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BKQ
BKQ
表記:ethyl levulinate
組成式:C7 H12 O3
SMILES:CCOC(=O)CCC(C)=O
InChi:InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
定義日:2017-10-10
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:ethyl 4-oxidanylidenepentanoate
BOH
BOH
表記:(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
組成式:C14 H15 N3 O3 S
SMILES:C[CH](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
InChi:InChI=1S/C14H15N3O3S/c1-7(15)13(20)17-14-16-11(8(2)18)12(21-14)9-4-3-5-10(19)6-9/h3-7,19H,15H2,1-2H3,(H,16,17,20)/t7-/m1/s1
定義日:2017-10-11
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
BQ8
BQ8
表記:(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
組成式:C15 H17 N5 O4 S
SMILES:C[CH](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)c2)c(n1)C(C)=O
InChi:InChI=1S/C15H17N5O4S/c1-6(18-14(16)17)13(24)20-15-19-11(7(2)21)12(25-15)8-3-9(22)5-10(23)4-8/h3-6,22-23H,1-2H3,(H4,16,17,18)(H,19,20,24)/t6-/m1/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
BQB
BQB
表記:5-(4-nitrophenylazo)-3-iodosalicylic acid
組成式:C13 H8 I N3 O5
SMILES:OC(=O)c1cc(cc(I)c1O)N=Nc2ccc(cc2)[N+]([O-])=O
InChi:InChI=1S/C13H8IN3O5/c14-11-6-8(5-10(12(11)18)13(19)20)16-15-7-1-3-9(4-2-7)17(21)22/h1-6,18H,(H,19,20)/b16-15+
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-iodanyl-5-[(~{E})-(4-nitrophenyl)diazenyl]-2-oxidanyl-benzoic acid
BQE
BQE
表記:(~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide
組成式:C23 H30 F2 N6 O2 S
SMILES:CC(=O)C1=C(SC(N1)=NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4
InChi:InChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide
BQH
BQH
表記:(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
組成式:C10 H14 N4 O2 S
SMILES:CC(=O)c1csc(NC(=O)[CH]2CNCCN2)n1
InChi:InChI=1S/C10H14N4O2S/c1-6(15)8-5-17-10(13-8)14-9(16)7-4-11-2-3-12-7/h5,7,11-12H,2-4H2,1H3,(H,13,14,16)/t7-/m0/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
BQK
BQK
表記:(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
組成式:C16 H18 N4 O4 S
SMILES:CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cc(O)cc(O)c3
InChi:InChI=1S/C16H18N4O4S/c1-8(21)13-14(9-4-10(22)6-11(23)5-9)25-16(19-13)20-15(24)12-7-17-2-3-18-12/h4-6,12,17-18,22-23H,2-3,7H2,1H3,(H,19,20,24)/t12-/m1/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
BQQ
BQQ
表記:(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
組成式:C15 H18 N6 O2 S
SMILES:CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
InChi:InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m0/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
BQT
BQT
表記:(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide
組成式:C10 H13 N3 O2 S
SMILES:C[CH](N)C(=O)Nc1sc2CCCC(=O)c2n1
InChi:InChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide
BQW
BQW
表記:(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
組成式:C9 H17 N5 O2 S
SMILES:C[CH](NC(N)=N)C(=O)N[CH]1N[CH](CS1)C(C)=O
InChi:InChI=1S/C9H17N5O2S/c1-4(12-8(10)11)7(16)14-9-13-6(3-17-9)5(2)15/h4,6,9,13H,3H2,1-2H3,(H,14,16)(H4,10,11,12)/t4-,6?,9?/m1/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
BS8
BS8
表記:7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine
組成式:C11 H8 F N5
SMILES:Nc1[nH]c2c(ccnc2n1)c3ccncc3F
InChi:InChI=1S/C11H8FN5/c12-8-5-14-3-1-6(8)7-2-4-15-10-9(7)16-11(13)17-10/h1-5H,(H3,13,15,16,17)
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine
BSW
BSW
表記:4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C12 H8 F N3
SMILES:Fc1cnccc1c2ccnc3[nH]ccc23
InChi:InChI=1S/C12H8FN3/c13-11-7-14-4-1-9(11)8-2-5-15-12-10(8)3-6-16-12/h1-7H,(H,15,16)
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
JXV
JXV
表記:(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
組成式:C20 H19 N3 O3
SMILES:c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4
