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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/C31H28N6O2.2BrH/c32-20-26-2-6-30(7-3-26)24-38-34-22-28-10-16-36(17-11-28)14-1-15-37-18-12-29(13-19-37)23-35-39-25-31-8-4-27(21-33)5-9-31;;/h2-13,16-19,22-23H,1,14-15,24-25H2;2*1H/q+2;;/p-2
BPDPYAVSOABSKY-UHFFFAOYSA-L
[Br-].[Br-].N#CC1=CC=C(CON=CC2=CC=[N+](CCC[N+]3=CC=C(C=NOCC4=CC=C(C=C4)C#N)C=C3)C=C2)C=C1
C31H28Br2N6O2
null
null
4-({[(4-cyanophenyl)methoxy]imino}methyl)-1-{3-[4-({[(4-cyanophenyl)methoxy]imino}methyl)pyridin-1-ium-1-yl]propyl}pyridin-1-ium dibromide
null
null
null
InChI=1S/C31H24Cl4O6/c1-31(2,19-13-23(32)29(24(33)14-19)40-27(36)17-38-21-9-5-3-6-10-21)20-15-25(34)30(26(35)16-20)41-28(37)18-39-22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3
BPDSJMUTPVLPNX-UHFFFAOYSA-N
CC(C)(C1=CC(Cl)=C(OC(=O)COC2=CC=CC=C2)C(Cl)=C1)C1=CC(Cl)=C(OC(=O)COC2=CC=CC=C2)C(Cl)=C1
C31H24Cl4O6
null
null
2,6-dichloro-4-(2-{3,5-dichloro-4-[(2-phenoxyacetyl)oxy]phenyl}propan-2-yl)phenyl 2-phenoxyacetate
null
null
null
InChI=1S/C30H39FN2O4/c1-6-7-18-30(21-25(31)15-13-23-11-9-8-10-12-23)26-20-24(14-16-27(26)37-33(30)22(2)34)17-19-32-28(35)36-29(3,4)5/h8-12,14,16,20-21H,6-7,13,15,17-19H2,1-5H3,(H,32,35)/b25-21-
BPDUVARPFQGWOT-DAFNUICNSA-N
CCCCC1(\C=C(/F)CCC2=CC=CC=C2)N(OC2=CC=C(CCNC(=O)OC(C)(C)C)C=C12)C(C)=O
C30H39FN2O4
null
null
tert-butyl N-(2-{2-acetyl-3-butyl-3-[(1Z)-2-fluoro-4-phenylbut-1-en-1-yl]-2,3-dihydro-1,2-benzoxazol-5-yl}ethyl)carbamate
null
null
null
InChI=1S/C13H17N/c1-4-11-7-9-13(10-8-11)14-12(5-2)6-3/h1,7-10,12,14H,5-6H2,2-3H3
BPDWAWDBDSIBFN-UHFFFAOYSA-N
CCC(CC)NC1=CC=C(C=C1)C#C
C13H17N
CCC(CC)NC1=CC=C(C=C1)C#C
4-ethynyl-N-pentan-3-ylaniline
4-ethynyl-N-(pentan-3-yl)aniline
null
null
null
InChI=1S/C16H18O2/c17-16-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-15(13)18-16/h2,5-7,9,14H,1,3-4,8,10-11H2
BPDWHEQSRSCWCE-UHFFFAOYSA-N
O=C1CC(C2=CCCCC2)C2=C(CC=CC=C2)O1
C16H18O2
C1CCC(=CC1)C2CC(=O)OC3=C2C=CC=CC3
4-(cyclohexen-1-yl)-4,9-dihydro-3H-cyclohepta[b]pyran-2-one
4-(cyclohex-1-en-1-yl)-2H,3H,4H,9H-cyclohepta[b]pyran-2-one
{"alternativeparents":["CHEMONTID:0002354","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000086","directparent":"CHEMONTID:0001211","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic heteropo...
null
null
InChI=1S/C20H16F2N4O2S/c21-15-7-14(8-16(22)9-15)12-28-25-18(11-26-6-5-23-13-26)19-24-10-17(29-19)1-2-20(27)3-4-20/h5-10,13,27H,3-4,11-12H2
BPEAYKXTUYOYBJ-UHFFFAOYSA-N
OC1(CC1)C#CC1=CN=C(S1)C(CN1C=CN=C1)=NOCC1=CC(F)=CC(F)=C1
C20H16F2N4O2S
null
null
1-{2-[2-(1-{[(3,5-difluorophenyl)methoxy]imino}-2-(1H-imidazol-1-yl)ethyl)-1,3-thiazol-5-yl]ethynyl}cyclopropan-1-ol
null
null
null
InChI=1S/C28H27NO/c1-29(19-11-3-2-4-12-19)27(30)28-23-16-8-5-13-20(23)26(21-14-6-9-17-24(21)28)22-15-7-10-18-25(22)28/h5-10,13-19,26H,2-4,11-12H2,1H3
BPEBEEAGGNDROS-UHFFFAOYSA-N
CN(C1CCCCC1)C(=O)C23C4=CC=CC=C4C(C5=CC=CC=C52)C6=CC=CC=C36
C28H27NO
CN(C1CCCCC1)C(=O)C23C4=CC=CC=C4C(C5=CC=CC=C52)C6=CC=CC=C36
N-cyclohexyl-N-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxamide
N-cyclohexyl-N-methylpentacyclo[6.6.6.0²,⁷.0⁹,¹⁴.0¹⁵,²⁰]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxamide
null
null
null
InChI=1S/C21H15F2NS/c1-2-3-15-9-16-6-4-14(8-17(16)10-15)5-7-19-20(22)11-18(24-13-25)12-21(19)23/h4,6,8-9,11-12H,2-3,10H2,1H3
BPEFAASVDUDGJV-UHFFFAOYSA-N
CCCC1=CC2=C(C1)C=C(C=C2)C#CC3=C(C=C(C=C3F)N=C=S)F
C21H15F2NS
CCCC1=CC2=C(C1)C=C(C=C2)C#CC3=C(C=C(C=C3F)N=C=S)F
6-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]-2-propyl-1H-indene
6-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]-2-propyl-1H-indene
null
null
null
InChI=1S/C20H21Cl2N3O3S/c1-14(2)20(26)25(10-9-24-17-7-8-18(21)19(22)11-17)29(27,28)13-16-5-3-15(12-23)4-6-16/h3-8,11,14,24H,9-10,13H2,1-2H3
BPEGJEKNUOIDKP-UHFFFAOYSA-N
CC(C)C(=O)N(CCNC1=CC(Cl)=C(Cl)C=C1)[S](=O)(=O)CC1=CC=C(C=C1)C#N
C20H21Cl2N3O3S
null
null
N-[(4-cyanophenyl)methanesulfonyl]-N-{2-[(3,4-dichlorophenyl)amino]ethyl}-2-methylpropanamide
null
null
null
InChI=1S/C43H30N4/c1-2-11-28(12-3-1)41-35-16-4-7-17-38(35)44-43(45-41)29-20-22-32(23-21-29)47-27-37(34-15-6-9-19-40(34)47)31-25-30-13-10-24-46-39-18-8-5-14-33(39)36(26-31)42(30)46/h1-9,11-12,14-23,25-27H,10,13,24H2
BPEJTURIXMKZSG-UHFFFAOYSA-N
C1CN2C3=CC=CC=C3C3=CC(=CC(C1)=C23)C1=CN(C2=CC=CC=C12)C1=CC=C(C=C1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1
C43H30N4
null
null
7-{1-[4-(4-phenylquinazolin-2-yl)phenyl]-1H-indol-3-yl}-1-azatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5(16),6,8,10,12,14-hexaene
null
null
null
InChI=1S/C18H20N4O2/c19-11-13-1-3-15(4-2-13)17(23)12-22-9-7-14(8-10-22)16-5-6-18(24)21-20-16/h1-4,7,17,23H,5-6,8-10,12H2,(H,21,24)/t17-/m0/s1
BPEKLIDKLJZYOX-KRWDZBQOSA-N
O[C@@H](CN1CCC(=CC1)C1=NNC(=O)CC1)C1=CC=C(C=C1)C#N
C18H20N4O2
OC(CN1CCC(=CC1)C1=NNC(=O)CC1)C1=CC=C(C=C1)C#N
4-[(1R)-1-hydroxy-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
4-[(1R)-1-hydroxy-2-[4-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl]benzonitrile
null
null
null
InChI=1S/C12H18N4O4/c1-8-13-9(7-15(8)3)16-10(20-12(18)19-4)5-6-14(2)11(16)17/h7,10H,5-6H2,1-4H3
BPELRPAFVIPWGK-UHFFFAOYSA-N
COC(=O)OC1CCN(C)C(=O)N1C1=CN(C)C(C)=N1
C12H18N4O4
null
null
3-(1,2-dimethyl-1H-imidazol-4-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl methyl carbonate
null
null
null
InChI=1S/C23H21N3O4S/c1-17-7-13-20(14-8-17)31(27,28)26-15-22(24-25-26)21-5-3-4-6-23(21)30-16-18-9-11-19(29-2)12-10-18/h3-15H,16H2,1-2H3
BPEODZRZFJBODA-UHFFFAOYSA-N
COC1=CC=C(COC2=C(C=CC=C2)C2=CN(N=N2)[S](=O)(=O)C2=CC=C(C)C=C2)C=C1
C23H21N3O4S
null
null
4-{2-[(4-methoxyphenyl)methoxy]phenyl}-1-(4-methylbenzenesulfonyl)-1H-1,2,3-triazole
null
null
null
InChI=1S/C18H23ClF2N4O3/c1-10-8-14(28-16(26)11-6-4-5-7-11)25(17(27)24(10)3)13-9-12(18(2,20)21)15(19)23-22-13/h9-11,14H,4-8H2,1-3H3
BPEQTRSYSXHRDQ-UHFFFAOYSA-N
CC1CC(OC(=O)C2CCCC2)N(C(=O)N1C)C1=CC(=C(Cl)N=N1)C(C)(F)F
C18H23ClF2N4O3
null
null
3-[6-chloro-5-(1,1-difluoroethyl)pyridazin-3-yl]-1,6-dimethyl-2-oxo-1,3-diazinan-4-yl cyclopentanecarboxylate
null
null
null
InChI=1S/C25H22Cl2F2N4O4/c1-4-35-21-12-37-23(22(21)27)15-8-13(2)20(9-18(15)26)36-11-16-14(17-10-25(17,28)29)6-5-7-19(16)33-24(34)32(3)30-31-33/h5-9,12,17H,4,10-11H2,1-3H3
BPETWFIIZAPBOS-UHFFFAOYSA-N
CCOC1=COC(=C1Cl)C1=CC(C)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1Cl
C25H22Cl2F2N4O4
null
null
1-(2-{[5-chloro-4-(3-chloro-4-ethoxyfuran-2-yl)-2-methylphenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H50BN3O.Ni/c1-44(2,3)32-18-20-42-39(27-32)48(38-23-31(17-19-41(38)52-42)40-29-51(30-50-40)37-15-13-12-14-16-37)36-25-34(46(7,8)9)24-35(26-36)47(10,11)43-28-33(21-22-49-43)45(4,5)6;/h12-22,24-25,27-30H,1-11H3;/q-2;+2
BPEZLWIKHSKZHK-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2OC3=C4B(C2=C1)C1=CC(=CC2=[C-]1[Ni++]1([C-]4=C(C=C3)C3=CN(C=[N]13)C1=CC=CC=C1)[N]1=CC=C(C=C1C2(C)C)C(C)(C)C)C(C)(C)C |c:9,13,18,20,25,27,39,41,46,48,t:4,6,16,30,33,37,44,(1.33,8.67,;1.33,10.21,;,9.44,;,10.98,;2.67,10.98,;2.67,12.52,;4,13.29,;5.33,12.52,;6.47,13.28,;7.61,12.59,;7.77,11.19,;6.57,10.61,;5.3...
