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RH8
RH8
表記:~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
組成式:C21 H21 F N8
SMILES:CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2F
InChi:InChI=1S/C21H21FN8/c1-28-9-11-29(12-10-28)20-5-4-15(13-17(20)22)26-21-23-8-6-18(27-21)16-14-25-30-19(16)3-2-7-24-30/h2-8,13-14H,9-12H2,1H3,(H,23,26,27)
定義日:2020-09-29
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
Q52
Q52
表記:~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
組成式:C23 H27 Cl N4 O
SMILES:COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc(Cl)cc4)c2n1
InChi:InChI=1S/C23H27ClN4O/c1-29-22-7-6-21-23(27-22)18(8-12-25-21)9-13-28-14-10-20(11-15-28)26-16-17-2-4-19(24)5-3-17/h2-8,12,20,26H,9-11,13-16H2,1H3
定義日:2020-05-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
Q6K
Q6K
表記:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
組成式:C28 H35 N7 O2
SMILES:CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:InChI=1S/C28H35N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h8-13,16-18H,7,14-15H2,1-6H3,(H,30,36)(H,29,31,32)
定義日:2020-05-25
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
RUZ
RUZ
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
組成式:C16 H23 N5 O9 S
SMILES:N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23
InChi:InChI=1S/C16H23N5O9S/c17-8-1-7(3-22)2-10-12(8)21(6-19-10)16-14(25)13(24)11(30-16)5-29-31(27,28)20-15(26)9(18)4-23/h1-2,6,9,11,13-14,16,22-25H,3-5,17-18H2,(H,20,26)/t9-,11+,13+,14+,16+/m0/s1
別名:SerS7HMDDA
定義日:2020-10-21
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
NQD
NQD
表記:(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
組成式:C27 H38 O4
SMILES:C(CC(=CCCC2(C)CCc1cc(cc(c1O2)C)O)C)[C@H]=C(C)CCC=C(/C(=O)O)C
InChi:InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1
別名:garcinoic acid
定義日:2019-05-23
最終更新日:2020-11-06
公開日:2020-04-01
識別子（ID）:(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
T4T
T4T
表記:2-tetradecylsulfanylethanoic acid
組成式:C16 H32 O2 S
SMILES:CCCCCCCCCCCCCCSCC(O)=O
InChi:InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)
定義日:2018-07-10
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-tetradecylsulfanylethanoic acid
C5F
C5F
表記:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
組成式:C13 H14 Cl2 O3
SMILES:C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C
InChi:InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
定義日:2019-01-23
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
CD0
CD0
表記:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
組成式:C21 H32 O2
SMILES:c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
InChi:InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1
定義日:2018-05-09
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
UA7
UA7
表記:Brodifacoum
組成式:C31 H23 Br O3
SMILES:C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=5C(Oc6c(C=5O)cccc6)=O
InChi:InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1
別名:3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
定義日:2020-05-06
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
UAJ
UAJ
表記:Chlorophacinone
組成式:C23 H15 Cl O3
SMILES:c1ccc(cc1)C(C(C3C(=O)c2ccccc2C3=O)=O)c4ccc(Cl)cc4
InChi:InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H/t19-/m1/s1
別名:2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione
定義日:2020-05-06
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione
UAV
UAV
表記:(2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
組成式:C31 H48 O3
SMILES:c12c(cccc1)C(=O)C(C[C@H]=C(CCCC(CCCC(CCCC(C)C)C)C)C)(C(C2=O)C)O
InChi:InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23?,24-,26-,31+/m0/s1
定義日:2020-05-06
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:(2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
GB9
GB9
表記:N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
組成式:C12 H8 Cl F N2 O
SMILES:Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2
InChi:InChI=1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)
別名:ztz240
定義日:2020-08-17
最終更新日:2020-11-05
公開日:2020-09-16
識別子（ID）:~{N}-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
FBX
FBX
表記:ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
組成式:C16 H18 F N3 O2
SMILES:CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChi:InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
別名:Retigabine, Ezogabine
定義日:2020-04-27
最終更新日:2020-11-05
公開日:2020-09-16
識別子（ID）:ethyl ~{N}-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
4D6
4D6
表記:Vaborbactam
組成式:C12 H16 B N O5 S
SMILES:c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)s2
InChi:InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
別名:{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid
定義日:2015-03-03
最終更新日:2020-11-04
公開日:2015-04-01
識別子（ID）:{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid
WFY
WFY
表記:4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
組成式:C15 H18 Cl F N4 O
SMILES:Clc1cc(C(=O)N)nc2c1c(C)cn2C(C)C3(CNCC3)F
InChi:InChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1
定義日:2020-10-27
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
FB9
FB9
表記:(3S,4R,8R,9R,10S)-N-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
組成式:C34 H37 N3 O5
SMILES:COC[CH]1[CH]([CH]2CN(C[CH](O)[CH](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6
InChi:InChI=1S/C34H37N3O5/c1-41-22-30-33(25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23)29-19-36(20-31(38)32(39)21-37(29)30)34(40)35-26-13-15-27(16-14-26)42-28-17-18-28/h2-6,9-16,28-33,38-39H,17-22H2,1H3,(H,35,40)/t29-,30+,31+,32-,33+/m0/s1
定義日:2020-04-27
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:(3~{S},4~{R},8~{R},9~{R},10~{S})-~{N}-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
E6O
E6O
表記:5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide
組成式:C21 H21 Cl N4 O5 S
SMILES:C[CH]([CH](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34
InChi:InChI=1S/C21H21ClN4O5S/c1-11(14-6-2-4-12-5-3-7-15(12)14)18(20-24-25-21(28)31-20)26-32(29,30)17-9-8-13(22)10-16(17)19(23)27/h2,4,6,8-11,18,26H,3,5,7H2,1H3,(H2,23,27)(H,25,28)/t11-,18+/m1/s1
定義日:2019-11-06
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:5-chloranyl-2-[[(1~{S},2~{R})-2-(2,3-dihydro-1~{H}-inden-4-yl)-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide
EL6
EL6
表記:[(2S)-2-octadecanoyloxypropyl] octadecanoate
組成式:C39 H76 O4
SMILES:CCCCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1
定義日:2020-01-10
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:[(2~{S})-2-octadecanoyloxypropyl] octadecanoate
GYX
GYX
表記:N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
組成式:C27 H31 N3 O2
SMILES:C[CH](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34
InChi:InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
定義日:2020-10-09
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:~{N}-[(3-acetamidophenyl)methyl]-1-[(1~{R})-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
N28
N28
表記:4-[[[4-(aminomethyl)phenyl]carbamoyl-(4-oxidanylbutyl)amino]methyl]-~{N}-oxidanyl-benzamide
組成式:C20 H26 N4 O4
SMILES:NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(cc2)C(=O)NO)cc1
InChi:InChI=1S/C20H26N4O4/c21-13-15-5-9-18(10-6-15)22-20(27)24(11-1-2-12-25)14-16-3-7-17(8-4-16)19(26)23-28/h3-10,25,28H,1-2,11-14,21H2,(H,22,27)(H,23,26)
定義日:2019-11-07
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:4-[[[4-(aminomethyl)phenyl]carbamoyl-(4-oxidanylbutyl)amino]methyl]-~{N}-oxidanyl-benzamide
EYR
EYR
表記:(6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
組成式:C40 H68
SMILES:CC[CH](C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C40H68/c1-11-34(4)20-13-22-36(6)24-15-26-38(8)28-17-30-40(10)32-18-31-39(9)29-16-27-37(7)25-14-23-35(5)21-12-19-33(2)3/h19,22-23,26-27,30-31,34H,11-18,20-21,24-25,28-29,32H2,1-10H3/b35-23+,36-22+,37-27+,38-26+,39-31+,40-30+/t34-/m1/s1
定義日:2020-02-26
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:(6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
EZC
EZC
表記:2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
組成式:C20 H24 Cl2 O4
SMILES:CCCC[C]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
InChi:InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m1/s1
定義日:2020-02-27
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
QOQ
QOQ
表記:5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
組成式:C18 H19 Cl F2 N6
SMILES:Cc1cc(CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
InChi:InChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1
定義日:2020-07-13
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
QTT
QTT
表記:2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid
組成式:C23 H32 N4 O2
SMILES:CN(Cc1cccc(C)n1)[CH]2CCCC[CH]2N(CC(O)=O)Cc3cccc(C)n3
InChi:InChI=1S/C23H32N4O2/c1-17-8-6-10-19(24-17)14-26(3)21-12-4-5-13-22(21)27(16-23(28)29)15-20-11-7-9-18(2)25-20/h6-11,21-22H,4-5,12-16H2,1-3H3,(H,28,29)/t21-,22-/m0/s1
定義日:2020-08-07
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid
R4P
R4P
表記:1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid
組成式:C21 H17 N3 O2
SMILES:c1(cc(cc2c1n(C)nn2)c3ccc(cc3)c4c(cccc4)C)C(=O)O
InChi:InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
定義日:2020-01-30
最終更新日:2020-10-30
公開日:2020-11-04
識別子（ID）:1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid

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件を2024-07-17に公開中

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