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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H12F4N8O2/c1-29-17(31)30(28-27-29)14-4-2-3-12(18(20,21)22)11(14)8-32-16-25-9-24-15(26-16)13-6-5-10(19)7-23-13/h2-7,9H,8H2,1H3
AAULFOQAHJKXOU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=NC(=N2)C2=CC=C(F)C=N2)C(=CC=C1)C(F)(F)F
C18H12F4N8O2
null
null
1-[2-({[4-(5-fluoropyridin-2-yl)-1,3,5-triazin-2-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H10BrF3N2O2/c17-16-14(20)3-8(7-22-16)12(6-21)10(5-15(23)24)11-4-9(18)1-2-13(11)19/h1-4,7,10,12H,5H2,(H,23,24)/t10-,12-/m1/s1
AAUMFTYXMJMIES-ZYHUDNBSSA-N
OC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Br)C(F)=C1)C1=C(F)C=CC(F)=C1
C16H10BrF3N2O2
null
null
(3S,4S)-4-(6-bromo-5-fluoropyridin-3-yl)-4-cyano-3-(2,5-difluorophenyl)butanoic acid
null
null
null
InChI=1S/C20H24N2O5S/c1-12(10-14(23)26-4)21-15-17(24)22-16(20(2,3)28-18(15)22)19(25)27-11-13-8-6-5-7-9-13/h5-10,15-16,18,21H,11H2,1-4H3/b12-10-/t15-,16+,18-/m1/s1
AAUNIAPCUNNDIV-ZNMBBCGVSA-N
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N\C(C)=C/C(=O)OC)C(=O)OCC1=CC=CC=C1
C20H24N2O5S
null
null
benzyl (2S,5R,6R)-6-{[(2Z)-4-methoxy-4-oxobut-2-en-2-yl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
null
null
null
InChI=1S/C25H28ClF4N3O8S/c1-24(2,3)41-20(35)8-14(22(37)40-6)31-21(36)17(11-39-5)42-16-9-15(13(27)7-12(16)26)33-19(34)10-18(25(28,29)30)32(4)23(33)38/h7,9-10,14,17H,8,11H2,1-6H3,(H,31,36)/t14-,17?/m0/s1
AAUPUMZTCFJQKZ-MBIQTGHCSA-N
COCC(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC
C25H28ClF4N3O8S
null
null
4-tert-butyl 1-methyl (2S)-2-[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-3-methoxypropanamido]butanedioate
null
null
null
InChI=1S/C27H31FN4O2/c1-20(33)31(2)26-15-16-32(18-26)17-22-5-3-21(4-6-22)9-12-25-13-14-27(30-29-25)34-19-23-7-10-24(28)11-8-23/h3-8,10-11,13-14,26H,9,12,15-19H2,1-2H3/t26-/m1/s1
AAUSPHCUJJZXKK-AREMUKBSSA-N
CN([C@@H]1CCN(CC2=CC=C(CCC3=CC=C(OCC4=CC=C(F)C=C4)N=N3)C=C2)C1)C(C)=O
C27H31FN4O2
CN(C1CCN(CC2=CC=C(CCC3=CC=C(OCC4=CC=C(F)C=C4)N=N3)C=C2)C1)C(C)=O
null
N-[(3R)-1-{[4-(2-{6-[(4-fluorophenyl)methoxy]pyridazin-3-yl}ethyl)phenyl]methyl}pyrrolidin-3-yl]-N-methylacetamide
null
null
null
InChI=1S/C28H27N3O2/c1-17(2)18-12-14-19(15-13-18)30-27(32)25-21-9-4-5-10-22(21)28(33)31(3)26(25)23-16-29-24-11-7-6-8-20(23)24/h4-17,25-26,29H,1-3H3,(H,30,32)/t25-,26+/m0/s1
AAUVVRPDYYEUOA-TWKOHBGMSA-N
CC(C)C1=CC=C(NC(=O)[C@@H]2[C@H](N(C)C(=O)C3=CC=CC=C23)C2=CNC3=CC=CC=C23)C=C1
C28H27N3O2
CC(C)C1=CC=C(NC(=O)C2C(N(C)C(=O)C3=CC=CC=C23)C2=CNC3=CC=CC=C23)C=C1
null
(3S,4S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
null
null
null
InChI=1S/C18H14F6N4OS/c1-30-16-13(15(29)27-11-5-3-2-4-10(11)17(19,20)21)9(8-26-16)14-25-7-6-12(28-14)18(22,23)24/h2-7,9,13H,8H2,1H3,(H,27,29)
AAUWDQGGCNUHGS-UHFFFAOYSA-N
CSC1=NCC(C1C(=O)NC1=C(C=CC=C1)C(F)(F)F)C1=NC=CC(=N1)C(F)(F)F
C18H14F6N4OS
null
null
5-(methylsulfanyl)-N-[2-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxamide
null
null
null
InChI=1S/C26H25F8NS2/c1-16-8-7-13-21(17(16)2)37-23(35-20-11-5-3-9-18(20)25(29,30)31)14-15-36-22-12-6-4-10-19(22)24(27,28)26(32,33)34/h3-6,9-12,14-17,21H,7-8,13H2,1-2H3/b15-14+,35-23?
AAUWXYPSOWTSQL-YRISDUNASA-N
CC1CCCC(SC(\C=C\SC2=C(C=CC=C2)C(F)(F)C(F)(F)F)=NC2=C(C=CC=C2)C(F)(F)F)C1C
C26H25F8NS2
null
null
(2E)-1-[(2,3-dimethylcyclohexyl)sulfanyl]-3-{[2-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C27H22N2O4/c30-25-20-10-4-6-16-7-5-11-21(22(16)20)26-24(25)23(17-12-14-19(15-13-17)29(31)32)27(33-26)28-18-8-2-1-3-9-18/h4-7,10-15,18,28H,1-3,8-9H2
AAVAEOHQWRPMJY-UHFFFAOYSA-N
O=C1C2=C(OC(NC3CCCCC3)=C2C2=CC=C(C=C2)[N](=O)=O)C2=CC=CC3=C2C1=CC=C3
C27H22N2O4
O=C1C2=C(OC(NC3CCCCC3)=C2C2=CC=C(C=C2)N(=O)=O)C2=CC=CC3=C2C1=CC=C3
9-(cyclohexylamino)-8-(4-nitrophenyl)phenaleno[1,2-b]furan-7-one
9-(cyclohexylamino)-8-(4-nitrophenyl)-7H-phenaleno[1,2-b]furan-7-one
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0003670","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"...
null
null
InChI=1S/C9H7N.3FH.O.V/c1-2-6-9-8(4-1)5-3-7-10-9;;;;;/h1-7H;3*1H;;/q;;;;;+2/p-2
AAVBWNAHFBKUSI-UHFFFAOYSA-L
[H+].[F-][V++]([F-])([F-])=O.C1=CC2=C(C=C1)N=CC=C2
C9H8F3NOV
null
null
hydrogen oxotris(λ²-fluoranidyl)vanadiumbis(ylium) quinoline
null
null
null
InChI=1S/C24H21N5O/c1-4-12-28(13-5-1)19-10-8-17(9-11-19)21-15-20(27-24-25-16-26-29(21)24)23-14-18-6-2-3-7-22(18)30-23/h2-3,6-11,14-16H,1,4-5,12-13H2
AAVBXYCMYLBOGY-UHFFFAOYSA-N
C1CCN(CC1)C1=CC=C(C=C1)C1=CC(=NC2=NC=NN12)C1=CC2=CC=CC=C2O1
C24H21N5O
null
null
1-{4-[5-(1-benzofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl}piperidine
null
null
null
InChI=1S/C17H19F5N4O4S/c1-4-10-7-8-11(31(28,29)6-3)12(23-10)13-14(27)24-15(26(5-2)25-13)30-9-16(18,19)17(20,21)22/h7-8H,4-6,9H2,1-3H3
AAVCFYHHZNCFST-UHFFFAOYSA-N
CCN1N=C(C(=O)N=C1OCC(F)(F)C(F)(F)F)C1=C(C=CC(CC)=N1)[S](=O)(=O)CC
C17H19F5N4O4S
null
null
6-[3-(ethanesulfonyl)-6-ethylpyridin-2-yl]-2-ethyl-3-(2,2,3,3,3-pentafluoropropoxy)-2,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C46H77N13O13/c1-22(2)16-29(53-39(64)30(17-23(3)4)55-42(67)33-10-9-15-59(33)45(70)27(47)11-13-34(48)61)38(63)54-31(18-26-19-50-21-51-26)40(65)57-37(25(7)8)44(69)58-36(24(5)6)43(68)56-32(20-60)41(66)52-28(46(71)72)12-14-35(49)62/h19,21-25,27-33,36-37,60H,9-18,20,47H2,1-8H3,(H2,48,61)(H2,49,62)(H,50,51)(H,52,66)(...
