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D4X
D4X
Name:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
Formula: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
Definition date:2019-07-03
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
D5F
D5F
Name:3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
Formula: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
Definition date:2019-07-03
Last modified:2020-04-03
Release date:2020-04-08
Identifier:3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
D5O
D5O
Name:3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
Formula: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
Definition date:2019-07-03
Last modified:2020-04-03
Release date:2020-04-08
Identifier:3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
KW8
KW8
Name:(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:C13 H16 N2
SMILES:CC[CH]1NCCc2c1[nH]c3ccccc23
InChi:InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3/t11-/m0/s1
Definition date:2019-07-02
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
KWH
KWH
Name:(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula: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
Definition date:2019-07-02
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
KWK
KWK
Name:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
Formula: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
Definition date:2019-07-02
Last modified:2020-04-03
Release date:2020-04-08
Identifier:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
KWQ
KWQ
Name:(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula: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
Definition date:2019-07-02
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
N8W
N8W
Name:~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
Formula:C9 H14 N2 O5
SMILES:CC(=O)N[CH]1CN2[CH](COC2=O)[CH](O)[CH]1O
InChi:InChI=1S/C9H14N2O5/c1-4(12)10-5-2-11-6(3-16-9(11)15)8(14)7(5)13/h5-8,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1
Definition date:2019-11-15
Last modified:2020-04-03
Release date:2020-04-08
Identifier:~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
OQH
OQH
Name:~{N}-ethyl-4-oxidanylidene-4-phenyl-butanamide
Formula:C12 H15 N O2
SMILES:CCNC(=O)CCC(=O)c1ccccc1
InChi:InChI=1S/C12H15NO2/c1-2-13-12(15)9-8-11(14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)
Definition date:2020-03-30
Last modified:2020-04-03
Release date:2020-04-08
Identifier:~{N}-ethyl-4-oxidanylidene-4-phenyl-butanamide
LKK
LKK
Name:3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid
Formula:C16 H21 Br N4 O4 S
SMILES:CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
InChi:InChI=1S/C16H21BrN4O4S/c1-3-16(4-2,26(23,24)25)15(22)18-9-14-11-21(20-19-14)10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,22)(H,23,24,25)
Definition date:2019-08-21
Last modified:2020-04-03
Release date:2020-04-08
Identifier:3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid
LOY
LOY
Name: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
Formula: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
Definition date:2019-03-07
Last modified:2020-04-03
Release date:2020-04-08
Identifier: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
EVC
EVC
Name:N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
Formula: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)
Definition date:2020-02-05
Last modified:2020-04-03
Release date:2020-04-08
Identifier:~{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
Name: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
Formula: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)
Definition date:2020-02-05
Last modified:2020-04-03
Release date:2020-04-08
Identifier:~{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
Name: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
Formula: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)
Definition date:2020-02-05
Last modified:2020-04-03
Release date:2020-04-08
Identifier: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
HVZ
HVZ
Name:~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide
Formula: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)
Definition date:2018-12-21
Last modified:2020-04-03
Release date:2020-04-08
Identifier:~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide
QPV
QPV
Name:3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
Formula:C21 H23 Cl N2 O2
SMILES:C(C3(c1ccc(cc1)NC(c2cccc(c2)Cl)=O)CCC3)(NCCC)=O
InChi:InChI=1S/C21H23ClN2O2/c1-2-13-23-20(26)21(11-4-12-21)16-7-9-18(10-8-16)24-19(25)15-5-3-6-17(22)14-15/h3,5-10,14H,2,4,11-13H2,1H3,(H,23,26)(H,24,25)
Definition date:2019-12-06
Last modified:2020-04-03
Release date:2020-04-08
Identifier:3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
R1V
R1V
Name:N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
Formula:C15 H25 N O4
SMILES:CC(C)=[C@H]CCC(C)=[C@H]CNC(C(O)=O)CCC(=O)O
InChi:InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+/t13-/m0/s1
Definition date:2020-01-23
Last modified:2020-04-03
Release date:2020-04-08
Identifier:N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
OKZ
OKZ
Name:4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide
Formula: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
Definition date:2020-03-19
Last modified:2020-04-03
Release date:2020-04-08
Identifier:4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide
OL8
OL8
Name:~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide
Formula: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)
Definition date:2020-03-19
Last modified:2020-04-03
Release date:2020-04-08
Identifier:~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide
R4S
R4S
Name:N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
Formula:C18 H22 F N7 O2
SMILES:n1cc(cn1CCO)Nc2ncc(c(n2)N3CC4C(C3)(C4)NC(C5CC5)=O)F
InChi:InChI=1S/C18H22FN7O2/c19-14-7-20-17(22-13-6-21-26(9-13)3-4-27)23-15(14)25-8-12-5-18(12,10-25)24-16(28)11-1-2-11/h6-7,9,11-12,27H,1-5,8,10H2,(H,24,28)(H,20,22,23)/t12-,18-/m1/s1
Definition date:2020-01-30
Last modified:2020-04-03
Release date:2020-04-08
Identifier:N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
R4V
R4V
Name:(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
Formula:C18 H20 F3 N7 O
SMILES:n1c(ncc(c1N3CC2C(C2C)(C3)NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C
InChi:InChI=1S/C18H20F3N7O/c1-9-12-7-28(8-17(9,12)26-15(29)11-3-18(11,20)21)14-13(19)5-22-16(25-14)24-10-4-23-27(2)6-10/h4-6,9,11-12H,3,7-8H2,1-2H3,(H,26,29)(H,22,24,25)/t9-,11+,12+,17+/m1/s1
Definition date:2020-01-30
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
R4Y
R4Y
Name:(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
Formula:C19 H21 F N8 O2
SMILES:N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O
InChi:InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1
Definition date:2020-01-30
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
R5D
R5D
Name:(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
Formula:C19 H21 F N8 O2
SMILES:N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C5)C#N)=O
InChi:InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12+,14+,19+/m0/s1
Definition date:2020-01-30
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
R7V
R7V
Name:(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
Formula:C30 H29 F8 N O5 S
SMILES:c1c(cc2c(c1)C3(C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F
InChi:InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
Definition date:2020-02-06
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
RGD
RGD
Name:cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone
Formula:C14 H23 N O4
SMILES:C2(OC1(CCO)CN(CC1C2)C(C3CCC3)=O)CO
InChi:InChI=1S/C14H23NO4/c16-5-4-14-9-15(13(18)10-2-1-3-10)7-11(14)6-12(8-17)19-14/h10-12,16-17H,1-9H2/t11-,12-,14+/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone

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數據於2024-07-17公開中

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