C47H50BN3NiO
null
null
null
null
null
null
InChI=1S/C18H14F3N3O3/c1-3-24-17(26)13(14(25)16(23-24)18(19,20)21)12-10(7-22)8-27-15-9(2)5-4-6-11(12)15/h4-6,25H,3,8H2,1-2H3
BPFBCJQHWGECLO-UHFFFAOYSA-N
CCN1N=C(C(O)=C(C1=O)C1=C(COC2=C(C)C=CC=C12)C#N)C(F)(F)F
C18H14F3N3O3
null
null
4-[2-ethyl-5-hydroxy-3-oxo-6-(trifluoromethyl)-2,3-dihydropyridazin-4-yl]-8-methyl-2H-chromene-3-carbonitrile
null
null
null
InChI=1S/C27H27F2N5O6S/c1-31-14-17-21(8-6-9-23(17)39-2)34-22(13-20(33-34)27(36)40-3)26(35)32-25-18(28)11-15(12-19(25)29)16-7-4-5-10-24(16)41(30,37)38/h4-12,22,31H,13-14H2,1-3H3,(H,32,35)(H2,30,37,38)
BPFDFGWFWPBNPY-UHFFFAOYSA-N
CNCC1=C(C=CC=C1OC)N1N=C(CC1C(=O)NC1=C(F)C=C(C=C1F)C1=C(C=CC=C1)[S](N)(=O)=O)C(=O)OC
C27H27F2N5O6S
CNCC1=C(C=CC=C1OC)N1N=C(CC1C(=O)NC1=C(F)C=C(C=C1F)C1=C(C=CC=C1)S(N)(=O)=O)C(=O)OC
null
methyl 5-({3,5-difluoro-2'-sulfamoyl-[1,1'-biphenyl]-4-yl}carbamoyl)-1-{3-methoxy-2-[(methylamino)methyl]phenyl}-4,5-dihydro-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C26H26BrF7N2O4/c1-3-6-15-13-17(24(39,25(29,30)31)26(32,33)34)8-10-20(15)40-12-5-4-11-36-21(37)23(2,35-22(36)38)16-7-9-19(28)18(27)14-16/h7-10,13-14,39H,3-6,11-12H2,1-2H3,(H,35,38)
BPFDXDSHERSDRZ-UHFFFAOYSA-N
CCCC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)O)OCCCCN2C(=O)C(NC2=O)(C)C3=CC(=C(C=C3)F)Br
C26H26BrF7N2O4
CCCC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)O)OCCCCN2C(=O)C(NC2=O)(C)C3=CC(=C(C=C3)F)Br
5-(3-bromo-4-fluorophenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
5-(3-bromo-4-fluorophenyl)-3-{4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl}-5-methylimidazolidine-2,4-dione
null
{"jp":1,"ep":2,"us":1}
null
InChI=1S/C21H17ClN4/c1-12-7-9-16-15(11-12)20(17-5-4-6-19(22)24-17)26-21(25-16)18-10-8-13(2)14(3)23-18/h4-11H,1-3H3
BPFFQTPIZKTAEY-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N=C(N=C2C1=CC=CC(Cl)=N1)C1=CC=C(C)C(C)=N1
C21H17ClN4
null
null
4-(6-chloropyridin-2-yl)-2-(5,6-dimethylpyridin-2-yl)-6-methylquinazoline
null
null
null
InChI=1S/C25H39NO3/c1-6-9-10-11-12-13-14-15-16-17-18-23-20(4)24(22(8-3)21(5)26-23)29-25(27)28-19-7-2/h7,17-18H,2,6,8-16,19H2,1,3-5H3
BPFFTBUJIMTQEO-UHFFFAOYSA-N
CCCCCCCCCCC=CC1=NC(C)=C(CC)C(OC(=O)OCC=C)=C1C
C25H39NO3
null
null
2-(dodec-1-en-1-yl)-5-ethyl-3,6-dimethylpyridin-4-yl prop-2-en-1-yl carbonate
null
null
null
InChI=1S/C21H25NO7/c23-18(12-10-16-8-4-3-5-9-16)27-14-6-1-2-7-15-28-19(24)13-11-17-20(25)29-21(26)22-17/h3-5,8-10,12,17H,1-2,6-7,11,13-15H2,(H,22,26)/t17-/m0/s1
BPFGBBRYMFVHMJ-KRWDZBQOSA-N
O=C(CC[C@@H]1NC(=O)OC1=O)OCCCCCCOC(=O)C=CC1=CC=CC=C1
C21H25NO7
null
null
6-({3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoyl}oxy)hexyl 3-phenylprop-2-enoate
null
null
null
InChI=1S/C24H29NO2/c1-23-11-9-16(26)14-15(23)5-6-17-19-7-8-20(18-4-3-13-25-22(18)27)24(19,2)12-10-21(17)23/h3-4,7,13-14,17,20-21H,5-6,8-12H2,1-2H3,(H,25,27)/t17-,20+,21-,23-,24-/m0/s1
BPFLLZQYUOAVHE-QUYSIASOSA-N
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC=C21)C1=CC=CNC1=O
C24H29NO2
[H]C12CCC3=CC(=O)CCC3(C)C1([H])CCC1(C)C(CC=C21)C1=CC=CNC1=O
null
3-[(1S,3bR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1H,2H,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C21H20IN3O5S/c1-5-8-25-21(26)18(19(20(22)24-25)30-31(4,27)28)17-13(11-23)6-7-14-15(17)9-12(2)10-16(14)29-3/h6-7,9-10H,5,8H2,1-4H3
BPFNRKWLNIIMKA-UHFFFAOYSA-N
CCCN1N=C(I)C(O[S](C)(=O)=O)=C(C1=O)C1=C(C=CC2=C1C=C(C)C=C2OC)C#N
C21H20IN3O5S
null
null
5-(2-cyano-5-methoxy-7-methylnaphthalen-1-yl)-3-iodo-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C6H13F3NO3P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5H,3-4,10H2,1-2H3/t5-/m1/s1
BPFUBLZRCYWAEB-RXMQYKEDSA-N
CCO[P](=O)(OCC)[C@@H](N)C(F)(F)F
C6H13F3NO3P
CCOP(=O)(OCC)C(N)C(F)(F)F
(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethanamine
diethyl [(1R)-1-amino-2,2,2-trifluoroethyl]phosphonate
{"alternativeParents":["CHEMONTID:0001169","CHEMONTID:0004557","CHEMONTID:0000400","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004482","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C16H16O3/c1-16(19-2,13-6-4-3-5-7-13)15(18)12-8-10-14(17)11-9-12/h3-11,17H,1-2H3
BPFURSKGRTWFPO-UHFFFAOYSA-N
COC(C)(C(=O)C1=CC=C(O)C=C1)C1=CC=CC=C1
C16H16O3
null
null
1-(4-hydroxyphenyl)-2-methoxy-2-phenylpropan-1-one
null
null
null
InChI=1S/C22H40N2O4/c1-17(2)21(25)27-19-9-7-13-23(15-19)11-5-6-12-24-14-8-10-20(16-24)28-22(26)18(3)4/h17-20H,5-16H2,1-4H3
BPFVRWQFFNZZKI-UHFFFAOYSA-N
CC(C)C(=O)OC1CCCN(CCCCN2CCCC(C2)OC(=O)C(C)C)C1
C22H40N2O4
null
null
1-(4-{3-[(2-methylpropanoyl)oxy]piperidin-1-yl}butyl)piperidin-3-yl 2-methylpropanoate
null
null
null
InChI=1S/C17H14N6/c1-2-7-15-14(6-1)21-12-23(15)16-8-10-19-17(22-16)20-11-13-5-3-4-9-18-13/h1-10,12H,11H2,(H,19,20,22)
BPFYUGAOOJKLNB-UHFFFAOYSA-N
C(NC1=NC=CC(=N1)N1C=NC2=CC=CC=C12)C1=CC=CC=N1
C17H14N6
C1=CC=C2C(=C1)N=CN2C3=NC(=NC=C3)NCC4=CC=CC=N4
4-(benzimidazol-1-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
4-(1H-1,3-benzodiazol-1-yl)-N-[(pyridin-2-yl)methyl]pyrimidin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004708","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:0002449"],"substituents":["Benzimidazole","2-pyridylmethylamine","Aminopyrimidine","N-substituted imida...
