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QRA
QRA
表記:3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C12 H24 B N2 O5
SMILES:N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B-](O)(O)O
InChi:InChI=1S/C12H24BN2O5/c14-12(10(16)17)8-11(4-2-6-15-11)7-9(12)3-1-5-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/t9-,11-,12-/m0/s1
定義日:2019-12-11
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(5S,7S,8S)-8-amino-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl}(trihydroxy)borate(1-)
QRJ
QRJ
表記:{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
組成式:C12 H26 B N2 O5
SMILES:OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[NH3+])=O
InChi:InChI=1S/C12H24BN2O5/c14-12(10(16)17)7-11(3-5-15-8-11)6-9(12)2-1-4-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/p+2/t9-,11-,12-/m0/s1
定義日:2019-12-11
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
OJH
OJH
表記:~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
組成式:C20 H25 Br N4 O5 S
SMILES:C[CH]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C](C)(C4CC4)C3=O)ccc2Br
InChi:InChI=1S/C20H25BrN4O5S/c1-12-7-8-24(10-12)31(29,30)16-9-14(5-6-15(16)21)22-17(26)11-25-18(27)20(2,13-3-4-13)23-19(25)28/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,22,26)(H,23,28)/t12-,20+/m0/s1
定義日:2020-03-16
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
ONY
ONY
表記:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
組成式:C22 H22 N4 O3
SMILES:CN(CCc1noc(n1)C)C(=O)Cc2ccc(cc2)Oc3cc(c(cc3)C#N)C
InChi:InChI=1S/C22H22N4O3/c1-15-12-20(9-6-18(15)14-23)28-19-7-4-17(5-8-19)13-22(27)26(3)11-10-21-24-16(2)29-25-21/h4-9,12H,10-11,13H2,1-3H3
定義日:2019-07-01
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
RFG
RFG
表記:3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
組成式:C19 H19 N9 O2
SMILES:C(Nc2nc(c1nncn1C(C)C)ccc2)(c3cn(nc3OC)c4cnccn4)=O
InChi:InChI=1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)
定義日:2020-02-11
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
JTQ
JTQ
表記:5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine
組成式:C13 H10 Cl2 N4
SMILES:Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N
InChi:InChI=1S/C13H10Cl2N4/c1-19-5-9(8-4-17-6-18-13(8)16)7-2-3-10(14)11(15)12(7)19/h2-6H,1H3,(H2,16,17,18)
定義日:2019-03-27
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine
JU8
JU8
表記:5-(1-methylindol-3-yl)pyrimidin-4-amine
組成式:C13 H12 N4
SMILES:Cn1cc(c2cncnc2N)c3ccccc13
InChi:InChI=1S/C13H12N4/c1-17-7-11(9-4-2-3-5-12(9)17)10-6-15-8-16-13(10)14/h2-8H,1H3,(H2,14,15,16)
定義日:2019-03-28
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:5-(1-methylindol-3-yl)pyrimidin-4-amine
N7A
N7A
表記:4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C11 H17 N3 O4 S
SMILES:c1cc(S(=O)(=O)N)ccc1NC(=O)NCCCCO
InChi:InChI=1S/C11H17N3O4S/c12-19(17,18)10-5-3-9(4-6-10)14-11(16)13-7-1-2-8-15/h3-6,15H,1-2,7-8H2,(H2,12,17,18)(H2,13,14,16)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
N7D
N7D
表記:3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C11 H17 N3 O4 S
SMILES:OCCCCNC(Nc1cc(ccc1)S(=O)(=O)N)=O
InChi:InChI=1S/C11H17N3O4S/c12-19(17,18)10-5-3-4-9(8-10)14-11(16)13-6-1-2-7-15/h3-5,8,15H,1-2,6-7H2,(H2,12,17,18)(H2,13,14,16)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
N7J
N7J
表記:(2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
組成式:C7 H7 N3 O4 S
SMILES:c1c(ccc2c1N/C(O2)=N/O)S(=O)(=O)N
InChi:InChI=1S/C7H7N3O4S/c8-15(12,13)4-1-2-6-5(3-4)9-7(10-11)14-6/h1-3,11H,(H,9,10)(H2,8,12,13)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:(2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
N7M
N7M
表記:4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C9 H13 N3 O4 S
SMILES:c1cc(S(=O)(=O)N)ccc1NC(=O)NCCO
InChi:InChI=1S/C9H13N3O4S/c10-17(15,16)8-3-1-7(2-4-8)12-9(14)11-5-6-13/h1-4,13H,5-6H2,(H2,10,15,16)(H2,11,12,14)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide
N7S
N7S
表記:4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C11 H17 N3 O5 S
SMILES:c1cc(cc(c1O)NC(NCCCCO)=O)S(N)(=O)=O
InChi:InChI=1S/C11H17N3O5S/c12-20(18,19)8-3-4-10(16)9(7-8)14-11(17)13-5-1-2-6-15/h3-4,7,15-16H,1-2,5-6H2,(H2,12,18,19)(H2,13,14,17)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
N7V
N7V
表記:3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
組成式:C15 H13 N3 O6 S
SMILES:c12c(ccc(c1)S(=O)(=O)N)OC(N2C(c3ccc(cc3)[N+]([O-])=O)C)=O
InChi:InChI=1S/C15H13N3O6S/c1-9(10-2-4-11(5-3-10)18(20)21)17-13-8-12(25(16,22)23)6-7-14(13)24-15(17)19/h2-9H,1H3,(H2,16,22,23)/t9-/m0/s1
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
N84
N84
表記:4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide
