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BWW
BWW
Name:4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid
Formula:C19 H14 F N O6 S
SMILES:OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O
InChi:InChI=1S/C19H14FNO6S/c20-12-4-7-17(22)16(9-12)11-2-1-3-14(8-11)28(26,27)21-13-5-6-15(19(24)25)18(23)10-13/h1-10,21-23H,(H,24,25)
Definition date:2017-10-27
Last modified:2018-11-02
Release date:2018-11-07
Identifier:4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid
BXK
BXK
Name:(2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
Formula:C12 H19 N O8
SMILES:CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1
Definition date:2017-10-27
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
DS1
DS1
Name:2-aminopyrimidin-5-ol
Formula:C4 H5 N3 O
SMILES:c1c(O)cnc(n1)N
InChi:InChI=1S/C4H5N3O/c5-4-6-1-3(8)2-7-4/h1-2,8H,(H2,5,6,7)
Definition date:2017-11-02
Last modified:2018-11-02
Release date:2018-11-07
Identifier:2-aminopyrimidin-5-ol
DS7
DS7
Name:1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
Formula:C8 H11 N O2
SMILES:Cn1c(c(C(O)=O)cc1C)C
InChi:InChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11)
Definition date:2017-11-02
Last modified:2018-11-02
Release date:2018-11-07
Identifier:1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
DTJ
DTJ
Name:4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
Formula:C33 H36 N6 O5
SMILES:CC(c5ccc(C(=O)Nc1cccc(c1CO)C2=NN(C(C(=C2)Nc3ccc(cn3)C(=O)N4CCOCC4)=O)C)cc5)(C)C
InChi:InChI=1S/C33H36N6O5/c1-33(2,3)23-11-8-21(9-12-23)30(41)36-26-7-5-6-24(25(26)20-40)27-18-28(32(43)38(4)37-27)35-29-13-10-22(19-34-29)31(42)39-14-16-44-17-15-39/h5-13,18-19,40H,14-17,20H2,1-4H3,(H,34,35)(H,36,41)
Definition date:2017-11-03
Last modified:2018-11-02
Release date:2018-11-07
Identifier:4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
DU7
DU7
Name:4-chloro-6-methylpyrimidin-2-amine
Formula:C5 H6 Cl N3
SMILES:c1(N)nc(Cl)cc(n1)C
InChi:InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)
Definition date:2017-11-06
Last modified:2018-11-02
Release date:2018-11-07
Identifier:4-chloro-6-methylpyrimidin-2-amine
DVD
DVD
Name:N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
Formula:C27 H25 N7 O3 S
SMILES:C6n5c(cc(NC4=CC(c1c(c(ccc1)NC(c3cc2c(cccc2)s3)=O)CO)=NNC4=O)n5)CN(C6)C
InChi:InChI=1S/C27H25N7O3S/c1-33-9-10-34-17(14-33)12-25(32-34)28-22-13-21(30-31-26(22)36)18-6-4-7-20(19(18)15-35)29-27(37)24-11-16-5-2-3-8-23(16)38-24/h2-8,11-13,35H,9-10,14-15H2,1H3,(H,29,37)(H,31,36)(H,28,30,32)
Definition date:2017-11-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
DVJ
DVJ
Name:N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
Formula:C28 H27 N7 O3 S
SMILES:C1CN(C)Cc2cc(nn12)NC3=CC(=NNC3=O)c4cccc(c4CCO)NC(=O)c6cc5ccccc5s6
InChi:InChI=1S/C28H27N7O3S/c1-34-10-11-35-18(16-34)14-26(33-35)29-23-15-22(31-32-27(23)37)19-6-4-7-21(20(19)9-12-36)30-28(38)25-13-17-5-2-3-8-24(17)39-25/h2-8,13-15,36H,9-12,16H2,1H3,(H,30,38)(H,32,37)(H,29,31,33)
Definition date:2017-11-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
DW4
DW4
Name:benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
Formula:C29 H41 N7 O6
SMILES:C(OCc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3cc(C2)nn3)=O)CO)=O)CC4CCCCC4
InChi:InChI=1S/C29H41N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17,20,22,24-25,37H,1,3-4,7-8,11-16,18-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1
Definition date:2017-11-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
DW7
DW7
Name:benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
Formula:C30 H43 N7 O6
SMILES:C(OCc1ccccc1)(=O)NC2Cc4cn(CCCNC(CCC(NC(C(NC2=O)CC3CCCCC3)=O)CO)=O)nn4
InChi:InChI=1S/C30H43N7O6/c38-19-23-12-13-27(39)31-14-7-15-37-18-24(35-36-37)17-26(34-30(42)43-20-22-10-5-2-6-11-22)29(41)33-25(28(40)32-23)16-21-8-3-1-4-9-21/h2,5-6,10-11,18,21,23,25-26,38H,1,3-4,7-9,12-17,19-20H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1
Definition date:2017-11-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
DXM
DXM
Name:N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Formula:C25 H24 F2 N6 O2 S
SMILES:C1=C(C(=O)N(C)N=C1c2ccc(c(c2F)NC(=O)c3cc4c(s3)CCCC4)F)Nc5nn(C)c(c5)C
InChi:InChI=1S/C25H24F2N6O2S/c1-13-10-21(31-32(13)2)28-18-12-17(30-33(3)25(18)35)15-8-9-16(26)23(22(15)27)29-24(34)20-11-14-6-4-5-7-19(14)36-20/h8-12H,4-7H2,1-3H3,(H,28,31)(H,29,34)
Definition date:2017-11-10
Last modified:2018-11-02
Release date:2018-11-07
Identifier:N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
DY4
DY4
Name:N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Formula:C24 H22 F2 N6 O2 S
SMILES:C=4C(c3c(c(NC(c2cc1c(CCCC1)s2)=O)c(F)cc3)F)=NNC(C=4Nc5nn(C)c(c5)C)=O
