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chemical-structure

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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/C10H20O5/c1-6-7(12-3)10(2,11)8(13-4)9(14-5)15-6/h6-9,11H,1-5H3/t6-,7-,8-,9+,10-/m0/s1
AEGNGJDEFGOKDT-WLRJLXCNSA-N
CO[C@@H]1O[C@@H](C)[C@H](OC)[C@](C)(O)[C@H]1OC
C10H20O5
COC1OC(C)C(OC)C(C)(O)C1OC
null
(2R,3R,4S,5S,6S)-2,3,5-trimethoxy-4,6-dimethyloxan-4-ol
null
null
null
InChI=1S/C23H21Cl2F3N2O6S2/c1-12-4-6-13(7-5-12)17-10-29-18(11-30(17)37(2,32)33)21(36-38(3,34)35)20(22(29)31)19-15(23(26,27)28)8-14(24)9-16(19)25/h4-9,17-18H,10-11H2,1-3H3
AEGOBNWMMWIKLT-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1CN2C(CN1[S](C)(=O)=O)C(O[S](C)(=O)=O)=C(C2=O)C1=C(C=C(Cl)C=C1Cl)C(F)(F)F
C23H21Cl2F3N2O6S2
null
null
7-[2,4-dichloro-6-(trifluoromethyl)phenyl]-2-methanesulfonyl-3-(4-methylphenyl)-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl methanesulfonate
null
null
null
InChI=1S/C24H17Cl2F9N2O2/c25-15-7-14(8-16(26)9-15)18(24(33,34)35)10-17(23(30,31)32)12-1-3-13(4-2-12)19(38)37-21(5-6-21)20(39)36-11-22(27,28)29/h1-4,7-10,18H,5-6,11H2,(H,36,39)(H,37,38)/b17-10-
AEGPKFPSQNJGIT-YVLHZVERSA-N
FC(F)(F)CNC(=O)C1(CC1)NC(=O)C1=CC=C(C=C1)C(=C\C(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)\C(F)(F)F
C24H17Cl2F9N2O2
null
null
4-[(2Z)-4-(3,5-dichlorophenyl)-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]-N-{1-[(2,2,2-trifluoroethyl)carbamoyl]cyclopropyl}benzamide
null
null
null
InChI=1S/C27H28BrN7O2/c1-18-22(26(36)34-16-19(28)6-7-24(34)30-18)10-14-33-12-8-20(9-13-33)31-27-32-23-5-2-11-29-25(23)35(27)17-21-4-3-15-37-21/h2-7,11,15-16,20H,8-10,12-14,17H2,1H3,(H,31,32)
AEGUPYXKLJABHT-UHFFFAOYSA-N
CC1=C(CCN2CCC(CC2)NC2=NC3=CC=CN=C3N2CC2=CC=CO2)C(=O)N2C=C(Br)C=CC2=N1
C27H28BrN7O2
null
null
7-bromo-3-{2-[4-({3-[(furan-2-yl)methyl]-3H-imidazo[4,5-b]pyridin-2-yl}amino)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
null
null
null
InChI=1S/C30H35N3O4/c1-30(16-18-33(29(30)35)27(28(34)32-36)19-21-7-3-2-4-8-21)23-12-14-24(15-13-23)37-20-22-9-5-11-26-25(22)10-6-17-31-26/h5-6,9-15,17,21,27,36H,2-4,7-8,16,18-20H2,1H3,(H,32,34)/t27-,30?/m1/s1
AEGVZDQPMUUMDX-NHQUYOMTSA-N
CC1(CCN([C@H](CC2CCCCC2)C(=O)NO)C1=O)C1=CC=C(OCC2=CC=CC3=C2C=CC=N3)C=C1
C30H35N3O4
CC1(CCN(C(CC2CCCCC2)C(=O)NO)C1=O)C1=CC=C(OCC2=CC=CC3=C2C=CC=N3)C=C1
null
(2R)-3-cyclohexyl-N-hydroxy-2-(3-methyl-2-oxo-3-{4-[(quinolin-5-yl)methoxy]phenyl}pyrrolidin-1-yl)propanamide
null
null
null
InChI=1S/C15H14ClN5O2/c1-9-12(6-14(22)23)15(10-2-4-11(16)5-3-10)21(19-9)13-7-18-8-20(13)17/h2-5,7-8H,6,17H2,1H3,(H,22,23)
AEGWTVYEMVDISA-UHFFFAOYSA-N
CC1=NN(C2=CN=CN2N)C(=C1CC(O)=O)C1=CC=C(Cl)C=C1
C15H14ClN5O2
null
null
2-[1-(1-amino-1H-imidazol-5-yl)-5-(4-chlorophenyl)-3-methyl-1H-pyrazol-4-yl]acetic acid
null
null
null
InChI=1S/C22H18ClF3N6O3S/c1-2-36(34,35)18-7-16(30-6-5-14(23)12-30)9-27-19(18)17-10-28-21(32(20(17)33)15-3-4-15)31-11-13(8-29-31)22(24,25)26/h5-12,15H,2-4H2,1H3
AEGYBGKARPYQOA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(Cl)=C1)C1=CN=C(N2C=C(C=N2)C(F)(F)F)N(C2CC2)C1=O
C22H18ClF3N6O3S
null
null
5-[5-(3-chloro-1H-pyrrol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-3-cyclopropyl-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C8H19ClN/c1-10(2,3)8-6-4-5-7-9/h4-8H2,1-3H3/q+1
AEGYJAMFWSNFPB-UHFFFAOYSA-N
C[N+](C)(C)CCCCCCl
C8H19ClN
C[N+](C)(C)CCCCCCl
5-chloropentyl(trimethyl)azanium
(5-chloropentyl)trimethylazanium
null
{"cn":1}
null
InChI=1S/C17H32BrNO4/c1-6-13(2)14(19-16(21)23-17(3,4)5)15(20)22-12-10-8-7-9-11-18/h13-14H,6-12H2,1-5H3,(H,19,21)/t13-,14-/m0/s1
AEHBKASWSPNAFX-KBPBESRZSA-N
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCBr
C17H32BrNO4
CCC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCCCCCBr
null
6-bromohexyl (2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
null
null
null
InChI=1S/C25H34N2O4/c1-3-5-15-26-24(28)18-30-22-13-9-7-11-20(22)17-21-12-8-10-14-23(21)31-19-25(29)27-16-6-4-2/h7-14H,3-6,15-19H2,1-2H3,(H,26,28)(H,27,29)
AEHCJDOUJCWFQG-UHFFFAOYSA-N
CCCCNC(=O)COC1=C(CC2=C(OCC(=O)NCCCC)C=CC=C2)C=CC=C1
C25H34N2O4
CCCCNC(=O)COC1=C(CC2=C(OCC(=O)NCCCC)C=CC=C2)C=CC=C1
null
N-butyl-2-[2-({2-[(butylcarbamoyl)methoxy]phenyl}methyl)phenoxy]acetamide
null
null
null
InChI=1S/C24H31BrO4S/c1-6-13-9-16(25)10-14(7-2)17(13)18-21(26)19-20(22(18)27)24(5)15(12-30(28)8-3)11-23(19,4)29-24/h9-10,15,19-20,27H,6-8,11-12H2,1-5H3
AEHFCBZQQDSMLJ-UHFFFAOYSA-N
CCC1=CC(Br)=CC(CC)=C1C1=C(O)C2C(C1=O)C1(C)CC(C[S](=O)CC)C2(C)O1
C24H31BrO4S
null
null
4-(4-bromo-2,6-diethylphenyl)-8-[(ethanesulfinyl)methyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C15H14ClNO2/c16-15(18)9-1-3-10(4-2-9)17-7-11-12(8-17)14-6-5-13(11)19-14/h1-6,11-14H,7-8H2/t11-,12+,13+,14-
AEHGXGQGWQZDOF-LVEBTZEWSA-N
[H][C@]12O[C@]([H])(C=C1)[C@@]1([H])CN(C[C@@]21[H])C1=CC=C(C=C1)C(Cl)=O
C15H14ClNO2
[H]C12OC([H])(C=C1)C1([H])CN(CC21[H])C1=CC=C(C=C1)C(Cl)=O
null
4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-4-yl]benzoyl chloride
null
null
null
InChI=1S/C10H14N2/c1-3-9-11-12(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
AEHNYURCMBPSSW-UHFFFAOYSA-N
CCC=NN(C)C1=CC=CC=C1
C10H14N2
CCC=NN(C)C1=CC=CC=C1
N-methyl-N-(propylideneamino)aniline
1-methyl-1-phenyl-2-propylidenehydrazine
null
null
null
