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A1IUU
A1IUU
Name:(2~{S})-3-cyclohexyl-1-(3-ethylazetidin-1-yl)-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propan-1-one
Formula:C32 H55 N O12
SMILES:CCC1CN(C1)C(=O)[CH](CC2CCCCC2)O[CH]3[CH](O)[CH](CO)O[CH](O[CH]4CCCC[CH]4O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)[CH]3O
InChi:InChI=1S/C32H55NO12/c1-3-18-14-33(15-18)30(40)22(13-19-9-5-4-6-10-19)42-29-25(36)23(16-34)45-32(28(29)39)44-21-12-8-7-11-20(21)43-31-27(38)26(37)24(35)17(2)41-31/h17-29,31-32,34-39H,3-16H2,1-2H3/t17-,20+,21+,22-,23+,24+,25-,26+,27-,28+,29-,31-,32+/m0/s1
Definition date:2024-11-20
Last modified:2025-11-28
Release date:2025-12-03
Identifier:(2~{S})-3-cyclohexyl-1-(3-ethylazetidin-1-yl)-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propan-1-one
A1IVA
A1IVA
Name:(1~{S},2~{S},4~{S},5~{R})-6-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-bis(oxidanylidene)-$l^{6}-phosphanyl]methyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxycyclohexane-1,2,3,4,5-pentol
Formula:C17 H25 N5 O17 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O)(=O)O[P](=O)(=O)C[P](=O)(=O)O[CH]4[CH](O)[CH](O)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
InChi:InChI=1S/C17H25N5O17P3/c18-15-6-16(20-2-19-15)22(3-21-6)17-13(29)7(23)5(37-17)1-36-42(34,35)39-41(32,33)4-40(30,31)38-14-11(27)9(25)8(24)10(26)12(14)28/h2-3,5,7-14,17,23-29H,1,4H2,(H2,18,19,20)
Definition date:2024-11-27
Last modified:2025-11-28
Release date:2025-12-03
Identifier:(1~{S},2~{S},4~{S},5~{R})-6-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-bis(oxidanylidene)-$l^{6}-phosphanyl]methyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxycyclohexane-1,2,3,4,5-pentol
A1JQT
A1JQT
Name:~{N}'-[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]tridecanediamide
Formula:C67 H103 N5 O14 S
SMILES:COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CNC(=O)CCCCCCCCCCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
InChi:InChI=1S/C67H103N5O14S/c1-12-66(8,9)84-37-50-56(78)57(79)58(80)64(85-50)86-59-54-47(31-51(74)67(54,10)32-48-44(36-83-11)28-29-46(48)40(3)55(59)77)39(2)33-68-52(75)22-20-18-16-14-13-15-17-19-21-23-53(76)71-61(65(5,6)7)63(82)72-35-45(73)30-49(72)62(81)69-34-42-24-26-43(27-25-42)60-41(4)70-38-87-60/h12,24-27,32,38-40,44-46,49-51,55-59,61,64,73-74,77-80H,1,13-23,28-31,33-37H2,2-11H3,(H,68,75)(H,69,81)(H,71,76)/b48-32-/t39-,40-,44-,45-,46+,49+,50-,51+,55-,56-,57+,58-,59-,61-,64-,67+/m1/s1
Definition date:2025-09-30
Last modified:2025-11-28
Release date:2025-12-03
Identifier:~{N}'-[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]tridecanediamide
A1JTC
A1JTC
Name:(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[2-[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:C58 H82 N8 O14 S2
SMILES:Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[CH](C(=O)N4C[CH](O)C[CH]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)C(C)(C)C)cc2
InChi:InChI=1S/C58H82N8O14S2/c1-37-49(81-35-61-37)41-13-9-39(10-14-41)29-59-53(71)45-27-43(67)31-65(45)55(73)51(57(3,4)5)63-47(69)33-79-25-23-77-21-19-75-17-18-76-20-22-78-24-26-80-34-48(70)64-52(58(6,7)8)56(74)66-32-44(68)28-46(66)54(72)60-30-40-11-15-42(16-12-40)50-38(2)62-36-82-50/h9-16,35-36,43-46,51-52,67-68H,17-34H2,1-8H3,(H,59,71)(H,60,72)(H,63,69)(H,64,70)/t43-,44-,45+,46+,51-,52-/m1/s1
Synonyms:homoPROTAC CM11
Definition date:2025-10-29
Last modified:2025-11-28
Release date:2025-12-03
