Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/C24H17BrF2N2O4/c1-32-24(31)19-9-14(13-29-23(19)25)20(12-28)18(17-8-7-15(26)10-21(17)27)11-22(30)33-16-5-3-2-4-6-16/h2-10,13,18,20H,11H2,1H3/t18-,20+/m0/s1
AUCJHMATFYJJBP-AZUAARDMSA-N
COC(=O)C1=CC(=CN=C1Br)[C@@H](C#N)[C@@H](CC(=O)OC1=CC=CC=C1)C1=C(F)C=C(F)C=C1
C24H17BrF2N2O4
null
null
methyl 2-bromo-5-[(1S,2R)-1-cyano-2-(2,4-difluorophenyl)-4-oxo-4-phenoxybutyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C36H48Br2O2/c1-35(2,31-17-21-33(22-18-31)39-27-11-7-5-9-25-37)29-13-15-30(16-14-29)36(3,4)32-19-23-34(24-20-32)40-28-12-8-6-10-26-38/h13-24H,5-12,25-28H2,1-4H3
AUCJXZBVLUWFPQ-UHFFFAOYSA-N
CC(C)(C1=CC=C(OCCCCCCBr)C=C1)C1=CC=C(C=C1)C(C)(C)C1=CC=C(OCCCCCCBr)C=C1
C36H48Br2O2
null
null
1-[(6-bromohexyl)oxy]-4-{2-[4-(2-{4-[(6-bromohexyl)oxy]phenyl}propan-2-yl)phenyl]propan-2-yl}benzene
null
null
null
InChI=1S/C16H9BrN2O2S/c17-10-5-6-11-14(8-10)22-16(18-11)19-15(20)13-7-9-3-1-2-4-12(9)21-13/h1-8H,(H,18,19,20)
AUCKAJRQRWSAEW-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=C(O2)C(=O)NC3=NC4=C(S3)C=C(C=C4)Br
C16H9BrN2O2S
C1=CC=C2C(=C1)C=C(O2)C(=O)NC3=NC4=C(S3)C=C(C=C4)Br
N-(6-bromo-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
N-(6-bromo-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
{"alternativeParents":["CHEMONTID:0000301","CHEMONTID:0004817","CHEMONTID:0004758","CHEMONTID:0001029","CHEMONTID:0002448","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001515","CHEMONTID:0000278","CHEMONTID:000032...
null
null
InChI=1S/C18H25ClN2O3Si/c1-25(2,3)13-8-6-12(7-9-13)15-14(17(23)24-21-15)16(22)20-18(19)10-4-5-11-18/h6-9,14-15,21H,4-5,10-11H2,1-3H3,(H,20,22)
AUCKGXTZTHLNQA-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=C(C=C1)C1NOC(=O)C1C(=O)NC1(Cl)CCCC1
C18H25ClN2O3Si
null
null
N-(1-chlorocyclopentyl)-5-oxo-3-[4-(trimethylsilyl)phenyl]-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C36H66N2O20S/c1-16-22(43)26(47)28(49)34(52-16)58-32-31(57-35-29(50)27(48)23(44)18(13-39)53-35)24(45)19(14-40)54-36(32)56-30-20(15-41)55-33(21(25(30)46)38-17(2)42)51-10-7-5-3-4-6-8-11-59-12-9-37/h16,18-36,39-41,43-50H,3-15,37H2,1-2H3,(H,38,42)/t16-,18-,19-,20-,21-,22+,23+,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-...
AUCNVXOZVQSMKV-PMRARNPCSA-N
C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](OCCCCCCCCSCCN)[C@H](NC(C)=O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
C36H66N2O20S
null
null
N-[(2R,3R,4R,5S,6R)-2-({8-[(2-aminoethyl)sulfanyl]octyl}oxy)-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]acetamide
null
null
null
InChI=1S/C7H13NS2/c1-5-10-6(2)7(8-3)9-4/h2,5H2,1,3-4H3
AUCOWFNFYDNBIY-UHFFFAOYSA-N
CCSC(=C)C(SC)=NC
C7H13NS2
CCSC(=C)C(=NC)SC
methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate
[2-(ethylsulfanyl)-1-(methylsulfanyl)prop-2-en-1-ylidene](methyl)amine
{"alternativeparents":["CHEMONTID:0002352","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0002462","CHEMONTID:0000278","CHEMONTID:0004150"],"class":"CHEMONTID:0001094","directparent":"CHEMONTID:0001094","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","substitu...
null
null
InChI=1S/C21H22BrN7O2/c1-5-15-7-6-8-17(29-21(30)27(4)25-26-29)16(15)11-31-19-10-13(2)18(9-14(19)3)28-12-23-20(22)24-28/h6-10,12H,5,11H2,1-4H3
AUCOYGMYQAKFNZ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2C=NC(Br)=N2)C(C)=C1
C21H22BrN7O2
null
null
1-(2-{[4-(3-bromo-1H-1,2,4-triazol-1-yl)-2,5-dimethylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H19I2NO3/c1-27-20(26)21(13-22)14-24(12-15-8-4-2-5-9-15)19(25)17(21)18(23)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3/b18-17-
AUCWFHSXAVRYRJ-ZCXUNETKSA-N
COC(=O)C1(CI)CN(CC2=CC=CC=C2)C(=O)\C1=C(\I)C1=CC=CC=C1
C21H19I2NO3
null
null
methyl (4E)-1-benzyl-4-[iodo(phenyl)methylidene]-3-(iodomethyl)-5-oxopyrrolidine-3-carboxylate
null
null
null
InChI=1S/C24H22F4N4O6/c1-4-35-19-11-20(38-23(27)28)37-21(19)13-8-9-18(14(10-13)22(25)26)36-12-15-16(6-5-7-17(15)34-3)32-24(33)31(2)29-30-32/h5-11,22-23H,4,12H2,1-3H3
AUCYEPKLLILJNT-UHFFFAOYSA-N
CCOC1=C(OC(OC(F)F)=C1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1
C24H22F4N4O6
null
null
1-[2-({4-[5-(difluoromethoxy)-3-ethoxyfuran-2-yl]-2-(difluoromethyl)phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H19F3N2O2/c22-21(23,24)17-10-8-16(9-11-17)20-18-7-4-12-25(20)14-26(28-18)19(27)13-15-5-2-1-3-6-15/h1-11,18,20H,12-14H2/t18-,20+/m0/s1
AUCZXPZRAKYRLD-HOFUVJEBSA-N
[H][C@]12ON(C[N@@](CC=C1)[C@@H]2C1=CC=C(C=C1)C(F)(F)F)C(=O)CC1=CC=CC=C1
C21H19F3N2O2
[H]C12ON(CN(CC=C1)C2C1=CC=C(C=C1)C(F)(F)F)C(=O)CC1=CC=CC=C1
null
2-phenyl-1-[(1S,5S,9R)-9-[4-(trifluoromethyl)phenyl]-4-oxa-1,3-diazabicyclo[3.3.1]non-6-en-3-yl]ethan-1-one
null
null
null
InChI=1S/C15H11FN6O2S/c1-23-10-7-18-15(19-8-10)25-12-4-2-3-11(16)14(12)22-9-13(20-21-22)24-6-5-17/h2-4,7-9H,6H2,1H3
AUDDQNTXHVTTFR-UHFFFAOYSA-N
COC1=CN=C(SC2=C(N3C=C(OCC#N)N=N3)C(F)=CC=C2)N=C1
C15H11FN6O2S
null
null
2-[(1-{2-fluoro-6-[(5-methoxypyrimidin-2-yl)sulfanyl]phenyl}-1H-1,2,3-triazol-4-yl)oxy]acetonitrile
null
null
null
InChI=1S/C16H11BrCl2N4O/c1-8-13(17)9(2)23(22-8)14-12(15(18)20-21-16(14)19)11-6-4-3-5-10(11)7-24/h3-7H,1-2H3
AUDKYGXTEPDPCC-UHFFFAOYSA-N
CC1=NN(C(C)=C1Br)C1=C(Cl)N=NC(Cl)=C1C1=C(C=O)C=CC=C1
C16H11BrCl2N4O
null
null
2-[5-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-3,6-dichloropyridazin-4-yl]benzaldehyde
null
null
null
InChI=1S/C67H45N3/c1-67(2)58-24-11-9-20-50(58)51-37-36-49(39-59(51)67)68(45-16-5-3-6-17-45)47-32-27-42(28-33-47)43-29-34-48(35-30-43)70-61-26-14-23-54-56-41-63-57(52-21-10-12-25-60(52)69(63)46-18-7-4-8-19-46)40-55(56)53-22-13-15-44-31-38-62(70)66(64(44)53)65(54)61/h3-41H,1-2H3
