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/C23H15F12N3O4S/c1-2-43(39,40)16-6-13(12-5-14(10-36-8-12)20(26,27)28)9-38-18(16)42-17-7-15(3-4-37-17)41-11-19(24,25)21(29,30)22(31,32)23(33,34)35/h3-10H,2,11H2,1H3
AUTGUWRCKMRNER-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(OC2=CC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=N2)N=CC(=C1)C1=CN=CC(=C1)C(F)(F)F
C23H15F12N3O4S
CCS(=O)(=O)C1=C(OC2=CC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=N2)N=CC(=C1)C1=CN=CC(=C1)C(F)(F)F
null
5-(ethanesulfonyl)-6-({4-[(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxy]pyridin-2-yl}oxy)-5'-(trifluoromethyl)-3,3'-bipyridine
null
null
null
InChI=1S/C43H53ClFN5O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-34(51)56-31-21-18-29(19-22-31)25-35(52)57-40-36-38(50-28(3)26-48(6-2)43(55)39(40)50)37(41(53)46-4)47-49(42(36)54)27-30-20-23-33(45)32(44)24-30/h18-24,28H,5-17,25-27H2,1-4H3,(H,46,53)/t28-/m1/s1
AUTIHQGORNIDFG-MUUNZHRXSA-N
CCCCCCCCCCCCCC(=O)OC1=CC=C(CC(=O)OC2=C3N([C@H](C)CN(CC)C3=O)C3=C2C(=O)N(CC2=CC(Cl)=C(F)C=C2)N=C3C(=O)NC)C=C1
C43H53ClFN5O7
null
null
4-(2-{[(13R)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-13-methyl-3-(methylcarbamoyl)-6,10-dioxo-1,4,5,11-tetraazatricyclo[7.4.0.0²,⁷]trideca-2(7),3,8-trien-8-yl]oxy}-2-oxoethyl)phenyl tetradecanoate
null
null
null
InChI=1S/C5H4Cl2N2O/c1-3-2-4(6)5(7)8-9(3)10/h2H,1H3
AUTIKFPMWFJBFC-UHFFFAOYSA-N
CC1=CC(=C(N=[N+]1[O-])Cl)Cl
C5H4Cl2N2O
CC1=CC(=C(N=[N+]1[O-])Cl)Cl
3,4-dichloro-6-methyl-1-oxidopyridazin-1-ium
3,4-dichloro-6-methyl-1λ⁵-pyridazin-1-one
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000074","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"jp":1}
null
InChI=1S/C21H18F4N4O2S/c1-12-8-17(21(23,24)25)16(9-26)19(27-12)28-11-32(31)10-18(28)20(30)29(15-6-7-15)14-4-2-13(22)3-5-14/h2-5,8,15,18H,6-7,10-11H2,1H3/t18-,32?/m0/s1
AUTOANTWXYLHKV-DVYMHAMMSA-N
CC1=CC(=C(C(=N1)N2CS(=O)C[C@H]2C(=O)N(C3CC3)C4=CC=C(C=C4)F)C#N)C(F)(F)F
C21H18F4N4O2S
CC1=CC(=C(C(=N1)N2CS(=O)CC2C(=O)N(C3CC3)C4=CC=C(C=C4)F)C#N)C(F)(F)F
(4R)-3-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-N-cyclopropyl-N-(4-fluorophenyl)-1-oxo-1,3-thiazolidine-4-carboxamide
(4R)-3-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-N-cyclopropyl-N-(4-fluorophenyl)-1-oxo-1λ⁴,3-thiazolidine-4-carboxamide
null
null
null
InChI=1S/C17H21N3O3/c1-12-9-13(2)20(18-12)15-8-6-7-14(10-15)19(3)16(11-22-4)17(21)23-5/h6-11H,1-5H3/b16-11-
AUTVSBHICNBMSK-WJDWOHSUSA-N
