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8H7
8H7
Name:(2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid
Formula:C34 H29 N3 O6
SMILES:C[CH](O)[CH](NCc1cc2C(=O)N(C(=O)c2cc1OCc3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O
InChi:InChI=1S/C34H29N3O6/c1-20-26(24-10-4-3-5-11-24)12-7-13-29(20)37-32(39)27-15-25(18-36-31(21(2)38)34(41)42)30(16-28(27)33(37)40)43-19-23-9-6-8-22(14-23)17-35/h3-16,21,31,36,38H,18-19H2,1-2H3,(H,41,42)/t21-,31-/m0/s1
Definition date:2021-12-14
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid
K2F
K2F
Name:2'-methoxyethyl-adenosine-5'-thiophosphate
Formula:C13 H20 N5 O7 P S
SMILES:COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3c(N)ncnc23
InChi:InChI=1S/C13H20N5O7PS/c1-22-2-3-23-10-9(19)7(4-24-26(20,21)27)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,27)/t7-,9-,10-,13-/m1/s1
Synonyms:(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol
Definition date:2022-05-16
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol
K39
K39
Name:2'-methoxyethyl-guanosine-5'-thiophosphate
Formula:C13 H20 N5 O8 P S
SMILES:COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C13H20N5O8PS/c1-23-2-3-24-9-8(19)6(4-25-27(21,22)28)26-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,28)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1
Synonyms:2-azanyl-9-[(2R,3R,4R,5R)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1H-purin-6-one
Definition date:2022-05-17
Last modified:2022-09-09
Release date:2022-09-14
Identifier:2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one
IF8
IF8
Name:4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one
Formula:C24 H25 Br N4 O
SMILES:Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6
InChi:InChI=1S/C24H25BrN4O/c25-18-6-3-7-20-22(18)23(30)27-24-28(17-4-1-2-5-17)21-14-16(8-9-19(21)29(20)24)15-10-12-26-13-11-15/h3,6-9,14-15,17,26H,1-2,4-5,10-13H2
Definition date:2022-03-16
Last modified:2022-09-09
Release date:2022-09-14
Identifier:4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one
IFF
IFF
Name:(2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:C53 H62 Br F N8 O5 S
SMILES:Cc1ncsc1c2ccc(cc2)[CH](CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O)[CH]9C[CH](O)CN9C(=O)[CH](NC(=O)C%10(F)CC%10)C(C)(C)C
InChi:InChI=1S/C53H62BrFN8O5S/c1-31-45(69-30-56-31)34-16-14-33(15-17-34)39(57-47(65)43-28-37(64)29-61(43)49(67)46(52(2,3)4)58-50(68)53(55)22-23-53)12-8-24-60-25-20-32(21-26-60)35-18-19-40-42(27-35)62(36-9-5-6-10-36)51-59-48(66)44-38(54)11-7-13-41(44)63(40)51/h7,11,13-19,27,30,32,36-37,39,43,46,64H,5-6,8-10,12,20-26,28-29H2,1-4H3,(H,57,65)(H,58,68)/t37-,39+,43+,46-/m1/s1
Definition date:2022-03-16
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
IFJ
IFJ
Name:(2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:C56 H70 Br N9 O6 S
SMILES:C[CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[CH](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C
InChi:InChI=1S/C56H70BrN9O6S/c1-33(29-63-25-21-35(22-26-63)38-19-20-43-45(27-38)65(39-11-8-9-12-39)54-61-51(69)47-41(57)13-10-14-44(47)66(43)54)72-31-42(36-15-17-37(18-16-36)48-34(2)58-32-73-48)59-50(68)46-28-40(67)30-64(46)52(70)49(55(3,4)5)60-53(71)56(23-24-56)62(6)7/h10,13-20,27,32-33,35,39-40,42,46,49,67H,8-9,11-12,21-26,28-31H2,1-7H3,(H,59,68)(H,60,71)/t33-,40-,42+,46+,49-/m1/s1
Definition date:2022-03-16
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
88H
88H
Name:7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine
Formula:C23 H24 N4 O
SMILES:Nc1ccc2CC=C(Cc2n1)OCc1cccc(CNCc2ccccn2)c1
