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XOM
XOM
表記:(2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
組成式:C18 H21 Cl N2 O4
SMILES:c4(COC3CN(C(=O)C2CC1(COC(=O)N1)C2)C3)ccc(c(c4)Cl)C
InChi:InChI=1S/C18H21ClN2O4/c1-11-2-3-12(4-15(11)19)9-24-14-7-21(8-14)16(22)13-5-18(6-13)10-25-17(23)20-18/h2-4,13-14H,5-10H2,1H3,(H,20,23)/t13-,18+
定義日:2020-12-23
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
XOV
XOV
表記:(2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
組成式:C19 H22 Cl F N2 O4
SMILES:c1(ccc(cc1Cl)F)OCC4CCN(C(C3CC2(COC(=O)N2)C3)=O)CC4
InChi:InChI=1S/C19H22ClFN2O4/c20-15-7-14(21)1-2-16(15)26-10-12-3-5-23(6-4-12)17(24)13-8-19(9-13)11-27-18(25)22-19/h1-2,7,12-13H,3-6,8-11H2,(H,22,25)/t13-,19+
定義日:2020-12-23
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
XP7
XP7
表記:(5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
組成式:C19 H24 Cl F N2 O3
SMILES:c3(OCC2CCN(C(=O)CCC1CCC(N1)=O)CC2)c(Cl)cc(cc3)F
InChi:InChI=1S/C19H24ClFN2O3/c20-16-11-14(21)1-4-17(16)26-12-13-7-9-23(10-8-13)19(25)6-3-15-2-5-18(24)22-15/h1,4,11,13,15H,2-3,5-10,12H2,(H,22,24)/t15-/m0/s1
定義日:2020-12-23
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
XPD
XPD
表記:6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
組成式:C21 H20 Cl F N2 O4
SMILES:c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3)c(cc4F)Cl
InChi:InChI=1S/C21H20ClFN2O4/c22-16-10-15(23)2-4-18(16)28-11-13-5-7-25(8-6-13)21(27)14-1-3-19-17(9-14)24-20(26)12-29-19/h1-4,9-10,13H,5-8,11-12H2,(H,24,26)
定義日:2020-12-23
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
XPV
XPV
表記:(6-phenyl-1-benzofuran-3-yl)acetic acid
組成式:C16 H12 O3
SMILES:O=C(O)Cc1coc2cc(ccc12)c3ccccc3
InChi:InChI=1S/C16H12O3/c17-16(18)9-13-10-19-15-8-12(6-7-14(13)15)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,17,18)
定義日:2020-12-29
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(6-phenyl-1-benzofuran-3-yl)acetic acid
Y1G
Y1G
表記:(6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid
組成式:C16 H11 Br O3
SMILES:c1c(Br)cc2c(c1)c(c(o2)c3ccccc3)CC(O)=O
InChi:InChI=1S/C16H11BrO3/c17-11-6-7-12-13(9-15(18)19)16(20-14(12)8-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
定義日:2021-01-26
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid
Y67
Y67
表記:2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
組成式:C26 H20 Cl N5 O2
SMILES:Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1
InChi:InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)
定義日:2021-02-08
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
Y6A
Y6A
表記:2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
組成式:C22 H18 N6 O S
SMILES:O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]nc5
InChi:InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)
定義日:2021-02-08
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
Y6D
Y6D
表記:2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide
組成式:C24 H19 N5 O S
SMILES:O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5cccnc5
InChi:InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2
定義日:2021-02-08
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide
Y6G
Y6G
表記:2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
組成式:C22 H18 N6 O S
SMILES:O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]cn5
InChi:InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)
定義日:2021-02-08
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
Y6J
Y6J
表記:~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
組成式:C23 H21 N5 O2 S
SMILES:O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)C5CC5)cc4
InChi:InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
定義日:2021-02-08
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
GZO
GZO
表記:methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
組成式:C20 H19 F N8 O2
SMILES:COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
InChi:InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
定義日:2020-10-15
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
H56
H56
表記:(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
組成式:C24 H21 F2 N O3
SMILES:O[CH](CC[CH]1[CH](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
InChi:InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
定義日:2020-11-11
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
58I
58I
表記:4-azaniumylbutylazanium
組成式:C4 H14 N2
SMILES:[NH3+]CCCC[NH3+]
InChi:InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2
別名:Butane-1,4-diyldiammonium
定義日:2021-07-08
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:4-azaniumylbutylazanium
QS8
QS8
表記:[[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
組成式:C6 H11 F N2 O5 S
SMILES:O[S](=O)(=O)ON[CH]1CC[CH](F)N(C1)C=O
InChi:InChI=1S/C6H11FN2O5S/c7-6-2-1-5(3-9(6)4-10)8-14-15(11,12)13/h4-6,8H,1-3H2,(H,11,12,13)/t5-,6+/m1/s1