AAVCIDYFYVXBJG-JVWLQIHWSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C46H77N13O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxypropanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C29H31N5O2S/c1-18-7-8-19(2)24(11-18)30-27(35)33-13-21-15-34(16-22(21)14-33)28-31-26(17-37-28)25-12-29(36-32-25)10-9-20-5-3-4-6-23(20)29/h3-8,11,17,21-22H,9-10,12-16H2,1-2H3,(H,30,35)/t21?,22?,29-/m1/s1
AAVDFALXVKJPPK-UQIPPQJZSA-N
[H]C12CN(CC1([H])CN(C2)C1=NC(=CS1)C1=NO[C@]2(CCC3=CC=CC=C23)C1)C(=O)NC1=C(C)C=CC(C)=C1
C29H31N5O2S
null
null
5-{4-[(1R)-2,3-dihydro-3'H-spiro[indene-1,2'-[1,5]oxazol]-4'-yl]-1,3-thiazol-2-yl}-N-(2,5-dimethylphenyl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
null
null
null
InChI=1S/C22H15Br2F3N6O/c1-11-10-16(33-31-19(23)20(24)32-33)12(2)29-17(11)13-6-3-4-8-15(13)30-21(34)14-7-5-9-28-18(14)22(25,26)27/h3-10H,1-2H3,(H,30,34)
AAVFIVLLNGTDEP-UHFFFAOYSA-N
CC1=C(N=C(C)C(=C1)N1N=C(Br)C(Br)=N1)C1=C(NC(=O)C2=C(N=CC=C2)C(F)(F)F)C=CC=C1
C22H15Br2F3N6O
null
null
N-{2-[5-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-3,6-dimethylpyridin-2-yl]phenyl}-2-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C32H50N2O5/c1-6-11-12-13-16-27-31(32(36)37)26(23-17-18-28-29(19-23)39-22-38-28)20-33(27)21-30(35)34(24(9-4)10-5)25(14-7-2)15-8-3/h6,11,17-19,24-27,31H,7-10,12-16,20-22H2,1-5H3,(H,36,37)/b11-6+/t26-,27+,31-/m1/s1
AAVFZUZDIXAFDP-PBLHJISFSA-N
CCCC(CCC)N(C(CC)CC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC\C=C\C)C(O)=O)C1=CC=C2OCOC2=C1
C32H50N2O5
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(heptan-4-yl)(pentan-3-yl)carbamoyl]methyl}-2-[(4E)-hex-4-en-1-yl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C22H20ClF3N2O4S/c1-4-33(30,31)20-9-15(32-13(2)3)6-8-19(20)28-12-17(23)16(10-21(28)29)18-7-5-14(11-27-18)22(24,25)26/h5-13H,4H2,1-3H3
AAVMTUGBKBEQHH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(OC(C)C)=C1)N1C=C(Cl)C(=CC1=O)C1=CC=C(C=N1)C(F)(F)F
C22H20ClF3N2O4S
null
null
5'-chloro-1'-[2-(ethanesulfonyl)-4-(propan-2-yloxy)phenyl]-5-(trifluoromethyl)-1',2'-dihydro-[2,4'-bipyridin]-2'-one
null
null
null
InChI=1S/C15H23NO2S/c1-3-4-5-6-7-8-13-16-19(17,18)15-11-9-14(2)10-12-15/h7-12,16H,3-6,13H2,1-2H3
AAVNKIVCLRAVOX-UHFFFAOYSA-N
CCCCCC=CCN[S](=O)(=O)C1=CC=C(C)C=C1
C15H23NO2S
null
null
4-methyl-N-(oct-2-en-1-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C22H22S2Si2.2C5H14P2.8CO.4Co/c1-25(2,3)13-11-21-17-23-15-19(21)9-7-8-10-20-16-24-18-22(20)12-14-26(4,5)6;2*1-6(2)5-7(3)4;8*1-2;;;;/h15-18H,1-6H3;2*5H2,1-4H3;;;;;;;;;;;;
AAVNQIORBMZOFC-UHFFFAOYSA-N
C[Si](C)(C)[C]12#[C]3(C4=CSC=C4C#CC#CC4=CSC=C4[C]45#[C]6([Si](C)(C)C)[Co]44(C#[O])(C#[O])[P](C)(C)C[P](C)(C)[Co]564(C#[O])C#[O])[Co]11(C#[O])(C#[O])[P](C)(C)C[P](C)(C)[Co]231(C#[O])C#[O]
C40H50Co4O8P4S2Si2
null
null
null
null
null
null
InChI=1S/C110H199N33O25S/c1-57(2)45-77(129-86(146)54-121-94(152)70(115)38-44-169-21)96(154)123-55-87(147)130-78(46-58(3)4)103(161)140-83(51-69-52-119-56-124-69)106(164)138-81(49-61(9)10)105(163)139-82(50-62(11)12)107(165)142-88(63(13)14)108(166)141-79(47-59(5)6)102(160)128-67(19)91(149)126-66(18)90(148)127-68(20)93(151...
AAVNUHYYDJEAFH-WFJWDZOISA-N
CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O...
C110H199N33O25S
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]acetamido}-4-methylpentanamido]acetamido}-4-methylpentanamido]-3-(1H-imidazol-5-yl)pr...
null
null
null
InChI=1S/C22H20ClN7O3/c1-12-10-26-11-29(12)13-3-5-17(15(23)7-13)27-22(32)20-9-18(21(25)31)28-30(20)19-6-4-14(33-2)8-16(19)24/h3-11H,24H2,1-2H3,(H2,25,31)(H,27,32)
AAVONMSZACDABN-UHFFFAOYSA-N
COC1=CC(N)=C(C=C1)N1N=C(C=C1C(=O)NC1=C(Cl)C=C(C=C1)N1C=NC=C1C)C(N)=O
C22H20ClN7O3
null
null
1-(2-amino-4-methoxyphenyl)-N5-[2-chloro-4-(5-methyl-1H-imidazol-1-yl)phenyl]-1H-pyrazole-3,5-dicarboxamide
null
null
null
InChI=1S/C22H15N5OS/c23-10-14-11-24-22(25-12-14)28-18-9-8-17(15-6-7-15)27-20(18)21-19(26-13-29-21)16-4-2-1-3-5-16/h1-5,8-9,11-13,15H,6-7H2
AAVRQOBTYRYEAP-UHFFFAOYSA-N
N#CC1=CN=C(OC2=C(N=C(C=C2)C2CC2)C2=C(N=CS2)C2=CC=CC=C2)N=C1
C22H15N5OS
null
null
2-{[6-cyclopropyl-2-(4-phenyl-1,3-thiazol-5-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C31H20Cl2F6N4O6/c1-17(30(34,35)36)14-24(44)48-28(19-10-6-3-7-11-19)49-29(45)40-26-21(13-12-18-8-4-2-5-9-18)27(43(46)47)41-42(26)25-22(32)15-20(16-23(25)33)31(37,38)39/h2-11,15-17,28H,14H2,1H3,(H,40,45)
AAVRTFDNGQVREV-UHFFFAOYSA-N
CC(CC(=O)OC(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)[N](=O)=O)C1=CC=CC=C1)C(F)(F)F
C31H20Cl2F6N4O6
null
null
[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-nitro-4-(2-phenylethynyl)-1H-pyrazol-5-yl}carbamoyl)oxy](phenyl)methyl 4,4,4-trifluoro-3-methylbutanoate
null
null
null
InChI=1S/C17H12BrNO4/c1-21-12-4-2-10(3-5-12)17-16(18)13-7-15-14(22-9-23-15)6-11(13)8-19(17)20/h2-8H,9H2,1H3
AAVXMSLKWAOIEJ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=[N](=O)C=C2C=C3OCOC3=CC2=C1Br
C17H12BrNO4
null
null
8-bromo-7-(4-methoxyphenyl)-2H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-6-one
null
null
null
InChI=1S/C22H15ClF3N3O3S2/c1-2-33(31)18-10-14(13-5-3-6-15(23)9-13)11-27-20(18)29-12-28-19-16(21(29)30)7-4-8-17(19)34(32)22(24,25)26/h3-12H,2H2,1H3
AAVXXMXFRAXBTJ-UHFFFAOYSA-N
CC[S](=O)C1=C(N=CC(=C1)C1=CC(Cl)=CC=C1)N1C=NC2=C(C=CC=C2C1=O)[S](=O)C(F)(F)F
C22H15ClF3N3O3S2
CCS(=O)C1=C(N=CC(=C1)C1=CC(Cl)=CC=C1)N1C=NC2=C(C=CC=C2C1=O)S(=O)C(F)(F)F
null
3-[5-(3-chlorophenyl)-3-(ethanesulfinyl)pyridin-2-yl]-8-trifluoromethanesulfinyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C25H17Cl2N3O3/c26-21-12-8-17(14-22(21)27)24-18(15-30(29-24)20-4-2-1-3-5-20)9-13-23(31)28-19-10-6-16(7-11-19)25(32)33/h1-15H,(H,28,31)(H,32,33)/b13-9-
AAVZSJVPGSNEFN-LCYFTJDESA-N
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=C(C=C3)Cl)Cl)/C=C\C(=O)NC4=CC=C(C=C4)C(=O)O
C25H17Cl2N3O3
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=C(C=C3)Cl)Cl)C=CC(=O)NC4=CC=C(C=C4)C(=O)O
4-[[(Z)-3-[3-(3,4-dichlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