InChi:InChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1
定義日:2018-10-15
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
BU5
BU5
表記:[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol
組成式:C11 H9 N3 O S
SMILES:OCc1csc(n1)c2ccnc3[nH]ccc23
InChi:InChI=1S/C11H9N3OS/c15-5-7-6-16-11(14-7)9-2-4-13-10-8(9)1-3-12-10/h1-4,6,15H,5H2,(H,12,13)
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol
BU8
BU8
表記:1~{H}-imidazo[4,5-b]pyridin-2-amine
組成式:C6 H6 N4
SMILES:Nc1[nH]c2cccnc2n1
InChi:InChI=1S/C6H6N4/c7-6-9-4-2-1-3-8-5(4)10-6/h1-3H,(H3,7,8,9,10)
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:1~{H}-imidazo[4,5-b]pyridin-2-amine
T61
T61
表記:3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
組成式:C14 H11 Cl N2 O3
SMILES:ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
InChi:InChI=1S/C14H11ClN2O3/c15-11-7-6-10(14(19)17-20)8-12(11)16-13(18)9-4-2-1-3-5-9/h1-8,20H,(H,16,18)(H,17,19)
定義日:2018-10-04
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
DJY
DJY
表記:3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
組成式:C28 H27 N5 O5
SMILES:COc1cc(c(cc1[C@H]=C)C(=O)Nc2ccc(C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C(O)=O
InChi:InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
定義日:2017-10-30
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
DN7
DN7
表記:4-[(pyridin-2-yl)oxy]benzoic acid
組成式:C12 H9 N O3
SMILES:c1cc(ccc1C(O)=O)Oc2ccccn2
InChi:InChI=1S/C12H9NO3/c14-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-13-11/h1-8H,(H,14,15)
定義日:2017-10-31
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:4-[(pyridin-2-yl)oxy]benzoic acid
E5H
E5H
表記:2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide
組成式:C22 H28 N2 O2
SMILES:O=C(COc1ccc(cc1)c2ccccc2)NCCCN3CCCCC3
InChi:InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25)
定義日:2018-02-20
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide
E5K
E5K
表記:1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
組成式:C26 H35 N3 O3
SMILES:CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
InChi:InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3
定義日:2018-02-20
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
EFK
EFK
表記:oxidanyl(oxidanylidene)molybdenum
組成式:H Mo O2
SMILES:O[Mo]=O
InChi:InChI=1S/Mo.H2O.O/h
定義日:2018-03-16
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:oxidanyl(oxidanylidene)molybdenum
F2J
F2J
表記:N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
組成式:C18 H20 N4 S
SMILES:c4(/C(Nc1cc2c(cc1)n(cc2)C3CCNCC3)=N)cccs4
InChi:InChI=1S/C18H20N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,7,10-12,15,20H,5-6,8-9H2,(H2,19,21)
定義日:2018-02-26
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
BGH
BGH
表記:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C13 H20 N5 O9 P
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2CN(C(C)=O)C3=C2N=C(N)NC3=O
InChi:InChI=1S/C13H20N5O9P/c1-5(19)17-4-18(10-7(17)11(21)16-13(14)15-10)12-9(25-2)8(20)6(27-12)3-26-28(22,23)24/h6,8-9,12,20H,3-4H2,1-2H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1
定義日:2017-10-04
最終更新日:2018-10-20
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
FYW
FYW
表記:6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
組成式:C21 H18 F3 N5 O3
SMILES:O[CH]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
InChi:InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
定義日:2018-08-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
G8H
G8H
表記:2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide
組成式:C17 H14 N2 O
SMILES:O=C(Cc1ccc2ccccc2c1)Nc3ccccn3
InChi:InChI=1S/C17H14N2O/c20-17(19-16-7-3-4-10-18-16)12-13-8-9-14-5-1-2-6-15(14)11-13/h1-11H,12H2,(H,18,19,20)
定義日:2018-09-06
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide

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