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TK9
TK9
表記:(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
組成式:C21 H22 F3 N O4
SMILES:CC[CH](Cc1ccc(cc1)C(=O)NCc2ccc(OC)cc2C(F)(F)F)C(O)=O
InChi:InChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t14-/m1/s1
定義日:2020-09-01
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
TQG
TQG
表記:N-[(3-carboxyphenoxy)acetyl]-L-glutamic acid
組成式:C14 H15 N O8
SMILES:O=C(O)CCC(C(O)=O)NC(COc1cccc(c1)C(O)=O)=O
InChi:InChI=1S/C14H15NO8/c16-11(15-10(14(21)22)4-5-12(17)18)7-23-9-3-1-2-8(6-9)13(19)20/h1-3,6,10H,4-5,7H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t10-/m0/s1
定義日:2020-03-26
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:N-[(3-carboxyphenoxy)acetyl]-L-glutamic acid
9DY
9DY
表記:4-(1,2,3-thiadiazol-4-yl)pyridine
組成式:C7 H5 N3 S
SMILES:c1(csnn1)c2ccncc2
InChi:InChI=1S/C7H5N3S/c1-3-8-4-2-6(1)7-5-11-10-9-7/h1-5H
定義日:2017-04-21
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:4-(1,2,3-thiadiazol-4-yl)pyridine
05X
05X
表記:2,4,6-tris(fluoranyl)-N-[6-(1-methylpiperidin-4-yl)carbonylpyridin-2-yl]benzamide
組成式:C19 H18 F3 N3 O2
SMILES:CN1CCC(CC1)C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2
InChi:InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)
定義日:2021-06-04
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:2,4,6-tris(fluoranyl)-~{N}-[6-(1-methylpiperidin-4-yl)carbonylpyridin-2-yl]benzamide
07I
07I
表記:Spliceostatin E (form I)
組成式:C26 H37 N O6
SMILES:C[CH]1C[CH](NC(=O)C=C[CH](C)OC(C)=O)[CH](C)O[CH]1CC=C(C)C=C[CH]2CC(=CC(=O)O2)C
InChi:InChI=1S/C26H37NO6/c1-16(7-10-22-13-17(2)14-26(30)33-22)8-11-24-18(3)15-23(20(5)32-24)27-25(29)12-9-19(4)31-21(6)28/h7-10,12,14,18-20,22-24H,11,13,15H2,1-6H3,(H,27,29)/b10-7+,12-9-,16-8+/t18-,19-,20+,22+,23+,24-/m0/s1
別名:[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate
定義日:2021-06-01
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:[(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-2,5-dimethyl-6-[(2~{E},4~{E})-3-methyl-5-[(2~{S})-4-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate
G70
G70
表記:(2~{S},4~{S})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-cyclohexyl-2-methyl-pentanoic acid
組成式:C37 H61 N5 O7 S
SMILES:CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N[CH](C[CH](OC(C)=O)c2scc(n2)C(=O)N[CH](CC3CCCCC3)C[CH](C)C(O)=O)C(C)C
InChi:InChI=1S/C37H61N5O7S/c1-8-23(4)32(41-34(45)30-16-12-13-17-42(30)7)35(46)39-28(22(2)3)20-31(49-25(6)43)36-40-29(21-50-36)33(44)38-27(18-24(5)37(47)48)19-26-14-10-9-11-15-26/h21-24,26-28,30-32H,8-20H2,1-7H3,(H,38,44)(H,39,46)(H,41,45)(H,47,48)/t23-,24-,27+,28+,30+,31+,32-/m0/s1
定義日:2020-08-04
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:(2~{S},4~{S})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-cyclohexyl-2-methyl-pentanoic acid
GDF
GDF
表記:Vinorelbine
組成式:C45 H54 N4 O8
SMILES:CCC1=C[CH]2C[N](C1)Cc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC
InChi:InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38-,39+,42+,43+,44-,45-/m0/s1
定義日:2020-08-19
最終更新日:2021-07-30
公開日:2021-08-04
H6U
H6U
表記:2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide
組成式:C21 H24 N4 O2 S
SMILES:Nc1scc(CC(=O)Nc2ccc(CCNC[CH](O)c3ccccc3)cc2)n1
InChi:InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
定義日:2020-11-20
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:2-(2-azanyl-1,3-thiazol-4-yl)-~{N}-[4-[2-[[(2~{R})-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide
HUU
HUU
表記:6-chloranyl-2-ethyl-N-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
組成式:C29 H28 Cl F3 N4 O2
SMILES:CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5
InChi:InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38)
別名:Telacebec
定義日:2021-02-04
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:6-chloranyl-2-ethyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
J00
J00
表記:2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
組成式:C10 H9 B O4
SMILES:OB1O[CH](C(=C)C(O)=O)c2ccccc12
InChi:InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m1/s1
別名:(S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid
定義日:2021-03-08
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:2-[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid
J0F
J0F
表記:5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine
組成式:C10 H12 Br N3
SMILES:CCCc1[nH]c2nc(C)ncc2c1Br
InChi:InChI=1S/C10H12BrN3/c1-3-4-8-9(11)7-5-12-6(2)13-10(7)14-8/h5H,3-4H2,1-2H3,(H,12,13,14)
定義日:2021-03-10
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:5-bromanyl-2-methyl-6-propyl-7~{H}-pyrrolo[2,3-d]pyrimidine
J0L
J0L
表記:3,3-dimethyl-7-(methylamino)-1H-indol-2-one
組成式:C11 H14 N2 O
SMILES:CNc1cccc2c1NC(=O)C2(C)C
InChi:InChI=1S/C11H14N2O/c1-11(2)7-5-4-6-8(12-3)9(7)13-10(11)14/h4-6,12H,1-3H3,(H,13,14)
定義日:2021-03-10
最終更新日:2021-07-30
公開日:2021-08-04
