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M0D
M0D
表記:2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide
組成式:C16 H19 N3 O2
SMILES:N4(C1CC(c3c(C1)c2c(cccc2)n3)C(C4)O)CC(N)=O
InChi:InChI=1S/C16H19N3O2/c17-15(21)8-19-7-14(20)12-6-9(19)5-11-10-3-1-2-4-13(10)18-16(11)12/h1-4,9,12,14,18,20H,5-8H2,(H2,17,21)/t9-,12+,14-/m0/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）:2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide
M16
M16
表記:7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
組成式:C18 H19 N3
SMILES:NCCc1ccc(cc1)c2ccc3c(C)cc(N)nc3c2
InChi:InChI=1S/C18H19N3/c1-12-10-18(20)21-17-11-15(6-7-16(12)17)14-4-2-13(3-5-14)8-9-19/h2-7,10-11H,8-9,19H2,1H3,(H2,20,21)
定義日:2019-07-03
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
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
RFJ
RFJ
表記:2'-O-methyl-5'-O-thiophosphonoguanosine
組成式:C11 H16 N5 O7 P S
SMILES:COC3C(n2c1N=C(N)NC(c1nc2)=O)OC(C3O)COP(O)(O)=S
InChi:InChI=1S/C11H16N5O7PS/c1-21-7-6(17)4(2-22-24(19,20)25)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,25)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1
定義日:2020-02-11
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:2'-O-methyl-5'-O-thiophosphonoguanosine
OKN
OKN
表記:5'-methyl-2'-deoxycytidine-5'-phosphorothioate
組成式:C10 H16 N3 O6 P S
SMILES:CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(S)=O)O2)C(=O)N=C1N
InChi:InChI=1S/C10H16N3O6PS/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(19-8)4-18-20(16,17)21/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
定義日:2020-03-19
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
OKQ
OKQ
表記:2'-O-methylcytidine-5'-phosphorothioate
組成式:C10 H16 N3 O7 P S
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1N2C=CC(=NC2=O)N
InChi:InChI=1S/C10H16N3O7PS/c1-18-8-7(14)5(4-19-21(16,17)22)20-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,22)/t5-,7-,8-,9-/m1/s1
定義日:2020-03-19
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
OKT
OKT
表記:2'-O-methyluridine-5'-phosphorothioate
組成式:C10 H15 N2 O8 P S
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1N2C=CC(=O)NC2=O
InChi:InChI=1S/C10H15N2O8PS/c1-18-8-7(14)5(4-19-21(16,17)22)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,22)/t5-,7-,8-,9-/m1/s1
定義日:2020-03-19
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
60Z
60Z
表記:(3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
組成式:C36 H51 N O7
SMILES:C14(OC(C(C(C(C)CC=CCC=CC(OC(C2CCCCN2C(=O)C1=O)=O)C(Cc3ccccc3)CC)O)C)CCC4C)O
InChi:InChI=1S/C36H51NO7/c1-5-28(23-27-16-10-8-11-17-27)31-19-12-7-6-9-15-24(2)32(38)26(4)30-21-20-25(3)36(42,44-30)33(39)34(40)37-22-14-13-18-29(37)35(41)43-31/h6,8-12,16-17,19,24-26,28-32,38,42H,5,7,13-15,18,20-23H2,1-4H3/b9-6+,19-12+/t24-,25-,26+,28-,29+,30+,31+,32+,36-/m1/s1
定義日:2016-01-12
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:(3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
E5L
E5L
表記:2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
組成式:C23 H39 N O4
SMILES:CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChi:InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)
定義日:2019-10-18
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:2,2-dimethyl-~{N}-(2,4,6-trimethoxyphenyl)dodecanamide
EVU
EVU
表記:4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
組成式:C17 H19 N3 O
SMILES:NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3
InChi:InChI=1S/C17H19N3O/c18-11-13-5-7-14(8-6-13)15-3-1-2-4-16(15)20-10-9-19-17(21)12-20/h1-8H,9-12,18H2,(H,19,21)
定義日:2020-02-06
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
F8L
F8L
表記:[(2Z,6E,10E,14Z,18E,22Z,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate
組成式:C55 H91 O8 P
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH]1O
InChi:InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23?,44-25?,45-27-,46-29-,47-31+,48-33-,49-35+,50-37+,51-39-/t52-,53-,54+,55+/m1/s1
定義日:2020-04-14
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:[(2~{Z},6~{E},10~{E},14~{Z},18~{E},22~{Z},26~{Z})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate
QP1
QP1
表記:N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