4-[(2Z)-3-[3-(3,4-dichlorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enamido]benzoic acid
null
null
null
InChI=1S/C19H15F6N3O4S2/c1-2-34(29,30)16-13(6-14(33-16)32-11-4-3-5-26-7-11)15-27-8-12(9-28-15)31-10-18(21,22)17(20)19(23,24)25/h3-9,17H,2,10H2,1H3
AAWBNYWKGGURQJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(OC2=CN=CC=C2)S1)C1=NC=C(OCC(F)(F)C(F)C(F)(F)F)C=N1
C19H15F6N3O4S2
null
null
2-[2-(ethanesulfonyl)-5-(pyridin-3-yloxy)thiophen-3-yl]-5-(2,2,3,4,4,4-hexafluorobutoxy)pyrimidine
null
null
null
InChI=1S/C17H15F3N4O/c1-10(12-3-5-14(6-4-12)17(18,19)20)13-8-21-24(9-13)15-7-16(25)23-11(2)22-15/h3-10H,1-2H3,(H,22,23,25)/t10-/m1/s1
AAWGNKDWVZISBL-SNVBAGLBSA-N
CC1=NC(=CC(=O)N1)N2C=C(C=N2)[C@H](C)C3=CC=C(C=C3)C(F)(F)F
C17H15F3N4O
CC1=NC(=CC(=O)N1)N2C=C(C=N2)C(C)C3=CC=C(C=C3)C(F)(F)F
2-methyl-4-[4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]-1H-pyrimidin-6-one
2-methyl-6-{4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-1-yl}-1,4-dihydropyrimidin-4-one
null
{"wo":1}
null
InChI=1S/C15H15FO/c1-11(17)15(16)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11,15,17H,1H3/t11-,15-/m1/s1
AAWHNULPVHOJHF-UXYSATNRSA-N
C[C@@H](O)[C@@H](F)C1=CC=C(C=C1)C1=CC=CC=C1
C15H15FO
null
null
(1S,2R)-1-{[1,1'-biphenyl]-4-yl}-1-fluoropropan-2-ol
null
null
null
InChI=1S/C22H16F3N5O3/c1-29-8-7-17(28-29)20-27-11-16(19(32)15(10-26)18(31)12-5-6-12)21(33)30(20)14-4-2-3-13(9-14)22(23,24)25/h2-4,7-9,11-12,31H,5-6H2,1H3
AAWJBCNHOTWZHH-UHFFFAOYSA-N
CN1C=CC(=N1)C1=NC=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1C1=CC(=CC=C1)C(F)(F)F
C22H16F3N5O3
null
null
3-cyclopropyl-3-hydroxy-2-[2-(1-methyl-1H-pyrazol-3-yl)-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonyl]prop-2-enenitrile
null
null
null
InChI=1S/C25H20F5NO3/c1-25(2,3)34-22(32)13-31(24(33)23-20(29)11-16(27)12-21(23)30)17-6-4-5-14(9-17)18-8-7-15(26)10-19(18)28/h4-12H,13H2,1-3H3
AAWMNHTZOWZTDX-UHFFFAOYSA-N
CC(C)(C)OC(=O)CN(C1=CC=CC(=C1)C2=C(C=C(C=C2)F)F)C(=O)C3=C(C=C(C=C3F)F)F
C25H20F5NO3
CC(C)(C)OC(=O)CN(C1=CC=CC(=C1)C2=C(C=C(C=C2)F)F)C(=O)C3=C(C=C(C=C3F)F)F
tert-butyl 2-[3-(2,4-difluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
tert-butyl 2-(N-{2',4'-difluoro-[1,1'-biphenyl]-3-yl}-1-(2,4,6-trifluorophenyl)formamido)acetate
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0000179","CHEMONTID:0000041","CHEMONTID:0003098","CHEMONTID:0003100","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0001664","CHEMONTID:0001238","CHEMONTID:0002452","CHEMONTID:0001...
{"us":2}
null
InChI=1S/C18H14Cl3N3O2S/c1-2-24-17(12-4-3-11(19)6-14(12)21)22-23-18(24)27-8-10-5-15-16(7-13(10)20)26-9-25-15/h3-7H,2,8-9H2,1H3
AAWSCMUBNBJTGM-UHFFFAOYSA-N
CCN1C(SCC2=C(Cl)C=C3OCOC3=C2)=NN=C1C1=C(Cl)C=C(Cl)C=C1
C18H14Cl3N3O2S
null
null
3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C48H81N17O13/c1-24(2)18-31(62-39(71)26(5)49)45(77)65-35(23-66)41(73)57-22-36(67)59-34(21-37(68)69)43(75)58-27(6)40(72)63-33(20-28-12-8-7-9-13-28)46(78)64-32(19-25(3)4)44(76)61-30(15-11-17-56-48(53)54)42(74)60-29(38(50)70)14-10-16-55-47(51)52/h7-9,12-13,24-27,29-35,66H,10-11,14-23,49H2,1-6H3,(H2,50,70)(H,57,73)...
AAWUMFWWIRXGEQ-SSHAOPFUSA-N
CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
C48H81N17O13
null
null
(3S)-3-{2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-3-hydroxypropanamido]acetamido}-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C17H17BrN2/c1-12(2)17-15-9-8-14(18)10-16(15)20(19-17)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
AAWVNXUOKPEYGP-UHFFFAOYSA-N
CC(C)C1=NN(C2=C1C=CC(=C2)Br)CC3=CC=CC=C3
C17H17BrN2
CC(C)C1=NN(C2=C1C=CC(=C2)Br)CC3=CC=CC=C3
1-benzyl-6-bromo-3-propan-2-ylindazole
1-benzyl-6-bromo-3-(propan-2-yl)-1H-indazole
null
null
null
InChI=1S/C27H26ClF3N4O3S/c1-15-9-17(28)10-20(24(15)38-22-4-6-32-12-16(22)2)19-3-7-33-21-11-18(39-25(19)21)13-35-23(36)5-8-34(26(35)37)14-27(29,30)31/h3,5,7-11,16,22,32H,4,6,12-14H2,1-2H3/t16-,22+/m0/s1
AAWWECJHPHXAGX-KSFYIVLOSA-N
C[C@H]1CNCC[C@H]1OC2=C(C=C(C=C2C)Cl)C3=C4C(=NC=C3)C=C(S4)CN5C(=O)C=CN(C5=O)CC(F)(F)F
C27H26ClF3N4O3S
CC1CNCCC1OC2=C(C=C(C=C2C)Cl)C3=C4C(=NC=C3)C=C(S4)CN5C(=O)C=CN(C5=O)CC(F)(F)F
3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
3-{[7-(5-chloro-3-methyl-2-{[(3S,4R)-3-methylpiperidin-4-yl]oxy}phenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C15H11ClF2N2OS/c1-8-19-15(16)14(13-9(17)4-3-5-10(13)18)20(8)11-6-7-12(21-2)22-11/h3-7H,1-2H3
AAWWSLPLPGNJAG-UHFFFAOYSA-N
COC1=CC=C(S1)N1C(C)=NC(Cl)=C1C1=C(F)C=CC=C1F
C15H11ClF2N2OS
null
null
4-chloro-5-(2,6-difluorophenyl)-1-(5-methoxythiophen-2-yl)-2-methyl-1H-imidazole
null
null
null
InChI=1S/C13H22O4/c1-10-5-7-13(6-3-4-8-16-13)17-11(10)9-12(14)15-2/h10-11H,3-9H2,1-2H3
AAXIKUUIGKZRRD-UHFFFAOYSA-N
COC(=O)CC1OC2(CCCCO2)CCC1C
C13H22O4
null
null
methyl 2-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}acetate
null
null
null
InChI=1S/C28H36/c1-4-7-20-25-24(15-6-3)27(22-16-11-9-12-17-22)26(21-8-5-2)28(25)23-18-13-10-14-19-23/h9-14,16-19,25H,4-8,15,20-21H2,1-3H3
AAXWEVJICVLNLC-UHFFFAOYSA-N
CCCCC1C(CCC)=C(C(CCCC)=C1C1=CC=CC=C1)C1=CC=CC=C1
C28H36
CCCCC1C(CCC)=C(C(CCCC)=C1C1=CC=CC=C1)C1=CC=CC=C1
(2,5-dibutyl-3-phenyl-4-propylcyclopenta-1,3-dien-1-yl)benzene
(2,5-dibutyl-3-phenyl-4-propylcyclopenta-1,3-dien-1-yl)benzene
null
null
null
InChI=1S/C21H20FN3O4/c1-13-3-4-14(11-20(13)29-24-21(26)27-2)18-7-8-25(23-18)17-5-6-19-15(10-17)9-16(22)12-28-19/h3-8,10-11,16H,9,12H2,1-2H3,(H,24,26)
AAXWTGIERNHMRJ-UHFFFAOYSA-N
COC(=O)NOC1=C(C)C=CC(=C1)C1=NN(C=C1)C1=CC=C2OCC(F)CC2=C1
C21H20FN3O4
null
null
methyl N-{5-[1-(3-fluoro-3,4-dihydro-2H-1-benzopyran-6-yl)-1H-pyrazol-3-yl]-2-methylphenoxy}carbamate
null
null
null
InChI=1S/C40H72N14O14S/c1-18(2)29(53-31(59)21(42)17-69)37(65)50-23(10-8-14-46-40(44)45)33(61)51-25(15-27(43)56)35(63)54-30(19(3)4)38(66)49-22(9-6-7-13-41)32(60)48-24(11-12-28(57)58)34(62)52-26(16-55)36(64)47-20(5)39(67)68/h18-26,29-30,55,69H,6-17,41-42H2,1-5H3,(H2,43,56)(H,47,64)(H,48,60)(H,49,66)(H,50,65)(H,51,61)(H,5...
