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7DU
7DU
Name:(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide
Formula:C29 H42 N10 O6
SMILES:C[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2
InChi:InChI=1S/C29H42N10O6/c1-17(25(42)34-14-19-5-9-21(10-6-19)38-39-22-11-7-20(15-40)8-12-22)36-28(45)24(4-3-13-33-29(31)32)37-26(43)18(2)35-27(44)23(30)16-41/h5-12,17-18,23-24,40-41H,3-4,13-16,30H2,1-2H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H4,31,32,33)/b39-38+/t17-,18-,23-,24-/m0/s1
Definition date:2016-10-12
Last modified:2017-06-23
Release date:2017-06-28
Identifier:(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide
7MB
7MB
Name:Agelastatin A
Formula:C12 H13 Br N4 O3
SMILES:CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O
InChi:InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1
Definition date:2016-11-21
Last modified:2017-06-23
Release date:2017-06-28
6CH
6CH
Name:[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate
Formula:C23 H32 N4 O3
SMILES:CCCNC(=O)OC[CH]1C[CH]2CC[N]1C[CH]2c3cc(nn3C)c4ccc(OC)cc4
InChi:InChI=1S/C23H32N4O3/c1-4-10-24-23(28)30-15-18-12-17-9-11-27(18)14-20(17)22-13-21(25-26(22)2)16-5-7-19(29-3)8-6-16/h5-8,13,17-18,20H,4,9-12,14-15H2,1-3H3,(H,24,28)/t17-,18+,20-/m0/s1
Definition date:2016-04-05
Last modified:2017-06-23
Release date:2017-06-28
Identifier:[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate
M2D
M2D
Name:Madumycin II
Formula:C26 H37 N3 O7
SMILES:CC(C)[CH]1OC(=O)[CH](C)NC(=O)c2coc(C[CH](O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n2
InChi:InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6-,9-8+,16-11+/t17-,18-,19-,20+,24-/m1/s1
Definition date:2017-06-20
Last modified:2017-06-23
Release date:2017-06-28
Identifier:(4~{R},7~{R},8~{R},9~{E},14~{Z},16~{E},18~{S},20~{S})-4,8,16-trimethyl-18,20-bis(oxidanyl)-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione
7T7
7T7
Name:N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
Formula:C21 H23 N3 O3
SMILES:N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC4CCOC4
InChi:InChI=1S/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)/t15-/m0/s1
Definition date:2016-12-05
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
7TA
7TA
Name:N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
Formula:C23 H26 N4 O2
SMILES:N(C(n2cc1c(ccnc1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)C)cc4
InChi:InChI=1S/C23H26N4O2/c1-16(2)22(28)26-11-8-18(9-12-26)17-3-5-21(6-4-17)25-23(29)27-14-19-7-10-24-13-20(19)15-27/h3-7,10,13-16,18H,8-9,11-12H2,1-2H3,(H,25,29)
Definition date:2016-12-05
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
7XS
7XS
Name:4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
Formula:C20 H25 N5 O2
SMILES:N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C)nn3C
InChi:InChI=1S/C20H25N5O2/c1-13(2)9-17-18-19(24(3)23-17)21-12-22-20(18)25-10-16(11-25)27-15-7-5-14(26-4)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
Definition date:2016-12-13
Last modified:2017-06-23
Release date:2017-06-28
Identifier:4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
7XV
7XV
Name:5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
Formula:C18 H22 N4 O2
SMILES:n12c(cncc1nnc2CC(C)C)OCCc3ccccc3OC
InChi:InChI=1S/C18H22N4O2/c1-13(2)10-16-20-21-17-11-19-12-18(22(16)17)24-9-8-14-6-4-5-7-15(14)23-3/h4-7,11-13H,8-10H2,1-3H3
Definition date:2016-12-13
Last modified:2017-06-23
Release date:2017-06-28
Identifier:5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
7Y1
7Y1
Name:3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
Formula:C20 H22 N6 O
SMILES:n12c(nnc1cncc2OCCC)c3cnn(C)c3c4ccc(cc4)CC
InChi:InChI=1S/C20H22N6O/c1-4-10-27-18-13-21-12-17-23-24-20(26(17)18)16-11-22-25(3)19(16)15-8-6-14(5-2)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3
Definition date:2016-12-13
Last modified:2017-06-23
Release date:2017-06-28
Identifier:3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
7Y4
7Y4
Name:(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
Formula:C24 H30 N8
SMILES:c1c(ccc(c1)c2c(cnn2C)c3c4c(n(C)n3)ncnc4N5CCC(C5)N(C)C)CC
InChi:InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1
Definition date:2016-12-13
Last modified:2017-06-23
Release date:2017-06-28
Identifier:(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
7ZC
7ZC
Name:1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine
Formula:C12 H16 N2 O
SMILES:COc1ccc2[nH]cc(CN(C)C)c2c1
InChi:InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3
Definition date:2017-02-23
Last modified:2017-06-23
Release date:2017-06-28
Identifier:1-(5-methoxy-1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-methanamine
87S
87S
Name:5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
Formula:C18 H15 Cl N2 O2
SMILES:c2c(c(c1cc(C(N)=O)c(n1)C)ccc2)Oc3ccc(cc3)Cl
InChi:InChI=1S/C18H15ClN2O2/c1-11-15(18(20)22)10-16(21-11)14-4-2-3-5-17(14)23-13-8-6-12(19)7-9-13/h2-10,21H,1H3,(H2,20,22)
Definition date:2017-01-11
Last modified:2017-06-23
Release date:2017-06-28
Identifier:5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
89J
89J
Name:2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
