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A1BCR
A1BCR
Name:N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide
Formula:C9 H8 N4 O2 S
SMILES:O=C(NCC=1C=CC(=O)NN=1)c1cscn1
InChi:InChI=1S/C9H8N4O2S/c14-8-2-1-6(12-13-8)3-10-9(15)7-4-16-5-11-7/h1-2,4-5H,3H2,(H,10,15)(H,13,14)
Definition date:2024-10-04
Last modified:2024-10-11
Release date:2024-10-16
Identifier:N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide
A1H0Q
A1H0Q
Name:1-[[1-[(2S,3S,4R,5S,6R)-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine
Formula:C12 H21 Cl N6 O5
SMILES:NC(=N)NCc1cn(nn1)[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2OCCCl
InChi:InChI=1S/C12H21ClN6O5/c13-1-2-23-11-8(10(22)9(21)7(5-20)24-11)19-4-6(17-18-19)3-16-12(14)15/h4,7-11,20-22H,1-3,5H2,(H4,14,15,16)/t7-,8+,9-,10-,11+/m1/s1
Definition date:2023-12-16
Last modified:2024-10-11
Release date:2024-10-16
Identifier:1-[[1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine
A1H7O
A1H7O
Name:1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula:C27 H25 N5 O2
SMILES:CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(C=Cc5oc(cn5)C6CC6)c4
InChi:InChI=1S/C27H25N5O2/c1-2-26(33)31-16-22-23(17-31)32(21-10-12-28-13-11-21)27(30-22)20-5-3-4-18(14-20)6-9-25-29-15-24(34-25)19-7-8-19/h3-6,9-15,19H,2,7-8,16-17H2,1H3/b9-6+
Definition date:2024-04-04
Last modified:2024-10-11
Release date:2024-10-16
Identifier:1-[2-[3-[(~{E})-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
A1IDE
A1IDE
Name:5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidine
Formula:C15 H13 N6
SMILES:Cn1cc(cn1)c2cc[n+]3[nH]cc(c4ccncc4)c3n2
InChi:InChI=1S/C15H12N6/c1-20-10-12(8-17-20)14-4-7-21-15(19-14)13(9-18-21)11-2-5-16-6-3-11/h2-10H,1H3/p+1
Definition date:2024-06-05
Last modified:2024-10-11
Release date:2024-10-16
Identifier:5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidin-8-ium
A1L1H
A1L1H
Name:[(2~{R})-3-[2-(dimethylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
Formula:C43 H82 N O8 P
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1
Definition date:2024-05-03
Last modified:2024-10-11
Release date:2024-10-16
Identifier:[(2~{R})-3-[2-(dimethylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
A1L3S
A1L3S
Name:(3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one
Formula:C29 H29 F3 N4 O3
SMILES:CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5C[CH](F)C(=O)N5c6ccc(F)c(F)c6
InChi:InChI=1S/C29H29F3N4O3/c1-15-27(16(2)39-34-15)17-4-11-25-24(12-17)33-28(35(25)18-5-8-20(38-3)9-6-18)26-14-23(32)29(37)36(26)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,23,26H,5-6,8-9,14H2,1-3H3/t18-,20-,23-,26-/m0/s1
Definition date:2024-08-19
Last modified:2024-10-11
Release date:2024-10-16
Identifier:(3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one
A1LY3
A1LY3
Name:5-(3-phenylmethoxypropyl)-1H-imidazole
Formula:C13 H16 N2 O
SMILES:C(COCc1ccccc1)Cc2[nH]cnc2
InChi:InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15)
Definition date:2024-03-12
Last modified:2024-10-11
Release date:2024-10-16
Identifier:5-(3-phenylmethoxypropyl)-1~{H}-imidazole
33W
33W
Name:3-(5-bromothiophen-2-yl)-L-alanine
Formula:C7 H8 Br N O2 S
SMILES:Brc1sc(cc1)CC(N)C(=O)O
InChi:InChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1
Definition date:2014-06-13
Last modified:2024-10-09
Release date:2014-11-12
Identifier:3-(5-bromothiophen-2-yl)-L-alanine
AYE
AYE
Name:prop-2-en-1-amine
Formula:C3 H7 N
SMILES:C=CCN
InChi:InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
Synonyms:ALLYLAMINE