InChI=1S/C17H19BrClF6NO2S/c1-3-4-11(10-5-6-12(18)13(20)9-10)16(19,14(27)26-2)29(28)8-7-15(21,22)17(23,24)25/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,26,27)
AEHOPIJBQKNVCM-UHFFFAOYSA-N
CCCC(C1=CC(F)=C(Br)C=C1)C(Cl)(C(=O)NC)[S](=O)CCC(F)(F)C(F)(F)F
C17H19BrClF6NO2S
null
null
3-(4-bromo-3-fluorophenyl)-2-chloro-N-methyl-2-(3,3,4,4,4-pentafluorobutanesulfinyl)hexanamide
null
null
null
InChI=1S/C27H28N6O3/c1-5-18-15-21(32-16-19(6-2)26(28-32)20-11-12-20)13-14-24(18)36-17-22-23(9-8-10-25(22)35-7-3)33-27(34)31(4)29-30-33/h2,8-10,13-16,20H,5,7,11-12,17H2,1,3-4H3
AEHPMUHWTUALJZ-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)N1C=C(C#C)C(=N1)C1CC1
C27H28N6O3
null
null
1-(2-{[4-(3-cyclopropyl-4-ethynyl-1H-pyrazol-1-yl)-2-ethylphenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H23F6N5O6S2/c1-12-14(6-8-18(23(25,26)27)16(12)10-42(4,38)39)20(36)35(22-31-32-33-34(22)3)21(37)15-7-9-19(24(28,29)30)17(13(15)2)11-43(5,40)41/h6-9H,10-11H2,1-5H3
AEHQLYOFKFPBDD-UHFFFAOYSA-N
CN1N=NN=C1N(C(=O)C1=C(C)C(C[S](C)(=O)=O)=C(C=C1)C(F)(F)F)C(=O)C1=C(C)C(C[S](C)(=O)=O)=C(C=C1)C(F)(F)F
C24H23F6N5O6S2
null
null
3-(methanesulfonylmethyl)-N-[3-(methanesulfonylmethyl)-2-methyl-4-(trifluoromethyl)benzoyl]-2-methyl-N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C20H26N2/c1-10-9-11(2)13(4)19(12(10)3)22-20-16(7)14(5)18(21)15(6)17(20)8/h9,21H,1-8H3
AEHSKIUNHCBVMA-UHFFFAOYSA-N
CC1=CC(C)=C(C)C(N=C2C(C)=C(C)C(=N)C(C)=C2C)=C1C
C20H26N2
null
null
2,3,5,6-tetramethyl-N1-(2,3,5,6-tetramethylphenyl)cyclohexa-2,5-diene-1,4-diimine
null
null
null
InChI=1S/C30H27Cl2F3N4O5S/c1-7-11-19-22(16(2)40)37-39(23-20(31)14-17(15-21(23)32)30(33,34)35)24(19)36-28(43)44-26(45-27(42)29(3,4)5)25(41)38(6)18-12-9-8-10-13-18/h8-10,12-15,26H,1-6H3,(H,36,43)
AEIBKHILDXNFHU-UHFFFAOYSA-N
CC#CC1=C(NC(=O)OC(SC(=O)C(C)(C)C)C(=O)N(C)C2=CC=CC=C2)N(N=C1C(C)=O)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C30H27Cl2F3N4O5S
null
null
[(2,2-dimethylpropanoyl)sulfanyl][methyl(phenyl)carbamoyl]methyl N-{3-acetyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl}carbamate
null
null
null
InChI=1S/C12H16O4/c1-7-9(13)10(14)11(15)12(16-7)8-5-3-2-4-6-8/h2-7,9-15H,1H3
AEIDKDGXKGPIDT-UHFFFAOYSA-N
CC1C(C(C(C(O1)C2=CC=CC=C2)O)O)O
C12H16O4
CC1C(C(C(C(O1)C2=CC=CC=C2)O)O)O
2-methyl-6-phenyloxane-3,4,5-triol
2-methyl-6-phenyloxane-3,4,5-triol
null
null
null
InChI=1S/C19H17Cl2F5N2O3/c1-29-5-4-11(20)12(21)6-14-15-10(17(23)30-14)2-3-13(22)16(15)31-18-27-7-9(8-28-18)19(24,25)26/h2-3,7-8,11-12,14,17H,4-6H2,1H3
AEIMHORUROKPGN-UHFFFAOYSA-N
COCCC(Cl)C(Cl)CC1OC(F)C2=CC=C(F)C(OC3=NC=C(C=N3)C(F)(F)F)=C12
C19H17Cl2F5N2O3
null
null
2-{[3-(2,3-dichloro-5-methoxypentyl)-1,5-difluoro-1,3-dihydro-2-benzofuran-4-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C20H13N3O3/c24-20-17-13-16(23(25)26)11-12-18(17)21-19(14-7-3-1-4-8-14)22(20)15-9-5-2-6-10-15/h1-13H
AEINGGJTBIEGHG-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4
C20H13N3O3
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4
6-nitro-2,3-diphenylquinazolin-4-one
6-nitro-2,3-diphenyl-3,4-dihydroquinazolin-4-one
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0000291","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"...
{"us":1}
null
InChI=1S/C19H14N2O6/c22-16-12-6-1-2-7-13(12)17(23)20(16)26-10-5-11-27-21-18(24)14-8-3-4-9-15(14)19(21)25/h1-4,6-9H,5,10-11H2
AEIQJDATTYTUIP-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=O)N(C2=O)OCCCON3C(=O)C4=CC=CC=C4C3=O
C19H14N2O6
C1=CC=C2C(=C1)C(=O)N(C2=O)OCCCON3C(=O)C4=CC=CC=C4C3=O
2-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]isoindole-1,3-dione
2-{3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]propoxy}-2,3-dihydro-1H-isoindole-1,3-dione
{"intermediateNodes":["CHEMONTID:0001820"],"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0002448","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phthalimide","Isoindole","Benzenoid","Azacycle","Carboxylic acid derivative",...
{"jp":1,"wo":2,"cn":1,"ep":2,"us":1}
null
InChI=1S/C7H5ClFNO2/c8-7-4(2-6(11)12)1-5(9)3-10-7/h1,3H,2H2,(H,11,12)
AEIXSFHULBXOGT-UHFFFAOYSA-N
C1=C(C(=NC=C1F)Cl)CC(=O)O
C7H5ClFNO2
C1=C(C(=NC=C1F)Cl)CC(=O)O
2-(2-chloro-5-fluoropyridin-3-yl)acetic acid
2-(2-chloro-5-fluoropyridin-3-yl)acetic acid
null
null
null
InChI=1S/C15H14FN/c16-15-9-5-4-8-14(15)12-17-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2
AEJDONHIVXTSBM-UHFFFAOYSA-N
FC1=C(C=NCCC2=CC=CC=C2)C=CC=C1
C15H14FN
null
null
[(2-fluorophenyl)methylidene](2-phenylethyl)amine
null
null
null
InChI=1S/C18H15ClFN3/c1-10-7-8-14(20)13(9-10)17-16(12(3)22-23-18(17)19)15-6-4-5-11(2)21-15/h4-9H,1-3H3
AEJDPMFQAYAPFP-UHFFFAOYSA-N
CC1=CC(=C(F)C=C1)C1=C(Cl)N=NC(C)=C1C1=CC=CC(C)=N1
C18H15ClFN3
null
null
3-chloro-4-(2-fluoro-5-methylphenyl)-6-methyl-5-(6-methylpyridin-2-yl)pyridazine
null
null
null
InChI=1S/C14H7ClF4IN3OS/c1-23-11(8-4-21-13(15)25-8)10(12(20)22-23)9-6(16)2-5(3-7(9)17)24-14(18)19/h2-4,14H,1H3
AEJDVOJWMJXHMV-UHFFFAOYSA-N
CN1N=C(I)C(=C1C1=CN=C(Cl)S1)C1=C(F)C=C(OC(F)F)C=C1F
C14H7ClF4IN3OS
null
null
2-chloro-5-{4-[4-(difluoromethoxy)-2,6-difluorophenyl]-3-iodo-1-methyl-1H-pyrazol-5-yl}-1,3-thiazole
null
null
null
InChI=1S/C23H19F7N6OS/c1-4-12-8-19(17(24)9-13(12)20-16(23(28,29)30)10-34(2)31-20)38-11-14-15(22(25,26)27)6-5-7-18(14)36-21(37)35(3)32-33-36/h5-10H,4,11H2,1-3H3
AEJGOWWSRRYXHY-UHFFFAOYSA-N