Identifier:(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[2-[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
A1L1F
A1L1F
Name:[(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-17-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]-6,11,15-trimethyl-2-[(~{E})-2-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] octanoate
Formula:C50 H72 O7
SMILES:CCCCCCCC(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[CH]=[C]=[C]1C(C)(C)C[CH](C[C]1(C)O)OC(C)=O)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C
InChi:InChI=1S/C50H72O7/c1-12-13-14-15-16-27-45(53)55-36-41(30-31-50-47(8,9)32-42(52)33-49(50,11)57-50)26-20-25-38(3)22-18-17-21-37(2)23-19-24-39(4)28-29-44-46(6,7)34-43(56-40(5)51)35-48(44,10)54/h17-26,28,30-31,42-43,52,54H,12-16,27,32-36H2,1-11H3/b18-17+,23-19+,25-20+,31-30+,37-21+,38-22+,39-24+,41-26-/t29-,42-,43-,48+,49+,50-/m0/s1
Definition date:2024-05-03
Last modified:2025-11-28
Release date:2025-12-03
Identifier:[(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-17-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]-6,11,15-trimethyl-2-[(~{E})-2-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] octanoate
A1MAU
A1MAU
Name:4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}-2-methylphenoxy]butyric acid
Formula:C22 H28 B10 F6 O4
SMILES:Cc1cc(ccc1OCCCC(O)=O)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]%12%14([BH]58%13%19)[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C22H28B10F6O4/c1-12-11-15(8-9-16(12)42-10-2-3-17(39)40)22-23-21(14-6-4-13(5-7-14)18(41,19(33,34)35)20(36,37)38)24(22,23)26(21)28(22,24)30(22)27(22,23)25(21,23)29(21,26)31(25,27,30)32(26,28,29)30/h4-9,11,23-32,41H,2-3,10H2,1H3,(H,39,40)
Definition date:2025-07-07
Last modified:2025-11-28
Release date:2025-12-03
A1MAV
A1MAV
Name:(S)-5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]-4-hydroxypentanoic acid
Formula:C22 H28 B10 F6 O5
SMILES:O[CH](CCC(O)=O)COc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C22H28B10F6O5/c33-19(34,35)18(42,20(36,37)38)12-1-3-13(4-2-12)21-23-22(14-5-8-16(9-6-14)43-11-15(39)7-10-17(40)41)24(21,23)26(21)28(22,24)30(22)27(22,23)25(21,23)29(21,26)31(25,27,30)32(26,28,29)30/h1-6,8-9,15,23-32,39,42H,7,10-11H2,(H,40,41)/t15-/m1/s1
Definition date:2025-07-07
Last modified:2025-11-28
Release date:2025-12-03
A1MAY
A1MAY
Name:4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]butyric acid
Formula:C21 H26 B10 F6 O4
SMILES:OC(=O)CCCOc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C21H26B10F6O4/c32-18(33,34)17(40,19(35,36)37)12-3-5-13(6-4-12)20-22-21(14-7-9-15(10-8-14)41-11-1-2-16(38)39)23(20,22)25(20)27(21,23)29(21)26(21,22)24(20,22)28(20,25)30(24,26,29)31(25,27,28)29/h3-10,22-31,40H,1-2,11H2,(H,38,39)
Definition date:2025-07-07
Last modified:2025-11-28
Release date:2025-12-03
A1MAZ
A1MAZ
Name:5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]pentanoic acid
Formula:C22 H28 B10 F6 O4
SMILES:OC(=O)CCCCOc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C22H28B10F6O4/c33-19(34,35)18(41,20(36,37)38)13-4-6-14(7-5-13)21-23-22(15-8-10-16(11-9-15)42-12-2-1-3-17(39)40)24(21,23)26(21)28(22,24)30(22)27(22,23)25(21,23)29(21,26)31(25,27,30)32(26,28,29)30/h4-11,23-32,41H,1-3,12H2,(H,39,40)
Definition date:2025-07-07
Last modified:2025-11-28
Release date:2025-12-03
C9T
C9T
Name:(2~{R})-2-methyloctanoic acid
Formula:C9 H18 O2
SMILES:CCCCCC[CH](C)C(O)=O
InChi:InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1
Definition date:2017-11-23
