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6Y5
6Y5
表記:5-fluoranyl-2-oxidanylidene-pentanoic acid
組成式:C5 H7 F O3
SMILES:OC(=O)C(=O)CCCF
InChi:InChI=1S/C5H7FO3/c6-3-1-2-4(7)5(8)9/h1-3H2,(H,8,9)
定義日:2016-07-21
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:5-fluoranyl-2-oxidanylidene-pentanoic acid
6YV
6YV
表記:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
組成式:C9 H9 B O4
SMILES:OB(O)c1ccccc1C=CC(O)=O
InChi:InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+
定義日:2016-07-27
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
EA7
EA7
表記:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
組成式:C17 H15 F2 N5 O2
SMILES:C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O
InChi:InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1
定義日:2017-12-17
最終更新日:2018-02-16
公開日:2018-01-10
識別子（ID）:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
EJ7
EJ7
表記:N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
組成式:C18 H18 F N5 O3
SMILES:c1(cc(c(cc1)F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC
InChi:InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1
定義日:2018-01-12
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
D48
D48
表記:naphthalene-2,3-diol
組成式:C10 H8 O2
SMILES:Oc1cc2ccccc2cc1O
InChi:InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H
定義日:2017-12-18
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:naphthalene-2,3-diol
D8K
D8K
表記:~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide
組成式:C27 H33 F N6 O7
SMILES:Cc1onc(c1)C(=O)N[CH]2CNC(=O)[CH]3CCCN3C(=O)CC[CH](CO)NC(=O)[CH](Cc4ccc(F)cc4)NC2=O
InChi:InChI=1S/C27H33FN6O7/c1-15-11-20(33-41-15)25(38)32-21-13-29-27(40)22-3-2-10-34(22)23(36)9-8-18(14-35)30-24(37)19(31-26(21)39)12-16-4-6-17(28)7-5-16/h4-7,11,18-19,21-22,35H,2-3,8-10,12-14H2,1H3,(H,29,40)(H,30,37)(H,31,39)(H,32,38)/t18-,19-,21-,22+/m0/s1
定義日:2018-01-09
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide
AQ5
AQ5
表記:(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
組成式:C20 H24 N6
SMILES:C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
InChi:InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1
定義日:2017-08-22
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
AQE
AQE
表記:2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
組成式:C19 H23 N5 S
SMILES:C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
InChi:InChI=1S/C19H23N5S/c1-2-7-23-19(5-1)6-3-10-24(13-19)15-4-8-20-17-16(15)14(12-22-17)18-21-9-11-25-18/h4,8-9,11-12,23H,1-3,5-7,10,13H2,(H,20,22)/t19-/m0/s1
定義日:2017-08-22
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
B0I
B0I
表記:3,3'-dimethyl-1,1'-biphenyl
組成式:C14 H14
SMILES:Cc2cc(c1cc(C)ccc1)ccc2
InChi:InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3
定義日:2017-08-15
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:3,3'-dimethyl-1,1'-biphenyl
DKM
DKM
表記:5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid
組成式:C20 H21 F N4 O4 S
SMILES:N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC=C3CN4C)CC(O)C(C5)N(C)C
InChi:InChI=1S/C20H21FN4O4S/c1-22(2)12-6-24(7-13(12)26)16-11(21)4-10-15-17(16)23(3)5-9-8-30-19(25(9)15)14(18(10)27)20(28)29/h4,8,12-13,26H,5-7H2,1-3H3,(H,28,29)/t12-,13-/m0/s1
定義日:2017-10-30
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid
DOW
DOW
表記:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside
組成式:C20 H36 N5 O11 P
SMILES:OP(O)(=O)OCc1c(c(O)c(C)nc1)CNCC2C(O)C(C(C(O2)OC3C(C(C(CC3N)N)O)O)N)O
InChi:InChI=1S/C20H36N5O11P/c1-7-14(26)9(8(3-25-7)6-34-37(31,32)33)4-24-5-12-16(28)17(29)13(23)20(35-12)36-19-11(22)2-10(21)15(27)18(19)30/h3,10-13,15-20,24,26-30H,2,4-6,21-23H2,1H3,(H2,31,32,33)/t10-,11+,12-,13-,15+,16-,17-,18-,19-,20-/m1/s1
定義日:2018-02-06
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside
EU4
EU4
表記:1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C26 H19 F3 N6
SMILES:c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F
InChi:InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)
定義日:2018-01-31
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
7N9
7N9
表記:(5-chloranyl-2-methoxy-phenyl)methylazanium
組成式:C8 H11 Cl N O
SMILES:COc1ccc(Cl)cc1C[NH3+]
InChi:InChI=1S/C8H10ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,5,10H2,1H3/p+1
定義日:2016-11-24
最終更新日:2018-02-15
公開日:2017-12-20
識別子（ID）:(5-chloranyl-2-methoxy-phenyl)methylazanium
KFK
KFK
