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EBF
EBF
表記:7-methoxychromen-2-one
組成式:C10 H8 O3
SMILES:COc1ccc2C=CC(=O)Oc2c1
InChi:InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
定義日:2019-12-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:7-methoxychromen-2-one
EJL
EJL
表記:(9Z,12Z,15Z,18Z,21Z)-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic acid
組成式:C24 H32 O3
SMILES:CCC=CCC=CCC=CCC=CCC=CCC#CC(=O)CCCC(O)=O
InChi:InChI=1S/C24H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-19-22-24(26)27/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,19,21-22H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12-,16-15-
定義日:2020-01-08
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(9~{Z},12~{Z},15~{Z},18~{Z},21~{Z})-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic acid
EJO
EJO
表記:7-(diethylamino)chromen-2-one
組成式:C13 H15 N O2
SMILES:CCN(CC)c1ccc2C=CC(=O)Oc2c1
InChi:InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3
定義日:2020-01-08
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:7-(diethylamino)chromen-2-one
N9G
N9G
表記:6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
組成式:C21 H22 N6 O2
SMILES:C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O
InChi:InChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
定義日:2019-05-08
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
N9Q
N9Q
表記:4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
組成式:C20 H20 Cl N O5
SMILES:OC(=O)CCC(=O)N[CH](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2
InChi:InChI=1S/C20H20ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
定義日:2019-11-21
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
OZ1
OZ1
表記:4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
組成式:C22 H24 F2 N4 O4
SMILES:c3cc(CNC(=O)C2=C(N)c1cc(CCCCCCO)cnc1N(C2=O)O)c(F)cc3F
InChi:InChI=1S/C22H24F2N4O4/c23-15-7-6-14(17(24)10-15)12-27-21(30)18-19(25)16-9-13(5-3-1-2-4-8-29)11-26-20(16)28(32)22(18)31/h6-7,9-11,29,32H,1-5,8,12,25H2,(H,27,30)
定義日:2019-07-19
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
LL7
LL7
表記:(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
組成式:C25 H33 N3 O7 S
SMILES:COc1cc(NC(=O)CCNC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
InChi:InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1
定義日:2019-03-01
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
LLD
LLD
表記:2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
組成式:C21 H25 N3 O5 S
SMILES:O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
InChi:InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1
定義日:2019-03-01
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
84S
84S
表記:N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
組成式:C21 H17 F2 N9 O
SMILES:c1(cnn(C)c1)c6cn5c(nnc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)cc6
InChi:InChI=1S/C21H17F2N9O/c1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,33)
定義日:2016-12-24
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
QKG
QKG
表記:4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide
組成式:C17 H19 N3 O2
SMILES:C(Cn3c1c(ccc(c1)OC)c2ccnc(C)c23)CC(=O)N
InChi:InChI=1S/C17H19N3O2/c1-11-17-14(7-8-19-11)13-6-5-12(22-2)10-15(13)20(17)9-3-4-16(18)21/h5-8,10H,3-4,9H2,1-2H3,(H2,18,21)
定義日:2019-11-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide
QXY
QXY
表記:{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
組成式:C19 H26 N4 O
SMILES:C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=O)CC
InChi:InChI=1S/C19H26N4O/c1-4-21-9-11-22(12-10-21)19(24)18-7-5-17(6-8-18)14-23-16(3)13-15(2)20-23/h5-8,13H,4,9-12,14H2,1-3H3
定義日:2020-01-14
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
OKV
OKV
表記:1-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
組成式:C21 H22 F3 N3 O3 S
SMILES:c2cc1N(C(=O)C)CCc1cc2S(N4CCN(c3cc(ccc3)C(F)(F)F)CC4)(=O)=O
InChi:InChI=1S/C21H22F3N3O3S/c1-15(28)27-8-7-16-13-19(5-6-20(16)27)31(29,30)26-11-9-25(10-12-26)18-4-2-3-17(14-18)21(22,23)24/h2-6,13-14H,7-12H2,1H3
定義日:2019-06-27
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:1-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
OKY
OKY
表記:1-[5-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
組成式:C21 H21 Cl F3 N3 O3 S
SMILES:c2cc1N(C(C)=O)CCc1cc2S(N4CCN(c3cc(cc(c3)Cl)C(F)(F)F)CC4)(=O)=O
