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F4W
F4W
Name:3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid
Formula:C12 H12 N2 O3 S
SMILES:OC(=O)CCC1=Nc2sc3CCCc3c2C(=O)N1
InChi:InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
Definition date:2018-05-31
Last modified:2018-09-21
Release date:2018-09-26
Identifier:3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid
F5Q
F5Q
Name:4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
Formula:C29 H38 N4 O2 S
SMILES:CN1CCC(CCCCc2ccc(cc2)[S](=O)(=O)Nc3c(ccc4ncccc34)N5CCCC5)CC1
InChi:InChI=1S/C29H38N4O2S/c1-32-21-16-24(17-22-32)8-3-2-7-23-10-12-25(13-11-23)36(34,35)31-29-26-9-6-18-30-27(26)14-15-28(29)33-19-4-5-20-33/h6,9-15,18,24,31H,2-5,7-8,16-17,19-22H2,1H3
Definition date:2018-06-01
Last modified:2018-09-21
Release date:2018-09-26
Identifier:4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
F5Z
F5Z
Name:4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide
Formula:C29 H39 N3 O2 S
SMILES:CC(C)Cc1ccc2ncccc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
InChi:InChI=1S/C29H39N3O2S/c1-22(2)21-25-12-15-28-27(9-6-18-30-28)29(25)31-35(33,34)26-13-10-23(11-14-26)7-4-5-8-24-16-19-32(3)20-17-24/h6,9-15,18,22,24,31H,4-5,7-8,16-17,19-21H2,1-3H3
Definition date:2018-06-01
Last modified:2018-09-21
Release date:2018-09-26
Identifier:4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide
F65
F65
Name:methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
Formula:C30 H43 N3 O4 S
SMILES:COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1
InChi:InChI=1S/C30H43N3O4S/c1-32-21-17-25(18-22-32)10-6-5-9-24-11-14-27(15-12-24)38(35,36)31-28-23-26(30(34)37-2)13-16-29(28)33-19-7-3-4-8-20-33/h11-16,23,25,31H,3-10,17-22H2,1-2H3
Definition date:2018-06-01
Last modified:2018-09-21
Release date:2018-09-26
Identifier:methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
FEV
FEV
Name:(2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid
Formula:C13 H17 N2 O7 P
SMILES:OP(O)(=O)OCc1cnc(c(c1[C@H]=NC(=CCC)C(O)=O)O)C
InChi:InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-4+,15-6+
Definition date:2018-03-27
Last modified:2018-09-21
Release date:2018-09-26
Identifier:(2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid
FOY
FOY
Name:1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one
Formula:C17 H16 N2 O2
SMILES:O=C2N(Cc1ccccc1)C=C(C=C2)c3c(C)onc3C
InChi:InChI=1S/C17H16N2O2/c1-12-17(13(2)21-18-12)15-8-9-16(20)19(11-15)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
Definition date:2018-04-11
Last modified:2018-09-21
Release date:2018-09-26
Identifier:1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one
FP7
FP7
Name:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
Formula:C19 H20 N2 O3
SMILES:c3cc(CN2C=C(c1c(C)noc1C)C=CC2=O)ccc3C(C)O
InChi:InChI=1S/C19H20N2O3/c1-12-19(14(3)24-20-12)17-8-9-18(23)21(11-17)10-15-4-6-16(7-5-15)13(2)22/h4-9,11,13,22H,10H2,1-3H3/t13-/m1/s1
Definition date:2018-04-11
Last modified:2018-09-21
Release date:2018-09-26
Identifier:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
FQ8
FQ8
Name:[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] [(2~{R},3~{R},4~{S})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentoxy]phosphoryl]oxy-pentyl] hydrogen phosphate
Formula:C15 H35 O22 P3
SMILES:OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C15H35O22P3/c16-1-7(17)13(23)9(19)3-34-39(29,30)36-5-11(21)15(25)12(22)6-37-40(31,32)35-4-10(20)14(24)8(18)2-33-38(26,27)28/h7-25H,1-6H2,(H,29,30)(H,31,32)(H2,26,27,28)/t7-,8-,9+,10+,11+,12-,13-,14-,15+/m0/s1
Definition date:2018-07-23
Last modified:2018-09-21
Release date:2018-09-26
Identifier:[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] [(2~{R},3~{R},4~{S})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentoxy]phosphoryl]oxy-pentyl] hydrogen phosphate
FSZ
FSZ
