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chemical-structure

Dataset card Data Studio Files
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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/C22H25FN6O2/c1-13(2)25-21(30)15-10-18-19-17(4-3-9-29(18)12-15)20(28-27-19)26-22(31)24-11-14-5-7-16(23)8-6-14/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,25,30)(H3,24,26,27,28,31)
AVJQXUSYTFIUSX-UHFFFAOYSA-N
CC(C)NC(=O)C1=CN2CCCC3=C(NN=C3NC(=O)NCC3=CC=C(F)C=C3)C2=C1
C22H25FN6O2
null
null
5-({[(4-fluorophenyl)methyl]carbamoyl}amino)-N-(propan-2-yl)-3,4,10-triazatricyclo[8.3.0.0²,⁶]trideca-1(13),2(6),4,11-tetraene-12-carboxamide
null
null
null
InChI=1S/C19H22ClN5S/c1-12(2)22-19-21-10-9-15(23-19)14-11-25(13-5-3-4-6-13)24-18(14)16-7-8-17(20)26-16/h7-13H,3-6H2,1-2H3,(H,21,22,23)
AVJSBRHGWMBKMM-UHFFFAOYSA-N
CC(C)NC1=NC=CC(=N1)C1=CN(N=C1C1=CC=C(Cl)S1)C1CCCC1
C19H22ClN5S
null
null
4-[3-(5-chlorothiophen-2-yl)-1-cyclopentyl-1H-pyrazol-4-yl]-N-(propan-2-yl)pyrimidin-2-amine
null
null
null
InChI=1S/C22H26N2O2/c1-15-21(18-9-10-18)24-16(2)20(6-4-5-13-23)22(15)26-14-17-7-11-19(25-3)12-8-17/h7-8,11-12,18H,4-6,9-10,14H2,1-3H3
AVJSMIBJIFFACA-UHFFFAOYSA-N
COC1=CC=C(COC2=C(CCCC#N)C(C)=NC(C3CC3)=C2C)C=C1
C22H26N2O2
null
null
4-{6-cyclopropyl-4-[(4-methoxyphenyl)methoxy]-2,5-dimethylpyridin-3-yl}butanenitrile
null
null
null
InChI=1S/C20H20Cl2N2O4S2/c1-6-24-18(25)15(16(10(4)23-24)28-20(26)27-9(2)3)14-12-7-11(21)8-13(22)17(12)30-19(14)29-5/h7-9H,6H2,1-5H3
AVJXPNUWHAEBHH-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)OC(C)C)=C(C2=C(SC)SC3=C(Cl)C=C(Cl)C=C23)C1=O
C20H20Cl2N2O4S2
null
null
5-[5,7-dichloro-2-(methylsulfanyl)-1-benzothiophen-3-yl]-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C57H34N6O/c1-2-14-35(15-3-1)47-32-30-36-28-29-37-31-33-48(59-53(37)52(36)58-47)38-16-12-17-39(34-38)55-60-56(62-57(61-55)63-49-25-9-6-19-41(49)42-20-7-10-26-50(42)63)46-22-5-4-18-40(46)44-23-13-24-45-43-21-8-11-27-51(43)64-54(44)45/h1-34H
AVJYJNFKRAXADI-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=NC2=C3N=C(C=CC3=CC=C2C=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C57H34N6O
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=NC2=C3N=C(C=CC3=CC=C2C=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
null
2-{3-[4-(9H-carbazol-9-yl)-6-(2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1,3,5-triazin-2-yl]phenyl}-9-phenyl-1,10-phenanthroline
null
null
null
InChI=1S/C45H74N14O16S/c1-21(34(64)51-23(3)36(66)54-27(14-16-76-6)38(68)52-24(4)37(67)55-28(44(74)75)13-10-15-49-45(47)48)50-35(65)22(2)53-39(69)29(17-26-11-8-7-9-12-26)56-40(70)30(18-60)57-41(71)31(19-61)58-42(72)32(20-62)59-43(73)33(46)25(5)63/h7-9,11-12,21-25,27-33,60-63H,10,13-20,46H2,1-6H3,(H,50,65)(H,51,64)(H,52,...
AVJZYXQZWBTVAC-RNHDYNNESA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C45H74N14O16S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]propanamido]propanamido]propanamido]-4-(methylsulfanyl)butanamido]propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C23H32O4/c1-4-5-6-7-10-23(2,3)18-12-20(26)22(21(27)13-18)19-11-16(14-24)8-9-17(19)15-25/h8-9,11-13,24-27H,4-7,10,14-15H2,1-3H3
AVKDPCAFYQITSV-UHFFFAOYSA-N
CCCCCCC(C)(C)C1=CC(O)=C(C(O)=C1)C1=C(CO)C=CC(CO)=C1
C23H32O4
CCCCCCC(C)(C)C1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)CO)CO)O
2-[2,5-bis(hydroxymethyl)phenyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
2',5'-bis(hydroxymethyl)-4-(2-methyloctan-2-yl)-[1,1'-biphenyl]-2,6-diol
null
null
null
InChI=1S/C25H27N5O4/c1-5-20-17(18-10-7-8-12-23(18)33-6-2)14-15-24(26-20)34-16-19-21(11-9-13-22(19)32-4)30-25(31)29(3)27-28-30/h7-15H,5-6,16H2,1-4H3
AVKIBSAWQGDQRD-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)C1=CC=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=C1CC
C25H27N5O4
null
null
1-[2-({[5-(2-ethoxyphenyl)-6-ethylpyridin-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H21NO/c1-14(2)9-7-12(4-3-11-15)5-6-13(16)8-10-14/h7,9,12H,3-6,8,10H2,1-2H3/b9-7+
AVKIIUATJAFLMA-VQHVLOKHSA-N
CC1(C)CCC(=O)CCC(CCC#N)\C=C\1
C14H21NO
null
null
3-[(2E)-4,4-dimethyl-7-oxocyclonon-2-en-1-yl]propanenitrile
null
null
null
InChI=1S/C25H18N2O4S/c1-2-12-30-25(28)23(17-8-4-3-5-9-17)31-24-19(16-26)18(21-10-6-13-29-21)15-20(27-24)22-11-7-14-32-22/h2-11,13-15,23H,1,12H2
AVKNBNHANCUABO-UHFFFAOYSA-N
C=CCOC(=O)C(OC1=C(C#N)C(=CC(=N1)C1=CC=CS1)C1=CC=CO1)C1=CC=CC=C1
C25H18N2O4S
C=CCOC(=O)C(C1=CC=CC=C1)OC2=C(C(=CC(=N2)C3=CC=CS3)C4=CC=CO4)C#N
prop-2-enyl 2-[3-cyano-4-(furan-2-yl)-6-thiophen-2-ylpyridin-2-yl]oxy-2-phenylacetate
prop-2-en-1-yl 2-{[3-cyano-4-(furan-2-yl)-6-(thiophen-2-yl)pyridin-2-yl]oxy}-2-phenylacetate
null
{"wo":2}
null
InChI=1S/C21H19FN4O3S/c1-13-7-16(22)10-19(26-21(27)25(2)23-24-26)18(13)11-29-20-9-15(12-30-20)14-5-4-6-17(8-14)28-3/h4-10,12H,11H2,1-3H3
AVKNKJTUGDFRGZ-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=CSC(OCC2=C(C=C(F)C=C2C)N2N=NN(C)C2=O)=C1
C21H19FN4O3S
null
null
1-[5-fluoro-2-({[4-(3-methoxyphenyl)thiophen-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H28N2O6S/c1-5-9-33(31,32)14-26-22(16-8-6-7-15(2)10-16)25-13-17(23(26)30)21(29)20-18(27)11-24(3,4)12-19(20)28/h6-8,10,13,27H,5,9,11-12,14H2,1-4H3
AVKRHELDNWYNAJ-UHFFFAOYSA-N
CCC[S](=O)(=O)CN1C(=O)C(=CN=C1C1=CC(C)=CC=C1)C(=O)C1=C(O)CC(C)(C)CC1=O
C24H28N2O6S
null
null
5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-(3-methylphenyl)-3-[(propane-1-sulfonyl)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H24N4O3/c1-2-3-4-5-6-19-15-27-21(23(30)20(14-26)22(29)17-9-10-17)24(31)28(19)18-11-7-16(13-25)8-12-18/h7-8,11-12,15,17,29H,2-6,9-10H2,1H3
AVKSLUQANISZBV-UHFFFAOYSA-N
CCCCCCC1=CN=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1C1=CC=C(C=C1)C#N
C24H24N4O3
null
null
4-(3-{2-cyano-2-[cyclopropyl(hydroxy)methylidene]acetyl}-6-hexyl-2-oxo-1,2-dihydropyrazin-1-yl)benzonitrile
null
null
null
InChI=1S/C22H16F6N6O6S2/c1-2-41(37,38)18-16(31-19-29-8-11(10-33(18)19)21(23,24)25)14-9-30-20(34(17(14)36)12-3-4-12)32-6-5-13(7-15(32)35)42(39,40)22(26,27)28/h5-10,12H,2-4H2,1H3
AVKVJVUKGFUAJR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)C1=CN=C(N2C=CC(=CC2=O)[S](=O)(=O)C(F)(F)F)N(C2CC2)C1=O
C22H16F6N6O6S2
CCS(=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)C1=CN=C(N2C=CC(=CC2=O)S(=O)(=O)C(F)(F)F)N(C2CC2)C1=O
null
3-cyclopropyl-5-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-2-(2-oxo-4-trifluoromethanesulfonyl-1,2-dihydropyridin-1-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H20ClF2N3O5/c1-30-2-3-31-19(28)16-4-12(10-25)5-17(16)26-20(29)21(11-22)9-18(27-32-21)13-6-14(23)8-15(24)7-13/h5-8,16-17H,2-4,9,11H2,1H3,(H,26,29)
AVKXCGGTSBUUTK-UHFFFAOYSA-N
COCCOC(=O)C1CC(=CC1NC(=O)C1(CCl)CC(=NO1)C1=CC(F)=CC(F)=C1)C#N
C21H20ClF2N3O5
null
null
2-methoxyethyl 2-[5-(chloromethyl)-3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-amido]-4-cyanocyclopent-3-ene-1-carboxylate
null
null
null
InChI=1S/C9H5Cl3N4O/c1-3-2-4-5(17-3)7(12)15-16-8(4)13-14-9(16)6(10)11/h2,6H,1H3
AVLFZKPKBJNVJQ-UHFFFAOYSA-N
CC1=CC2=C(O1)C(Cl)=NN1C(=NN=C21)C(Cl)Cl
C9H5Cl3N4O
null
null
8-chloro-5-(dichloromethyl)-11-methyl-10-oxa-3,4,6,7-tetraazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2,4,7,11-pentaene
null
null
null
InChI=1S/C45H58N10O14S/c1-4-21(2)37-42(66)47-16-35(61)49-31-20-70(69)44-27(26-11-10-24(57)12-28(26)52-44)14-29(39(63)46-17-36(62)53-37)50-43(67)38(22(3)33(59)19-56)54-41(65)32-13-25(58)18-55(32)45(68)30(51-40(31)64)15-34(60)48-23-8-6-5-7-9-23/h5-12,21-22,25,29-33,37-38,52,56-59H,4,13-20H2,1-3H3,(H,46,63)(H,47,66)(H,48,...