InChi:InChI=1S/C23H24N4O/c24-23-10-8-19-7-9-21(13-22(19)27-23)28-16-18-5-3-4-17(12-18)14-25-15-20-6-1-2-11-26-20/h1-6,8-12,25H,7,13-16H2,(H2,24,27)
Definition date:2021-09-09
Last modified:2022-09-09
Release date:2022-09-14
Identifier:7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine
8A2
8A2
Name:3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal
Formula:C9 H7 Br F2 O
SMILES:Fc1cc(CCC=O)c(F)cc1Br
InChi:InChI=1S/C9H7BrF2O/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h3-5H,1-2H2
Definition date:2021-12-01
Last modified:2022-09-09
Release date:2022-09-14
Identifier:3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal
7KI
7KI
Name:Co-5-octaethyloxaporphyrinium cation
Formula:C35 H43 Co N4 O
SMILES:CCC1=C(CC)C2=CC3=[N+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N+]7[Co]46[N]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC
InChi:InChI=1S/C35H43N4O.Co/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30
Definition date:2021-10-08
Last modified:2022-09-09
Release date:2022-09-14
5IF
5IF
Name:N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
Formula:C20 H24 N2 O4
SMILES:OCc1ccc(cc1)c1ccc(cc1)C(NC(=O)C(C)(C)C)C(=O)NO
InChi:InChI=1S/C20H24N2O4/c1-20(2,3)19(25)21-17(18(24)22-26)16-10-8-15(9-11-16)14-6-4-13(12-23)5-7-14/h4-11,17,23,26H,12H2,1-3H3,(H,21,25)(H,22,24)/t17-/m1/s1
Definition date:2021-07-20
Last modified:2022-09-09
Release date:2022-09-14
Identifier:N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
RE6
RE6
Name:(5R)-5-methylheptanoic acid
Formula:C8 H16 O2
SMILES:CCC(C)CCCC(=O)O
InChi:InChI=1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1
Definition date:2022-06-22
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(5R)-5-methylheptanoic acid
M2U
M2U
Name:~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide
Formula:C11 H13 N3 O2 S
SMILES:CN[S](=O)(=O)c1cnn(c1C)c2ccccc2
InChi:InChI=1S/C11H13N3O2S/c1-9-11(17(15,16)12-2)8-13-14(9)10-6-4-3-5-7-10/h3-8,12H,1-2H3
Definition date:2022-07-21
Last modified:2022-09-09
Release date:2022-09-14
Identifier:~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide
M3U
M3U
Name:(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
Formula:C14 H15 F2 N5 O3
SMILES:CNC(=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F
InChi:InChI=1S/C14H15F2N5O3/c1-17-12(22)11-3-8(24-14(15)16)6-21(11)13(23)7-2-9-10(18-4-7)5-19-20-9/h2,4-5,8,11,14H,3,6H2,1H3,(H,17,22)(H,19,20)/t8-,11+/m0/s1
Definition date:2022-07-21
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
M4I
M4I
Name:~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
Formula:C11 H14 N4 O
SMILES:CNC(=O)c1cncc2[nH]nc(C(C)C)c12
InChi:InChI=1S/C11H14N4O/c1-6(2)10-9-7(11(16)12-3)4-13-5-8(9)14-15-10/h4-6H,1-3H3,(H,12,16)(H,14,15)
Definition date:2022-07-22
Last modified:2022-09-09
Release date:2022-09-14
Identifier:~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
M4X
M4X
Name:5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide
Formula:C10 H8 N4 O
SMILES:CNC(=O)c1cnn2ccc(cc12)C#N
InChi:InChI=1S/C10H8N4O/c1-12-10(15)8-6-13-14-3-2-7(5-11)4-9(8)14/h2-4,6H,1H3,(H,12,15)
Definition date:2022-07-22
Last modified:2022-09-09
Release date:2022-09-14
Identifier:5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide
M56
M56
Name:~{N}-methyl-1,3-benzothiazole-6-carboxamide
Formula:C9 H8 N2 O S
SMILES:CNC(=O)c1ccc2ncsc2c1
InChi:InChI=1S/C9H8N2OS/c1-10-9(12)6-2-3-7-8(4-6)13-5-11-7/h2-5H,1H3,(H,10,12)
Definition date:2022-07-22
Last modified:2022-09-09
Release date:2022-09-14
Identifier:~{N}-methyl-1,3-benzothiazole-6-carboxamide
7UO
7UO
Name:~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
Formula:C21 H25 N6 O3
