H,3,5-6H2,1-2H3,(H2,26,27,28)
定義日:2024-05-14
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea
A1D9H
A1D9H
表記:tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-azanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
組成式:C27 H41 N5 O5
SMILES:CC(C)(C)OC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(C)(C)C
InChi:InChI=1S/C27H41N5O5/c1-26(2,3)21(32-25(36)37-27(4,5)6)24(35)31-20(14-17-10-8-7-9-11-17)23(34)30-19(16-28)15-18-12-13-29-22(18)33/h7-11,16,18-21,28H,12-15H2,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/b28-16+/t18-,19+,20+,21-/m1/s1
定義日:2024-06-27
最終更新日:2024-09-27
公開日:2024-07-31
識別子（ID）:~{tert}-butyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
A1H0F
A1H0F
表記:(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
組成式:C5 H8 F2 O3
SMILES:OC[CH]1OCC(F)(F)[CH]1O
InChi:InChI=1S/C5H8F2O3/c6-5(7)2-10-3(1-8)4(5)9/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
定義日:2023-12-15
最終更新日:2024-09-27
公開日:2024-02-21
識別子（ID）:(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
1HB
1HB
表記:(4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide
組成式:C7 H16 N2 O2
SMILES:O=C(N(C)C)CCC(N)CO
InChi:InChI=1S/C7H16N2O2/c1-9(2)7(11)4-3-6(8)5-10/h6,10H,3-5,8H2,1-2H3/t6-/m0/s1
別名:N,N-dimethyl-L-glutamine aldehyde, bound form
定義日:2013-02-04
最終更新日:2024-09-27
公開日:2013-02-15
識別子（ID）:(4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide
1HD
1HD
表記:N-[(2S)-2-amino-3-hydroxypropyl]acetamide
組成式:C5 H12 N2 O2
SMILES:O=C(NCC(N)CO)C
InChi:InChI=1S/C5H12N2O2/c1-4(9)7-2-5(6)3-8/h5,8H,2-3,6H2,1H3,(H,7,9)/t5-/m0/s1
定義日:2013-02-05
最終更新日:2024-09-27
公開日:2013-02-15
識別子（ID）:N-[(2S)-2-amino-3-hydroxypropyl]acetamide
1HZ
1HZ
表記:5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
組成式:C18 H22 N6 O7 S
SMILES:O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4cccc(O)c4O
InChi:InChI=1S/C18H22N6O7S/c19-16-12-17(21-7-20-16)24(8-22-12)18-15(28)14(27)11(31-18)6-23-32(29,30)5-4-9-2-1-3-10(25)13(9)26/h1-3,7-8,11,14-15,18,23,25-28H,4-6H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
定義日:2013-02-09
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
1IC
1IC
表記:O-octanoyl-D-serine
組成式:C11 H21 N O4
SMILES:OC(=O)C(N)COC(=O)CCCCCCC
InChi:InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(13)16-8-9(12)11(14)15/h9H,2-8,12H2,1H3,(H,14,15)/t9-/m1/s1
定義日:2021-06-22
最終更新日:2024-09-27
公開日:2021-12-15
識別子（ID）:O-octanoyl-D-serine

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