AUDNFRZKBHUYCI-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)N7C8=C9C1=C(C=CC=C1C1=C(C=C2C(=C1)C1=CC=CC=C1N2C1=CC=CC=C1)C1=C9C7=CC=C1)C=C8)C
C67H45N3
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)N7C8=C9C1=C(C=CC=C1C1=C(C=C2C(=C1)C1=CC=CC=C1N2C1=CC=CC=C1)C1=C9C7=CC=C1)C=C8)C
9,9-dimethyl-N-phenyl-N-[4-[4-(11-phenyl-11,30-diazaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaen-30-yl)phenyl]phenyl]fluoren-2-amine
9,9-dimethyl-N-phenyl-N-(4'-{11-phenyl-11,30-diazaoctacyclo[19.7.1.1³,²⁸.0²,⁷.0⁸,²⁰.0¹⁰,¹⁸.0¹²,¹⁷.0²⁵,²⁹]triaconta-1(28),2,4,6,8,10(18),12,14,16,19,21,23,25(29),26-tetradecaen-30-yl}-[1,1'-biphenyl]-4-yl)-9H-fluoren-2-amine
null
null
null
InChI=1S/C28H28N2O7/c1-4-18(31)8-15(3)9-24(32)37-19-6-7-22-16(11-19)10-17-13-30-23(25(17)29-22)12-21-20(26(30)33)14-36-27(34)28(21,35)5-2/h6-7,10-12,15,35H,4-5,8-9,13-14H2,1-3H3
AUDOXAYEVGVKAD-UHFFFAOYSA-N
CCC(=O)CC(C)CC(=O)OC1=CC=C2N=C3C(CN4C3=CC3=C(COC(=O)C3(O)CC)C4=O)=CC2=C1
C28H28N2O7
null
null
19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 3-methyl-5-oxoheptanoate
null
null
null
InChI=1S/C11H14F3N5O2/c1-5-3-16-7(4-15-5)6-2-8(20-18-6)9-17-10(21-19-9)11(12,13)14/h5,7-8,15-16H,2-4H2,1H3
AUDROEMTTDURNE-UHFFFAOYSA-N
CC1CNC(CN1)C1=NOC(C1)C1=NOC(=N1)C(F)(F)F
C11H14F3N5O2
null
null
2-methyl-5-{5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4,5-dihydro-1,2-oxazol-3-yl}piperazine
null
null
null
InChI=1S/C21H13FN6.C2HF3O2/c22-17-7-2-1-5-14(17)9-18-16(11-24)20-21(25)26-19(12-28(20)27-18)15-6-3-4-13(8-15)10-23;3-2(4,5)1(6)7/h1-8,12H,9H2,(H2,25,26);(H,6,7)
AUDTUWPOMJCVEO-UHFFFAOYSA-N
OC(=O)C(F)(F)F.NC1=NC(=CN2N=C(CC3=C(F)C=CC=C3)C(C#N)=C12)C1=CC(=CC=C1)C#N
C23H14F4N6O2
null
null
4-amino-6-(3-cyanophenyl)-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile; trifluoroacetic acid
null
null
null
InChI=1S/C42H54N4O6.4ClH/c47-40(48)37(34-10-13-43-22-34)19-28-4-1-7-31(16-28)25-46(26-32-8-2-5-29(17-32)20-38(41(49)50)35-11-14-44-23-35)27-33-9-3-6-30(18-33)21-39(42(51)52)36-12-15-45-24-36;;;;/h1-9,16-18,34-39,43-45H,10-15,19-27H2,(H,47,48)(H,49,50)(H,51,52);4*1H/t34-,35-,36-,37-,38-,39-;;;;/m0..../s1
AUDVDLFTWNDUJS-NISFFQGWSA-N
C1CNC[C@H]1[C@H](CC2=CC(=CC=C2)CN(CC3=CC=CC(=C3)C[C@@H]([C@H]4CCNC4)C(=O)O)CC5=CC=CC(=C5)C[C@@H]([C@H]6CCNC6)C(=O)O)C(=O)O.Cl.Cl.Cl.Cl
C42H58Cl4N4O6
C1CNCC1C(CC2=CC(=CC=C2)CN(CC3=CC=CC(=C3)CC(C4CCNC4)C(=O)O)CC5=CC=CC(=C5)CC(C6CCNC6)C(=O)O)C(=O)O.Cl.Cl.Cl.Cl
(2S)-3-[3-[[bis[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride
(2S)-3-(3-{[bis({3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl}methyl)amino]methyl}phenyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid tetrahydrochloride
null
null
null
InChI=1S/C64H71BN3O2SSi.Ni/c1-60(2,3)39-19-24-44(25-20-39)65-51-28-23-41(62(7,8)9)31-47(51)48-35-49(54(71(69)70)36-52(48)65)59-67-57-46(32-42(63(10,11)12)33-53(57)68(59)45-26-21-40(22-27-45)61(4,5)6)38-18-29-55-50(30-38)58-56(72(55,16)17)34-43(37-66-58)64(13,14)15;/h18-29,31-37H,1-17H3,(H,69,70);/q-1;+2/p-1
AUDXUHDNRUUHJW-UHFFFAOYSA-M
CC(C)(C)C1=CC=C(C=C1)B1C2=CC=C(C=C2C2=C1C=C1C(=C2)C2=[N]3C4=C(C=C(C=C4C4=[C-]5C6=C(C=C4)[Si](C)(C)C4=C6[N](=CC(=C4)C(C)(C)C)[Ni++]35[O-][S]1=O)C(C)(C)C)N2C1=CC=C(C=C1)C(C)(C)C)C(C)(C)C
C64H70BN3NiO2SSi
null
null
null
null
null
null
InChI=1S/C9H14O4/c1-2-9(4-3-7(10)11)5-8(12)13-6-9/h2-6H2,1H3,(H,10,11)/t9-/m0/s1
AUDYNFOJELBGIU-VIFPVBQESA-N
CC[C@@]1(CCC(O)=O)COC(=O)C1
C9H14O4
CCC1(CCC(O)=O)COC(=O)C1
3-[(3S)-3-ethyl-5-oxooxolan-3-yl]propanoic acid
3-[(3S)-3-ethyl-5-oxooxolan-3-yl]propanoic acid
null
null
null
InChI=1S/C21H17Cl2N5O4S/c22-14-3-1-11(9-13(14)19(24)29)17-16(18(23)33-27-17)20(30)26-15-4-2-12(10-25-15)21(31)28-5-7-32-8-6-28/h1-4,9-10H,5-8H2,(H2,24,29)(H,25,26,30)
AUDZHSCPXRNOAP-UHFFFAOYSA-N
NC(=O)C1=C(Cl)C=CC(=C1)C1=NSC(Cl)=C1C(=O)NC1=CC=C(C=N1)C(=O)N1CCOCC1
C21H17Cl2N5O4S
null
null
3-(3-carbamoyl-4-chlorophenyl)-5-chloro-N-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1,2-thiazole-4-carboxamide
null
null
null
InChI=1S/C31H40F3N5O4S/c1-5-44(41,42)36-24-7-8-25(43-18-24)16-37-13-22(14-37)21-10-27(29-12-35-20(4)39(29)15-21)26-9-6-23(32)11-28(26)31(40)38(19(2)3)17-30(33)34/h6,9-12,15,19,22,24-25,30,36H,5,7-8,13-14,16-18H2,1-4H3
AUEAPZCDLWNICP-UHFFFAOYSA-N
CC[S](=O)(=O)NC1CCC(CN2CC(C2)C2=CN3C(C)=NC=C3C(=C2)C2=C(C=C(F)C=C2)C(=O)N(CC(F)F)C(C)C)OC1
C31H40F3N5O4S
CCS(=O)(=O)NC1CCC(CN2CC(C2)C2=CN3C(C)=NC=C3C(=C2)C2=C(C=C(F)C=C2)C(=O)N(CC(F)F)C(C)C)OC1
null
N-(2,2-difluoroethyl)-2-(6-{1-[(5-ethanesulfonamidooxan-2-yl)methyl]azetidin-3-yl}-3-methylimidazo[1,5-a]pyridin-8-yl)-5-fluoro-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C25H28N2O5S/c1-17-7-8-20(28)13-22(17)32-25(30)21-14-26-23(19-9-11-31-12-10-19)27(24(21)29)16-33-15-18-5-3-2-4-6-18/h2-6,13-14,17,19H,7-12,15-16H2,1H3
AUEKSGRTKHVUSS-UHFFFAOYSA-N
CC1CCC(=O)C=C1OC(=O)C1=CN=C(C2CCOCC2)N(CSCC2=CC=CC=C2)C1=O
C25H28N2O5S
null
null
6-methyl-3-oxocyclohex-1-en-1-yl 1-[(benzylsulfanyl)methyl]-2-(oxan-4-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C26H21ClF3NO/c27-24-10-8-19(9-11-24)18-4-6-21(7-5-18)25(32)17-31-14-12-20(13-15-31)22-2-1-3-23(16-22)26(28,29)30/h1-12,16H,13-15,17H2
AUELMBHRNDFANV-UHFFFAOYSA-N
C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)Cl
C26H21ClF3NO
C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)Cl
1-[4-(4-chlorophenyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
1-{4'-chloro-[1,1'-biphenyl]-4-yl}-2-{4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-yl}ethan-1-one
{"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0004551","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001099","CHEMONTID:0002224","CHEMONTID:0001030","CHEMONTID:0000122","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000102...
