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5GQ
5GQ
表記:7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
組成式:C9 H12 N2 O
SMILES:CC1=CN2C[CH](O)CN=C2C=C1
InChi:InChI=1S/C9H12N2O/c1-7-2-3-9-10-4-8(12)6-11(9)5-7/h2-3,5,8,12H,4,6H2,1H3/t8-/m0/s1
定義日:2015-09-24
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
5GY
5GY
表記:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
組成式:C14 H22 F N4 O8 P2 S
SMILES:Nc1c(cnc(C)n1)C[n+]2c(c(sc2C(O)CF)CCOP(=O)(O)OP(O)(=O)O)C
InChi:InChI=1S/C14H21FN4O8P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)5-15)19(8)7-10-6-17-9(2)18-13(10)16/h6,11,20H,3-5,7H2,1-2H3,(H4-,16,17,18,21,22,23,24,25)/p+1/t11-/m1/s1
定義日:2015-09-24
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
5HJ
5HJ
表記:(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
組成式:C13 H15 N O2 S
SMILES:c3(C1N(C(=O)CS1)C2CC2)ccc(cc3)OC
InChi:InChI=1S/C13H15NO2S/c1-16-11-6-2-9(3-7-11)13-14(10-4-5-10)12(15)8-17-13/h2-3,6-7,10,13H,4-5,8H2,1H3/t13-/m1/s1
定義日:2015-09-25
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
5HL
5HL
表記:3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one
組成式:C15 H18 N2 O
SMILES:c3cc2C=C(CNC1CC1)C(Nc2c(CC)c3)=O
InChi:InChI=1S/C15H18N2O/c1-2-10-4-3-5-11-8-12(9-16-13-6-7-13)15(18)17-14(10)11/h3-5,8,13,16H,2,6-7,9H2,1H3,(H,17,18)
定義日:2015-09-25
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one
5HO
5HO
表記:N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide
組成式:C11 H12 Cl N3 O2
SMILES:c1(ccc(nc1)NC(C(N2CCCC2)=O)=O)Cl
InChi:InChI=1S/C11H12ClN3O2/c12-8-3-4-9(13-7-8)14-10(16)11(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,13,14,16)
定義日:2015-09-25
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide
5HQ
5HQ
表記:1-[6-(furan-2-yl)pyridin-3-yl]methanamine
組成式:C10 H10 N2 O
SMILES:c2(c1occc1)ncc(CN)cc2
InChi:InChI=1S/C10H10N2O/c11-6-8-3-4-9(12-7-8)10-2-1-5-13-10/h1-5,7H,6,11H2
定義日:2015-09-25
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:1-[6-(furan-2-yl)pyridin-3-yl]methanamine
5HS
5HS
表記:3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine
組成式:C11 H12 N2 O
SMILES:c2ncc(CCc1c(con1)C)cc2
InChi:InChI=1S/C11H12N2O/c1-9-8-14-13-11(9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,4-5H2,1H3
定義日:2015-09-28
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine
5J4
5J4
表記:2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
組成式:C14 H9 N3 O S2
SMILES:c1(ccc3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4
InChi:InChI=1S/C14H9N3OS2/c18-12-7-19-13(17-12)14-16-10-5-4-9(6-11(10)20-14)15-8-2-1-3-8/h1-7,15,18H
定義日:2015-09-29
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
5KK
5KK
表記:1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane
組成式:C12 H30 N8
SMILES:C1N2CNCCNCN(CNCCN1)CNCCNC2
InChi:InChI=1S/C12H30N8/c1-2-14-8-20-11-17-5-3-15-9-19(7-13-1)10-16-4-6-18-12-20/h13-18H,1-12H2
定義日:2015-10-12
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane
6W6
6W6
表記:3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid
組成式:C9 H5 Cl2 N O2 S
SMILES:OC(=O)c1sccc1n2c(Cl)ccc2Cl
InChi:InChI=1S/C9H5Cl2NO2S/c10-6-1-2-7(11)12(6)5-3-4-15-8(5)9(13)14/h1-4H,(H,13,14)
定義日:2016-07-08
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid
6XI
6XI
表記:3-pyrrol-1-ylthiophene-2-carboxylic acid
組成式:C9 H7 N O2 S
SMILES:OC(=O)c1sccc1n2cccc2
InChi:InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)
定義日:2016-07-08
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:3-pyrrol-1-ylthiophene-2-carboxylic acid
70A
70A
表記:(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
組成式:C34 H35 N9 O3
SMILES:C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O
InChi:InChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1
定義日:2016-08-03
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
70C
70C
表記:1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid
組成式:C37 H40 F N5 O5
SMILES:C4(N(C)Cc1cc(ccc1C2(C(=O)O)CCCCC2)NC(OCC(C)c3ccc(cc3C)C4Nc5cc6c(cc5)c(ncc6F)N)=O)=O
InChi:InChI=1S/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/m0/s1
定義日:2016-08-03
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid
70D
70D
表記:1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid
組成式:C35 H36 F N5 O5
SMILES:C2(C(c4ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C3(CCC3)C(O)=O)=O)c(c4)C)Nc5cc6c(cc5)c(ncc6F)N)=O
InChi:InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1
定義日:2016-08-03
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid
72N
72N
表記:3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
組成式:C12 H13 N3
SMILES:Cc1nnc(C2CC2)n1c3ccccc3
InChi:InChI=1S/C12H13N3/c1-9-13-14-12(10-7-8-10)15(9)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
定義日:2016-08-17
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
73X
73X
表記:5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
組成式:C14 H16 Cl2 N6
SMILES:c1(ncc(c(n1)N)N3CCN(c2cc(c(Cl)cc2)Cl)CC3)N
InChi:InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
定義日:2016-08-19
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
75P
75P
表記:7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
組成式:C24 H38 N6 O2
SMILES:c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCCCN4CCCC4
InChi:InChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28)
定義日:2016-09-01
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
53X
53X
表記:3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
組成式:C15 H15 N3 O2
SMILES:O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC
InChi:InChI=1S/C15H15N3O2/c1-3-18-9-11(10-6-4-5-7-13(10)18)12-8-14(15(19)20)17(2)16-12/h4-9H,3H2,1-2H3,(H,19,20)
定義日:2015-07-22
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
6FY
6FY
表記:(2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid
組成式:C10 H19 N2 O7 P
SMILES:CC[CH](O[PH](=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
InChi:InChI=1S/C10H19N2O7P/c1-2-7(9(15)12-5-8(13)14)19-20(18)4-3-6(11)10(16)17/h6-7,20H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7+/m0/s1
定義日:2016-05-24
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:(2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid
6RT
6RT
表記:2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine
組成式:C17 H16 N6
SMILES:C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5
InChi:InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
定義日:2016-06-08
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine
6RU
6RU
表記:~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine
組成式:C17 H20 N6
SMILES:CN(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C
InChi:InChI=1S/C17H20N6/c1-21(2)16-18-15(19-17(20-16)22(3)4)14-11-8-12-23(14)13-9-6-5-7-10-13/h5-12H,1-4H3
定義日:2016-06-08
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine
8LC
8LC
表記:N,N'-OCTANE-1,8-DIYLBIS(2,3-DIHYDROXYBENZAMIDE)
組成式:C22 H28 N2 O6
SMILES:Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O)c1O
InChi:InChI=1S/C22H28N2O6/c25-17-11-7-9-15(19(17)27)21(29)23-13-5-3-1-2-4-6-14-24-22(30)16-10-8-12-18(26)20(16)28/h7-12,25-28H,1-6,13-14H2,(H,23,29)(H,24,30)
定義日:2015-08-19
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:N-[8-[[2,3-bis(oxidanyl)phenyl]carbonylamino]octyl]-2,3-bis(oxidanyl)benzamide
4N3
4N3
表記:N-octanoyl-D-valine
組成式:C13 H25 N O3
SMILES:N(C(C(C)C)C(=O)O)C(=O)CCCCCCC
InChi:InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1
定義日:2016-05-23
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:N-octanoyl-D-valine
4N7
4N7
表記:1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline
組成式:C21 H21 N O3
SMILES:N1(C(C(O)=O)CCC1)/C(=CC(=O)c2ccc(cc2)C)c3ccccc3
InChi:InChI=1S/C21H21NO3/c1-15-9-11-17(12-10-15)20(23)14-19(16-6-3-2-4-7-16)22-13-5-8-18(22)21(24)25/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,24,25)/b19-14-/t18-/m0/s1
定義日:2015-04-20
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline
4N8
4N8
表記:1-[(furan-2-ylmethyl)carbamothioyl]-L-proline
組成式:C11 H14 N2 O3 S
SMILES:C(C1N(CCC1)C(=S)NCc2occc2)(=O)O
InChi:InChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)/t9-/m0/s1
定義日:2015-04-20
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:1-[(furan-2-ylmethyl)carbamothioyl]-L-proline

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