組成式:C27 H28 F N5 O3 S
SMILES:c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
InChi:InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
定義日:2019-12-05
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
QP4
QP4
表記:4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
組成式:C26 H23 F N4 O
SMILES:c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5
InChi:InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31)
定義日:2019-12-05
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
QP7
QP7
表記:3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
組成式:C25 H21 F N4 O
SMILES:c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3)ncc4)n5)CCCO
InChi:InChI=1S/C25H21FN4O/c26-18-10-8-17(9-11-18)23-24(30-22(29-23)7-4-14-31)19-12-13-27-25-20(19)15-21(28-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,31H,4,7,14H2,(H,27,28)(H,29,30)
定義日:2019-12-05
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
QQJ
QQJ
表記:N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
組成式:C25 H24 F N5 O2 S
SMILES:c1(ccc(cc1)c4c(c3cc(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)F
InChi:InChI=1S/C25H24FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h5-14H,4H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)
定義日:2019-12-09
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
QQM
QQM
表記:N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
組成式:C27 H28 F N5 O3
SMILES:c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F
InChi:InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)
定義日:2019-12-09
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
RYP
RYP
表記:~{N}-methyl-1-pyridin-4-yl-methanamine
組成式:C7 H10 N2
SMILES:CNCc1ccncc1
InChi:InChI=1S/C7H10N2/c1-8-6-7-2-4-9-5-3-7/h2-5,8H,6H2,1H3
定義日:2020-03-02
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:~{N}-methyl-1-pyridin-4-yl-methanamine
U2Y
U2Y
表記:{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
組成式:C10 H14 B N O3
SMILES:N(C)(CC)C(=O)c1ccc(B(O)O)cc1
InChi:InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3
定義日:2020-04-10
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
S3J
S3J
表記:2-(4-phenylpiperidin-1-yl)ethanoic acid
組成式:C13 H17 N O2
SMILES:OC(=O)CN1CCC(CC1)c2ccccc2
InChi:InChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
定義日:2020-03-04
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:2-(4-phenylpiperidin-1-yl)ethanoic acid
S3M
S3M
表記:(1-methyl-5-phenyl-pyrazol-3-yl)methanol
組成式:C11 H12 N2 O
SMILES:Cn1nc(CO)cc1c2ccccc2
InChi:InChI=1S/C11H12N2O/c1-13-11(7-10(8-14)12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
定義日:2020-03-04
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1-methyl-5-phenyl-pyrazol-3-yl)methanol
S3S
S3S
表記:ethyl 2-pyridin-4-ylethanoate
組成式:C9 H11 N O2
SMILES:CCOC(=O)Cc1ccncc1
InChi:InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3
定義日:2020-03-04
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:ethyl 2-pyridin-4-ylethanoate
S3V
S3V
表記:pyridine-4-carboxylic acid
組成式:C6 H5 N O2
SMILES:OC(=O)c1ccncc1
InChi:InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
定義日:2020-03-04
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:pyridine-4-carboxylic acid
S3Y
S3Y
表記:[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol
組成式:C9 H12 Cl N3 O
SMILES:C(O)C1NNN(C1)c2ccc(cc2)Cl
InChi:InChI=1S/C9H12ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-4,8,11-12,14H,5-6H2
定義日:2020-03-04
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol
S4D
S4D
表記:(1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine
組成式:C14 H19 N O2
SMILES:c1cc(cc2c1OCO2)CNC3CC(C)CC3
InChi:InChI=1S/C14H19NO2/c1-10-2-4-12(6-10)15-8-11-3-5-13-14(7-11)17-9-16-13/h3,5,7,10,12,15H,2,4,6,8-9H2,1H3
定義日:2020-03-04
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine
O1H
O1H
表記:4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
組成式:C24 H15 Cl N8
SMILES:Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N
InChi:InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)
定義日:2020-01-21
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile

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