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X3W
X3W
表記:1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
組成式:C22 H27 N5 O4
SMILES:CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)N1CCCC1C(N)=O
InChi:InChI=1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1
定義日:2022-10-26
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
9OX
9OX
表記:1,4-oxazepane
組成式:C5 H11 N O
SMILES:C1CNCCOC1
InChi:InChI=1S/C5H11NO/c1-2-6-3-5-7-4-1/h6H,1-5H2
定義日:2021-11-19
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:1,4-oxazepane
XFF
XFF
表記:(2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
組成式:C24 H37 N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H37N3O8S2/c1-15(2)12-18(27-23(31)35-14-24(3,4)36-17-8-6-5-7-9-17)21(29)26-19(22(30)37(32,33)34)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,18-,19-,22-/m0/s1
定義日:2022-11-14
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(1S,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
XFR
XFR
表記:(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H37 N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H37N3O8S2/c1-15(2)12-18(27-23(31)35-14-24(3,4)36-17-8-6-5-7-9-17)21(29)26-19(22(30)37(32,33)34)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,18-,19-,22+/m0/s1
定義日:2022-11-14
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ZRT
ZRT
表記:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
組成式:C30 H36 N8 O3
SMILES:CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
InChi:InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
別名:lazertinib, bound form
定義日:2022-04-18
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
XCK
XCK
表記:N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide
組成式:C24 H36 N4 O4 S
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C24H36N4O4S/c1-16(2)12-20(22(30)27-18(14-25)13-17-10-11-26-21(17)29)28-23(31)32-15-24(3,4)33-19-8-6-5-7-9-19/h5-9,14,16-18,20,25H,10-13,15H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/b25-14-/t17-,18-,20-/m0/s1
定義日:2022-11-11
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide
U9P
U9P
表記:(5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide
組成式:C23 H26 N8 O2
SMILES:CC(C)n1ccc(n1)c1cn2ncc(c2nc1NC1CCOC1)c1cc(cnc1)C(=O)NC
InChi:InChI=1S/C23H26N8O2/c1-14(2)30-6-4-20(29-30)19-12-31-22(28-21(19)27-17-5-7-33-13-17)18(11-26-31)15-8-16(10-25-9-15)23(32)24-3/h4,6,8-12,14,17H,5,7,13H2,1-3H3,(H,24,32)(H,27,28)/t17-/m0/s1
定義日:2022-08-12
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide
BJ6
BJ6
表記:3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
組成式:C18 H15 N O3
SMILES:OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3
InChi:InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
定義日:2022-03-29
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
9ZL
9ZL
表記:~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
組成式:C19 H17 Cl F3 N3 O S
SMILES:CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2
InChi:InChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25)
定義日:2021-11-22
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
9LR
9LR
表記:1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
組成式:C10 H16
SMILES:C/C(C)=C1CC=C(C)CC1
InChi:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
定義日:2021-10-20
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
9MI
9MI
表記:1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
組成式:C10 H16
SMILES:CC(C)C1=CC=C(C)CC1
InChi:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
定義日:2021-10-20
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
9NI
9NI
表記:1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
組成式:C10 H16
SMILES:CC1=CCC(=CC1)C(C)C
InChi:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
定義日:2021-10-20
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
9IX
9IX
表記:2-methyl-5-(propan-2-yl)benzene-1,4-diol
組成式:C10 H14 O2
SMILES:CC(C)c1cc(O)c(C)cc1O
InChi:InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3
別名:Thymoquinone
定義日:2021-10-18
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:2-methyl-5-(propan-2-yl)benzene-1,4-diol
9J9
9J9
表記:(6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one
組成式:C10 H14 O2
SMILES:O=C1C=C(C(C)C)C(O)=CC1C
InChi:InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-7,12H,1-3H3
定義日:2021-10-18
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one
8IY
8IY
表記:(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
組成式:C32 H37 F N4 O5
SMILES:CO[CH](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
InChi:InChI=1S/C32H37FN4O5/c1-42-29(19-38)22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)30(39)35-17-27-15-26(18-37(27)32(41)24-12-13-24)36-31(40)28-14-25(33)16-34-28/h4-11,24-29,34,38H,12-19H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,28-,29+/m0/s1
定義日:2021-10-22
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1~{S})-1-methoxy-2-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
IJR
IJR
表記:(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide
組成式:C8 H11 Br N2 O2
SMILES:C[CH](NC(C)=O)C(=O)NCC#CBr
InChi:InChI=1S/C8H11BrN2O2/c1-6(11-7(2)12)8(13)10-5-3-4-9/h6H,5H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
定義日:2022-03-22
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide
IK3
IK3
表記:(2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide
組成式:C14 H18 N2 O3
SMILES:CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC=C
InChi:InChI=1S/C14H18N2O3/c1-3-8-15-14(19)13(16-10(2)17)9-11-4-6-12(18)7-5-11/h3-7,13,18H,1,8-9H2,2H3,(H,15,19)(H,16,17)/t13-/m0/s1
定義日:2022-03-22
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide
UB6
UB6
表記:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
組成式:C27 H32 N6 O3 S
SMILES:CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChi:InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
定義日:2022-08-16
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
TZI
TZI
表記:[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
組成式:C32 H35 F N2 O3
SMILES:FCCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C32H35FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-12,19,23,30,36H,4,13-18,20-22H2/t23-,30-/m1/s1
定義日:2022-07-29
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
NV6
NV6
表記:(2~{S})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid
組成式:C10 H12 N2 O4
SMILES:NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
InChi:InChI=1S/C10H12N2O4/c11-10(16)12-8(9(14)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5H2,(H,14,15)(H3,11,12,16)/t8-/m0/s1
定義日:2022-08-23
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:(2~{S})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid
OCF
OCF
表記:3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
組成式:C11 H15 N2 O8 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)=O)c1O
InChi:InChI=1S/C11H15N2O8P/c1-7-11(16)9(5-13-20-3-2-10(14)15)8(4-12-7)6-21-22(17,18)19/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H2,17,18,19)/b13-5+
別名:PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid
定義日:2022-09-04
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
TTU
TTU
表記:[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
組成式:C30 H32 N2 O3
SMILES:CCN1CCC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C30H32N2O3/c1-2-31-17-14-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)18-23(27)19-30(15-16-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,18,26,28,33H,2,14-17,19-20H2,1H3/t26-,28+/m0/s1
定義日:2022-07-28
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
1YI
1YI
表記:N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
組成式:C32 H47 N3 O6 S
SMILES:CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2
InChi:InChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1
別名:LX2761
定義日:2022-01-26
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:~{N}-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
M7L
M7L
表記:3-azanyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
組成式:C11 H16 N3 O8 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c1O
InChi:InChI=1S/C11H16N3O8P/c1-6-10(15)8(3-14-9(5-21-12)11(16)17)7(2-13-6)4-22-23(18,19)20/h2,15H,3-5,12H2,1H3,(H,16,17)(H2,18,19,20)/b14-9+
定義日:2022-07-26
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:(2~{E})-3-azanyloxy-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid
CI7
CI7
表記:3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide
組成式:C19 H17 Br Cl N3 O3 S
SMILES:CS(=O)(=O)NC(=O)CCc1cn(nc1c1ccc(Cl)cc1)c1ccc(Br)cc1
InChi:InChI=1S/C19H17BrClN3O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)22-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,23,25)
定義日:2021-11-22
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide

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件を2024-08-07に公開中

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