Name:1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
Formula:C13 H17 F3 N4
SMILES:NC(=N)Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2
InChi:InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20)
Definition date:2018-07-25
Last modified:2018-09-21
Release date:2018-09-26
Identifier:1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
FWB
FWB
Name:3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol
Formula:C10 H12 F3 N O
SMILES:C[CH](N)Cc1cc(O)cc(c1)C(F)(F)F
InChi:InChI=1S/C10H12F3NO/c1-6(14)2-7-3-8(10(11,12)13)5-9(15)4-7/h3-6,15H,2,14H2,1H3/t6-/m0/s1
Definition date:2018-08-03
Last modified:2018-09-21
Release date:2018-09-26
Identifier:3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol
FZB
FZB
Name:3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one
Formula:C17 H22 N4 O
SMILES:CN1[CH]2CC[CH]1C[CH](C2)Nc3nccc4C=C(C)C(=O)Nc34
InChi:InChI=1S/C17H22N4O/c1-10-7-11-5-6-18-16(15(11)20-17(10)22)19-12-8-13-3-4-14(9-12)21(13)2/h5-7,12-14H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,22)/t12-,13-,14+
Definition date:2018-08-19
Last modified:2018-09-21
Release date:2018-09-26
Identifier:3-methyl-8-[[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1~{H}-1,7-naphthyridin-2-one
FZE
FZE
Name:8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Formula:C30 H37 F2 N5 O
SMILES:Cc1cncc(c1)c2cnc(N[CH]3C[CH]4CC[CH](N4)[CH]3CCC5CCC(F)(F)CC5)c6NC(=O)C(=Cc26)C
InChi:InChI=1S/C30H37F2N5O/c1-17-11-20(15-33-14-17)24-16-34-28(27-23(24)12-18(2)29(38)37-27)36-26-13-21-4-6-25(35-21)22(26)5-3-19-7-9-30(31,32)10-8-19/h11-12,14-16,19,21-22,25-26,35H,3-10,13H2,1-2H3,(H,34,36)(H,37,38)/t21-,22-,25+,26-/m1/s1
Definition date:2018-08-20
Last modified:2018-09-21
Release date:2018-09-26
Identifier:8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-1,7-naphthyridin-2-one
FZH
FZH
Name:8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one
Formula:C30 H38 N4 O3 S
SMILES:Cc1cncc(c1)c2ccc(N[CH]3C[CH]4CC[CH](N4)[CH]3CCC5CC[S](=O)(=O)CC5)c6NC(=O)C(=Cc26)C
InChi:InChI=1S/C30H38N4O3S/c1-18-13-21(17-31-16-18)23-6-8-27(29-25(23)14-19(2)30(35)34-29)33-28-15-22-4-7-26(32-22)24(28)5-3-20-9-11-38(36,37)12-10-20/h6,8,13-14,16-17,20,22,24,26,28,32-33H,3-5,7,9-12,15H2,1-2H3,(H,34,35)/t22-,24-,26+,28-/m1/s1
Definition date:2018-08-20
Last modified:2018-09-21
Release date:2018-09-26
Identifier:8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one
G8G
G8G
Name:(3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate
Formula:C12 H20 N4 O8 P2 S
SMILES:S/C(CCOP(OP(O)(O)=O)(=O)O)=C(N(C=O)Cc1c(N)nc(C)nc1)C
InChi:InChI=1S/C12H20N4O8P2S/c1-8(11(27)3-4-23-26(21,22)24-25(18,19)20)16(7-17)6-10-5-14-9(2)15-12(10)13/h5,7,27H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/b11-8-
Definition date:2018-05-14
Last modified:2018-09-21
Release date:2018-09-26
Identifier:(3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate
GDQ
GDQ
Name:(1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
Formula:C7 H13 N O3
SMILES:OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O
InChi:InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4+,5+,6-,7-/m1/s1
Definition date:2018-09-12
Last modified:2018-09-21
Release date:2018-09-26
Identifier:(1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
S0L
S0L
Name:4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
Formula:C23 H21 N7 O
SMILES:N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6
InChi:InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)
Definition date:2018-07-13
Last modified:2018-09-14
Release date:2018-09-19
Identifier:4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
S77
S77
Name:2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
Formula:C18 H19 F N6
SMILES:Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4
InChi:InChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3
Definition date:2018-04-16
Last modified:2018-09-14
