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9RF
9RF
表記:{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
組成式:C19 H15 F3 N2 O3 S2
SMILES:c3(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O)O)c(C)c2)s3
InChi:InChI=1S/C19H15F3N2O3S2/c1-11-8-14(6-7-15(11)27-9-17(25)26)28-10-16-23-24-18(29-16)12-2-4-13(5-3-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
定義日:2018-06-29
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
DU5
DU5
表記:~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide
組成式:C23 H26 N4 O
SMILES:O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4ccccc4
InChi:InChI=1S/C23H26N4O/c28-23(20-8-2-1-3-9-20)25-12-6-14-26-15-17-27(18-16-26)22-21-10-5-4-7-19(21)11-13-24-22/h1-5,7-11,13H,6,12,14-18H2,(H,25,28)
定義日:2018-01-30
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide
FFZ
FFZ
表記:3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE
組成式:C28 H29 N3 O3
SMILES:COc3ccc(C=1C2C(C(N(C(C)C)N=1)=O)CC=CC2)cc3C#CC(=O)NCc4ccccc4
InChi:InChI=1S/C28H29N3O3/c1-19(2)31-28(33)24-12-8-7-11-23(24)27(30-31)22-13-15-25(34-3)21(17-22)14-16-26(32)29-18-20-9-5-4-6-10-20/h4-10,13,15,17,19,23-24H,11-12,18H2,1-3H3,(H,29,32)/t23-,24+/m0/s1
定義日:2018-06-27
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:N-benzyl-3-{2-methoxy-5-[(4aR,8aS)-4-oxo-3-(propan-2-yl)-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]phenyl}prop-2-ynamide
DJ9
DJ9
表記:2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
組成式:C23 H20 N4 O3
SMILES:COc1c(OC)cc(cc1OC)c2c3c(ccn2)nc(n3)c4ccc5c(c4)ncc5
InChi:InChI=1S/C23H20N4O3/c1-28-18-11-15(12-19(29-2)22(18)30-3)20-21-16(7-9-25-20)26-23(27-21)14-5-4-13-6-8-24-17(13)10-14/h4-12,24H,1-3H3,(H,26,27)
定義日:2018-01-24
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
G5E
G5E
表記:3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
組成式:C14 H10 F N3 O2 S
SMILES:Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F
InChi:InChI=1S/C14H10FN3O2S/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)
定義日:2018-08-29
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
G8K
G8K
表記:[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
組成式:C21 H19 N3 O4
SMILES:COc1c(OC)cc(cc1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4
InChi:InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-5-4-6-15-13(14)7-8-22-15/h4-11,22H,1-3H3,(H,23,24)
定義日:2018-01-24
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
JSK
JSK
表記:(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
組成式:C17 H25 N7 O4
SMILES:O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[CH]1O
InChi:InChI=1S/C17H25N7O4/c18-22-20-5-6-27-7-8-28-13-3-1-12(2-4-13)14-10-24(23-21-14)11-15-17(26)16(25)9-19-15/h1-4,10,15-17,19,25-26H,5-9,11H2,(H2,18,20)/t15-,16+,17-/m0/s1
定義日:2019-03-22
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
JTA
JTA
表記:4-hydroxy-8-nitroquinoline-3-carboxylic acid
組成式:C10 H6 N2 O5
SMILES:c2cc(c1c(c(c(C(O)=O)cn1)O)c2)[N+](=O)[O-]
InChi:InChI=1S/C10H6N2O5/c13-9-5-2-1-3-7(12(16)17)8(5)11-4-6(9)10(14)15/h1-4H,(H,11,13)(H,14,15)
定義日:2018-09-21
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-hydroxy-8-nitroquinoline-3-carboxylic acid
K8K
K8K
表記:~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
組成式:C20 H17 F2 N5 O2
SMILES:Fc1cc(F)c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3
InChi:InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
定義日:2019-05-02
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
K8V
K8V
表記:4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
組成式:C13 H13 N O7
SMILES:c1(NC(CCCC(=O)O)=O)ccc(c(c1)C(O)=O)C(O)=O
InChi:InChI=1S/C13H13NO7/c15-10(2-1-3-11(16)17)14-7-4-5-8(12(18)19)9(6-7)13(20)21/h4-6H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
定義日:2018-11-09
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
K8Y
K8Y
表記:4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
組成式:C12 H11 N O7
SMILES:c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O
InChi:InChI=1S/C12H11NO7/c14-9(3-4-10(15)16)13-6-1-2-7(11(17)18)8(5-6)12(19)20/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
定義日:2018-11-09
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
