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6T7
6T7
表記:3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid
組成式:C12 H11 N3 O3
SMILES:OC(=O)CCN1N=C(C=CC1=O)c2cccnc2
InChi:InChI=1S/C12H11N3O3/c16-11-4-3-10(9-2-1-6-13-8-9)14-15(11)7-5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)
定義日:2016-06-17
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid
E1Z
E1Z
表記:S-Trichostatin A
組成式:C17 H22 N2 O3
SMILES:C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
InChi:InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m0/s1
定義日:2016-03-18
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-N-oxidanyl-7-oxidanylidene-hepta-2,4-dienamide
EDZ
EDZ
表記:1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea
組成式:C11 H12 N4 O2 S
SMILES:c1ccc(c(c1)CCO)NC(Nc2cnns2)=O
InChi:InChI=1S/C11H12N4O2S/c16-6-5-8-3-1-2-4-9(8)13-11(17)14-10-7-12-15-18-10/h1-4,7,16H,5-6H2,(H2,13,14,17)
定義日:2016-01-22
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea
4J4
4J4
表記:S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
組成式:C18 H18 F2 N2 O3 S
SMILES:NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F
InChi:InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1
定義日:2015-09-17
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
4KT
4KT
表記:4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
組成式:C24 H24 N4 O3
SMILES:COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
InChi:InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
定義日:2015-07-23
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
4Q5
4Q5
表記:N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
組成式:C39 H67 N5 O7
SMILES:N(C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)CC)C)=O)C(C)C)C
InChi:InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
定義日:2015-05-08
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
4SF
4SF
表記:(2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid
組成式:C9 H17 N O2
SMILES:C(C(C)C)(/C=C(C(=O)O)C)NC
InChi:InChI=1S/C9H17NO2/c1-6(2)8(10-4)5-7(3)9(11)12/h5-6,8,10H,1-4H3,(H,11,12)/b7-5-/t8-/m1/s1
定義日:2015-05-21
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:(2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid
4SJ
4SJ
表記:N,beta,beta-trimethyl-L-phenylalanine
組成式:C12 H17 N O2
SMILES:c1c(cccc1)C(C)(C)C(C(O)=O)NC
InChi:InChI=1S/C12H17NO2/c1-12(2,10(13-3)11(14)15)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1
定義日:2015-05-21
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:N,beta,beta-trimethyl-L-phenylalanine
4SL
4SL
表記:N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
組成式:C27 H43 N3 O4
SMILES:c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(C(=O)O)C)C)=O)C(C)(C)C)NC
InChi:InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16-/t20-,21-,22-/m1/s1
定義日:2015-05-21
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
FDZ
FDZ
表記:1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea
組成式:C10 H7 F3 N4 O2 S
SMILES:c1cc(cc(c1)OC(F)(F)F)NC(=O)Nc2cnns2
InChi:InChI=1S/C10H7F3N4O2S/c11-10(12,13)19-7-3-1-2-6(4-7)15-9(18)16-8-5-14-17-20-8/h1-5H,(H2,15,16,18)
定義日:2016-01-18
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea
FUH
FUH
表記:[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate
組成式:C20 H33 N3 O16 P2
SMILES:C[CH](O)CC(=O)N[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O
InChi:InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)15(16(27)10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/t9-,10-,11+,12-,14-,15+,16+,17-,19-/m1/s1
定義日:2016-07-18
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate
5OG
5OG
表記:Belinostat
組成式:C15 H14 N2 O4 S
SMILES:ONC(=O)C=Cc1cccc(c1)[S](=O)(=O)Nc2ccccc2
InChi:InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
定義日:2015-10-29
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:(~{E})-~{N}-oxidanyl-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
5OK
5OK
表記:Oxamflatin
組成式:C17 H14 N2 O4 S
SMILES:ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1
InChi:InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+
定義日:2015-10-29
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:(~{E})-~{N}-oxidanyl-5-[3-(phenylsulfonylamino)phenyl]pent-2-en-4-ynamide
5X4
5X4
表記:~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
組成式:C25 H27 F3 N4 O2