CCC1=C(C=C(F)C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=C1)C1=NN(C)C=C1C(F)(F)F
C23H19F7N6OS
null
null
1-{2-[({5-ethyl-2-fluoro-4-[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl}sulfanyl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H24Br2Cl2N4O4/c1-2-3-7-23(35)26-31-32-33-34(26)18-8-10-19(11-9-18)36-13-5-4-6-14-38-25-21(29)16-20(17-22(25)30)37-15-12-24(27)28/h8-12,16-17H,4-7,13-15H2,1H3
AEJIUZMMPIVOBI-UHFFFAOYSA-N
CC#CCC(=O)C1=NN=NN1C1=CC=C(OCCCCCOC2=C(Cl)C=C(OCC=C(Br)Br)C=C2Cl)C=C1
C26H24Br2Cl2N4O4
null
null
1-(1-{4-[(5-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}pentyl)oxy]phenyl}-1H-1,2,3,4-tetrazol-5-yl)pent-3-yn-1-one
null
null
null
InChI=1S/C17H13F4N3O2/c18-9-2-1-7(5-11(9)20)8-6-23-16(25)13(8)17(26)24-12-4-3-10(19)14(21)15(12)22/h1-5,8,13H,6,22H2,(H,23,25)(H,24,26)/t8-,13-/m1/s1
AEJJCJOLZCMTAZ-UZVITXAGSA-N
NC1=C(NC(=O)[C@@H]2[C@H](CNC2=O)C2=CC(F)=C(F)C=C2)C=CC(F)=C1F
C17H13F4N3O2
null
null
(3R,4S)-N-(2-amino-3,4-difluorophenyl)-4-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C30H25F5N2O6S2/c1-16-21(30(38)43-13-12-37(2)14-17-8-4-3-5-9-17)22(23-24(31)26(33)28(35)27(34)25(23)32)29-18(36-16)15-44(39,40)19-10-6-7-11-20(19)45(29,41)42/h3-11,22,36H,12-15H2,1-2H3
AEJJJSVKKRJOIW-UHFFFAOYSA-N
CN(CCOC(=O)C1=C(C)NC2=C(C1C1=C(F)C(F)=C(F)C(F)=C1F)[S](=O)(=O)C1=CC=CC=C1[S](=O)(=O)C2)CC1=CC=CC=C1
C30H25F5N2O6S2
CC1=C(C(C2=C(N1)CS(=O)(=O)C3=CC=CC=C3S2(=O)=O)C4=C(C(=C(C(=C4F)F)F)F)F)C(=O)OCCN(C)CC5=CC=CC=C5
2-[benzyl(methyl)amino]ethyl 3-methyl-6,6,11,11-tetraoxo-1-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
2-[benzyl(methyl)amino]ethyl 6-methyl-2,2,10,10-tetraoxo-4-(2,3,4,5,6-pentafluorophenyl)-2λ⁶,10λ⁶-dithia-7-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),5,11,13-pentaene-5-carboxylate
{"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0000367","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0000505","CHEMONTID:0003626","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:000151...
null
null
InChI=1S/C21H20N6O4S/c1-26-21(28)27(25-24-26)17-8-5-9-18(29-2)16(17)13-30-19-11-22-12-20(23-19)31-14-6-4-7-15(10-14)32-3/h4-12H,13H2,1-3H3
AEJLTKFKMMEFDT-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(OC2=CC(SC)=CC=C2)=CN=C1
C21H20N6O4S
null
null
1-{3-methoxy-2-[({6-[3-(methylsulfanyl)phenoxy]pyrazin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H20O6S/c14-20(15)8-3-13(18-6-7-19-13)10-1-2-12(9-11(10)20)16-4-5-17-12/h10-11H,1-9H2/t10-,11-/m1/s1/i8D2,11D
AEJNHFBUXNLFHO-BRNDWRIUSA-N
[H][C@@]12CCC3(C[C@]1([2H])[S](=O)(=O)C([2H])([2H])CC21OCCO1)OCCO3
C13H20O6S
[H]C12CCC3(CC1([2H])S(=O)(=O)C([2H])([2H])CC21OCCO1)OCCO3
null
(4'aS,8'aS)-hexahydro(2',2',8'a-²H₃)-2'H-dispiro[1,3-dioxolane-2,4'-[1λ⁶]benzothiopyran-7',2''-[1,3]dioxolane]-1',1'-dione
null
null
null
InChI=1S/C16H11Cl2F6N7O2S/c1-30(3-2-27-28-14(26)32)13-12(34(33)16(22,23)24)10(6-25)29-31(13)11-8(17)4-7(5-9(11)18)15(19,20)21/h2,4-5H,3H2,1H3,(H3,26,28,32)/b27-2+
AEJOIGRRIRMNLN-GNVABBSCSA-N
CN(C\C=N\NC(N)=O)C1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)[S](=O)C(F)(F)F
C16H11Cl2F6N7O2S
CN(CC=NNC(N)=O)C1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
null
[(E)-[2-({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}(methyl)amino)ethylidene]amino]urea
null
null
null
InChI=1S/C10H15NO.C5H4N4O2S/c1-8(11-2)10(12)9-6-4-3-5-7-9;6-9-8-4(5(10)11)3-1-7-12-2-3/h3-8,10-12H,1-2H3;1-2,4H,(H,10,11)/t8-,10-;/m0./s1
AEJUJUFEZXZEFL-GNAZCLTHSA-N
CN[C@@H](C)[C@H](O)C1=CC=CC=C1.OC(=O)C(N=[N+]=[N-])C1=CSN=C1
C15H19N5O3S
null
null
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol; 2-azido-2-(1,2-thiazol-4-yl)acetic acid
null
null
null
InChI=1S/C20H25ClN2O3/c21-17-6-3-5-15(12-17)4-1-2-7-18-13-19(23-26-18)20(24)22-14-16-8-10-25-11-9-16/h3,5-6,12-13,16H,1-2,4,7-11,14H2,(H,22,24)
AEJVRVOVQNWIKS-UHFFFAOYSA-N
ClC1=CC=CC(CCCCC2=CC(=NO2)C(=O)NCC2CCOCC2)=C1
C20H25ClN2O3
null
null
5-[4-(3-chlorophenyl)butyl]-N-[(oxan-4-yl)methyl]-1,2-oxazole-3-carboxamide
null
null
null
InChI=1S/2C18H14N.C17H19N2.Ir/c2*1-14-16(15-8-3-2-4-9-15)10-7-11-17(14)18-12-5-6-13-19-18;1-3-19(4-2)17(15-11-7-5-8-12-15)18-16-13-9-6-10-14-16;/h2*2-10,12-13H,1H3;5-11,13-14H,3-4H2,1-2H3;/q3*-1;+3
AEJYFWZAPOCJGC-UHFFFAOYSA-N
CCN(CC)C1=[N](C2=CC=CC=C2)[Ir+3]234([C-]5=CC=CC=C15)[C-]1=CC=C(C5=CC=CC=C5)C(C)=C1C1=CC=CC=[N]21.CC1=C(C2=CC=CC=[N]32)[C-]4=CC=C1C1=CC=CC=C1
C53H47IrN4
null
null
null
null
null
null
InChI=1S/C21H18BrF2N3O3/c1-27-19(14-6-3-4-7-15(14)22)21(18(12-25)26-27)30-20-16(23)10-13(11-17(20)24)29-9-5-8-28-2/h3-4,6-7,10-11H,5,8-9H2,1-2H3
AEJYRCHOOCIEIB-UHFFFAOYSA-N
COCCCOC1=CC(F)=C(OC2=C(N(C)N=C2C#N)C2=C(Br)C=CC=C2)C(F)=C1
C21H18BrF2N3O3
null
null
5-(2-bromophenyl)-4-[2,6-difluoro-4-(3-methoxypropoxy)phenoxy]-1-methyl-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C18H27NO2/c1-14-11-15(2)13-17(12-14)21-10-6-5-9-18(20)19-16-7-3-4-8-16/h11-13,16H,3-10H2,1-2H3,(H,19,20)
AEKCXPXHQJGSFO-UHFFFAOYSA-N
CC1=CC(OCCCCC(=O)NC2CCCC2)=CC(C)=C1
C18H27NO2
null
null
N-cyclopentyl-5-(3,5-dimethylphenoxy)pentanamide
null
null
null
InChI=1S/C23H27N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-12,16,20,27H,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1
AEKDLBLAMBMEQK-UZLBHIALSA-N
C[C@H](C(=O)N1CC=C[C@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N)NS(=O)(=O)CC3=CC=CC=C3
