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KF7
KF7
表記:[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
組成式:C21 H20 N3 O3 P S
SMILES:OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O
InChi:InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1
定義日:2018-11-29
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
KFA
KFA
表記:[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
組成式:C21 H20 N3 O3 P S
SMILES:c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O
InChi:InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1
定義日:2018-11-29
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
M7N
M7N
表記:~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
組成式:C21 H30 N6 O
SMILES:CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1
InChi:InChI=1S/C21H30N6O/c1-3-25(4-2)17-19-8-6-18(7-9-19)16-24-21(28)27-14-12-26(13-15-27)20-22-10-5-11-23-20/h5-11H,3-4,12-17H2,1-2H3,(H,24,28)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
M7T
M7T
表記:~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
組成式:C22 H28 N4 O2 S
SMILES:O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
InChi:InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
M7W
M7W
表記:4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide
組成式:C20 H24 N4 O3
SMILES:COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1
InChi:InChI=1S/C20H24N4O3/c1-15(25)17-4-6-18(7-5-17)23-9-11-24(12-10-23)20(26)22-14-16-3-8-19(27-2)21-13-16/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide
M7Z
M7Z
表記:4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
組成式:C20 H21 Cl N4 O
SMILES:Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
InChi:InChI=1S/C20H21ClN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
M82
M82
表記:4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
組成式:C20 H21 I N4 O
SMILES:Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
InChi:InChI=1S/C20H21IN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
M8K
M8K
表記:4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
組成式:C21 H21 N5 O
SMILES:O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N
InChi:InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
KWN
KWN
表記:(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
組成式:C21 H21 F3 N4 O2
SMILES:C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O
InChi:InChI=1S/C21H21F3N4O2/c1-9-3-4-10(2)17(16(9)21(29)30)27-20-15(24)8-26-19(28-20)13-7-25-18-12(13)5-11(22)6-14(18)23/h5-10,16-17,25H,3-4H2,1-2H3,(H,29,30)(H,26,27,28)/t9-,10+,16+,17+/m1/s1
定義日:2019-07-02
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
N7Y
N7Y
表記:adenosine 3',5'-bis(trihydrogen diphosphate)
組成式:C10 H17 N5 O16 P4
SMILES:O(P(=O)(O)O)P(O)(OC1C(C(OC1COP(=O)(O)OP(=O)(O)O)n2cnc3c(ncnc23)N)O)=O
InChi:InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
定義日:2019-05-06
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:adenosine 3',5'-bis(trihydrogen diphosphate)
OR4
OR4
表記:[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
組成式:C17 H14 O4
SMILES:C(O)(Cc1c3c(oc1)cc(OCc2ccccc2)cc3)=O
InChi:InChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)
定義日:2019-07-02
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
OVG
OVG
表記:(6-butoxy-1-benzofuran-3-yl)acetic acid
組成式:C14 H16 O4
SMILES:C(=O)(O)Cc2coc1c2ccc(c1)OCCCC
InChi:InChI=1S/C14H16O4/c1-2-3-6-17-11-4-5-12-10(7-14(15)16)9-18-13(12)8-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16)
定義日:2019-07-09
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:(6-butoxy-1-benzofuran-3-yl)acetic acid
OVJ
OVJ
表記:{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
組成式:C17 H15 N O4
SMILES:c1(ccc(OC)cc1)Nc3ccc2c(occ2CC(=O)O)c3
InChi:InChI=1S/C17H15NO4/c1-21-14-5-2-12(3-6-14)18-13-4-7-15-11(8-17(19)20)10-22-16(15)9-13/h2-7,9-10,18H,8H2,1H3,(H,19,20)
定義日:2019-07-09
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
OVS
OVS
表記:(6-phenoxy-1-benzofuran-3-yl)acetic acid
組成式:C16 H12 O4
SMILES:O(c1ccccc1)c2cc3c(cc2)c(CC(O)=O)co3
InChi:InChI=1S/C16H12O4/c17-16(18)8-11-10-19-15-9-13(6-7-14(11)15)20-12-4-2-1-3-5-12/h1-7,9-10H,8H2,(H,17,18)
