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CFG
CFG
表記:N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
組成式:C23 H27 N3 O5 Si
SMILES:c3cc(C(C(=O)Nc1ccc(cc1)[Si](C)(C)C)N(C)C(C2=CC(=O)NO2)=O)ccc3OC
InChi:InChI=1S/C23H27N3O5Si/c1-26(23(29)19-14-20(27)25-31-19)21(15-6-10-17(30-2)11-7-15)22(28)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,21H,1-5H3,(H,24,28)(H,25,27)/t21-/m1/s1
定義日:2017-09-21
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
CKD
CKD
表記:(S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C33 H32 F3 N3 O3 S
SMILES:C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F
InChi:InChI=1S/C33H32F3N3O3S/c34-25-13-9-23(10-14-25)30(24-11-15-26(35)16-12-24)21-33(40)38-32-8-4-7-31(36)29(32)18-17-27-22-37-19-20-39(27)43(41,42)28-5-2-1-3-6-28/h1-16,27,30,37H,17-22H2,(H,38,40)/t27-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:3,3-bis(4-fluorophenyl)-N-(3-fluoro-2-{2-[(2S)-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)propanamide
CKM
CKM
表記:N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKS
CKS
表記:N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(CC(C)NC1)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKV
CKV
表記:N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CKY
CKY
表記:N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C34 H34 F3 N3 O3 S
SMILES:C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
CN4
CN4
表記:N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C30 H32 F3 N3 O3 S
SMILES:C1C(N2CC(N1)CCCS2(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChi:InChI=1S/C30H32F3N3O3S/c31-22-10-6-20(7-11-22)27(21-8-12-23(32)13-9-21)17-30(37)35-29-5-1-4-28(33)26(29)15-14-25-18-34-24-3-2-16-40(38,39)36(25)19-24/h1,4-13,24-25,27,34H,2-3,14-19H2,(H,35,37)/t24-,25+/m1/s1
定義日:2017-09-27
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
CQN
CQN
表記:Bepridil
組成式:C24 H34 N2 O
SMILES:CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
InChi:InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1
定義日:2017-12-03
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:~{N}-[(2~{R})-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-~{N}-(phenylmethyl)aniline
CXQ
CXQ
表記:benztropine
組成式:C21 H25 N O
SMILES:CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4
InChi:InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+
定義日:2017-12-13
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:(1~{S},5~{R})-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
93X
93X
表記:(3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
組成式:C20 H23 N O7
SMILES:COc1ccc(cc1O)[CH]2[CH](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3
InChi:InChI=1S/C20H23NO7/c1-25-15-6-5-11(7-14(15)23)18-13(10-22)20(24)21(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,22-23H,10H2,1-4H3/t13-,18-/m0/s1
定義日:2017-12-12
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:(3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
DY7
DY7
表記:2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium
組成式:C11 H11 Br2 N4
SMILES:c1(C)cc(nc([nH+]1)N)Nc2cc(cc(c2)Br)Br
InChi:InChI=1S/C11H10Br2N4/c1-6-2-10(17-11(14)15-6)16-9-4-7(12)3-8(13)5-9/h2-5H,1H3,(H3,14,15,16,17)/p+1
定義日:2017-11-14
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium
EBJ
EBJ
表記:1H-1,2,3-triazole-5-thiol
組成式:C2 H3 N3 S
SMILES:Sc1nnnc1
InChi:InChI=1S/C2H3N3S/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6)
定義日:2017-12-18
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:1H-1,2,3-triazole-5-thiol
FAW
FAW
表記:(2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
組成式:C31 H60 O5
SMILES:O=C(OCC(CO)OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChi:InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
定義日:2015-04-14
最終更新日:2017-12-29
公開日:2018-01-03
識別子（ID）:(2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
ZSO
ZSO
表記:5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole
組成式:C19 H20 F N3 O
SMILES:Fc4ccc(C1CCNCC1COc3cc2cnnc2cc3)cc4
InChi:InChI=1S/C19H20FN3O/c20-16-3-1-13(2-4-16)18-7-8-21-10-15(18)12-24-17-5-6-19-14(9-17)11-22-23-19/h1-6,9,11,15,18,21H,7-8,10,12H2,(H,22,23)/t15-,18-/m0/s1
定義日:2017-07-16
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole
KU0
KU0
表記:2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
