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MUZ
MUZ
表記:[(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid
組成式:C35 H44 N5 O6 P S
SMILES:NC(=N)c1ccc(cc1)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P](O)Oc5ccccc5
InChi:InChI=1S/C35H44N5O6PS/c36-32(37)27-18-20-28(21-19-27)34(47(43)46-29-15-8-3-9-16-29)38-33(41)31-17-10-22-40(31)35(42)30(23-25-11-4-1-5-12-25)39-48(44,45)24-26-13-6-2-7-14-26/h2-3,6-9,13-16,18-21,25,30-31,34,39,43H,1,4-5,10-12,17,22-24H2,(H3,36,37)(H,38,41)/t30-,31+,34-,47-/m1/s1
定義日:2019-10-24
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:[(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid
MWT
MWT
表記:1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one
組成式:C29 H36 N7 O2 S
SMILES:C[n+]1nn(cc1CCCCN)c2ccc(c(OCCN3CCNC3=O)c2)c4scc(CCc5ccccc5)n4
InChi:InChI=1S/C29H35N7O2S/c1-34-25(9-5-6-14-30)20-36(33-34)24-12-13-26(27(19-24)38-18-17-35-16-15-31-29(35)37)28-32-23(21-39-28)11-10-22-7-3-2-4-8-22/h2-4,7-8,12-13,19-21H,5-6,9-11,14-18,30H2,1H3/p+1
定義日:2019-10-28
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one
MWW
MWW
表記:4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
組成式:C30 H38 N6 O S
SMILES:NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
InChi:InChI=1S/C30H38N6OS/c31-16-5-4-8-25-21-36(35-34-25)27-11-12-28(29(20-27)37-19-15-24-13-17-32-18-14-24)30-33-26(22-38-30)10-9-23-6-2-1-3-7-23/h1-3,6-7,11-12,20-22,24,32H,4-5,8-10,13-19,31H2
定義日:2019-10-28
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
MWZ
MWZ
表記:4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
組成式:C31 H41 N6 O S
SMILES:C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
InChi:InChI=1S/C31H41N6OS/c1-36-28(9-5-6-17-32)22-37(35-36)27-12-13-29(30(21-27)38-20-16-25-14-18-33-19-15-25)31-34-26(23-39-31)11-10-24-7-3-2-4-8-24/h2-4,7-8,12-13,21-23,25,33H,5-6,9-11,14-20,32H2,1H3/q+1
定義日:2019-10-28
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
MXH
MXH
表記:1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea
組成式:C33 H41 F N6 O5 S
SMILES:CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(CO)c(F)c4
InChi:InChI=1S/C33H41FN6O5S/c1-33(2,3)38-32(43)37-26-12-14-40(15-13-26)31(42)29(17-21-6-4-8-24(16-21)30(35)36)39-46(44,45)27-9-5-7-22(18-27)23-10-11-25(20-41)28(34)19-23/h4-11,16,18-19,26,29,39,41H,12-15,17,20H2,1-3H3,(H3,35,36)(H2,37,38,43)/t29-/m0/s1
別名:(S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-ox opropyl)benzimidamide
定義日:2019-10-29
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
MZE
MZE
表記:1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
組成式:C33 H42 N8 O4 S
SMILES:CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4cccc(c4)C(N)=N
InChi:InChI=1S/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/t28-/m0/s1
定義日:2019-10-29
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
N4Q
N4Q
表記:6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
組成式:C22 H20 N2 O3
SMILES:COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(OC)cc(OC)c4
InChi:InChI=1S/C22H20N2O3/c1-25-18-7-4-15(5-8-18)21-14-24-13-16(6-9-22(24)23-21)17-10-19(26-2)12-20(11-17)27-3/h4-14H,1-3H3
定義日:2019-11-11
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
N62
N62
表記:~{N}-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide
組成式:C28 H24 F3 N O8
SMILES:OC[CH]1O[CH](CNC(=O)c2ccc(F)c3ccccc23)[CH](O)[CH](OCC4=Cc5c(F)c(F)ccc5OC4=O)[CH]1O
