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0AD
0AD
表記:2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
組成式:C13 H20 N5 O7 P
SMILES:O=C1c2ncn(c2N=C(NCCC)N1)C3OC(C(O)C3)COP(=O)(O)O
InChi:InChI=1S/C13H20N5O7P/c1-2-3-14-13-16-11-10(12(20)17-13)15-6-18(11)9-4-7(19)8(25-9)5-24-26(21,22)23/h6-9,19H,2-5H2,1H3,(H2,21,22,23)(H2,14,16,17,20)/t7-,8+,9+/m0/s1
定義日:2007-11-10
最終更新日:2024-09-27
識別子（ID）:2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
0AF
0AF
表記:7-hydroxy-L-tryptophan
組成式:C11 H12 N2 O3
SMILES:O=C(O)C(N)Cc2c1cccc(O)c1nc2
InChi:InChI=1S/C11H12N2O3/c12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14/h1-3,5,8,13-14H,4,12H2,(H,15,16)/t8-/m0/s1
定義日:2007-11-11
最終更新日:2024-09-27
識別子（ID）:7-hydroxy-L-tryptophan
0AX
0AX
表記:N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
組成式:C34 H42 N4 O6
SMILES:O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
InChi:InChI=1S/C34H42N4O6/c39-30(34(43)36-21-23-12-5-2-6-13-23)26(19-25-15-9-17-35-31(25)40)37-32(41)27(18-22-10-3-1-4-11-22)38-33(42)29-20-24-14-7-8-16-28(24)44-29/h2,5-8,12-14,16,20,22,25-27,30,39H,1,3-4,9-11,15,17-19,21H2,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t25-,26-,27-,30+/m0/s1
定義日:2022-09-29
最終更新日:2024-09-27
公開日:2023-09-27
識別子（ID）:~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
0BF
0BF
表記:8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
組成式:C24 H23 Cl N2 O3 S
SMILES:ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4cccc5ccccc45
InChi:InChI=1S/C24H23ClN2O3S/c25-14-22(28)26-12-10-24(11-13-26)27(23(29)16-31-24)15-18-8-9-21(30-18)20-7-3-5-17-4-1-2-6-19(17)20/h1-9H,10-16H2
定義日:2021-06-08
最終更新日:2024-09-27
公開日:2022-02-16
識別子（ID）:8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
0BN
0BN
表記:4-carbamimidoyl-L-phenylalanine
組成式:C10 H13 N3 O2
SMILES:O=C(O)C(N)Cc1ccc(cc1)C(=[N@H])N
InChi:InChI=1S/C10H13N3O2/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t8-/m0/s1
定義日:2010-09-25
最終更新日:2024-09-27
識別子（ID）:4-carbamimidoyl-L-phenylalanine
0BO
0BO
表記:N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
組成式:C30 H40 N4 O6
SMILES:O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
InChi:InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26+/m0/s1
定義日:2022-09-29
最終更新日:2024-09-27
公開日:2023-09-27
識別子（ID）:~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
0BV
0BV
表記:phenanthren-9-ylacetaldehyde
組成式:C16 H12 O
SMILES:O=CCc2cc3c(c1c2cccc1)cccc3
InChi:InChI=1S/C16H12O/c17-10-9-13-11-12-5-1-2-6-14(12)16-8-4-3-7-15(13)16/h1-8,10-11H,9H2
別名:9-ethylphenanthrene, oxidized and bound form
定義日:2011-11-28
最終更新日:2024-09-27
公開日:2013-01-04
識別子（ID）:phenanthren-9-ylacetaldehyde
0CI
0CI
表記:5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
組成式:C18 H19 N5 O3
SMILES:CCC(=O)N1CCC(C1)Oc1nc(cc2ccccc12)C=1NC(=O)NN=1
InChi:InChI=1S/C18H19N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h3-6,9,12H,2,7-8,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1
定義日:2021-06-07
最終更新日:2024-09-27
公開日:2021-09-08
識別子（ID）:5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
0D8
0D8
表記:3-aminopropan-1-ol
組成式:C3 H9 N O
SMILES:OCCCN
InChi:InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
定義日:2008-12-10
最終更新日:2024-09-27
識別子（ID）:3-aminopropan-1-ol
0DQ
0DQ
表記:4-phenyl-1,2,3-thiadiazol-5-amine
組成式:C8 H7 N3 S
SMILES:n1nsc(c1c2ccccc2)N
InChi:InChI=1S/C8H7N3S/c9-8-7(10-11-12-8)6-4-2-1-3-5-6/h1-5H,9H2
定義日:2011-12-16
最終更新日:2024-09-27
識別子（ID）:4-phenyl-1,2,3-thiadiazol-5-amine
0E5
0E5
表記:(2S,3R)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid
組成式:C6 H13 N O3
SMILES:O=C(O)C(N)C(O)(C)CC
InChi:InChI=1S/C6H13NO3/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-,6?/m1/s1
定義日:2011-12-22
最終更新日:2024-09-27
識別子（ID）:(2S,3S)-2-amino-3-hydroxy-3-methylpentanoic acid (non-preferred name)
0E6
0E6
表記:amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met haniminium
組成式:C25 H33 Cl N5 O5
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)CCl)COCc2ccccc2)CCCNC(=[NH2+])N
InChi:InChI=1S/C25H32ClN5O5/c26-14-22(32)21(17-35-15-18-8-3-1-4-9-18)30-23(33)20(12-7-13-29-24(27)28)31-25(34)36-16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,30,33)(H,31,34)(H4,27,28,29)/p+1/t20-,21-/m0/s1
別名:benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone
定義日:2008-11-07
最終更新日:2024-09-27
識別子（ID）:amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}methaniminium
0EF
0EF
表記:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide
組成式:C22 H32 N4 O6
SMILES:O=C(NC(NC(=O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC2
InChi:InChI=1S/C22H32N4O6/c1-14(23-21(31)32-22(2,3)4)19(28)26-12-8-11-16(26)18(27)24-17(25-20(29)30)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17,25H,8,11-13H2,1-4H3,(H,23,31)(H,24,27)(H,29,30)/t14-,16-,17+/m0/s1
別名:N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOYL HYDROXYLAMINE
定義日:2008-10-27
最終更新日:2024-09-27
識別子（ID）:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide
0EG
0EG
表記:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
組成式:C17 H32 B N3 O6
SMILES:O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC1
InChi:InChI=1S/C17H32BN3O6/c1-10(2)13(18(25)26)20-14(22)12-8-7-9-21(12)15(23)11(3)19-16(24)27-17(4,5)6/h10-13,25-26H,7-9H2,1-6H3,(H,19,24)(H,20,22)/t11-,12-,13-/m0/s1
別名:N-tert-butyloxycarbonylalanylprolylvaline boronic acid
定義日:2008-09-14
最終更新日:2024-09-27
識別子（ID）:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
0EH
0EH
表記:(2R)-2-amino-2-methylnonanoic acid
組成式:C10 H21 N O2
SMILES:O=C(O)C(N)(CCCCCCC)C
InChi:InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1
定義日:2011-12-26
最終更新日:2024-09-27
識別子（ID）:(2R)-2-amino-2-methylnonanoic acid
0F0
0F0
表記:3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
組成式:C28 H29 N7 O2
SMILES:O=C(Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nc(ccn3)c4cccnc4)CCCN(C)C
InChi:InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)
定義日:2011-12-28
最終更新日:2024-09-27
識別子（ID）:3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
CHG
CHG
表記:CYCLOHEXYL-GLYCINE
組成式:C8 H15 N O2
SMILES:O=C(O)C(N)C1CCCCC1
InChi:InChI=1S/C8H15NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2S)-amino(cyclohexyl)ethanoic acid
CHM
CHM
表記:1,3-DICHLORO-PROPAN-2-ONE
組成式:C3 H4 Cl2 O
SMILES:ClCC(=O)CCl
InChi:InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
別名:Bis(chloromethyl) ketone
定義日:2002-11-15
最終更新日:2024-09-27
識別子（ID）:1,3-dichloropropan-2-one
CHP
CHP
表記:3-CHLORO-4-HYDROXYPHENYLGLYCINE
組成式:C8 H8 Cl N O3
SMILES:Clc1cc(ccc1O)C(C(=O)O)N
InChi:InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2S)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
CHX
CHX
表記:CYCLOHEXANE
組成式:C6 H12
SMILES:C1CCCCC1
InChi:InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:cyclohexane
CIF
CIF
表記:methyl (1R,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
組成式:C33 H32 N6 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33+/m0/s1
定義日:2023-07-17
最終更新日:2024-09-27
公開日:2024-07-24
識別子（ID）:methyl (1~{R},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
CIN
CIN
表記:4-CARBOXYCINNAMIC ACID
組成式:C10 H8 O4
SMILES:O=C(O)c1ccc(C=CC(=O)O)cc1
InChi:InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:4-[(E)-2-carboxyethenyl]benzoic acid
CIV
CIV
表記:2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide
組成式:C17 H23 N4 O4
SMILES:NCCCCC(N)C=1N=C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O
InChi:InChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,13H,1-3,8-10,18-19H2,(H-,22,23,24)/p+1/t13-/m0/s1
別名:CHROMOPHORE (LYS-TYR-GLY)
定義日:2021-11-22
最終更新日:2024-09-27
公開日:2022-04-20
識別子（ID）:3-(2-amino-2-oxoethyl)-2-[(1S)-1,5-diaminopentyl]-5-[(4-hydroxyphenyl)methyl]-4-oxo-4H-imidazol-3-ium
CIX
CIX
表記:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide
組成式:C25 H42 B N3 O6
SMILES:O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
InChi:InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1
別名:MG262
定義日:2012-08-02
最終更新日:2024-09-27
公開日:2013-06-26
識別子（ID）:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide
CJV
CJV
表記:methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate
組成式:C39 H53 F N6 O5 S
SMILES:O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c6cc(F)ccc6)OC
InChi:InChI=1S/C39H53FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,7-8,12-15,21,28-29,34-36H,5-6,9-11,16-20,22-26H2,1-3H3,(H,42,48)/t35-,36-,39-/m0/s1
定義日:2017-09-26
最終更新日:2024-09-27
公開日:2018-01-24
識別子（ID）:methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate

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