C23H27N5O4S
CC(C(=O)N1CC=CC1C(=O)NCC2=CC=C(C=C2)C(=N)N)NS(=O)(=O)CC3=CC=CC=C3
(2S)-1-[(2R)-2-(benzylsulfonylamino)propanoyl]-N-[(4-carbamimidoylphenyl)methyl]-2,5-dihydropyrrole-2-carboxamide
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(phenylmethanesulfonamido)propanoyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
{"alternativeParents":["CHEMONTID:0002287","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C24H29FO6/c1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22/h6-7,9,14,17-18H,4-5,8,10-13H2,1-3H3/t14-,17-,18-,20-,21-,22-,23-,24+/m0/s1/i4D,9D,10D2/t4?,14-,17-,18-,20-,21-,22-,23-,24+
AEKDXTZWJSITNC-ZTBSUVBNSA-N
[H][C@@]12C[C@H](C)[C@@]3(OCO[C@@]33COCO3)[C@@]1(C)C([2H])([2H])C(=O)[C@@]1(F)[C@@]2([H])CC([2H])C2=C([2H])C(=O)C=C[C@]12C
C24H29FO6
null
null
(1R,2S,3'S,3aS,3bS,9aS,9bR,11aS)-9b-fluoro-2,9a,11a-trimethyl-2,3,3a,3b,4,5,7,9a,9b,10,11,11a-dodecahydro(5,6,11,11-²H₄)dispiro[cyclopenta[a]phenanthrene-1,2':3',2''-bis([1,4]dioxolane)]-7,10-dione
null
null
null
InChI=1S/C16H15ClF3N5O3S/c1-23(8-16(18,19)20)15-21-6-10(13(26)24(15)2)12-14(29(3,27)28)25-7-9(17)4-5-11(25)22-12/h4-7H,8H2,1-3H3
AEKFXLPFYSZIBE-UHFFFAOYSA-N
CN(CC(F)(F)F)C1=NC=C(C2=C(N3C=C(Cl)C=CC3=N2)[S](C)(=O)=O)C(=O)N1C
C16H15ClF3N5O3S
null
null
5-{6-chloro-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C25H25FN2O2.2ClH/c26-23-16-20(13-11-18(23)12-14-25(29)30)27-17-19-6-4-10-24-22(19)9-5-15-28(24)21-7-2-1-3-8-21;;/h1-4,6-8,10-11,13,16,27H,5,9,12,14-15,17H2,(H,29,30);2*1H
AEKHYRHBYFYSNU-UHFFFAOYSA-N
OC(=O)CCC1=C(F)C=C(NCC2=C3CCCN(C4=CC=CC=C4)C3=CC=C2)C=C1.Cl.Cl
C25H27Cl2FN2O2
null
null
3-(2-fluoro-4-{[(1-phenyl-1,2,3,4-tetrahydroquinolin-5-yl)methyl]amino}phenyl)propanoic acid dihydrochloride
null
null
null
InChI=1S/2C25H23N2.C17H11N2.Ir/c2*1-15-13-16(2)21-22-20(15)17-7-3-4-8-18(17)23-26-14-19(27(22)23)24-9-5-11-25(21,24)12-6-10-24;1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h2*3-4,7,13-14H,5-6,9-12H2,1-2H3;1-9,11-12H;/q3*-1;+3/i2*1D3,2D3;;
AEKJZIZAHWKBJC-YLPPIPGESA-N
[2H]C([2H])([2H])C1=CC(=C2C3=C4C5=[N](C=C6N5C2=C1C12CCCC61CCC2)[Ir+3]125([C-]4=CC=C3)[C-]3=CC=CC4=C3C3=[N]1C=C1N3C3=C(C(=CC(=C43)C([2H])([2H])[2H])C([2H])([2H])[2H])C34CCCC13CCC4)C([2H])([2H])[2H].C1=CC=C3C(=C1)N(C1=C3C=CC=[C-]21)C1=CC=CC=[N]51
C67H57IrN6
null
null
null
null
null
null
InChI=1S/C20H27N7O3/c1-14(28)26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-20-23-13-17(18(21)29)19(25-20)22-7-12-30-2/h3-6,13H,7-12H2,1-2H3,(H2,21,29)(H2,22,23,24,25)
ACHNIWMUTPBTEZ-UHFFFAOYSA-N
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NCCOC)C(=O)N
C20H27N7O3
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NCCOC)C(=O)N
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide
2-{[4-(4-acetylpiperazin-1-yl)phenyl]amino}-4-[(2-methoxyethyl)amino]pyrimidine-5-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001321","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0003922","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:000...
{"jp":1,"us":7}
null
InChI=1S/C20H26N8O2S3/c1-7-32-19(23-22-17(30-5)14-11-21-26(3)18(14)31-6)33-12-15-13(2)9-8-10-16(15)28-20(29)27(4)24-25-28/h8-11H,7,12H2,1-6H3
ACHOTDXYXBRCIN-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC)C1=C(SC)N(C)N=C1
C20H26N8O2S3
null
null
methyl N-[(ethylsulfanyl)({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]-1-methyl-5-(methylsulfanyl)-1H-pyrazole-4-carbohydrazonate
null
null
null
InChI=1S/C55H94N14O24S/c1-12-23(6)39(51(88)59-25(8)55(92)93)67-50(87)35(19-71)65-53(90)42(28(11)74)69-54(91)40(26(9)72)66-36(75)17-57-45(82)34(18-70)64-49(86)33(16-38(78)79)62-48(85)31(14-22(4)5)61-47(84)30(13-21(2)3)60-43(80)24(7)58-46(83)32(15-37(76)77)63-52(89)41(27(10)73)68-44(81)29(56)20-94/h21-35,39-42,70-74,94H,...
ACHSQCJCMUYQGK-XPISTEQPSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
C55H94N14O24S
null
null
(3S)-3-[(2S,3R)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-[({[(1S,2R)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}met...
null
null
null
InChI=1S/C9H7BrF3N/c1-5(9(11,12)13)7-3-2-6(10)4-8(7)14/h2-4H,1,14H2
ACHVLXWQQSTRDE-UHFFFAOYSA-N
NC1=C(C=CC(Br)=C1)C(=C)C(F)(F)F
C9H7BrF3N
null
null
5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)aniline
null
null
null
InChI=1S/C33H41N5O6/c34-31(38-19-25-10-11-26(20-38)43-25)24-8-6-23(7-9-24)28-17-27(44-36-28)18-33(42)12-14-37(15-13-33)21-29(32(40)41)35-30(39)16-22-4-2-1-3-5-22/h1-9,25-27,29,34,42H,10-21H2,(H,35,39)(H,40,41)
ACHWKWHWCMAUQE-UHFFFAOYSA-N
OC(=O)C(CN1CCC(O)(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)N2CC3CCC(C2)O3)CC1)NC(=O)CC1=CC=CC=C1
C33H41N5O6
OC(=O)C(CN1CCC(O)(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)N2CC3CCC(C2)O3)CC1)NC(=O)CC1=CC=CC=C1
null
3-(4-hydroxy-4-{[3-(4-{8-oxa-3-azabicyclo[3.2.1]octane-3-carboximidoyl}phenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-1-yl)-2-(2-phenylacetamido)propanoic acid
null
null
null
InChI=1S/C18H27N5O.C8H6Cl2O3/c1-11-7-12(2)9-14(8-11)24-10-13(3)20-17-22-15(18(4,5)6)21-16(19)23-17;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h7-9,13H,10H2,1-6H3,(H3,19,20,21,22,23);1-3H,4H2,(H,11,12)
ACHXZQSJGPTFSX-UHFFFAOYSA-N
OC(=O)COC1=C(Cl)C=C(Cl)C=C1.CC(COC1=CC(C)=CC(C)=C1)NC1=NC(N)=NC(=N1)C(C)(C)C
C26H33Cl2N5O4
null
null