{"us":1}
null
InChI=1S/C61H51N3/c1-59(2)50-24-16-26-52-56(50)64-57-51(59)25-17-27-53(57)61(5,6)55-39-49(38-54(58(55)64)60(52,3)4)63(46-22-14-9-15-23-46)48-35-32-42-36-41(28-29-43(42)37-48)40-30-33-47(34-31-40)62(44-18-10-7-11-19-44)45-20-12-8-13-21-45/h7-39H,1-6H3
BPFZHIYVHDPLBP-UHFFFAOYSA-N
CC1(C)C2=CC=CC3=C2N2C4=C(C=CC=C14)C(C)(C)C1=C2C(=CC(=C1)N(C1=CC=CC=C1)C1=CC2=C(C=C1)C=C(C=C2)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C3(C)C
C61H51N3
null
null
N-{6-[4-(diphenylamino)phenyl]naphthalen-2-yl}-8,8,14,14,22,22-hexamethyl-N-phenyl-1-azahexacyclo[11.7.1.1³,¹⁹.0²,⁷.0⁹,²¹.0¹⁵,²⁰]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-amine
null
null
null
InChI=1S/C19H20F5NO3S/c1-4-27-7-8-28-16-11-25-10-15(26-3)17(16)18(20,21)14-6-5-13(9-12(14)2)29-19(22,23)24/h5-6,9-11H,4,7-8H2,1-3H3
BPGCLGYPFREPFB-UHFFFAOYSA-N
CCOCCOC1=CN=CC(OC)=C1C(F)(F)C1=C(C)C=C(SC(F)(F)F)C=C1
C19H20F5NO3S
null
null
4-[difluoro({2-methyl-4-[(trifluoromethyl)sulfanyl]phenyl})methyl]-3-(2-ethoxyethoxy)-5-methoxypyridine
null
null
null
InChI=1S/C31H25ClN2O3/c1-37-28-17-15-27(16-18-28)34-30(24-11-13-25(32)14-12-24)20-26(33-34)19-29(31(35)36)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-18,20,29H,19H2,1H3,(H,35,36)
BPGDWICPKNXMGK-UHFFFAOYSA-N
COC1=CC=C(C=C1)N2C(=CC(=N2)CC(C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O)C5=CC=C(C=C5)Cl
C31H25ClN2O3
COC1=CC=C(C=C1)N2C(=CC(=N2)CC(C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O)C5=CC=C(C=C5)Cl
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-phenylphenyl)propanoic acid
2-{[1,1'-biphenyl]-4-yl}-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]propanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0000051","CHEMONTID:0001563","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:000...
{"no":3,"tw":3,"jp":2,"wo":5,"cn":2,"ep":4,"ca":1,"us":3}
null
InChI=1S/C33H51N3O10/c1-31(2,3)44-28(38)35-17-11-12-22(35)19-34-27(37)43-26-24(18-21-13-15-23(41-10)16-14-21)36(29(39)45-32(4,5)6)20-25(26)42-30(40)46-33(7,8)9/h13-16,22,24-26H,11-12,17-20H2,1-10H3,(H,34,37)/t22-,24-,25+,26+/m1/s1
BPGGJNRKCIDIEJ-BPHNFWMXSA-N
CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)O[C@@H]2[C@H](CN([C@@H]2CC3=CC=C(C=C3)OC)C(=O)OC(C)(C)C)OC(=O)OC(C)(C)C
C33H51N3O10
CC(C)(C)OC(=O)N1CCCC1CNC(=O)OC2C(CN(C2CC3=CC=C(C=C3)OC)C(=O)OC(C)(C)C)OC(=O)OC(C)(C)C
tert-butyl (2R,3S,4S)-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylcarbamoyloxy]pyrrolidine-1-carboxylate
tert-butyl (2R,3S,4S)-4-{[(tert-butoxy)carbonyl]oxy}-3-[({[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)oxy]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C17H9ClF2O4S/c18-14-3-2-11(25(21)12-5-6-22-9-12)8-13(14)10-1-4-15-16(7-10)24-17(19,20)23-15/h1-9H
BPGNAIBLYIEURF-UHFFFAOYSA-N
FC1(F)OC2=CC=C(C=C2O1)C1=CC(=CC=C1Cl)[S](=O)C1=COC=C1
C17H9ClF2O4S
null
null
5-[2-chloro-5-(furan-3-sulfinyl)phenyl]-2,2-difluoro-2H-1,3-benzodioxole
null
null
null
InChI=1S/C49H82N14O15S/c1-10-25(6)39(63-44(72)30(13-16-37(66)67)56-41(69)27(8)55-47(75)38(24(4)5)62-40(68)26(7)50)48(76)58-29(11-14-35(51)64)42(70)60-33(19-23(2)3)45(73)57-31(17-18-79-9)43(71)61-34(20-28-21-53-22-54-28)46(74)59-32(49(77)78)12-15-36(52)65/h21-27,29-34,38-39H,10-20,50H2,1-9H3,(H2,51,64)(H2,52,65)(H,53,54...
