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A8I
A8I
表記:3-benzoylbenzoic acid
組成式:C14 H10 O3
SMILES:OC(=O)c1cccc(c1)C(=O)c2ccccc2
InChi:InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)
別名:3-(phenylcarbonyl)benzoic acid
定義日:2021-11-25
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:3-(phenylcarbonyl)benzoic acid
CGI
CGI
表記:~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
組成式:C18 H13 Cl N4 O
SMILES:Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChi:InChI=1S/C18H13ClN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)
定義日:2021-12-14
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
7T6
7T6
表記:(2R)-2-[(1S)-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
組成式:C9 H11 N O5 S
SMILES:CO[CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O
InChi:InChI=1S/C9H11NO5S/c1-4-3-16-7(6(15-2)9(13)14)10-5(4)8(11)12/h6-7H,1,3H2,2H3,(H,11,12)(H,13,14)/t6-,7-/m1/s1
定義日:2021-10-22
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:(2~{R})-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid
7TC
7TC
表記:(2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
組成式:C11 H15 N O4
SMILES:C[CH](O)[CH](C=O)[CH]1N=C(C(O)=O)C(=C)[CH]1C
InChi:InChI=1S/C11H15NO4/c1-5-6(2)10(11(15)16)12-9(5)8(4-13)7(3)14/h4-5,7-9,14H,2H2,1,3H3,(H,15,16)/t5-,7+,8+,9+/m0/s1
定義日:2021-10-22
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:(2~{R},3~{S})-3-methyl-4-methylidene-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
CV6
CV6
表記:Tezacaftor
組成式:C26 H27 F3 N2 O6
SMILES:CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2n1CC(O)CO
InChi:InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
定義日:2021-11-22
最終更新日:2022-10-21
公開日:2022-01-12
識別子（ID）:1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide
I6H
I6H
表記:Dexverapamil
組成式:C27 H38 N2 O4
SMILES:COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChi:InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
定義日:2022-02-15
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:(2~{R})-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
R0N
R0N
表記:Roniciclib
組成式:C18 H21 F3 N4 O3 S
SMILES:c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C(O)C)C)C(F)(F)F
InChi:InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1
別名:BAY 1000394
定義日:2016-02-25
最終更新日:2022-10-18
公開日:2016-04-27
識別子（ID）:(2R,3R)-3-{[2-({4-[(R)-amino(cyclopropyl)hydroxy-lambda~4~-sulfanyl]phenyl}amino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy}butan-2-ol
3M7
3M7
表記:tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
組成式:C36 H46 Cl N5 O9 S
SMILES:O=S(=O)(NC(=O)C12NC(=O)C3CC(Oc4ncc(OC)c5ccc(Cl)cc54)CN3C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2C1)C1CC1
InChi:InChI=1S/C36H46ClN5O9S/c1-35(2,3)51-34(46)39-27-11-9-7-5-6-8-10-21-18-36(21,33(45)41-52(47,48)24-13-14-24)40-30(43)28-17-23(20-42(28)32(27)44)50-31-26-16-22(37)12-15-25(26)29(49-4)19-38-31/h8,10,12,15-16,19,21,23-24,27-28H,5-7,9,11,13-14,17-18,20H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21-,23-,27+,28+,36-/m1/s1
定義日:2014-09-22
最終更新日:2022-10-18
公開日:2014-10-15
識別子（ID）:tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
JC9
JC9
表記:(2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
組成式:C13 H16 Cl N O
SMILES:CN[C]1(CCCCC1=O)c2ccccc2Cl
InChi:InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1
別名:Esketamine
定義日:2021-05-18
最終更新日:2022-10-17
公開日:2021-07-28
識別子（ID）:(2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
TWU
TWU
表記:(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
組成式:C24 H29 Cl N6 O2
SMILES:Clc1c(Nc2cnc(nc2)C2CC2)cccc1C1(C)CC(=O)N(C2CC(C)OCC2)C(=N)N1