AAXXODDMDWSEHR-ZFKBFIRQSA-N
CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(O)=O
C40H72N14O14S
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-3-methylbutanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C22H13Br2F3N4O/c23-15-7-3-1-5-13(15)21(32)30-16-8-4-2-6-14(16)17-9-10-18(20(24)29-17)31-19(11-12-28-31)22(25,26)27/h1-12H,(H,30,32)
AAXYUCBDBANHHM-UHFFFAOYSA-N
FC(F)(F)C1=CC=NN1C1=CC=C(N=C1Br)C1=C(NC(=O)C2=C(Br)C=CC=C2)C=CC=C1
C22H13Br2F3N4O
null
null
2-bromo-N-(2-{6-bromo-5-[5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenyl)benzamide
null
null
null
InChI=1S/C44H58N6O9S/c1-11-25-20-44(25,38(54)55)49-36(52)30-18-26(22-50(30)37(53)35(42(6,7)8)48-40(56)59-43(9)16-12-13-17-43)58-32-19-28(45-34-24(2)31(57-10)15-14-27(32)34)29-23-60-39(46-29)47-33(51)21-41(3,4)5/h11,14-15,19,23,25-26,30,35H,1,12-13,16-18,20-22H2,2-10H3,(H,48,56)(H,49,52)(H,54,55)(H,46,47,51)/t25-,26-,30...
AAXZVMISXAXBOP-VGSYNAPPSA-N
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC4(CCCC4)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)O)C6=CSC(=N6)NC(=O)CC(C)(C)C)OC
C44H58N6O9S
CC1=C(C=CC2=C1N=C(C=C2OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC4(CCCC4)C)C(=O)NC5(CC5C=C)C(=O)O)C6=CSC(=N6)NC(=O)CC(C)(C)C)OC
trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopentyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
(1R,2S)-1-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-({[(1-methylcyclopentyl)oxy]carbonyl}amino)butanoyl]-4-({2-[2-(3,3-dimethylbutanamido)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl}oxy)pyrrolidine-2-amido]-2-ethenylcyclopropane-1-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0004310","CHEMONTID:0004148","CHEMONTID:0004322","CHEMONTID:0002309","CHEMONTID:0001253","CHEMONTID:0000138","CHEMONTID:0003023","CHEMONTID:0003282","CHEMONTID:0002256","CHEMONTID:0000128","CHEMONTID:0002634","CHEMONTID:0000331","CHEMONTID:0002...
{"us":6}
null
InChI=1S/C37H40O5/c38-36(39)13-7-4-10-30(26-31-21-24-34(25-22-31)37(40)41)20-23-33-11-5-6-12-35(33)42-27-32-18-16-29(17-19-32)15-14-28-8-2-1-3-9-28/h1-3,5-6,8-9,11-12,16-19,21-22,24-25,30H,4,7,10,13-15,20,23,26-27H2,(H,38,39)(H,40,41)
AAYAMNOAYJERIL-UHFFFAOYSA-N
C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCC(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O
C37H40O5
C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCC(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O
4-[6-carboxy-2-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]hexyl]benzoic acid
4-{6-carboxy-2-[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]hexyl}benzoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000253","CHEMONTID:0002565","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003086","CHEMONTID:0000321","CHEMONTID:0000338","CHEMONTID:0000128","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"us":2}
null
InChI=1S/C21H21F6N5O4S/c22-20(23,24)19(34,21(25,26)27)15-11-14(3-1-2-10-33)18(30-12-15)31-6-8-32(9-7-31)37(35,36)16-4-5-17(28)29-13-16/h4-5,11-13,33-34H,2,6-10H2,(H2,28,29)
AAYMCJNHVXSVMI-UHFFFAOYSA-N
C1CN(CCN1C2=C(C=C(C=N2)C(C(F)(F)F)(C(F)(F)F)O)C#CCCO)S(=O)(=O)C3=CN=C(C=C3)N
C21H21F6N5O4S
C1CN(CCN1C2=C(C=C(C=N2)C(C(F)(F)F)(C(F)(F)F)O)C#CCCO)S(=O)(=O)C3=CN=C(C=C3)N
4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-1-ol
4-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl)but-3-yn-1-ol
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001861","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0001157","CHEMONTID:0002609","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:000151...
null
null
InChI=1S/C28H31BrN4O5/c1-38-23-12-11-17(29)14-20(23)27-26-19(18-8-5-6-9-21(18)30-26)15-22-28(36)32(16-25(35)33(22)27)13-7-3-2-4-10-24(34)31-37/h5-6,8-9,11-12,14,22,27,30,37H,2-4,7,10,13,15-16H2,1H3,(H,31,34)/t22-,27-/m0/s1
AAYOETUVWPPWFB-CUNXSJBXSA-N
[H][C@@]12CC3=C(NC4=CC=CC=C34)[C@@H](N1C(=O)CN(CCCCCCC(=O)NO)C2=O)C1=C(OC)C=CC(Br)=C1
C28H31BrN4O5
[H]C12CC3=C(NC4=CC=CC=C34)C(N1C(=O)CN(CCCCCCC(=O)NO)C2=O)C1=C(OC)C=CC(Br)=C1
null
7-[(2S,8S)-2-(5-bromo-2-methoxyphenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraen-6-yl]-N-hydroxyheptanamide
null
null
null
InChI=1S/C20H18N2/c1-2-3-4-16-9-11-19(12-10-16)20(15-22)13-17-5-7-18(14-21)8-6-17/h5-13H,2-4H2,1H3
AAYQXXXKVKZOEP-UHFFFAOYSA-N
CCCCC1=CC=C(C=C1)C(=CC1=CC=C(C=C1)C#N)C#N
C20H18N2
null
null
4-[2-(4-butylphenyl)-2-cyanoeth-1-en-1-yl]benzonitrile
null
null
null
InChI=1S/C53H49N/c1-32-18-22-39(26-34(32)3)54(40-23-19-33(2)35(4)27-40)41-30-46(37-20-24-44-42-14-10-12-16-48(42)52(6,7)50(44)28-37)36(5)47(31-41)38-21-25-45-43-15-11-13-17-49(43)53(8,9)51(45)29-38/h10-31H,1-9H3
AAYYGBTWGQOZQE-UHFFFAOYSA-N
CC1=C(C=C(C=C1)N(C2=CC(=C(C=C2)C)C)C3=CC(=C(C(=C3)C4=CC5=C(C=C4)C6=CC=CC=C6C5(C)C)C)C7=CC8=C(C=C7)C9=CC=CC=C9C8(C)C)C
C53H49N
CC1=C(C=C(C=C1)N(C2=CC(=C(C=C2)C)C)C3=CC(=C(C(=C3)C4=CC5=C(C=C4)C6=CC=CC=C6C5(C)C)C)C7=CC8=C(C=C7)C9=CC=CC=C9C8(C)C)C
3,5-bis(9,9-dimethylfluoren-2-yl)-N,N-bis(3,4-dimethylphenyl)-4-methylaniline
3,5-bis(9,9-dimethyl-9H-fluoren-2-yl)-N,N-bis(3,4-dimethylphenyl)-4-methylaniline
{"intermediateNodes":["CHEMONTID:0002452"],"alternativeParents":["CHEMONTID:0000020","CHEMONTID:0004210","CHEMONTID:0000284","CHEMONTID:0003964","CHEMONTID:0004150"],"substituents":["Tertiary aromatic amine","Fluorene","O-xylene","Xylene","Aminotoluene","Aniline or substituted anilines","Toluene","Benzenoid","Monocycli...
