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E6P
E6P
表記:(10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
組成式:C28 H41 Cl N4 O3
SMILES:c2(nc1NCCCCOCCC(CC(NC(c(c1)c2)=O)C(CNCc3cc(ccc3)C(C)C)O)C)Cl
InChi:InChI=1S/C28H41ClN4O3/c1-19(2)22-8-6-7-21(14-22)17-30-18-25(34)24-13-20(3)9-12-36-11-5-4-10-31-27-16-23(28(35)32-24)15-26(29)33-27/h6-8,14-16,19-20,24-25,30,34H,4-5,9-13,17-18H2,1-3H3,(H,31,33)(H,32,35)/t20-,24+,25-/m1/s1
定義日:2017-12-04
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
E6S
E6S
表記:(3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
組成式:C29 H49 N3 O4
SMILES:C2(N(C(CCCCCCCCC(C)CC(C(O)(CNCc1cc(ccc1)C(C)C)O)NC2=O)=O)C)C
InChi:InChI=1S/C29H49N3O4/c1-21(2)25-15-12-14-24(18-25)19-30-20-29(35,36)26-17-22(3)13-10-8-6-7-9-11-16-27(33)32(5)23(4)28(34)31-26/h12,14-15,18,21-23,26,30,35-36H,6-11,13,16-17,19-20H2,1-5H3,(H,31,34)/t22-,23+,26+/m1/s1
定義日:2017-12-04
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
E6V
E6V
表記:(3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
組成式:C33 H55 N3 O4
SMILES:C1(N(C(CCCCCCCCC(CC(NC1=O)C(CNC2CC(C)(C)Oc3c2cc(cc3)C(C)C)O)C)=O)C)C
InChi:InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1
定義日:2017-12-04
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
E6Y
E6Y
表記:(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
組成式:C31 H51 N3 O4
SMILES:C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc(ccc2)C(C)(C)C)O)NC3=O)=O)C)C
InChi:InChI=1S/C31H51N3O4/c1-22-12-9-7-8-10-17-38-21-28(36)34(6)23(2)29(37)33-26(18-22)27(35)20-32-31(15-16-31)25-14-11-13-24(19-25)30(3,4)5/h11,13-14,19,22-23,26-27,32,35H,7-10,12,15-18,20-21H2,1-6H3,(H,33,37)/t22-,23+,26+,27-/m1/s1
定義日:2017-12-04
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
E74
E74
表記:(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one
組成式:C31 H40 N4 O3
SMILES:C2(Cc3cc(CCCCNc1cc(cc(n1)OC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O
InChi:InChI=1S/C31H40N4O3/c1-21(2)25-12-7-11-24(15-25)19-32-20-28(36)27-16-23-10-6-9-22(14-23)8-4-5-13-33-29-17-26(31(37)34-27)18-30(35-29)38-3/h6-7,9-12,14-15,17-18,21,27-28,32,36H,4-5,8,13,16,19-20H2,1-3H3,(H,33,35)(H,34,37)/t27-,28+/m0/s1
定義日:2017-12-04
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one
E77
E77
表記:(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide
組成式:C24 H30 N2 O6
SMILES:C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)ccc3)(O)CO
InChi:InChI=1S/C24H30N2O6/c1-26(2)24(30)18-12-17-13-20(14-18)32-9-4-3-8-31-19-7-5-6-16(10-19)11-21(22(28)15-27)25-23(17)29/h5-7,10,12-14,21-22,27-28H,3-4,8-9,11,15H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
定義日:2017-12-04
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide
E7A
E7A
表記:(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
組成式:C23 H36 N2 O5
SMILES:C(C(C1CC(CCCCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)C)O)O
InChi:InChI=1S/C23H36N2O5/c1-16-9-7-5-4-6-8-10-30-19-13-17(12-18(14-19)23(29)25(2)3)22(28)24-20(11-16)21(27)15-26/h12-14,16,20-21,26-27H,4-11,15H2,1-3H3,(H,24,28)/t16-,20+,21+/m1/s1
定義日:2017-12-04
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
E7R
E7R
表記:1,3-dimethyl-7-propyl-purine-2,6-dione
組成式:C10 H14 N4 O2
SMILES:CCCn1cnc2N(C)C(=O)N(C)C(=O)c12
InChi:InChI=1S/C10H14N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h6H,4-5H2,1-3H3
定義日:2019-11-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:1,3-dimethyl-7-propyl-purine-2,6-dione
K75
K75
表記:(8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
組成式:C13 H14 N6
SMILES:CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1
