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33L
33L
表記:N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
組成式:C18 H21 N3 O2
SMILES:O=C(NCCN)C(NC(=O)c1ccccc1)Cc2ccccc2
InChi:InChI=1S/C18H21N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,23)(H,21,22)/t16-/m0/s1
別名:Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamide, bound form
定義日:2014-06-10
最終更新日:2024-09-27
公開日:2015-08-05
識別子（ID）:N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
33S
33S
表記:3-iodo-L-phenylalanine
組成式:C9 H10 I N O2
SMILES:Ic1cc(ccc1)CC(C(=O)O)N
InChi:InChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
定義日:2014-06-13
最終更新日:2024-09-27
公開日:2014-11-12
識別子（ID）:3-iodo-L-phenylalanine
79B
79B
表記:11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
組成式:C33 H34 N4 O2
SMILES:OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
InChi:InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m1/s1
定義日:2016-09-15
最終更新日:2024-09-27
公開日:2017-10-25
識別子（ID）:11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
33X
33X
表記:N-methyl-D-alanine
組成式:C4 H9 N O2
SMILES:O=C(O)C(NC)C
InChi:InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1
定義日:2014-06-16
最終更新日:2024-09-27
公開日:2014-11-12
識別子（ID）:N-methyl-D-alanine
79L
79L
表記:(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
組成式:C31 H44 N4 O7
SMILES:COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1
InChi:InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+,29+/m1/s1
定義日:2016-09-16
最終更新日:2024-09-27
公開日:2016-11-09
識別子（ID）:(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
79P
79P
表記:(2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
組成式:C32 H43 N5 O6
SMILES:C[CH](CO)[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)CN4CCOCC4
InChi:InChI=1S/C32H43N5O6/c1-21(20-38)30(40)27(16-23-8-4-3-5-9-23)35-32(42)28(17-24-18-33-26-11-7-6-10-25(24)26)36-31(41)22(2)34-29(39)19-37-12-14-43-15-13-37/h3-11,18,21-22,27-28,30,33,38,40H,12-17,19-20H2,1-2H3,(H,34,39)(H,35,42)(H,36,41)/t21-,22-,27+,28+,30+/m1/s1
定義日:2016-09-18
最終更新日:2024-09-27
公開日:2016-11-09
識別子（ID）:(2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
79S
79S
表記:(2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
組成式:C25 H28 N6 O2
SMILES:C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[CH](C#N)C(=O)N(C)C)cc5
InChi:InChI=1S/C25H28N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1
定義日:2016-09-19
最終更新日:2024-09-27
公開日:2016-10-26
識別子（ID）:(2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
34E
34E
表記:(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
組成式:C13 H27 N3 O3
SMILES:O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1
InChi:InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
定義日:2014-06-16
最終更新日:2024-09-27
公開日:2014-11-12
識別子（ID）:(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
34H
34H
表記:(2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID
組成式:C9 H10 O4
SMILES:O=C(O)C(O)Cc1ccc(O)cc1
InChi:InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1
定義日:2010-07-21
最終更新日:2024-09-27
識別子（ID）:(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
7AB
7AB
表記:(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
組成式:C21 H28 O
SMILES:C1CC(C=CC/1=C(C=CC=2C(C)(CCCC=2C)C)C)=[C@H]C=O
InChi:InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-
定義日:2007-02-16
最終更新日:2024-09-27
識別子（ID）:(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
7AS
7AS
表記:4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide
組成式:C25 H29 F4 N3 O3 S
SMILES:c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C(NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)(F)F
InChi:InChI=1S/C25H29F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-21,30-31H,12-14H2,1-3H3,(H,32,33)/b30-15-/t20-,21-/m0/s1
別名:covalently linked Odanacatib
定義日:2016-09-26
最終更新日:2024-09-27
公開日:2017-01-25
識別子（ID）:4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl}-L-leucinamide
35J
35J
表記:N-(pyridin-3-ylmethyl)thioformamide
組成式:C7 H8 N2 S
SMILES:S=CNCc1cccnc1
InChi:InChI=1S/C7H8N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4,6H,5H2,(H,9,10)
定義日:2014-06-19
最終更新日:2024-09-27
公開日:2015-09-30
識別子（ID）:N-(pyridin-3-ylmethyl)thioformamide
35P
35P
表記:(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
組成式:C16 H20 N2 O5 S
SMILES:c1c(cccc1)OCC(=O)NC(C2NC(C(S2)(C)C)C(O)=O)C=O