組成式:C13 H14 N4 O4 S
SMILES:c1cc(cc(c1O)NC(NCc2ccncc2)=O)S(N)(=O)=O
InChi:InChI=1S/C13H14N4O4S/c14-22(20,21)10-1-2-12(18)11(7-10)17-13(19)16-8-9-3-5-15-6-4-9/h1-7,18H,8H2,(H2,14,20,21)(H2,16,17,19)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide
N8A
N8A
表記:4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide
組成式:C14 H16 N4 O4 S
SMILES:c1cccnc1CCNC(Nc2cc(ccc2O)S(=O)(=O)N)=O
InChi:InChI=1S/C14H16N4O4S/c15-23(21,22)11-4-5-13(19)12(9-11)18-14(20)17-8-6-10-3-1-2-7-16-10/h1-5,7,9,19H,6,8H2,(H2,15,21,22)(H2,17,18,20)
定義日:2019-05-06
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide
TV1
TV1
表記:N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
組成式:C27 H37 N5 O4
SMILES:c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C(CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O
InChi:InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1
定義日:2020-04-01
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
TV7
TV7
表記:(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
組成式:C32 H45 N5 O4
SMILES:C(C)C(CCCCCC(c3ncc(c1c(nc2c(c1)cccc2)OC)n3)NC(=O)C5CC45CCN(CC)CC4)(O)O
InChi:InChI=1S/C32H45N5O4/c1-4-32(39,40)14-10-6-7-13-26(35-29(38)24-20-31(24)15-17-37(5-2)18-16-31)28-33-21-27(34-28)23-19-22-11-8-9-12-25(22)36-30(23)41-3/h8-9,11-12,19,21,24,26,39-40H,4-7,10,13-18,20H2,1-3H3,(H,33,34)(H,35,38)/t24-,26+/m1/s1
定義日:2020-04-01
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
JWE
JWE
表記:5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
組成式:C13 H8 Br F N4
SMILES:Nc1ncc(Br)c2ccc(nc12)c3ccnc(F)c3
InChi:InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)
定義日:2019-04-05
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
PK8
PK8
表記:9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene
組成式:C5 H4 N O S Zn
SMILES:O1[Zn]Sc2cccc[n+]12
InChi:InChI=1S/C5H5NOS.Zn/c7-6-4-2-1-3-5(6)8
定義日:2020-04-24
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene
CU0
CU0
表記:[(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
組成式:C5 H12 O10 P2
SMILES:O[CH]1CO[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]1O
InChi:InChI=1S/C5H12O10P2/c6-3-1-13-4(5(3)7)2-14-17(11,12)15-16(8,9)10/h3-7H,1-2H2,(H,11,12)(H2,8,9,10)/t3-,4+,5-/m0/s1
定義日:2019-05-15
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:[(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CUU
CUU
表記:[(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
組成式:C10 H15 N5 O9 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)C[CH]3O
InChi:InChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(23-10)2-22-26(20,21)24-25(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
定義日:2019-05-15
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:[(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
K9K
K9K
表記:(10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide
組成式:C19 H27 B N3 O5
SMILES:NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2
InChi:InChI=1S/C19H27BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17-23-16-11-13-2-1-3-15(19(24)25)18(13)28-20(16,26)27-17/h1-3,12,14,16,22,26H,4-11,21H2,(H,24,25)/q-1/t12-,14-,16-,20-/m0/s1
定義日:2019-05-08
最終更新日:2020-04-30
公開日:2019-09-11
識別子（ID）:(7~{R})-5-[[4-(2-azanylethylamino)cyclohexyl]methyl]-3-oxidanyl-2,4-dioxa-6-aza-3-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraene-13-carboxylic acid
NJW
NJW
表記:5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid
組成式:C24 H17 N3 O7
SMILES:NC(c1ccccc1)=C2[CH](N(c3ccc(O)c(c3)C(O)=O)C(=O)C2=O)c4ccc(cc4)[N+]([O-])=O
InChi:InChI=1S/C24H17N3O7/c25-20(13-4-2-1-3-5-13)19-21(14-6-8-15(9-7-14)27(33)34)26(23(30)22(19)29)16-10-11-18(28)17(12-16)24(31)32/h1-12,21,28H,25H2,(H,31,32)/b20-19-/t21-/m1/s1
定義日:2019-12-02
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:5-[(2~{R},3~{Z})-3-[azanyl(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid
Z7D
Z7D
表記:1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
組成式:C24 H23 F O3 S
SMILES:c2c(OCc1ccccc1)ccc(c2)C3(CCCC3)S(c4ccc(cc4)F)(=O)=O
InChi:InChI=1S/C24H23FO3S/c25-21-10-14-23(15-11-21)29(26,27)24(16-4-5-17-24)20-8-12-22(13-9-20)28-18-19-6-2-1-3-7-19/h1-3,6-15H,4-5,16-18H2
定義日:2020-03-24
最終更新日:2020-04-24
公開日:2020-04-29
識別子（ID）:1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
NYN
NYN
表記:chlorido(1,2-diaminoethane-k2N,N')(1,4,7-trithiacyclononane-k3S,S',S'')ruthenium(II) trifluoromethanesulfonate
組成式:C8 H16 N2 Ru S3
SMILES:C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4
InChi:InChI=1S/C6H12S3.C2H4N2.Ru/c1-2-8-5-6-9-4-3-7-1
定義日:2020-01-10
最終更新日:2020-04-24
公開日:2020-04-29

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