{"ca":1,"de":3,"ep":2,"jp":1,"us":10}
null
InChI=1S/C15H12N4O2/c1-9-14-12(10(8-20)7-16-9)13-15(21-14)17-18-19(13)11-5-3-2-4-6-11/h2-7,20H,8H2,1H3
AUELVWGDRPOXBS-UHFFFAOYSA-N
CC1=C2OC3=C(N(N=N3)C3=CC=CC=C3)C2=C(CO)C=N1
C15H12N4O2
null
null
{9-methyl-3-phenyl-7-oxa-3,4,5,10-tetraazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),4,8,10-pentaen-12-yl}methanol
null
null
null
InChI=1S/C15H10ClFN6O/c1-23-11(16)8-20-14(23)12-13(10(4-17)2-3-19-12)24-15-21-6-9(5-18)7-22-15/h2-3,6-8H,4H2,1H3
AUEOVADUOBRMOI-UHFFFAOYSA-N
CN1C(Cl)=CN=C1C1=C(OC2=NC=C(C=N2)C#N)C(CF)=CC=N1
C15H10ClFN6O
null
null
2-{[2-(5-chloro-1-methyl-1H-imidazol-2-yl)-4-(fluoromethyl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C15H11BrClNO5.C8H19N.Na/c1-23-11-3-2-7(13(14(19)20)15(21)22)4-9(11)8-5-12(16)18-6-10(8)17;1-6-9(7(2)3)8(4)5;/h2-6,13H,1H3,(H,19,20)(H,21,22);7-8H,6H2,1-5H3;
AUEVRSGFTJXXKO-UHFFFAOYSA-N
[Na].CCN(C(C)C)C(C)C.COC1=C(C=C(C=C1)C(C(O)=O)C(O)=O)C1=CC(Br)=NC=C1Cl
C23H30BrClN2NaO5
null
null
2-[3-(2-bromo-5-chloropyridin-4-yl)-4-methoxyphenyl]propanedioic acid ethylbis(propan-2-yl)amine sodium
null
null
null
InChI=1S/C21H18F4N6O3/c1-3-33-12-4-7-18(17(23)8-12)30-10-13(9-26-30)34-11-15-14(20(24)25)5-6-16(22)19(15)31-21(32)29(2)27-28-31/h4-10,20H,3,11H2,1-2H3
AUEXOGJFAWSYQB-UHFFFAOYSA-N
CCOC1=CC(F)=C(C=C1)N1C=C(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2C(F)F)C=N1
C21H18F4N6O3
null
null
1-[3-(difluoromethyl)-2-({[1-(4-ethoxy-2-fluorophenyl)-1H-pyrazol-4-yl]oxy}methyl)-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H39N3O5S/c1-22(39)37-24-9-8-10-25(16-15-24)38-33(23-13-17-26(43-4)18-14-23)36-21-28(34(38)42)32(41)31-29(40)19-35(2,3)20-30(31)44-27-11-6-5-7-12-27/h5-7,11-14,17-18,21,25,30,40H,8-10,15-16,19-20H2,1-4H3
AUEZABFUERVYAG-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2SC2=CC=CC=C2)C(=O)N1C1CCCC(CC1)=NC(C)=O
C35H39N3O5S
null
null
N-(4-{5-[2-hydroxy-4,4-dimethyl-6-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-2-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-1-yl}cycloheptylidene)acetamide
null
null
null
InChI=1S/C15H8F6N4O/c16-9-6-22-14(23-7-9)26-11-2-1-8(13(17)18)5-10(11)25-4-3-12(24-25)15(19,20)21/h1-7,13H
AUFJETFQWCDPMB-UHFFFAOYSA-N
FC(F)C1=CC(N2C=CC(=N2)C(F)(F)F)=C(OC2=NC=C(F)C=N2)C=C1
C15H8F6N4O
null
null
2-[4-(difluoromethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenoxy]-5-fluoropyrimidine
null
null
null
InChI=1S/C139H214N42O39/c1-15-69(9)108(131(215)175-98(61-105(143)190)125(209)169-93(54-68(7)8)127(211)179-109(70(10)16-2)132(216)180-110(74(14)183)133(217)166-88(25-20-50-156-139(150)151)114(198)165-89(43-45-103(141)188)118(202)163-87(24-19-49-155-138(148)149)117(201)176-100(135(219)220)58-78-33-41-83(187)42-34-78)178-...
AUFJTTQDDDMTQW-UUJNEESASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CC...
C139H214N42O39
null
null
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S,2R)-1-{[(1S)-4-carbamimidami...
null
null
null
InChI=1S/C15H16Cl2N6O2/c1-2-23-15(20-21-22-23)19-14(24)10-5-6-12(16)11(13(10)17)7-18-25-8-9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,19,20,22,24)
AUFKBCZUGZFFNX-UHFFFAOYSA-N
CCN1N=NN=C1NC(=O)C1=C(Cl)C(C=NOCC2CC2)=C(Cl)C=C1
C15H16Cl2N6O2
null
null
2,4-dichloro-3-{[(cyclopropylmethoxy)imino]methyl}-N-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)benzamide
null
null
null
InChI=1S/C26H34ClNS2/c1-4-6-8-13-25(12-7-5-2)30-26(28-23-11-9-10-22(27)20-23)18-19-29-24-16-14-21(3)15-17-24/h9-11,14-20,25H,4-8,12-13H2,1-3H3/b19-18+,28-26?
AUFLPQXCZORHPP-HMDSLBOWSA-N
CCCCCC(CCCC)SC(\C=C\SC1=CC=C(C)C=C1)=NC1=CC(Cl)=CC=C1
C26H34ClNS2
null
null
(2E)-N-(3-chlorophenyl)-1-(decan-5-ylsulfanyl)-3-[(4-methylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C22H22N2O3/c23-13-16-3-8-19(9-4-16)24-22(25)11-15-1-5-17(6-2-15)18-7-10-20-21(12-18)27-14-26-20/h3-4,7-10,12,15,17H,1-2,5-6,11,14H2,(H,24,25)/t15-,17-
AUFMAVVTBSPKKY-JCNLHEQBSA-N
O=C(C[C@H]1CC[C@@H](CC1)C1=CC=C2OCOC2=C1)NC1=CC=C(C=C1)C#N
C22H22N2O3
null
null
N-(4-cyanophenyl)-2-[(1r,4r)-4-(2H-1,3-benzodioxol-5-yl)cyclohexyl]acetamide
null
{"wo":1}
null
InChI=1S/C21H34N4O5.2ClH/c1-13(2)11-17(24-16(9-10-22)21(28)29)20(27)25-18(19(26)23-3)12-14-5-7-15(30-4)8-6-14;;/h5-8,13,16-18,24H,9-12,22H2,1-4H3,(H,23,26)(H,25,27)(H,28,29);2*1H
AUFMJACQEYSGPI-UHFFFAOYSA-N
CNC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)C(CC(C)C)NC(CCN)C(O)=O.Cl.Cl
C21H36Cl2N4O5
null
null
4-amino-2-[(1-{[2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]carbamoyl}-3-methylbutyl)amino]butanoic acid dihydrochloride
null
null
null
InChI=1S/C19H18FN3O5/c1-11-6-13(4-5-16(11)20)18-22-8-15(17(25)14(7-21)12(2)24)19(26)23(18)9-28-10-27-3/h4-6,8,24H,9-10H2,1-3H3
AUFNEZFBEPJZBN-UHFFFAOYSA-N
COCOCN1C(=O)C(=CN=C1C1=CC(C)=C(F)C=C1)C(=O)C(C#N)=C(C)O
C19H18FN3O5
null
null
2-[2-(4-fluoro-3-methylphenyl)-1-[(methoxymethoxy)methyl]-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxybut-2-enenitrile
null
null
null
InChI=1S/C25H28BrN3O5/c26-17-2-1-3-20(14-17)34-19-8-6-18(7-9-19)27-24(31)21-10-11-23(30)29(13-12-16-4-5-16)15-22(21)25(32)28-33/h1-3,6-9,14,16,21-22,33H,4-5,10-13,15H2,(H,27,31)(H,28,32)/t21-,22-/m0/s1
AUFSVKKSVLRLDW-VXKWHMMOSA-N
ONC(=O)[C@H]1CN(CCC2CC2)C(=O)CC[C@@H]1C(=O)NC1=CC=C(OC2=CC(Br)=CC=C2)C=C1
C25H28BrN3O5
ONC(=O)C1CN(CCC2CC2)C(=O)CCC1C(=O)NC1=CC=C(OC2=CC(Br)=CC=C2)C=C1
null
(3R,4S)-N4-[4-(3-bromophenoxy)phenyl]-1-(2-cyclopropylethyl)-N3-hydroxy-7-oxoazepane-3,4-dicarboxamide
null
null
null
InChI=1S/C12H21N/c1-2-12-6-8-3-9(7-12)5-10(4-8)11(12)13/h8-11H,2-7,13H2,1H3
AUFVLQZUNGOFQF-UHFFFAOYSA-N
CCC12CC3CC(C1)CC(C3)C2N
C12H21N
CCC12CC3CC(C1)CC(C3)C2N
1-ethyladamantan-2-amine
1-ethyladamantan-2-amine
{"intermediateNodes":["CHEMONTID:0002450"],"alternativeParents":["CHEMONTID:0004150"],"substituents":["Hydrocarbon derivative","Primary aliphatic amine","Aliphatic homopolycyclic compound"],"superclass":"CHEMONTID:0004707","subclass":"CHEMONTID:0002449","kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homo...