AVLGDSZNOJUYGZ-WVVMGBDNSA-N
[H][C@@]12C[C@@H](O)CN1C(=O)[C@H](CC(=O)NC1=CC=CC=C1)NC(=O)[C@]1([H])C[S@@](=O)C3=C(C[C@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)[C@@H](O)CO)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)CC)C(=O)NCC(=O)N1)C1=CC=C(O)C=C1N3
C45H58N10O14S
[H]C12CC(O)CN1C(=O)C(CC(=O)NC1=CC=CC=C1)NC(=O)C1([H])CS(=O)C3=C(CC([H])(NC(=O)C([H])(NC2=O)C(C)C(O)CO)C(=O)NCC(=O)NC([H])(C(C)CC)C(=O)NCC(=O)N1)C1=CC=C(O)C=C1N3
null
2-[(1R,4S,8R,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]-N-phenylacetamide
null
null
null
InChI=1S/C50H33N5/c1-5-16-35(17-6-1)44-33-45(52-47(51-44)38-20-9-3-10-21-38)36-30-28-34(29-31-36)40-24-15-25-41(32-40)49-53-48(39-22-11-4-12-23-39)54-50-43-27-14-13-26-42(43)46(55(49)50)37-18-7-2-8-19-37/h1-33H
AVLGYKMTHFSGEF-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)C6=NC(=NC7=C8C=CC=CC8=C(N76)C9=CC=CC=C9)C1=CC=CC=C1
C50H33N5
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)C6=NC(=NC7=C8C=CC=CC8=C(N76)C9=CC=CC=C9)C1=CC=CC=C1
4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
4-(3'-{2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl}-[1,1'-biphenyl]-4-yl)-2,6-diphenylpyrimidine
null
null
null
InChI=1S/C24H33N5O5/c1-23(2,3)34-22(33)27-16(11-15-12-25-13-26-15)20(31)28-10-7-17-18(28)24(8-4-9-24)21(32)29(17)19(30)14-5-6-14/h12-14,16-18H,4-11H2,1-3H3,(H,25,26)(H,27,33)/t16-,17-,18-/m0/s1
AVLHCOLJOKJDSS-BZSNNMDCSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CC[C@H]3[C@H]2C4(CCC4)C(=O)N3C(=O)C5CC5
C24H33N5O5
CC(C)(C)OC(=O)NC(CC1=CN=CN1)C(=O)N2CCC3C2C4(CCC4)C(=O)N3C(=O)C5CC5
tert-butyl N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
tert-butyl N-[(2S)-1-[(3'aR,6'aS)-1'-cyclopropanecarbonyl-2'-oxo-hexahydro-1'H-spiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyrrol]-4'-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0003023","CHEMONTID:0003031","CHEMONTID:0002524","CHEMONTID:0001658","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0003033","CHEMONTID:0004144","CHEMONTID:0000078","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000027...
null
null
InChI=1S/C20H23F2NO3S/c1-4-10-20(21,22)18-11-15(17(12-23-18)19(24)26-5-2)13-27(25)16-8-6-14(3)7-9-16/h4,6-9,11-12,15,23H,1,5,10,13H2,2-3H3/t15-,27-/m1/s1
AVLHSCZPMHMHKI-YVORESIASA-N
CCOC(=O)C1=CNC(=C[C@@H]1C[S@@](=O)C1=CC=C(C)C=C1)C(F)(F)CC=C
C20H23F2NO3S
CCOC(=O)C1=CNC(=CC1CS(=O)C2=CC=C(C=C2)C)C(CC=C)(F)F
ethyl (4S)-6-(1,1-difluorobut-3-enyl)-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4-dihydropyridine-3-carboxylate
ethyl (4S)-6-(1,1-difluorobut-3-en-1-yl)-4-{[(R)-4-methylbenzenesulfinyl]methyl}-1,4-dihydropyridine-3-carboxylate
{"alternativeParents":["CHEMONTID:0004632","CHEMONTID:0001091","CHEMONTID:0003890","CHEMONTID:0003626","CHEMONTID:0000491","CHEMONTID:0004218","CHEMONTID:0004139","CHEMONTID:0002228","CHEMONTID:0000470","CHEMONTID:0003130","CHEMONTID:0001137","CHEMONTID:0001027","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000394...
null
null
InChI=1S/C26H24F10N2O2/c1-12-9-17(10-13(2)21(12)27)19(25(31,32)33)8-6-16-5-7-18(20(11-16)26(34,35)36)23(40)37-14(3)22(39)38-15(4)24(28,29)30/h5-11,14-15,19H,1-4H3,(H,37,40)(H,38,39)/b8-6+
AVLKHCKCMUZDNZ-SOFGYWHQSA-N
CC(NC(=O)C1=C(C=C(\C=C\C(C2=CC(C)=C(F)C(C)=C2)C(F)(F)F)C=C1)C(F)(F)F)C(=O)NC(C)C(F)(F)F
C26H24F10N2O2
null
null
2-({4-[(1E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-en-1-yl]-2-(trifluoromethyl)phenyl}formamido)-N-(1,1,1-trifluoropropan-2-yl)propanamide
null
null
null
InChI=1S/C43H33N/c1-43(2)40-28-32(37-25-22-30-14-12-13-21-36(30)42(37)31-15-6-3-7-16-31)23-26-38(40)39-27-24-35(29-41(39)43)44(33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-29H,1-2H3
AVLMNUQSFZYKGR-UHFFFAOYSA-N
CC1(C2=C(C=CC(=C2)C3=C(C4=CC=CC=C4C=C3)C5=CC=CC=C5)C6=C1C=C(C=C6)N(C7=CC=CC=C7)C8=CC=CC=C8)C
C43H33N
CC1(C2=C(C=CC(=C2)C3=C(C4=CC=CC=C4C=C3)C5=CC=CC=C5)C6=C1C=C(C=C6)N(C7=CC=CC=C7)C8=CC=CC=C8)C
9,9-dimethyl-N,N-diphenyl-7-(1-phenylnaphthalen-2-yl)fluoren-2-amine
9,9-dimethyl-N,N-diphenyl-7-(1-phenylnaphthalen-2-yl)-9H-fluoren-2-amine
null
null
null
InChI=1S/C21H15Cl2F3N6O/c1-11-14(10-31(2)29-11)20(33)28-17-6-4-3-5-13(17)19-15(22)7-12(8-16(19)23)32-27-9-18(30-32)21(24,25)26/h3-10H,1-2H3,(H,28,33)
AVLNOVWPPJMAJL-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(Cl)C=C(C=C2Cl)N2N=CC(=N2)C(F)(F)F)C(C)=N1
C21H15Cl2F3N6O
null
null
N-{2',6'-dichloro-4'-[4-(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-[1,1'-biphenyl]-2-yl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C24H25BrF6O2/c1-4-33-21(32)22(2,3)14-17(15-5-9-18(10-6-15)23(26,27)28)13-20(25)16-7-11-19(12-8-16)24(29,30)31/h5-12,17,20H,4,13-14H2,1-3H3
AVLNRZIBYLELCT-UHFFFAOYSA-N
CCOC(=O)C(C)(C)CC(CC(Br)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F
C24H25BrF6O2
CCOC(=O)C(C)(C)CC(CC(Br)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F
null
ethyl 6-bromo-2,2-dimethyl-4,6-bis[4-(trifluoromethyl)phenyl]hexanoate
null
null
null
InChI=1S/C20H37NO8SSi/c1-10-25-18(22)14-13-16(14)27-12-11-26-31(19(2,3)4,20(5,6)7)29-15(12)17(13)28-30(23,24)21(8)9/h12-17H,10-11H2,1-9H3/t12-,13+,14+,15-,16+,17-/m1/s1
AVLNTIRSSMXLHH-DYSFYUKASA-N
CCOC(=O)[C@H]1[C@H]2[C@@H]1O[C@@H]3CO[Si](O[C@H]3[C@@H]2OS(=O)(=O)N(C)C)(C(C)(C)C)C(C)(C)C
C20H37NO8SSi
CCOC(=O)C1C2C1OC3CO[Si](OC3C2OS(=O)(=O)N(C)C)(C(C)(C)C)C(C)(C)C
ethyl (1R,3S,4S,5S,6R,7R)-9,9-ditert-butyl-6-(dimethylsulfamoyloxy)-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
ethyl (1R,3S,4S,5S,6R,7R)-9,9-di-tert-butyl-6-[(dimethylsulfamoyl)oxy]-2,8,10-trioxa-9-silatricyclo[5.4.0.0³,⁵]undecane-4-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0002524","CHEMONTID:0000403","CHEMONTID:0003265","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000...