BPGOOXRRSDMUOY-XUOUIZMUSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C49H82N14O15S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]propanamido]-4-carboxybutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C49H29NO/c1-2-11-31-24-34(20-19-30(31)10-1)37-27-43(49-42-26-32-12-3-4-13-33(32)28-45(42)51-46(49)29-37)48-40-17-7-5-15-38(40)47(39-16-6-8-18-41(39)48)36-21-22-44-35(25-36)14-9-23-50-44/h1-29H
BPGOPSUNGVMQHK-UHFFFAOYSA-N
O1C2=CC3=CC=CC=C3C=C2C2=C(C=C(C=C12)C1=CC2=C(C=CC=C2)C=C1)C1=C2C=CC=CC2=C(C2=CC3=C(C=C2)N=CC=C3)C2=C1C=CC=C2
C49H29NO
O1C2=CC3=CC=CC=C3C=C2C2=C(C=C(C=C12)C1=CC2=C(C=CC=C2)C=C1)C1=C2C=CC=CC2=C(C2=CC3=C(C=C2)N=CC=C3)C2=C1C=CC=C2
null
6-{10-[14-(naphthalen-2-yl)-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-12-yl]anthracen-9-yl}quinoline
null
null
null
InChI=1S/C15H16ClF3N4O3S/c1-20-12(23-27(24,25)9-8-16)7-4-10-2-5-11(6-3-10)13-21-14(26-22-13)15(17,18)19/h2-3,5-6H,4,7-9H2,1H3,(H,20,23)
BPGQSJJYKLRIKR-UHFFFAOYSA-N
CN=C(CCC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F)N[S](=O)(=O)CCCl
C15H16ClF3N4O3S
null
null
N-(2-chloroethanesulfonyl)-N'-methyl-3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propanimidamide
null
null
null
InChI=1S/C14H14O5/c1-17-14-12(5-2-6-12)10(16)11(18-14)13(19-14)7-3-9(15)4-8-13/h3-4,7-8,11H,2,5-6H2,1H3
BPHDYOLEAPXZBD-UHFFFAOYSA-N
COC12C3(CCC3)C(=O)C(O1)C4(O2)C=CC(=O)C=C4
C14H14O5
COC12C3(CCC3)C(=O)C(O1)C4(O2)C=CC(=O)C=C4
null
4'-methoxydispiro[cyclobutane-1,5'-[3,7]dioxabicyclo[2.2.1]heptane-2',1''-cyclohexane]-2'',5''-diene-4'',6'-dione
null
null
null
InChI=1S/C17H14ClF4N3O5/c1-25(28-3-2-17(20,21)22)13-12-10(14(26)30-15(13)27)4-9(19)5-11(12)29-16-23-6-8(18)7-24-16/h4-7,13-14,26H,2-3H2,1H3
BPHHOEFCJPQCCH-UHFFFAOYSA-N
CN(OCCC(F)(F)F)C1C(=O)OC(O)C2=CC(F)=CC(OC3=NC=C(Cl)C=N3)=C12
C17H14ClF4N3O5
null
null
5-[(5-chloropyrimidin-2-yl)oxy]-7-fluoro-1-hydroxy-4-[methyl(3,3,3-trifluoropropoxy)amino]-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null
InChI=1S/C27H37N5O7/c1-26(2)38-24-23(34)21(37-25(35)18-5-3-9-29-14-18)16-36-27(24,39-26)17-31-11-7-19(8-12-31)30-15-22(33)32-10-4-6-20(32)13-28/h3,5,9,14,19-21,23-24,30,34H,4,6-8,10-12,15-17H2,1-2H3/t20-,21+,23+,24-,27-/m0/s1
BPHIUXNPGSMPFR-LKYUPIDKSA-N
[H][C@@]12OC(C)(C)O[C@]1(CN1CCC(CC1)NCC(=O)N1CCC[C@H]1C#N)OC[C@@H](OC(=O)C1=CN=CC=C1)[C@H]2O
C27H37N5O7
[H]C12OC(C)(C)OC1(CN1CCC(CC1)NCC(=O)N1CCCC1C#N)OCC(OC(=O)C1=CN=CC=C1)C2O
null
(3aS,6R,7R,7aS)-3a-{[4-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)piperidin-1-yl]methyl}-7-hydroxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-6-yl pyridine-3-carboxylate
null
null
null
InChI=1S/C22H17F5N4O4S/c1-2-36(33,34)16-8-13(12-3-4-14(23)15(24)7-12)9-28-18(16)31-20(32)19-29-10-17(35-22(25,26)27)30(19)11-21(31)5-6-21/h3-4,7-10H,2,5-6,11H2,1H3
BPHKRNGANVDUHA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(F)=C(F)C=C1)N1C(=O)C2=NC=C(OC(F)(F)F)N2CC11CC1
C22H17F5N4O4S
null
null
7'-[5-(3,4-difluorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-3'-(trifluoromethoxy)-7',8'-dihydro-5'H-spiro[cyclopropane-1,6'-imidazo[1,2-a]pyrazin]-8'-one
null
null
null
InChI=1S/C44H70N16O15/c1-20(2)11-28(57-36(67)25(45)12-23-15-48-18-52-23)40(71)60-35(22(5)61)42(73)59-34(21(3)4)41(72)55-26(8-9-32(63)64)38(69)58-30(14-33(65)66)37(68)51-17-31(62)54-29(13-24-16-49-19-53-24)39(70)56-27(43(74)75)7-6-10-50-44(46)47/h15-16,18-22,25-30,34-35,61H,6-14,17,45H2,1-5H3,(H,48,52)(H,49,53)(H,51,68)...
BPHLZDZZDSEFGN-ZCAOWILASA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C44H70N16O15
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-carboxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C43H30N4/c1-43(2)36-7-4-3-6-34(36)35-21-18-33(26-37(35)43)27-8-10-28(11-9-27)38-22-19-30-14-15-31-20-23-39(47-41(31)40(30)46-38)29-12-16-32(17-13-29)42-44-24-5-25-45-42/h3-26H,1-2H3
BPHMGRCUUJAWLI-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C(C=C1)C1=NC2=C3N=C(C=CC3=CC=C2C=C1)C1=CC=C(C=C1)C1=NC=CC=N1
C43H30N4
null
null
2-[4-(9,9-dimethyl-9H-fluoren-2-yl)phenyl]-9-[4-(pyrimidin-2-yl)phenyl]-1,10-phenanthroline
null
null
null
InChI=1S/C20H17NO3/c1-21-11-16(15-8-3-4-9-18(15)21)17-12-24-20(22)19(17)13-6-5-7-14(10-13)23-2/h3-11H,12H2,1-2H3
BPHOLYRYWGGBHX-UHFFFAOYSA-N
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)OC3)C4=CC(=CC=C4)OC
C20H17NO3
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)OC3)C4=CC(=CC=C4)OC
4-(3-methoxyphenyl)-3-(1-methylindol-3-yl)-2H-furan-5-one
3-(3-methoxyphenyl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C17H19N2O4PS/c1-4-11(2)18-24(25,22-3)23-19-16(20)13-9-5-7-12-8-6-10-14(15(12)13)17(19)21/h5-11H,4H2,1-3H3,(H,18,25)
BPHORNITDIACOE-UHFFFAOYSA-N
CCC(C)N[P](=S)(OC)ON1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O
C17H19N2O4PS
null
null
3-({[(butan-2-yl)amino](methoxy)sulfanylidene-λ⁵-phosphanyl}oxy)-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C17H15NO2/c19-17-18-14-9-5-4-6-12(14)10-11-15(18)16(20-17)13-7-2-1-3-8-13/h1-9,15-16H,10-11H2/t15-,16+/m1/s1
BPHPPMVLNCCVLT-CVEARBPZSA-N
[H][C@]12CCC3=CC=CC=C3N1C(=O)O[C@H]2C1=CC=CC=C1
C17H15NO2
[H]C12CCC3=CC=CC=C3N1C(=O)OC2C1=CC=CC=C1
null
(3S,3aR)-3-phenyl-1H,3H,3aH,4H,5H-[1,3]oxazolo[3,4-a]quinolin-1-one
null
null
null
InChI=1S/C13H5F3N6O6/c14-13(15,16)7-5-27-20-10(7)11-8(1-2-9(19-11)22(25)26)28-12-17-3-6(4-18-12)21(23)24/h1-5H
BPHURQDDBGDOFB-UHFFFAOYSA-N
FC(F)(F)C1=CON=C1C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=CC(=N1)[N](=O)=O
C13H5F3N6O6
null
null
5-nitro-2-({6-nitro-2-[4-(trifluoromethyl)-1,2-oxazol-3-yl]pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C26H38N4O4/c1-2-33-24(31)29-15-10-26(19-29)16-22(17-26)28-13-8-20(9-14-28)23-7-5-12-30(23)25(32)34-18-21-6-3-4-11-27-21/h3-4,6,11,20,22-23H,2,5,7-10,12-19H2,1H3/t22-,23-,26+/m0/s1
BPHWUVSVDPOGKC-JCYRPKCISA-N
CCOC(=O)N1CC[C@]2(C[C@@H](C2)N2CCC(CC2)[C@@H]2CCCN2C(=O)OCC2=CC=CC=N2)C1
C26H38N4O4
null
null
ethyl (2r,4s)-2-{4-[(2S)-1-{[(pyridin-2-yl)methoxy]carbonyl}pyrrolidin-2-yl]piperidin-1-yl}-6-azaspiro[3.4]octane-6-carboxylate
null
null
null
InChI=1S/C17H16Cl2O2/c1-10-6-14(12(3)20)7-11(2)17(10)21-9-13-4-5-15(18)16(19)8-13/h4-8H,9H2,1-3H3
BPHXEZJUEPDTME-UHFFFAOYSA-N
null
C17H16Cl2O2
null
1-[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethylphenyl]ethanone
1-{4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethylphenyl}ethan-1-one
null
null
null
InChI=1S/C25H22ClF5N4O/c1-11-9-17(32)22(28)19(20(11)25(29,30)31)18-16(27)10-15-14(21(18)26)6-4-8-35(24(15)36)12(2)13-5-3-7-34-23(13)33/h3,5,7,9-10,12H,4,6,8,32H2,1-2H3,(H2,33,34)
BPHXWOKDSFKNLE-UHFFFAOYSA-N
CC(N1CCCC2=C(Cl)C(=C(F)C=C2C1=O)C1=C(C(C)=CC(N)=C1F)C(F)(F)F)C1=C(N)N=CC=C1
C25H22ClF5N4O
CC(N1CCCC2=C(Cl)C(=C(F)C=C2C1=O)C1=C(C(C)=CC(N)=C1F)C(F)(F)F)C1=C(N)N=CC=C1
null
7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[1-(2-aminopyridin-3-yl)ethyl]-6-chloro-8-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one
null
null
null
InChI=1S/C20H30N6.Zn/c1-5-17-13-21-9-3-11-23-15-19-7-2-8-20(26-19)16-24-12-4-10-22-14-18(6-1)25-17;/h1-2,5-8,21-24H,3-4,9-16H2;/q;+2
BPHYQYUVZWUPEG-UHFFFAOYSA-N
C1[NH]2CCC[NH]3CC4=[N]5C(C[NH]6CCC[NH]7CC8=[N](C1=CC=C8)[Zn++]23567)=CC=C4
C20H30N6Zn
null
null
null
null
null
null
InChI=1S/C19H17ClN6O3S2/c1-25-19(27)26(24-23-25)14-5-4-6-15(28-2)12(14)9-29-18-22-13(10-31-18)11-7-8-21-17(30-3)16(11)20/h4-8,10H,9H2,1-3H3
BPIATJDESTZQTA-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=CC=NC(SC)=C1Cl
C19H17ClN6O3S2
null
null
1-{2-[({4-[3-chloro-2-(methylsulfanyl)pyridin-4-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H20ClN3O6S/c25-18-11-9-16(10-12-18)15-27(35(33,34)23-8-4-3-7-21(23)28(31)32)22(24(29)30)13-17-14-26-20-6-2-1-5-19(17)20/h1-12,14,22,26H,13,15H2,(H,29,30)/t22-/m0/s1
BPIBDLGNVYFNFN-QFIPXVFZSA-N
OC(=O)[C@H](CC1=CNC2=CC=CC=C12)N(CC1=CC=C(Cl)C=C1)[S](=O)(=O)C1=C(C=CC=C1)[N](=O)=O
C24H20ClN3O6S
OC(=O)C(CC1=CNC2=CC=CC=C12)N(CC1=CC=C(Cl)C=C1)S(=O)(=O)C1=C(C=CC=C1)N(=O)=O
(2S)-2-[(4-chlorophenyl)methyl-(2-nitrophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-{N-[(4-chlorophenyl)methyl]2-nitrobenzenesulfonamido}-3-(1H-indol-3-yl)propanoic acid
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000060","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0001099","CHEMONTID:0002257","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:000150...