2-(2,4-dichlorophenoxy)acetic acid; 6-tert-butyl-N2-[1-(3,5-dimethylphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C25H29N3O4/c1-6-10-20-11-9-12-21(15-20)16-26-27-18(2)19(3)28-32-24-14-8-7-13-22(24)23(17-30-4)25(29)31-5/h6-9,11-15,17,26H,1,10,16H2,2-5H3/b23-17+,27-18+,28-19+
ACIAESWGMBATSG-MBTMBFLTSA-N
CO\C=C(\C(=O)OC)C1=C(O\N=C(/C)\C(\C)=N\NCC2=CC(CC=C)=CC=C2)C=CC=C1
C25H29N3O4
null
null
methyl (2E)-3-methoxy-2-(2-{[(E)-[(3E)-3-(2-{[3-(prop-2-en-1-yl)phenyl]methyl}hydrazin-1-ylidene)butan-2-ylidene]amino]oxy}phenyl)prop-2-enoate
null
null
null
InChI=1S/C16H20O6/c1-10(13(15(18)21-3)16(19)22-4)9-11-5-7-12(8-6-11)14(17)20-2/h5-8,10,13H,9H2,1-4H3/i9D
ACICATFECYICRB-QOWOAITPSA-N
[2H]C(C(C)C(C(=O)OC)C(=O)OC)C1=CC=C(C=C1)C(=O)OC
C16H20O6
null
null
1,3-dimethyl 2-{1-[4-(methoxycarbonyl)phenyl](1-²H₁)propan-2-yl}propanedioate
null
null
null
InChI=1S/C21H18N4O/c26-21(24-14-17-9-4-5-11-22-17)15-25-19-10-6-12-23-18(19)13-20(25)16-7-2-1-3-8-16/h1-13H,14-15H2,(H,24,26)
ACIJUAXTIRFXDI-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(N2CC(=O)NCC4=CC=CC=N4)C=CC=N3
C21H18N4O
C1=CC=C(C=C1)C2=CC3=C(N2CC(=O)NCC4=CC=CC=N4)C=CC=N3
2-(2-phenylpyrrolo[3,2-b]pyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
2-{2-phenyl-1H-pyrrolo[3,2-b]pyridin-1-yl}-N-[(pyridin-2-yl)methyl]acetamide
null
null
null
InChI=1S/C23H25FN4O4/c1-27-23(29)28(26-25-27)20-5-4-6-21(30-2)19(20)14-32-17-11-12-18(22(13-17)31-3)15-7-9-16(24)10-8-15/h4-7,9,11-13,15-16H,8,10,14H2,1-3H3
ACILGJAQNYOASK-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(OC)=C(C=C1)C1CCC(F)C=C1
C23H25FN4O4
null
null
1-(2-{[4-(4-fluorocyclohex-2-en-1-yl)-3-methoxyphenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C46H27N5OS/c1-3-14-28(15-4-1)43-48-44(50-45(49-43)34-22-11-19-31-30-18-7-10-27-39(30)53-42(31)34)32-20-12-25-37-40(32)41-33(21-13-26-38(41)52-37)46-47-35-23-8-9-24-36(35)51(46)29-16-5-2-6-17-29/h1-27H
ACIOGWJWEQAVHE-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=C3SC5=CC=CC=C45)C6=C7C(=CC=C6)OC8=CC=CC(=C87)C9=NC1=CC=CC=C1N9C1=CC=CC=C1
C46H27N5OS
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=C3SC5=CC=CC=C45)C6=C7C(=CC=C6)OC8=CC=CC(=C87)C9=NC1=CC=CC=C1N9C1=CC=CC=C1
2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-1-phenylbenzimidazole
1-phenyl-2-[13-(4-phenyl-6-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,3,5-triazin-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl]-1H-1,3-benzodiazole
null
null
null
InChI=1S/C19H17ClFNO3/c1-24-19(23)25-10-9-17(14-3-2-4-15(20)11-14)18(12-22)13-5-7-16(21)8-6-13/h2-8,11,17-18H,9-10H2,1H3/t17-,18+/m1/s1
ACIVFTBFPHVRSL-MSOLQXFVSA-N
COC(=O)OCC[C@@H]([C@@H](C#N)C1=CC=C(F)C=C1)C1=CC(Cl)=CC=C1
C19H17ClFNO3
null
null
(2R,3S)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-[(methoxycarbonyl)oxy]pentanenitrile
null
null
null
InChI=1S/C10H14O3/c1-4-6-5-7(11)9-8(6)12-10(2,3)13-9/h4,6,8-9H,1,5H2,2-3H3/t6-,8-,9+/m0/s1
ACIYIFAXEVPMOB-CNUIFLNQSA-N
CC1(O[C@H]2[C@H](CC(=O)[C@H]2O1)C=C)C
C10H14O3
CC1(OC2C(CC(=O)C2O1)C=C)C
(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-one
null
null
null
InChI=1S/C36H21ClN2O/c37-27-19-21-31(35-33(27)25-13-4-7-15-28(25)38(35)22-10-2-1-3-11-22)39-29-16-8-5-14-26(29)34-30(39)20-18-24-23-12-6-9-17-32(23)40-36(24)34/h1-21H
ACIYOBDSGXQFBX-UHFFFAOYSA-N
ClC1=C2C3=CC=CC=C3N(C2=C(C=C1)N1C2=CC=CC=C2C2=C1C=CC1=C2OC2=CC=CC=C12)C1=CC=CC=C1
C36H21ClN2O
null
null
9-(4-chloro-9-phenyl-9H-carbazol-1-yl)-20-oxa-9-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
null
null
null
InChI=1S/C26H24INO3S/c1-19-11-13-23(14-12-19)32(29,30)28-16-15-24(20-7-4-3-5-8-20)25(18-28)26(27)21-9-6-10-22(17-21)31-2/h3-15,17H,16,18H2,1-2H3
ACJAUKZNMUMOOX-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(I)=C1CN(CC=C1C1=CC=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C26H24INO3S
null
null
3-[iodo(3-methoxyphenyl)methylidene]-1-(4-methylbenzenesulfonyl)-4-phenyl-1,2,3,6-tetrahydropyridine
null
null
null
InChI=1S/C16H11N5O5S2/c1-9(22)25-10-3-13(15(18-5-10)12-8-27-14(4-17)21-12)26-16-19-6-11(7-20-16)28(2,23)24/h3,5-8H,1-2H3
ACJDMVFBVDEAKK-UHFFFAOYSA-N
CC(=O)OC1=CC(OC2=NC=C(C=N2)[S](C)(=O)=O)=C(N=C1)C1=CSC(=N1)C#N
C16H11N5O5S2
null
null
6-(2-cyano-1,3-thiazol-4-yl)-5-[(5-methanesulfonylpyrimidin-2-yl)oxy]pyridin-3-yl acetate
null
null
null
InChI=1S/C12H9F3N6O4/c1-23-7(22)2-5-4-24-10(17-5)9-16-3-6(19-20-9)8-18-11(25-21-8)12(13,14)15/h3,5H,2,4H2,1H3
ACJDQGNZFFKQSL-UHFFFAOYSA-N
COC(=O)CC1COC(=N1)C1=NN=C(C=N1)C1=NOC(=N1)C(F)(F)F
C12H9F3N6O4
null
null
methyl 2-(2-{6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazin-3-yl}-4,5-dihydro-1,3-oxazol-4-yl)acetate
null
null
null
InChI=1S/C21H11F7N6O2/c22-13-9-15(34-8-5-16(33-34)36-21(26,27)28)31-10-12(13)11-3-1-2-4-14(11)32-19(35)17-18(20(23,24)25)30-7-6-29-17/h1-10H,(H,32,35)
ACJFUYMLWLRUPY-UHFFFAOYSA-N
FC1=CC(=NC=C1C1=C(NC(=O)C2=NC=CN=C2C(F)(F)F)C=CC=C1)N1C=CC(OC(F)(F)F)=N1
C21H11F7N6O2
null
null
N-(2-{4-fluoro-6-[3-(trifluoromethoxy)-1H-pyrazol-1-yl]pyridin-3-yl}phenyl)-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C63H93N15O22/c1-29(2)23-38(73-57(94)44-16-12-22-78(44)61(98)42(28-47(86)87)74-52(89)37(15-11-21-67-63(65)66)69-58(95)48(64)32(6)79)56(93)76-49(30(3)4)59(96)77-50(33(7)80)60(97)68-31(5)51(88)70-40(26-45(82)83)54(91)71-39(24-34-13-9-8-10-14-34)53(90)72-41(27-46(84)85)55(92)75-43(62(99)100)25-35-17-19-36(81)20-18...