null
null
InChI=1S/C42H34SSi/c1-28-23-29(2)25-34(24-28)43-39-21-19-30-11-3-9-17-37(30)41(39)42-38-18-10-4-12-31(38)20-22-40(42)44-26-32-13-5-7-15-35(32)36-16-8-6-14-33(36)27-44/h3-25,44H,26-27H2,1-2H3
AVLNXYZJXWOYFO-UHFFFAOYSA-N
CC1=CC(SC2=C(C3=C(C=CC=C3)C=C2)C2=C(C=CC3=C2C=CC=C3)[SiH]2CC3=CC=CC=C3C3=CC=CC=C3C2)=CC(C)=C1
C42H34SSi
null
null
9-{2'-[(3,5-dimethylphenyl)sulfanyl]-[1,1'-binaphthalen]-2-yl}-9-silatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaene
null
null
null
InChI=1S/C20H19BrCl2N2O2/c1-11(2)27-18(26)8-15(14-5-4-6-17(22)19(14)23)16(9-24)13-7-12(3)20(21)25-10-13/h4-7,10-11,15-16H,8H2,1-3H3/t15-,16+/m1/s1
AVLOXZWCHDKJSJ-CVEARBPZSA-N
CC(C)OC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(Br)C(C)=C1)C1=C(Cl)C(Cl)=CC=C1
C20H19BrCl2N2O2
null
null
propan-2-yl (3S,4R)-4-(6-bromo-5-methylpyridin-3-yl)-4-cyano-3-(2,3-dichlorophenyl)butanoate
null
null
null
InChI=1S/C27H23F3N4O5/c1-4-13-38-20-8-6-7-17(14-20)24-31-15-21(23(35)22-16(3)32-33(5-2)26(22)37)25(36)34(24)18-9-11-19(12-10-18)39-27(28,29)30/h4,6-12,14-15,37H,1,5,13H2,2-3H3
AVLQHYDWAIVNRT-UHFFFAOYSA-N
CCN1N=C(C)C(C(=O)C2=CN=C(N(C3=CC=C(OC(F)(F)F)C=C3)C2=O)C2=CC(OCC=C)=CC=C2)=C1O
C27H23F3N4O5
null
null
5-(1-ethyl-5-hydroxy-3-methyl-1H-pyrazole-4-carbonyl)-2-[3-(prop-2-en-1-yloxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H18F6N4O3S/c1-3-38(36,37)20-8-16(17-12-32-33(2)13-17)11-31-22(20)34-5-4-14(9-21(34)35)15-6-18(23(25,26)27)10-19(7-15)24(28,29)30/h4-13H,3H2,1-2H3
AVLRIIAJXNACCO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CN(C)N=C1)N1C=CC(=CC1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C24H18F6N4O3S
null
null
4-[3,5-bis(trifluoromethyl)phenyl]-3'-(ethanesulfonyl)-5'-(1-methyl-1H-pyrazol-4-yl)-2H-[1,2'-bipyridin]-2-one
null
null
null
InChI=1S/C28H24N2O4S/c1-17-23(27(31)33-3)14-25(21-10-9-19-7-5-6-8-20(19)13-21)29(17)30-18(2)24(28(32)34-4)15-26(30)22-11-12-35-16-22/h5-16H,1-4H3
AVLYBTNRKHBOMM-UHFFFAOYSA-N
CC1=C(C=C(N1N2C(=C(C=C2C3=CSC=C3)C(=O)OC)C)C4=CC5=CC=CC=C5C=C4)C(=O)OC
C28H24N2O4S
CC1=C(C=C(N1N2C(=C(C=C2C3=CSC=C3)C(=O)OC)C)C4=CC5=CC=CC=C5C=C4)C(=O)OC
methyl 1-(3-methoxycarbonyl-2-methyl-5-thiophen-3-ylpyrrol-1-yl)-2-methyl-5-naphthalen-2-ylpyrrole-3-carboxylate
3,3'-dimethyl 2,2'-dimethyl-5-(naphthalen-2-yl)-5'-(thiophen-3-yl)-[1,1'-bipyrrole]-3,3'-dicarboxylate
null
null
null
InChI=1S/C31H24BrN/c32-21-11-13-26-25-6-2-4-8-29(25)33(30(26)16-21)22-12-14-24-23-5-1-3-7-27(23)31(28(24)17-22)18-19-9-10-20(31)15-19/h1-8,11-14,16-17,19-20H,9-10,15,18H2
AVMALYLRRRGNLG-UHFFFAOYSA-N
BrC1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C2C3=CC=CC=C3C3(CC4CCC3C4)C2=C1
C31H24BrN
null
null
2-bromo-9-{spiro[bicyclo[2.2.1]heptane-2,9'-fluoren]-2'-yl}-9H-carbazole
null
null
null
InChI=1S/C15H9F3O6S/c16-15(17,18)25(20,21)24-11-8-4-7-10-12(11)13(19)23-14(22-10)9-5-2-1-3-6-9/h1-8,14H
AVMCNBOIZXRMHO-UHFFFAOYSA-N
FC(F)(F)[S](=O)(=O)OC1=C2C(=O)OC(OC2=CC=C1)C1=CC=CC=C1
C15H9F3O6S
null
null
4-oxo-2-phenyl-2,4-dihydro-1,3-benzodioxin-5-yl trifluoromethanesulfonate
null
null
null
InChI=1S/C7H5NO4.C3H7NO.Sn/c9-6(10)4-1-2-5(7(11)12)8-3-4;1-4(2)3-5;/h1-3H,(H,9,10)(H,11,12);3H,1-2H3;/q;;+2/p-2
AVMDTGOPAJWIGM-UHFFFAOYSA-L
CN(C)C=[O][Sn++]1[O-]C(=O)C2=CC=C(C=[N]12)C([O-])=O
C10H10N2O5Sn
null
null
6-carboxylato-1-{[(dimethylamino)methylidene]oxo}-3-oxo-1H,2H,3H-2λ³,8λ⁵-[1,3,2]oxazastannolo[3,4-a]pyridine-1,1-bis(ylium)-2-id-8-yl
null
null
null
InChI=1S/C18H19N3O4/c1-9-17(24)21-15(18(25)19(9)10(2)22)8-13-12-6-4-5-7-14(12)20(11(3)23)16(13)21/h4-7,9,13,15-16H,8H2,1-3H3/t9-,13-,15+,16-/m0/s1
AVMHWPKQRWNGKC-XSBRKMSKSA-N
C[C@H]1C(=O)N2[C@H](C[C@@H]3[C@H]2N(C4=CC=CC=C34)C(=O)C)C(=O)N1C(=O)C
C18H19N3O4
CC1C(=O)N2C(CC3C2N(C4=CC=CC=C34)C(=O)C)C(=O)N1C(=O)C
(1R,4S,7R,9S)-5,16-diacetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
(1R,4S,7R,9S)-5,16-diacetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0002497","CHEMONTID:0003684","CHEMONTID:0003357","CHEMONTID:0002448","CHEMONTID:0001658","CHEMONTID:0000090","CHEMONTID:0003033","CHEMONTID:0001664","CHEMONTID:0000218","CHEMONTID:0003922","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000415...
null
null
InChI=1S/C69H114N22O30/c1-28(2)22-39(62(114)79-31(6)54(106)81-36(14-17-47(95)96)57(109)78-33(8)56(108)91-52(29(3)4)67(119)84-37(15-18-48(97)98)58(110)77-32(7)55(107)85-42(25-50(101)102)66(118)90-44(27-92)68(120)121)86-61(113)38(16-19-49(99)100)83-63(115)40(23-45(72)93)87-59(111)34(12-9-10-20-70)82-65(117)43(26-51(103)1...