null
null
InChI=1S/C11H10F3N5/c12-11(13,14)10-15-3-1-9(17-10)19-4-2-8-7(6-19)5-16-18-8/h1,3,5H,2,4,6H2,(H,16,18)
AUGAJKSRDWUQKY-UHFFFAOYSA-N
FC(F)(F)C1=NC=CC(=N1)N1CCC2=NNC=C2C1
C11H10F3N5
null
null
4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C11H13N3O/c1-14-10(5-6-13-14)9-7-8(12)3-4-11(9)15-2/h3-7H,12H2,1-2H3
AUGBWRBSZJRTIY-UHFFFAOYSA-N
CN1C(=CC=N1)C2=C(C=CC(=C2)N)OC
C11H13N3O
CN1C(=CC=N1)C2=C(C=CC(=C2)N)OC
4-methoxy-3-(2-methylpyrazol-3-yl)aniline
4-methoxy-3-(1-methyl-1H-pyrazol-5-yl)aniline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004670","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"substituents":["Phenylpyrazole","Aminophenyl ether","Methoxyaniline","Ph...
{"de":1,"no":2,"rs":1,"tw":3,"in":1,"hn":1,"jp":4,"wo":5,"ep":7,"ca":3,"us":15}
null
InChI=1S/C18H23N2O3PS/c1-5-20-16-8-7-15(11-14(16)6-9-17(20)21)19-24(22,23-4)18-12(2)10-13(3)25-18/h7-8,10-11H,5-6,9H2,1-4H3,(H,19,22)
AUGCPQGUABVFKT-UHFFFAOYSA-N
CCN1C(=O)CCC2=CC(N[P](=O)(OC)C3=C(C)C=C(C)S3)=CC=C12
C18H23N2O3PS
null
null
6-{[(3,5-dimethylthiophen-2-yl)(methoxy)phosphoryl]amino}-1-ethyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C18H26FN3O3/c1-12-6-5-7-15(20-12)21-16(23)14-9-8-13(19)10-11-22(14)17(24)25-18(2,3)4/h5-7,13-14H,8-11H2,1-4H3,(H,20,21,23)/t13?,14-/m0/s1
AUGDEMULKHYCAV-KZUDCZAMSA-N
CC1=NC(=CC=C1)NC(=O)[C@@H]2CCC(CCN2C(=O)OC(C)(C)C)F
C18H26FN3O3
CC1=NC(=CC=C1)NC(=O)C2CCC(CCN2C(=O)OC(C)(C)C)F
tert-butyl (2S)-5-fluoro-2-[(6-methylpyridin-2-yl)carbamoyl]azepane-1-carboxylate
tert-butyl (2S)-5-fluoro-2-[(6-methylpyridin-2-yl)carbamoyl]azepane-1-carboxylate
null
null
null
InChI=1S/C13H15Cl2NO/c1-11-10-12(17)4-5-13(11)16(8-2-6-14)9-3-7-15/h2-7,10,17H,8-9H2,1H3
AUGGZJPLSCIJQL-UHFFFAOYSA-N
CC1=C(C=CC(O)=C1)N(CC=CCl)CC=CCl
C13H15Cl2NO
null
null
4-[bis(3-chloroprop-2-en-1-yl)amino]-3-methylphenol
null
null
null
InChI=1S/C26H26BrNO6/c1-31-21-12-10-19(24(27)25(21)33-3)16-23(29)28-14-13-17-9-11-20(22(15-17)32-2)34-26(30)18-7-5-4-6-8-18/h4-12,15H,13-14,16H2,1-3H3,(H,28,29)
AUGIZTQWIVJELE-UHFFFAOYSA-N
COC1=C(C(=C(C=C1)CC(=O)NCCC2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)OC)Br)OC
C26H26BrNO6
COC1=C(C(=C(C=C1)CC(=O)NCCC2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)OC)Br)OC
[4-[2-[[2-(2-bromo-3,4-dimethoxyphenyl)acetyl]amino]ethyl]-2-methoxyphenyl] benzoate
4-{2-[2-(2-bromo-3,4-dimethoxyphenyl)acetamido]ethyl}-2-methoxyphenyl benzoate
null
null
null
InChI=1S/C6H4Cl2.C5H5.Fe/c7-5-3-1-2-4-6(5)8;1-2-4-5-3-1;/h1-4H;1-5H;/q;-1;+2
AUGNWAJDRACHFH-UHFFFAOYSA-N
[CH-]1C=CC=C1.C1=CC=C(C(=C1)Cl)Cl.[Fe+2]
C11H9Cl2Fe
[CH-]1C=CC=C1.C1=CC=C(C(=C1)Cl)Cl.[Fe+2]
cyclopenta-1,3-diene;1,2-dichlorobenzene;iron(2+)
3,4-dichloro-1-ferraspiro[hexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]heptane-1,1'-pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4',6-pentaene-1,1-bis(ylium)-6'-uide
null
null
null
InChI=1S/C16H11Cl2N5O2/c1-22-14-12(15(24)23(2)16(22)25)11(9(6-19)13(20)21-14)8-5-7(17)3-4-10(8)18/h3-5H,1-2H3,(H2,20,21)
AUGQLMNHLALSNI-UHFFFAOYSA-N
CN1C2=C(C(=C(C(=N2)N)C#N)C3=C(C=CC(=C3)Cl)Cl)C(=O)N(C1=O)C
C16H11Cl2N5O2
CN1C2=C(C(=C(C(=N2)N)C#N)C3=C(C=CC(=C3)Cl)Cl)C(=O)N(C1=O)C
7-amino-5-(2,5-dichlorophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
7-amino-5-(2,5-dichlorophenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004417","CHEMONTID:0002564","CHEMONTID:0000291","CHEMONTID:0000283","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:000...
{"jp":2,"wo":2,"ep":1,"us":4}
null
InChI=1S/C32H38F3N3O3/c33-32(34,35)27-3-1-2-21-16-37(17-25(21)27)30(39)38-22-6-7-23(38)15-24(14-22)40-18-26-28(36-41-29(26)20-4-5-20)19-8-10-31(11-9-19)12-13-31/h1-3,19-20,22-24H,4-18H2
AUGRTJLTORZXNO-UHFFFAOYSA-N
FC(F)(F)C1=C2CN(CC2=CC=C1)C(=O)N1C2CCC1CC(C2)OCC1=C(ON=C1C1CCC2(CC2)CC1)C1CC1
C32H38F3N3O3
FC(F)(F)C1=C2CN(CC2=CC=C1)C(=O)N1C2CCC1CC(C2)OCC1=C(ON=C1C1CCC2(CC2)CC1)C1CC1
null
2-{3-[(5-cyclopropyl-3-{spiro[2.5]octan-6-yl}-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindole
null
null
null
InChI=1S/C31H35NO3/c1-30(2)17-18-31(3,4)27-21-24(12-15-26(27)30)29(34)35-19-16-22-10-13-25(14-11-22)32-28(33)20-23-8-6-5-7-9-23/h5-15,21H,16-20H2,1-4H3,(H,32,33)
AUGWNFPZCPPPQI-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(=O)OCCC1=CC=C(NC(=O)CC2=CC=CC=C2)C=C1
C31H35NO3
CC1(CCC(C2=C1C=CC(=C2)C(=O)OCCC3=CC=C(C=C3)NC(=O)CC4=CC=CC=C4)(C)C)C
2-[4-[(2-phenylacetyl)amino]phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
2-[4-(2-phenylacetamido)phenyl]ethyl 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0002363","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["2-naphthalenecarboxylic acid","Tetralin","Phenylacetamide","Anilide","N-aryl...
{"wo":1,"us":1}
null
InChI=1S/C21H24O4/c1-12-8-16-15(6-7-18(22)17(16)9-13(12)2)14-10-19(23-3)21(25-5)20(11-14)24-4/h8-11,15H,6-7H2,1-5H3
AUHBISVKELVFSE-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)C1CCC(=O)C2=CC(C)=C(C)C=C12
C21H24O4
null
null
6,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-one
null
null
null
InChI=1S/C6H5FN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
AUHFWLUBEJKXLN-UHFFFAOYSA-N
CC1=C(C(=NC=C1)F)[N+](=O)[O-]
C6H5FN2O2
CC1=C(C(=NC=C1)F)[N+](=O)[O-]
2-fluoro-4-methyl-3-nitropyridine
2-fluoro-4-methyl-3-nitropyridine
{"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0004532","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0004612","...