JUE
JUE
表記:~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide
組成式:C24 H25 N3 O4
SMILES:COc1ccc(cc1)[CH](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
InChi:InChI=1S/C24H25N3O4/c1-15(2)16-4-9-19(10-5-16)26-24(30)22(17-6-11-20(31-3)12-7-17)27-23(29)18-8-13-21(28)25-14-18/h4-12,14-15,22H,13H2,1-3H3,(H,26,30)(H,27,29)/t22-/m1/s1
定義日:2019-03-28
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide
JUH
JUH
表記:(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide
組成式:C27 H24 F6 N2 O5 S
SMILES:CC[S](=O)(=O)c1ccc(cc1)[CH](NC(=O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)/t23-/m1/s1
定義日:2019-03-29
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide
JUN
JUN
表記:(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
組成式:C21 H20 F6 N2 O5 S
SMILES:CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1
定義日:2019-03-29
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
KAK
KAK
表記:3'-deoxy-guanosine-5'-monophosphate
組成式:C10 H14 N5 O7 P
SMILES:NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(O)=O)C[CH]3O)c2N1
InChi:InChI=1S/C10H14N5O7P/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(22-9)2-21-23(18,19)20/h3-5,9,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1
定義日:2019-05-08
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:[(2~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
JWH
JWH
表記:2-(octanoylamino)benzoic acid
組成式:C15 H21 N O3
SMILES:CCCCCCCC(=O)Nc1ccccc1C(O)=O
InChi:InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)
定義日:2019-04-05
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:2-(octanoylamino)benzoic acid
JWW
JWW
表記:2-heptylquinoline-3,4-diol
組成式:C16 H21 N O2
SMILES:CCCCCCCc1nc2ccccc2c(O)c1O
InChi:InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)
定義日:2019-04-09
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:2-heptylquinoline-3,4-diol
JJW
JJW
表記:(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
組成式:C17 H24 N4 O4
SMILES:CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH]3O)nn2
InChi:InChI=1S/C17H24N4O4/c1-2-24-7-8-25-13-5-3-12(4-6-13)14-10-21(20-19-14)11-15-17(23)16(22)9-18-15/h3-6,10,15-18,22-23H,2,7-9,11H2,1H3/t15-,16+,17-/m0/s1
定義日:2019-03-06
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
KFY
KFY
表記:9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
組成式:C19 H23 N5 O3
SMILES:c12ncnc(c1nc(n2CC=CC)Cc3cc(OC)c(OC)c(c3)OC)N
InChi:InChI=1S/C19H23N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h5-6,8-9,11H,7,10H2,1-4H3,(H2,20,21,22)/b6-5+
定義日:2018-12-03
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
H3W
H3W
表記:bisphenol-B
組成式:C16 H18 O2
SMILES:CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
InChi:InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
定義日:2018-11-15
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
H3Z
H3Z
表記:4-propan-2-ylphenol
組成式:C9 H12 O
SMILES:CC(C)c1ccc(O)cc1
InChi:InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
定義日:2018-11-15
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-propan-2-ylphenol
H42
H42
表記:5,6,7,8-tetrahydronaphthalen-2-ol
組成式:C10 H12 O
SMILES:Oc1ccc2CCCCc2c1
InChi:InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2
定義日:2018-11-15
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:5,6,7,8-tetrahydronaphthalen-2-ol
H48
H48
表記:4-[1-(4-hydroxyphenyl)ethyl]phenol
組成式:C14 H14 O2
SMILES:CC(c1ccc(O)cc1)c2ccc(O)cc2
InChi:InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
定義日:2018-11-15
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[1-(4-hydroxyphenyl)ethyl]phenol
NBM
NBM
表記:6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine
組成式:C17 H17 N5 O6 S
SMILES:c1cc([N+](=O)[O-])ccc1CSc2ncnc3c2ncn3C4C(O)C(C(CO)O4)O
InChi:InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
定義日:2019-03-21
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine
H4Q
H4Q
表記:4-[(2~{R})-butan-2-yl]phenol
組成式:C10 H14 O
SMILES:CC[CH](C)c1ccc(O)cc1
InChi:InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m1/s1
定義日:2018-11-16
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[(2~{R})-butan-2-yl]phenol

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