SMILES:CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24
InChi:InChI=1S/C25H27F3N4O2/c1-3-21(33)31-13-5-4-11-19(15-31)32-22-16(2)8-6-12-20(22)29-24(32)30-23(34)17-9-7-10-18(14-17)25(26,27)28/h6-10,12,14,19H,3-5,11,13,15H2,1-2H3,(H,29,30,34)/t19-/m1/s1
定義日:2015-12-17
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
5XH
5XH
表記:~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
組成式:C27 H34 N6 O2
SMILES:CN(C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
InChi:InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1
定義日:2015-12-21
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
M8D
M8D
表記:5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
組成式:C22 H27 N3
SMILES:CCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N
InChi:InChI=1S/C22H27N3/c1-2-3-4-9-19-14-20-18(10-6-11-21(20)25-22(19)24)13-16-7-5-8-17(12-16)15-23/h5-8,10-12,14H,2-4,9,13,15,23H2,1H3,(H2,24,25)
定義日:2015-07-07
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
UAN
UAN
表記:9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE
組成式:C7 H9 N5 O
SMILES:CNC1=Nc2n(C)cnc2C(=O)N1
InChi:InChI=1S/C7H9N5O/c1-8-7-10-5-4(6(13)11-7)9-3-12(5)2/h3H,1-2H3,(H2,8,10,11,13)
定義日:2016-01-06
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:9-methyl-2-(methylamino)-1H-purin-6-one
H6Y
H6Y
表記:8-OXO-ADENOSINE-5'-TRIPHOSPHATE
組成式:C10 H16 N5 O14 P3
SMILES:Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12
InChi:InChI=1S/C10H16N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
定義日:2016-01-06
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:[[(2R,3S,4R,5R)-5-(6-azanyl-8-oxidanylidene-7H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
LSH
LSH
表記:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
組成式:C11 H16 N3 O10 P S
SMILES:CC1=CN([CH]2O[C]3(CO[P](O)(O)=O)C[S](=O)(=O)N[CH]2[CH]3O)C(=O)NC1=O
InChi:InChI=1S/C11H16N3O10PS/c1-5-2-14(10(17)12-8(5)16)9-6-7(15)11(24-9,3-23-25(18,19)20)4-26(21,22)13-6/h2,6-7,9,13,15H,3-4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,9-,11+/m1/s1
定義日:2015-08-05
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
LST
LST
表記:[(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
組成式:C12 H18 N3 O10 P S
SMILES:CN1[CH]2[CH](O)[C](CO[P](O)(O)=O)(C[S]1(=O)=O)O[CH]2N3C=C(C)C(=O)NC3=O
InChi:InChI=1S/C12H18N3O10PS/c1-6-3-15(11(18)13-9(6)17)10-7-8(16)12(25-10,4-24-26(19,20)21)5-27(22,23)14(7)2/h3,7-8,10,16H,4-5H2,1-2H3,(H,13,17,18)(H2,19,20,21)/t7-,8+,10-,12+/m1/s1
定義日:2015-08-07
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:[(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
1KL
1KL
表記:methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
組成式:C24 H23 N3 O4 S
SMILES:C(C(=O)OC)(C#N)=C1SCC(N1c2ccc(cc2)C(Nc3ccc(cc3)C(C)(C)C)=O)=O
InChi:InChI=1S/C24H23N3O4S/c1-24(2,3)16-7-9-17(10-8-16)26-21(29)15-5-11-18(12-6-15)27-20(28)14-32-22(27)19(13-25)23(30)31-4/h5-12H,14H2,1-4H3,(H,26,29)/b22-19-
定義日:2016-01-15
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
SI4
SI4
表記:[CuII(biot-pr-dpea)]2+
組成式:C27 H38 Cu N6 O2 S
SMILES:[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
InChi:InChI=1S/C27H38N6O2S.Cu/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22
定義日:2016-05-26
最終更新日:2016-07-15
公開日:2016-07-20
SI9
SI9
表記:[CuII(biot-bu-dpea)]2+
組成式:C28 H40 Cu N6 O2 S
SMILES:[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN(CCc3ccccn3)CCc4ccccn4
InChi:InChI=1S/C28H40N6O2S.Cu/c35-26(12-2-1-11-25-27-24(21-37-25)32-28(36)33-27)31-17-7-8-18-34(19-13-22-9-3-5-15-29-22)20-14-23-10-4-6-16-30-23
定義日:2016-05-26
最終更新日:2016-07-15
公開日:2016-07-20
VIS
VIS
表記:2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
組成式:C19 H14 Cl2 N2 O3 S
SMILES:C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3
InChi:InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
定義日:2016-06-03
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
M4D
M4D
表記:5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
組成式:C18 H27 N3
SMILES:CCCCCc1cc2c(CCCCN)cccc2nc1N
InChi:InChI=1S/C18H27N3/c1-2-3-4-9-15-13-16-14(8-5-6-12-19)10-7-11-17(16)21-18(15)20/h7,10-11,13H,2-6,8-9,12,19H2,1H3,(H2,20,21)
定義日:2015-07-07
最終更新日:2016-07-15
公開日:2016-07-20
識別子（ID）:5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine

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