CO\C=C(/N(C)C1=CC=CC(=C1)N1N=C(C)C=C1C)C(=O)OC
C17H21N3O3
null
null
methyl (2Z)-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl](methyl)amino}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C15H26O3/c1-5-9-15(17,10-6-2)11-8-13(4)12-14(16)18-7-3/h8,11-12,17H,5-7,9-10H2,1-4H3/b11-8+,13-12-
AUTZOPLMDMJRDR-UMHQQUALSA-N
CCCC(O)(CCC)\C=C\C(\C)=C/C(=O)OCC
C15H26O3
null
null
ethyl (2Z,4E)-6-hydroxy-3-methyl-6-propylnona-2,4-dienoate
null
null
null
InChI=1S/C17H25N/c1-2-11-18(12-3-1)13-5-6-15-9-10-16-7-4-8-17(16)14-15/h9-10,14H,1-8,11-13H2
AUUCBLQCTPZGKJ-UHFFFAOYSA-N
C1CCN(CC1)CCCC2=CC3=C(CCC3)C=C2
C17H25N
C1CCN(CC1)CCCC2=CC3=C(CCC3)C=C2
1-[3-(2,3-dihydro-1H-inden-5-yl)propyl]piperidine
1-[3-(2,3-dihydro-1H-inden-5-yl)propyl]piperidine
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000027","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substituents":["Indane","Aralkylamine","Piperidi...
{"ca":1,"ch":1,"us":3}
null
InChI=1S/C49H33N3/c1-49(2)43-20-12-11-19-37(43)40-29-46-41(27-44(40)49)38-26-23-31-13-9-10-18-36(31)48(38)52(46)35-24-21-32(22-25-35)39-28-45(33-14-5-3-6-15-33)51-47(42(39)30-50)34-16-7-4-8-17-34/h3-29H,1-2H3
AUUCUDDHIUJPQE-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C1C=C1C(=C2)N(C2=C3C=CC=CC3=CC=C12)C1=CC=C(C=C1)C1=CC(=NC(C2=CC=CC=C2)=C1C#N)C1=CC=CC=C1
C49H33N3
null
null
4-(4-{22,22-dimethyl-12-azahexacyclo[11.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁶,²¹]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaen-12-yl}phenyl)-2,6-diphenylpyridine-3-carbonitrile
null
null
null
InChI=1S/C26H24F9N3O2/c1-13(2)38-10-9-21(37-38)16-11-20(26(33,34)35)17(12-19(16)25(30,31)32)22(40-4)14(3)36-23(39)15-7-5-6-8-18(15)24(27,28)29/h5-14,22H,1-4H3,(H,36,39)
AUUJXPSAKLDHBQ-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=C1)C(F)(F)F)C1=CC(=C(C=C1C(F)(F)F)C1=NN(C=C1)C(C)C)C(F)(F)F
C26H24F9N3O2
null
null
N-(1-methoxy-1-{4-[1-(propan-2-yl)-1H-pyrazol-3-yl]-2,5-bis(trifluoromethyl)phenyl}propan-2-yl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C17H13F6N5O/c1-8-4-25-15(26-5-8)29-12-10(3)9(2)6-24-14(12)28-7-11(16(18,19)20)13(27-28)17(21,22)23/h4-7H,1-3H3
AUUKJTYNWTZVAY-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC(C)=C2C)N2C=C(C(=N2)C(F)(F)F)C(F)(F)F)N=C1
C17H13F6N5O
null
null
2-({2-[3,4-bis(trifluoromethyl)-1H-pyrazol-1-yl]-4,5-dimethylpyridin-3-yl}oxy)-5-methylpyrimidine
null
null
null