InChi:InChI=1S/C28H24F3NO8/c29-18-6-5-16(14-3-1-2-4-15(14)18)27(36)32-10-21-24(34)26(25(35)22(11-33)39-21)38-12-13-9-17-20(40-28(13)37)8-7-19(30)23(17)31/h1-9,21-22,24-26,33-35H,10-12H2,(H,32,36)/t21-,22+,24-,25-,26+/m0/s1
定義日:2019-11-13
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:~{N}-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide
N6B
N6B
表記:4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide
組成式:C26 H22 F4 N4 O5
SMILES:OC[CH]1O[CH](CNC(=O)c2ccc(F)c3ccccc23)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
InChi:InChI=1S/C26H22F4N4O5/c27-16-6-5-15(13-3-1-2-4-14(13)16)26(38)31-9-20-24(36)23(25(37)21(11-35)39-20)34-10-19(32-33-34)12-7-17(28)22(30)18(29)8-12/h1-8,10,20-21,23-25,35-37H,9,11H2,(H,31,38)/t20-,21+,23+,24-,25-/m0/s1
定義日:2019-11-13
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide
FJF
FJF
表記:5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione
組成式:C9 H12 N2 O6
SMILES:OC[CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O
InChi:InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
定義日:2020-05-20
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione
MD8
MD8
表記:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
組成式:C21 H25 N3 O3
SMILES:N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(O)cc3
InChi:InChI=1S/C21H25N3O3/c22-18(13-15-5-2-1-3-6-15)21(27)24-12-4-7-19(24)20(26)23-14-16-8-10-17(25)11-9-16/h1-3,5-6,8-11,18-19,25H,4,7,12-14,22H2,(H,23,26)/t18-,19+/m1/s1
定義日:2019-10-11
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
K73
K73
表記:(2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
組成式:C22 H28 N4 O2
SMILES:NCc1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)cc1
InChi:InChI=1S/C22H28N4O2/c23-14-17-8-10-18(11-9-17)15-25-21(27)20-7-4-12-26(20)22(28)19(24)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20H,4,7,12-15,23-24H2,(H,25,27)/t19-,20+/m1/s1
定義日:2019-10-15
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
S1N
S1N
表記:(~{E})-4-methylnon-4-enedial
組成式:C10 H16 O2
SMILES:CC(CCC=O)=CCCCC=O
InChi:InChI=1S/C10H16O2/c1-10(7-5-9-12)6-3-2-4-8-11/h6,8-9H,2-5,7H2,1H3/b10-6+
定義日:2020-11-05
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(~{E})-4-methylnon-4-enedial
S1Z
S1Z
表記:(2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
組成式:C17 H18 N6 O
SMILES:CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc4n[nH]cc4c3
InChi:InChI=1S/C17H18N6O/c1-2-13(10-24)20-16-5-6-17-18-9-15(23(17)22-16)11-3-4-14-12(7-11)8-19-21-14/h3-9,13,24H,2,10H2,1H3,(H,19,21)(H,20,22)/t13-/m1/s1
定義日:2020-11-06
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
TIU
TIU
表記:tricarbonodiimidic diamide
組成式:C3 H6 N4 O3
SMILES:NC(NC(=O)NC(N)=O)=O
InChi:InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)
定義日:2020-06-24
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:tricarbonodiimidic diamide
TKY
TKY
表記:14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
組成式:C62 H79 F2 N9 O12
SMILES:C(OCCOCCOCCOCCOCCOc4cc1c(CC(N(C(=O)C(NC(C(C)NC)=O)C(C)(C)C)C1)C(=O)NC3c2c(cccc2)CCC3)cc4)(N8CCCC(n7c(c(C(N)=O)c(c6ccc(Oc5ccc(F)cc5F)cc6)n7)N)C8)=O
InChi:InChI=1S/C62H79F2N9O12/c1-39(67-5)58(75)69-55(62(2,3)4)60(77)72-37-43-34-47(21-17-42(43)35-51(72)59(76)68-50-14-8-11-40-10-6-7-13-48(40)50)83-32-30-81-28-26-79-24-25-80-27-29-82-31-33-84-61(78)71-23-9-12-45(38-71)73-56(65)53(57(66)74)54(70-73)41-15-19-46(20-16-41)85-52-22-18-44(63)36-49(52)64/h6-7,10,13,15-22,34,36,39,45,50-51,55,67H,8-9,11-12,14,23-33,35,37-38,65H2,1-5H3,(H2,66,74)(H,68,76)(H,69,75)/t39-,45+,50+,51-,55+/m0/s1