{"us":4}
null
InChI=1S/C33H26ClN5O4S/c1-44(42,43)29-18-22-8-3-2-7-21(22)17-28(29)39-32-25(31(36-39)23-9-6-14-35-20-23)13-16-38(33(32)41)27-12-11-24(19-26(27)34)37-15-5-4-10-30(37)40/h2-3,6-9,11-14,16-20H,4-5,10,15H2,1H3
AAYYTXHTKGQLCS-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC2=C(C=CC=C2)C=C1N1N=C(C2=C1C(=O)N(C=C2)C1=C(Cl)C=C(C=C1)N1CCCCC1=O)C1=CN=CC=C1
C33H26ClN5O4S
CS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1N1N=C(C2=C1C(=O)N(C=C2)C1=C(Cl)C=C(C=C1)N1CCCCC1=O)C1=CN=CC=C1
null
1-{3-chloro-4-[1-(3-methanesulfonylnaphthalen-2-yl)-7-oxo-3-(pyridin-3-yl)-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}piperidin-2-one
null
null
null
InChI=1S/C22H45NO6S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)23(20(2)18-24)21(3)19-29-30(26,27)28;/h20-21,24H,4-19H2,1-3H3,(H,26,27,28);
AAZANHANAPBYPK-UHFFFAOYSA-N
[Na].CCCCCCCCCCCCCCCC(=O)N(C(C)CO)C(C)CO[S](O)(=O)=O
C22H45NNaO6S
null
null
{2-[N-(1-hydroxypropan-2-yl)hexadecanamido]propoxy}sulfonic acid sodium
null
null
null
InChI=1S/C20H15N5O2S/c1-27-13-7-16(11-2-3-12(26)6-11)24-17(8-13)19-14(10-21)15(22)9-18(25-19)20-23-4-5-28-20/h4-9H,2-3H2,1H3,(H2,22,25)
AAZCQRZSBGYDFO-UHFFFAOYSA-N
COC1=CC(=NC(=C1)C2=CC(=O)CC2)C3=C(C(=CC(=N3)C4=NC=CS4)N)C#N
C20H15N5O2S
COC1=CC(=NC(=C1)C2=CC(=O)CC2)C3=C(C(=CC(=N3)C4=NC=CS4)N)C#N
4-amino-2-[4-methoxy-6-(3-oxocyclopenten-1-yl)pyridin-2-yl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
4-amino-4'-methoxy-6'-(3-oxocyclopent-1-en-1-yl)-6-(1,3-thiazol-2-yl)-[2,2'-bipyridine]-3-carbonitrile
null
null
null
InChI=1S/C14H22O2/c1-7-14(6,10-8-9-11(2)3)13(15)16-12(4)5/h1,9,12H,8,10H2,2-6H3
AAZDIEQZDPZYND-UHFFFAOYSA-N
CC(C)OC(=O)C(C)(CCC=C(C)C)C#C
C14H22O2
null
null
propan-2-yl 2-ethynyl-2,6-dimethylhept-5-enoate
null
null
null
InChI=1S/C29H34N6O6/c1-3-5-10-26(38)40-34-28(30)20-12-16-22(17-13-20)32-24(36)8-7-9-25(37)33-23-18-14-21(15-19-23)29(31)35-41-27(39)11-6-4-2/h3-4,12-19H,1-2,5-11H2,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37)
AAZJSSHNRRDRRF-UHFFFAOYSA-N
C=CCCC(=O)O/N=C(/N)\C1=CC=C(C=C1)NC(=O)CCCC(=O)NC2=CC=C(C=C2)/C(=N\OC(=O)CCC=C)/N
C29H34N6O6
C=CCCC(=O)ON=C(C1=CC=C(C=C1)NC(=O)CCCC(=O)NC2=CC=C(C=C2)C(=NOC(=O)CCC=C)N)N
[(E)-[amino-[4-[[5-oxo-5-[4-[(E)-N'-pent-4-enoyloxycarbamimidoyl]anilino]pentanoyl]amino]phenyl]methylidene]amino] pent-4-enoate
{4-[4-({4-[N-(pent-4-enoyloxy)carbamimidoyl]phenyl}carbamoyl)butanamido]phenyl}methanimidamido pent-4-enoate
{"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0000331","CHEMONTID:0000346","CHEMONTID:0001663","CHEMONTID:0000007","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000285","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"us":1}
null
InChI=1S/C38H24N2/c1-2-10-25(11-3-1)28-22-23-32-36(24-28)40-35-17-9-6-14-31(35)38(32)27-20-18-26(19-21-27)37-29-12-4-7-15-33(29)39-34-16-8-5-13-30(34)37/h1-24H
AAZOEXLQBDQMNQ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC2=C(C=C1)C(C1=CC=C(C=C1)C1=C3C=CC=CC3=NC3=C1C=CC=C3)=C1C=CC=CC1=N2
C38H24N2
null
null
9-[4-(acridin-9-yl)phenyl]-3-phenylacridine
null
null
null
InChI=1S/C16H28O2/c1-5-12(6-2)14(17)11-15(18)13-7-9-16(3,4)10-8-13/h12-13H,5-11H2,1-4H3
AAZPZBZOGWUOQY-UHFFFAOYSA-N
CCC(CC)C(=O)CC(=O)C1CCC(C)(C)CC1
C16H28O2
null
null
1-(4,4-dimethylcyclohexyl)-4-ethylhexane-1,3-dione
null
null
null
InChI=1S/C43H75N11O16S/c1-19(2)16-28(39(65)51-29(17-20(3)4)40(66)54-33(24(8)56)42(68)50-26(11-13-32(58)59)36(62)47-23(7)43(69)70)52-41(67)30(18-55)53-35(61)22(6)46-37(63)27(14-15-71-9)49-38(64)25(10-12-31(45)57)48-34(60)21(5)44/h19-30,33,55-56H,10-18,44H2,1-9H3,(H2,45,57)(H,46,63)(H,47,62)(H,48,60)(H,49,64)(H,50,68)(H,...
AAZRDUJOURKUME-ZNVYVHDSSA-N
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(O)=O
C43H75N11O16S
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanamido]-4-(methylsulfanyl)butanamido]propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C22H21FN2.C13H13ClN4O2S/c1-21(2)19-16(9-7-10-17(19)23)20(25-22(21,3)4)15-12-14-8-5-6-11-18(14)24-13-15;1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h5-13H,1-4H3;4-7H,1-3H3
AAZSMZOKWXVDPE-UHFFFAOYSA-N
CN(C)[S](=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N.CC1(C)N=C(C2=CC3=C(C=CC=C3)N=C2)C2=CC=CC(F)=C2C1(C)C
C35H34ClFN6O2S
null
null
3-(5-fluoro-3,3,4,4-tetramethyl-3,4-dihydroisoquinolin-1-yl)quinoline; 4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide
null
null
null
InChI=1S/C19H16ClFN2O4/c1-4-26-19(25)27-16-15(18(24)23(3)22-17(16)20)13-10(2)8-9-11-6-5-7-12(21)14(11)13/h5-9H,4H2,1-3H3
AAZTVUAIFWMAAK-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1Cl)C1=C(C)C=CC2=C1C(F)=CC=C2
C19H16ClFN2O4
null
null
3-chloro-5-(8-fluoro-2-methylnaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C18H16ClFN2O2.C13H16F3N3O4/c19-12-5-3-4-11(10-12)13-8-9-21-17(23)16(13)18(24)22-15-7-2-1-6-14(15)20;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h1-7,10,13,16H,8-9H2,(H,21,23)(H,22,24);7-8H,3-6H2,1-2H3
AAZWAUGSOJSYDN-UHFFFAOYSA-N
CCCN(CCC)C1=C(C=C(C=C1[N](=O)=O)C(F)(F)F)[N](=O)=O.FC1=C(NC(=O)C2C(CCNC2=O)C2=CC(Cl)=CC=C2)C=CC=C1
C31H32ClF4N5O6
null
null
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline; 4-(3-chlorophenyl)-N-(2-fluorophenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C16H15ClO2/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
AAZZDRBXFHKJNG-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)OCCCC1=CC=CC=C1
C16H15ClO2
C1=CC=C(C=C1)CCCOC(=O)C2=CC=C(C=C2)Cl
3-phenylpropyl 4-chlorobenzoate
3-phenylpropyl 4-chlorobenzoate
{"alternativeparents":["CHEMONTID:0003100","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001350","intermediatenodes":[],"kingdom":...
{"wo":2}
null
InChI=1S/C12H14O/c1-3-9-13-10-12-7-5-11(4-2)6-8-12/h3-8H,1-2,9-10H2
AAZZDTIPFNPWAG-UHFFFAOYSA-N
C=CCOCC1=CC=C(C=C)C=C1
C12H14O
C=CCOCC1=CC=C(C=C1)C=C
1-ethenyl-4-(prop-2-enoxymethyl)benzene
1-ethenyl-4-[(prop-2-en-1-yloxy)methyl]benzene
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0002542","substituents":["Benzylether","Styrene","Ether","Dialkyl eth...
{"de":1,"ep":2,"jp":2,"us":1}
null