識別子（ID）:3,3-dimethyl-7-(methylamino)-1~{H}-indol-2-one
XNG
XNG
表記:4-(decanoylamino)butanoic acid
組成式:C14 H27 N O3
SMILES:C(CCC(=O)O)NC(CCCCCCCCC)=O
InChi:InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-10-13(16)15-12-9-11-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)
定義日:2020-12-22
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:4-(decanoylamino)butanoic acid
VE5
VE5
表記:N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
組成式:C16 H18 N4 O2
SMILES:CNC(=O)c1cc(n(Cc2ccccc2)n1)C(=O)NC3CC3
InChi:InChI=1S/C16H18N4O2/c1-17-15(21)13-9-14(16(22)18-12-7-8-12)20(19-13)10-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,17,21)(H,18,22)
別名:1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide
定義日:2021-05-07
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:~{N}5-cyclopropyl-~{N}3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
Y6P
Y6P
表記:7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
組成式:C13 H11 N3 O2
SMILES:Cc1cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3
InChi:InChI=1S/C13H11N3O2/c1-7-3-2-4-9-10(8-5-14-15-6-8)12(13(17)18)16-11(7)9/h2-6,16H,1H3,(H,14,15)(H,17,18)
定義日:2021-02-08
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
Z7S
Z7S
表記:N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
組成式:C9 H18 N2 O5
SMILES:OC1C(O)C(NC(C)=O)C(CO)NC1CO
InChi:InChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6-,7+,8-,9-/m1/s1
定義日:2021-04-12
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
Z8V
Z8V
表記:N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
組成式:C9 H18 N2 O5
SMILES:OC1C(O)C(NC(C)=O)C(CO)NC1CO
InChi:InChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6+,7-,8+,9+/m0/s1
定義日:2021-04-12
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
VXJ
VXJ
表記:N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
組成式:C19 H16 Cl F N4 O
SMILES:c1c(c(cc(c1)NC(=O)N2Cc3c(CC2)nnc3c4ccccc4)Cl)F
InChi:InChI=1S/C19H16ClFN4O/c20-15-10-13(6-7-16(15)21)22-19(26)25-9-8-17-14(11-25)18(24-23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,22,26)(H,23,24)
定義日:2020-09-18
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
V4W
V4W
表記:4-deoxy-L-erythro-hex-5-ulosuronic acid
組成式:C6 H8 O6
SMILES:O[CH](CC(=O)C(O)=O)[CH](O)C=O
InChi:InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1
別名:(4S,5S)-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid
定義日:2021-04-13
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:(4~{S},5~{S})-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid
ZHM
ZHM
表記:2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine
組成式:C19 H19 Br2 N5 O
SMILES:Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCNCC2)c(Br)cc1
InChi:InChI=1S/C19H19Br2N5O/c1-12-19(26(25-24-12)14-7-9-22-10-8-14)16-3-2-4-18(23-16)27-17-11-13(20)5-6-15(17)21/h2-6,11,14,22H,7-10H2,1H3
定義日:2021-04-29
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine
ZHS
ZHS
表記:2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
組成式:C25 H34 N6 O
SMILES:Cc1cc(cc(C)c1)Oc1cccc(n1)c1c(C)nnn1C1CCN(CCN(C)C)CC1
InChi:InChI=1S/C25H34N6O/c1-18-15-19(2)17-22(16-18)32-24-8-6-7-23(26-24)25-20(3)27-28-31(25)21-9-11-30(12-10-21)14-13-29(4)5/h6-8,15-17,21H,9-14H2,1-5H3
定義日:2021-04-29
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
ZHV
ZHV
表記:2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
組成式:C23 H28 Br2 N6 O
SMILES:Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCN(CCN(C)C)CC2)c(Br)cc1
InChi:InChI=1S/C23H28Br2N6O/c1-16-23(31(28-27-16)18-9-11-30(12-10-18)14-13-29(2)3)20-5-4-6-22(26-20)32-21-15-17(24)7-8-19(21)25/h4-8,15,18H,9-14H2,1-3H3
定義日:2021-04-29
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
YFP
YFP
表記:1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
組成式:C40 H77 O10 P
SMILES:O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/t37?,38-/m1/s1
定義日:2021-02-25
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:(19R,22R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl octadec-9-enoate
YFS
YFS
表記:N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
組成式:C16 H21 N3 O3
SMILES:c1(ccc(cc1OC)NC(C(N)CC(C)C)=O)c2ocnc2
InChi:InChI=1S/C16H21N3O3/c1-10(2)6-13(17)16(20)19-11-4-5-12(14(7-11)21-3)15-8-18-9-22-15/h4-5,7-10,13H,6,17H2,1-3H3,(H,19,20)/t13-/m1/s1
定義日:2021-02-26
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
YFV
YFV
表記:5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
組成式:C23 H28 N8 S
SMILES:c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)c5sc(C(C)C)nn5
InChi:InChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-4-3-5-19(12-16)27-21-20-17(6-11-31(20)26-14-25-21)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)
定義日:2021-02-26
最終更新日:2021-07-23
公開日:2021-07-28
識別子（ID）:5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine

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件を2024-09-11に公開中

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