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TGH
TGH
表記:6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan
組成式:C13 H15 N3 O6
SMILES:NC(C(=O)O)Cc1cnc2c1ccc(c2O)NC(C(=O)O)O
InChi:InChI=1S/C13H15N3O6/c14-7(12(19)20)3-5-4-15-9-6(5)1-2-8(10(9)17)16-11(18)13(21)22/h1-2,4,7,11,15-18H,3,14H2,(H,19,20)(H,21,22)/t7-,11-/m0/s1
定義日:2020-01-29
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan
KWH
KWH
表記:(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
組成式:C14 H18 N2
SMILES:CCC[CH]1NCCc2c1[nH]c3ccccc23
InChi:InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1
定義日:2019-07-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
KWK
KWK
表記:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
組成式:C15 H22 N2
SMILES:CC(C)CCNCCc1c[nH]c2ccccc12
InChi:InChI=1S/C15H22N2/c1-12(2)7-9-16-10-8-13-11-17-15-6-4-3-5-14(13)15/h3-6,11-12,16-17H,7-10H2,1-2H3
定義日:2019-07-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
KWQ
KWQ
表記:(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
組成式:C15 H20 N2
SMILES:CC(C)C[CH]1NCCc2c1[nH]c3ccccc23
InChi:InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1
定義日:2019-07-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
LOY
LOY
表記:5'-deoxy-5'-[({(2R)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2R)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine
組成式:C27 H44 N9 O11 P S2
SMILES:N1C(CCC1)C(CS(=O)(=O)NCC4OC(n2cnc3c2ncnc3N)C(O)C4O)SCCNC(CCNC(C(C(COP(=O)=O)(C)C)O)=O)=O
InChi:InChI=1S/C27H44N9O11PS2/c1-27(2,12-46-48(42)43)22(40)25(41)31-7-5-18(37)30-8-9-49-17(15-4-3-6-29-15)11-50(44,45)35-10-16-20(38)21(39)26(47-16)36-14-34-19-23(28)32-13-33-24(19)36/h13-17,20-22,26,29,35,38-40H,3-12H2,1-2H3,(H,30,37)(H,31,41)(H2,28,32,33)/t15-,16-,17+,20-,21-,22+,26-/m1/s1
定義日:2019-03-07
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:5'-deoxy-5'-[({(2R)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2R)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine
OKZ
OKZ
表記:4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide
組成式:C13 H14 N2 O4 S
SMILES:CCCN[S](=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O
InChi:InChI=1S/C13H14N2O4S/c1-2-9-14-20(18,19)11-5-3-10(4-6-11)15-12(16)7-8-13(15)17/h3-8,14H,2,9H2,1H3
定義日:2020-03-19
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide
OL8
OL8
表記:~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide
組成式:C15 H10 N2 O4
SMILES:O=C(Nc1cccc(c1)N2C(=O)C=CC2=O)c3occc3
InChi:InChI=1S/C15H10N2O4/c18-13-6-7-14(19)17(13)11-4-1-3-10(9-11)16-15(20)12-5-2-8-21-12/h1-9H,(H,16,20)
定義日:2020-03-19
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide
HVZ
HVZ
表記:~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide
組成式:C14 H17 Cl N4 O3 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)[SH](=O)=O
InChi:InChI=1S/C14H17ClN4O3S/c1-14(2,23(21)22)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9,23H,7-8H2,1-2H3,(H,16,20)
定義日:2018-12-21
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide
J02
J02
表記:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
組成式:C14 H17 N5 O6 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
定義日:2019-01-08
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
96H
96H
表記:Triisopropanolamine
組成式:C9 H21 N O3
SMILES:C[CH](O)CN(C[CH](C)O)C[CH](C)O
InChi:InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
定義日:2017-04-25
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(2~{S})-1-[bis[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
C1U
C1U
表記:2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
組成式:C18 H26 O6
SMILES:C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1
定義日:2019-04-05
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
C3L
C3L
表記:2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
組成式:C18 H26 O6
SMILES:C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1
定義日:2019-04-05
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
22D
22D
表記:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
組成式:C14 H12 N6 O3
SMILES:O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
InChi:InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
定義日:2013-08-22
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
CV5
CV5
表記:(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
組成式:C30 H32 N4 O5
SMILES:COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1
定義日:2017-12-06
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
D4O
D4O
表記:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
組成式:C17 H22 O4
SMILES:C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
定義日:2019-06-27
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
D4U
D4U
表記:(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
組成式:C16 H20 O4
SMILES:Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
InChi:InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
定義日:2019-06-28
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
D4X
D4X
表記:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
組成式:C17 H23 N O3
SMILES:C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2
InChi:InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1
定義日:2019-07-03
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
EVC
EVC
表記:N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
組成式:C28 H39 N9 O4 S
SMILES:CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2
InChi:InChI=1S/C28H39N9O4S/c1-3-31-42(38,39)26-7-5-4-6-23(26)33-28-30-21-29-27(34-28)32-22-8-9-24(37-12-10-35(2)11-13-37)25(20-22)41-19-16-36-14-17-40-18-15-36/h4-9,20-21,31H,3,10-19H2,1-2H3,(H2,29,30,32,33,34)
定義日:2020-02-05
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:~{N}-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
EVL
EVL
表記:N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
組成式:C28 H39 N9 O3 S
SMILES:CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
InChi:InChI=1S/C28H39N9O3S/c1-4-31-41(38,39)26-8-6-5-7-23(26)33-28-30-20-29-27(34-28)32-21-9-10-24(25(19-21)40-3)37-13-11-22(12-14-37)36-17-15-35(2)16-18-36/h5-10,19-20,22,31H,4,11-18H2,1-3H3,(H2,29,30,32,33,34)
定義日:2020-02-05
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:~{N}-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
EVR
EVR
表記:2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide
組成式:C39 H52 N8 O5 S
SMILES:CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6
InChi:InChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44)
定義日:2020-02-05
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-ethyl-benzenesulfonamide
D5F
D5F
表記:3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
組成式:C17 H20 O4
SMILES:C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
InChi:InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1
定義日:2019-07-03
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
D5O
D5O
表記:3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
組成式:C16 H18 O4
SMILES:Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
InChi:InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2
定義日:2019-07-03
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
5U0
5U0
表記:s-farnesyl-l-cysteine methyl ester
組成式:C19 H33 N O2 S
SMILES:COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
定義日:2015-12-02
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate
RUV
RUV
表記:4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide
組成式:C11 H11 N5 O2
SMILES:N(C(C)=O)c1ccc(cc1)C(=O)Nn2cnnc2
InChi:InChI=1S/C11H11N5O2/c1-8(17)14-10-4-2-9(3-5-10)11(18)15-16-6-12-13-7-16/h2-7H,1H3,(H,14,17)(H,15,18)
定義日:2020-02-25
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide
RUY
RUY
表記:4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine
組成式:C7 H12 N4 O
SMILES:N2(c1nonc1N)CCCCC2
InChi:InChI=1S/C7H12N4O/c8-6-7(10-12-9-6)11-4-2-1-3-5-11/h1-5H2,(H2,8,9)
定義日:2020-02-25
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine

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