InChi:InChI=1S/C24H29ClN6O2/c1-14-10-17(8-9-33-14)31-20(32)11-24(2,30-23(31)26)18-4-3-5-19(21(18)25)29-16-12-27-22(28-13-16)15-6-7-15/h3-5,12-15,17,29H,6-11H2,1-2H3,(H2,26,30)/t14-,17-,24-/m0/s1
定義日:2022-07-29
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
WJX
WJX
表記:(6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
組成式:C26 H34 F3 N7 O4 S
SMILES:O=S(=O)(NC(=O)c1ccc(nc1N1CC(C)CC1(C)C)n1ccc(OCC(C)(C)C(F)(F)F)n1)c1cn(C)nc1C
InChi:InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1
別名:Elexacaftor
定義日:2022-09-16
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:(6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
WP3
WP3
表記:N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
組成式:C20 H18 F N7 O2
SMILES:O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1cccc(F)c1)N(C)C
InChi:InChI=1S/C20H18FN7O2/c1-26(2)19(30)14-10-22-27(3)17(14)18(29)24-16-7-8-28-11-15(23-20(28)25-16)12-5-4-6-13(21)9-12/h4-11H,1-3H3,(H,23,24,25,29)
定義日:2022-10-10
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
WPO
WPO
表記:5'-O-{(S)-hydroxy[(prop-2-en-1-yl)oxy]phosphoryl}adenosine
組成式:C13 H18 N5 O7 P
SMILES:O=P(O)(OCC=C)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C13H18N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h2,5-7,9-10,13,19-20H,1,3-4H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
定義日:2022-10-10
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:5'-O-{(S)-hydroxy[(prop-2-en-1-yl)oxy]phosphoryl}adenosine
XQY
XQY
表記:[3-(dibutylamino)propyl]phosphonic acid
組成式:C11 H26 N O3 P
SMILES:C(CCP(O)(O)=O)N(CCCC)CCCC
InChi:InChI=1S/C11H26NO3P/c1-3-5-8-12(9-6-4-2)10-7-11-16(13,14)15/h3-11H2,1-2H3,(H2,13,14,15)
定義日:2021-01-06
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:[3-(dibutylamino)propyl]phosphonic acid
OIF
OIF
表記:2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid
組成式:C9 H8 N2 O4 S2
SMILES:O=S(=O)(O)CC(=O)Nc1nc2ccccc2s1
InChi:InChI=1S/C9H8N2O4S2/c12-8(5-17(13,14)15)11-9-10-6-3-1-2-4-7(6)16-9/h1-4H,5H2,(H,10,11,12)(H,13,14,15)
定義日:2022-05-03
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid
ORZ
ORZ
表記:precondylocarpine acetate
組成式:C23 H27 N2 O4
SMILES:COC(=O)[C]1(COC(C)=O)[CH]2CC[N+](=CC2=CC)CCc3c1[nH]c4ccccc34
InChi:InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1
別名:methyl (1~{S},2~{S},16~{E})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5(10),6,8,14-pentaene-2-carboxylate
定義日:2022-09-19
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:methyl (1~{S},2~{S},16~{E})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5(10),6,8,14-pentaene-2-carboxylate
OSO
OSO
表記:stemmadenine acetate
組成式:C23 H29 N2 O4
SMILES:COC(=O)[C]1(COC(C)=O)[CH]2CC[NH+](CCc3c1[nH]c4ccccc34)CC2=CC
InChi:InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1
別名:methyl (1~{S},2~{S},14~{S})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate
定義日:2022-09-19
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:methyl (1~{S},2~{S},14~{S})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate
RT6
RT6
表記:(1R,4S,5S,6R)-4-(cyclohexylamino)-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
組成式:C19 H33 N O9
SMILES:OCC1=CC(NC2CCCCC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChi:InChI=1S/C19H33NO9/c21-7-9-6-11(20-10-4-2-1-3-5-10)13(23)16(26)18(9)29-19-17(27)15(25)14(24)12(8-22)28-19/h6,10-27H,1-5,7-8H2/t11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1
定義日:2022-05-02
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:(1R,4S,5S,6R)-4-(cyclohexylamino)-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