InChI=1S/C19H13ClF4N6O3S/c1-29-18(31)30(28-27-29)15-10(11(20)4-5-12(15)21)7-33-17-25-13(8-34-17)9-3-6-14(19(22,23)24)26-16(9)32-2/h3-6,8H,7H2,1-2H3
ABADIPQMKYBAGU-UHFFFAOYSA-N
COC1=C(C=CC(=N1)C(F)(F)F)C1=CSC(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2Cl)=N1
C19H13ClF4N6O3S
null
null
1-{3-chloro-6-fluoro-2-[({4-[2-methoxy-6-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H15Cl3FN3/c1-3-5-9(6-4-2)12-13(16(19)23-22-15(12)18)14-11(17)7-10(20)8-21-14/h5,7-8H,3-4,6H2,1-2H3
ABADSVGRTOZVRK-UHFFFAOYSA-N
CCCC(=CCC)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(F)C=N1
C16H15Cl3FN3
null
null
3,6-dichloro-4-(3-chloro-5-fluoropyridin-2-yl)-5-(hept-3-en-4-yl)pyridazine
null
null
null
InChI=1S/C26H30F2N6OS/c1-7-17-13-22(16(4)12-19(17)24-18(8-2)23(25(27)28)29-32(24)5)36-14-20-15(3)10-9-11-21(20)34-26(35)33(6)30-31-34/h9-13,25H,7-8,14H2,1-6H3
ABAKEHXQRNIGRS-UHFFFAOYSA-N
CCC1=C(N(C)N=C1C(F)F)C1=C(CC)C=C(SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(C)=C1
C26H30F2N6OS
null
null
1-{2-[({4-[3-(difluoromethyl)-4-ethyl-1-methyl-1H-pyrazol-5-yl]-5-ethyl-2-methylphenyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H19FN4O4/c1-3-5-14(23)26-13-10-20-22(6-4-2)17(25)15(13)16(24)21-12-7-11(18)8-19-9-12/h7-10H,3-6H2,1-2H3,(H,21,24)
ABALQGYEFOJSCA-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)CCC)=C(C(=O)NC2=CN=CC(F)=C2)C1=O
C17H19FN4O4
null
null
5-[(5-fluoropyridin-3-yl)carbamoyl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl butanoate
null
null
null
InChI=1S/C17H14ClN7.C7H3Br2NO/c18-15-14-6-2-4-8-24(14)23-17(15)25-16(12(9-19)10-22-25)21-11-13-5-1-3-7-20-13;8-5-1-4(3-10)2-6(9)7(5)11/h1,3,5,7,10-11H,2,4,6,8H2;1-2,11H
ABANAVUUIKBLFN-UHFFFAOYSA-N
OC1=C(Br)C=C(C=C1Br)C#N.ClC1=C2CCCCN2N=C1N1N=CC(C#N)=C1N=CC1=CC=CC=N1
C24H17Br2ClN8O
null
null
1-{3-chloro-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}-5-{[(pyridin-2-yl)methylidene]amino}-1H-pyrazole-4-carbonitrile; 3,5-dibromo-4-hydroxybenzonitrile
null
null
null
InChI=1S/C16H13ClF3N5O/c1-3-25(2)9-23-14-10(7-21)8-22-15(24-14)26-11-4-5-13(17)12(6-11)16(18,19)20/h4-6,8-9H,3H2,1-2H3
ABANXOJVZMKDMK-UHFFFAOYSA-N
CCN(C)C=NC1=NC(OC2=CC(=C(Cl)C=C2)C(F)(F)F)=NC=C1C#N
C16H13ClF3N5O
null
null
N'-{2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-cyanopyrimidin-4-yl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C40H47ClF5N7O5S/c1-20-17-53(36(55)58-38(6,7)8)21(2)16-52(20)32-24-14-25(40(44,45)46)27(23-10-11-26(43)31-30(23)48-34(59-31)50-35(54)57-37(3,4)5)28(41)29(24)47-33(49-32)56-19-39-12-9-13-51(39)18-22(42)15-39/h10-11,14,20-22H,9,12-13,15-19H2,1-8H3,(H,48,50,54)/t20-,21+,22+,39-/m0/s1
ABAOFNBMRPJLMG-VGPIPCKGSA-N
C[C@@H]1CN([C@H](CN1C(=O)OC(C)(C)C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(C=C4)F)SC(=N5)NC(=O)OC(C)(C)C)Cl)OC[C@@]67CCCN6C[C@@H](C7)F
C40H47ClF5N7O5S
CC1CN(C(CN1C(=O)OC(C)(C)C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(C=C4)F)SC(=N5)NC(=O)OC(C)(C)C)Cl)OCC67CCCN6CC(C7)F
tert-butyl (2R,5S)-4-[8-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
tert-butyl (2R,5S)-4-(2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-(2-{[(tert-butoxy)carbonyl]amino}-7-fluoro-1,3-benzothiazol-4-yl)-8-chloro-6-(trifluoromethyl)quinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
null
null
null
InChI=1S/C17H19N9O5S2/c18-6-9(27)7-22-33(30,31)13-5-4-10(11-2-1-3-12-15(11)21-8-20-12)14(16(13)32(19,28)29)17-23-25-26-24-17/h1-5,8-9,22,27H,6-7,18H2,(H,20,21)(H2,19,28,29)(H,23,24,25,26)/t9-/m0/s1
ABAPJYDJVJVZSN-VIFPVBQESA-N
C1=CC(=C2C(=C1)NC=N2)C3=C(C(=C(C=C3)S(=O)(=O)NC[C@H](CN)O)S(=O)(=O)N)C4=NNN=N4
C17H19N9O5S2
C1=CC(=C2C(=C1)NC=N2)C3=C(C(=C(C=C3)S(=O)(=O)NCC(CN)O)S(=O)(=O)N)C4=NNN=N4
1-N-[(2S)-3-amino-2-hydroxypropyl]-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
N1-[(2S)-3-amino-2-hydroxypropyl]-4-(1H-1,3-benzodiazol-7-yl)-3-(1H-1,2,3,4-tetrazol-5-yl)benzene-1,2-disulfonamide
null
null
null
InChI=1S/C22H23BrF3NO6S/c1-3-9-27-16(29)10-33-21-13(23)8-7-12(19(21)22(24,25)26)20(31)18-14(28)5-4-6-15(18)34-11-17(30)32-2/h7-8H,3-6,9-11H2,1-2H3,(H,27,29)
ABATXKAMVMNSRJ-UHFFFAOYSA-N
CCCNC(=O)COC1=C(Br)C=CC(C(=O)C2=C(CCCC2=O)SCC(=O)OC)=C1C(F)(F)F
C22H23BrF3NO6S
CCCNC(=O)COC1=C(Br)C=CC(C(=O)C2=C(CCCC2=O)SCC(=O)OC)=C1C(F)(F)F
null
methyl 2-[(2-{4-bromo-3-[(propylcarbamoyl)methoxy]-2-(trifluoromethyl)benzoyl}-3-oxocyclohex-1-en-1-yl)sulfanyl]acetate
null
null
null
InChI=1S/C22H30N4/c1-13-9-15(3)25(23-13)11-21-17(5)19(7)22(20(8)18(21)6)12-26-16(4)10-14(2)24-26/h9-10H,11-12H2,1-8H3
ABBBAFUZRHSKIB-UHFFFAOYSA-N
CC1=CC(=NN1CC2=C(C(=C(C(=C2C)C)CN3C(=CC(=N3)C)C)C)C)C
C22H30N4
CC1=CC(=NN1CC2=C(C(=C(C(=C2C)C)CN3C(=CC(=N3)C)C)C)C)C
1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]-2,3,5,6-tetramethylphenyl]methyl]-3,5-dimethylpyrazole
1-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2,3,5,6-tetramethylphenyl}methyl)-3,5-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C28H42N2O4/c1-2-34-28(33)22-29(20-9-8-14-23-12-4-3-5-13-23)26(31)18-10-19-27(32)30-21-11-16-24-15-6-7-17-25(24)30/h3-5,12-13,24-25H,2,6-11,14-22H2,1H3
ABBHPPQQSBRITM-UHFFFAOYSA-N
CCOC(=O)CN(CCCCC1=CC=CC=C1)C(=O)CCCC(=O)N1CCCC2CCCCC12
C28H42N2O4
CCOC(=O)CN(CCCCC1=CC=CC=C1)C(=O)CCCC(=O)N2CCCC3C2CCCC3
ethyl 2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]-(4-phenylbutyl)amino]acetate
ethyl 2-[5-(decahydroquinolin-1-yl)-5-oxo-N-(4-phenylbutyl)pentanamido]acetate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0000014","CHEMONTID:0003787","CHEMONTID:0000335","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"us":4}
null
InChI=1S/C15H19ClF3NO2/c1-2-8-20-9-6-14(21,7-10-20)11-4-3-5-12(13(11)16)22-15(17,18)19/h3-5,21H,2,6-10H2,1H3
ABBQSQXTWHSEGZ-UHFFFAOYSA-N
CCCN1CCC(CC1)(C2=C(C(=CC=C2)OC(F)(F)F)Cl)O
C15H19ClF3NO2
CCCN1CCC(CC1)(C2=C(C(=CC=C2)OC(F)(F)F)Cl)O
4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-propylpiperidin-4-ol
4-[2-chloro-3-(trifluoromethoxy)phenyl]-1-propylpiperidin-4-ol
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0001670","CHEMONTID:0004160","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000303","...
