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EEW
EEW
表記:[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
組成式:C14 H27 N2 O5 P
SMILES:CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OC
InChi:InChI=1S/C14H27N2O5P/c1-5-10(6-2)21-13-8-11(22(18,19)20-4)7-12(15)14(13)16-9(3)17/h8,10,12-14H,5-7,15H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m0/s1
定義日:2018-03-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
EF8
EF8
表記:6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
組成式:C19 H37 N5 O5 P
SMILES:CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OCCCCCCN=[N+]=N
InChi:InChI=1S/C19H36N5O5P/c1-4-15(5-2)29-18-13-16(12-17(20)19(18)23-14(3)25)30(26,27)28-11-9-7-6-8-10-22-24-21/h13,15,17-19,21H,4-12,20H2,1-3H3,(H-,23,25,26,27)/p+1/t17-,18+,19+/m0/s1
定義日:2018-03-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
EG7
EG7
表記:(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
組成式:C24 H26 Cl F2 N5 O2
SMILES:c1(cccc(c1F)Cl)CN2CCC(C(=O)O)(CC2C)Cc3c(ccc(n3)Nc4cc(C)nn4)F
InChi:InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1
定義日:2018-01-10
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
EGJ
EGJ
表記:(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
組成式:C27 H26 Cl F N4 O2 S
SMILES:c5ccc(CN1CCC(C(O)=O)(CC1C)Cc2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F
InChi:InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1
定義日:2018-01-10
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
KKM
KKM
表記:7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C16 H16 N4 O3
SMILES:c1ccccc1c3cc(O)n2c(c(cn2)C(NC(CO)C)=O)n3
InChi:InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,21-22H,9H2,1H3,(H,18,23)/t10-/m0/s1
定義日:2018-12-27
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
KKP
KKP
表記:7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C14 H12 N4 O2
SMILES:c3c(c2cc(O)n1c(c(cn1)C(NC)=O)n2)cccc3
InChi:InChI=1S/C14H12N4O2/c1-15-14(20)10-8-16-18-12(19)7-11(17-13(10)18)9-5-3-2-4-6-9/h2-8,19H,1H3,(H,15,20)
定義日:2018-12-27
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
H5H
H5H
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
組成式:C22 H22 F4 N4 O4 S
SMILES:CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[CH]3[CH](O)[CH](CO)O[CH](Sc4ccc(C)cc4)[CH]3O
InChi:InChI=1S/C22H22F4N4O4S/c1-9-3-5-10(6-4-9)35-22-21(33)19(20(32)12(8-31)34-22)30-7-11(28-29-30)13-14(23)16(25)18(27-2)17(26)15(13)24/h3-7,12,19-22,27,31-33H,8H2,1-2H3/t12-,19+,20+,21-,22+/m1/s1
定義日:2018-11-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
H5N
H5N
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
組成式:C21 H18 F4 N6 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(N=[N+]=[N-])c(F)c4F)cc1
InChi:InChI=1S/C21H18F4N6O4S/c1-8-2-4-9(5-3-8)36-21-20(34)18(19(33)11(7-32)35-21)31-6-10(27-30-31)12-13(22)15(24)17(28-29-26)16(25)14(12)23/h2-6,11,18-21,32-34H,7H2,1H3/t11-,18+,19+,20-,21+/m1/s1
定義日:2018-11-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
H5Q
H5Q
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
組成式:C21 H20 F4 N4 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(N)c(F)c4F)cc1
InChi:InChI=1S/C21H20F4N4O4S/c1-8-2-4-9(5-3-8)34-21-20(32)18(19(31)11(7-30)33-21)29-6-10(27-28-29)12-13(22)15(24)17(26)16(25)14(12)23/h2-6,11,18-21,30-32H,7,26H2,1H3/t11-,18+,19+,20-,21+/m1/s1
定義日:2018-11-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
H5T
H5T
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
組成式:C21 H19 F4 N3 O5 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(O)c(F)c4F)cc1
InChi:InChI=1S/C21H19F4N3O5S/c1-8-2-4-9(5-3-8)34-21-20(32)17(18(30)11(7-29)33-21)28-6-10(26-27-28)12-13(22)15(24)19(31)16(25)14(12)23/h2-6,11,17-18,20-21,29-32H,7H2,1H3/t11-,17+,18+,20-,21+/m1/s1
定義日:2018-11-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
H5Z
H5Z
表記:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
組成式:C21 H18 F5 N3 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F)cc1
InChi:InChI=1S/C21H18F5N3O4S/c1-8-2-4-9(5-3-8)34-21-20(32)18(19(31)11(7-30)33-21)29-6-10(27-28-29)12-13(22)15(24)17(26)16(25)14(12)23/h2-6,11,18-21,30-32H,7H2,1H3/t11-,18+,19+,20-,21+/m1/s1
定義日:2018-11-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
HR5
HR5
表記:~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide
組成式:C11 H17 N3 O
SMILES:Cn1ncc(C(=O)NCC2CCC2)c1C
InChi:InChI=1S/C11H17N3O/c1-8-10(7-13-14(8)2)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)
定義日:2018-12-17
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide
HR8
HR8
表記:5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide
組成式:C12 H16 Cl N O2
SMILES:COc1ccc(Cl)cc1C(=O)NCC(C)C
InChi:InChI=1S/C12H16ClNO2/c1-8(2)7-14-12(15)10-6-9(13)4-5-11(10)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
定義日:2018-12-17
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide
96C
96C
表記:4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
組成式:C21 H24 N2 O4
SMILES:CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)OC)OC)OC
InChi:InChI=1S/C21H24N2O4/c1-6-27-16-9-7-14(8-10-16)17-13-23(2)22-20(17)15-11-18(24-3)21(26-5)19(12-15)25-4/h7-13H,6H2,1-5H3
定義日:2018-01-19
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
96R
96R
表記:2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
組成式:C12 H10 N4 O
SMILES:c1ccc(c3c1c(n2ccnc2)cc(n3)N)O
InChi:InChI=1S/C12H10N4O/c13-11-6-9(16-5-4-14-7-16)8-2-1-3-10(17)12(8)15-11/h1-7,17H,(H2,13,15)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
96U
96U
表記:2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
組成式:C12 H10 N4 O2
SMILES:c1c(O)cc(c2c1c(cc(n2)N)n3cncc3)O
InChi:InChI=1S/C12H10N4O2/c13-11-5-9(16-2-1-14-6-16)8-3-7(17)4-10(18)12(8)15-11/h1-6,17-18H,(H2,13,15)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
96X
96X
表記:N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
組成式:C15 H14 N4 O2
SMILES:c1ccc(c2c1c(cc(n2)NC(=O)C)Cn3cncc3)O
InChi:InChI=1S/C15H14N4O2/c1-10(20)17-14-7-11(8-19-6-5-16-9-19)12-3-2-4-13(21)15(12)18-14/h2-7,9,21H,8H2,1H3,(H,17,18,20)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
H8W
H8W
表記:3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid
組成式:C23 H27 N3 O2
SMILES:CC(C)CN1CCc2c(ccc3[nH]ncc23)[CH]1c4ccc(CCC(O)=O)cc4
InChi:InChI=1S/C23H27N3O2/c1-15(2)14-26-12-11-18-19(8-9-21-20(18)13-24-25-21)23(26)17-6-3-16(4-7-17)5-10-22(27)28/h3-4,6-9,13,15,23H,5,10-12,14H2,1-2H3,(H,24,25)(H,27,28)/t23-/m1/s1
定義日:2018-11-27
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid
H9Z
H9Z
表記:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide
組成式:C29 H29 N7 O
SMILES:CN1CCC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
InChi:InChI=1S/C29H29N7O/c1-35-12-3-4-21(18-35)34-29(37)23-7-9-30-17-26(23)33-22-15-24(28-25(16-22)31-10-11-32-28)20-6-5-19-8-13-36(2)27(19)14-20/h5-11,13-17,21,33H,3-4,12,18H2,1-2H3,(H,34,37)/t21-/m0/s1
定義日:2018-12-03
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide
HAK
HAK
表記:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide
組成式:C27 H20 N8 O
SMILES:Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)Nc5cncnc5)cc6nccnc36
InChi:InChI=1S/C27H20N8O/c1-35-9-5-17-2-3-18(10-25(17)35)22-11-19(12-23-26(22)32-8-7-31-23)33-24-15-28-6-4-21(24)27(36)34-20-13-29-16-30-14-20/h2-16,33H,1H3,(H,34,36)
定義日:2018-12-03
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide
HAT
HAT
表記:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
組成式:C28 H27 N7 O
SMILES:CN1CC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
InChi:InChI=1S/C28H27N7O/c1-34-11-7-20(17-34)33-28(36)22-5-8-29-16-25(22)32-21-14-23(27-24(15-21)30-9-10-31-27)19-4-3-18-6-12-35(2)26(18)13-19/h3-6,8-10,12-16,20,32H,7,11,17H2,1-2H3,(H,33,36)/t20-/m0/s1
定義日:2018-12-03
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
HAW
HAW
表記:2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide
組成式:C28 H23 N7 O2 S
SMILES:Cn1ccc2ccc(cc12)c3cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6nccnc36
InChi:InChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3
定義日:2018-12-03
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide
HFK
HFK
表記:2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one
組成式:C20 H22 N4 O2
SMILES:O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4
InChi:InChI=1S/C20H22N4O2/c25-15-9-6-8-14-17(15)20(11-4-1-5-12-20)24-18(21-14)23-19-22-13-7-2-3-10-16(13)26-19/h2-3,7,10H,1,4-6,8-9,11-12H2,(H2,21,22,23,24)
定義日:2018-12-05
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one
HGE
HGE
表記:ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate
組成式:C12 H17 N3 O2
SMILES:CCOC(=O)C1CCN(CC1)c2cnccn2
InChi:InChI=1S/C12H17N3O2/c1-2-17-12(16)10-3-7-15(8-4-10)11-9-13-5-6-14-11/h5-6,9-10H,2-4,7-8H2,1H3
定義日:2018-12-05
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate
JBA
JBA
表記:(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
組成式:C19 H22 N2 O6 S
SMILES:O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O
InChi:InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1
定義日:2018-08-28
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide

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件を2024-07-17に公開中

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