KXY
KXY
表記:(2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide
組成式:C37 H37 F2 N7 O2 S
SMILES:Cc1c(cc(C(F)F)c2cn(nc12)[CH](C(=O)Nc3sccn3)c4ncn5c4CCC56CC6)C#Cc7ccc(CN8CCC(CO)CC8)cc7
InChi:InChI=1S/C37H37F2N7O2S/c1-23-27(7-6-24-2-4-25(5-3-24)19-44-15-9-26(21-47)10-16-44)18-28(34(38)39)29-20-46(43-31(23)29)33(35(48)42-36-40-14-17-49-36)32-30-8-11-37(12-13-37)45(30)22-41-32/h2-5,14,17-18,20,22,26,33-34,47H,8-13,15-16,19,21H2,1H3,(H,40,42,48)/t33-/m1/s1
定義日:2022-06-07
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:(2~{R})-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-~{N}-(1,3-thiazol-2-yl)ethanamide
KY9
KY9
表記:(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide
組成式:C35 H33 F3 N6 O3 S
SMILES:OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[CH](C(=O)Nc5sccn5)c6ncn7CCCc67
InChi:InChI=1S/C35H33F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/t31-/m1/s1
定義日:2022-06-07
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:(2~{R})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1~{H}-isoindol-2-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide
KYO
KYO
表記:(9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl benzoate
組成式:C51 H72 N4 O11
SMILES:CC(C)CN1CCC2(CC1)Nc1c(N2)c2c3C(=O)C4(C)Oc3c(C)c(O)c2c(O)c1NC(=O)C(C)CCCC(C)C(O)C(C)C(O)C(C)C(OC(=O)c1ccccc1)C(C)C(OC)CCO4
InChi:InChI=1S/C51H72N4O11/c1-26(2)25-55-22-20-51(21-23-55)53-38-35-36-43(58)32(8)46-37(35)47(60)50(9,66-46)64-24-19-34(63-10)29(5)45(65-49(62)33-17-12-11-13-18-33)31(7)42(57)30(6)41(56)27(3)15-14-16-28(4)48(61)52-40(44(36)59)39(38)54-51/h11-13,17-18,26-31,34,41-42,45,53-54,56-59H,14-16,19-25H2,1-10H3,(H,52,61)/t27-,28+,29+,30+,31+,34-,41-,42+,45+,50-/m0/s1
定義日:2022-02-23
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:(9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl benzoate
LK9
LK9
表記:3-azanyl-2-(phenylmethyl)benzo[f]quinoxalin-8-ol
組成式:C19 H15 N3 O
SMILES:Nc1nc2ccc3cc(O)ccc3c2nc1Cc4ccccc4
InChi:InChI=1S/C19H15N3O/c20-19-17(10-12-4-2-1-3-5-12)21-18-15-8-7-14(23)11-13(15)6-9-16(18)22-19/h1-9,11,23H,10H2,(H2,20,22)
定義日:2022-07-05
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:3-azanyl-2-(phenylmethyl)benzo[f]quinoxalin-8-ol
9UR
9UR
表記:(2S,5R,7R,8R,10S,12aR,14R,15R,15aR,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
組成式:C20 H24 N10 O13 P2
SMILES:Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)n1cnc2c1NC(N)=NC2=O
InChi:InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12+,13-,18-,19-/m1/s1
定義日:2021-10-27
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:(2S,5R,7R,8R,10S,12aR,14R,15R,15aR,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
7PB
7PB
表記:N-[3-[[6-[(3-methoxyphenyl)amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
組成式:C21 H21 N5 O2
SMILES:COc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
InChi:InChI=1S/C21H21N5O2/c1-28-18-7-3-6-17(11-18)25-20-12-19(22-13-23-20)24-15-4-2-5-16(10-15)26-21(27)14-8-9-14/h2-7,10-14H,8-9H2,1H3,(H,26,27)(H2,22,23,24,25)
定義日:2021-10-12
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:~{N}-[3-[[6-[(3-methoxyphenyl)amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
7PL
7PL
表記:N-[3-[[6-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
組成式:C21 H18 F3 N5 O
SMILES:FC(F)(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
InChi:InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
定義日:2021-10-12
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:~{N}-[3-[[6-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

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