null
null
InChI=1S/C24H16F8N4O4/c1-35-22(37)36(34-33-35)17-4-2-3-12(15-9-23(15,28)29)13(17)10-38-18-6-5-11(7-14(18)24(30,31)32)19-8-16(25)20(39-19)40-21(26)27/h2-8,15,21H,9-10H2,1H3
BPIILXQZDQOKEN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C=C(C=C1)C1=CC(F)=C(OC(F)F)O1)C(F)(F)F
C24H16F8N4O4
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({4-[5-(difluoromethoxy)-4-fluorofuran-2-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H13F7N2O3/c20-13-2-1-9(3-14(13)21)11(5-17(29)30-8-16(23)24)12(6-27)10-4-15(22)18(28-7-10)31-19(25)26/h1-4,7,11-12,16,19H,5,8H2/t11-,12+/m1/s1
BPIKCTGXHUAQCK-WEUYFXHZSA-N
FC(F)COC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(OC(F)F)C(F)=C1)C1=CC(F)=C(F)C=C1
C19H13F7N2O3
null
null
2,2-difluoroethyl (3S,4R)-4-cyano-4-[6-(difluoromethoxy)-5-fluoropyridin-3-yl]-3-(3,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C19H13N3O3/c23-19(14-9-11-24-12-14)18(16-6-3-10-25-16)22-21-17-8-7-13-4-1-2-5-15(13)20-17/h1-12H,(H,20,21)
BPILVKZEBDQYIQ-UHFFFAOYSA-N
O=C(C(=NNC1=NC2=C(C=CC=C2)C=C1)C1=CC=CO1)C1=COC=C1
C19H13N3O3
O=C(C(=NNC1=NC2=C(C=CC=C2)C=C1)C1=CC=CO1)C1=COC=C1
null
2-(furan-2-yl)-1-(furan-3-yl)-2-[2-(quinolin-2-yl)hydrazin-1-ylidene]ethan-1-one
null
null
null
InChI=1S/C16H36P.C3HBN3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1-4(2-6)3-7/h5-16H2,1-4H3;4H/q+1;-1
BPIPVPAVXWDQGA-UHFFFAOYSA-N
[H-][B+3]([C-]#N)([C-]#N)[C-]#N.CCCC[P+](CCCC)(CCCC)CCCC
C19H37BN3P
[H-][B+3]([C-]#N)([C-]#N)[C-]#N.CCCC[P+](CCCC)(CCCC)CCCC
null
(hydrogeniuidedimethanuidimidoyl-λ¹-boranetriiumyl)(imino)methanuide; tetrabutylphosphanium
null
null
null
InChI=1S/C19H24N4O2/c1-12-8-16-17(9-20-12)21-23-13(2)10-22(19(24)18(16)23)11-14-4-6-15(25-3)7-5-14/h4-7,12-13,20H,8-11H2,1-3H3/t12-,13+/m0/s1
BPIRVGZTOJQTTQ-QWHCGFSZSA-N
COC1=CC=C(CN2C[C@@H](C)N3N=C4CN[C@@H](C)CC4=C3C2=O)C=C1
C19H24N4O2
null
null
(6R,12S)-4-[(4-methoxyphenyl)methyl]-6,12-dimethyl-4,7,8,11-tetraazatricyclo[7.4.0.0²,⁷]trideca-1,8-dien-3-one
null
null
null
InChI=1S/C14H20N2O5/c1-5-8-20-9-10(17)6-7-11(18)12(16-15)13(19)21-14(2,3)4/h1,10,17H,6-9H2,2-4H3/t10-/m0/s1
BPISVPVGZMHNIX-JTQLQIEISA-N
CC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)CC[C@@H](COCC#C)O
C14H20N2O5
CC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)CCC(COCC#C)O
tert-butyl (6S)-2-diazo-6-hydroxy-3-oxo-7-prop-2-ynoxyheptanoate
tert-butyl (6S)-2-diazo-6-hydroxy-3-oxo-7-(prop-2-yn-1-yloxy)heptanoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0003889","CHEMONTID:0003626","CHEMONTID:0001661","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0004478","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000060","...
null
null
InChI=1S/C18H16Br2F3N7O/c1-8-6-11(27-10(3)13(8)30-28-15(19)16(20)29-30)7-9(2)26-17(31)12-14(18(21,22)23)25-5-4-24-12/h4-6,9H,7H2,1-3H3,(H,26,31)
BPIWJYJCEKIBMX-UHFFFAOYSA-N
CC(CC1=NC(C)=C(N2N=C(Br)C(Br)=N2)C(C)=C1)NC(=O)C1=NC=CN=C1C(F)(F)F
C18H16Br2F3N7O
null
null
N-{1-[5-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-4,6-dimethylpyridin-2-yl]propan-2-yl}-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C21H30F7NO5S/c1-8-18(15(30)33-17(5,6)7,12-13-11-14(34-29-13)16(2,3)4)35(31,32)10-9-19(22,23)20(24,25)21(26,27)28/h11H,8-10,12H2,1-7H3
BPJABTKBGCBPHT-UHFFFAOYSA-N
CCC(CC1=NOC(=C1)C(C)(C)C)(C(=O)OC(C)(C)C)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C21H30F7NO5S
null
null
tert-butyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)butanoate
null
null
null
InChI=1S/C10H18/c1-7-4-10(3)5-8(2)9(7)6-10/h7-9H,4-6H2,1-3H3/t7-,8-,9-,10+/m1/s1
BPJARWZFKJCRIL-KYXWUPHJSA-N
[H][C@]12C[C@](C)(C[C@H]1C)C[C@H]2C
C10H18
[H]C12CC(C)(CC1C)CC2C
null
(3R,4R,5R)-1,3,5-trimethylbicyclo[2.2.1]heptane
null
null
null
InChI=1S/C33H27F6N5O4/c1-20-11-13-22(14-12-20)18-47-40-30(24-8-5-4-7-21(24)2)23-15-16-29(26(17-23)32(34,35)36)46-19-25-27(44-31(45)43(3)41-42-44)9-6-10-28(25)48-33(37,38)39/h4-17H,18-19H2,1-3H3
BPJBHNMXHUFUSR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC=C(C)C=C2)C2=C(C)C=CC=C2)C(F)(F)F)C(OC(F)(F)F)=CC=C1
C33H27F6N5O4
null
null
1-methyl-4-[2-({4-[(2-methylphenyl)({[(4-methylphenyl)methoxy]imino})methyl]-2-(trifluoromethyl)phenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19Cl2N3O/c1-12-4-9-18(25-19(12)13-5-6-13)21-26-20(14-7-8-16(23)17(24)11-14)15-3-2-10-28-22(15)27-21/h4,7-9,11,13H,2-3,5-6,10H2,1H3
BPJBNRZZQKDPGY-UHFFFAOYSA-N
CC1=CC=C(N=C1C1CC1)C1=NC(C2=CC(Cl)=C(Cl)C=C2)=C2CCCOC2=N1
C22H19Cl2N3O
null
null
2-cyclopropyl-6-[4-(3,4-dichlorophenyl)-5H,6H,7H-pyrano[2,3-d]pyrimidin-2-yl]-3-methylpyridine
null
null
null
InChI=1S/C11H16N6OS2/c1-19-11-16-9(15-4-2-3-12)5-6(13)7(8(14)18)20-10(5)17-11/h2-4,12-13H2,1H3,(H2,14,18)(H,15,16,17)
BPJDUXZDSVPRLN-UHFFFAOYSA-N
CSC1=NC(=C2C(=C(SC2=N1)C(=O)N)N)NCCCN
C11H16N6OS2
CSC1=NC(=C2C(=C(SC2=N1)C(=O)N)N)NCCCN
5-amino-4-(3-aminopropylamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
5-amino-4-[(3-aminopropyl)amino]-2-(methylsulfanyl)thieno[2,3-d]pyrimidine-6-carboxamide
null
null
null
InChI=1S/C20H15ClF6N4O3S/c1-4-35(34)17-15(29-18-28-14(9(2)32)13(21)8-31(17)18)30(3)16(33)10-5-11(19(22,23)24)7-12(6-10)20(25,26)27/h5-8H,4H2,1-3H3
BPJGYMYTXSQALH-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2N=C(C(C)=O)C(Cl)=CN12)N(C)C(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C20H15ClF6N4O3S
null
null
N-[7-acetyl-6-chloro-3-(ethanesulfinyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
null
null
null
InChI=1S/C8H9BrO3/c9-4-6-5-11-8(12-6)7-2-1-3-10-7/h1-3,6,8H,4-5H2
BPJLDKFIZLDVHV-UHFFFAOYSA-N
BrCC1COC(O1)C1=CC=CO1
C8H9BrO3
null
null
4-(bromomethyl)-2-(furan-2-yl)-1,3-dioxolane
null
null
null
InChI=1S/C10H14O4/c1-10(2,3)7-5-6(11)8(14-7)9(12)13-4/h5,11H,1-4H3
BPJRLRULGJRBNA-UHFFFAOYSA-N
COC(=O)C1=C(O)C=C(O1)C(C)(C)C
C10H14O4
CC(C)(C)C1=CC(=C(O1)C(=O)OC)O
methyl 5-tert-butyl-3-hydroxyfuran-2-carboxylate
methyl 5-tert-butyl-3-hydroxyfuran-2-carboxylate
null
null
null