InChI=1S/C18H17F3N4O2S2/c1-11(2)25-16(14-7-4-8-27-14)23-24-17(25)28-10-15(26)22-12-5-3-6-13(9-12)29-18(19,20)21/h3-9,11H,10H2,1-2H3,(H,22,26)
AUUMDCBCJHMCOF-UHFFFAOYSA-N
CC(C)N1C(SCC(=O)NC2=CC(SC(F)(F)F)=CC=C2)=NN=C1C1=CC=CO1
C18H17F3N4O2S2
null
null
2-{[5-(furan-2-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-{3-[(trifluoromethyl)sulfanyl]phenyl}acetamide
null
null
null
InChI=1S/C14H8F6N4O3S2/c15-13(16,17)5-21-10(25)7-4-29-12(22-7)26-2-6-1-8(28-3-6)9-23-11(27-24-9)14(18,19)20/h1,3-4H,2,5H2,(H,21,25)
AUUNIBVDSBWELT-UHFFFAOYSA-N
FC(F)(F)CNC(=O)C1=CSC(OCC2=CSC(=C2)C2=NOC(=N2)C(F)(F)F)=N1
C14H8F6N4O3S2
null
null
N-(2,2,2-trifluoroethyl)-2-({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl}methoxy)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C21H15ClN6O3/c22-17-13-16(28(30)31)11-12-18(17)24-25-19-20(23)26(14-7-3-1-4-8-14)27(21(19)29)15-9-5-2-6-10-15/h1-13,19,23H
AUUOSYCKAJHRGI-UHFFFAOYSA-N
ClC1=C(C=CC(=C1)[N](=O)=O)N=NC1C(=N)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
C21H15ClN6O3
null
null
4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]-5-imino-1,2-diphenylpyrazolidin-3-one
null
null
null
InChI=1S/C23H18F6N4O3S/c1-3-35-21-13(10-19(37-21)20(25)26)12-7-8-18(16(24)9-12)36-11-14-15(23(27,28)29)5-4-6-17(14)33-22(34)32(2)30-31-33/h4-10,20H,3,11H2,1-2H3
AUUPRWLMTWVNAP-UHFFFAOYSA-N
CCOC1=C(C=C(S1)C(F)F)C1=CC(F)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H18F6N4O3S
null
null
1-[2-({4-[5-(difluoromethyl)-2-ethoxythiophen-3-yl]-2-fluorophenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H29N3O/c1-3-30(4-2)19-20-31-24-17-15-23(16-18-24)27-28-25(21-11-7-5-8-12-21)26(29-27)22-13-9-6-10-14-22/h5-18H,3-4,19-20H2,1-2H3,(H,28,29)
AUUPYLXMEFQCEP-UHFFFAOYSA-N
CCN(CC)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4
C27H29N3O
CCN(CC)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4
2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]-N,N-diethylethanamine
{2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl}diethylamine
null
null
null
InChI=1S/C17H16F6N2O/c18-16(19,20)9-8-15(17(21,22)23)14(26)24-12-3-1-2-4-13(12)25(15)10-7-11-5-6-11/h1-4,8-9,11H,5-7,10H2,(H,24,26)/b9-8+
AUUVSAYWEZSFEB-CMDGGOBGSA-N
FC(F)(F)\C=C\C1(N(CCC2CC2)C2=CC=CC=C2NC1=O)C(F)(F)F
C17H16F6N2O
FC(F)(F)C=CC1(N(CCC2CC2)C2=CC=CC=C2NC1=O)C(F)(F)F
null
4-(2-cyclopropylethyl)-3-(trifluoromethyl)-3-[(1E)-3,3,3-trifluoroprop-1-en-1-yl]-1,2,3,4-tetrahydroquinoxalin-2-one
null
null
null
InChI=1S/C17H18BrClF3N3O2/c1-5-9-10(17(20,21)22)8-23-25(14(9)26)13-12(19)7-11(18)15(27)24(13)16(3,4)6-2/h7-8H,5-6H2,1-4H3