InChi:InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1
定義日:2019-05-01
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
K7H
K7H
表記:~{N}2-methyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
組成式:C10 H12 N6
SMILES:CNc1[nH]c2cc3N=C(N)NCc3cc2n1
InChi:InChI=1S/C10H12N6/c1-12-10-15-7-2-5-4-13-9(11)14-6(5)3-8(7)16-10/h2-3H,4H2,1H3,(H3,11,13,14)(H2,12,15,16)
定義日:2019-05-01
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:~{N}2-methyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
K8H
K8H
表記:(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
組成式:C19 H28 N6 O3
SMILES:Nc1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5)[CH](O)[CH]3O
InChi:InChI=1S/C19H28N6O3/c20-16-12-2-9-25(17(12)23-11-22-16)18-15(27)14(26)13(28-18)10-24-8-1-3-19(24)4-6-21-7-5-19/h2,9,11,13-15,18,21,26-27H,1,3-8,10H2,(H2,20,22,23)/t13-,14-,15-,18-/m1/s1
定義日:2019-05-02
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
KPQ
KPQ
表記:1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide
組成式:C4 H2 F9 N O2 S
SMILES:N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)
定義日:2019-06-13
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide
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
H66
H66
表記:2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide
組成式:C21 H31 N5 O S2
SMILES:Nc2nc(SCC(NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC
InChi:InChI=1S/C21H31N5OS2/c1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26/h14H,2-13H2,1H3,(H,23,27)(H2,22,24,25)/t14-/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-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)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
LQ8
LQ8
表記:(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid
組成式:C28 H30 N2 O7
SMILES:OCCOc1cccc2[CH](CN3C(=O)c4ccccc4C3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O
InChi:InChI=1S/C28H30N2O7/c31-14-15-37-24-11-5-10-17-18(24)12-13-29(25(32)21-8-3-4-9-22(21)28(35)36)23(17)16-30-26(33)19-6-1-2-7-20(19)27(30)34/h1-2,5-7,10-11,21-23,31H,3-4,8-9,12-16H2,(H,35,36)/t21-,22+,23-/m1/s1
定義日:2019-08-30
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid
LQK
LQK
表記:(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide
組成式:C26 H27 N3 O6
SMILES:NC(=O)[CH]1CC[CH]1C(=O)N2CCc3c(OCCO)cccc3[CH]2CN4C(=O)c5ccccc5C4=O
InChi:InChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1
定義日:2019-08-30
最終更新日:2020-05-29
公開日:2020-06-03
識別子（ID）:(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide
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
R8A
R8A
表記:(2-aminopyridin-3-yl)methanol
組成式:C6 H8 N2 O
SMILES:c1nc(N)c(CO)cc1
InChi:InChI=1S/C6H8N2O/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2,(H2,7,8)
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-aminopyridin-3-yl)methanol
R8P
R8P
表記:(1S)-1-(4-nitrophenyl)ethan-1-ol
組成式:C8 H9 N O3
SMILES:c1cc(ccc1[N+]([O-])=O)C(C)O
InChi:InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3/t6-/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）:(1S)-1-(4-nitrophenyl)ethan-1-ol
R8V
R8V
表記:(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
組成式:C9 H9 N O2
SMILES:c1cc2c(cc1)C(N(C)C2O)=O
InChi:InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/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）:(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
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
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
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

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件を2024-07-17に公開中

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