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4ZN
4ZN
表記:(2S)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
組成式:C14 H22 N O4 P
SMILES:NC(c1ccccc1)P(CC(CC(C)C)C(=O)O)(O)=O
InChi:InChI=1S/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-/m1/s1
定義日:2015-07-02
最終更新日:2020-06-01
公開日:2015-10-07
識別子（ID）:(2S)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
YY2
YY2
表記:2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
組成式:C14 H21 Cl N2 O3
SMILES:Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)CN
InChi:InChI=1S/C14H21ClN2O3/c1-14(2,3)17-12(18)8-20-13-10(15)5-9(7-16)6-11(13)19-4/h5-6H,7-8,16H2,1-4H3,(H,17,18)
定義日:2014-10-24
最終更新日:2020-05-30
公開日:2014-11-05
識別子（ID）:2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
UX9
UX9
表記:methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
組成式:C42 H49 N5 O6
SMILES:O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc2)CCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C
InChi:InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
定義日:2011-10-20
最終更新日:2020-05-30
公開日:2012-11-02
識別子（ID）:methyl [(1S)-1-{[2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-(4-pyridin-4-ylbenzyl)hydrazino]carbonyl}-2,2-dimethylpropyl]carbamate (non-preferred name)
2XN
2XN
表記:N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
組成式:C20 H26 N6 O4 S3
SMILES:O=S(=O)(NCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C)C
InChi:InChI=1S/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/m1/s1
定義日:2014-04-08
最終更新日:2020-05-30
公開日:2014-11-05
識別子（ID）:N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
RE7
RE7
表記:(1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine
組成式:C13 H16 F N3
SMILES:c1cc(ccc1F)C(NCCn2cccn2)C
InChi:InChI=1S/C13H16FN3/c1-11(12-3-5-13(14)6-4-12)15-8-10-17-9-2-7-16-17/h2-7,9,11,15H,8,10H2,1H3/t11-/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）:(1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine
REG
REG
表記:1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea
組成式:C11 H20 N2 O2
SMILES:O=C(NC[CH]1CCCO1)NC2CCCC2
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-/m0/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）:1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea
QNJ
QNJ
表記:(3beta,5beta,14beta,17alpha)-cholestan-3-ol
組成式:C27 H48 O
SMILES:C1C3(C(CC(C1)O)CCC2C4C(CCC23)(C)C(CC4)C(CCCC(C)C)C)C
InChi:InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
定義日:2019-11-25
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(3beta,5beta,14beta,17alpha)-cholestan-3-ol
QNP
QNP
表記:(2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate
組成式:C26 H51 O8 P
SMILES:CCCCCCCCC(=O)OCC(COP(O)(=O)O)OC(CCCCCCCCCCCCC)=O
InChi:InChI=1S/C26H51O8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-16-10-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m0/s1
定義日:2019-11-25
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate
U0A
U0A
表記:11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
組成式:C22 H19 N3 O4 S2
SMILES:c14c(cc(cc1)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)NC(c3ccccc3S4)=O
InChi:InChI=1S/C22H19N3O4S2/c23-31(28,29)16-8-5-14(6-9-16)11-12-24-21(26)15-7-10-20-18(13-15)25-22(27)17-3-1-2-4-19(17)30-20/h1-10,13H,11-12H2,(H,24,26)(H,25,27)(H2,23,28,29)
定義日:2020-04-06
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
RM7
RM7
表記:2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
組成式:C20 H29 N5 O S2
SMILES:C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCCC3)=O)N4CCCCC4
InChi:InChI=1S/C20H29N5OS2/c21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25/h1-13H2,(H,22,26)(H2,21,23,24)
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-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
RMG
RMG
表記:2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
組成式:C19 H28 N4 S2
SMILES:C1CCCCN1CCCSc2nc(N)c3c(n2)sc4c3CCCCC4
InChi:InChI=1S/C19H28N4S2/c20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23/h1-13H2,(H2,20,21,22)
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-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
RMJ
RMJ
表記:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
組成式:C18 H25 N5 O S2
SMILES:C(CNC(CSc1nc(N)c2c(n1)sc3c2CCC3)=O)N4CCCCC4
InChi:InChI=1S/C18H25N5OS2/c19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/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-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
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
R8Y
R8Y
表記:N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
組成式:C10 H13 N O3 S
SMILES:C(CCN(C(c1sccc1)=O)CC)(O)=O
InChi:InChI=1S/C10H13NO3S/c1-2-11(6-5-9(12)13)10(14)8-4-3-7-15-8/h3-4,7H,2,5-6H2,1H3,(H,12,13)
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-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
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
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
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
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
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
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
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

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