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X1J
X1J
表記:1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one
組成式:C10 H12 N2 O
SMILES:c2c1c(CN(C1)C(=O)C)ccc2N
InChi:InChI=1S/C10H12N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-4H,5-6,11H2,1H3
定義日:2020-11-20
最終更新日:2024-02-20
公開日:2021-06-30
識別子（ID）:1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one
LSB
LSB
表記:(4R,5S)-3-((2R,3S,4S)-2-ethyl-5-((2R,3R)-2-ethyl-3-(2-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)ethyl)oxiran-2-yl)-3-hydroxy-4-methylpentanoyl)-4-methyl-5-phenyloxazolidin-2-one
組成式:C29 H43 N O6
SMILES:O=C2OC(c1ccccc1)C(N2C(=O)C(CC)C(O)C(C)CC4(OC4CCC3(OC3C)CC)CC)C
InChi:InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24(31)18(4)17-29(9-3)23(36-29)15-16-28(8-2)20(6)35-28/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1
別名:(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
定義日:2011-04-13
最終更新日:2024-02-19
識別子（ID）:(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
7CQ
7CQ
表記:5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide
組成式:C17 H17 Br N2 O4 S
SMILES:Brc1cc(c(OC)cc1)S(=O)(=O)Nc1cccc(c1)N1CCCC1=O
InChi:InChI=1S/C17H17BrN2O4S/c1-24-15-8-7-12(18)10-16(15)25(22,23)19-13-4-2-5-14(11-13)20-9-3-6-17(20)21/h2,4-5,7-8,10-11,19H,3,6,9H2,1H3
定義日:2016-10-04
最終更新日:2024-02-19
公開日:2017-08-09
識別子（ID）:5-bromo-2-methoxy-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
9RN
9RN
表記:3,6-anhydro-alpha-D-galactopyranose
組成式:C6 H10 O5
SMILES:OC1OC2COC(C2O)C1O
InChi:InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m1/s1
定義日:2017-07-03
最終更新日:2024-02-19
公開日:2017-10-18
識別子（ID）:3,6-anhydro-alpha-D-galactopyranose
UF3
UF3
表記:9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione
組成式:C11 H6 Cl N3 O2
SMILES:Clc1ccc2ncc3NC(=O)C(=O)Nc3c2c1
InChi:InChI=1S/C11H6ClN3O2/c12-5-1-2-7-6(3-5)9-8(4-13-7)14-10(16)11(17)15-9/h1-4H,(H,14,16)(H,15,17)
定義日:2023-02-03
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione
UFI
UFI
表記:6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione
組成式:C13 H9 N O4
SMILES:COc1ccc2C(=O)N(O)C(=O)c3cccc1c23
InChi:InChI=1S/C13H9NO4/c1-18-10-6-5-9-11-7(10)3-2-4-8(11)12(15)14(17)13(9)16/h2-6,17H,1H3
定義日:2023-02-03
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione
ZHX
ZHX
表記:~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-methyl-butanamide
組成式:C16 H21 N3 O2
SMILES:CC(C)CC(=O)NC1=C(C)N(C)N(C1=O)c2ccccc2
InChi:InChI=1S/C16H21N3O2/c1-11(2)10-14(20)17-15-12(3)18(4)19(16(15)21)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,17,20)
定義日:2023-06-23
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-methyl-butanamide
YTU
YTU
表記:(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C19 H14 F3 N5 O
SMILES:FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)c1ccccc1
InChi:InChI=1S/C19H14F3N5O/c20-19(21,22)15-10-16(28)27-18(24-15)25-17(26-27)23-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,23,24,25,26)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
YU2
YU2
表記:(3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid
組成式:C19 H16 Br N3 O4
SMILES:Cn1nc(cc1C(=O)O)c1cc(CNC(=O)c2cc(Br)ccc2O)ccc1
InChi:InChI=1S/C19H16BrN3O4/c1-23-16(19(26)27)9-15(22-23)12-4-2-3-11(7-12)10-21-18(25)14-8-13(20)5-6-17(14)24/h2-9,24H,10H2,1H3,(H,21,25)(H,26,27)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid
YU6
YU6
表記:(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
組成式:C27 H27 Cl N4 O2
SMILES:Cc1ccc(c(Cl)c1)c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1ccccc1
InChi:InChI=1S/C27H27ClN4O2/c1-18-7-8-21(23(28)13-18)20-14-22(27(33)34)26-24(15-20)29-25(30-26)17-32-11-9-31(10-12-32)16-19-5-3-2-4-6-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,29,30)(H,33,34)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
YUB
YUB
表記:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C19 H16 Cl F N6 O
SMILES:Fc1ccccc1NCC1=CC(=O)n2nc(nc2N1)NCc1ccccc1Cl
InChi:InChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
YUF
YUF
表記:(5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
組成式:C21 H15 Cl N2 O2
SMILES:Cc1ccc(c2cc3ncn(c3c(c2)C(=O)O)c2ccccc2)c(Cl)c1
