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KWD
KWD
Name:2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
Formula:C12 H7 Cl2 N3 O S
SMILES:Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
InChi:InChI=1S/C12H7Cl2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)
Definition date:2019-01-18
Last modified:2019-03-08
Release date:2019-03-13
Identifier:2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
HHM
HHM
Name:N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
Formula:C18 H15 Cl2 N3 O
SMILES:c3(cc(CNC(c1cc(ccc1)Cn2ccnc2)=O)cc(c3)Cl)Cl
InChi:InChI=1S/C18H15Cl2N3O/c19-16-7-14(8-17(20)9-16)10-22-18(24)15-3-1-2-13(6-15)11-23-5-4-21-12-23/h1-9,12H,10-11H2,(H,22,24)
Definition date:2018-07-02
Last modified:2019-03-08
Release date:2019-03-13
Identifier:N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
KWP
KWP
Name:~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
Formula:C17 H16 Cl2 N4 O2
SMILES:OCC[CH]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C17H16Cl2N4O2/c18-14-2-1-13(9-15(14)19)23-10-12(5-8-24)16(22-23)21-17(25)11-3-6-20-7-4-11/h1-4,6-7,9,12,24H,5,8,10H2,(H,21,22,25)/t12-/m0/s1
Definition date:2019-01-22
Last modified:2019-03-08
Release date:2019-03-13
Identifier:~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
HLJ
HLJ
Name:N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
Formula:C25 H22 Cl2 F N5 O
SMILES:N(Cc1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3C(=N)N(C)C=C3)c4
InChi:InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+
Definition date:2018-07-11
Last modified:2019-03-08
Release date:2019-03-13
Identifier:N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
HLM
HLM
Name:N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
Formula:C19 H21 Cl N4 O
SMILES:c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=NCCN3
InChi:InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)/t13-/m0/s1
Definition date:2018-07-11
Last modified:2019-03-08
Release date:2019-03-13
Identifier:N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
HLP
HLP
Name:5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
Formula:C9 H8 N2 O3
SMILES:n1(cncc1)Cc2ccc(C(=O)O)o2
InChi:InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
Definition date:2018-07-11
Last modified:2019-03-08
Release date:2019-03-13
Identifier:5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
HLS
HLS
Name:3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
Formula:C20 H23 F N4 O3
SMILES:N(C(=O)c1cc(c(F)cc1)CNC2=NCCN2)Cc3cc(cc(c3)OC)OC
InChi:InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
Definition date:2018-07-11
Last modified:2019-03-08
Release date:2019-03-13
Identifier:3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
HV4
HV4
Name:(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C13 H9 N O2 S2
SMILES:C(#C)COc1ccc(cc1)C=C2/SC(=S)NC2=O
InChi:InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-
Definition date:2018-07-23
Last modified:2019-03-08
Release date:2019-03-13
Identifier:(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
9X0
9X0
Name:N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide
Formula:C17 H19 N O3
SMILES:c13c(cccc1)C(=O)C=C(C(NCC2CCCCC2)=O)O3
InChi:InChI=1S/C17H19NO3/c19-14-10-16(21-15-9-5-4-8-13(14)15)17(20)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,18,20)
Definition date:2018-08-22
Last modified:2019-03-08
Release date:2019-03-13
Identifier:N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide
9Y5
9Y5
Name:1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
Formula:C16 H12 Cl N3 O2 S
SMILES:Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34
InChi:InChI=1S/C16H12ClN3O2S/c1-10-15-16(20(18-10)12-6-4-5-11(17)9-12)13-7-2-3-8-14(13)23(21,22)19-15/h2-9,19H,1H3
Definition date:2017-07-31
Last modified:2019-03-08
Release date:2019-03-13
Identifier:1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
9Y8
9Y8
Name:3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
Formula:C16 H12 F N3 O2 S
SMILES:CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=O)=O
InChi:InChI=1S/C16H12FN3O2S/c1-20-16-14(10-6-8-11(17)9-7-10)18-19-15(16)12-4-2-3-5-13(12)23(20,21)22/h2-9H,1H3,(H,18,19)
Definition date:2017-07-31
Last modified:2019-03-08
Release date:2019-03-13
Identifier:3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
A7R
A7R
Name:[[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C20 H28 N5 O15 P2
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O
InChi:InChI=1S/C20H27N5O15P2/c21-12-3-5-25(20(31)23-12)19-16(29)14(27)11(39-19)8-37-42(34,35)40-41(32,33)36-7-10-13(26)15(28)18(38-10)24-4-1-2-9(6-24)17(22)30/h1-6,10-11,13-16,18-19,26-29H,7-8H2,(H5-,21,22,23,30,31,32,33,34,35)/p+1/t10-,11-,13+,14+,15+,16+,18-,19-/m0/s1
Definition date:2018-10-12
Last modified:2019-03-08
Release date:2019-03-13
Identifier:[[(2~{S},3~{S},4~{R},5~{S})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
96S
96S
Name:1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
Formula:C20 H19 Cl2 N5 O2
SMILES:Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)C=3)CC)ccc(c4)OC