定義日:2020-07-31
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:[[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
QSW
QSW
表記:(4~{R})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide
組成式:C12 H13 F O2 S
SMILES:Fc1ccc2[CH](CC[S](=O)(=O)c2c1)C3CC3
InChi:InChI=1S/C12H13FO2S/c13-9-3-4-11-10(8-1-2-8)5-6-16(14,15)12(11)7-9/h3-4,7-8,10H,1-2,5-6H2/t10-/m1/s1
別名:BPAM549
定義日:2020-08-03
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(4~{R})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide
QSZ
QSZ
表記:(4~{S})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide
組成式:C12 H13 F O2 S
SMILES:Fc1ccc2[CH](CC[S](=O)(=O)c2c1)C3CC3
InChi:InChI=1S/C12H13FO2S/c13-9-3-4-11-10(8-1-2-8)5-6-16(14,15)12(11)7-9/h3-4,7-8,10H,1-2,5-6H2/t10-/m0/s1
別名:BPAM549
定義日:2020-08-03
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(4~{S})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide
ON6
ON6
表記:(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one
組成式:C22 H15 Cl2 N2 O6 S2
SMILES:Oc1ccc(C=C2Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N](O)=O
InChi:InChI=1S/C22H15Cl2N2O6S2/c23-15-2-1-3-16(24)14(15)11-34(31,32)13-5-7-20-17(10-13)25-22(28)21(33-20)9-12-4-6-19(27)18(8-12)26(29)30/h1-10,27H,11H2,(H,25,28)(H,29,30)/b21-9-
定義日:2020-12-16
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one
44T
44T
表記:7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
組成式:C23 H32 N6 O3 S
SMILES:CCc1ccncc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C23H32N6O3S/c1-2-15-5-8-26-12-16(15)11-25-7-3-4-10-33-13-18-19(30)20(31)23(32-18)29-9-6-17-21(24)27-14-28-22(17)29/h5-6,8-9,12,14,18-20,23,25,30-31H,2-4,7,10-11,13H2,1H3,(H2,24,27,28)/t18-,19-,20-,23-/m1/s1
定義日:2021-07-07
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
RZZ
RZZ
表記:1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid
組成式:C8 H7 B O4
SMILES:OB1OCc2ccc(cc12)C(O)=O
InChi:InChI=1S/C8H7BO4/c10-8(11)5-1-2-6-4-13-9(12)7(6)3-5/h1-3,12H,4H2,(H,10,11)
別名:1-methyl-3H-2,1-benzoxaborole-6-carboxylic acid
定義日:2020-11-04
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:1-oxidanyl-3~{H}-2,1-benzoxaborole-6-carboxylic acid
S08
S08
表記:2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
組成式:C18 H17 B N2 O6
SMILES:NC(=O)[CH](NC(=O)c1ccc2[CH](CC(O)=O)OB(O)c2c1)c3ccccc3
InChi:InChI=1S/C18H17BN2O6/c20-17(24)16(10-4-2-1-3-5-10)21-18(25)11-6-7-12-13(8-11)19(26)27-14(12)9-15(22)23/h1-8,14,16,26H,9H2,(H2,20,24)(H,21,25)(H,22,23)/t14-,16+/m0/s1
別名:2-[(3S)-6-[[(1R)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid
定義日:2020-11-04
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:2-[(3~{S})-6-[[(1~{R})-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid
S0Z
S0Z
表記:methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate
組成式:C17 H16 B N O5
SMILES:COC(=O)[CH](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
InChi:InChI=1S/C17H16BNO5/c1-23-17(21)15(11-5-3-2-4-6-11)19-16(20)12-7-8-13-10-24-18(22)14(13)9-12/h2-9,15,22H,10H2,1H3,(H,19,20)/t15-/m1/s1
別名:methyl (2R)-2-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate
定義日:2020-11-04
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:methyl (2~{R})-2-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate
S1B
S1B
表記:4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
組成式:C15 H19 B N2 O4
SMILES:CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O
InChi:InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3
別名:1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one
定義日:2020-11-04
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:1,3,3-trimethyl-4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one
S1E
S1E
表記:N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
組成式:C22 H20 B N O3
SMILES:OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
InChi:InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
別名:1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
定義日:2020-11-05
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:1-oxidanyl-~{N},~{N}-bis(phenylmethyl)-3~{H}-2,1-benzoxaborole-6-carboxamide
S1K
S1K
表記:2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
組成式:C16 H15 B O5
SMILES:OB1O[CH](CC(O)=O)c2cc(OCc3ccccc3)ccc12
InChi:InChI=1S/C16H15BO5/c18-16(19)9-15-13-8-12(6-7-14(13)17(20)22-15)21-10-11-4-2-1-3-5-11/h1-8,15,20H,9-10H2,(H,18,19)/t15-/m0/s1
別名:2-[(3S)-1-oxidanyl-5-phenylmethoxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid
定義日:2020-11-05
最終更新日:2021-08-06
公開日:2021-08-11
識別子（ID）:2-[(3~{S})-1-oxidanyl-5-phenylmethoxy-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid

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件を2024-07-17に公開中

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