AVMIYKLUIISWIK-NNGNGQMCSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C69H114N22O30
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]hexanamido]-3-carbamoylpropanamido]-4-carboxybutanamido]-4-methylpentanamido]propanamido]-4-carboxybutanamido]propan...
null
null
null
InChI=1S/C18H20N6O3/c1-2-22(13-7-3-4-8-13)17(25)24-18(26)23(20-21-24)15-10-6-5-9-14(15)16-11-12-19-27-16/h5-6,9-13H,2-4,7-8H2,1H3
AVMNTHZUXNQWFX-UHFFFAOYSA-N
CCN(C1CCCC1)C(=O)N1N=NN(C1=O)C1=C(C=CC=C1)C1=CC=NO1
C18H20N6O3
CCN(C1CCCC1)C(=O)N1N=NN(C1=O)C1=C(C=CC=C1)C1=CC=NO1
null
N-cyclopentyl-N-ethyl-4-[2-(1,2-oxazol-5-yl)phenyl]-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazole-1-carboxamide
null
null
null
InChI=1S/C21H28N4O5/c1-12(2)9-17(20(26)24-28)19-21(27)25(11-22-19)15-5-7-16(8-6-15)29-10-18-23-13(3)14(4)30-18/h5-8,12,17,19,22,28H,9-11H2,1-4H3,(H,24,26)/t17-,19+/m0/s1
AVMRLCXSTHVHDA-PKOBYXMFSA-N
[H][C@@]1(NCN(C1=O)C1=CC=C(OCC2=NC(C)=C(C)O2)C=C1)[C@H](CC(C)C)C(=O)NO
C21H28N4O5
[H]C1(NCN(C1=O)C1=CC=C(OCC2=NC(C)=C(C)O2)C=C1)C(CC(C)C)C(=O)NO
null
(2S)-2-[(4R)-1-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]phenyl}-5-oxoimidazolidin-4-yl]-N-hydroxy-4-methylpentanamide
null
null
null
InChI=1S/C22H26BrN3O3S/c1-15(2)26-19-7-6-17(13-18(19)22(21(26)27)9-4-3-5-10-22)25-30(28,29)14-16-8-11-24-20(23)12-16/h6-8,11-13,15,25H,3-5,9-10,14H2,1-2H3
AVMRTLQPBABHIZ-UHFFFAOYSA-N
CC(C)N1C(=O)C2(CCCCC2)C2=CC(N[S](=O)(=O)CC3=CC=NC(Br)=C3)=CC=C12
C22H26BrN3O3S
CC(C)N1C(=O)C2(CCCCC2)C2=CC(NS(=O)(=O)CC3=CC=NC(Br)=C3)=CC=C12
null
1-(2-bromopyridin-4-yl)-N-[2'-oxo-1'-(propan-2-yl)-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl]methanesulfonamide
null
null
null
InChI=1S/C21H16ClF3N6/c22-14-9-13-16(10-15(14)23)26-20(31-8-4-7-21(24,25)11-31)18(19-27-29-30-28-19)17(13)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H,27,28,29,30)
AVMVZZAPXIMXEX-UHFFFAOYSA-N
FC1=CC2=C(C=C1Cl)C(C1=CC=CC=C1)=C(C1=NN=NN1)C(=N2)N1CCCC(F)(F)C1
C21H16ClF3N6
C1CC(CN(C1)C2=NC3=CC(=C(C=C3C(=C2C4=NNN=N4)C5=CC=CC=C5)Cl)F)(F)F
6-chloro-2-(3,3-difluoropiperidin-1-yl)-7-fluoro-4-phenyl-3-(2H-tetrazol-5-yl)quinoline
6-chloro-2-(3,3-difluoropiperidin-1-yl)-7-fluoro-4-phenyl-3-(1H-1,2,3,4-tetrazol-5-yl)quinoline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0000053","CHEMONTID:0004008","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002279","CHEMONTID:0003886","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:000...
{"tw":1,"jp":1,"cn":2,"us":3}
null
InChI=1S/C17H18FN7O3S/c1-5-27-16(20-25-15(29-4)13(18)9-19-25)28-10-12-11(2)7-6-8-14(12)24-17(26)23(3)21-22-24/h5-9H,1,10H2,2-4H3
AVNCSRPEDUJLOU-UHFFFAOYSA-N
CSC1=C(F)C=NN1N=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)OC=C
C17H18FN7O3S
null
null
1-(2-{[(ethenyloxy)({[4-fluoro-5-(methylsulfanyl)-1H-pyrazol-1-yl]imino})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H30N8O2/c1-4-33(2)18-27(37)34(3)22-16-30-26(31-17-22)14-25(36)24-13-23(20-8-10-29-11-9-20)32-35(24)21-7-5-6-19(12-21)15-28/h5-13,16-17H,4,14-15,18,28H2,1-3H3
AVNGPGAVAPTOBK-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CN=C(CC(=O)C2=CC(=NN2C2=CC(CN)=CC=C2)C2=CC=NC=C2)N=C1
C27H30N8O2
null
null
N-[2-(2-{1-[3-(aminomethyl)phenyl]-3-(pyridin-4-yl)-1H-pyrazol-5-yl}-2-oxoethyl)pyrimidin-5-yl]-2-[ethyl(methyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C23H23N3.C10H8O2.Co/c1-16-10-5-7-12-20(16)24-18(3)22-14-9-15-23(26-22)19(4)25-21-13-8-6-11-17(21)2;11-9-5-7-3-1-2-4-8(7)6-10(9)12;/h5-15H,1-4H3;1-6,11-12H;/q;;+2/p-2
AVNJVUQLQUEONG-UHFFFAOYSA-L
CC1=[N](C2=C(C)C=CC=C2)[Co++]234[O-]C5=CC6=CC=CC=C6C=C5[O-]2.CC(C2=[N]3C1=CC=C2)=[N]4C1=C(C)C=CC=C1 |c:1,3,6,8,17,19,22,28,34,39,42,44,t:13,15,32,36,(2.7,11.26,;3.93,10.55,;3.89,9.1,;2.67,8.4,;2.67,6.85,;3.89,6.15,;1.33,6.09,;,6.85,;,8.4,;1.33,9.17,;6.59,8.38,;7.84,6.8,;7.36,5.34,;8.13,4,;7.36,2.67,;8.13,1.33,;7.36,,;5...
C33H29CoN3O2
null
null
null
null
null
null
InChI=1S/C23H22F3N3O/c1-28(2)17-8-5-15(6-9-17)11-12-23(22(25)26)18-4-3-13-29(30)21(18)27-20-10-7-16(24)14-19(20)23/h3-10,13-14,22,27H,11-12H2,1-2H3
AVNKWOOZQQEYSZ-UHFFFAOYSA-N
CN(C)C1=CC=C(CCC2(C(F)F)C3=CC=C[N](=O)=C3NC3=CC=C(F)C=C23)C=C1
C23H22F3N3O
null
null
5-(difluoromethyl)-5-{2-[4-(dimethylamino)phenyl]ethyl}-7-fluoro-5H,10H-1λ⁵-benzo[b]1,8-naphthyridin-1-one
null
null
null
InChI=1S/C15H14N2O/c1-11-8-9-14-13(10-11)16-15(18-14)17(2)12-6-4-3-5-7-12/h3-10H,1-2H3
AVNLKYRLTRHUIC-UHFFFAOYSA-N
CN(C1=NC2=CC(C)=CC=C2O1)C1=CC=CC=C1
C15H14N2O
CC1=CC2=C(C=C1)OC(=N2)N(C)C3=CC=CC=C3
N,5-dimethyl-N-phenyl-1,3-benzoxazol-2-amine
N,5-dimethyl-N-phenyl-1,3-benzoxazol-2-amine
{"alternativeParents":["CHEMONTID:0000302","CHEMONTID:0000284","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003902","intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C21H25N5OS/c1-14(2)17-9-11-18(12-10-17)22-16(4)28-13-19-15(3)7-6-8-20(19)26-21(27)25(5)23-24-26/h6-12,14H,13H2,1-5H3
AVNNRYHIJKOVHB-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)N=C(C)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C21H25N5OS
null
null
1-methyl-4-(3-methyl-2-{[(1-{[4-(propan-2-yl)phenyl]imino}ethyl)sulfanyl]methyl}phenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H14N2O4/c1-3-18-12(16)11(17-2)8-14-13-15-9-6-4-5-7-10(9)19-13/h4-8H,3H2,1-2H3,(H,14,15)/b11-8-
AVNQOEQESQAWHS-FLIBITNWSA-N
CCOC(=O)C(\OC)=C\NC1=NC2=CC=CC=C2O1
C13H14N2O4
CCOC(=O)C(OC)=CNC1=NC2=CC=CC=C2O1
null
ethyl (2Z)-3-[(1,3-benzoxazol-2-yl)amino]-2-methoxyprop-2-enoate
null
null
null
InChI=1S/C22H21N3O4/c1-15(2)22(26)29-12-11-20(17-7-9-19(10-8-17)25(27)28)21(14-24)18-5-3-16(13-23)4-6-18/h3-10,15,20-21H,11-12H2,1-2H3/t20-,21-/m1/s1
AVNRFVPQYYXDKG-NHCUHLMSSA-N
CC(C)C(=O)OCC[C@@H]([C@H](C#N)C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)[N](=O)=O
C22H21N3O4
null
null
(3S,4S)-4-cyano-4-(4-cyanophenyl)-3-(4-nitrophenyl)butyl 2-methylpropanoate
null
null
null
InChI=1S/C12H10N4O2/c1-4-7-13-10-14-11(17-8-5-2)16-12(15-10)18-9-6-3/h1-3H,7-9H2,(H,13,14,15,16)
AVNUJCPFVXHLKU-UHFFFAOYSA-N
C#CCNC1=NC(=NC(=N1)OCC#C)OCC#C
C12H10N4O2
C#CCNC1=NC(=NC(=N1)OCC#C)OCC#C
4,6-bis(prop-2-ynoxy)-N-prop-2-ynyl-1,3,5-triazin-2-amine
N-(prop-2-yn-1-yl)-4,6-bis(prop-2-yn-1-yloxy)-1,3,5-triazin-2-amine
null
null
null
InChI=1S/C21H28N2OS/c1-5-22(6-2)16(3)13-14-23-18-9-7-8-10-20(18)25-21-12-11-17(24-4)15-19(21)23/h7-12,15-16H,5-6,13-14H2,1-4H3
AVNVUUVSSOGRHW-UHFFFAOYSA-N
CCN(CC)C(C)CCN1C2=CC=CC=C2SC2=CC=C(OC)C=C12
C21H28N2OS
null
null
diethyl[4-(2-methoxy-10H-phenothiazin-10-yl)butan-2-yl]amine
null
null
null
InChI=1S/C27H27BrClF3N2O4/c1-3-37-10-9-22(35)38-25-20-14-33(13-17-7-5-4-6-8-17)15-21(27(30,31)32)34(20)26(36)24(25)23-16(2)11-18(29)12-19(23)28/h4-8,11-12,20-21H,3,9-10,13-15H2,1-2H3
AVNYPUVCRPNNMA-UHFFFAOYSA-N
CCOCCC(=O)OC1=C(C(=O)N2C1CN(CC1=CC=CC=C1)CC2C(F)(F)F)C1=C(Br)C=C(Cl)C=C1C
C27H27BrClF3N2O4
null
null
2-benzyl-7-(2-bromo-4-chloro-6-methylphenyl)-6-oxo-4-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl 3-ethoxypropanoate
null
null
null
InChI=1S/C17H14F3NO2/c1-23-15-8-2-12(3-9-15)16(22)10-11-21-14-6-4-13(5-7-14)17(18,19)20/h2-11,21H,1H3
AVNZOIFMHRRKRI-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)C=CNC1=CC=C(C=C1)C(F)(F)F
C17H14F3NO2
COC1=CC=C(C=C1)C(=O)C=CNC1=CC=C(C=C1)C(F)(F)F
1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
1-(4-methoxyphenyl)-3-{[4-(trifluoromethyl)phenyl]amino}prop-2-en-1-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0000138","CHEMONTID:0003670","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0002458","CHEMONTID:0000275","CHEMONTID:0003890","CHEMONTID:0001363","CHEMONTID:0004218","CHEMONTID:0000470","CHEMONTID:0003940","CHEMONTID:000151...