組成式:C23 H21 Cl2 N5 O6 S
SMILES:c1(Cl)cncc(c1C(N4CCCC4C=3NC(C(O)=C(C(=O)NCCS(c2ccccc2)(=O)=O)N=3)=O)=O)Cl
InChi:InChI=1S/C23H21Cl2N5O6S/c24-14-11-26-12-15(25)17(14)23(34)30-9-4-7-16(30)20-28-18(19(31)22(33)29-20)21(32)27-8-10-37(35,36)13-5-2-1-3-6-13/h1-3,5-6,11-12,16,31H,4,7-10H2,(H,27,32)(H,28,29,33)/t16-/m0/s1
定義日:2017-06-27
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
7Z0
7Z0
表記:N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide
組成式:C21 H13 Br F2 N4 O3 S
SMILES:COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F
InChi:InChI=1S/C21H13BrF2N4O3S/c1-31-21-16-9-12(11-25-20(16)26-27-21)5-6-15-17(23)7-8-18(19(15)24)28-32(29,30)14-4-2-3-13(22)10-14/h2-4,7-11,28H,1H3,(H,25,26,27)
定義日:2017-02-21
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:~{N}-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide
9R2
9R2
表記:[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate
組成式:C22 H42 O7
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)28-16-17-19(24)20(25)21(26)22(27)29-17/h17,19-22,24-27H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1
定義日:2017-06-30
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate
7V6
7V6
表記:5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid
組成式:C16 H17 B O4
SMILES:Bc1ccc(cc1)[CH](O)CCc2ccc(O)c(c2)C(O)=O
InChi:InChI=1S/C16H17BO4/c17-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)16(20)21/h2-6,8-9,14,18-19H,1,7,17H2,(H,20,21)/t14-/m1/s1
定義日:2017-01-18
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:5-[(3~{R})-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid
9WA
9WA
表記:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
組成式:C31 H24 Cl F3 N6 O2
SMILES:c1cc4c(cc1C(c2ccc(nc2)C(F)(F)F)(c3cncn3C)O)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl
InChi:InChI=1S/C31H24ClF3N6O2/c1-40-18-36-17-27(40)30(42,21-7-11-26(37-16-21)31(33,34)35)20-6-10-25-23(15-20)28(32)24(29(39-25)43-2)14-19-4-8-22(9-5-19)41-13-3-12-38-41/h3-13,15-18,42H,14H2,1-2H3/t30-/m1/s1
定義日:2017-06-16
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
9WD
9WD
表記:1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
組成式:C32 H33 Cl N6 O3
SMILES:c4(c(OC)nc3ccc(C(c1cncn1C)(O)C2CCN(C(C)=O)CC2)cc3c4Cl)Cc6ccc(n5nccc5)cc6
InChi:InChI=1S/C32H33ClN6O3/c1-21(40)38-15-11-23(12-16-38)32(41,29-19-34-20-37(29)2)24-7-10-28-26(18-24)30(33)27(31(36-28)42-3)17-22-5-8-25(9-6-22)39-14-4-13-35-39/h4-10,13-14,18-20,23,41H,11-12,15-17H2,1-3H3/t32-/m1/s1
定義日:2017-06-16
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
9YE
9YE
表記:4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
組成式:C23 H25 N O3
SMILES:CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C)C)c4c13
InChi:InChI=1S/C23H25NO3/c1-13(2)11-12-27-18-10-5-7-15-19(18)22-21(23(15)26)20-16(24(22)14(3)4)8-6-9-17(20)25/h5,7,10-11,14H,6,8-9,12H2,1-4H3
定義日:2017-08-02
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
60L
60L
表記:~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
組成式:C12 H13 N S
SMILES:CNCc1cccc(c1)c2sccc2
InChi:InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3
定義日:2016-01-10
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
C0S
C0S
表記:1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
組成式:C15 H11 F6 N3 O3
SMILES:N3(CC(c2nc(c1ccccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O
InChi:InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
定義日:2017-09-07
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
C1G
C1G
表記:N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
組成式:C18 H29 N5 O3 S
SMILES:C(=O)(C1(CCC1)C(NC(CCCNC(N)=O)CN)=O)NC(C)c2ccsc2
InChi:InChI=1S/C18H29N5O3S/c1-12(13-5-9-27-11-13)22-15(24)18(6-3-7-18)16(25)23-14(10-19)4-2-8-21-17(20)26/h5,9,11-12,14H,2-4,6-8,10,19H2,1H3,(H,22,24)(H,23,25)(H3,20,21,26)/t12-,14+/m1/s1
定義日:2017-09-08
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
C2J
C2J
表記:N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide
組成式:C17 H15 N3 O2
SMILES:c1(ccc(cc1)c4ccc3c(NC(C2CC2)=O)nnc3c4)O
InChi:InChI=1S/C17H15N3O2/c21-13-6-3-10(4-7-13)12-5-8-14-15(9-12)19-20-16(14)18-17(22)11-1-2-11/h3-9,11,21H,1-2H2,(H2,18,19,20,22)
定義日:2017-09-11
最終更新日:2017-12-22
公開日:2017-12-27
識別子（ID）:N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide

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