ACJJWSLUYMUXCM-CBQBHBQZSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C63H93N15O22
CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)C(C)O)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
null
(3S)-3-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl...
null
null
null
InChI=1S/C17H18F3N3O3/c1-5-11-6-10(2)12(13(9-25-3)16(24)26-4)7-14(11)23-21-8-15(22-23)17(18,19)20/h6-9H,5H2,1-4H3/b13-9+
ACJKIPHQJCUQRW-UKTHLTGXSA-N
CCC1=C(C=C(\C(=C/OC)C(=O)OC)C(C)=C1)N1N=CC(=N1)C(F)(F)F
C17H18F3N3O3
null
null
methyl (2E)-2-{4-ethyl-2-methyl-5-[4-(trifluoromethyl)-2H-1,2,3-triazol-2-yl]phenyl}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C20H24BrN/c1-13(2)17-12-22-10-9-16(17)14(3)15-7-8-18(19(21)11-15)20(4,5)6/h7-13H,3H2,1-2,4-6H3
ACJPYCXVXPHWNG-UHFFFAOYSA-N
CC(C)C1=CN=CC=C1C(=C)C1=CC(Br)=C(C=C1)C(C)(C)C
C20H24BrN
null
null
4-[1-(3-bromo-4-tert-butylphenyl)ethenyl]-3-(propan-2-yl)pyridine
null
null
null
InChI=1S/C17H14Cl2F6N2O2/c1-8(2)13(28)27-12-10(5-4-9(18)11(12)19)26-14(29)15(27,17(23,24)25)6-3-7-16(20,21)22/h3-5,7-8H,6H2,1-2H3,(H,26,29)/b7-3+
ACJPYDIFGLUNCJ-XVNBXDOJSA-N
CC(C)C(=O)N1C2=C(Cl)C(Cl)=CC=C2NC(=O)C1(C\C=C\C(F)(F)F)C(F)(F)F
C17H14Cl2F6N2O2
CC(C)C(=O)N1C2=C(Cl)C(Cl)=CC=C2NC(=O)C1(CC=CC(F)(F)F)C(F)(F)F
null
5,6-dichloro-4-(2-methylpropanoyl)-3-[(2E)-4,4,4-trifluorobut-2-en-1-yl]-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
null
null
null
InChI=1S/C16H16ClF3N2O/c1-3-4-5-6-10-15(16(18,19)20)13-11(17)8-7-9-12(13)21-14(23)22(15)2/h7-9H,3-5H2,1-2H3,(H,21,23)
ACJQZYDBVJUBOG-UHFFFAOYSA-N
CCCCC#CC1(N(C)C(=O)NC2=CC=CC(Cl)=C12)C(F)(F)F
C16H16ClF3N2O
null
null
5-chloro-4-(hex-1-yn-1-yl)-3-methyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-2-one
null
null
null
InChI=1S/C38H37FN2/c1-37(2,3)28-17-15-26(16-18-28)27-23-30(39)25-32(24-27)41-35-13-9-7-11-33(35)40(34-12-8-10-14-36(34)41)31-21-19-29(20-22-31)38(4,5)6/h7-25H,1-6H3
ACJTVPHYLJTRLP-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N1C2=CC=CC=C2N(C2=CC(=CC(F)=C2)C2=CC=C(C=C2)C(C)(C)C)C2=CC=CC=C12
C38H37FN2
null
null
5-{4'-tert-butyl-5-fluoro-[1,1'-biphenyl]-3-yl}-10-(4-tert-butylphenyl)-5,10-dihydrophenazine
null
null
null
InChI=1S/C17H14ClN3O3/c1-11-20-21-16(23-11)17(22)24-14-4-2-13(3-5-14)15(18)10-12-6-8-19-9-7-12/h2-9,15H,10H2,1H3
ACJXTCIQURINCU-UHFFFAOYSA-N
CC1=NN=C(O1)C(=O)OC1=CC=C(C=C1)C(Cl)CC1=CC=NC=C1
C17H14ClN3O3
null
null
4-[1-chloro-2-(pyridin-4-yl)ethyl]phenyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
null
null
null
InChI=1S/C29H33N7O6/c1-18-13-19(17-42-25-20(14-30)5-4-6-21(25)15-31)8-9-22(18)29(10-11-29)27(39)36(16-24(32)37)23(26(38)35-41)7-2-3-12-34-28(33)40/h4-6,8-9,13,23,41H,2-3,7,10-12,16-17H2,1H3,(H2,32,37)(H,35,38)(H3,33,34,40)/t23-/m1/s1
ACJXVIYGNQPEFE-HSZRJFAPSA-N
CC1=C(C=CC(COC2=C(C=CC=C2C#N)C#N)=C1)C1(CC1)C(=O)N(CC(N)=O)[C@H](CCCCNC(N)=O)C(=O)NO
C29H33N7O6
CC1=C(C=CC(COC2=C(C=CC=C2C#N)C#N)=C1)C1(CC1)C(=O)N(CC(N)=O)C(CCCCNC(N)=O)C(=O)NO
null
(2R)-6-(carbamoylamino)-2-[N-(carbamoylmethyl)-1-(1-{4-[(2,6-dicyanophenoxy)methyl]-2-methylphenyl}cyclopropyl)formamido]-N-hydroxyhexanamide
null
null
null
InChI=1S/C13H18N2O2/c1-13(2,11-7-5-4-6-8-11)15-14-10-9-12(16)17-3/h4-8H,9-10H2,1-3H3
ACJYGLJQLIGCGY-UHFFFAOYSA-N
COC(=O)CCN=NC(C)(C)C1=CC=CC=C1
C13H18N2O2
COC(=O)CCN=NC(C)(C)C1=CC=CC=C1
null
methyl 3-[2-(2-phenylpropan-2-yl)diazen-1-yl]propanoate
null
null
null
InChI=1S/C73H90N14O18/c1-39-14-10-12-18-50(39)47-24-20-44(21-25-47)30-54(63(75)96)81-67(100)55(31-45-22-26-48(27-23-45)51-19-13-11-15-40(51)2)82-68(101)56(33-60(94)95)83-69(102)57(37-88)84-70(103)61(42(4)89)86-72(105)73(6,34-46-16-8-7-9-17-46)87-71(104)62(43(5)90)85-58(91)36-77-66(99)53(28-29-59(92)93)80-64(97)41(3)79-...
ACJYNCIJIFOBON-WKKOYYPASA-N
CC1=CC=CC=C1C2=CC=C(C=C2)C[C@@H](C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)C4=CC=CC=C4C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CN=CN6)N
C73H90N14O18
CC1=CC=CC=C1C2=CC=C(C=C2)CC(C(=O)N)NC(=O)C(CC3=CC=C(C=C3)C4=CC=CC=C4C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C)(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo...
(4S)-4-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxypropylidene]amino}-4-[({[(1S,2R)-1-{[(1S)-1-benzyl-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-{2'-methyl-[1,1'-biphenyl]-4-yl}ethyl]-C-hydroxycarbonimidoyl}-2-{2'-methyl-[1,1'-biphenyl]-4...
{"alternativeParents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004311","CHEMONTID:0004323","CHEMONTID:0004317","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000041","CHEMONTID:0004316","CHEMONTID:0004314","CHEMONTID:0000188","CHEMONTID:0002811","CHEMONTID:0001227","CHEMONTID:0003899","CHEMONTID:000109...
null
null
InChI=1S/C47H32N4O/c1-29-18-37(19-30(2)50-29)46-40-14-4-6-16-42(40)47(43-17-7-5-15-41(43)46)38-24-35(33-11-9-13-39(26-33)52-3)23-36(25-38)45-22-32(28-49)21-44(51-45)34-12-8-10-31(20-34)27-48/h4-26H,1-3H3
ACKFCWLLZXFEFD-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=CC(=CC(=C1)C1=CC(=CC(=N1)C1=CC(=CC=C1)C#N)C#N)C1=C2C=CC=CC2=C(C2=CC(C)=NC(C)=C2)C2=C1C=CC=C2
C47H32N4O
null
null
2-(3-cyanophenyl)-6-{5-[10-(2,6-dimethylpyridin-4-yl)anthracen-9-yl]-3'-methoxy-[1,1'-biphenyl]-3-yl}pyridine-4-carbonitrile
null
null
null
InChI=1S/C27H23BrF2IN5O3/c1-3-4-13-39-32-25(17-7-5-8-19(14-17)26(29)30)18-11-12-24(21(28)15-18)38-16-20-22(31)9-6-10-23(20)36-27(37)35(2)33-34-36/h3,5-12,14-15,26H,1,4,13,16H2,2H3
ACKGARDLJZIOQA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCCC=C)C2=CC(=CC=C2)C(F)F)C(I)=CC=C1
C27H23BrF2IN5O3
null
null
1-{2-[(2-bromo-4-{[(but-3-en-1-yloxy)imino][3-(difluoromethyl)phenyl]methyl}phenoxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H6Cl3O2.3C2H5.Sn/c1-2-3-4-11-5(10)6(7,8)9;3*1-2;/h1,5H,3-4H2;3*1H2,2H3;/q-1;;;;+1
ACKGMMYPUSVOMH-UHFFFAOYSA-N
CC[Sn](CC)(CC)OC(C(Cl)(Cl)Cl)OCCC#C
C12H21Cl3O2Sn
CC[Sn](CC)(CC)OC(C(Cl)(Cl)Cl)OCCC#C
(1-but-3-ynoxy-2,2,2-trichloroethoxy)-triethylstannane
[1-(but-3-yn-1-yloxy)-2,2,2-trichloroethoxy]triethylstannane
null
null
null
InChI=1S/C16H6F24O2/c17-5(18,3-1-41-3)7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)16(39,40)14(35,36)12(31,32)10(27,28)8(23,24)6(19,20)4-2-42-4/h3-4H,1-2H2
ACKGSQHQEJKBAQ-UHFFFAOYSA-N
FC(F)(C1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CO1
C16H6F24O2
null
null
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluoro-12-(oxiran-2-yl)dodecyl]oxirane
null
null
null
InChI=1S/C8H14ClFN2O/c1-11(8(9)13)7-2-4-12(6-10)5-3-7/h7H,2-6H2,1H3
ACKMJHKIQGPGAQ-UHFFFAOYSA-N
CN(C1CCN(CF)CC1)C(Cl)=O
C8H14ClFN2O
null
null
N-[1-(fluoromethyl)piperidin-4-yl]-N-methylcarbamoyl chloride
null
null
null
InChI=1S/C16H24O4/c1-17-11-15-16(19-3)14(18-2)10-13(20-15)9-12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3/t13-,14+,15+,16-/m0/s1
ACKMPSPAVIPIME-JJXSEGSLSA-N
COC[C@@H]1[C@H]([C@@H](C[C@@H](O1)CC2=CC=CC=C2)OC)OC
C16H24O4
COCC1C(C(CC(O1)CC2=CC=CC=C2)OC)OC
(2R,3S,4R,6S)-6-benzyl-3,4-dimethoxy-2-(methoxymethyl)oxane
(2R,3S,4R,6S)-6-benzyl-3,4-dimethoxy-2-(methoxymethyl)oxane
{"alternativeParents":["CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0002279","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002204","intermediateNodes":["CHEMONTID:0002105"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass"...