表記:1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
組成式:C25 H29 F2 N5 O
SMILES:Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C
InChi:InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3
定義日:2017-01-12
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:1-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
WGX
WGX
表記:~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
組成式:C25 H30 N4 O4 S
SMILES:CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
InChi:InChI=1S/C25H30N4O4S/c1-27-22-15-20(26-34(32,33)19-11-10-17-8-4-5-9-18(17)14-19)21(29-12-6-3-7-13-29)16-23(22)28(2)25(31)24(27)30/h10-11,14-16,26H,3-9,12-13H2,1-2H3
定義日:2017-01-18
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
UWX
UWX
表記:~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
組成式:C24 H30 N4 O5 S
SMILES:CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCOCC4
InChi:InChI=1S/C24H30N4O5S/c1-16(2)13-17-5-7-18(8-6-17)34(31,32)25-19-14-21-22(27(4)24(30)23(29)26(21)3)15-20(19)28-9-11-33-12-10-28/h5-8,14-16,25H,9-13H2,1-4H3
定義日:2017-01-18
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
9HT
9HT
表記:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide
組成式:C24 H26 Cl N5 O2
SMILES:CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1
定義日:2017-05-24
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide
9HW
9HW
表記:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
組成式:C23 H24 Cl N5 O2
SMILES:CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1
定義日:2017-05-24
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
9HZ
9HZ
表記:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
組成式:C24 H23 Cl N4 O3
SMILES:COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1
定義日:2017-05-24
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
9J2
9J2
表記:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
組成式:C22 H21 Cl N4 O3
SMILES:COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
InChi:InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-11-16(29-3)9-10-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
定義日:2017-05-24
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
9J5
9J5
表記:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
組成式:C23 H23 Cl N4 O3
SMILES:CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC
InChi:InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-12-16(30-3)10-11-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
定義日:2017-05-24
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
9J8
9J8
表記:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide
組成式:C25 H26 Cl N5 O2
SMILES:CCNC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:InChI=1S/C25H26ClN5O2/c1-5-7-19(25(32)27-6-2)23-24-30-29-15(3)31(24)21-13-12-18(33-4)14-20(21)22(28-23)16-8-10-17(26)11-9-16/h5,8-14,19,23H,1,6-7H2,2-4H3,(H,27,32)/t19-,23+/m1/s1
定義日:2017-05-24
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide
9JB
9JB
表記:3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
組成式:C14 H30 O7
SMILES:C[CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)O
InChi:InChI=1S/C14H30O7/c1-11(16)4-19-8-14(7-15,9-20-5-12(2)17)10-21-6-13(3)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13+/m1/s1
定義日:2017-05-24
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
9NT
9NT
表記:~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide
組成式:C14 H19 N2 O3
SMILES:O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2
InChi:InChI=1S/C14H18N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,1-3,6-7,9-10H2,(H,15,17)/p+1
定義日:2017-06-13
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide
9QQ
9QQ
表記: 6-hydroxybenzimidazolyl-norcobamide
組成式:C59 H83 Co N13 O15 P
SMILES:CC1=C2[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[CH]4[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO)n6cnc7ccc(O)cc67)C8=[N+]4[Co]9([N]23)[N+]%10=C1[C](C)(CC(N)=O)[CH](CCC(N)=O)C%10=CC%11=[N+]9C(=C8C)[CH](CCC(N)=O)C%11(C)C
InChi:InChI=1S/C59H84N13O15P.Co/c1-28-47-32(11-15-41(61)76)55(3,4)39(69-47)23-36-31(10-14-40(60)75)57(6,24-44(64)79)52(68-36)29(2)48-33(12-16-42(62)77)58(7,25-45(65)80)59(8,71-48)53-34(22-43(63)78)56(5,51(28)70-53)18-17-46(81)66-19-20-85-88(83,84)87-50-38(26-73)86-54(49(50)82)72-27-67-35-13-9-30(74)21-37(35)72
定義日:2017-06-29
最終更新日:2018-02-09
公開日:2018-02-14

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