Definition date:2009-02-02
Last modified:2024-10-08
Identifier:prop-2-en-1-amine
X49
X49
Name:(4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one
Formula:C16 H18 F6 N4 O2 S
SMILES:FC(F)(F)CCCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F
InChi:InChI=1S/C16H18F6N4O2S/c1-28-8-11-24-26-10(13(16(20,21)22)23-14(26)29-11)7-25-6-9(5-12(25)27)3-2-4-15(17,18)19/h9H,2-8H2,1H3/t9-/m0/s1
Definition date:2023-10-20
Last modified:2024-10-07
Release date:2024-05-22
Identifier:(4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one
7MD
7MD
Name:5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine
Formula:C17 H27 N8 O9 P
SMILES:O=C(O)CC(N)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35+/m0/s1
Definition date:2011-09-11
Last modified:2024-10-07
Identifier:5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine
WAW
WAW
Name:N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide
Formula:C22 H19 F N6 O
SMILES:Fc1nccnc1N1Cc2ccccc2CC1CNC(=O)c1cccc2[NH]ncc12
InChi:InChI=1S/C22H19FN6O/c23-20-21(25-9-8-24-20)29-13-15-5-2-1-4-14(15)10-16(29)11-26-22(30)17-6-3-7-19-18(17)12-27-28-19/h1-9,12,16H,10-11,13H2,(H,26,30)(H,27,28)/t16-/m0/s1
Definition date:2023-09-29
Last modified:2024-10-04
Release date:2024-10-09
Identifier:N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide
ZUY
ZUY
Name:9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine
Formula:C19 H21 N5 S
SMILES:Cc1cc(C)cc(C)c1Sc1nc2c(N)ncnc2n1CCCC#C
InChi:InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
Definition date:2023-04-05
Last modified:2024-10-04
Release date:2024-10-09
Identifier:9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine
WGN
WGN
Name:(2S,3R)-3-dodecylsulfanyl-2-methyl-butanoic acid
Formula:C17 H34 O2 S
SMILES:CCCCCCCCCCCCS[CH](C)[CH](C)C(O)=O
InChi:InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(3)15(2)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16-/m1/s1
Definition date:2023-10-04
Last modified:2024-10-04
Release date:2024-10-09
Identifier:(2~{S},3~{R})-3-dodecylsulfanyl-2-methyl-butanoic acid
WH8
WH8
Name:(2S,3S)-3-dodecylsulfanyl-2-methyl-butanoic acid
Formula:C17 H34 O2 S
SMILES:CCCCCCCCCCCCS[CH](C)[CH](C)C(O)=O
InChi:InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(3)15(2)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16+/m1/s1
Definition date:2023-10-04
Last modified:2024-10-04
Release date:2024-10-09
Identifier:(2~{S},3~{S})-3-dodecylsulfanyl-2-methyl-butanoic acid
WHT
WHT
Name:(2~{R})-2-azanyl-3-phosphono-propanoic acid
Formula:C3 H8 N O5 P
SMILES:N[CH](C[P](O)(O)=O)C(O)=O
InChi:InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
Definition date:2023-10-04
Last modified:2024-10-04
Release date:2024-10-09
Identifier:(2~{R})-2-azanyl-3-phosphono-propanoic acid
WIW
WIW
Name:(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Formula:C26 H24 N2 O7 S
SMILES:COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Sc4ncccn4)c5cc6OCOc6cc25
InChi:InChI=1S/C26H24N2O7S/c1-30-19-7-13(8-20(31-2)23(19)32-3)21-14-9-17-18(35-12-34-17)10-15(14)24(16-11-33-25(29)22(16)21)36-26-27-5-4-6-28-26/h4-10,16,21-22,24H,11-12H2,1-3H3/t16-,21+,22-,24+/m0/s1
Definition date:2023-10-05
Last modified:2024-10-04
Release date:2024-10-09
Identifier:(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
WIZ
WIZ
Name:3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid
Formula:C25 H23 Br N4 O5
SMILES:C[CH](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)C(O)=O)c(Br)c2