InChi:InChI=1S/C24H22F2N6O2S/c1-12-9-20(31-32(12)2)27-17-11-16(29-30-23(17)33)14-7-8-15(25)22(21(14)26)28-24(34)19-10-13-5-3-4-6-18(13)35-19/h7-11H,3-6H2,1-2H3,(H,28,34)(H,30,33)(H,27,29,31)
Definition date:2017-11-13
Last modified:2018-11-02
Release date:2018-11-07
Identifier:N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
F0Q
F0Q
Name:1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
Formula:C23 H27 Br N8 O2
SMILES:Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[CH]3c4ccccc4Br)n1
InChi:InChI=1S/C23H27BrN8O2/c1-30-28-21(27-29-30)15-31(14-16-8-10-17(25)11-9-16)23(34)26-13-22(33)32-12-4-7-20(32)18-5-2-3-6-19(18)24/h2-3,5-6,8-11,20H,4,7,12-15,25H2,1H3,(H,26,34)/t20-/m1/s1
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
F0T
F0T
Name:ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate
Formula:C16 H23 N3 O3
SMILES:CCOC(=O)CNC(=O)N(CC1CC1)Cc2ccc(N)cc2
InChi:InChI=1S/C16H23N3O3/c1-2-22-15(20)9-18-16(21)19(10-12-3-4-12)11-13-5-7-14(17)8-6-13/h5-8,12H,2-4,9-11,17H2,1H3,(H,18,21)
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate
F0W
F0W
Name:ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
Formula:C15 H21 N7 O3
SMILES:CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2
InChi:InChI=1S/C15H21N7O3/c1-3-25-14(23)8-17-15(24)22(10-13-18-20-21(2)19-13)9-11-4-6-12(16)7-5-11/h4-7H,3,8-10,16H2,1-2H3,(H,17,24)
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
F1E
F1E
Name:ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
Formula:C16 H22 N6 O3
SMILES:CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2
InChi:InChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24)
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
F1Q
F1Q
Name:ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate
Formula:C14 H19 N7 O3
SMILES:CCOC(=O)CNC(=O)N(Cc1[nH]nnn1)Cc2ccc(N)cc2
InChi:InChI=1S/C14H19N7O3/c1-2-24-13(22)7-16-14(23)21(9-12-17-19-20-18-12)8-10-3-5-11(15)6-4-10/h3-6H,2,7-9,15H2,1H3,(H,16,23)(H,17,18,19,20)
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate
F1Z
F1Z
Name:ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate
Formula:C15 H19 N3 O3
SMILES:CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1
InChi:InChI=1S/C15H19N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h1,5-8H,4,9-11,16H2,2H3,(H,17,20)
Definition date:2018-05-17
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate
F3Q
F3Q
Name:~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
Formula:C43 H42 N4 O6
SMILES:Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[CH]6CN8CCOCC8)c9ccccc9
InChi:InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
Definition date:2018-05-24
Last modified:2018-11-02
Release date:2018-11-07
Identifier:~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
FGY
FGY
Name:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
Formula:C27 H35 N5 O6
SMILES:C(C(NC(C(CC(=O)NCC(C)(C)C)NC(c1ccc(C(=O)NO)cc1)=O)=O)C)(NCc2ccccc2)=O
InChi:InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
Definition date:2018-03-30
Last modified:2018-11-02
Release date:2018-11-07
Identifier:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
DJP
DJP
Name:5-fluoropyrimidin-2-ol
Formula:C4 H3 F N2 O
SMILES:c1nc(O)ncc1F
InChi:InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
Definition date:2017-10-27
Last modified:2018-11-02
Release date:2018-11-07
Identifier:5-fluoropyrimidin-2-ol
FPZ
FPZ
Name:triphenylphosphane
Formula:C18 H15 P
SMILES:c1cccc(c1)P(c2ccccc2)c3ccccc3
InChi:InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
Definition date:2017-11-10
Last modified:2018-11-02
Release date:2018-11-07
Identifier:triphenylphosphane
FT8
FT8
Name:Omapatrilat
Formula:C19 H24 N2 O4 S2
SMILES:OC(=O)[CH]1CCC[CH]2SCC[CH](NC(=O)[CH](S)Cc3ccccc3)C(=O)N12
InChi:InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
Definition date:2018-07-25
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(4~{S},7~{S},10~{a}~{S})-5-oxidanylidene-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
FY5
FY5
Name:estrone 3-sulfate
Formula:C18 H22 O5 S
SMILES:C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)ccc34)[CH]1CCC2=O
InChi:InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m0/s1
Definition date:2018-08-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:[(8~{S},9~{R},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
G5V
G5V
Name:5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid
Formula:C7 H6 O5
SMILES:O=C(O)C1=C(OC=C(C1=O)O)C
InChi:InChI=1S/C7H6O5/c1-3-5(7(10)11)6(9)4(8)2-12-3/h2,8H,1H3,(H,10,11)
Definition date:2018-05-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid

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數據於2024-07-31公開中

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