Formula:C12 H13 N3 O
SMILES:c1ccccc1C=2C(=CC(N(C)N=2)=O)NC
InChi:InChI=1S/C12H13N3O/c1-13-10-8-11(16)15(2)14-12(10)9-6-4-3-5-7-9/h3-8,13H,1-2H3
Definition date:2017-01-12
Last modified:2017-06-23
Release date:2017-06-28
Identifier:2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
91N
91N
Name:[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:C15 H16 N3 O6 P S
SMILES:O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(ccnc23)c4sccc4
InChi:InChI=1S/C15H16N3O6PS/c19-10-6-13(24-11(10)7-23-25(20,21)22)18-8-17-14-9(3-4-16-15(14)18)12-2-1-5-26-12/h1-5,8,10-11,13,19H,6-7H2,(H2,20,21,22)/t10-,11+,13+/m0/s1
Definition date:2017-03-31
Last modified:2017-06-23
Release date:2017-06-28
Identifier:[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
91R
91R
Name:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C14 H21 N2 O16 P3
SMILES:OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O
InChi:InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11-,12+,14+/m0/s1
Definition date:2017-04-22
Last modified:2017-06-23
Release date:2017-06-28
Identifier:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
91T
91T
Name:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C14 H21 N2 O16 P3
SMILES:OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O
InChi:InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1
Definition date:2017-03-31
Last modified:2017-06-23
Release date:2017-06-28
Identifier:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
92D
92D
Name:N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
Formula:C26 H30 N4 O2
SMILES:c1(ccc(cc1c3cc(N2CCOCC2)ncn3)C(Nc4cc(ccc4)C(C)(C)C)=O)C
InChi:InChI=1S/C26H30N4O2/c1-18-8-9-19(25(31)29-21-7-5-6-20(15-21)26(2,3)4)14-22(18)23-16-24(28-17-27-23)30-10-12-32-13-11-30/h5-9,14-17H,10-13H2,1-4H3,(H,29,31)
Definition date:2017-03-29
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
92J
92J
Name:N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
Formula:C28 H29 F3 N4 O4
SMILES:c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C
InChi:InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
Definition date:2017-03-29
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
9BA
9BA
Name:N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
Formula:C28 H44 N8 O5
SMILES:CN/C(NCCCC1NC(=O)C(C)(NC(=O)C(C)C)CCNC(C(NC(C(NC1=O)CC)=O)c2ccccc2)=O)=N
InChi:InChI=1S/C28H44N8O5/c1-6-19-23(38)35-21(18-11-8-7-9-12-18)25(40)31-16-14-28(4,36-22(37)17(2)3)26(41)34-20(24(39)33-19)13-10-15-32-27(29)30-5/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H3,29,30,32)/t19-,20-,21+,28+/m0/s1
Definition date:2017-04-17
Last modified:2017-06-23
Release date:2017-06-28
Identifier:N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
9BP
9BP
Name:4-amino-N-(2-methylpropanoyl)-D-isovaline
Formula:C9 H18 N2 O3
SMILES:O=C(NC(C(=O)O)(C)CCN)C(C)C
InChi:InChI=1S/C9H18N2O3/c1-6(2)7(12)11-9(3,4-5-10)8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t9-/m1/s1
Definition date:2017-04-17
Last modified:2017-06-23
Release date:2017-06-28
Identifier:4-amino-N-(2-methylpropanoyl)-D-isovaline
9F8
9F8
Name:3-(3-methylindol-1-yl)propanoic acid
Formula:C12 H13 N O2
SMILES:Cc1cn(CCC(O)=O)c2ccccc12
InChi:InChI=1S/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
Definition date:2017-05-16
Last modified:2017-06-23
Release date:2017-06-28
Identifier:3-(3-methylindol-1-yl)propanoic acid
9FH
9FH
Name:5-methyl-1-phenyl-pyrazole-4-carboxylic acid
Formula:C11 H10 N2 O2
SMILES:Cc1n(ncc1C(O)=O)c2ccccc2
InChi:InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
Definition date:2017-05-16
Last modified:2017-06-23
Release date:2017-06-28
Identifier:5-methyl-1-phenyl-pyrazole-4-carboxylic acid
9FN
9FN
Name:2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
Formula:C14 H8 Cl N O5
SMILES:OC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O
InChi:InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
Definition date:2017-05-17
Last modified:2017-06-23
Release date:2017-06-28
Identifier:2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
8HV
8HV
Name:5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
Formula:C24 H26 F N3 O3
SMILES:N(C(n2cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)(O)C)cc4
InChi:InChI=1S/C24H26FN3O3/c1-24(2,31)22(29)27-11-9-17(10-12-27)16-4-7-21(8-5-16)26-23(30)28-14-18-3-6-20(25)13-19(18)15-28/h3-8,13-15,17,31H,9-12H2,1-2H3,(H,26,30)
Definition date:2017-02-09
Last modified:2017-06-23
Release date:2017-06-28
Identifier:5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
8HW
8HW
Name:4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
Formula:C27 H25 F2 N O6
SMILES:Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3
InChi:InChI=1S/C27H25F2NO6/c1-16-18(3-2-4-21(16)17-5-6-24-26(10-17)35-8-7-34-24)15-36-25-12-22(28)19(9-23(25)29)13-30-14-20(31)11-27(32)33/h2-6,9-10,12,30H,7-8,11,13-15H2,1H3,(H,32,33)
Definition date:2017-02-07
Last modified:2017-06-23
Release date:2017-06-28
Identifier:4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid

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數據於2025-06-11公開中

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