InChi:InChI=1S/C25H23BrN4O5/c1-14(29-22(31)13-23(32)30-18-8-5-15(6-9-18)24(27)28)16-7-10-21(20(26)12-16)35-19-4-2-3-17(11-19)25(33)34/h2-12,14H,13H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)/t14-/m0/s1
Definition date:2023-10-04
Last modified:2024-10-04
Release date:2024-10-09
Identifier:3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid
W3K
W3K
Name:N,N-dimethyl-4-(5-methyl-1H-benzimidazol-2-yl)aniline
Formula:C16 H17 N3
SMILES:CN(C)c1ccc(cc1)c2[nH]c3ccc(C)cc3n2
InChi:InChI=1S/C16H17N3/c1-11-4-9-14-15(10-11)18-16(17-14)12-5-7-13(8-6-12)19(2)3/h4-10H,1-3H3,(H,17,18)
Definition date:2023-09-16
Last modified:2024-10-04
Release date:2024-10-09
Identifier:~{N},~{N}-dimethyl-4-(5-methyl-1~{H}-benzimidazol-2-yl)aniline
X2T
X2T
Name:(2R)-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2H-pyrrol-5-one
Formula:C16 H15 Cl2 N O3
SMILES:C[CH]1N(C2CC2)C(=O)C(=C1C(=O)c3ccc(Cl)c(C)c3Cl)O
InChi:InChI=1S/C16H15Cl2NO3/c1-7-11(17)6-5-10(13(7)18)14(20)12-8(2)19(9-3-4-9)16(22)15(12)21/h5-6,8-9,21H,3-4H2,1-2H3/t8-/m1/s1
Definition date:2023-10-20
Last modified:2024-10-04
Release date:2024-10-09
Identifier:(2~{R})-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2~{H}-pyrrol-5-one
X3C
X3C
Name:6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C21 H19 Cl N4 O5
SMILES:Cn1nc(C)cc1N2C(=O)N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C21H19ClN4O5/c1-10-7-17(25(3)23-10)26-20(30)12-8-13(22)11(9-14(12)24(2)21(26)31)19(29)18-15(27)5-4-6-16(18)28/h7-9,27H,4-6H2,1-3H3
Definition date:2023-10-20
Last modified:2024-10-04
Release date:2024-10-09
Identifier:6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
X6N
X6N
Name:[(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate
Formula:C7 H15 O9 P
SMILES:CO[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O
InChi:InChI=1S/C7H15O9P/c1-14-6-4(9)5(16-17(11,12)13)3(2-8)15-7(6)10/h3-10H,2H2,1H3,(H2,11,12,13)/t3-,4+,5-,6+,7?/m1/s1
Definition date:2023-10-24
Last modified:2024-10-04
Release date:2024-10-09
Identifier:[(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate
0IL
0IL
Name:(3R)-3-(tetradecanoyloxy)tetradecanoic acid
Formula:C28 H54 O4
SMILES:O=C(O)CC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC
InChi:InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m1/s1
Definition date:2012-07-10
Last modified:2024-10-04
Release date:2024-10-09
Identifier:(3R)-3-(tetradecanoyloxy)tetradecanoic acid
6CI
6CI
Name:5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide
Formula:C22 H20 N4 O3
SMILES:COc1ccc(O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:InChI=1S/C22H20N4O3/c1-26(2)22(28)15-6-13(9-23-10-15)14-7-18-19(12-25-21(18)24-11-14)17-8-16(27)4-5-20(17)29-3/h4-12,27H,1-3H3,(H,24,25)
Definition date:2023-02-06
Last modified:2024-10-04
Release date:2024-10-09
Identifier:5-[3-(2-methoxy-5-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
A1AJA
A1AJA
Name:1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide
Formula:C43 H42 Br Cl N6 O5 S
SMILES:CS(=O)(=O)Nc1cc(NC(=O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1
InChi:InChI=1S/C43H42BrClN6O5S/c1-27-13-17-31(49-57(3,54)55)24-37(27)47-41(52)25-39(34-10-4-5-11-35(34)44)51-40-22-28(26-50-21-7-12-38(50)43(53)46-2)14-20-36(40)48-42(51)29-8-6-9-33(23-29)56-32-18-15-30(45)16-19-32/h4-6,8-11,13-20,22-24,38-39,49H,7,12,21,25-26H2,1-3H3,(H,46,53)(H,47,52)
Definition date:2024-04-02
Last modified:2024-10-04
Release date:2024-10-09
Identifier:1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide

229564

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