InChi:InChI=1S/C21H15ClN2O2/c1-13-7-8-16(18(22)9-13)14-10-17(21(25)26)20-19(11-14)23-12-24(20)15-5-3-2-4-6-15/h2-12H,1H3,(H,25,26)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
YUO
YUO
表記:(5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
組成式:C19 H20 Cl N3 O4 S
SMILES:Cc1ccc(c2cc3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl)c1
InChi:InChI=1S/C19H20ClN3O4S/c1-12-4-5-14(16(20)8-12)13-9-15(19(24)25)18-17(10-13)21-11-23(18)7-3-6-22-28(2,26)27/h4-5,8-11,22H,3,6-7H2,1-2H3,(H,24,25)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
Y5C
Y5C
表記:4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
組成式:C17 H17 F N4 O3
SMILES:O=C(O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21
InChi:InChI=1S/C17H17FN4O3/c18-12-9-10(4-5-11(12)16(24)25)3-1-2-7-22-8-6-13-14(22)15(23)21-17(19)20-13/h4-6,8-9H,1-3,7H2,(H,24,25)(H3,19,20,21,23)
定義日:2023-06-12
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
UHL
UHL
表記:5-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
組成式:C5 H9 N3 O2
SMILES:COCCc1oc(N)nn1
InChi:InChI=1S/C5H9N3O2/c1-9-3-2-4-7-8-5(6)10-4/h2-3H2,1H3,(H2,6,8)
定義日:2023-02-03
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:5-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
UHR
UHR
表記:[(2R)-oxan-2-yl]methanamine
組成式:C6 H13 N O
SMILES:NC[CH]1CCCCO1
InChi:InChI=1S/C6H13NO/c7-5-6-3-1-2-4-8-6/h6H,1-5,7H2/t6-/m1/s1
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:[(2~{R})-oxan-2-yl]methanamine
Y5Z
Y5Z
表記:N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid
組成式:C27 H31 F N6 O9
SMILES:O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21)C(=O)O
InChi:InChI=1S/C27H31FN6O9/c28-16-13-14(3-1-2-11-34-12-10-17-22(34)24(39)33-27(29)32-17)4-5-15(16)23(38)31-19(26(42)43)6-8-20(35)30-18(25(40)41)7-9-21(36)37/h4-5,10,12-13,18-19H,1-3,6-9,11H2,(H,30,35)(H,31,38)(H,36,37)(H,40,41)(H,42,43)(H3,29,32,33,39)/t18-,19-/m0/s1
定義日:2023-06-12
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid
UI4
UI4
表記:4-pyridin-2-ylphenol
組成式:C11 H9 N O
SMILES:Oc1ccc(cc1)c2ccccn2
InChi:InChI=1S/C11H9NO/c13-10-6-4-9(5-7-10)11-3-1-2-8-12-11/h1-8,13H
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:4-pyridin-2-ylphenol
U4R
U4R
表記:(2E)-but-2-en-1-yl dihydrogen phosphate
組成式:C4 H9 O4 P
SMILES:O=P(O)(O)OCC=CC
InChi:InChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)/b3-2+
定義日:2023-08-30
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(2E)-but-2-en-1-yl dihydrogen phosphate
UIS
UIS
表記:N-[3-(diethylamino)phenyl]ethanamide
組成式:C12 H18 N2 O
SMILES:CCN(CC)c1cccc(NC(C)=O)c1
InChi:InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:~{N}-[3-(diethylamino)phenyl]ethanamide
UIV
UIV
表記:~{N}-methyl-~{N}-[(1-methylpyrazol-4-yl)methyl]cyclohexanecarboxamide
組成式:C13 H21 N3 O
SMILES:Cn1cc(CN(C)C(=O)C2CCCCC2)cn1
InChi:InChI=1S/C13H21N3O/c1-15(9-11-8-14-16(2)10-11)13(17)12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:~{N}-methyl-~{N}-[(1-methylpyrazol-4-yl)methyl]cyclohexanecarboxamide
U5O
U5O
表記:(2E)-2-methylbut-2-en-1-yl dihydrogen phosphate
組成式:C5 H11 O4 P
SMILES:O=P(O)(O)OCC(C)=CC
InChi:InChI=1S/C5H11O4P/c1-3-5(2)4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/b5-3+
定義日:2023-08-30
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(2E)-2-methylbut-2-en-1-yl dihydrogen phosphate
U69
U69
表記:2-cyclopentylideneethyl dihydrogen phosphate
組成式:C7 H13 O4 P
SMILES:O=P(O)(O)OCC=C1CCCC1
InChi:InChI=1S/C7H13O4P/c8-12(9,10)11-6-5-7-3-1-2-4-7/h5H,1-4,6H2,(H2,8,9,10)
定義日:2023-08-30
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:2-cyclopentylideneethyl dihydrogen phosphate
UK6
UK6
表記:sclareol
組成式:C20 H36 O2
SMILES:CC1(C)CCC[C]2(C)[CH]1CC[C](C)(O)[CH]2CC[C](C)(O)C=C
InChi:InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
別名:(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3R)-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1-[(3~{R})-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-2-ol
XG3
XG3
表記:N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
組成式:C14 H9 Cl2 F3 N2 O2
SMILES:Clc1ccc(cc1NC(=O)Nc1cc(Cl)ccc1O)C(F)(F)F
InChi:InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)
定義日:2023-11-01
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea

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