null
null
InChI=1S/C19H17F6NO3S2/c1-12-6-26-7-15(31(27,28)11-19(23,24)25)16(12)17(8-29-9-17)13-2-4-14(5-3-13)30-10-18(20,21)22/h2-7H,8-11H2,1H3
AVODRJICMJDNFN-UHFFFAOYSA-N
CC1=C(C(=CN=C1)[S](=O)(=O)CC(F)(F)F)C1(COC1)C1=CC=C(SCC(F)(F)F)C=C1
C19H17F6NO3S2
null
null
3-methyl-5-(2,2,2-trifluoroethanesulfonyl)-4-(3-{4-[(2,2,2-trifluoroethyl)sulfanyl]phenyl}oxetan-3-yl)pyridine
null
null
null
InChI=1S/C25H22F3N5O.C2HF3O2/c1-16-4-2-5-17(12-16)15-33-20(13-18-6-8-21(25(26,27)28)31-23(18)33)24(34)30-19-7-9-22(29-14-19)32-10-3-11-32;3-2(4,5)1(6)7/h2,4-9,12-14H,3,10-11,15H2,1H3,(H,30,34);(H,6,7)
AVODXEHTCVUKSJ-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CC1=CC=CC(CN2C(=CC3=CC=C(N=C23)C(F)(F)F)C(=O)NC2=CN=C(C=C2)N2CCC2)=C1
C27H23F6N5O3
null
null
N-[6-(azetidin-1-yl)pyridin-3-yl]-1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C22H39N5O7/c1-14(24-20(32)26(5)6)17(28)25-15(18(29)27-13-9-11-16(27)19(30)31)10-7-8-12-23-21(33)34-22(2,3)4/h14-16H,7-13H2,1-6H3,(H,23,33)(H,24,32)(H,25,28)(H,30,31)/t14-,15+,16+/m0/s1
AVOIUXPYNNBQAO-ARFHVFGLSA-N
C[C@H](NC(=O)N(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(O)=O
C22H39N5O7
CC(NC(=O)N(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCCC1C(O)=O
null
(2R)-1-[(2R)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2S)-2-[(dimethylcarbamoyl)amino]propanamido]hexanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C19H19ClN2O4/c1-25-19(24)15(10-23)6-14-7-16(4-5-17(14)20)26-11-12-8-21-18(22-9-12)13-2-3-13/h4-5,7-10,13,23H,2-3,6,11H2,1H3
AVOIVNDJVHRMBK-UHFFFAOYSA-N
COC(=O)C(CC1=C(Cl)C=CC(OCC2=CN=C(N=C2)C2CC2)=C1)=CO
C19H19ClN2O4
null
null
methyl 2-({2-chloro-5-[(2-cyclopropylpyrimidin-5-yl)methoxy]phenyl}methyl)-3-hydroxyprop-2-enoate
null
null
null
InChI=1S/C37H40N8O4/c1-21-18-25(19-22(2)26(21)20-38)45-34(31-23(3)41(14-13-28(31)40-45)36(47)49-37(4,5)6)43-16-15-42(35(43)46)30-12-11-29-32-27(8-7-17-48-33(30)32)39-44(29)24-9-10-24/h11-12,15-16,18-19,23-24H,7-10,13-14,17H2,1-6H3/t23-/m0/s1
AVOJVHTWIUMDDQ-QHCPKHFHSA-N
C[C@@H]1N(CCC2=NN(C(N3C=CN(C3=O)C3=CC=C4N(N=C5CCCOC3=C45)C3CC3)=C12)C1=CC(C)=C(C#N)C(C)=C1)C(=O)OC(C)(C)C
C37H40N8O4
CC1N(CCC2=NN(C(N3C=CN(C3=O)C3=CC=C4N(N=C5CCCOC3=C45)C3CC3)=C12)C1=CC(C)=C(C#N)C(C)=C1)C(=O)OC(C)(C)C
null
tert-butyl (4S)-2-(4-cyano-3,5-dimethylphenyl)-3-(3-{3-cyclopropyl-9-oxa-2,3-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-7-yl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-4-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
null
null
null
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
AVOLMBLBETYQHX-UHFFFAOYSA-N
CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
C13H12Cl2O4
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0003670","CHEMONTID:0000321","CHEMONTID:0002564","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003674","CHEMONTID:0001030","CHEMONTID:0001363","CHEMONTID:0003888","CHEMONTID:0000275","CHEMONTID:0001205","CHEMONTID:000...
{"de":8,"no":205,"rs":4,"be":1,"fi":78,"hk":15,"tw":19,"hn":2,"jp":1864,"fr":1,"nz":22,"ua":1,"br":6,"se":7,"sg":61,"wo":3798,"gb":130,"ea":35,"ca":1551,"us":6896,"eg":2,"il":11,"sv":3,"uy":11,"ch":2,"in":245,"za":14,"cn":30,"ep":3232,"it":8,"mx":1,"co":24,"gt":5,"cr":17,"cu":2,"au":4,"cz":1,"pl":2,"nl":39}
ETHACRYNIC ACID
InChI=1S/C17H21N3O2S/c1-11-13(10-9-12-7-5-4-6-8-12)23-17(20-11)14(15(21)18-2)16(22)19-3/h4-11,13,20H,1-3H3,(H,18,21)(H,19,22)/t11-,13+/m1/s1
AVOQEFLZIYHARZ-YPMHNXCESA-N
CNC(=O)C(C(=O)NC)=C1N[C@H](C)[C@@H](S1)C=CC1=CC=CC=C1
C17H21N3O2S
null
null
N,N'-dimethyl-2-[(4R,5S)-4-methyl-5-(2-phenylethenyl)-1,3-thiazolidin-2-ylidene]propanediamide
null
null
null
InChI=1S/C16H11F3O4/c1-11-15(13(20)8-10-21-11)22-9-4-6-12-5-2-3-7-14(12)23-16(17,18)19/h2-3,5,7-8,10H,9H2,1H3
AVOXZCCXDJIEKX-UHFFFAOYSA-N
CC1=C(OCC#CC2=C(OC(F)(F)F)C=CC=C2)C(=O)C=CO1
C16H11F3O4
null
null
2-methyl-3-({3-[2-(trifluoromethoxy)phenyl]prop-2-yn-1-yl}oxy)-4H-pyran-4-one
null
null
null
InChI=1S/C26H32F3NO/c1-2-3-4-11-21-30(25(31)26(27,28)29)24(20-19-23-15-9-6-10-16-23)18-12-17-22-13-7-5-8-14-22/h5-10,12-16,18,24H,2-4,11,17,19-21H2,1H3/b18-12+
AVOZUHUJUJYOGT-LDADJPATSA-N
CCCCCCN(C(CCC1=CC=CC=C1)\C=C\CC1=CC=CC=C1)C(=O)C(F)(F)F
C26H32F3NO
null
null
N-[(4E)-1,6-diphenylhex-4-en-3-yl]-2,2,2-trifluoro-N-hexylacetamide
null
null
null
InChI=1S/C24H22N6O3S/c31-23(28-24-25-12-15-34-24)21-20(16-4-8-18(9-5-16)29-13-2-1-3-14-29)26-22(27-21)17-6-10-19(11-7-17)30(32)33/h4-12,15H,1-3,13-14H2,(H,26,27)(H,25,28,31)
AVPAYWYLPCPUME-UHFFFAOYSA-N
O=C(NC1=NC=CS1)C1=C(NC(=N1)C1=CC=C(C=C1)[N](=O)=O)C1=CC=C(C=C1)N1CCCCC1
C24H22N6O3S
null
null
2-(4-nitrophenyl)-5-[4-(piperidin-1-yl)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C14H12F3N3O3S/c1-8-20(5-6-24-8)13(21)22-10-4-2-3-9(7-10)11-18-12(23-19-11)14(15,16)17/h2-4,7-8H,5-6H2,1H3
AVPCHUWAUOAFMB-UHFFFAOYSA-N
CC1SCCN1C(=O)OC1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)F
C14H12F3N3O3S
null
null
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl 2-methyl-1,3-thiazolidine-3-carboxylate
null
null
null
InChI=1S/C65/c1-2-3-4-5-64-60-52-44-34-24-16-8-6-7-10-14-12(8)20-28-22(14)32-26-18(10)19-11(7)15-13-9(6)17(16)25-31-21(13)29-23(15)33-27(19)37-36(26)46-40(32)50-42(28)48(38(44)30(20)24)56(60)58(50)62-54(46)55-47(37)41(33)51-43(29)49-39(31)45(35(25)34)53(52)61(64)57(49)59(51)63(55)65(5,62)64
AVPHBZCPCFTSSP-UHFFFAOYSA-N
[C]=C=C=C=C1C23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(C6=C8C%16=C%10%14)=C4C4=C%17C6=C%15C8=C%13C%10=C%12C%12=C%13C%11=C9C9=C7C7=C%11C9=C%13C9=C%13C%11=C(C%11=C%13C%13=C%14C(=C%10C%13=C%129)C8=C6C6=C4C12C%11=C%146)C3=C57
C65
null
null
4-{dotriacontacyclo[13.10.34.1⁸,¹².1¹⁰,¹⁷.0²,³⁰.0³,³³.0⁴,²⁵.0⁵,³⁵.0⁶,³⁷.0⁷,²⁴.0⁹,²³.0¹¹,¹⁶.0¹³,³⁹.0¹⁴,⁴⁹.0¹⁸,⁵⁸.0¹⁹,⁵⁶.0²⁰,²⁷.0²²,²⁶.0²⁷,²⁹.0²⁹,⁵⁵.0³¹,⁵⁴.0³²,⁴⁴.0³⁴,⁴³.0³⁶,⁴¹.0⁴⁰,⁴⁸.0⁴²,⁴⁷.0⁴⁵,⁵³.0⁴⁶,⁵¹.0⁵⁰,⁵⁹.0⁵²,⁵⁷.0²¹,⁶⁰.0³⁸,⁶¹]henhexaconta-1(25),2,4,6(37),7(24),8(61),9(23),10,12,14(49),15,17(60),18,20,22(26),30,32(...
