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OUJ
OUJ
表記:7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
組成式:C21 H20 N4 O S
SMILES:c1c(cc(CN)c(c1)OCc2cscn2)c4ccc3c(cc(nc3c4)N)C
InChi:InChI=1S/C21H20N4OS/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)26-10-17-11-27-12-24-17/h2-8,11-12H,9-10,22H2,1H3,(H2,23,25)
定義日:2019-07-05
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
OUM
OUM
表記:4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile
組成式:C25 H22 N4 O
SMILES:c21c(c(cc(n1)N)C)ccc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N
InChi:InChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29)
定義日:2019-07-05
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile
OUP
OUP
表記:7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine
組成式:C22 H25 N3 O
SMILES:c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCC4CCC4)CN)N
InChi:InChI=1S/C22H25N3O/c1-14-9-22(24)25-20-11-17(5-7-19(14)20)16-6-8-21(18(10-16)12-23)26-13-15-3-2-4-15/h5-11,15H,2-4,12-13,23H2,1H3,(H2,24,25)
定義日:2019-07-05
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine
OUS
OUS
表記:7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine
組成式:C23 H22 N4 O
SMILES:c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCc4cnccc4)CN)N
InChi:InChI=1S/C23H22N4O/c1-15-9-23(25)27-21-11-18(4-6-20(15)21)17-5-7-22(19(10-17)12-24)28-14-16-3-2-8-26-13-16/h2-11,13H,12,14,24H2,1H3,(H2,25,27)
定義日:2019-07-05
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine
P3E
P3E
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
組成式:C28 H36 N10 O18 P3
SMILES:Cc1cccc(Cn2c[n+]([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O)c7N=C(N)NC(=O)c27)c1
InChi:InChI=1S/C28H35N10O18P3/c1-11-3-2-4-12(5-11)6-36-10-38(22-16(36)24(44)35-28(30)33-22)26-20(42)18(40)14(54-26)8-52-58(47,48)56-59(49,50)55-57(45,46)51-7-13-17(39)19(41)25(53-13)37-9-31-15-21(37)32-27(29)34-23(15)43/h2-5,9-10,13-14,17-20,25-26,39-42H,6-8H2,1H3,(H8-,29,30,32,33,34,35,43,44,45,46,47,48,49,50)/p+1/t13-,14-,17-,18-,19-,20-,25-,26-/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~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
P8G
P8G
表記:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol
組成式:C25 H40 N6 O16
SMILES:CO[CH]1O[CH](CO)[CH](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](OCc4cn(nn4)[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3O)[CH]1O
InChi:InChI=1S/C25H40N6O16/c1-42-25-20(41)22(16(37)13(6-34)47-25)44-8-10-3-31(29-27-10)24-19(40)21(15(36)12(5-33)46-24)43-7-9-2-30(28-26-9)23-18(39)17(38)14(35)11(4-32)45-23/h2-3,11-25,32-41H,4-8H2,1H3/t11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-/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）:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol
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
QFD
QFD
表記:(3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
組成式:C19 H20 N2 O5
SMILES:c3c(ccc(CC1C(NC(C(=O)N1)Cc2ccc(O)cc2)=O)c3)OCO
InChi:InChI=1S/C19H20N2O5/c22-11-26-15-7-3-13(4-8-15)10-17-19(25)20-16(18(24)21-17)9-12-1-5-14(23)6-2-12/h1-8,16-17,22-23H,9-11H2,(H,20,25)(H,21,24)/t16-,17-/m0/s1
定義日:2019-10-21
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:(3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
QSS
QSS
表記:2-(4-methylpiperazin-1-yl)aniline
組成式:C11 H17 N3
SMILES:c1cccc(c1N2CCN(C)CC2)N
InChi:InChI=1S/C11H17N3/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3
定義日:2019-12-17
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:2-(4-methylpiperazin-1-yl)aniline
R41
R41
表記:[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
組成式:C18 H19 Cl N4 O2
SMILES:c1(cc(ccn1)c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N
InChi:InChI=1S/C18H19ClN4O2/c19-13-7-12-8-15(18(24)23-5-3-21-4-6-23)25-17(12)14(10-13)11-1-2-22-16(20)9-11/h1-2,7,9-10,15,21H,3-6,8H2,(H2,20,22)/t15-/m1/s1
定義日:2020-01-29
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
R4D
R4D
表記:3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
組成式:C24 H27 N3 O3
SMILES:CC(C(=O)N3CCC(O)(CN2C=Nc1c(cccc1)C2=O)CC3)Cc4ccccc4
InChi:InChI=1S/C24H27N3O3/c1-18(15-19-7-3-2-4-8-19)22(28)26-13-11-24(30,12-14-26)16-27-17-25-21-10-6-5-9-20(21)23(27)29/h2-10,17-18,30H,11-16H2,1H3/t18-/m1/s1
定義日:2020-01-29
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
R4J
R4J
表記:[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
組成式:C23 H23 Cl2 N3 O4 S
SMILES:c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC(Cc3c4)C(N5CCNCC5)=O
InChi:InChI=1S/C23H23Cl2N3O4S/c24-11-23(31,12-29)19-10-17-21(33-19)15(1-2-27-17)16-9-14(25)7-13-8-18(32-20(13)16)22(30)28-5-3-26-4-6-28/h1-2,7,9-10,18,26,29,31H,3-6,8,11-12H2/t18-,23+/m1/s1
定義日:2020-01-29
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
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
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
T91
T91
表記:N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
組成式:C14 H19 N3 O
SMILES:n1c(CCNC(C(C)(C)C)=O)nc2c1cccc2
InChi:InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
定義日:2020-03-16
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
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
S4V
S4V
表記:~{N}2-pyridin-2-ylbenzene-1,2-diamine
組成式:C11 H11 N3
SMILES:Nc1ccccc1Nc2ccccn2
InChi:InChI=1S/C11H11N3/c12-9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h1-8H,12H2,(H,13,14)
定義日:2020-03-04
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:~{N}2-pyridin-2-ylbenzene-1,2-diamine

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件を2024-10-09に公開中

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