InChI=1S/C36H40F3N5O3/c1-2-25-29(38)7-6-20-12-24(46)13-27(30(20)25)32-31(39)33-28(15-40-32)34(43-16-21-4-5-22(17-43)26(21)8-11-45)42-35(41-33)47-19-36-9-3-10-44(36)18-23(37)14-36/h6-7,12-13,15,21-23,26,45-46H,2-5,8-11,14,16-19H2,1H3/t21-,22+,23-,26+,36+/m1/s1
BPJSNYYQGNOKBB-CNUABCJNSA-N
[H][C@]12CC[C@]([H])(CN(C1)C1=NC(OC[C@@]34CCCN3C[C@H](F)C4)=NC3=C1C=NC(=C3F)C1=CC(O)=CC3=C1C(CC)=C(F)C=C3)[C@@H]2CCO
C36H40F3N5O3
null
null
4-(2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-8-fluoro-4-[(1R,5S,8R)-8-(2-hydroxyethyl)-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl)-5-ethyl-6-fluoronaphthalen-2-ol
null
null
null
InChI=1S/C25H27ClN4O5/c1-6-32-24-23(26)18(13-34-24)17-10-11-21(16(4)12-17)33-14-19-20(30-25(31)29(5)27-28-30)8-7-9-22(19)35-15(2)3/h7-13,15H,6,14H2,1-5H3
BPJZLLADADLSHP-UHFFFAOYSA-N
CCOC1=C(Cl)C(=CO1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C25H27ClN4O5
CCOC1=C(Cl)C(=CO1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
null
1-(2-{[4-(4-chloro-5-ethoxyfuran-3-yl)-2-methylphenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H15F7N4O3S2/c1-2-32-10-5-9(31-14(18)19)6-25-13(10)27-4-3-11-26-12(7-28(11)15(27)29)33(30)8-16(20,21)17(22,23)24/h5-7,14H,2-4,8H2,1H3
BPKBBAVMCXTQNQ-UHFFFAOYSA-N
CCSC1=C(N=CC(OC(F)F)=C1)N1CCC2=NC(=CN2C1=O)[S](=O)CC(F)(F)C(F)(F)F
C17H15F7N4O3S2
null
null
6-[5-(difluoromethoxy)-3-(ethylsulfanyl)pyridin-2-yl]-2-(2,2,3,3,3-pentafluoropropanesulfinyl)-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C14H21NO2/c1-15(2)13-8-5-9-14(13,16)11-6-4-7-12(10-11)17-3/h4,6-7,10,13,16H,5,8-9H2,1-3H3/t13-,14+/m1/s1
BPKBTKYCDAQBAW-KGLIPLIRSA-N
COC1=CC=CC(=C1)[C@@]1(O)CCC[C@H]1N(C)C
C14H21NO2
COC1=CC=CC(=C1)C1(O)CCCC1N(C)C
null
(1S,2R)-2-(dimethylamino)-1-(3-methoxyphenyl)cyclopentan-1-ol
null
null
null
InChI=1S/C49H39NS2/c1-47(2)40-22-13-11-20-36(40)38-28-26-34(30-42(38)47)50(35-27-29-39-37-21-12-14-23-41(37)48(3,4)43(39)31-35)44-24-15-25-45-46(44)52-49(51-45,32-16-7-5-8-17-32)33-18-9-6-10-19-33/h5-31H,1-4H3
BPKCNFLBNUILQA-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=C2SC(SC2=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C49H39NS2
null
null
N,N-bis(9,9-dimethyl-9H-fluoren-2-yl)-2,2-diphenyl-2H-1,3-benzodithiol-4-amine
null
null
null
InChI=1S/C18H16BrF2N3OS/c1-11-6-9-26-16(11)18(25)22-7-4-12-2-3-13(10-14(12)19)24-15(17(20)21)5-8-23-24/h2-3,5-6,8-10,17H,4,7H2,1H3,(H,22,25)
BPKIKWQEJMSKRT-UHFFFAOYSA-N
CC1=C(SC=C1)C(=O)NCCC1=C(Br)C=C(C=C1)N1N=CC=C1C(F)F
C18H16BrF2N3OS
null
null
N-(2-{2-bromo-4-[5-(difluoromethyl)-1H-pyrazol-1-yl]phenyl}ethyl)-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C20H24Cl8Si3/c1-29(2,3)17-9(21)13(25)19(14(26)10(17)22)31(7,8)20-15(27)11(23)18(30(4,5)6)12(24)16(20)28/h1-8H3
BPKVEGMBZJZLKR-UHFFFAOYSA-N
C[Si](C)(C)C1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)[Si](C)(C)C1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)[Si](C)(C)C
C20H24Cl8Si3
null
null
trimethyl(2,3,5,6-tetrachloro-4-{dimethyl[2,3,5,6-tetrachloro-4-(trimethylsilyl)phenyl]silyl}phenyl)silane
null
null
null
InChI=1S/C25H29F3N2O3S/c1-16(2)12-17-4-9-20(10-5-17)34(32,33)29-19-8-11-22-21(13-19)24(3,18-6-7-18)14-23(31)30(22)15-25(26,27)28/h4-5,8-11,13,16,18,29H,6-7,12,14-15H2,1-3H3
BPKWNWKVXYPEAJ-UHFFFAOYSA-N
CC(C)CC1=CC=C(C=C1)[S](=O)(=O)NC1=CC=C2N(CC(F)(F)F)C(=O)CC(C)(C3CC3)C2=C1
C25H29F3N2O3S
null
null
N-[4-cyclopropyl-4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-4-(2-methylpropyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C14H20O4/c1-14(2)17-10-13(18-14)9-16-8-11-4-6-12(15-3)7-5-11/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
BPKYSNQMGKMWGC-CYBMUJFWSA-N
COC1=CC=C(COC[C@@H]2COC(C)(C)O2)C=C1
C14H20O4
CC1(OCC(O1)COCC2=CC=C(C=C2)OC)C
(4R)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane
(4R)-4-{[(4-methoxyphenyl)methoxy]methyl}-2,2-dimethyl-1,3-dioxolane
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0004472","CHEMONTID:0000128","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"substituents":["Benzylether","Phenoxy compound","Methoxybenzene","Phenol ether","Anisole","K...
{"jp":2,"wo":2,"ep":2,"us":2}
null
InChI=1S/C22H18F3N5O3S/c1-2-34-21-19(29-20(31)16-7-5-13(10-17(16)26)33-22(23,24)25)28-18-8-6-15(12-30(18)21)32-14-4-3-9-27-11-14/h3-12H,2,26H2,1H3,(H,29,31)
BPLAMHKKBPLQDH-UHFFFAOYSA-N
CCSC1=C(NC(=O)C2=C(N)C=C(OC(F)(F)F)C=C2)N=C2C=CC(OC3=CN=CC=C3)=CN12
C22H18F3N5O3S
null
null
2-amino-N-[3-(ethylsulfanyl)-6-(pyridin-3-yloxy)imidazo[1,2-a]pyridin-2-yl]-4-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C50H50BN5.Pt/c1-48(2,3)32-18-23-42-39(26-32)38-16-13-25-52-47(38)56(42)37-15-12-14-36(29-37)55-44-27-33(49(4,5)6)17-21-40(44)51(10)41-22-20-35(30-45(41)55)54-31-53(11)46-28-34(50(7,8)9)19-24-43(46)54;/h12-28H,1-11H3;/q-4;+4
BPLBEYPQEZIYFA-UHFFFAOYSA-N
CB1C2=CC=C(C=C2N2C3=[C-]4C(=CC=C3)N3C5=CC=C(C=C5C5=C3[N](=CC=C5)[Pt+4]43=[C--]4N(C)C5=CC(=CC=C5N4C4=[C-]3C2=C1C=C4)C(C)(C)C)C(C)(C)C)C(C)(C)C
C50H50BN5Pt
null
null
6,19,32-tri-tert-butyl-3,15-dimethyl-3,10,22,28,39λ⁵-pentaaza-15-bora-1-platinadodecacyclo[20.17.2.1¹,²³.1²⁸,³⁵.0²,¹⁰.0⁴,⁹.0¹¹,⁴⁰.0¹⁴,⁴¹.0¹⁶,²¹.0²⁹,³⁴.0²⁷,⁴³.0³⁹,⁴²]tritetraconta-1,4,6,8,11(40),12,14(41),16,18,20,23(43),24,26,29,31,33,35(42),36,38-nonadecaene-1,1,1,1-tetrakis(ylium)-2,2,40,43-tetrauid-39-yl
null
null
null
InChI=1S/C18H11F5O2/c19-13-14(20)16(22)18(17(23)15(13)21)25-8-7-24-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2
BPLBFNGOHUBTEX-UHFFFAOYSA-N
FC1=C(F)C(F)=C(OCCOC2=CC3=C(C=CC=C3)C=C2)C(F)=C1F
C18H11F5O2
null
null
2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]naphthalene
null
null
null
InChI=1S/C52H74N14O17S.Cu/c53-51(54)56-17-3-5-35-47(80)57-25-40(68)59-39(24-42(71)72)50(83)62-38(23-31-8-12-34(67)13-9-31)49(82)61-36(48(81)60-35)4-1-2-16-55-46(79)37(14-15-41(69)70)63-52(84)58-32-10-6-30(7-11-32)22-33-26-65(28-44(75)76)19-18-64(27-43(73)74)20-21-66(33)29-45(77)78;/h6-13,33,35-39,67H,1-5,14-29H2,(H,55,...