定義日:2020-03-24
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
TL7
TL7
表記:[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
組成式:C58 H65 F2 N11 O8
SMILES:c1cccc2C(CCCc12)NC(C3Cc4c(CN3C(C(C(C)(C)C)NC(C(C)NC)=O)=O)cc(cc4)OCc9cnc(COC(N5CCCC(C5)n6c(c(c(n6)c7ccc(cc7)Oc8ccc(F)cc8F)C(N)=O)N)=O)cn9)=O
InChi:InChI=1S/C58H65F2N11O8/c1-33(63-5)54(73)67-51(58(2,3)4)56(75)70-29-37-24-43(21-17-36(37)25-47(70)55(74)66-46-14-8-11-34-10-6-7-13-44(34)46)77-31-39-27-65-40(28-64-39)32-78-57(76)69-23-9-12-41(30-69)71-52(61)49(53(62)72)50(68-71)35-15-19-42(20-16-35)79-48-22-18-38(59)26-45(48)60/h6-7,10,13,15-22,24,26-28,33,41,46-47,51,63H,8-9,11-12,14,23,25,29-32,61H2,1-5H3,(H2,62,72)(H,66,74)(H,67,73)/t33-,41+,46+,47-,51+/m0/s1
定義日:2020-03-25
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
ULJ
ULJ
表記:5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
組成式:C18 H17 Br F N5 O3
SMILES:COc3ccc(OC)c(NC(=O)c2c(N)n(Cc1c(F)cc(cc1)Br)nn2)c3
InChi:InChI=1S/C18H17BrFN5O3/c1-27-12-5-6-15(28-2)14(8-12)22-18(26)16-17(21)25(24-23-16)9-10-3-4-11(19)7-13(10)20/h3-8H,9,21H2,1-2H3,(H,22,26)
定義日:2020-05-21
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
V6G
V6G
表記:3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one
組成式:C48 H48 F2 N10 O5
SMILES:c23cc(C1CCOC(C)(C)C1)ccc2n(c(c3)C(N9CCc8c(c(N4C(N(C=C4)c5c(c6c(cc5)n(C)nc6)F)=O)n(c7cc(C)c(c(c7)C)F)n8)C9C)=O)C%11(C=%10NC(=O)ON=%10)CC%11C
InChi:InChI=1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one
V7M
V7M
表記:1-fluoro-3,5-dimethylbenzene
組成式:C8 H9 F
SMILES:Cc1cc(cc(c1)C)F
InChi:InChI=1S/C8H9F/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
定義日:2020-07-13
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:1-fluoro-3,5-dimethylbenzene
V7S
V7S
表記:1,3-bis[(methylsulfanyl)methyl]benzene
組成式:C10 H14 S2
SMILES:CSCc1cccc(c1)CSC
InChi:InChI=1S/C10H14S2/c1-11-7-9-4-3-5-10(6-9)8-12-2/h3-6H,7-8H2,1-2H3
定義日:2020-07-13
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:1,3-bis[(methylsulfanyl)methyl]benzene
VB3
VB3
表記:2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
組成式:C16 H25 N O
SMILES:CC(NCc1ccccc1O)CC2CCCCC2
InChi:InChI=1S/C16H25NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h5-6,9-10,13-14,17-18H,2-4,7-8,11-12H2,1H3/t13-/m0/s1
定義日:2019-05-17
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
VFY
VFY
表記:methyl (4~{R})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
組成式:C16 H16 F3 N2 O4
SMILES:COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)F)[N+]([OH-])=O)C
InChi:InChI=1S/C16H16F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20,23H,1-3H3/t13-/m1/s1
定義日:2020-08-10
最終更新日:2020-11-13
公開日:2020-11-18
MHQ
MHQ
表記:desmosterol
組成式:C27 H44 O
SMILES:C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
InChi:InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
定義日:2019-10-15
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
MJH
MJH
表記:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide
組成式:C19 H25 N5 O2
SMILES:N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCc3c[nH]cn3
InChi:InChI=1S/C19H25N5O2/c20-16(11-14-5-2-1-3-6-14)19(26)24-10-4-7-17(24)18(25)22-9-8-15-12-21-13-23-15/h1-3,5-6,12-13,16-17H,4,7-11,20H2,(H,21,23)(H,22,25)/t16-,17+/m1/s1
定義日:2019-10-15
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide

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