null
null
null
InChI=1S/C19H20ClN3S/c1-2-13-11-15-18(14-7-3-4-8-16(14)20)21-12-17(22-19(15)24-13)23-9-5-6-10-23/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3
AVPJKFXPHQYMEU-UHFFFAOYSA-N
CCC1=CC2=C(S1)N=C(CN=C2C1=C(Cl)C=CC=C1)N1CCCC1
C19H20ClN3S
null
null
1-[5-(2-chlorophenyl)-7-ethyl-3H-thieno[2,3-e][1,4]diazepin-2-yl]pyrrolidine
null
null
null
InChI=1S/C21H18ClF3N4O7S/c1-4-35-14(30)8-20(19(32)36-5-2)15-11(18(31)34-3)6-10(22)7-13(15)29-17(27-20)16(12(9-26)28-29)37(33)21(23,24)25/h6-7,27H,4-5,8H2,1-3H3
AVPJURTWLNXXSG-UHFFFAOYSA-N
CCOC(=O)CC1(NC2=C(C(=NN2C2=CC(Cl)=CC(C(=O)OC)=C12)C#N)[S](=O)C(F)(F)F)C(=O)OCC
C21H18ClF3N4O7S
null
null
5-ethyl 6-methyl 8-chloro-2-cyano-5-(2-ethoxy-2-oxoethyl)-3-trifluoromethanesulfinyl-4H,5H-pyrazolo[1,5-a]quinazoline-5,6-dicarboxylate
null
null
null
InChI=1S/C16H11ClF6N4S/c1-5-2-6(18)3-7-8(4-28-11(5)7)10(13(19)20)25-15-26-12(17)9(14(24)27-15)16(21,22)23/h2-4,10,13H,1H3,(H3,24,25,26,27)
AVPKTOOYGXGMDF-UHFFFAOYSA-N
CC1=C2SC=C(C(NC3=NC(N)=C(C(Cl)=N3)C(F)(F)F)C(F)F)C2=CC(F)=C1
C16H11ClF6N4S
null
null
6-chloro-N2-[2,2-difluoro-1-(5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C30H37NO5/c1-22(31-19-28(32)25-11-14-29-26(18-25)21-35-30(2,3)36-29)17-23-9-12-27(13-10-23)34-16-15-33-20-24-7-5-4-6-8-24/h4-14,18,22,28,31-32H,15-17,19-21H2,1-3H3/t22-,28-/m0/s1
AVPNSWLSYFBSRO-DWACAAAGSA-N
C[C@@H](CC1=CC=C(C=C1)OCCOCC2=CC=CC=C2)NC[C@@H](C3=CC4=C(C=C3)OC(OC4)(C)C)O
C30H37NO5
CC(CC1=CC=C(C=C1)OCCOCC2=CC=CC=C2)NCC(C3=CC4=C(C=C3)OC(OC4)(C)C)O
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2S)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol
(1R)-2-{[(2S)-1-{4-[2-(benzyloxy)ethoxy]phenyl}propan-2-yl]amino}-1-(2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-6-yl)ethan-1-ol
{"alternativeParents":["CHEMONTID:0002701","CHEMONTID:0002811","CHEMONTID:0002542","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004472","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001897","CHEMONTID:0001661","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004140","CHEMONTID:0004557","CHEMONTID:000415...
{"ep":1,"us":2}
null
InChI=1S/C26H27Cl2N7O2/c1-14-12-35(13-15(2)31-14)17-4-7-23(30-9-17)32-26(36)25-19-8-18(5-6-22(19)33-34-25)37-16(3)24-20(27)10-29-11-21(24)28/h4-11,14-16,31H,12-13H2,1-3H3,(H,33,34)(H,30,32,36)/t14-,15+,16?
AVPORZKVIWYFPM-XYPWUTKMSA-N
C[C@@H]1CN(C[C@@H](N1)C)C2=CN=C(C=C2)NC(=O)C3=NNC4=C3C=C(C=C4)OC(C)C5=C(C=NC=C5Cl)Cl
C26H27Cl2N7O2
CC1CN(CC(N1)C)C2=CN=C(C=C2)NC(=O)C3=NNC4=C3C=C(C=C4)OC(C)C5=C(C=NC=C5Cl)Cl
5-[1-(3,5-dichloropyridin-4-yl)ethoxy]-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridin-2-yl]-1H-indazole-3-carboxamide
5-[1-(3,5-dichloropyridin-4-yl)ethoxy]-N-{5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridin-2-yl}-1H-indazole-3-carboxamide
null
null
null
InChI=1S/C24H22F6N6O3S/c1-5-39-22-20(24(28,29)30)12(2)31-35(22)17-10-18(38-4)19(9-13(17)21(26)27)40-11-14-15(25)7-6-8-16(14)36-23(37)34(3)32-33-36/h6-10,21H,5,11H2,1-4H3
AVPPVAFXLAFLLL-UHFFFAOYSA-N
CCOC1=C(C(C)=NN1C1=C(C=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(OC)=C1)C(F)F)C(F)(F)F
C24H22F6N6O3S
null
null
1-[2-({[5-(difluoromethyl)-4-[5-ethoxy-3-methyl-4-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methoxyphenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H77N11O14/c1-21(2)18-27(48-34(58)25(12-7-9-15-43)46-38(62)31(45)23(5)56)35(59)49-28(19-54)36(60)51-32(22(3)4)39(63)47-26(13-8-10-16-44)41(65)53-17-11-14-30(53)37(61)52-33(24(6)57)40(64)50-29(20-55)42(66)67/h21-33,54-57H,7-20,43-45H2,1-6H3,(H,46,62)(H,47,63)(H,48,58)(H,49,59)(H,50,64)(H,51,60)(H,52,61)(H,66,...
AVPRAQJFQJSUIX-KAYHSTKUSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O
C42H77N11O14
null
null
(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C21H21FO2/c1-15(2)13-21(24-4)20-14-18(22)10-9-17(20)8-5-16-6-11-19(23-3)12-7-16/h6-7,9-12,14,21H,1,13H2,2-4H3
AVPWIGPAZRFUON-UHFFFAOYSA-N
COC(CC(C)=C)C1=C(C=CC(F)=C1)C#CC1=CC=C(OC)C=C1
C21H21FO2
null
null
4-fluoro-2-(1-methoxy-3-methylbut-3-en-1-yl)-1-[2-(4-methoxyphenyl)ethynyl]benzene
null
null
null
InChI=1S/C15H24O5/c1-15-8-7-11(16)13(14(17)19-3)10(15)5-4-6-12(15)20-9-18-2/h10,12-13H,4-9H2,1-3H3/t10-,12-,13-,15-/m1/s1
AVPYUBGUXNZMBN-DSJHFPPSSA-N
[H][C@]12CCC[C@@H](OCOC)[C@]1(C)CCC(=O)[C@@H]2C(=O)OC
C15H24O5
[H]C12CCCC(OCOC)C1(C)CCC(=O)C2C(=O)OC
methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-1,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
methyl (1R,4aR,5R,8aR)-5-(methoxymethoxy)-4a-methyl-2-oxo-decahydronaphthalene-1-carboxylate
{"alternativeParents":["CHEMONTID:0003416","CHEMONTID:0003487","CHEMONTID:0001137","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000133","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass"...
null
null
InChI=1S/C25H24Cl2F2N4O4/c1-5-35-21-11-22(24(28)29)37-23(21)15-9-18(27)20(10-17(15)26)36-12-16-14(13(2)3)7-6-8-19(16)33-25(34)32(4)30-31-33/h6-11,13,24H,5,12H2,1-4H3
AVQAWHHKZSGAOO-UHFFFAOYSA-N
CCOC1=C(OC(=C1)C(F)F)C1=C(Cl)C=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C(Cl)=C1
C25H24Cl2F2N4O4
null
null
1-[2-({2,5-dichloro-4-[5-(difluoromethyl)-3-ethoxyfuran-2-yl]phenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C4H9Cl2O4P/c1-4(5,6)10-11(7,8-2)9-3/h1-3H3
AVQDUVMTSXDVHE-UHFFFAOYSA-N
CO[P](=O)(OC)OC(C)(Cl)Cl
C4H9Cl2O4P
CC(OP(=O)(OC)OC)(Cl)Cl
1,1-dichloroethyl dimethyl phosphate
1,1-dichloroethyl dimethyl phosphate
{"alternativeparents":["CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026"],"class":"CHEMONTID:0000402","directparent":"CHEMONTID:0003460","intermediatenodes":["CHEMONTID:0003457"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass"...