{"ca":1,"cn":2,"ep":2,"jp":1,"us":2,"wo":1}
null
InChI=1S/C38H47N3O3.3ClH/c1-42-36-25-31(26-37(43-2)38(36)44-29-30-13-6-3-7-14-30)27-39-21-12-22-40-34-19-23-41(24-20-34)28-35(32-15-8-4-9-16-32)33-17-10-5-11-18-33;;;/h3-11,13-18,25-26,34-35,39-40H,12,19-24,27-29H2,1-2H3;3*1H
ABBVHCXQHLMEOY-UHFFFAOYSA-N
COC1=CC(CNCCCNC2CCN(CC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)=CC(OC)=C1OCC1=CC=CC=C1.Cl.Cl.Cl
C38H50Cl3N3O3
null
null
N-[3-({[4-(benzyloxy)-3,5-dimethoxyphenyl]methyl}amino)propyl]-1-(2,2-diphenylethyl)piperidin-4-amine trihydrochloride
null
null
null
InChI=1S/C70H54N4/c1-41-20-42(2)25-56(24-41)51-12-16-64-60(35-51)61-36-52(57-26-43(3)21-44(4)27-57)13-17-65(61)73(64)68-33-50(40-72)34-69(70(68)55-11-9-10-49(32-55)39-71)74-66-18-14-53(58-28-45(5)22-46(6)29-58)37-62(66)63-38-54(15-19-67(63)74)59-30-47(7)23-48(8)31-59/h9-38H,1-8H3
ABBWEHQKTWBPJL-UHFFFAOYSA-N
CC1=CC(=CC(=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6C7=CC=CC(=C7)C#N)N8C9=C(C=C(C=C9)C1=CC(=CC(=C1)C)C)C1=C8C=CC(=C1)C1=CC(=CC(=C1)C)C)C#N)C
C70H54N4
CC1=CC(=CC(=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6C7=CC=CC(=C7)C#N)N8C9=C(C=C(C=C9)C1=CC(=CC(=C1)C)C)C1=C8C=CC(=C1)C1=CC(=CC(=C1)C)C)C#N)C
3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
2',6'-bis[3,6-bis(3,5-dimethylphenyl)-9H-carbazol-9-yl]-[1,1'-biphenyl]-3,4'-dicarbonitrile
null
null
null
InChI=1S/C8H11N3O2S/c1-4-5(6(12)9-2)14-8(11-4)7(13)10-3/h1-3H3,(H,9,12)(H,10,13)
ABBYDTCYBQGTJG-UHFFFAOYSA-N
CNC(=O)C1=NC(C)=C(S1)C(=O)NC
C8H11N3O2S
CC1=C(SC(=N1)C(=O)NC)C(=O)NC
2-N,5-N,4-trimethyl-1,3-thiazole-2,5-dicarboxamide
N2,N4,5-trimethyl-1,3-thiazole-2,5-dicarboxamide
null
null
null
InChI=1S/C15H16N4O2/c1-21-14-4-2-3-13(17-14)15(20)19-18-12-7-8-16-9-11(12)10-5-6-10/h2-4,7-10H,5-6H2,1H3,(H,16,18)(H,19,20)
ABBZTCARRQGCBL-UHFFFAOYSA-N
COC1=NC(=CC=C1)C(=O)NNC1=CC=NC=C1C1CC1
C15H16N4O2
null
null
N'-(3-cyclopropylpyridin-4-yl)-6-methoxypyridine-2-carbohydrazide
null
null
null
InChI=1S/C29H25N2.2C13H12N.Ir/c1-29(2,3)18-26-20-31-28(17-27(26)23-14-12-21(19-30)13-15-23)25-11-7-10-24(16-25)22-8-5-4-6-9-22;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h4-10,12-17,20H,18H2,1-3H3;2*3-6,8-9H,1-2H3;/q3*-1;+3/i17D,20D;2*3D,4D,5D,6D,8D,9D;
ABCAIIIHEGLZAN-ZCWPMHLLSA-N
C1(=[N]2C(C3=C([2H])C([2H])=C([2H])C(=[C-]3[Ir+3]2234[C-]5=CC=C(C6=CC=CC=C6)C=C5C5=C(C(C6=CC=C(C=C6)C#N)=C(C(=[N]25)[2H])CC(C)(C)C)[2H])[2H])=C(C(=C1C)C)[2H])[2H].C1(=[N]3C(C2=C([2H])C([2H])=C([2H])C(=[C-]42)[2H])=C(C(=C1C)C)[2H])[2H]
C55H49IrN4
null
null
null
null
null
null
InChI=1S/C8H17N3O4/c9-3-1-2-6(8(14)15)11-7(13)5(10)4-12/h5-6,12H,1-4,9-10H2,(H,11,13)(H,14,15)/t5-,6-/m0/s1
ABCAQJWKEJVBLJ-WDSKDSINSA-N
C(C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)CN
C8H17N3O4
C(CC(C(=O)O)NC(=O)C(CO)N)CN
(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]pentanoic acid
(2S)-5-amino-2-[(2S)-2-amino-3-hydroxypropanamido]pentanoic acid
null
{"cn":2,"jp":1,"us":2,"wo":5}
null
InChI=1S/C41H66N12O15S/c1-18(2)13-24(42)34(61)49-26(14-22-8-10-23(56)11-9-22)37(64)52-31(20(4)54)39(66)50-27(15-30(58)59)35(62)46-16-29(57)47-19(3)33(60)51-28(17-69)38(65)48-25(7-6-12-45-41(43)44)36(63)53-32(21(5)55)40(67)68/h8-11,18-21,24-28,31-32,54-56,69H,6-7,12-17,42H2,1-5H3,(H,46,62)(H,47,57)(H,48,65)(H,49,61)(H,5...
ABCDWTYWRNZFBI-VOYQEWCPSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C41H66N12O15S
null
null
(2S,3R)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-carboxypropanamido]acetamido}propanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C18H11F5N4O4/c19-17(20)31-12-5-3-11(4-6-12)30-16-13(8-14(25-26-16)18(21,22)23)15(28)24-10-2-1-7-27(29)9-10/h1-9,17H,(H,24,28)
ABCFUWVMAHQDNR-UHFFFAOYSA-N
FC(F)OC1=CC=C(OC2=C(C=C(N=N2)C(F)(F)F)C(=O)NC2=C[N](=O)=CC=C2)C=C1
C18H11F5N4O4
null
null
3-[4-(difluoromethoxy)phenoxy]-N-(1-oxo-1λ⁵-pyridin-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
null
null
null
InChI=1S/C22H27N3O3S/c1-14-7-8-16-17(10-14)25(13-18(26)19-6-5-9-29-19)21(28)15(23)12-24(16)20(27)11-22(2,3)4/h5-10,15H,11-13,23H2,1-4H3
ABCNONXTMXOERS-UHFFFAOYSA-N
CC1=CC=C2N(CC(N)C(=O)N(CC(=O)C3=CC=CS3)C2=C1)C(=O)CC(C)(C)C
C22H27N3O3S
CC1=CC2=C(C=C1)N(CC(C(=O)N2CC(=O)C3=CC=CS3)N)C(=O)CC(C)(C)C
3-amino-1-(3,3-dimethylbutanoyl)-7-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2,3-dihydro-1,5-benzodiazepin-4-one
3-amino-5-(3,3-dimethylbutanoyl)-8-methyl-1-[2-oxo-2-(thiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0003965","CHEMONTID:0003671","CHEMONTID:0001336","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000295","...
{"ca":1,"de":2,"ep":3,"us":1}
null
InChI=1S/C35H23N5.Pt/c1-38-31-14-5-3-12-29(31)37-35(38)25-15-17-27-26-10-2-4-13-30(26)40(33(27)23-25)34-22-24(28-11-6-7-19-36-28)16-18-32(34)39-20-8-9-21-39;/h2-21H,1H3;/q-2;+2
ABCQZAUODAEJOJ-UHFFFAOYSA-N
CN1C2=CC=CC=C2[N]2=C1C1=[C-]3C4=C(C=C1)C1=CC=CC=C1N4C1=C(C=CC4=[C-]1[Pt++]23[N]1=CC=CC=C41)N1C=CC=C1 |c:4,6,9,14,16,21,23,30,32,40,47,49,t:2,12,19,28,38,42,(12.86,9.93,;12.54,8.42,;13.57,7.28,;15.11,7.28,;15.88,5.94,;15.11,4.61,;13.57,4.61,;12.8,5.94,;11.27,6.48,;11.13,7.8,;9.97,7.96,;8.94,6.91,;7.73,7.61,;7.55,8.96,;8...
C35H23N5Pt
null
null
null
null
null
null
InChI=1S/C23H22ClN3O2/c24-17-7-8-20-18(13-17)21(27-10-3-6-22(27)28)9-11-26(20)14-16-12-15-4-1-2-5-19(15)25-23(16)29/h1-2,4-5,7-8,12-13,21H,3,6,9-11,14H2,(H,25,29)
ABCRKBWPVKKIJT-UHFFFAOYSA-N
C1CC(=O)N(C1)C2CCN(C3=C2C=C(C=C3)Cl)CC4=CC5=CC=CC=C5NC4=O
C23H22ClN3O2
C1CC(=O)N(C1)C2CCN(C3=C2C=C(C=C3)Cl)CC4=CC5=CC=CC=C5NC4=O
3-[[6-chloro-4-(2-oxopyrrolidin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1H-quinolin-2-one
3-{[6-chloro-4-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-1-yl]methyl}-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C41H23N5/c1-2-14-27-25(13-1)35-29-16-5-8-22-34(29)46(41-43-31-19-6-3-15-28(31)37(44-41)32-20-9-10-23-42-32)40(35)36-30-18-11-17-26-24-12-4-7-21-33(24)45(38(26)30)39(27)36/h1-23H
ABCVSCYOKCDFJZ-UHFFFAOYSA-N
C1=CC=C(N=C1)C1=NC(=NC2=C1C=CC=C2)N1C2=CC=CC=C2C2=C3C=CC=CC3=C3N4C5=CC=CC=C5C5=C4C(=CC=C5)C3=C12
C41H23N5
null
null
4-[4-(pyridin-2-yl)quinazolin-2-yl]-4,19-diazaoctacyclo[17.10.1.0²,¹⁸.0³,¹¹.0⁵,¹⁰.0¹²,¹⁷.0²⁰,²⁵.0²⁶,³⁰]triaconta-1(29),2,5,7,9,11,13,15,17,20,22,24,26(30),27-tetradecaene
null
null
null
InChI=1S/C52H40N2O6/c55-51-49-47(45-37-19-5-1-15-33(37)31-34-16-2-6-20-38(34)45)53(51)27-28-54-48(46-39-21-7-3-17-35(39)32-36-18-4-8-22-40(36)46)50(52(54)56)60-44-26-12-10-24-42(44)58-30-14-13-29-57-41-23-9-11-25-43(41)59-49/h1-26,31-32,47-50H,27-30H2/b14-13-/t47-,48-,49+,50+/m1/s1
ABCWLSDEQKRHPF-QOMMIJCNSA-N
[H][C@]12OC3=CC=CC=C3OC\C=C/COC3=CC=CC=C3O[C@@]3([H])[C@H](N(CCN([C@@H]1C1=C4C=CC=CC4=CC4=C1C=CC=C4)C2=O)C3=O)C1=C2C=CC=CC2=CC2=C1C=CC=C2
C52H40N2O6
null
null
(1S,11Z,22S,29R,30R)-29,30-bis(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.1²²,²⁴.0³,⁸.0¹⁵,²⁰]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione
null
null
null
InChI=1S/C22H18F2N2O2/c23-12-8-9-14(17(24)10-12)21-16(11-27)13-4-3-5-15-20(13)26(21)19-7-2-1-6-18(19)25-22(15)28/h3-5,8-11,18-19H,1-2,6-7H2,(H,25,28)
ABCWVKXTQOVXNH-UHFFFAOYSA-N
FC1=CC(F)=C(C=C1)C1=C(C=O)C2=CC=CC3=C2N1C1CCCCC1NC3=O
C22H18F2N2O2
null
null
16-(2,4-difluorophenyl)-9-oxo-1,8-diazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-10(17),11,13,15-tetraene-15-carbaldehyde
null
null
null
InChI=1S/C15H13ClFN5O2/c1-22-8-11(21-14(22)16)12-13(9(5-17)3-4-18-12)24-15-19-6-10(23-2)7-20-15/h3-4,6-8H,5H2,1-2H3
ABDGHNITDYJIOX-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC=C2CF)C2=CN(C)C(Cl)=N2)N=C1
C15H13ClFN5O2
null
null
2-{[2-(2-chloro-1-methyl-1H-imidazol-4-yl)-4-(fluoromethyl)pyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C25H21FN6O5S/c1-37-25(34)19-12-20(32(31-19)15-8-9-18(26)17(11-15)23(27)28)24(33)30-22-10-7-14(13-29-22)16-5-3-4-6-21(16)38(2,35)36/h3-13H,1-2H3,(H3,27,28)(H,29,30,33)
ABDHBWWOLWNRTP-UHFFFAOYSA-N
COC(=O)C1=NN(C(=C1)C(=O)NC1=CC=C(C=N1)C1=C(C=CC=C1)[S](C)(=O)=O)C1=CC(C(N)=N)=C(F)C=C1
C25H21FN6O5S
null
null
methyl 1-(3-carbamimidoyl-4-fluorophenyl)-5-{[5-(2-methanesulfonylphenyl)pyridin-2-yl]carbamoyl}-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C15H18BrF2N7O8S/c1-6(5-26)33-23-11(27)9-10(16)22-25(2)12(9)34(29,30)24-15(28)21-14-19-7(31-3)4-8(20-14)32-13(17)18/h4,6,13,26H,5H2,1-3H3,(H,23,27)(H2,19,20,21,24,28)
ABDHTPQBXROJHP-UHFFFAOYSA-N
COC1=CC(OC(F)F)=NC(NC(=O)N[S](=O)(=O)C2=C(C(=O)NOC(C)CO)C(Br)=NN2C)=N1
C15H18BrF2N7O8S
null
null
3-bromo-5-[({[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]carbamoyl}amino)sulfonyl]-N-[(1-hydroxypropan-2-yl)oxy]-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H13Cl2F5N2O/c1-11-8-29-10-15(12-3-2-4-28-9-12)14(11)7-19(23,24)18-16(21)5-13(6-17(18)22)30-20(25,26)27/h2-6,8-10H,7H2,1H3
ABDIZDYIKUEAJC-UHFFFAOYSA-N
CC1=C(CC(F)(F)C2=C(Cl)C=C(OC(F)(F)F)C=C2Cl)C(=CN=C1)C1=CN=CC=C1
C20H13Cl2F5N2O
null
null
4-{2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl}-5-methyl-3,3'-bipyridine
null
null
null
InChI=1S/C13H11NO3/c1-17-13(16)11-7-10(8-15)12(14-11)9-5-3-2-4-6-9/h2-8,14H,1H3
ABDLBOLQJIKKBD-UHFFFAOYSA-N
COC(=O)C1=CC(=C(N1)C2=CC=CC=C2)C=O
C13H11NO3
COC(=O)C1=CC(=C(N1)C2=CC=CC=C2)C=O
methyl 4-formyl-5-phenyl-1H-pyrrole-2-carboxylate
methyl 4-formyl-5-phenyl-1H-pyrrole-2-carboxylate
{"alternativeParents":["CHEMONTID:0002554","CHEMONTID:0003213","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002334","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C19H17Cl2N3OS2/c1-3-24-18(13-9-8-12(20)10-15(13)21)22-23-19(24)27-11-16(25)14-6-4-5-7-17(14)26-2/h4-10H,3,11H2,1-2H3
ABDMMRUGXBPYDL-UHFFFAOYSA-N
CCN1C(SCC(=O)C2=C(SC)C=CC=C2)=NN=C1C1=C(Cl)C=C(Cl)C=C1
C19H17Cl2N3OS2
null
null
2-{[5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[2-(methylsulfanyl)phenyl]ethan-1-one
null
null
null
InChI=1S/C28H32ClN5O4S/c29-22-8-6-20(7-9-22)15-21-3-2-12-33(17-21)27(35)25-10-14-39(37,38)18-26(25)32-28(36)31-23-4-1-5-24(16-23)34-13-11-30-19-34/h1,4-9,11,13,16,19,21,25-26H,2-3,10,12,14-15,17-18H2,(H2,31,32,36)
ABDQDZSPKQZFND-UHFFFAOYSA-N
ClC1=CC=C(CC2CCCN(C2)C(=O)C2CC[S](=O)(=O)CC2NC(=O)NC2=CC(=CC=C2)N2C=CN=C2)C=C1
C28H32ClN5O4S
null
null
3-(4-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}-1,1-dioxo-1λ⁶-thian-3-yl)-1-[3-(1H-imidazol-1-yl)phenyl]urea
null
null
null
InChI=1S/C19H13BrClN7O2S/c1-10-4-3-5-14(28-19(29)27(2)25-26-28)13(10)9-30-18-24-15(17(21)31-18)12-7-6-11(8-22)23-16(12)20/h3-7H,9H2,1-2H3
ABDRBRJHZJOOFV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(Cl)S2)C2=C(Br)N=C(C=C2)C#N)C(C)=CC=C1
C19H13BrClN7O2S
null
null
6-bromo-5-(5-chloro-2-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridine-2-carbonitrile
null
null
null
InChI=1S/C13H10ClN3O5S/c14-11-7-9(17(19)20)4-5-12(11)16-13(18)8-2-1-3-10(6-8)23(15,21)22/h1-7H,(H,16,18)(H2,15,21,22)
AAAFHFVWEXUEBB-UHFFFAOYSA-N
C1=CC(=CC(=C1)S(=O)(=O)N)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
C13H10ClN3O5S
C1=CC(=CC(=C1)S(=O)(=O)N)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
N-(2-chloro-4-nitrophenyl)-3-sulfamoylbenzamide
N-(2-chloro-4-nitrophenyl)-3-sulfamoylbenzamide
null
null
null
InChI=1S/C24H21NO3/c26-15-18(14-17-8-2-1-3-9-17)25-24(27)28-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,15,18,23H,14,16H2,(H,25,27)
AAAFQLPJNOITCL-UHFFFAOYSA-N
C1=CC=C(C=C1)CC(C=O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
C24H21NO3
C1=CC=C(C=C1)CC(C=O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
9H-fluoren-9-ylmethyl N-(1-oxo-3-phenylpropan-2-yl)carbamate
(9H-fluoren-9-yl)methyl N-(1-oxo-3-phenylpropan-2-yl)carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0001162","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"substituents":["Fluorene","Amphetamine or derivatives","Monocyclic benzene moiety","Carbamic acid ester","Organic nitrogen compound","Organic oxygen com...
{"wo":1,"ep":2,"us":12}
null
InChI=1S/C30H27F2N3O2/c1-35(24-11-14-33-15-12-24)19-23-17-26(20-5-3-2-4-6-20)30(22-9-7-21(8-10-22)28(31)32)29(23,36)25-13-16-34-18-27(25)37-30/h2-16,18,23,26,28,36H,17,19H2,1H3/t23-,26+,29-,30+/m1/s1
AAAHWJHMPCHZBN-MYZUJYNPSA-N
CN(C[C@H]1C[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CC=C3[C@]12O)C1=CC=C(C=C1)C(F)F)C1=CC=NC=C1
C30H27F2N3O2
null
null
(2R,3R,5S,6R)-6-[4-(difluoromethyl)phenyl]-3-{[methyl(pyridin-4-yl)amino]methyl}-5-phenyl-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C22H27Cl2F4N3O/c1-12-10-15(32-9-7-6-8-31(4)5)11-16(25)17(12)19-18(20(23)29-30-21(19)24)13(2)14(3)22(26,27)28/h10-11,13-14H,6-9H2,1-5H3/t13?,14-/m1/s1
AAAIYEWVBBJBKV-ARLHGKGLSA-N
CC([C@@H](C)C(F)(F)F)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCCCN(C)C)C=C1F
C22H27Cl2F4N3O
null
null
[4-(4-{3,6-dichloro-5-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]pyridazin-4-yl}-3-fluoro-5-methylphenoxy)butyl]dimethylamine
null
null
null
InChI=1S/C15H20Cl2NO3P/c1-5-21-22(20,13(19)14(2)10-15(14,16)17)12-8-6-11(7-9-12)18(3)4/h6-9H,5,10H2,1-4H3
AAAMJANGPAGTAW-UHFFFAOYSA-N
CCO[P](=O)(C(=O)C1(C)CC1(Cl)Cl)C1=CC=C(C=C1)N(C)C
C15H20Cl2NO3P
CCOP(=O)(C(=O)C1(C)CC1(Cl)Cl)C1=CC=C(C=C1)N(C)C
null
ethyl (2,2-dichloro-1-methylcyclopropanecarbonyl)[4-(dimethylamino)phenyl]phosphinate
null
null
null
InChI=1S/C25H26O12/c1-34-25-23(33)24(37-21(31)9-5-14-3-7-16(27)18(29)11-14)22(32)19(36-25)12-35-20(30)8-4-13-2-6-15(26)17(28)10-13/h2-11,19,22-29,32-33H,12H2,1H3/b8-4+,9-5+/t19-,22-,23-,24+,25-/m1/s1
AAAOOWKRAKCLLN-HKJPSFBCSA-N
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
C25H26O12
COC1C(C(C(C(O1)COC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
[(2R,3R,4S,5R,6R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
[(2R,3R,4S,5R,6R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
null
null
null