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HWW
HWW
表記:3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
組成式:C20 H32 N6 S
SMILES:CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C
InChi:InChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
HXE
HXE
表記:3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
組成式:C18 H26 N6 S
SMILES:CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N
InChi:InChI=1S/C18H26N6S/c1-4-24-11-6-14(7-12-24)23(3)18-20-15-8-13-25-16(15)17(21-18)22(2)10-5-9-19/h8,13-14H,4-7,10-12H2,1-3H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
HXW
HXW
表記:2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
組成式:C19 H24 N6 S
SMILES:CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[CH]4CC#N
InChi:InChI=1S/C19H24N6S/c1-23-11-6-14(7-12-23)24(2)19-21-16-8-13-26-17(16)18(22-19)25-10-3-4-15(25)5-9-20/h3,8,10,13-15H,4-7,11-12H2,1-2H3/t15-/m0/s1
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
LXJ
LXJ
表記:(3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one
組成式:C15 H16 N2 O2
SMILES:O=C1NC[CH]2C=CN(CC[CH]12)C(=O)c3ccccc3
InChi:InChI=1S/C15H16N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-6,8,12-13H,7,9-10H2,(H,16,18)/t12-,13+/m1/s1
定義日:2019-03-15
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:(3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one
LKT
LKT
表記:2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile
組成式:C23 H19 Cl N8
SMILES:Clc1cccc(N2CC[CH](C2)[CH](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
InChi:InChI=1S/C23H19ClN8/c24-19-2-1-3-21(18(19)10-26)31-9-6-15(12-31)20(4-7-25)32-13-16(11-30-32)22-17-5-8-27-23(17)29-14-28-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,27,28,29)/t15-,20-/m0/s1
定義日:2019-08-21
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile
OJ5
OJ5
表記:4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
組成式:C16 H15 Cl N4 O
SMILES:Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
InChi:InChI=1S/C16H15ClN4O/c17-12-3-1-2-11(8-12)13-9-18-15-14(13)16(20-10-19-15)21-4-6-22-7-5-21/h1-3,8-10H,4-7H2,(H,18,19,20)
定義日:2020-03-13
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
P8J
P8J
表記:methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside
組成式:C16 H27 N3 O11
SMILES:c2c(COC1C(C(OC)OC(CO)C1O)O)nnn2C3C(C(C(C(CO)O3)O)O)O
InChi:InChI=1S/C16H27N3O11/c1-27-16-13(26)14(10(23)8(4-21)30-16)28-5-6-2-19(18-17-6)15-12(25)11(24)9(22)7(3-20)29-15/h2,7-16,20-26H,3-5H2,1H3/t7-,8-,9+,10+,11+,12-,13-,14+,15-,16-/m1/s1
定義日:2019-08-06
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside
MVV
MVV
表記:(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
組成式:C45 H84 O10
SMILES:C1(C(CO)OC(OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC=[C@H]CCCCCCCC)C(C1O)O)O
InChi:InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39,42-46,49-51H,3-17,19,21-37H2,1-2H3/b20-18-/t38-,39+,42+,43-,44+,45-/m0/s1
定義日:2019-04-19
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
D8J
D8J
表記:2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
組成式:C12 H15 F N2 O3
SMILES:c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2
InChi:InChI=1S/C12H15FN2O3/c13-8-3-1-7(2-4-8)12(17)15-5-10-11(16)9(14)6-18-10/h1-4,9-11,16H,5-6,14H2,(H,15,17)/t9-,10-,11+/m1/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
G2Y
G2Y
表記:1,6-dichloro-1,6-dideoxy-alpha-L-sorbofuranosyl 4-chloro-4-deoxy-beta-D-galactopyranoside
組成式:C12 H19 Cl3 O8
SMILES:C2(C(C(O)C(OC1(OC(C(O)C1O)CCl)CCl)OC2CO)O)Cl
InChi:InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m0/s1
定義日:2018-05-03
最終更新日:2020-04-16
公開日:2018-08-08
識別子（ID）:1,6-dichloro-1,6-dideoxy-alpha-L-sorbofuranosyl 4-chloro-4-deoxy-beta-D-galactopyranoside
NT2
NT2
表記:2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE
組成式:C6 H12 O18 S4
SMILES:O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:InChI=1S/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5-,6+/m1/s1
定義日:2004-04-20
最終更新日:2020-04-13
識別子（ID）:2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranose
GNA
GNA
表記:2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID
組成式:C12 H22 N4 O7
SMILES:O=C(O)C1OC(C(O)C(O)CO)C(NC(=O)C)C(NC(=[N@H])N)C1
InChi:InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1
定義日:1999-07-08
最終更新日:2020-04-13
識別子（ID）:5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-erythro-L-manno-nononic acid
5KU
5KU
表記:(6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-enonic acid
組成式:C18 H31 N5 O10
SMILES:COCCOCCNC(=O)OC(C1C(C(N=C(N)N)C=C(O1)C(O)=O)NC(=O)C)C(CO)O