{"wo":1}
null
InChI=1S/C14H16Br2OS/c15-8-3-1-2-4-9-17-13-6-5-12(16)14-11(13)7-10-18-14/h5-7,10H,1-4,8-9H2
AVQGNRPBIISYMP-UHFFFAOYSA-N
BrCCCCCCOC1=C2C=CSC2=C(Br)C=C1
C14H16Br2OS
null
null
7-bromo-4-[(6-bromohexyl)oxy]-1-benzothiophene
null
null
null
InChI=1S/C16H12Cl2N2O3S/c1-9-2-3-10(15-19-5-11(17)6-20-15)4-12(9)16(18)13(21)7-24(23)8-14(16)22/h2-6H,7-8H2,1H3
AVQHQOFZSFGXSB-UHFFFAOYSA-N
CC1=CC=C(C=C1C1(Cl)C(=O)C[S](=O)CC1=O)C1=NC=C(Cl)C=N1
C16H12Cl2N2O3S
null
null
4-chloro-4-[5-(5-chloropyrimidin-2-yl)-2-methylphenyl]-1λ⁴-thiane-1,3,5-trione
null
null
null
InChI=1S/C22H17N5O2/c28-22(16-2-1-3-18(14-16)26-17-4-9-23-10-5-17)27-21-15-20(8-13-25-21)29-19-6-11-24-12-7-19/h1-15H,(H,23,26)(H,25,27,28)
AVQJLMWQVBCHDM-UHFFFAOYSA-N
C1=CC(=CC(=C1)NC2=CC=NC=C2)C(=O)NC3=NC=CC(=C3)OC4=CC=NC=C4
C22H17N5O2
C1=CC(=CC(=C1)NC2=CC=NC=C2)C(=O)NC3=NC=CC(=C3)OC4=CC=NC=C4
3-(pyridin-4-ylamino)-N-(4-pyridin-4-yloxy-2-pyridinyl)benzamide
3-[(pyridin-4-yl)amino]-N-[4-(pyridin-4-yloxy)pyridin-2-yl]benzamide
null
null
null
InChI=1S/C22H19N5S/c1-27(2)17-6-3-14(4-7-17)20-12-19-21(28-20)22(25-13-24-19)26-16-5-8-18-15(11-16)9-10-23-18/h3-13,23H,1-2H3,(H,24,25,26)
AVQMTMSXPUCVLJ-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1=CC2=NC=NC(NC3=CC=C4NC=CC4=C3)=C2S1
C22H19N5S
CN(C)C1=CC=C(C=C1)C2=CC3=C(S2)C(=NC=N3)NC4=CC5=C(C=C4)NC=C5
6-[4-(dimethylamino)phenyl]-N-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-amine
N-{6-[4-(dimethylamino)phenyl]thieno[3,2-d]pyrimidin-4-yl}-1H-indol-5-amine
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003482","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002020","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"cn":2,"ep":1,"jp":1,"no":1,"us":2,"wo":1}
null
InChI=1S/C19H25NOSeSi/c1-19(2,3)23(4,5)21-18(22)20(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15H,1-5H3
AVQNDMKFSRDKSK-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OC(=[Se])N(C1=CC=CC=C1)C2=CC=CC=C2
C19H25NOSeSi
CC(C)(C)[Si](C)(C)OC(=[Se])N(C1=CC=CC=C1)C2=CC=CC=C2
O-[tert-butyl(dimethyl)silyl] N,N-diphenylcarbamoselenoate
N-{[(tert-butyldimethylsilyl)oxy]methaneselenoyl}-N-phenylaniline
{"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0003998","CHEMONTID:0002468","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic ben...
null
null
InChI=1S/C19H15BrF4N8O2/c1-25-16-7-15(12(8-26-16)19(22,23)24)31-4-3-17(27-31)34-9-11-13(20)5-10(21)6-14(11)32-18(33)30(2)28-29-32/h3-8H,9H2,1-2H3,(H,25,26)
AVQPDHKYHDVOJO-UHFFFAOYSA-N
CNC1=NC=C(C(=C1)N1C=CC(OCC2=C(C=C(F)C=C2Br)N2N=NN(C)C2=O)=N1)C(F)(F)F
C19H15BrF4N8O2
null
null
1-{3-bromo-5-fluoro-2-[({1-[2-(methylamino)-5-(trifluoromethyl)pyridin-4-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H21ClN2O4S/c1-11(2)17(21-26(3,24)25)18(23)20-16-9-6-13(19)10-15(16)12-4-7-14(22)8-5-12/h4-11,17,21-22H,1-3H3,(H,20,23)/t17-/m0/s1
AVQQQWLVJRPDOL-KRWDZBQOSA-N
CC(C)[C@H](N[S](C)(=O)=O)C(=O)NC1=C(C=C(Cl)C=C1)C1=CC=C(O)C=C1
C18H21ClN2O4S
null
null
(2S)-N-{5-chloro-4'-hydroxy-[1,1'-biphenyl]-2-yl}-2-methanesulfonamido-3-methylbutanamide
null
null
null
InChI=1S/C20H13ClF4N2O3/c1-2-5-29-18(28)8-13(11-3-4-16(22)17(23)7-11)14(9-26)12-6-15(21)19(27-10-12)30-20(24)25/h3-4,6-7,10,13-14,20H,8H2,1H3/t13-,14-/m1/s1
AVQVDCDDGMMBEL-ZCWZLOQUSA-N
CC#COC(=O)C[C@@H]([C@H](C#N)C1=CN=C(OC(F)F)C(Cl)=C1)C1=CC(F)=C(F)C=C1
C20H13ClF4N2O3
null
null
prop-1-yn-1-yl (3S,4S)-4-[5-chloro-6-(difluoromethoxy)pyridin-3-yl]-4-cyano-3-(3,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C20H18ClN9O3/c1-23-19-12(8-22)9-24-10-15(19)29-17(21)7-18(25-29)33-11-13-14(5-4-6-16(13)32-3)30-20(31)28(2)26-27-30/h4-7,9-10H,11H2,1-3H3,(H,23,24)
AVQXBPZWDWKEPO-UHFFFAOYSA-N
CNC1=C(C=NC=C1N1N=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1Cl)C#N
C20H18ClN9O3
null
null
5-(5-chloro-3-{[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-4-(methylamino)pyridine-3-carbonitrile
null
null
null
InChI=1S/C38H52N6O10/c1-21(32(46)42-23(3)34(48)44-30(35(49)50)18-12-13-19-39-36(51)54-38(5,6)7)40-31(45)22(2)41-33(47)24(4)43-37(52)53-20-29-27-16-10-8-14-25(27)26-15-9-11-17-28(26)29/h8-11,14-17,21-24,29-30H,12-13,18-20H2,1-7H3,(H,39,51)(H,40,45)(H,41,47)(H,42,46)(H,43,52)(H,44,48)(H,49,50)/t21-,22-,23-,24-,30-/m0/s1
AVQXGBRXXWVPAM-CPXXAYHPSA-N
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
C38H52N6O10
CC(C(=O)NC(C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
null
{"alternativeParents":["CHEMONTID:0004148","CHEMONTID:0000020","CHEMONTID:0002309","CHEMONTID:0004314","CHEMONTID:0003086","CHEMONTID:0000489","CHEMONTID:0000338","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000027...