InChi:InChI=1S/C16H20N2O5S/c1-16(2)13(15(21)22)18-14(24-16)11(8-19)17-12(20)9-23-10-6-4-3-5-7-10/h3-8,11,13-14,18H,9H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
別名:OPEN FORM - PENICILLIN V
定義日:2014-06-19
最終更新日:2024-09-27
公開日:2014-07-08
識別子（ID）:(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
35V
35V
表記:4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
組成式:C19 H25 N O5 S
SMILES:O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
InChi:InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1
定義日:2014-06-23
最終更新日:2024-09-27
公開日:2014-07-23
識別子（ID）:4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
7BB
7BB
表記:trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybutyl)carbamoyl}oxy)cyclohexanecarboxylic acid
組成式:C15 H24 N2 O6 S
SMILES:O=C(OC1CCC(C(=O)O)CC1)N(C(=CS)N)CCCCC(=O)O
InChi:InChI=1S/C15H24N2O6S/c16-12(9-24)17(8-2-1-3-13(18)19)15(22)23-11-6-4-10(5-7-11)14(20)21/h9-11,24H,1-8,16H2,(H,18,19)(H,20,21)/b12-9+/t10-,11-
定義日:2012-01-04
最終更新日:2024-09-27
識別子（ID）:trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybutyl)carbamoyl}oxy)cyclohexanecarboxylic acid
35Z
35Z
表記:2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
組成式:C25 H25 N5 O3
SMILES:COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C
InChi:InChI=1S/C25H25N5O3/c1-3-21(31)30-11-8-25(9-12-30)15-27-24(32)18-14-20(28-22(18)25)19-7-10-26-23(29-19)16-5-4-6-17(13-16)33-2/h3-7,10,13-14,28H,1,8-9,11-12,15H2,2H3,(H,27,32)
定義日:2021-06-23
最終更新日:2024-09-27
公開日:2021-10-20
識別子（ID）:2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
368
368
表記:(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
組成式:C18 H21 B N4 O5
SMILES:O=C(OC(c1ccc(cc1)B2OCC(O2)CO)CNC(=[N@H])N)c3cccnc3
InChi:InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
定義日:2005-05-20
最終更新日:2024-09-27
識別子（ID）:(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
36D
36D
表記:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
組成式:C13 H20 N2 O4 S
SMILES:O=C(O)C(NC(=O)C(O)C(N)Cc1sccc1)CCC
InChi:InChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
定義日:2014-06-24
最終更新日:2024-09-27
公開日:2015-07-29
識別子（ID）:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
7BY
7BY
表記:N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide
組成式:C20 H29 N5 O3
SMILES:c21nc(nc(c1cc(c(c2)OC)OC)NCCCNC(=O)CC)N3CCCC3
InChi:InChI=1S/C20H29N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h12-13H,4-11H2,1-3H3,(H,21,26)(H,22,23,24)
定義日:2016-09-30
最終更新日:2024-09-27
公開日:2016-11-09
識別子（ID）:N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide
7CC
7CC
表記:N,N-diethyl-L-asparagine
組成式:C8 H16 N2 O3
SMILES:O=C(O)C(CC(N(CC)CC)=O)N
InChi:InChI=1S/C8H16N2O3/c1-3-10(4-2)7(11)5-6(9)8(12)13/h6H,3-5,9H2,1-2H3,(H,12,13)/t6-/m0/s1
定義日:2016-10-03
最終更新日:2024-09-27
公開日:2017-01-11
識別子（ID）:N,N-diethyl-L-asparagine
37O
37O
表記:N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
組成式:C35 H40 N8 O4
SMILES:O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
InChi:InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
定義日:2014-07-01
最終更新日:2024-09-27
公開日:2014-10-29
識別子（ID）:N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
37Q
37Q
表記:N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
組成式:C20 H16 N6 O
SMILES:O=C(C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4
InChi:InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27)
定義日:2014-07-01
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
7D8
7D8
表記:(1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol
組成式:C8 H13 F O3
SMILES:OC[C]12C[CH]1C[CH](F)[CH](O)[CH]2O
InChi:InChI=1S/C8H13FO3/c9-5-1-4-2-8(4,3-10)7(12)6(5)11/h4-7,10-12H,1-3H2/t4-,5-,6+,7+,8-/m0/s1
定義日:2016-10-08
最終更新日:2024-09-27
公開日:2016-11-09
識別子（ID）:(1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol
7DH
7DH
表記:(3E)-5-hydroxy-2-oxopent-3-enoic acid
組成式:C5 H6 O4
SMILES:C(O)C=CC(C(=O)O)=O
InChi:InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h1-2,6H,3H2,(H,8,9)/b2-1+
定義日:2016-10-10
最終更新日:2024-09-27
公開日:2018-02-21
識別子（ID）:(3E)-5-hydroxy-2-oxopent-3-enoic acid
38A
38A
表記:(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
組成式:C12 H18 O3
SMILES:OCc1c(c(c(c(c1C)CO)C)CO)C
InChi:InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3
定義日:2014-07-03
最終更新日:2024-09-27
公開日:2015-02-04
識別子（ID）:(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol

243531

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