{"de":1,"ep":5,"jp":1,"us":6,"wo":3}
null
InChI=1S/C15H12FNO.BrH/c1-2-11-4-3-5-14-13-8-10(16)6-7-12(13)15(18)9-17(11)14;/h3-9H,2H2,1H3;1H
AUHHZBLCIYQDBQ-UHFFFAOYSA-N
[Br-].CCC1=CC=CC2=C3C=C(F)C=CC3=C(O)C=[N+]12
C15H13BrFNO
CCC1=CC=CC2=[N+]1C=C(C3=C2C=C(C=C3)F)O.[Br-]
4-ethyl-10-fluorobenzo[a]quinolizin-5-ium-7-ol;bromide
4-ethyl-10-fluoro-7-hydroxy-5λ⁵-pyrido[2,1-a]isoquinolin-5-ylium bromide
{"alternativeparents":["CHEMONTID:0004151","CHEMONTID:0001764","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003930","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002566","directp...
null
null
InChI=1S/C30H37N5O5/c1-6-20-9-7-8-10-21(20)11-15-40-29-33-25-23(22(19(2)3)24(32-25)26-31-12-16-39-26)27(36)35(29)30(4,5)28(37)34-13-17-38-18-14-34/h7-10,12,16,19,32H,6,11,13-15,17-18H2,1-5H3
AUHQFERCTYVSHB-UHFFFAOYSA-N
CCC1=C(CCOC2=NC3=C(C(C(C)C)=C(N3)C3=NC=CO3)C(=O)N2C(C)(C)C(=O)N2CCOCC2)C=CC=C1
C30H37N5O5
null
null
2-[2-(2-ethylphenyl)ethoxy]-3-[2-methyl-1-(morpholin-4-yl)-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-5-(propan-2-yl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C12H10N4O/c17-11-2-1-8-3-9(6-15-12(8)16-11)10-4-13-7-14-5-10/h3-7H,1-2H2,(H,15,16,17)
AUHSZGWCPVZORM-UHFFFAOYSA-N
O=C1CCC2=CC(=CNC2=N1)C1=CN=CN=C1
C12H10N4O
null
null
6-(pyrimidin-5-yl)-2,3,4,8-tetrahydro-1,8-naphthyridin-2-one
null
null
null
InChI=1S/C17H26F3NOSi/c1-13-8-9-14(12-15(13)22-2)16(17(18,19)20,23(3,4)5)21-10-6-7-11-21/h8-9,12H,6-7,10-11H2,1-5H3
AUHXOSHJBVXRKN-UHFFFAOYSA-N
COC1=C(C)C=CC(=C1)C(N1CCCC1)(C(F)(F)F)[Si](C)(C)C
C17H26F3NOSi
COC1=C(C)C=CC(=C1)C(N1CCCC1)(C(F)(F)F)[Si](C)(C)C
null
1-[2,2,2-trifluoro-1-(3-methoxy-4-methylphenyl)-1-(trimethylsilyl)ethyl]pyrrolidine
null
null
null
InChI=1S/C32H27Cl2N5O4/c1-4-21-12-14-22(15-13-21)19-43-35-31(24-8-5-6-11-29(24)41-3)23-16-17-30(27(34)18-23)42-20-25-26(33)9-7-10-28(25)39-32(40)38(2)36-37-39/h4-18H,1,19-20H2,2-3H3
AUHXYIJCFULRJD-UHFFFAOYSA-N
COC1=C(C=CC=C1)C(=NOCC1=CC=C(C=C)C=C1)C1=CC(Cl)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C32H27Cl2N5O4
null
null
1-(3-chloro-2-{[2-chloro-4-({[(4-ethenylphenyl)methoxy]imino}(2-methoxyphenyl)methyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H5FIN5O3S/c13-9-2-1-8(10(17-9)7-5-23-18-11(7)14)22-12-15-3-6(4-16-12)19(20)21/h1-5H
AUHYQZLLQUBDLS-UHFFFAOYSA-N
FC1=NC(C2=CSN=C2I)=C(OC2=NC=C(C=N2)[N](=O)=O)C=C1
C12H5FIN5O3S
null
null
2-{[6-fluoro-2-(3-iodo-1,2-thiazol-4-yl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C15H9IN4O2/c1-3-11-4-5-12(22-15-17-6-10(16)7-18-15)13(20-11)14-19-9(2)8-21-14/h1,4-8H,2H3
AUIDUGPEOOUYAF-UHFFFAOYSA-N
CC1=COC(=N1)C1=C(OC2=NC=C(I)C=N2)C=CC(=N1)C#C
C15H9IN4O2
null
null
2-{[6-ethynyl-2-(4-methyl-1,3-oxazol-2-yl)pyridin-3-yl]oxy}-5-iodopyrimidine
null
null
null
InChI=1S/C11H7F3N6O2/c12-11(13,14)10-18-9(20-22-10)8-16-4-6(17-8)7-2-1-5(3-15)19-21-7/h4,7H,1-2H2,(H,16,17)
AUIIBGZHIDHADG-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NC=C(N1)C1CCC(=NO1)C#N
C11H7F3N6O2
null
null
6-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-imidazol-5-yl}-5,6-dihydro-4H-1,2-oxazine-3-carbonitrile
null
null
null
InChI=1S/C17H17FN2O/c1-17(2,18)16-19-15(21)13-10-6-7-11-14(13)20(16)12-8-4-3-5-9-12/h3-11,16H,1-2H3,(H,19,21)/t16-/m1/s1
AUIITSQSHZPEDR-MRXNPFEDSA-N
CC(C)([C@@H]1NC(=O)C2=CC=CC=C2N1C3=CC=CC=C3)F
C17H17FN2O
CC(C)(C1NC(=O)C2=CC=CC=C2N1C3=CC=CC=C3)F
(2R)-2-(2-fluoropropan-2-yl)-1-phenyl-2,3-dihydroquinazolin-4-one
(2R)-2-(2-fluoropropan-2-yl)-1-phenyl-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C15H11Cl2FN4O5/c1-7(26-14-11(17)12(19)10(16)13(18)21-14)15(23)27-20-6-8-3-2-4-9(5-8)22(24)25/h2-7H,1H3,(H2,19,21)
AUIIZRGMFOXMMG-UHFFFAOYSA-N
CC(OC1=C(Cl)C(N)=C(Cl)C(F)=N1)C(=O)ON=CC1=CC(=CC=C1)[N](=O)=O
C15H11Cl2FN4O5
null
null
[(3-nitrophenyl)methylidene]amino 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoate
null
null
null
InChI=1S/C21H17F5N6O3/c1-10-8-13(17-16(23)19(34-3)32(28-17)21(24,25)26)11(2)15(22)18(10)35-9-12-6-4-5-7-14(12)31-20(33)27-29-30-31/h4-8H,9H2,1-3H3,(H,27,30,33)
AUIJYDFWKNEDIB-UHFFFAOYSA-N
COC1=C(F)C(=NN1C(F)(F)F)C1=C(C)C(F)=C(OCC2=C(C=CC=C2)N2N=NNC2=O)C(C)=C1
C21H17F5N6O3
null
null
1-[2-({2-fluoro-4-[4-fluoro-5-methoxy-1-(trifluoromethyl)-1H-pyrazol-3-yl]-3,6-dimethylphenoxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H13BrO3/c1-15-10-6-4-5-8-12(10)11(16-2)7-9(14)13(8)17-3/h4-7H,1-3H3
AUILEPZSHAIIKS-UHFFFAOYSA-N
COC1=CC=CC2=C1C(OC)=CC(Br)=C2OC
C13H13BrO3
COC1=CC=CC2=C1C(=CC(=C2OC)Br)OC
2-bromo-1,4,5-trimethoxynaphthalene
2-bromo-1,4,5-trimethoxynaphthalene
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Naphthalene","Phenol ether","Aniso...