SMILES:CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)ccc2NCCC1=O
InChi:InChI=1S/C21H24N6O3/c1-3-26-12-15-8-14(4-5-17(15)22-7-6-20(26)29)10-24-21(30)16-11-23-18-9-19(28)25-27(18)13(16)2/h4-5,8,11,22H,3,6-7,9-10,12H2,1-2H3,(H-,24,25,28,30)/p+1
Definition date:2021-09-03
Last modified:2022-09-09
Release date:2022-09-14
Identifier:~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
7WK
7WK
Name:foliosidine
Formula:C16 H21 N O5
SMILES:COC1=CC(=O)N(C)c2c(OC[CH](O)C(C)(C)O)cccc12
InChi:InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1
Synonyms:4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one
Definition date:2021-09-09
Last modified:2022-09-09
Release date:2022-09-14
Identifier:4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one
7X9
7X9
Name:(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
Formula:C14 H12 F N O3
SMILES:C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
InChi:InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1
Definition date:2021-09-09
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SE9
SE9
Name:(2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
Formula:C20 H17 F3 N4 O4
SMILES:OC1=C(N=C(NC1=O)c1cccc(c1)C(F)(F)F)C(=O)NCCc1ccnc(OC)c1
InChi:InChI=1S/C20H17F3N4O4/c1-31-14-9-11(5-7-24-14)6-8-25-18(29)15-16(28)19(30)27-17(26-15)12-3-2-4-13(10-12)20(21,22)23/h2-5,7,9-10,28H,6,8H2,1H3,(H,25,29)(H,26,27,30)
Definition date:2022-06-30
Last modified:2022-09-09
Release date:2022-09-14
Identifier:(2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
PVU
PVU
Name:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine
Formula:C20 H19 Cl N2 O
SMILES:Clc1cccc(c1)COc1ccccc1CNCc1cccnc1
InChi:InChI=1S/C20H19ClN2O/c21-19-8-3-5-16(11-19)15-24-20-9-2-1-7-18(20)14-23-13-17-6-4-10-22-12-17/h1-12,23H,13-15H2
Definition date:2022-05-31
Last modified:2022-09-09
Release date:2022-09-14
Identifier:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine
PV3
PV3
Name:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine
Formula:C20 H19 Cl N2 O
SMILES:Clc1cccc(c1)COc1ccccc1CNCc1ccncc1
InChi:InChI=1S/C20H19ClN2O/c21-19-6-3-4-17(12-19)15-24-20-7-2-1-5-18(20)14-23-13-16-8-10-22-11-9-16/h1-12,23H,13-15H2
Definition date:2022-05-31
Last modified:2022-09-09
Release date:2022-09-14
Identifier:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine
PVF
PVF
Name:1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine
Formula:C14 H14 Cl N O
SMILES:Clc1ccc(COc2cc(CN)ccc2)cc1
InChi:InChI=1S/C14H14ClNO/c15-13-6-4-11(5-7-13)10-17-14-3-1-2-12(8-14)9-16/h1-8H,9-10,16H2
Definition date:2022-05-31
Last modified:2022-09-09
Release date:2022-09-14
Identifier:1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine
8ZF
8ZF
Name:11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one
Formula:C24 H27 F2 N5 O4
SMILES:CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F
InChi:InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)
Synonyms:Pemigatinib
Definition date:2021-12-28
Last modified:2022-09-09
Release date:2022-09-14
Identifier:11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one
NRR
NRR
Name:3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one
Formula:C27 H29 N5 O
SMILES:CN(C)C=CC(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
InChi:InChI=1S/C27H29N5O/c1-30(2)11-10-26(33)20-6-9-25-23(16-20)24-17-21(18-28-27(24)29-25)19-4-7-22(8-5-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)/b11-10-
Definition date:2022-08-18
Last modified:2022-09-09
Release date:2022-09-14
Identifier:3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one

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