InChi:InChI=1S/C20H19Cl2N5O2/c1-3-27-13(8-12-4-5-14(29-2)9-15(12)21)10-26(20(27)28)11-18-23-16-6-7-17(22)24-19(16)25-18/h4-7,9-10H,3,8,11H2,1-2H3,(H,23,24,25)
Definition date:2017-04-04
Last modified:2019-03-08
Release date:2019-03-13
Identifier:1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
9CO
9CO
Name:[CoBr(appy)-Biot]Br
Formula:C39 H40 Co N8 O4 S
SMILES:O.[Co].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7
InChi:InChI=1S/C39H40N8O3S.Co.H2O/c48-36(20-2-1-16-32-37-31(26-51-32)46-38(49)47-37)43-24-11-25-50-39(33-17-5-8-23-42-33,34-18-9-14-29(44-34)27-12-3-6-21-40-27)35-19-10-15-30(45-35)28-13-4-7-22-41-28
Definition date:2018-02-21
Last modified:2019-03-08
Release date:2019-03-13
9F6
9F6
Name:(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one
Formula:C14 H11 N O2
SMILES:Oc1ccccc1C(=O)[C@H]=[C@H]c2cnccc2
InChi:InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+
Definition date:2018-03-14
Last modified:2019-03-08
Release date:2019-03-13
Identifier:(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one
9KF
9KF
Name:ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
Formula:C18 H18 O3
SMILES:CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
InChi:InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1
Definition date:2018-05-21
Last modified:2019-03-08
Release date:2019-03-13
Identifier:ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
BG0
BG0
Name:(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile
Formula:C18 H17 Br N4 O3
SMILES:COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br
InChi:InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1
Definition date:2019-01-31
Last modified:2019-03-08
Release date:2019-03-13
Identifier:(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile
93O
93O
Name:2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Formula:C27 H26 N2 O7
SMILES:c1(nc(c(c(c1C(=O)OCCOC)c2cc(ccc2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C)C
InChi:InChI=1S/C27H26N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17H,14-16H2,1-3H3/b11-8+
Definition date:2017-12-11
Last modified:2019-03-08
Release date:2019-03-13
Identifier:2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
93R
93R
Name:ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
Formula:C18 H17 Cl2 N O4
SMILES:O=C(c1c(nc(c(C(=O)OC)c1c2cccc(c2Cl)Cl)C)C)OCC
InChi:InChI=1S/C18H17Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8H,5H2,1-4H3
Definition date:2017-12-11
Last modified:2019-03-08
Release date:2019-03-13
Identifier:ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
93U
93U
Name:2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Formula:C26 H27 N3 O6
SMILES:c2(C)c(C(=O)OC)c(c1cc(ccc1)[N+](=O)[O-])c(c(n2)C)C(OCCN(C)Cc3ccccc3)=O
InChi:InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3
Definition date:2017-12-11
Last modified:2019-03-08
Release date:2019-03-13
Identifier:2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
C9Z
C9Z
Name:(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
Formula:C35 H34 F N5 O5
SMILES:COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
InChi:InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m0/s1
Definition date:2017-11-23
Last modified:2019-03-08
Release date:2019-03-13
Identifier:(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
CG5
CG5
Name:(9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
Formula:C35 H34 F N5 O5
SMILES:COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
InChi:InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m1/s1
Definition date:2017-11-25
Last modified:2019-03-08
Release date:2019-03-13
Identifier:(9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
DU8
DU8
Name:3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
Formula:C13 H16 N8 O5 S
SMILES:Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12
InChi:InChI=1S/C13H16N8O5S/c14-10-7-11(17-4-16-10)21(13(19-7)27-2-1-6(22)23)12-9(25)8(24)5(26-12)3-18-20-15/h4-5,8-9,12,24-25H,1-3H2,(H,22,23)(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
Definition date:2018-01-30
Last modified:2019-03-08
Release date:2019-03-13
Identifier:3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
DVZ
DVZ
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
Formula:C12 H15 N8 O5 S
SMILES:Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(O)=O)nc12
InChi:InChI=1S/C12H14N8O5S/c13-9-6-10(16-3-15-9)20(12(18-6)26-2-5(21)22)11-8(24)7(23)4(25-11)1-17-19-14/h3-4,7-8,11,14,23-24H,1-2H2,(H2-,13,15,16,21,22)/p+1/t4-,7-,8-,11-/m1/s1
Definition date:2018-02-02
Last modified:2019-03-08
Release date:2019-03-13
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
DY5
DY5
Name:(2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
Formula:C11 H8 F3 N O4
SMILES:Cc1ccc2O[CH](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F
InChi:InChI=1S/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1
Definition date:2018-02-05
Last modified:2019-03-08
Release date:2019-03-13
Identifier:(2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one

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數據於2024-07-31公開中

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