{"fi":1,"gb":2,"se":2,"us":3}
null
InChI=1S/C16H18OS/c1-18-13-12-16(17,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3
AUIMQSIQANUQSG-UHFFFAOYSA-N
CSCCC(O)(C1=CC=CC=C1)C1=CC=CC=C1
C16H18OS
null
null
3-(methylsulfanyl)-1,1-diphenylpropan-1-ol
null
{"de":1,"gb":1}
null
InChI=1S/C29H22FN7OS/c1-18-16-27(32-21-13-10-20(11-14-21)25(38)15-12-19-6-2-3-7-22(19)30)37-28(31-18)35-29(36-37)39-17-26-33-23-8-4-5-9-24(23)34-26/h2-16,32H,17H2,1H3,(H,33,34)/b15-12+
AUIQNGFBVDLYLN-NTCAYCPXSA-N
CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)C(=O)/C=C/C4=CC=CC=C4F)SCC5=NC6=CC=CC=C6N5
C29H22FN7OS
Cc1cc(Nc2ccc(C(=O)/C=C/c3ccccc3F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(2-fluorophenyl)prop-2-en-1-one
(2E)-1-{4-[(2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}-3-(2-fluorophenyl)prop-2-en-1-one
null
null
null
InChI=1S/C12H16O4/c1-3-5-6-9-8-12(7-4-2,10(13)14)11(15)16-9/h4,8H,2-3,5-7H2,1H3,(H,13,14)
AUIRDBOVCFQHJC-UHFFFAOYSA-N
CCCCC1=CC(CC=C)(C(O)=O)C(=O)O1
C12H16O4
null
null
5-butyl-2-oxo-3-(prop-2-en-1-yl)-2,3-dihydrofuran-3-carboxylic acid
null
null
null
InChI=1S/C60H46F2N2/c61-45-25-17-39(18-26-45)41-22-30-50-53(35-41)59(63-55-15-7-13-47(55)51-33-43(23-31-57(51)63)37-9-3-1-4-10-37)49-29-21-42(40-19-27-46(62)28-20-40)36-54(49)60(50)64-56-16-8-14-48(56)52-34-44(24-32-58(52)64)38-11-5-2-6-12-38/h1-6,9-12,17-36,47-48,55-56H,7-8,13-16H2
AUISLQKRAVHNOA-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=CC2=C(C=C1)C(N1C3CCCC3C3=CC(=CC=C13)C1=CC=CC=C1)=C1C=C(C=CC1=C2N1C2CCCC2C2=CC(=CC=C12)C1=CC=CC=C1)C1=CC=C(F)C=C1
C60H46F2N2
FC1=CC=C(C=C1)C1=CC2=C(C=C1)C(N1C3CCCC3C3=CC(=CC=C13)C1=CC=CC=C1)=C1C=C(C=CC1=C2N1C2CCCC2C2=CC(=CC=C12)C1=CC=CC=C1)C1=CC=C(F)C=C1
null
4-[2,6-bis(4-fluorophenyl)-10-{7-phenyl-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indol-4-yl}anthracen-9-yl]-7-phenyl-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indole
null
null
null
InChI=1S/C24H20F3N9O2S/c1-2-8-33-39(37,38)20-10-17(16-3-5-18(6-4-16)36-15-28-14-32-36)11-29-22(20)23-30-12-19(13-31-23)35-9-7-21(34-35)24(25,26)27/h3-7,9-15,33H,2,8H2,1H3
AUISNDHSTSYUTQ-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(C=C1)N1C=NC=N1)C1=NC=C(C=N1)N1C=CC(=N1)C(F)(F)F
C24H20F3N9O2S
null
null
N-propyl-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-{5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}pyridine-3-sulfonamide
null
null
null
InChI=1S/C39H48F2N6O5S/c40-29-17-25(42-31-2-4-35(48)45-37(31)49)1-3-33(29)47-13-9-39(10-14-47)20-26(21-39)46-11-5-24(6-12-46)22-52-27-18-30(41)36-32(19-27)43-34(44-38(36)50)23-53-28-7-15-51-16-8-28/h1,3,17-19,24,26,28,31,42H,2,4-16,20-23H2,(H,43,44,50)(H,45,48,49)
AUISRQNNQFQKMR-UHFFFAOYSA-N
C1CC(=O)NC(=O)C1NC2=CC(=C(C=C2)N3CCC4(CC3)CC(C4)N5CCC(CC5)COC6=CC7=C(C(=C6)F)C(=O)NC(=N7)CSC8CCOCC8)F
C39H48F2N6O5S
C1CC(=O)NC(=O)C1NC2=CC(=C(C=C2)N3CCC4(CC3)CC(C4)N5CCC(CC5)COC6=CC7=C(C(=C6)F)C(=O)NC(=N7)CSC8CCOCC8)F
3-[3-fluoro-4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]anilino]piperidine-2,6-dione
3-{[3-fluoro-4-(2-{4-[({5-fluoro-2-[(oxan-4-ylsulfanyl)methyl]-4-oxo-1,4-dihydroquinazolin-7-yl}oxy)methyl]piperidin-1-yl}-7-azaspiro[3.5]nonan-7-yl)phenyl]amino}piperidine-2,6-dione
null
null
null
InChI=1S/C24H35FN2O2.C2H2O4/c25-20-9-10-21-19(15-20)11-14-27(23(21)18-7-3-1-4-8-18)22(28)16-26-17-24(29)12-5-2-6-13-24;3-1(4)2(5)6/h9-10,15,18,23,26,29H,1-8,11-14,16-17H2;(H,3,4)(H,5,6)
AUITUDCDZIUCPO-UHFFFAOYSA-N
OC(=O)C(O)=O.OC1(CNCC(=O)N2CCC3=CC(F)=CC=C3C2C2CCCCC2)CCCCC1
C26H37FN2O6
null
null
1-(1-cyclohexyl-6-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-{[(1-hydroxycyclohexyl)methyl]amino}ethan-1-one; oxalic acid
null
null
null
InChI=1S/C22H21F3N6O3S/c1-4-6-13-9-10-26-15(11-13)18-19(22(23,24)25)35-20(27-18)34-12-14-16(7-5-8-17(14)33-3)31-21(32)30(2)28-29-31/h5,7-11H,4,6,12H2,1-3H3
AUIXNEAGEYGNOB-UHFFFAOYSA-N
CCCC1=CC=NC(=C1)C1=C(SC(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)=N1)C(F)(F)F
C22H21F3N6O3S
null
null
1-[3-methoxy-2-({[4-(4-propylpyridin-2-yl)-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H10F3N7O2/c1-23-9(7-18)6-8(20-23)4-5-24-11(25)3-2-10(21-24)12-19-13(26-22-12)14(15,16)17/h2-3,6H,4-5H2,1H3
AUIYIUAEGWFKKI-UHFFFAOYSA-N
CN1N=C(CCN2N=C(C=CC2=O)C2=NOC(=N2)C(F)(F)F)C=C1C#N
C14H10F3N7O2
null
null
1-methyl-3-(2-{6-oxo-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,6-dihydropyridazin-1-yl}ethyl)-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C71H106N16O18/c1-9-40(6)58(70(103)87-30-18-25-53(87)67(100)79-46(71(104)105)26-27-54(72)89)84-65(98)50(35-55(73)90)81-62(95)47(31-38(2)3)78-57(92)37-75-56(91)36-76-66(99)52-24-17-29-86(52)69(102)51(34-44-21-14-11-15-22-44)83-63(96)48(32-39(4)5)82-68(101)59(42(8)88)85-64(97)49(33-43-19-12-10-13-20-43)80-60(93)4...
AUJAGAJCWXEHIR-GHUYDUOOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(O)=O
C71H106N16O18
null
null
(2S)-4-carbamoyl-2-{[(2S)-1-[(2S,3S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-3-hydroxy-2-[(2S)-3-phenyl-2-[(2S)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]propanamido]butanamido]-4-methylpentanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-4-methylpentanamido]p...
null
null
null
InChI=1S/C12H8F19N/c1-32-3-2-4(13,14)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h32H,2-3H2,1H3
AUJBFBZTHXOIIN-UHFFFAOYSA-N
CNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
C12H8F19N
CNCCC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-N-methyl-9-(trifluoromethyl)decan-1-amine
[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl](methyl)amine
{"alternativeParents":["CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002228","intermediateNodes":["CHEMONTID:0002451"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002449","substituents":["Secondary aliphatic amine","Hy...
