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KQT
KQT
表記:Berberine
組成式:C28 H27 N2 O4
SMILES:COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
InChi:InChI=1S/C28H27N2O4/c1-31-24-7-6-20-21(5-3-4-18-8-11-29-12-9-18)27-22-15-26-25(33-17-34-26)14-19(22)10-13-30(27)16-23(20)28(24)32-2/h6-9,11-12,14-16H,3-5,10,13,17H2,1-2H3/q+1
定義日:2019-06-18
最終更新日:2020-05-29
公開日:2020-06-03
R97
R97
表記:2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine
組成式:C10 H10 N2 S
SMILES:C(c1ccccn1)c2nc(C)cs2
InChi:InChI=1S/C10H10N2S/c1-8-7-13-10(12-8)6-9-4-2-3-5-11-9/h2-5,7H,6H2,1H3
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine
RMS
RMS
表記:2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine
組成式:C17 H24 N4 S2
SMILES:C4N(CCCSc1nc(N)c2c3c(sc2n1)CCC3)CCCC4
InChi:InChI=1S/C17H24N4S2/c18-15-14-12-6-4-7-13(12)23-16(14)20-17(19-15)22-11-5-10-21-8-2-1-3-9-21/h1-11H2,(H2,18,19,20)
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine
RMV
RMV
表記:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
組成式:C17 H25 N5 O S2
SMILES:C(C)N(CCNC(CSc1nc(c2c(n1)sc3c2CCC3)N)=O)CC
InChi:InChI=1S/C17H25N5OS2/c1-3-22(4-2)9-8-19-13(23)10-24-17-20-15(18)14-11-6-5-7-12(11)25-16(14)21-17/h3-10H2,1-2H3,(H,19,23)(H2,18,20,21)
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
TBJ
TBJ
表記:N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea
組成式:C11 H20 N2 O2
SMILES:C2C(NC(NCC1CCCO1)=O)CCC2
InChi:InChI=1S/C11H20N2O2/c14-11(13-9-4-1-2-5-9)12-8-10-6-3-7-15-10/h9-10H,1-8H2,(H2,12,13,14)/t10-/m1/s1
定義日:2020-03-19
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea
R9G
R9G
表記:(3-methoxyphenyl)(pyrrolidin-1-yl)methanone
組成式:C12 H15 N O2
SMILES:c2c(C(N1CCCC1)=O)cc(cc2)OC
InChi:InChI=1S/C12H15NO2/c1-15-11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(3-methoxyphenyl)(pyrrolidin-1-yl)methanone
R9J
R9J
表記:2-methyl-N-(4-methylphenyl)-L-alanine
組成式:C11 H15 N O2
SMILES:c1(ccc(cc1)C)NC(C)(C)C(O)=O
InChi:InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-methyl-N-(4-methylphenyl)-L-alanine
R9M
R9M
表記:3-(1,3-thiazol-2-yl)propanoic acid
組成式:C6 H7 N O2 S
SMILES:C(C(O)=O)Cc1nccs1
InChi:InChI=1S/C6H7NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,1-2H2,(H,8,9)
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:3-(1,3-thiazol-2-yl)propanoic acid
RN4
RN4
表記:(7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
組成式:C24 H30 N4 S2
SMILES:C1CCCCN1CCCSc2nc(N)c5c(n2)sc3c5CCC(C3)c4ccccc4
InChi:InChI=1S/C24H30N4S2/c25-22-21-19-11-10-18(17-8-3-1-4-9-17)16-20(19)30-23(21)27-24(26-22)29-15-7-14-28-12-5-2-6-13-28/h1,3-4,8-9,18H,2,5-7,10-16H2,(H2,25,26,27)/t18-/m0/s1
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
RN7
RN7
表記:2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide
組成式:C18 H25 N5 O2 S2
SMILES:C3Cc2c1c(N)nc(nc1sc2CC3)SCC(NCCN4CCOCC4)=O
InChi:InChI=1S/C18H25N5O2S2/c19-16-15-12-3-1-2-4-13(12)27-17(15)22-18(21-16)26-11-14(24)20-5-6-23-7-9-25-10-8-23/h1-11H2,(H,20,24)(H2,19,21,22)
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide
R9S
R9S
表記:2-(2-methylphenyl)acetamide
組成式:C9 H11 N O
SMILES:c1cc(CC(=O)N)c(C)cc1
InChi:InChI=1S/C9H11NO/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-(2-methylphenyl)acetamide
R9V
R9V
表記:(3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol
組成式:C14 H19 N O
SMILES:c1ccccc1CN3C2CC(CC3CC2)O
InChi:InChI=1S/C14H19NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2/t12-,13+,14+
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol
R9Y
R9Y
表記:1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine
組成式:C11 H16 N2
SMILES:c12cc(ccc1N(CCC2)C)CN
InChi:InChI=1S/C11H16N2/c1-13-6-2-3-10-7-9(8-12)4-5-11(10)13/h4-5,7H,2-3,6,8,12H2,1H3