InChi:InChI=1S/C18H31N5O10/c1-9(25)22-13-10(23-17(19)20)7-12(16(27)28)32-15(13)14(11(26)8-24)33-18(29)21-3-4-31-6-5-30-2/h7,10-11,13-15,24,26H,3-6,8H2,1-2H3,(H,21,29)(H,22,25)(H,27,28)(H4,19,20,23)/t10-,11+,13+,14-,15-/m1/s1
定義日:2015-10-15
最終更新日:2020-04-12
公開日:2016-03-02
識別子（ID）:(6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-enonic acid
KBQ
KBQ
表記:2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
組成式:C6 H5 N3 O S
SMILES:O=C1NC(=S)Nc2[nH]ccc12
InChi:InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
定義日:2019-05-10
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
C6O
C6O
表記:6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
組成式:C34 H39 Cl F N7 O2
SMILES:CCC(=O)N1CCC[CH](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl
InChi:InChI=1S/C34H39ClFN7O2/c1-5-29(44)42-13-7-8-24(20-42)43-32-26(22(3)30(33(43)45)25-9-6-10-27(36)31(25)35)19-37-34(39-32)38-23-11-12-28(21(2)18-23)41-16-14-40(4)15-17-41/h6,9-12,18-19,24H,5,7-8,13-17,20H2,1-4H3,(H,37,38,39)/t24-/m0/s1
定義日:2019-04-11
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3~{S})-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
3CK
3CK
表記:beta-D-tagatofuranosyl alpha-D-glucopyranoside
組成式:C12 H22 O11
SMILES:O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO
InChi:InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11-,12+/m1/s1
定義日:2014-07-28
最終更新日:2020-04-08
公開日:2014-08-06
識別子（ID）:beta-D-tagatofuranosyl alpha-D-glucopyranoside
RGY
RGY
表記:(4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
組成式:C12 H17 N3 O2
SMILES:N1(C3c4onc(C)c4C(C12C(CNC2)C3)O)C
InChi:InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8-,11+,12+/m0/s1
定義日:2020-02-12
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
RHY
RHY
表記:1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one
組成式:C12 H15 N3 O2
SMILES:C321Cc4c(C(CC1CN(C2)C(C)=O)O3)ncn4
InChi:InChI=1S/C12H15N3O2/c1-7(16)15-4-8-2-10-11-9(13-6-14-11)3-12(8,5-15)17-10/h6,8,10H,2-5H2,1H3,(H,13,14)/t8-,10-,12+/m0/s1
定義日:2020-02-12
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one
RJ4
RJ4
表記:(4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde
組成式:C11 H13 N3 O2
SMILES:O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
InChi:InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1
定義日:2020-02-12
最終更新日:2020-04-03
公開日:2020-04-08
RKG
RKG
表記:methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate
組成式:C12 H15 N3 O3
SMILES:C3C21C(CN(C(OC)=O)C1)CC(O2)c4c3ncn4
InChi:InChI=1S/C12H15N3O3/c1-17-11(16)15-4-7-2-9-10-8(13-6-14-10)3-12(7,5-15)18-9/h6-7,9H,2-5H2,1H3,(H,13,14)/t7-,9-,12+/m0/s1
定義日:2020-02-13
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate
RKJ
RKJ
表記:(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
組成式:C14 H21 N3 O2
SMILES:N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C
InChi:InChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1
定義日:2020-02-13
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
TQS
TQS
表記:(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
組成式:C12 H17 N3 O2
SMILES:N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C
InChi:InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1
定義日:2020-03-30
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
DU9
DU9
表記:6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
組成式:C27 H35 F N6 O3
SMILES:C[CH]1CN(C[CH](C)O1)c2cc(F)c3c(c2)N(C)C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5
InChi:InChI=1S/C27H35FN6O3/c1-16-14-34(15-17(2)37-16)18-12-20(28)22-21(13-18)32(4)25(36)27(22)7-10-33(11-8-27)26-29-23-19(24(35)30-26)6-5-9-31(23)3/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,29,30,35)/t16-,17+
定義日:2019-08-28
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:6-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
OBW
OBW
表記:2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
組成式:C16 H10 N2 O2 S3
SMILES:OC(=O)CSc1ncnc2cc(sc12)c3sc4ccccc4c3
InChi:InChI=1S/C16H10N2O2S3/c19-14(20)7-21-16-15-10(17-8-18-16)6-13(23-15)12-5-9-3-1-2-4-11(9)22-12/h1-6,8H,7H2,(H,19,20)
定義日:2020-02-27
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
OD2
OD2
表記:2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
組成式:C15 H12 N2 O2 S3
SMILES:CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2
InChi:InChI=1S/C15H12N2O2S3/c1-20-10-4-2-9(3-5-10)12-6-11-14(22-12)15(17-8-16-11)21-7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
定義日:2020-02-27
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid

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件を2025-04-23に公開中

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