{"us":1}
null
InChI=1S/C24H31N3O4/c1-15-6-8-19(9-7-15)20-10-21-23(25-11-20)31-22(13-26(5)18(4)29)16(2)12-27(24(21)30)17(3)14-28/h6-11,16-17,22,28H,12-14H2,1-5H3/t16-,17+,22+/m1/s1
AUJCMPLCUJFKAI-JLHGSKIFSA-N
C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)C)[C@@H](C)CO
C24H31N3O4
CC1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)OC1CN(C)C(=O)C)C(C)CO
N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
N-{[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-2H,3H,4H,5H,6H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl}-N-methylacetamide
null
null
null
InChI=1S/C28H28Cl3NO5/c29-28(30,31)27(32)37-26-25(35-18-22-14-8-3-9-15-22)24(34-17-21-12-6-2-7-13-21)23(36-26)19-33-16-20-10-4-1-5-11-20/h1-15,23-26,32H,16-19H2/t23-,24-,25+,26?/m0/s1
AUJCRDYIYKUEDD-FVNVNRQCSA-N
ClC(Cl)(Cl)C(=N)OC1O[C@@H](COCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C28H28Cl3NO5
null
null
(3R,4S,5S)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl 2,2,2-trichloroethanimidate
null
null
null
InChI=1S/C9H17N2O4PS/c1-6(16(13,14)15)10-9(17)8-4-3-5-11(8)7(2)12/h6,8H,3-5H2,1-2H3,(H,10,17)(H2,13,14,15)
AUJIPLZQTRMUFY-UHFFFAOYSA-N
CC(NC(=S)C1CCCN1C(C)=O)[P](O)(O)=O
C9H17N2O4PS
null
null
{1-[(1-acetylpyrrolidin-2-yl)methanethioamido]ethyl}phosphonic acid
null
null
null
InChI=1S/C24H26ClF4N3O5S/c1-4-6-17(21(34)30-13-7-12(8-13)22(35)37-5-2)38-18-10-16(15(26)9-14(18)25)32-20(33)11-19(24(27,28)29)31(3)23(32)36/h9-13,17H,4-8H2,1-3H3,(H,30,34)
AUJKUKRJQRJXBB-UHFFFAOYSA-N
CCCC(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C(=O)NC1CC(C1)C(=O)OCC
C24H26ClF4N3O5S
null
null
ethyl 3-[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)pentanamido]cyclobutane-1-carboxylate
null
null
null
InChI=1S/C31H27N3O4S/c1-18-8-6-7-11-24(18)25-16-32-27(31(37)34(25)17-22-14-19(2)33-38-22)29(36)26-28(35)20-12-13-21(15-20)30(26)39-23-9-4-3-5-10-23/h3-11,14,16,20-21H,12-13,15,17H2,1-2H3
AUJMIRNHHWUKNB-UHFFFAOYSA-N
CC1=NOC(CN2C(=O)C(=NC=C2C2=C(C)C=CC=C2)C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)=C1
C31H27N3O4S
null
null
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylphenyl)-3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C14H14O3/c1-16-12-5-3-2-4-10(12)14-11(15)8-9-6-7-13(14)17-9/h2-7,9,13-14H,8H2,1H3/t9-,13+,14+/m0/s1
AUJMMKMAAVSMDO-ZQWJIHNYSA-N
[H][C@]12CC(=O)[C@@H](C3=C(OC)C=CC=C3)[C@]([H])(O1)C=C2
C14H14O3
[H]C12CC(=O)C(C3=C(OC)C=CC=C3)C([H])(O1)C=C2
null
(1R,2S,5R)-2-(2-methoxyphenyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
null
null
null
InChI=1S/C52H79N15O13/c1-9-28(7)40(54)49(76)67-43(29(8)10-2)51(78)63-36(19-38(53)69)47(74)65-41(26(3)4)50(77)57-22-39(70)60-34(17-31-20-55-24-58-31)45(72)64-37(23-68)48(75)61-33(16-30-14-12-11-13-15-30)44(71)62-35(18-32-21-56-25-59-32)46(73)66-42(27(5)6)52(79)80/h11-15,20-21,24-29,33-37,40-43,68H,9-10,16-19,22-23,54H2,...
AUJOJPRERUHVJG-GIEBBPNVSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(O)=O
C52H79N15O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-3-methylbutanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C21H23F3N4O/c1-29-16-5-6-18-17(13-16)15(14-25-18)7-8-27-9-11-28(12-10-27)20-4-2-3-19(26-20)21(22,23)24/h2-6,13-14,25H,7-12H2,1H3
AUJRCQJUAFWAMF-UHFFFAOYSA-N
COC1=CC2=C(C=C1)NC=C2CCN3CCN(CC3)C4=CC=CC(=N4)C(F)(F)F
C21H23F3N4O
COC1=CC2=C(C=C1)NC=C2CCN3CCN(CC3)C4=CC=CC(=N4)C(F)(F)F
5-methoxy-3-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1H-indole
5-methoxy-3-(2-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethyl)-1H-indole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000183","CHEMONTID:0003359","CHEMONTID:0004196","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:000...
{"de":1,"fi":2,"ep":1,"ca":1,"us":1}
null
InChI=1S/C9H13F2N5O4/c1-2-20-4-3-12-7(17)9(10,11)5-15-6-13-8(14-15)16(18)19/h6H,2-5H2,1H3,(H,12,17)
AUJRVUYBIJXOIF-UHFFFAOYSA-N
CCOCCNC(=O)C(CN1C=NC(=N1)[N+](=O)[O-])(F)F
C9H13F2N5O4
CCOCCNC(=O)C(CN1C=NC(=N1)[N+](=O)[O-])(F)F
N-(2-ethoxyethyl)-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
N-(2-ethoxyethyl)-2,2-difluoro-3-(3-nitro-1H-1,2,4-triazol-1-yl)propanamide
{"alternativeParents":["CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
{"ep":2,"us":1}
null
InChI=1S/C19H26F2N2O.2BrH/c1-23-7-6-19-5-3-2-4-13(19)16(23)9-12-8-15(22-11-18(20)21)17(24)10-14(12)19;;/h8,10,13,16,18,22,24H,2-7,9,11H2,1H3;2*1H/t13-,16+,19+;;/m1../s1
AUJSWDYUYURJCA-PXNARXPVSA-N
[H][C@]12CC3=CC(NCC(F)F)=C(O)C=C3[C@@]3(CCCC[C@]13[H])CCN2C.Br.Br
C19H28Br2F2N2O
null
null
(1S,9S,10S)-5-[(2,2-difluoroethyl)amino]-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-ol dihydrobromide
null
null
null
InChI=1S/C14H5BrF3N5O2/c15-9-6-24-23-11(9)12-10(2-1-8(3-19)22-12)25-13-20-4-7(5-21-13)14(16,17)18/h1-2,4-6H
AUJVDIXQANZFCC-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=C(C=C2)C#N)C2=NOC=C2Br)N=C1
C14H5BrF3N5O2
FC(F)(F)C1=CN=C(OC2=C(N=C(C=C2)C#N)C2=NOC=C2Br)N=C1
null
6-(4-bromo-1,2-oxazol-3-yl)-5-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}pyridine-2-carbonitrile
null
null
null
InChI=1S/C16H16N2O.ClH/c1-2-11-19-13-9-7-12(8-10-13)16-17-14-5-3-4-6-15(14)18-16;/h3-10H,2,11H2,1H3,(H,17,18);1H
AUJVFEQERITSJI-UHFFFAOYSA-N
Cl.CCCOC1=CC=C(C=C1)C1=NC2=CC=CC=C2N1
C16H17ClN2O
null
null
2-(4-propoxyphenyl)-1H-1,3-benzodiazole hydrochloride
null
null
null
InChI=1S/C19H14BrClN2O4S/c1-26-15-9-11(20)7-10(16(15)27-2)8-14-17(24)22-19(28)23(18(14)25)13-5-3-12(21)4-6-13/h3-9H,1-2H3,(H,22,24,28)
AUJYWRXNNLDXKB-UHFFFAOYSA-N
COC1=CC(Br)=CC(C=C2C(=O)NC(=S)N(C2=O)C2=CC=C(Cl)C=C2)=C1OC
C19H14BrClN2O4S
COC1=C(C(=CC(=C1)Br)C=C2C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)Cl)OC
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0001122","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001098","CHEMONTID:0001099","CHEMONTID:0001029","CHEMONTID:0001030","CHEMONTID:0002389","CHEMONTID:0001209","CHEMONTID:0004139","CHEMONTID:0000265","CHEMONTID:0004150","CHEMONTID:000027...
null
null
InChI=1S/C17H14N8O3S/c1-29-17-19-20-22-24(17)14-6-8-16(9-7-14)28-11-12-10-23(21-18-12)13-2-4-15(5-3-13)25(26)27/h2-10H,11H2,1H3
AUJYYEKDDQRFRM-UHFFFAOYSA-N
CSC1=NN=NN1C1=CC=C(OCC2=CN(N=N2)C2=CC=C(C=C2)[N](=O)=O)C=C1
C17H14N8O3S
null
null
5-(methylsulfanyl)-1-(4-{[1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole
null
null
null
InChI=1S/C16H14N2O2/c1-11-14-5-3-4-6-15(14)17-16(19)18(11)12-7-9-13(20-2)10-8-12/h3-10H,1H2,2H3,(H,17,19)
AUJZIWOBHBRHRV-UHFFFAOYSA-N
COC1=CC=C(C=C1)N2C(=C)C3=CC=CC=C3NC2=O
C16H14N2O2
C=C1c2ccccc2NC(=O)N1c1ccc(OC)cc1
3-(4-methoxyphenyl)-4-methylidene-1H-quinazolin-2-one
3-(4-methoxyphenyl)-4-methylidene-1,2,3,4-tetrahydroquinazolin-2-one
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000485","...