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine
RNJ
RNJ
表記:(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
組成式:C19 H26 N4 S2
SMILES:C4CCCN(CCCSc1nc(c2c(n1)sc3c2C=CC(C3)C)N)C4
InChi:InChI=1S/C19H26N4S2/c1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,22)/t13-/m1/s1
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
RNM
RNM
表記:(7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
組成式:C18 H26 N4 S2
SMILES:Nc2nc(SCC1CCCN(C)C1)nc4c2c3CCC(Cc3s4)C
InChi:InChI=1S/C18H26N4S2/c1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12/h11-12H,3-10H2,1-2H3,(H2,19,20,21)/t11-,12-/m1/s1
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
RA7
RA7
表記:[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol
組成式:C8 H12 N2 O2 S
SMILES:C1CN(CCO1)c2sc(CO)cn2
InChi:InChI=1S/C8H12N2O2S/c11-6-7-5-9-8(13-7)10-1-3-12-4-2-10/h5,11H,1-4,6H2
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol
RNV
RNV
表記:2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
組成式:C18 H27 N5 O S2
SMILES:C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCC3)=O)N(CC)CC
InChi:InChI=1S/C18H27N5OS2/c1-3-23(4-2)10-9-20-14(24)11-25-18-21-16(19)15-12-7-5-6-8-13(12)26-17(15)22-18/h3-11H2,1-2H3,(H,20,24)(H2,19,21,22)
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
OUB
OUB
表記:(S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione
組成式:C9 H9 N3 O5
SMILES:N[CH](CN1C(=O)NC(=O)c2cocc12)C(O)=O
InChi:InChI=1S/C9H9N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h2-3,5H,1,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
定義日:2020-04-06
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid
RAY
RAY
表記:N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide
組成式:C11 H14 F N O3
SMILES:C(COCCOC)(Nc1cccc(c1)F)=O
InChi:InChI=1S/C11H14FNO3/c1-15-5-6-16-8-11(14)13-10-4-2-3-9(12)7-10/h2-4,7H,5-6,8H2,1H3,(H,13,14)
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide
ROG
ROG
表記:2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
組成式:C17 H24 N4 S2
SMILES:C1CCC(CN1C)CSc2nc(c3c(n2)sc4c3CCCC4)N
InChi:InChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1
定義日:2020-02-17
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
ROJ
ROJ
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R})-4-chloranyl-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
組成式:C15 H22 Cl N5 O12 P2
SMILES:C1(COC(C1O)COP(OP(O)(=O)OCC2C(C(C(O2)n3c4c(nc3)c(N)ncn4)O)O)(=O)O)Cl
InChi:InChI=1S/C15H22ClN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1
定義日:2020-02-18
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-chloro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
RB7
RB7
表記:N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
組成式:C11 H16 Br N O2 S
SMILES:c1cc(Br)c(cc1CNCCS(C)(=O)=O)C
InChi:InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
RBG
RBG
表記:(2R)-N-tert-butylpiperidine-2-carboxamide
組成式:C10 H20 N2 O
SMILES:C(C1CCCCN1)(=O)NC(C)(C)C
InChi:InChI=1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m1/s1
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(2R)-N-tert-butylpiperidine-2-carboxamide
RBJ
RBJ
表記:4-[(methylamino)methyl]phenol
組成式:C8 H11 N O
SMILES:c1c(ccc(c1)CNC)O
InChi:InChI=1S/C8H11NO/c1-9-6-7-2-4-8(10)5-3-7/h2-5,9-10H,6H2,1H3
定義日:2020-02-10
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:4-[(methylamino)methyl]phenol
RQD
RQD
表記:methyl 4-fluoro-L-phenylalaninate
組成式:C10 H12 F N O2
SMILES:c1(ccc(F)cc1)CC(N)C(OC)=O
InChi:InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
定義日:2020-02-20
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:methyl 4-fluoro-L-phenylalaninate

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