BPLBGYUARVARDP-QMVMUTFZSA-J
C(CC1C(NC(CCCNC(N)=N)C(NCC(NC(CC([O-])=O)C(NC(CC2=CC=C(O)C=C2)C(N1)=O)=O)=O)=O)=O)CCNC(=O)C(CCC(O)=O)NC(NC1=CC=C(CC2C[N]34CC[N]56CC[N]22CC([O-][64Cu++]352([O-]C(C6)=O)[O-]C(C4)=O)=O)C=C1)=S
C52H70CuN14O17S
null
null
null
null
null
null
InChI=1S/2C28H26N3.C21H16N3.Ir/c2*1-19(2)26-14-23(22-10-6-5-7-11-22)15-27(20(3)4)28(26)24-17-30-31(18-24)25-12-8-9-21(13-25)16-29;1-13(2)14-8-5-10-17-20(14)24-18-11-4-3-7-15(18)19-16(21(24)23-17)9-6-12-22-19;/h2*5-11,13-15,17-20H,1-4H3;3-8,10-13H,1-2H3;/q3*-1;+3
BPLDXRIJCDJYOT-UHFFFAOYSA-N
C(C1=CC=[C-]2C(N3C=C(C4=C(C(C)C)C=C(C5=CC=CC=C5)C=C4C(C)C)C=[N]3[Ir+3]2234[C-]5=CC=C(C#N)C=C5N5C=C(C6=C(C(C)C)C=C(C7=CC=CC=C7)C=C6C(C)C)C=[N]25)=C1)#N.C(C1=C2N5C(C6=C(C7=CC=CC=C57)N=CC=[C-]36)=[N]4C2=CC=C1)(C)C
C77H68IrN9
null
null
null
null
null
null
InChI=1S/C21H21F2NO2/c1-2-3-6-14(15-9-10-18(22)19(23)13-15)11-12-24-20(25)16-7-4-5-8-17(16)21(24)26/h4-5,7-10,13-14H,2-3,6,11-12H2,1H3/t14-/m1/s1
BPLICZPQNGEFMQ-CQSZACIVSA-N
CCCC[C@H](CCN1C(=O)C2=CC=CC=C2C1=O)C1=CC(F)=C(F)C=C1
C21H21F2NO2
null
null
2-[(3R)-3-(3,4-difluorophenyl)heptyl]-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C15H28N6O6/c1-8(15(26)27)20-14(25)10(4-2-3-5-16)21-12(23)7-19-13(24)9(17)6-11(18)22/h8-10H,2-7,16-17H2,1H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27)/t8-,9-,10-/m0/s1
BPLJFKJSELGMGA-GUBZILKMSA-N
null
C15H28N6O6
null
null
(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-amino-3-carbamoylpropanamido]acetamido}hexanamido]propanoic acid
null
{"ca":3}
null
InChI=1S/C20H19F2N3O4S/c1-2-30-7-6-29-19(26)9-15(20-17(21)4-3-5-18(20)22)16(10-23)13-8-14(25(27)28)12-24-11-13/h3-5,8,11-12,15-16H,2,6-7,9H2,1H3/t15-,16+/m1/s1
BPLLGLSLUAWQEW-CVEARBPZSA-N
CCSCCOC(=O)C[C@H]([C@@H](C#N)C1=CN=CC(=C1)[N](=O)=O)C1=C(F)C=CC=C1F
C20H19F2N3O4S
CCSCCOC(=O)CC(C(C#N)C1=CN=CC(=C1)N(=O)=O)C1=C(F)C=CC=C1F
null
2-(ethylsulfanyl)ethyl (3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-(5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C22H27N9O/c1-13(2)16-11-19(30-29-16)26-20-14-5-3-6-15(14)25-22(28-20)31-10-4-7-17(31)21(32)27-18-8-9-23-12-24-18/h8-9,11-13,17H,3-7,10H2,1-2H3,(H,23,24,27,32)(H2,25,26,28,29,30)/t17-/m1/s1
BPLLGNLLWQXZOU-QGZVFWFLSA-N
CC(C)C1=CC(=NN1)NC2=NC(=NC3=C2CCC3)N4CCC[C@@H]4C(=O)NC5=NC=NC=C5
C22H27N9O
CC(C)C1=CC(=NN1)NC2=NC(=NC3=C2CCC3)N4CCCC4C(=O)NC5=NC=NC=C5
(2R)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N-pyrimidin-4-ylpyrrolidine-2-carboxamide
(2R)-1-(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl)-N-(pyrimidin-4-yl)pyrrolidine-2-carboxamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002256","CHEMONTID:0003282","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004322","...
{"us":3,"wo":1}
null
InChI=1S/C25H19F2N3O2S/c26-19-6-4-5-17(11-19)22(14-28)21(18-12-23(27)24(15-29)30-16-18)13-25(31)32-9-10-33-20-7-2-1-3-8-20/h1-8,11-12,16,21-22H,9-10,13H2/t21-,22+/m0/s1
BPLPJMMLRLANSB-MMYMAHBISA-N
FC1=CC=CC(=C1)[C@@H](C#N)[C@@H](CC(=O)OCCSC1=CC=CC=C1)C1=CN=C(C#N)C(F)=C1
C25H19F2N3O2S
null
null
2-(phenylsulfanyl)ethyl (3R,4S)-4-cyano-3-(6-cyano-5-fluoropyridin-3-yl)-4-(3-fluorophenyl)butanoate
null
null
null
InChI=1S/C36H48N4O5/c1-6-8-10-11-25(3)40(36-37-21-26(22-38-36)12-9-7-2)32(41)24-39-23-31(27-13-17-29(44-4)18-14-27)33(35(42)43)34(39)28-15-19-30(45-5)20-16-28/h13-22,25,31,33-34H,6-12,23-24H2,1-5H3,(H,42,43)/t25?,31-,33-,34+/m1/s1
BPLRISXZSVPHGN-MHGIGXDZSA-N
CCCCCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC=C(OC)C=C1)C1=NC=C(CCCC)C=N1
C36H48N4O5
null
null
(2R,3R,4S)-1-{[(5-butylpyrimidin-2-yl)(heptan-2-yl)carbamoyl]methyl}-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C25H35ClN6O7S2/c1-24(2,3)39-23(36)32-11-9-10-16(32)17(33)37-19(18(34)41-25(4,5)6)38-22(35)31(8)21(29-14-27)30(7)13-15-12-28-20(26)40-15/h12,16,19H,9-11,13H2,1-8H3/b29-21+
BPLSLIKIYLATDE-XHLNEMQHSA-N
CN(CC1=CN=C(Cl)S1)C(=N/C#N)\N(C)C(=O)OC(OC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)SC(C)(C)C
C25H35ClN6O7S2
null
null
1-tert-butyl 2-[2-(tert-butylsulfanyl)-1-({[(E)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylcarbamimidoyl](methyl)carbamoyl}oxy)-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C17H16BrN3O2/c1-3-10-6-11(18)4-5-13(10)21-17-12-7-15(22)16(23-2)8-14(12)19-9-20-17/h4-9,22H,3H2,1-2H3,(H,19,20,21)
BPLSMHBXDBXYDL-UHFFFAOYSA-N
CCC1=C(NC2=NC=NC3=C2C=C(O)C(OC)=C3)C=CC(Br)=C1
C17H16BrN3O2
CCC1=C(C=CC(=C1)Br)NC2=NC=NC3=CC(=C(C=C32)O)OC
4-(4-bromo-2-ethylanilino)-7-methoxyquinazolin-6-ol
4-[(4-bromo-2-ethylphenyl)amino]-7-methoxyquinazolin-6-ol
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000284","CHEMONTID:0001098","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002314","...