Last modified:2025-11-27
Release date:2018-07-18
Identifier:(2~{R})-2-methyloctanoic acid
A1IYF
A1IYF
Name:LY-2090314
Formula:C28 H25 F N6 O3
SMILES:Fc1cc2CN(CCn3cc(c(c1)c23)C4=C(C(=O)NC4=O)c5cnc6ccccn56)C(=O)N7CCCCC7
InChi:InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
Synonyms:3-(6-fluoranyl-10-piperidin-1-ylcarbonyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl)-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione
Definition date:2025-01-10
Last modified:2025-11-27
Release date:2025-10-22
Identifier:3-(6-fluoranyl-10-piperidin-1-ylcarbonyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl)-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione
F6C
F6C
Name:Chlorophyll F
Formula:C55 H68 Mg N4 O6
SMILES:C(CC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C=3N4C(=CC8=N5C(=Cc6c(C)c(CC)c7C=C1N(=C2C=3C(C(=O)C2=C1C)C(=O)OC)[Mg]45n67)C(/C=C)=C8C=O)C=9C
InChi:InChI=1S/C55H69N4O6.Mg/c1-12-38-35(8)42-27-46-39(13-2)41(30-60)47(57-46)28-43-36(9)40(52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)29-45(38)56-42)23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4
Synonyms:[methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
Definition date:2019-07-03
Last modified:2025-11-24
Release date:2020-01-15
Identifier:[methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
A1ATB
A1ATB
Name:(propan-2-yl)benzene
Formula:C9 H12
SMILES:CC(C)c1ccccc1
InChi:InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
Definition date:2024-05-28
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(propan-2-yl)benzene
A1BFE
A1BFE
Name:(3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:C25 H32 F3 N5 O4
SMILES:FC(F)(F)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)NC(C=N)CC1CCNC1=O)C(C)(C)C
InChi:InChI=1S/C25H32F3N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-13-16-7-5-4-6-14(16)11-18(33)21(35)31-17(12-29)10-15-8-9-30-20(15)34/h4-7,12,15,17-19,29H,8-11,13H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t15-,17-,18-,19+/m0/s1
Definition date:2024-11-04
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
A1BHQ
A1BHQ
Name:(2M)-2-[5-chloro-2-(piperazin-1-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-1,3-benzimidazole-4-carboxamide
Formula:C22 H21 Cl N6 O S
SMILES:Cc1cnc(NC(=O)c2cccc3[NH]c(nc32)c2cc(Cl)ccc2N2CCNCC2)s1
InChi:InChI=1S/C22H21ClN6OS/c1-13-12-25-22(31-13)28-21(30)15-3-2-4-17-19(15)27-20(26-17)16-11-14(23)5-6-18(16)29-9-7-24-8-10-29/h2-6,11-12,24H,7-10H2,1H3,(H,26,27)(H,25,28,30)
Definition date:2024-11-20
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(2M)-2-[5-chloro-2-(piperazin-1-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-1,3-benzimidazole-4-carboxamide
A1BHR
A1BHR
Name:2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
Formula:C29 H29 N5 O2 S
SMILES:Cc1nc(NC(=O)c2cccc3CN(c4ccc5ccccc5c4N4CCCNCC4)C(=O)c32)sc1C
InChi:InChI=1S/C29H29N5O2S/c1-18-19(2)37-29(31-18)32-27(35)23-10-5-8-21-17-34(28(36)25(21)23)24-12-11-20-7-3-4-9-22(20)26(24)33-15-6-13-30-14-16-33/h3-5,7-12,30H,6,13-17H2,1-2H3,(H,31,32,35)
Definition date:2024-11-20
Last modified:2025-11-21
Release date:2025-11-26
Identifier:2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
A1BMU
A1BMU
Name:(3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:C33 H37 F4 N5 O5 S
SMILES:FC(F)(F)C(=O)NC(C(=O)N1Cc2cc(F)ccc2CC1C(=O)NC(CC1CCCNC1=O)C(O)c1nc2ccccc2s1)C(C)(C)C