InChi:InChI=1S/C21H21ClF3N3O3S/c1-14(29)28-5-4-15-10-19(2-3-20(15)28)32(30,31)27-8-6-26(7-9-27)18-12-16(21(23,24)25)11-17(22)13-18/h2-3,10-13H,4-9H2,1H3
定義日:2019-06-28
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:1-[5-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
R54
R54
表記:(5R,6S)-5-(4-{2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
組成式:C29 H33 N O2
SMILES:CC1CCCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
InChi:InChI=1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27+,29-/m0/s1
定義日:2020-01-30
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(5R,6S)-5-(4-{2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
S6M
S6M
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
組成式:C20 H31 N6 O9 P
SMILES:CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O
InChi:InChI=1S/C20H31N6O9P/c1-19(2)7-11(8-20(3,4)26(19)30)25-9-12(22-23-25)15-16(28)13(10-34-36(31,32)33)35-17(15)24-6-5-14(27)21-18(24)29/h5-6,9,11,13,15-17,28,30H,7-8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1
定義日:2019-01-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
A0O
A0O
表記:7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
組成式:C15 H16 O3
SMILES:COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
InChi:InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
定義日:2018-09-12
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
PQV
PQV
表記:(2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide
組成式:C10 H19 N3 O2
SMILES:C1N(CCCCC1)CCNC(C=NO)=O
InChi:InChI=1S/C10H19N3O2/c14-10(9-12-15)11-5-8-13-6-3-1-2-4-7-13/h9,15H,1-8H2,(H,11,14)/b12-9+
定義日:2019-08-23
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide
PQY
PQY
表記:(2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]
組成式:C13 H24 N6 O4
SMILES:N1(CCNC(C=NO)=O)CCN(CCNC([C@H]=NO)=O)CCC1
InChi:InChI=1S/C13H24N6O4/c20-12(10-16-22)14-2-6-18-4-1-5-19(9-8-18)7-3-15-13(21)11-17-23/h10-11,22-23H,1-9H2,(H,14,20)(H,15,21)/b16-10+,17-11+
定義日:2019-08-23
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]
MV4
MV4
表記:7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
組成式:C21 H20 N6
SMILES:c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c4ccccc4ccc5)N
InChi:InChI=1S/C21H20N6/c22-15-8-9-27(12-15)20-18(10-14-11-24-21(23)26-19(14)25-20)17-7-3-5-13-4-1-2-6-16(13)17/h1-7,10-11,15H,8-9,12,22H2,(H2,23,24,25,26)/t15-/m1/s1
定義日:2019-04-17
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
MXQ
MXQ
表記:(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
組成式:C14 H20 N2 O2
SMILES:OCCCC1=CC=C2[CH]3CNC[CH](C3)CN2C1=O
InChi:InChI=1S/C14H20N2O2/c17-5-1-2-11-3-4-13-12-6-10(7-15-8-12)9-16(13)14(11)18/h3-4,10,12,15,17H,1-2,5-9H2/t10-,12+/m0/s1
定義日:2019-10-29
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
BV9
BV9
表記:4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide
組成式:C16 H14 N4 O
SMILES:Cn1cc(cn1)c2cncc(c2)c3ccc(cc3)C(N)=O
InChi:InChI=1S/C16H14N4O/c1-20-10-15(9-19-20)14-6-13(7-18-8-14)11-2-4-12(5-3-11)16(17)21/h2-10H,1H3,(H2,17,21)
定義日:2019-03-13
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide
J1W
J1W
表記:2-Bromopalmitic acid
組成式:C16 H31 Br O2
SMILES:CCCCCCCCCCCCCC[CH](Br)C(O)=O
InChi:InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1
定義日:2019-01-12
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:(2~{R})-2-bromanylhexadecanoic acid
J2E
J2E
表記:1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
組成式:C24 H34 N2 O3
SMILES:COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
InChi:InChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3
定義日:2019-01-13
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-pyrazol-3-one
J2H
J2H
表記:8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
組成式:C30 H28 N6 O2
SMILES:Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(c4ccc(cc4)c5ccccc5)C3=O)c6ncccn6
InChi:InChI=1S/C30H28N6O2/c1-22-7-5-16-31-26(22)21-34-19-14-30(15-20-34)27(37)35(29(38)36(30)28-32-17-6-18-33-28)25-12-10-24(11-13-25)23-8-3-2-4-9-23/h2-13,16-18H,14-15,19-21H2,1H3
定義日:2019-01-14
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
J32
J32
表記:[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate
組成式:C28 H23 O6 P
SMILES:OC[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O
InChi:InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1
定義日:2019-01-16
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate

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