AUUXDMIWBGFBFJ-UHFFFAOYSA-N
CCC1=C(C=NN(C1=O)C1=C(Cl)C=C(Br)C(=O)N1C(C)(C)CC)C(F)(F)F
C17H18BrClF3N3O2
null
null
2-[5-bromo-3-chloro-1-(2-methylbutan-2-yl)-6-oxo-1,6-dihydropyridin-2-yl]-4-ethyl-5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C19H19ClN2O3/c1-3-11-7-13(20)10-15(25-2)17(11)18-14(23)8-12(19(18)24)9-16-21-5-4-6-22-16/h4-7,10,12,18H,3,8-9H2,1-2H3
AUUXRIFQANEFOO-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(CC3=NC=CC=N3)C2=O)C(OC)=CC(Cl)=C1
C19H19ClN2O3
null
null
2-(4-chloro-2-ethyl-6-methoxyphenyl)-4-[(pyrimidin-2-yl)methyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C20H20F3NO4/c1-3-27-17(25)9-8-16-15(10-11-24-18(16)19(26)28-4-2)13-6-5-7-14(12-13)20(21,22)23/h5-7,10-12H,3-4,8-9H2,1-2H3
AUVFNBCNENSIMC-UHFFFAOYSA-N
CCOC(=O)CCC1=C(N=CC=C1C1=CC(=CC=C1)C(F)(F)F)C(=O)OCC
C20H20F3NO4
null
null
ethyl 3-(3-ethoxy-3-oxopropyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
null
null
null
InChI=1S/C17H14ClF4N5O3/c1-8(28)29-7-16(2)6-27-14(13-12(18)10(5-23)26(3)25-13)9(19)4-11(15(27)24-16)30-17(20,21)22/h4H,6-7H2,1-3H3
AUVGXSZZTVQBBA-UHFFFAOYSA-N
CN1N=C(C(Cl)=C1C#N)C1=C(F)C=C(OC(F)(F)F)C2=NC(C)(COC(C)=O)CN12
C17H14ClF4N5O3
CN1N=C(C(Cl)=C1C#N)C1=C(F)C=C(OC(F)(F)F)C2=NC(C)(COC(C)=O)CN12
null
[5-(4-chloro-5-cyano-1-methyl-1H-pyrazol-3-yl)-6-fluoro-2-methyl-8-(trifluoromethoxy)-2H,3H-imidazo[1,2-a]pyridin-2-yl]methyl acetate
null
null
null
InChI=1S/C42H76N10O14S/c1-19(2)14-26(46-34(57)24(44)16-30(55)56)36(59)45-25(12-10-11-13-43)35(58)47-27(15-20(3)4)37(60)50-32(22(7)8)41(64)51-31(21(5)6)40(63)49-29(18-67)39(62)48-28(17-53)38(61)52-33(23(9)54)42(65)66/h19-29,31-33,53-54,67H,10-18,43-44H2,1-9H3,(H,45,59)(H,46,57)(H,47,58)(H,48,62)(H,49,63)(H,50,60)(H,51,6...
AUVGZIAXSUHWGL-IIWBPNEQSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C42H76N10O14S
null
null
(2S,3R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]hexanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C24H23ClFN5OS/c1-5-16-7-6-8-22(31-24(32)30(4)28-29-31)18(16)13-33-23-12-19(25)17(11-20(23)26)21-10-14(2)9-15(3)27-21/h6-12H,5,13H2,1-4H3
AUVHGNOYJSGOKQ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(F)C=C(C(Cl)=C1)C1=CC(C)=CC(C)=N1
C24H23ClFN5OS
null
null
1-[2-({[5-chloro-4-(4,6-dimethylpyridin-2-yl)-2-fluorophenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H24ClN3O5S/c1-21(2,3)30-20(26)25(31(27,28)18-9-6-16(22)7-10-18)12-11-24-17-8-5-15(14-23)19(13-17)29-4/h5-10,13,24H,11-12H2,1-4H3