InChi:InChI=1S/C33H37F4N5O5S/c1-32(2,3)26(41-31(47)33(35,36)37)30(46)42-16-19-13-20(34)11-10-17(19)15-23(42)28(45)39-22(14-18-7-6-12-38-27(18)44)25(43)29-40-21-8-4-5-9-24(21)48-29/h4-5,8-11,13,18,22-23,25-26,43H,6-7,12,14-16H2,1-3H3,(H,38,44)(H,39,45)(H,41,47)/t18-,22-,23-,25-,26+/m0/s1
Definition date:2024-12-23
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
A1BT2
A1BT2
Name:N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}furan-2-carboximidamide
Formula:C27 H28 N4 O
SMILES:NCc1cc(ccc1CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccccc1
InChi:InChI=1S/C27H28N4O/c28-18-24-17-23(21-7-2-1-3-8-21)12-11-22(24)13-14-30-19-20-6-4-9-25(16-20)31-27(29)26-10-5-15-32-26/h1-12,15-17,30H,13-14,18-19,28H2,(H2,29,31)
Definition date:2025-01-21
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}furan-2-carboximidamide
A1BTV
A1BTV
Name:N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide
Formula:C23 H23 N7 S2
SMILES:N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1nccs1)c1nccs1
InChi:InChI=1S/C23H23N7S2/c24-20(22-27-10-12-31-22)29-18-6-4-16(5-7-18)8-9-26-15-17-2-1-3-19(14-17)30-21(25)23-28-11-13-32-23/h1-7,10-14,26H,8-9,15H2,(H2,24,29)(H2,25,30)
Definition date:2025-01-20
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-[3-({[2-(4-{[(E)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide
A1BTY
A1BTY
Name:N-[3-({[2-(4-{[(E)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
Formula:C25 H25 N5 O2
SMILES:N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccco1
InChi:InChI=1S/C25H25N5O2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
Definition date:2025-01-20
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-[3-({[2-(4-{[(E)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
9N6
9N6
Name:N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide
Formula:C32 H50 F N7 O3
SMILES:CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(CN(C2)C(CCCN(C)CCOC)C(C)C)C1
InChi:InChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1
Definition date:2023-07-14
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide
9QC
9QC
Name:5-azanyl-3,6-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
Formula:C4 H4 N6 O
SMILES:NC1=Nc2[nH]nnc2C(=O)N1
InChi:InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
Definition date:2018-06-21
Last modified:2025-11-21
Release date:2025-11-26
Identifier:5-azanyl-3,6-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
A1EGE
A1EGE
Name:D-Allulose
Formula:C6 H12 O6
SMILES:OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1
Definition date:2024-11-25
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(2~{R},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
A1EKS
A1EKS
Name:[3-(bromomethyl)phenyl]boronic acid
Formula:C7 H8 B Br O2
SMILES:OB(O)c1cccc(CBr)c1
InChi:InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
Definition date:2025-01-26
Last modified:2025-11-21
Release date:2025-11-26
Identifier:[3-(bromomethyl)phenyl]boronic acid
A1ELW
A1ELW
Name:1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
Formula:C16 H16 F3 N3 O S
SMILES:CCC(=O)N1CCC[CH]1c2sc(nn2)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C16H16F3N3OS/c1-2-13(23)22-9-3-4-12(22)15-21-20-14(24-15)10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,2-4,9H2,1H3/t12-/m1/s1
Definition date:2025-02-09
Last modified:2025-11-21
Release date:2025-11-26
Identifier:1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one

246031

數據於2025-12-10公開中

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