Release date:2018-09-19
Identifier:2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
KK7
KK7
Name:N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
Formula:C15 H13 N5 O
SMILES:c3nc(C(Nc2cc(c1n(cnn1)C)ccc2)=O)ccc3
InChi:InChI=1S/C15H13N5O/c1-20-10-17-19-14(20)11-5-4-6-12(9-11)18-15(21)13-7-2-3-8-16-13/h2-10H,1H3,(H,18,21)
Definition date:2018-07-13
Last modified:2018-09-14
Release date:2018-09-19
Identifier:N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
KK8
KK8
Name:N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
Formula:C22 H18 N6 O
SMILES:N(c3cc(c1nncn1C2CC2)ccc3)C(c4nccc(c4)c5cnccc5)=O
InChi:InChI=1S/C22H18N6O/c29-22(20-12-15(8-10-24-20)17-4-2-9-23-13-17)26-18-5-1-3-16(11-18)21-27-25-14-28(21)19-6-7-19/h1-5,8-14,19H,6-7H2,(H,26,29)
Definition date:2018-07-13
Last modified:2018-09-14
Release date:2018-09-19
Identifier:N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
9M0
9M0
Name:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
Formula:C22 H13 F N2 O4 S
SMILES:c56c(C(c1c(c(nc1c2sccn2)Cc4cc3OCOc3cc4)O5)=O)c(F)ccc6
InChi:InChI=1S/C22H13FN2O4S/c23-12-2-1-3-15-17(12)20(26)18-19(22-24-6-7-30-22)25-13(21(18)29-15)8-11-4-5-14-16(9-11)28-10-27-14/h1-7,9,25H,8,10H2
Definition date:2018-05-31
Last modified:2018-09-14
Release date:2018-09-19
Identifier:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
9T9
9T9
Name:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
Formula:C29 H28 F N5 O4 S
SMILES:c1c(c7c(cc1NCCN2CCN(CC2)C)Oc3c(c(nc3Cc5cc4OCOc4cc5)c6nccs6)C7=O)F
InChi:InChI=1S/C29H28FN5O4S/c1-34-7-9-35(10-8-34)6-4-31-18-14-19(30)24-23(15-18)39-28-20(12-17-2-3-21-22(13-17)38-16-37-21)33-26(25(28)27(24)36)29-32-5-11-40-29/h2-3,5,11,13-15,31,33H,4,6-10,12,16H2,1H3
Definition date:2018-07-26
Last modified:2018-09-14
Release date:2018-09-19
Identifier:3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
9F0
9F0
Name:4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline
Formula:C45 H63 N13 Pt3
SMILES:NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6
InChi:InChI=1S/C33H24N4.3C4H13N3.3Pt/c1-7-31(8-2-25(1)28-13-19-34-20-14-28)37(32-9-3-26(4-10-32)29-15-21-35-22-16-29)33-11-5-27(6-12-33)30-17-23-36-24-18-30
Definition date:2018-03-31
Last modified:2018-09-14
Release date:2018-09-19
Identifier:4-[1-(2,5,8-triazonia-1$l^{4}-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-~{N},~{N}-bis[4-[1-(2,5,8-triazonia-1$l^{4}-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline
8TU
8TU
Name:(6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid
Formula:C16 H32 O6
SMILES:CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O
InChi:InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1
Definition date:2017-09-20
Last modified:2018-09-14
Release date:2018-09-19
Identifier:(6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid
CGY
CGY
Name:(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
Formula:C10 H17 N4 O8 P
SMILES:c1(cc(c(N)nc1N)N(O)O)C2OC(C(C2)O)COP(=O)(O)O
InChi:InChI=1S/C10H17N4O8P/c11-9-4(1-5(14(16)17)10(12)13-9)7-2-6(15)8(22-7)3-21-23(18,19)20/h1,6-8,15-17H,2-3H2,(H4,11,12,13)(H2,18,19,20)/t6-,7+,8+/m0/s1
Definition date:2017-09-22
Last modified:2018-09-14
Release date:2018-09-19
Identifier:(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
CJ1
CJ1
Name:7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
Formula:C11 H14 N3 O8 P
SMILES:c3(nc2n(C1CC(C(COP(O)(=O)O)O1)O)ccc2c(n3)O)O
InChi:InChI=1S/C11H14N3O8P/c15-6-3-8(22-7(6)4-21-23(18,19)20)14-2-1-5-9(14)12-11(17)13-10(5)16/h1-2,6-8,15H,3-4H2,(H2,18,19,20)(H2,12,13,16,17)/t6-,7+,8+/m0/s1
Definition date:2017-09-22
Last modified:2018-09-14
Release date:2018-09-19
Identifier:7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol

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數據於2024-07-31公開中

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