null
null
InChI=1S/C21H19BrN6O3/c1-3-14-7-6-9-17(28-21(29)27(2)25-26-28)15(14)13-30-19-11-23-12-20(24-19)31-18-10-5-4-8-16(18)22/h4-12H,3,13H2,1-2H3
ACKNUTIVGWUFJK-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(OC2=C(Br)C=CC=C2)=CN=C1
C21H19BrN6O3
null
null
1-[2-({[6-(2-bromophenoxy)pyrazin-2-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C43H78N10O13/c1-21(2)17-28(36(58)46-27(43(65)66)13-10-11-15-44)47-37(59)29(18-22(3)4)49-40(62)33(24(7)54)52-41(63)34(25(8)55)51-38(60)30(19-23(5)6)48-39(61)31-14-12-16-53(31)42(64)35(26(9)56)50-32(57)20-45/h21-31,33-35,54-56H,10-20,44-45H2,1-9H3,(H,46,58)(H,47,59)(H,48,61)(H,49,62)(H,50,57)(H,51,60)(H,52,63)(H...
ACKOODWNUYIRFJ-JNMZIZLUSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(O)=O
C43H78N10O13
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-(2-aminoacetamido)-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-4-methylpentanamido]hexanoic acid
null
null
null
InChI=1S/C22H27F2NO7/c1-12-13-10-15(23)19(30-9-7-6-8-25-21(28)32-22(2,3)4)17(24)18(13)31-20(27)14(12)11-16(26)29-5/h10H,6-9,11H2,1-5H3,(H,25,28)
ACKPQWROWDLJCY-UHFFFAOYSA-N
CC1=C(C(=O)OC2=C(C(=C(C=C12)F)OCCCCNC(=O)OC(C)(C)C)F)CC(=O)OC
C22H27F2NO7
CC1=C(C(=O)OC2=C(C(=C(C=C12)F)OCCCCNC(=O)OC(C)(C)C)F)CC(=O)OC
methyl 2-[6,8-difluoro-4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-2-oxochromen-3-yl]acetate
methyl 2-[7-(4-{[(tert-butoxy)carbonyl]amino}butoxy)-6,8-difluoro-4-methyl-2-oxo-2H-chromen-3-yl]acetate
null
null
null
InChI=1S/C14H9FIN5O3/c1-8(22)23-11-2-12(24-14-18-4-10(16)5-19-14)13(17-6-11)21-7-9(15)3-20-21/h2-7H,1H3
ACKSWABETQGABA-UHFFFAOYSA-N
CC(=O)OC1=CC(OC2=NC=C(I)C=N2)=C(N=C1)N1C=C(F)C=N1
C14H9FIN5O3
null
null
6-(4-fluoro-1H-pyrazol-1-yl)-5-[(5-iodopyrimidin-2-yl)oxy]pyridin-3-yl acetate
null
null
null
InChI=1S/C16H10ClF3N4S/c1-2-10-4-3-5-12(14(10)24-13(17)6-7-23-24)25-15-21-8-11(9-22-15)16(18,19)20/h2-9H,1H2
ACKULYXMNWJZNG-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(SC2=C(N3N=CC=C3Cl)C(C=C)=CC=C2)N=C1
C16H10ClF3N4S
null
null
2-{[2-(5-chloro-1H-pyrazol-1-yl)-3-ethenylphenyl]sulfanyl}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C24H16BrClN4O4/c25-19-15-7-4-8-18(33-12-13-5-2-1-3-6-13)20(15)28-21(19)23(31)27-17-10-9-14(26)11-16(17)22-29-24(32)34-30-22/h1-11,28H,12H2,(H,27,31)(H,29,30,32)
ACKVELJYTDLKDO-UHFFFAOYSA-N
C1=CC=C(C=C1)COC2=CC=CC3=C2NC(=C3Br)C(=O)NC4=C(C=C(C=C4)Cl)C5=NOC(=O)N5
C24H16BrClN4O4
C1=CC=C(C=C1)COC2=CC=CC3=C2NC(=C3Br)C(=O)NC4=C(C=C(C=C4)Cl)C5=NOC(=O)N5
3-bromo-N-[4-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-7-phenylmethoxy-1H-indole-2-carboxamide
7-(benzyloxy)-3-bromo-N-[4-chloro-2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1H-indole-2-carboxamide
null
{"us":1,"wo":1}
null
InChI=1S/C26H30N4O3S2/c1-7-9-24-25(34-6)20(15-35-24)18-12-17(3)23(13-16(18)2)33-14-19-21(10-8-11-22(19)32-5)30-26(31)29(4)27-28-30/h8,10-13,15H,7,9,14H2,1-6H3
ACKVOVXTHMEDLN-UHFFFAOYSA-N
CCCC1=C(SC)C(=CS1)C1=CC(C)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1C
C26H30N4O3S2
null
null
1-[2-({2,5-dimethyl-4-[4-(methylsulfanyl)-5-propylthiophen-3-yl]phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H32F2N4O3/c1-18(2)30(38)37-26(17-36(39)40)28(34-35-29(37)27-24(32)15-19(3)16-25(27)33)22-9-7-20(8-10-22)21-11-13-23(14-12-21)31(4,5)6/h7-16,18,26H,17H2,1-6H3
ACKVZIXFWFUHHZ-UHFFFAOYSA-N
CC(C)C(=O)N1C(C[N](=O)=O)C(=NN=C1C1=C(F)C=C(C)C=C1F)C1=CC=C(C=C1)C1=CC=C(C=C1)C(C)(C)C
C31H32F2N4O3
null
null
1-(6-{4'-tert-butyl-[1,1'-biphenyl]-4-yl}-3-(2,6-difluoro-4-methylphenyl)-5-(nitromethyl)-4,5-dihydro-1,2,4-triazin-4-yl)-2-methylpropan-1-one
null
null
null
InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14+/m1/s1
ACKXCNXSQYSCQN-ICIGWGHZSA-N
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
C14H25NO11
CC(=O)NC1C(C(C(OC1O)COC2C(C(C(C(O2)CO)O)O)O)O)O
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
null
null
null
InChI=1S/C15H14F3NO3S2/c1-9-6-11(4-5-12(9)22-15(16,17)18)23-14-10(2)7-19-8-13(14)24(3,20)21/h4-8H,1-3H3
ACLAMODSFQKOQY-UHFFFAOYSA-N
CC1=C(SC2=CC(C)=C(OC(F)(F)F)C=C2)C(=CN=C1)[S](C)(=O)=O
C15H14F3NO3S2
null
null
3-methanesulfonyl-5-methyl-4-{[3-methyl-4-(trifluoromethoxy)phenyl]sulfanyl}pyridine
null
null
null
InChI=1S/C23H24F6N2O3S/c1-12-6-5-7-16-18(12)19(31(20(16)32)14(3)11-35(4)34)30-17-9-8-15(10-13(17)2)21(33,22(24,25)26)23(27,28)29/h5-10,14,19,30,33H,11H2,1-4H3
ACLDBBYECMITGG-UHFFFAOYSA-N
CC(C[S](C)=O)N1C(NC2=C(C)C=C(C=C2)C(O)(C(F)(F)F)C(F)(F)F)C2=C(C)C=CC=C2C1=O
C23H24F6N2O3S
null
null
3-{[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]amino}-2-(1-methanesulfinylpropan-2-yl)-4-methyl-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C21H18ClFN6O3S/c1-28-21(30)29(27-26-28)17-6-5-15(23)19(11-3-4-11)13(17)9-32-20-25-16(10-33-20)12-7-18(31-2)24-8-14(12)22/h5-8,10-11H,3-4,9H2,1-2H3
ACLFQEHJIHBNHW-UHFFFAOYSA-N
COC1=CC(C2=CSC(OCC3=C(C4CC4)C(F)=CC=C3N3N=NN(C)C3=O)=N2)=C(Cl)C=N1
C21H18ClFN6O3S
null
null
1-[2-({[4-(5-chloro-2-methoxypyridin-4-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-cyclopropyl-4-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14BrNO/c1-12-5-7-13(8-6-12)17(21)10-9-14-3-2-4-15-16(19)11-20-18(14)15/h2-11,20H,1H3/b10-9+
ACLGBMAZGCGELZ-MDZDMXLPSA-N
CC1=CC=C(C=C1)C(=O)\C=C\C1=C2NC=C(Br)C2=CC=C1
C18H14BrNO
null
null
(2E)-3-(3-bromo-1H-indol-7-yl)-1-(4-methylphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C8H16O4/c9-5-7(11)1-2-8(12,6-10)4-3-7/h9-12H,1-6H2
ACLGHSLNXWLTGQ-UHFFFAOYSA-N
C1CC(CCC1(CO)O)(CO)O
C8H16O4
C1CC(CCC1(CO)O)(CO)O
1,4-bis(hydroxymethyl)cyclohexane-1,4-diol
1,4-bis(hydroxymethyl)cyclohexane-1,4-diol
{"alternativeParents":["CHEMONTID:0001670","CHEMONTID:0001292","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002647","intermediateNodes":["CHEMONTID:0001661"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Cyc...