null
null
InChI=1S/C24H25O5/c1-25-17-8-6-16(7-9-17)24(20-12-10-18(26-2)14-22(20)28-4)21-13-11-19(27-3)15-23(21)29-5/h6-15H,1-5H3/q+1
BPLVOGZTIRYWBK-UHFFFAOYSA-N
COC1=CC=C(C=C1)[C+](C1=C(OC)C=C(OC)C=C1)C1=C(OC)C=C(OC)C=C1
C24H25O5
null
null
bis(2,4-dimethoxyphenyl)(4-methoxyphenyl)methylium
null
null
null
InChI=1S/C31H28Br2Cl3NO6/c1-20(38)37(30(39)24-6-2-3-7-25(24)34)14-12-21-8-10-22(11-9-21)31(40)43-16-5-4-15-42-29-26(35)18-23(19-27(29)36)41-17-13-28(32)33/h2-3,6-11,13,18-19H,4-5,12,14-17H2,1H3
BPLZGQIYGJCIIP-UHFFFAOYSA-N
CC(=O)N(CCC1=CC=C(C=C1)C(=O)OCCCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl)C(=O)C1=C(Cl)C=CC=C1
C31H28Br2Cl3NO6
CC(=O)N(CCC1=CC=C(C=C1)C(=O)OCCCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl)C(=O)C1=C(Cl)C=CC=C1
null
4-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}butyl 4-{2-[N-acetyl-1-(2-chlorophenyl)formamido]ethyl}benzoate
null
null
null
InChI=1S/C47H82N4O8/c1-16-34(44(6,7)8)48-41(56)38(47(43(58)59)24-20-21-25-47)50-39(54)32(27-35(53)45(9,10)11)26-33(52)37(46(12,13)14)49-40(55)36(28(2)3)51(15)42(57)30(5)29(4)31-22-18-17-19-23-31/h28-32,34,36-38H,16-27H2,1-15H3,(H,48,56)(H,49,55)(H,50,54)(H,58,59)/t29-,30-,32+,34-,36+,37-,38-/m1/s1
BPMBHPCCEUZZJH-QOGYQSRDSA-N
CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)[C@@H](C)C1CCCCC1)C(C)(C)C)CC(=O)C(C)(C)C)C1(CCCC1)C(O)=O)C(C)(C)C
C47H82N4O8
null
null
1-[(S)-[(2R,5S)-5-[(2S)-2-[(2R,3S)-3-cyclohexyl-N,2-dimethylbutanamido]-3-methylbutanamido]-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxoheptanamido]({[(3R)-2,2-dimethylpentan-3-yl]carbamoyl})methyl]cyclopentane-1-carboxylic acid
null
null
null
InChI=1S/C21H16F6N2O/c1-29-9-16(17(10-29)21(25,26)27)19(30)28-18-8-15(18)13-3-2-12-7-14(20(22,23)24)5-4-11(12)6-13/h2-7,9-10,15,18H,8H2,1H3,(H,28,30)
BPMBRUDQGYNBGH-UHFFFAOYSA-N
CN1C=C(C(=O)NC2CC2C2=CC3=C(C=C2)C=C(C=C3)C(F)(F)F)C(=C1)C(F)(F)F
C21H16F6N2O
null
null
1-methyl-4-(trifluoromethyl)-N-{2-[6-(trifluoromethyl)naphthalen-2-yl]cyclopropyl}-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C54H34N2O2/c1-2-34-16-22-38(23-17-34)56(40-25-29-44-42-13-7-9-15-50(42)58-52(44)33-40)48-31-21-36-18-26-45-47(30-20-35-19-27-46(48)54(36)53(35)45)55(37-10-4-3-5-11-37)39-24-28-43-41-12-6-8-14-49(41)57-51(43)32-39/h2-33H,1H2
BPMDRTAEPLZXMK-UHFFFAOYSA-N
C=CC1=CC=C(C=C1)N(C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=C2C=CC3=CC=C(N(C4=CC=CC=C4)C4=CC=C5C(OC6=CC=CC=C56)=C4)C4=CC=C(C=C1)C2=C34
C54H34N2O2
null
null
N1-(4-ethenylphenyl)-N1,N6-bis({8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl})-N6-phenylpyrene-1,6-diamine
null
null
null
InChI=1S/C22H28N2O4S2/c1-15(2)17-6-5-7-18(14-17)16-8-10-19(11-9-16)30(27,28)24-12-13-29-22(3,4)20(24)21(25)23-26/h5-11,14-15,20,26H,12-13H2,1-4H3,(H,23,25)/t20-/m0/s1
BPMFLPISUDJNHC-FQEVSTJZSA-N
CC(C)C1=CC=CC(=C1)C1=CC=C(C=C1)[S](=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
C22H28N2O4S2
CC(C)C1=CC=CC(=C1)C2=CC=C(C=C2)S(=O)(=O)N3CCSC(C3C(=O)NO)(C)C
(3S)-N-hydroxy-2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxamide
(3S)-N-hydroxy-2,2-dimethyl-4-{[3'-(propan-2-yl)-[1,1'-biphenyl]-4-yl]sulfonyl}thiomorpholine-3-carboxamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0000060","CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0004233","CHEMONTID:0002288","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0000376","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ep":1,"jp":1,"us":1}
null
InChI=1S/C28H24ClF3N2O5/c1-26(2)15-27(3,4)22(13-21(26)35)38-25(37)18-14-33-23(16-9-11-17(29)12-10-16)34(24(18)36)19-7-5-6-8-20(19)39-28(30,31)32/h5-14H,15H2,1-4H3
BPMGAGFZKWYFJQ-UHFFFAOYSA-N
CC1(C)CC(C)(C)C(OC(=O)C2=CN=C(N(C2=O)C2=C(OC(F)(F)F)C=CC=C2)C2=CC=C(Cl)C=C2)=CC1=O
C28H24ClF3N2O5
CC1(C)CC(C)(C)C(OC(=O)C2=CN=C(N(C2=O)C2=C(OC(F)(F)F)C=CC=C2)C2=CC=C(Cl)C=C2)=CC1=O
null
4,4,6,6-tetramethyl-3-oxocyclohex-1-en-1-yl 2-(4-chlorophenyl)-6-oxo-1-[2-(trifluoromethoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C14H14N2O6/c1-8-9(2)14(22-13(8)18)21-7-12(17)15-10-3-5-11(6-4-10)16(19)20/h3-6,14H,7H2,1-2H3,(H,15,17)
BPMGWBSOIQYJFO-UHFFFAOYSA-N
CC1=C(C)C(=O)OC1OCC(=O)NC1=CC=C(C=C1)[N](=O)=O
C14H14N2O6
null
null
2-[(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]-N-(4-nitrophenyl)acetamide
null
null
null
InChI=1S/C22H16ClF3N6O/c23-17-12-14(8-9-29-21(33)18-19(22(24,25)26)28-11-10-27-18)6-7-16(17)20-30-13-32(31-20)15-4-2-1-3-5-15/h1-7,10-13H,8-9H2,(H,29,33)
BPMIYZPLYGYYPK-UHFFFAOYSA-N
FC(F)(F)C1=NC=CN=C1C(=O)NCCC1=CC(Cl)=C(C=C1)C1=NN(C=N1)C1=CC=CC=C1
C22H16ClF3N6O
null
null
N-{2-[3-chloro-4-(1-phenyl-1H-1,2,4-triazol-3-yl)phenyl]ethyl}-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/3C11H8F3O2.Gd/c3*1-7-3-2-4-8(5-7)9(15)6-10(16)11(12,13)14;/h3*2-6H,1H3;/q3*-1;+3
BPMJNFQZEAYXML-UHFFFAOYSA-N
CC1=CC=CC(=C1)C1=[O][Gd+3]23([O]=C([CH-]C(=[O]2)C(F)(F)F)C2=CC(C)=CC=C2)([O]=C([CH-]C(=[O]3)C(F)(F)F)C2=CC(C)=CC=C2)[O]=C([CH-]1)C(F)(F)F |c:3,5,11,14,24,26,29,32,42,44,47,t:1,8,21,39,(17.93,2.54,;16.7,3.25,;16.7,4.79,;15.36,5.57,;14.03,4.79,;14.03,3.25,;15.36,2.48,;12.61,3.25,;12.01,4.72,;9.28,6.14,;11.79,7.72,;12.39,...
C33H24F9GdO6
null
null
2,8,13-tris(3-methylphenyl)-4,10,15-tris(trifluoromethyl)-1λ³,5λ³,7λ³,11λ³,12λ³,16λ³-hexaoxa-6-gadolinaspiro[5.5⁶.5⁶]hexadeca-1,4,7,10,12,15-hexaene-6,6,6-tris(ylium)-3,9,14-triide
null
null
null
InChI=1S/C21H22N2O3/c1-3-22-21(24)20(23-25-4-2)17-11-8-12-19-18(17)14-16(26-19)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)/b23-20+
BPMKETHAFSBENT-BSYVCWPDSA-N
CCNC(=O)C(=N\OCC)\C1=C2C=C(CC3=CC=CC=C3)OC2=CC=C1
C21H22N2O3
null
null
(2E)-2-(2-benzyl-1-benzofuran-4-yl)-2-(ethoxyimino)-N-ethylacetamide
null
null
null