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Q5D
Q5D
表記:4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
組成式:C16 H14 N2 O S
SMILES:c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
InChi:InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2
定義日:2019-09-23
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
Q5G
Q5G
表記:3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
組成式:C14 H16 N2 O5 S
SMILES:C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O
InChi:InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1
定義日:2019-09-23
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
Q5M
Q5M
表記:4-(naphthalen-1-yl)-4-oxobutanoic acid
組成式:C14 H12 O3
SMILES:c1(C(CCC(O)=O)=O)cccc2c1cccc2
InChi:InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)
定義日:2019-09-23
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-(naphthalen-1-yl)-4-oxobutanoic acid
D8C
D8C
表記:N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
組成式:C26 H29 Cl N4 O5 S
SMILES:CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C
InChi:InChI=1S/C26H29ClN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3
定義日:2019-07-17
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide
G3J
G3J
表記:1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
組成式:C21 H21 Cl N4 O
SMILES:n1nccc1c3cc4C(Nc2c(cccc2)Cl)CC(C)N(C(C)=O)c4cc3
InChi:InChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
定義日:2018-05-03
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
G7V
G7V
表記:4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
組成式:C22 H21 N5 O
SMILES:c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4
InChi:InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1
定義日:2018-05-14
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
DN9
DN9
表記:(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
組成式:C16 H24 N3 O11 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C](O)(CC(O)=O)C(O)=O)c1O
InChi:InChI=1S/C16H24N3O11P/c1-9-14(23)11(10(6-19-9)8-30-31(27,28)29)7-17-2-3-18-12(20)4-16(26,15(24)25)5-13(21)22/h6,17,23,26H,2-5,7-8H2,1H3,(H,18,20)(H,21,22)(H,24,25)(H2,27,28,29)/t16-/m0/s1
定義日:2019-08-16
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
YF7
YF7
表記:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
組成式:C21 H18 Cl F N3 O3 P S
SMILES:c1c(Cl)c(C)ccc1c2sc3c(c2)c(ncn3)NC(Cc4cccc(c4)F)P(O)(O)=O
InChi:InChI=1S/C21H18ClFN3O3PS/c1-12-5-6-14(9-17(12)22)18-10-16-20(24-11-25-21(16)31-18)26-19(30(27,28)29)8-13-3-2-4-15(23)7-13/h2-7,9-11,19H,8H2,1H3,(H,24,25,26)(H2,27,28,29)/t19-/m0/s1
定義日:2018-11-29
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
JWK
JWK
表記:2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
組成式:C16 H15 F N4 O
SMILES:CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3
InChi:InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20)
定義日:2019-04-05
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
U5F
U5F
表記:5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
組成式:C9 H17 N2 O21 P5
SMILES:C1(OC(C(C1O)O)COP(=O)(O)OP(=O)(O)OP(O)(=O)OP(OP(=O)(O)O)(O)=O)N2C(NC(=O)C=C2)=O
InChi:InChI=1S/C9H17N2O21P5/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(28-8)3-27-34(19,20)30-36(23,24)32-37(25,26)31-35(21,22)29-33(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2019-07-22
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
XCI
XCI
表記:[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
組成式:C10 H15 N2 O6 P Se
SMILES:CC1=CN([CH]2C[CH](O)[CH](C[Se]P(O)O)O2)C(=O)NC1=O
InChi:InChI=1S/C10H15N2O6PSe/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-20-19(16)17/h3,6-8,13,16-17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
定義日:2019-07-05
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
K4Y
K4Y
表記:4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
組成式:C11 H12 N4 O3 S
SMILES:COc2ncnc(NS(c1ccc(cc1)N)(=O)=O)c2
InChi:InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
定義日:2018-10-30
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
K7A
K7A
表記:5-hydroxypyrazine-2,3-dicarboxylic acid
組成式:C6 H4 N2 O5
SMILES:c1(c(C(O)=O)ncc(n1)O)C(O)=O
InChi:InChI=1S/C6H4N2O5/c9-2-1-7-3(5(10)11)4(8-2)6(12)13/h1H,(H,8,9)(H,10,11)(H,12,13)
定義日:2018-11-05
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:5-hydroxypyrazine-2,3-dicarboxylic acid
K7D
K7D
表記:4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
組成式:C16 H11 N O3
SMILES:c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3
InChi:InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20)
定義日:2018-11-05
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
KF7
KF7
表記:[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
組成式:C21 H20 N3 O3 P S
SMILES:OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O
InChi:InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1
定義日:2018-11-29
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
KFA
KFA
表記:[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
組成式:C21 H20 N3 O3 P S
SMILES:c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O
InChi:InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1
定義日:2018-11-29
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
KWN
KWN
表記:(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
組成式:C21 H21 F3 N4 O2
SMILES:C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O
InChi:InChI=1S/C21H21F3N4O2/c1-9-3-4-10(2)17(16(9)21(29)30)27-20-15(24)8-26-19(28-20)13-7-25-18-12(13)5-11(22)6-14(18)23/h5-10,16-17,25H,3-4H2,1-2H3,(H,29,30)(H,26,27,28)/t9-,10+,16+,17+/m1/s1
定義日:2019-07-02
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
L6P
L6P
表記:1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid
組成式:C19 H22 N2 O3
SMILES:c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3
InChi:InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)
定義日:2019-02-07
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid
L8S
L8S
表記:9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
組成式:C10 H15 N4 O14 P3 S
SMILES:N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O
InChi:InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1
定義日:2019-02-14
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
LD9
LD9
表記:[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
組成式:C16 H13 N O3
SMILES:C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O
InChi:InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19)
定義日:2019-07-02
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
M2V
M2V
表記:[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
組成式:C21 H19 Cl N3 O3 P S
SMILES:c3(c2c(sc(c1cc(Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc4
InChi:InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
定義日:2019-03-19
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
M2Y
M2Y
表記:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
組成式:C21 H19 Cl N3 O3 P S
SMILES:c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC(Cc4ccccc4)P(O)(O)=O
InChi:InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m0/s1
定義日:2019-03-19
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
M7N
M7N
表記:~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
組成式:C21 H30 N6 O
SMILES:CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1
InChi:InChI=1S/C21H30N6O/c1-3-25(4-2)17-19-8-6-18(7-9-19)16-24-21(28)27-14-12-26(13-15-27)20-22-10-5-11-23-20/h5-11H,3-4,12-17H2,1-2H3,(H,24,28)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
M7T
M7T
表記:~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
組成式:C22 H28 N4 O2 S
SMILES:O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
InChi:InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
M7W
M7W
表記:4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide
組成式:C20 H24 N4 O3
SMILES:COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1
InChi:InChI=1S/C20H24N4O3/c1-15(25)17-4-6-18(7-5-17)23-9-11-24(12-10-23)20(26)22-14-16-3-8-19(27-2)21-13-16/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)
定義日:2019-10-04
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide

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件を2024-10-09に公開中

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