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OKP
OKP
表記:{5-[(3-aminopropyl)amino]pentyl}boronic acid
組成式:C8 H21 B N2 O2
SMILES:C(B(O)O)CCCCNCCCN
InChi:InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2
定義日:2019-06-26
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:{5-[(3-aminopropyl)amino]pentyl}boronic acid
OKS
OKS
表記:8-amino-N-hydroxyoctanamide
組成式:C8 H18 N2 O2
SMILES:C(CCCCCCC(=O)NO)N
InChi:InChI=1S/C8H18N2O2/c9-7-5-3-1-2-4-6-8(11)10-12/h12H,1-7,9H2,(H,10,11)
定義日:2019-06-27
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:8-amino-N-hydroxyoctanamide
BO0
BO0
表記:(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
組成式:C7 H12 O4
SMILES:OC[CH]1C[CH]2O[CH]2[CH](O)[CH]1O
InChi:InChI=1S/C7H12O4/c8-2-3-1-4-7(11-4)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
定義日:2018-03-06
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
JE8
JE8
表記:5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C19 H22 N6
SMILES:CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
InChi:InChI=1S/C19H22N6/c1-24-7-2-3-13(11-24)12-25-8-6-14-4-5-15(9-17(14)25)18-16(10-20)19(21)23-22-18/h4-6,8-9,13H,2-3,7,11-12H2,1H3,(H3,21,22,23)/t13-/m0/s1
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEB
JEB
表記:5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H14 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N
InChi:InChI=1S/C18H14N6/c19-9-15-17(22-23-18(15)20)14-4-3-13-5-7-24(16(13)8-14)11-12-2-1-6-21-10-12/h1-8,10H,11H2,(H3,20,22,23)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEE
JEE
表記:5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C24 H24 N6 O
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N
InChi:InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEH
JEH
表記:5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C27 H31 N7
SMILES:CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
InChi:InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEK
JEK
表記:5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C25 H26 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N
InChi:InChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEW
JEW
表記:2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
組成式:C19 H15 N5
SMILES:Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
InChi:InChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
JF5
JF5
表記:(phenylmethyl) 1~{H}-pyrazole-4-carboxylate
組成式:C11 H10 N2 O2
SMILES:O=C(OCc1ccccc1)c2c[nH]nc2
InChi:InChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(phenylmethyl) 1~{H}-pyrazole-4-carboxylate
JF8
JF8
表記:5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
組成式:C12 H9 N5
SMILES:Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N
InChi:InChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
JFA
JFA
表記:1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
組成式:C18 H14 Cl2 N4 O
SMILES:c4cc(CC=1NC(=O)N(C=1)Cc2nc3c(n2)cccc3)c(Cl)cc4Cl
InChi:InChI=1S/C18H14Cl2N4O/c19-12-6-5-11(14(20)8-12)7-13-9-24(18(25)21-13)10-17-22-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10H2,(H,21,25)(H,22,23)
定義日:2018-09-07
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
JFB
JFB
表記:5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H14 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N
InChi:InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)14-2-1-13-5-8-24(16(13)9-14)11-12-3-6-21-7-4-12/h1-9H,11H2,(H3,20,22,23)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JFT
JFT
表記:3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H13 Cl N6
SMILES:Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N
InChi:InChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
CQF
CQF
表記:(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
組成式:C22 H21 Cl N6
SMILES:Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2
InChi:InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
定義日:2019-05-13
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
JQB
JQB
表記:5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H14 N6 O
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N
InChi:InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23)
定義日:2019-03-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
T14
T14
表記:3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
組成式:C23 H19 F6 N3 O
SMILES:C(F)(F)(c1ccccc1c5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4c5)F
InChi:InChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)
定義日:2019-03-08
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
O4Y
O4Y
表記:(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
組成式:C11 H10 N2 O3
SMILES:CC(C(O)=O)N2C=Nc1c(cccc1)C2=O
InChi:InChI=1S/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)/t7-/m1/s1
定義日:2019-06-11
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
O6M
O6M
表記:3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
組成式:C17 H12 N4 O2 S
SMILES:c1(cccc(c1)S(Nc2ccc(C)c3c(cnc23)C#N)(=O)=O)C#N
InChi:InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
定義日:2019-06-12
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
E9K
E9K
表記:(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
組成式:C7 H13 N O3
SMILES:OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O
InChi:InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4-,5-,6-,7-/m1/s1
定義日:2018-03-06
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
WCO
WCO
表記:Co-substituted alpha-Keggin
組成式:Co O39 P W11
SMILES:O=[W]123O[Co]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16
InChi:InChI=1S/Co.O4P.35O.11W/c
定義日:2019-05-28
最終更新日:2019-09-13
公開日:2019-09-18
WNI
WNI
表記:Ni-substituted alpha-Keggin
組成式:Ni O39 P W11
SMILES:O=[W]123O[Ni]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16
InChi:InChI=1S/Ni.O4P.35O.11W/c
定義日:2019-05-28
最終更新日:2019-09-13
公開日:2019-09-18
ZP1
ZP1
表記:(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid
組成式:C18 H31 N4 O13 P3 S
SMILES:CCO[P](O)(=O)[C](O)(CCC(O)=O)[CH]1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/C18H31N4O13P3S/c1-4-33-36(26,27)18(25,7-5-15(23)24)17-22(10-13-9-20-12(3)21-16(13)19)11(2)14(39-17)6-8-34-38(31,32)35-37(28,29)30/h9,17,25H,4-8,10H2,1-3H3,(H,23,24)(H,26,27)(H,31,32)(H2,19,20,21)(H2,28,29,30)/t17-,18+/m1/s1
定義日:2019-03-16
最終更新日:2019-09-06
公開日:2019-09-11
識別子（ID）:(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid
G62
G62
表記:3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol
組成式:C17 H17 N O2
SMILES:Oc1cccc(c1)c2cccc(n2)[C]34CCOC[CH]3C4
InChi:InChI=1S/C17H17NO2/c19-14-4-1-3-12(9-14)15-5-2-6-16(18-15)17-7-8-20-11-13(17)10-17/h1-6,9,13,19H,7-8,10-11H2/t13-,17+/m1/s1
定義日:2018-08-29
最終更新日:2019-09-06
公開日:2019-09-11
識別子（ID）:3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol
LO8
LO8
表記:(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide
組成式:C16 H23 N3 O2
SMILES:C[C]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3
InChi:InChI=1S/C16H23N3O2/c1-16(12-19(8-7-18-16)14-10-21-11-14)15(20)17-9-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3,(H,17,20)/t16-/m0/s1
定義日:2019-08-29
最終更新日:2019-09-06
公開日:2019-09-11
識別子（ID）:(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide

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