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6NC
6NC
表記:2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
組成式:C52 H46 F4 N8 O9 S2
SMILES:CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc12)c1ccc(cc1)CNC(=O)COCC(=O)NCc1ccc(cc1)c1cc2c(nc1)[NH]cc2C(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F
InChi:InChI=1S/C52H46F4N8O9S2/c1-3-17-74(69,70)63-41-15-13-39(53)45(47(41)55)49(67)37-25-61-51-35(37)19-33(23-59-51)31-9-5-29(6-10-31)21-57-43(65)27-73-28-44(66)58-22-30-7-11-32(12-8-30)34-20-36-38(26-62-52(36)60-24-34)50(68)46-40(54)14-16-42(48(46)56)64-75(71,72)18-4-2/h5-16,19-20,23-26,63-64H,3-4,17-18,21-22,27-28H2,1-2H3,(H,57,65)(H,58,66)(H,59,61)(H,60,62)
定義日:2016-05-10
最終更新日:2022-10-25
公開日:2016-09-14
識別子（ID）:2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
XMY
XMY
表記:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
組成式:C26 H28 Br F3 N4 O2
SMILES:C2C(=O)N(c1cccc(c1)OC(F)(F)F)CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4
InChi:InChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
定義日:2020-12-21
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
UL9
UL9
表記:3-isothiocyanatoprop-1-ene
組成式:C4 H5 N S
SMILES:C=CCN=C=S
InChi:InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
定義日:2022-08-23
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:3-isothiocyanatoprop-1-ene
ULO
ULO
表記:nonyl(oxo)di(propan-2-yl)-lambda~5~-phosphane
組成式:C15 H33 O P
SMILES:O=P(CCCCCCCCC)(C(C)C)C(C)C
InChi:InChI=1S/C15H33OP/c1-6-7-8-9-10-11-12-13-17(16,14(2)3)15(4)5/h14-15H,6-13H2,1-5H3
定義日:2022-08-23
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:nonyl(oxo)di(propan-2-yl)-lambda~5~-phosphane
UC7
UC7
表記:2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione
組成式:C20 H24 N2 O2
SMILES:O=C1c2ccc(NCCCC)c3cccc(C(=O)N1CCCC)c32
InChi:InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
定義日:2022-08-16
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione
NK3
NK3
表記:OTS964
組成式:C23 H24 N2 O2 S
SMILES:CN(C)CC(C)c1ccc(cc1)c1c2c(NC(=O)c3sccc32)c(C)cc1O
InChi:InChI=1S/C23H24N2O2S/c1-13-11-18(26)19(16-7-5-15(6-8-16)14(2)12-25(3)4)20-17-9-10-28-22(17)23(27)24-21(13)20/h5-11,14,26H,12H2,1-4H3,(H,24,27)/t14-/m0/s1
定義日:2022-04-05
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:(9aM)-9-{4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl}-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one
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
I8L
I8L
表記:(4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
組成式:C7 H6 O4
SMILES:O[CH]1OCC=C2OC(=O)C=C12
InChi:InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/t7-/m0/s1
定義日:2022-06-15
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:(4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
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
1IB
1IB
表記:N-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
組成式:C18 H24 F2 N2 O
SMILES:CCNC(=O)[CH]1C[C](F)(C1)c2ccc(CN3CCCC3)c(F)c2
InChi:InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
定義日:2021-06-24
最終更新日:2022-10-21
公開日:2022-10-26
識別子（ID）:~{N}-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
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
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
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
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
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
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
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
C6I
C6I
表記:6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one
組成式:C13 H16 F N3 O
SMILES:Nc1cc2CN(C3CCCCC3)C(=O)c2c(F)n1
InChi:InChI=1S/C13H16FN3O/c14-12-11-8(6-10(15)16-12)7-17(13(11)18)9-4-2-1-3-5-9/h6,9H,1-5,7H2,(H2,15,16)
定義日:2021-12-14
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one
JIP
JIP
表記:N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-3-phenyl-1H-1,2,4-triazol-5-amine
組成式:C18 H20 N8
SMILES:Cn1nc(nc1N(C)Cc1nc2c(C)ncc(C)n2n1)c1ccccc1
InChi:InChI=1S/C18H20N8/c1-12-10-19-13(2)17-20-15(22-26(12)17)11-24(3)18-21-16(23-25(18)4)14-8-6-5-7-9-14/h5-10H,11H2,1-4H3
定義日:2022-02-01
最終更新日:2022-10-14
公開日:2022-10-19
識別子（ID）:N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-3-phenyl-1H-1,2,4-triazol-5-amine
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

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件を2024-10-16に公開中

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