null
null
InChI=1S/C24H19ClO6/c1-29-22(26)16-8-4-14(5-9-16)19-12-18(24(28)31-3)13-20(21(19)25)15-6-10-17(11-7-15)23(27)30-2/h4-13H,1-3H3
AVQZPHMEMROUOB-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C1=CC(=CC(=C1Cl)C1=CC=C(C=C1)C(=O)OC)C(=O)OC
C24H19ClO6
null
null
3,4'-dimethyl 6-chloro-5-[4-(methoxycarbonyl)phenyl]-[1,1'-biphenyl]-3,4'-dicarboxylate
null
null
null
InChI=1S/C32H42N8O/c1-3-23-18-26(30-36-37-38-39(30)2)22-27(20-23)34-31(41)35-32(12-5-4-6-13-32)14-17-40-16-7-8-28(40)21-24-9-10-29-25(19-24)11-15-33-29/h9-11,15,18-20,22,28,33H,3-8,12-14,16-17,21H2,1-2H3,(H2,34,35,41)
AVRAJWKILSNQPT-UHFFFAOYSA-N
CCC1=CC(NC(=O)NC2(CCN3CCCC3CC3=CC=C4NC=CC4=C3)CCCCC2)=CC(=C1)C1=NN=NN1C
C32H42N8O
null
null
3-[3-ethyl-5-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-1-[1-(2-{2-[(1H-indol-5-yl)methyl]pyrrolidin-1-yl}ethyl)cyclohexyl]urea
null
null
null
InChI=1S/C19H12F3N7O/c20-19(21,22)15-4-2-1-3-14(15)18(30)26-6-5-13-7-12(8-23)17(16(9-24)28-13)29-11-25-10-27-29/h1-4,7,10-11H,5-6H2,(H,26,30)
AVRASGVHAGEMLU-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)C(=O)NCCC1=NC(C#N)=C(N2C=NC=N2)C(=C1)C#N
C19H12F3N7O
null
null
N-{2-[4,6-dicyano-5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C15H22O4/c1-3-5-10-19-15(17)13-9-7-6-8-12(13)11-14(16)18-4-2/h6-9,12-13H,3-5,10-11H2,1-2H3/t12-,13+/m0/s1
AVRAXHGRQXLCHC-QWAQRTLVSA-N
CCCCOC(=O)[C@@H]1C=CC=C[C@H]1CC(=O)OCC
C15H22O4
null
null
butyl (1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohexa-2,4-diene-1-carboxylate
null
null
null
InChI=1S/C18H15N5/c1-2-6-16-15(5-1)22-18(14-8-11-19-12-9-14)23(16)13-21-17-7-3-4-10-20-17/h1-12H,13H2,(H,20,21)
AVRFLTXTOKUIOR-UHFFFAOYSA-N
C(NC1=CC=CC=N1)N1C2=CC=CC=C2N=C1C1=CC=NC=C1
C18H15N5
C(NC1=CC=CC=N1)N1C2=CC=CC=C2N=C1C1=CC=NC=C1
null
N-{[2-(pyridin-4-yl)-1H-1,3-benzodiazol-1-yl]methyl}pyridin-2-amine
null
null
null
InChI=1S/C25H30F3NS2/c1-3-4-5-6-9-19(2)31-25(29-23-11-8-7-10-22(23)28)14-15-30-24-16-20(17-26)12-13-21(24)18-27/h7-8,10-16,19H,3-6,9,17-18H2,1-2H3/b15-14+,29-25?
AVRIPTQLXXBGGO-ZPLDAVPISA-N
CCCCCCC(C)SC(\C=C\SC1=C(CF)C=CC(CF)=C1)=NC1=C(F)C=CC=C1
C25H30F3NS2
null
null
(2E)-3-{[2,5-bis(fluoromethyl)phenyl]sulfanyl}-N-(2-fluorophenyl)-1-(octan-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C24H28N2O4S/c1-7-15-10-9-11-16-12-13-17(31-6)19(18(15)16)20-21(30-24(28)14(3)4)22(29-8-2)25-26(5)23(20)27/h9-14H,7-8H2,1-6H3
AVRNDTOPTGMASI-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(=C1OC(=O)C(C)C)C1=C(SC)C=CC2=C1C(CC)=CC=C2
C24H28N2O4S
CCOC1=NN(C)C(=O)C(=C1OC(=O)C(C)C)C1=C(SC)C=CC2=C1C(CC)=CC=C2
null
3-ethoxy-5-[8-ethyl-2-(methylsulfanyl)naphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C22H26N8O2/c1-23-14-9-10-30(12-14)15-7-8-18(19(31)11-15)28-22-26-13-25-21(29-22)27-17-6-4-3-5-16(17)20(32)24-2/h3-8,11,13-14,23,31H,9-10,12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
AVRNWPXMJYYBSO-UHFFFAOYSA-N
CNC1CCN(C1)C1=CC(O)=C(NC2=NC=NC(NC3=C(C=CC=C3)C(=O)NC)=N2)C=C1
C22H26N8O2
null
null
2-{[4-({2-hydroxy-4-[3-(methylamino)pyrrolidin-1-yl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-N-methylbenzamide
null
null
null
InChI=1S/C14H8ClF3N4O3S/c1-23-8-4-20-13(21-5-8)24-10-2-7(25-14(16,17)18)3-19-11(10)9-6-26-22-12(9)15/h2-6H,1H3
AVRVORKJPORUSW-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC(OC(F)(F)F)=C2)C2=CSN=C2Cl)N=C1
C14H8ClF3N4O3S
null
null
2-{[2-(3-chloro-1,2-thiazol-4-yl)-5-(trifluoromethoxy)pyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C17H10Cl3F3N2O2/c1-27-8-5-11(22)13(12(23)6-8)25-14(16(19)24-17(25)20)15(26)9-3-2-7(21)4-10(9)18/h2-6,15,26H,1H3
AVRWFNKMCQJZCU-UHFFFAOYSA-N
COC1=CC(F)=C(N2C(Cl)=NC(Cl)=C2C(O)C2=C(Cl)C=C(F)C=C2)C(F)=C1
C17H10Cl3F3N2O2
null
null
(2-chloro-4-fluorophenyl)[2,4-dichloro-1-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-5-yl]methanol
null
null
null
InChI=1S/C23H22F5NO2/c1-23(2,3)11-20(30)31-8-7-14(13-9-18(26)22(28)19(27)10-13)15(12-29)21-16(24)5-4-6-17(21)25/h4-6,9-10,14-15H,7-8,11H2,1-3H3/t14-,15+/m1/s1
AVRXWTHBZAEEJK-CABCVRRESA-N
CC(C)(C)CC(=O)OCC[C@@H]([C@H](C#N)C1=C(F)C=CC=C1F)C1=CC(F)=C(F)C(F)=C1
C23H22F5NO2
null
null
(3S,4S)-4-cyano-4-(2,6-difluorophenyl)-3-(3,4,5-trifluorophenyl)butyl 3,3-dimethylbutanoate
null
null
null
InChI=1S/C25H30N6O4S/c1-6-26-21-28-22(30-23(29-21)36-5)31(25(2,3)4)19(20(32)34-18-15-11-8-12-16-18)35-24(33)27-17-13-9-7-10-14-17/h7-16,19H,6H2,1-5H3,(H,27,33)(H,26,28,29,30)
AVSAKBNYQZEDCA-UHFFFAOYSA-N
CCNC1=NC(=NC(SC)=N1)N(C(OC(=O)NC1=CC=CC=C1)C(=O)OC1=CC=CC=C1)C(C)(C)C
C25H30N6O4S
null
null
phenyl 2-{tert-butyl[4-(ethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}-2-[(phenylcarbamoyl)oxy]acetate
null
null
null
InChI=1S/C24H18ClF2N/c1-2-3-8-19-12-13-21(23(25)16-19)22(15-18-9-5-4-6-10-18)24(26,27)20-11-7-14-28-17-20/h4-7,9-17H,2H2,1H3
AVSBGQMMLGWSSS-UHFFFAOYSA-N
CCC#CC1=CC(Cl)=C(C=C1)C(=CC1=CC=CC=C1)C(F)(F)C1=CN=CC=C1
C24H18ClF2N
null
null
3-{2-[4-(but-1-yn-1-yl)-2-chlorophenyl]-1,1-difluoro-3-phenylprop-2-en-1-yl}pyridine
null
null
null
InChI=1S/C24H22F2N4O3/c1-14-4-2-3-5-16(14)11-27-22(31)10-18-12-28-24(33)21-9-17(13-30(18)21)29-23(32)15-6-7-19(25)20(26)8-15/h2-9,13,18H,10-12H2,1H3,(H,27,31)(H,28,33)(H,29,32)
AVSDDKDXAWDTTL-UHFFFAOYSA-N
CC1=C(CNC(=O)CC2CNC(=O)C3=CC(NC(=O)C4=CC(F)=C(F)C=C4)=CN23)C=CC=C1
C24H22F2N4O3
null
null
3,4-difluoro-N-[4-({[(2-methylphenyl)methyl]carbamoyl}methyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
null
null
null
InChI=1S/C20H20BrClN2O3/c1-13-3-5-14(6-4-13)16(10-19(25)27-8-7-26-2)17(11-23)15-9-18(22)20(21)24-12-15/h3-6,9,12,16-17H,7-8,10H2,1-2H3/t16-,17-/m1/s1
AVSHHIAEBUCYNE-RXQGYGPJSA-N
COCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Br)C(Cl)=C1)C1=CC=C(C)C=C1
C20H20BrClN2O3
null
null
2-methoxyethyl (3S,4S)-4-(6-bromo-5-chloropyridin-3-yl)-4-cyano-3-(4-methylphenyl)butanoate
null
null
null
InChI=1S/C44H44ClF3N2O9/c1-8-35(50-54-9-2)39-36(51)20-30(38-26(5)18-25(4)19-27(38)6)21-37(39)57-43(53)59-42(29-12-10-24(3)11-13-29)58-41(52)28(7)55-32-14-16-33(17-15-32)56-40-34(45)22-31(23-49-40)44(46,47)48/h10-19,22-23,28,30,42H,8-9,20-21H2,1-7H3/b50-35+
AVSRPJAWNGNUPV-BAABIVDXSA-N
CCO\N=C(/CC)C1=C(CC(CC1=O)C1=C(C)C=C(C)C=C1C)OC(=O)OC(OC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1)C1=CC=C(C)C=C1
C44H44ClF3N2O9
CCON=C(CC)C1=C(CC(CC1=O)C1=C(C)C=C(C)C=C1C)OC(=O)OC(OC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1)C1=CC=C(C)C=C1
null
{[({2-[(1E)-1-(ethoxyimino)propyl]-3-oxo-5-(2,4,6-trimethylphenyl)cyclohex-1-en-1-yl}oxy)carbonyl]oxy}(4-methylphenyl)methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
null
null
null