{"us":2}
null
InChI=1S/C12H12F3N3O3S/c13-12(14,15)11-16-10(17-21-11)8-1-3-18(5-8)7-22(19)9-2-4-20-6-9/h2,4,6,8H,1,3,5,7H2
ACLGSXQCEONFPV-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1CCN(C[S](=O)C2=COC=C2)C1
C12H12F3N3O3S
FC(F)(F)C1=NC(=NO1)C1CCN(CS(=O)C2=COC=C2)C1
null
3-{1-[(furan-3-sulfinyl)methyl]pyrrolidin-3-yl}-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C19H20F4N4O5S/c1-3-33(29,30)15-7-12(25-6-4-5-24)9-26-17(15)27-10-14(31-2)13(8-16(27)28)32-11-19(22,23)18(20)21/h7-10,18,25H,3-4,6,11H2,1-2H3
ACLGZIRDOUGFFR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(NCCC#N)=C1)N1C=C(OC)C(OCC(F)(F)C(F)F)=CC1=O
C19H20F4N4O5S
null
null
3-{[3'-(ethanesulfonyl)-5-methoxy-2-oxo-4-(2,2,3,3-tetrafluoropropoxy)-2H-[1,2'-bipyridin]-5'-yl]amino}propanenitrile
null
null
null
InChI=1S/C20H13ClF3N5O4S/c1-2-34(31,32)16-5-11(17-25-8-12(21)9-26-17)7-27-18(16)29-10-28-15-6-13(33-20(22,23)24)3-4-14(15)19(29)30/h3-10H,2H2,1H3
ACLJKBMRKPHINF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=NC=C(Cl)C=N1)N1C=NC2=CC(OC(F)(F)F)=CC=C2C1=O
C20H13ClF3N5O4S
null
null
3-[5-(5-chloropyrimidin-2-yl)-3-(ethanesulfonyl)pyridin-2-yl]-7-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C24H15ClFNO6.H3N/c1-12(23(29)19-3-2-4-20(27-19)24(30)31)32-14-6-8-16-17(11-22(28)33-21(16)10-14)15-7-5-13(26)9-18(15)25;/h2-12H,1H3,(H,30,31);1H3/t12-;/m1./s1
ACLJUIBRXAESOU-UTONKHPSSA-N
N.C[C@@H](OC1=CC=C2C(OC(=O)C=C2C2=C(Cl)C=C(F)C=C2)=C1)C(=O)C1=CC=CC(=N1)C(O)=O
C24H18ClFN2O6
N.CC(OC1=CC=C2C(OC(=O)C=C2C2=C(Cl)C=C(F)C=C2)=C1)C(=O)C1=CC=CC(=N1)C(O)=O
null
6-[(2R)-2-{[4-(2-chloro-4-fluorophenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoyl]pyridine-2-carboxylic acid amine
null
null
null
InChI=1S/C29H24F7N5O5/c1-40-27(42)41(39-38-40)22-9-5-11-24(46-29(34,35)36)20(22)16-43-25-13-12-18(14-21(25)30)26(17-7-4-8-17)37-44-15-19-6-2-3-10-23(19)45-28(31,32)33/h2-3,5-6,9-14,17H,4,7-8,15-16H2,1H3
ACLMENVCVYZZHK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C(=NOCC2=C(OC(F)(F)F)C=CC=C2)C2CCC2)C(OC(F)(F)F)=CC=C1
C29H24F7N5O5
null
null
1-[2-({4-[cyclobutyl({[2-(trifluoromethoxy)phenyl]methoxy}imino)methyl]-2-fluorophenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H25N3O6S/c1-12-11-33-24(34-12)5-4-15(9-24)27-21(22-25-6-7-32-22)26-10-16(23(27)31)20(30)17-18(28)13-2-3-14(8-13)19(17)29/h6-7,10,12-15,28H,2-5,8-9,11H2,1H3
ACLNTHDBEMYUNM-UHFFFAOYSA-N
CC1COC2(CCC(C2)N2C(=O)C(=CN=C2C2=NC=CO2)C(=O)C2=C(O)C3CCC(C3)C2=O)S1
C24H25N3O6S
null
null
5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3-{3-methyl-1-oxa-4-thiaspiro[4.4]nonan-7-yl}-2-(1,3-oxazol-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H33N7O10S3.C2HF3O2/c1-26(2,24(40)41)43-31-16(14-10-45-25(28)29-14)19(35)30-17-20(36)33-18(22(37)38)13(11-46(42)21(17)33)9-44-23(39)12-4-7-32(8-5-12)15(34)3-6-27;3-2(4,5)1(6)7/h10,12,17,21H,3-9,11,27H2,1-2H3,(H2,28,29)(H,30,35)(H,37,38)(H,40,41);(H,6,7)/t17-,21-,46+;/m1./s1
ACLPLYAHWKFLRO-MFPLPFPHSA-N
OC(=O)C(F)(F)F.[H][C@@]12[C@H](NC(=O)C(=NOC(C)(C)C(O)=O)C3=CSC(N)=N3)C(=O)N1C(C(O)=O)=C(CSC(=O)C1CCN(CC1)C(=O)CCN)C[S@@]2=O
C28H34F3N7O12S3
null
null
(5S,6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-3-{[1-(3-aminopropanoyl)piperidine-4-carbonylsulfanyl]methyl}-5,8-dioxo-5λ⁴-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; trifluoroacetic acid
null
null
null
InChI=1S/C23H14BrCl2N7O6/c1-11-8-12(25)9-13(22(34)29-20-15(32(36)37)5-2-6-16(20)33(38)39)19(11)28-23(35)17-10-18(24)30-31(17)21-14(26)4-3-7-27-21/h2-10H,1H3,(H,28,35)(H,29,34)
ACLPPEXQGILVHB-UHFFFAOYSA-N
CC1=CC(Cl)=CC(C(=O)NC2=C(C=CC=C2[N](=O)=O)[N](=O)=O)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1
C23H14BrCl2N7O6
null
null
3-bromo-N-{4-chloro-2-[(2,6-dinitrophenyl)carbamoyl]-6-methylphenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C22H18F6N2O4S/c1-4-14(31)34-18-17(20(32)30(3)29-19(18)33-5-2)16-13(35-22(26,27)28)10-9-11-7-6-8-12(15(11)16)21(23,24)25/h6-10H,4-5H2,1-3H3
ACLVXAOURBZCND-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(=C1OC(=O)CC)C1=C(SC(F)(F)F)C=CC2=C1C(=CC=C2)C(F)(F)F
C22H18F6N2O4S
null
null
3-ethoxy-1-methyl-6-oxo-5-[8-(trifluoromethyl)-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl]-1,6-dihydropyridazin-4-yl propanoate
null
null
null