null
null
InChI=1S/C27H29ClF2N4O4S2/c1-27(2,3)38-26(37)15-4-5-16(13-31-23(35)20-6-7-22(28)39-20)19(10-15)32-24(36)25-33-18-8-9-34(14-21(18)40-25)17(11-29)12-30/h4-7,10,17H,8-9,11-14H2,1-3H3,(H,31,35)(H,32,36)
AUKAIBUXLHAMFB-UHFFFAOYSA-N
CC(C)(C)OC(=O)C1=CC(NC(=O)C2=NC3=C(CN(CC3)C(CF)CF)S2)=C(CNC(=O)C2=CC=C(Cl)S2)C=C1
C27H29ClF2N4O4S2
CC(C)(C)OC(=O)C1=CC(NC(=O)C2=NC3=C(CN(CC3)C(CF)CF)S2)=C(CNC(=O)C2=CC=C(Cl)S2)C=C1
tert-butyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[[5-(1,3-difluoropropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]amino]benzoate
tert-butyl 4-{[(5-chlorothiophen-2-yl)formamido]methyl}-3-[5-(1,3-difluoropropan-2-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido]benzoate
null
null
null
InChI=1S/C25H21NO3S/c1-17-8-11-21(12-9-17)30(27,28)24-16-26-22-13-10-20(29-2)14-19(22)15-23(26)25(24)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3
AUKCDILBMPUVQT-UHFFFAOYSA-N
COC1=CC=C2N3C=C(C(=C3CC2=C1)C1=CC=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C25H21NO3S
null
null
7-methoxy-2-(4-methylbenzenesulfonyl)-1-phenyl-9H-benzo[b]pyrrolizine
null
null
null
InChI=1S/C45H27N3O2/c1-2-4-38-32(3-1)13-14-34-21-33(15-16-39(34)38)30-9-5-28(6-10-30)29-7-11-31(12-8-29)37-22-40(42-24-35-17-19-46-26-44(35)49-42)48-41(23-37)43-25-36-18-20-47-27-45(36)50-43/h1-27H
AUKDYPCPCWHODU-UHFFFAOYSA-N
O1C(=CC2=CC=NC=C12)C1=CC(=CC(=N1)C1=CC2=CC=NC=C2O1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC2=CC=C3C=CC=CC3=C2C=C1
C45H27N3O2
O1C(=CC2=CC=NC=C12)C1=CC(=CC(=N1)C1=CC2=CC=NC=C2O1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC2=CC=C3C=CC=CC3=C2C=C1
null
2,6-bis({furo[2,3-c]pyridin-2-yl})-4-[4'-(phenanthren-2-yl)-[1,1'-biphenyl]-4-yl]pyridine
null
null
null
InChI=1S/C16H17ClO6/c1-10(2)7-15(18)22-11-5-6-12(17)13(8-11)23-14(9-20-3)16(19)21-4/h5-6,8-9H,1,7H2,2-4H3
AUKHPXDQKVDZAX-UHFFFAOYSA-N
COC=C(OC1=C(Cl)C=CC(OC(=O)CC(C)=C)=C1)C(=O)OC
C16H17ClO6
null
null
4-chloro-3-[(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy]phenyl 3-methylbut-3-enoate
null
null
null
InChI=1S/C24H29N7O2S/c1-7-17-10-9-11-20(31-24(32)30(6)27-28-31)19(17)14-33-22-15(3)12-18(13-25-22)21-16(4)23(34-8-2)29(5)26-21/h9-13H,7-8,14H2,1-6H3
AUKITXDNJKEEEH-UHFFFAOYSA-N
CCSC1=C(C)C(=NN1C)C1=CC(C)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)N=C1
C24H29N7O2S
null
null
1-{3-ethyl-2-[({5-[5-(ethylsulfanyl)-1,4-dimethyl-1H-pyrazol-3-yl]-3-methylpyridin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H21FN4O5S2/c1-25(16-5-3-7-18(13-16)33(28,29)26-8-10-30-11-9-26)21(27)24-20-23-14-19(32-20)31-17-6-2-4-15(22)12-17/h2-7,12-14H,8-11H2,1H3,(H,23,24,27)
AUKKLTMNFKIGJC-UHFFFAOYSA-N
CN(C(=O)NC1=NC=C(OC2=CC(F)=CC=C2)S1)C1=CC=CC(=C1)[S](=O)(=O)N1CCOCC1
C21H21FN4O5S2
CN(C(=O)NC1=NC=C(OC2=CC(F)=CC=C2)S1)C1=CC=CC(=C1)S(=O)(=O)N1CCOCC1
null
3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-[3-(morpholine-4-sulfonyl)phenyl]urea
null
null
null
InChI=1S/C26H35F3N6O3/c1-6-38-23-11-20(10-22(32-23)26(27,28)29)35-16-34(25(3,4)5)15-33(24(35)36)13-19-9-17(2)21(12-30-19)31-18-7-8-37-14-18/h9-12,18,31H,6-8,13-16H2,1-5H3
AUKKZHPYYPRRJW-UHFFFAOYSA-N
CCOC1=NC(=CC(=C1)N1CN(CN(CC2=CC(C)=C(NC3CCOC3)C=N2)C1=O)C(C)(C)C)C(F)(F)F
C26H35F3N6O3
CCOC1=NC(=CC(=C1)N1CN(CN(CC2=CC(C)=C(NC3CCOC3)C=N2)C1=O)C(C)(C)C)C(F)(F)F
null
5-tert-butyl-1-[2-ethoxy-6-(trifluoromethyl)pyridin-4-yl]-3-({4-methyl-5-[(oxolan-3-yl)amino]pyridin-2-yl}methyl)-1,3,5-triazinan-2-one
null
null
null
InChI=1S/C23H23N3O3S/c24-13-17-3-1-2-4-18(17)14-30(28,29)25-19-8-9-21-16(11-19)7-10-23(27)26(21)22-12-20(22)15-5-6-15/h1-4,8-9,11,15,20,22,25H,5-7,10,12,14H2
AUKNBQMGPBONFI-UHFFFAOYSA-N
O=C1CCC2=CC(N[S](=O)(=O)CC3=C(C=CC=C3)C#N)=CC=C2N1C1CC1C1CC1
C23H23N3O3S
null
null
N-(1-{[1,1'-bi(cyclopropane)]-2-yl}-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2-cyanophenyl)methanesulfonamide
null
null
null
InChI=1S/C13H13ClN4O4S/c1-2-17-10(15)4-9(16-17)12-8(14)3-7(5-19)13(23)18(12)22-6-11(20)21/h3-5H,2,6,15H2,1H3,(H,20,21)
AUKOEBULFQJWQZ-UHFFFAOYSA-N
CCN1N=C(C=C1N)C1=C(Cl)C=C(C=O)C(=S)N1OCC(O)=O
C13H13ClN4O4S
null
null
2-{[6-(5-amino-1-ethyl-1H-pyrazol-3-yl)-5-chloro-3-formyl-2-sulfanylidene-1,2-dihydropyridin-1-yl]oxy}acetic acid
null
null
null
InChI=1S/C25H33N9O2.ClH/c1-3-32-16-28-31-24(32)20-7-4-8-21(29-20)34-15-19-18(25(34)35)14-22(33-11-5-6-17(33)2)30-23(19)27-10-13-36-12-9-26;/h4,7-8,14,16-17H,3,5-6,9-13,15,26H2,1-2H3,(H,27,30);1H/t17-;/m1./s1
AUKRWSKSQOWPBQ-UNTBIKODSA-N
Cl.CCN1C=NN=C1C1=NC(=CC=C1)N1CC2=C(NCCOCCN)N=C(C=C2C1=O)N1CCC[C@H]1C
C25H34ClN9O2
null
null
4-{[2-(2-aminoethoxy)ethyl]amino}-2-[6-(4-ethyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1H,2H,3H-pyrrolo[3,4-c]pyridin-1-one hydrochloride
null
null
null
InChI=1S/3C4H12N2O.3ClHO4.Co/c3*1-6(2,7)4-3-5;3*2-1(3,4)5;/h3*3-5H2,1-2H3;3*(H,2,3,4,5);/q;;;;;;+3/p-3
AUKVXBUGVIDPLD-UHFFFAOYSA-K
C[N]1(C)=[O][Co+3]234([NH2]CC1)[NH2]CC[N](C)(C)=[O]2.C[N](C)(CC[NH2]3)=[O]4.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O
C12H36Cl3CoN6O15
null
null
null
null
null
null
InChI=1S/C22H18ClNO3/c1-11-14(9-18(27-11)12-4-7-17(23)13(8-12)10-24)19-20(25)15-5-6-16(21(19)26)22(15,2)3/h4-9,15-16,25H,1-3H3
AUKWJOASMIDUHX-UHFFFAOYSA-N
CC1=C(C=C(O1)C1=CC(C#N)=C(Cl)C=C1)C1=C(O)C2C=CC(C1=O)C2(C)C
C22H18ClNO3
CC1=C(C=C(O1)C1=CC(C#N)=C(Cl)C=C1)C1=C(O)C2C=CC(C1=O)C2(C)C
null
2-chloro-5-(4-{2-hydroxy-8,8-dimethyl-4-oxobicyclo[3.2.1]octa-2,6-dien-3-yl}-5-methylfuran-2-yl)benzonitrile
null
null
null
InChI=1S/C11H10F2O3/c1-6(11(15)16)4-10(14)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,15,16)
AULAEUGQEJLYAQ-UHFFFAOYSA-N
CC(CC(=O)C1=CC(=C(C=C1)F)F)C(=O)O
C11H10F2O3
CC(CC(=O)C1=CC(=C(C=C1)F)F)C(=O)O
4-(3,4-difluorophenyl)-2-methyl-4-oxobutanoic acid
4-(3,4-difluorophenyl)-2-methyl-4-oxobutanoic acid
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0001115","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118",...
{"ca":3,"cn":1,"ep":3,"jp":3,"us":5,"wo":3}
null