定義日:2019-07-09
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:(6-phenoxy-1-benzofuran-3-yl)acetic acid
OZV
OZV
表記:5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine
組成式:C10 H16 N5 O18 P5
SMILES:OP4(OP(OP(=O)(OP(O)(=O)OCC3C(C(C(n2c1c(c(N)ncn1)nc2)O3)O)O)OP(O4)(=O)O)(O)=O)=O
InChi:InChI=1S/C10H16N5O18P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-34(18,19)31-38(26)32-36(22,23)29-35(20,21)30-37(24,25)33-38/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
定義日:2019-07-22
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine
P0J
P0J
表記:2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone
組成式:H4 O12 P4
SMILES:O1P(O)(OP(O)(=O)OP(OP1(=O)O)(=O)O)=O
InChi:InChI=1S/H4O12P4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)
定義日:2019-07-22
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone
P0S
P0S
表記:2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone
組成式:H6 O18 P6
SMILES:O=P1(OP(=O)(O)OP(O)(OP(OP(OP(O)(O1)=O)(O)=O)(=O)O)=O)O
InChi:InChI=1S/H6O18P6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)
定義日:2019-07-22
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone
LD9
LD9
表記:[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
組成式:C16 H13 N O3
SMILES:C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O
InChi:InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19)
定義日:2019-07-02
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
M2V
M2V
表記:[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
組成式:C21 H19 Cl N3 O3 P S
SMILES:c3(c2c(sc(c1cc(Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc4
InChi:InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
定義日:2019-03-19
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
M2Y
M2Y
表記:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
組成式:C21 H19 Cl N3 O3 P S
SMILES:c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC(Cc4ccccc4)P(O)(O)=O
InChi:InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m0/s1
定義日:2019-03-19
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
QFV
QFV
表記:2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
組成式:C31 H29 Cl N6 O3 S
SMILES:c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6
InChi:InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1
定義日:2019-10-24
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
HQV
HQV
表記:(2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
組成式:C19 H29 N3 O16 P2 S
SMILES:C(C2C(C(C(N1C=CC(=O)NC1=O)O2)O)O)OP(OP(OC3C(C(O)C(O)C(CO)S3)NC([C@H]=CC)=O)(O)=O)(=O)O
InChi:InChI=1S/C19H29N3O16P2S/c1-2-3-10(24)20-12-15(28)14(27)9(6-23)41-18(12)37-40(33,34)38-39(31,32)35-7-8-13(26)16(29)17(36-8)22-5-4-11(25)21-19(22)30/h2-5,8-9,12-18,23,26-29H,6-7H2,1H3,(H,20,24)(H,31,32)(H,33,34)(H,21,25,30)/b3-2+/t8-,9-,12-,13-,14-,15-,16-,17-,18+/m1/s1
定義日:2018-07-18
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:(2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
HVN
HVN
表記:3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
組成式:C28 H31 N3 O3
SMILES:Cn1nc(C)c(c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH]c23)C(O)=O
InChi:InChI=1S/C28H31N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-5,7,9,11-13,24,29H,6,8,10,14-16H2,1-3H3,(H,32,33)/t24-/m1/s1
定義日:2018-12-20
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
PUV
PUV
表記:2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
組成式:C23 H22 F N3 O5 S
SMILES:c1cc(cc(c1C(O)=O)F)Oc2cc3c(cc2OC)CCNC3(C)CC(Nc4nccs4)=O
InChi:InChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1
定義日:2019-08-26
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
PV7
PV7
表記:4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
組成式:C23 H23 N3 O5 S
SMILES:c1c3c(cc(OC)c1Oc2ccc(C(O)=O)cc2)CCNC3(C)CC(Nc4nccs4)=O
InChi:InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1
定義日:2019-08-26
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid

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件を2024-07-17に公開中

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