AUVNHMJNEBLKRQ-UHFFFAOYSA-N
COC1=C(C=CC(NCCN(C(=O)OC(C)(C)C)[S](=O)(=O)C2=CC=C(Cl)C=C2)=C1)C#N
C21H24ClN3O5S
null
null
tert-butyl N-(4-chlorobenzenesulfonyl)-N-{2-[(4-cyano-3-methoxyphenyl)amino]ethyl}carbamate
null
null
null
InChI=1S/C16H15F3N4O2/c1-2-7-23-8-10(12(15(23)25)14(24)21-9-3-4-9)13-20-6-5-11(22-13)16(17,18)19/h1,5-6,9-10,12H,3-4,7-8H2,(H,21,24)
AUVNOOHUQJBCGB-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NC=C1)C1CN(CC#C)C(=O)C1C(=O)NC1CC1
C16H15F3N4O2
null
null
N-cyclopropyl-2-oxo-1-(prop-2-yn-1-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C21H15Cl2N3O2/c1-2-13-11-24-12-18(23)19(13)26-21(27)28-20(25-26)16-9-4-3-7-14(16)15-8-5-6-10-17(15)22/h3-12H,2H2,1H3
AUVNYFXPQKPKLM-UHFFFAOYSA-N
CCC1=CN=CC(Cl)=C1N1N=C(OC1=O)C1=C(C=CC=C1)C1=C(Cl)C=CC=C1
C21H15Cl2N3O2
null
null
3-(3-chloro-5-ethylpyridin-4-yl)-5-{2'-chloro-[1,1'-biphenyl]-2-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C23H23F2N7O2/c1-4-19(16-9-15(24)10-21-17(16)11-22(25)31(21)5-2)27-34-13-18-14(12-26)7-6-8-20(18)32-23(33)30(3)28-29-32/h6-10,22H,4-5,11,13H2,1-3H3
AUVPLGHNZIYEGR-UHFFFAOYSA-N
CCN1C(F)CC2=C(C=C(F)C=C12)C(CC)=NOCC1=C(C=CC=C1C#N)N1N=NN(C)C1=O
C23H23F2N7O2
null
null
2-[({[1-(1-ethyl-2,6-difluoro-2,3-dihydro-1H-indol-4-yl)propylidene]amino}oxy)methyl]-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C16H16BrF2N3O4S/c1-2-27-12(23)7-21-13(10(19)6-9(17)14(21)24)22-15(25)11-5-8(18)3-4-20(11)16(22)26/h6,8,11H,2-5,7H2,1H3
AUVZKYHBJUXRDT-UHFFFAOYSA-N
CCSC(=O)CN1C(=O)C(Br)=CC(F)=C1N1C(=O)C2CC(F)CCN2C1=O
C16H16BrF2N3O4S
null
null
2-{5-bromo-1-[2-(ethylsulfanyl)-2-oxoethyl]-3-fluoro-6-oxo-1,6-dihydropyridin-2-yl}-7-fluoro-octahydroimidazo[1,5-a]pyridine-1,3-dione
null
null
null
InChI=1S/C20H20F3N3O/c1-5-27-13-9-11(2)19(16(23)10-13)24-20-17(12(3)25-26(20)4)18-14(21)7-6-8-15(18)22/h6-10,24H,5H2,1-4H3
AUWBLSKRKMLRBF-UHFFFAOYSA-N
CCOC1=CC(C)=C(NC2=C(C(C)=NN2C)C2=C(F)C=CC=C2F)C(F)=C1
C20H20F3N3O
null
null
4-(2,6-difluorophenyl)-N-(4-ethoxy-2-fluoro-6-methylphenyl)-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C20H17ClF2N2O3/c1-3-6-28-19(26)9-14(12-4-5-16(21)17(22)7-12)15(10-24)13-8-18(23)20(27-2)25-11-13/h3-5,7-8,11,14-15H,1,6,9H2,2H3/t14-,15+/m1/s1
AUWFRFLLFXNLRE-CABCVRRESA-N
COC1=NC=C(C=C1F)[C@H](C#N)[C@H](CC(=O)OCC=C)C1=CC(F)=C(Cl)C=C1
C20H17ClF2N2O3
null
null
prop-2-en-1-yl (3S,4R)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-(5-fluoro-6-methoxypyridin-3-yl)butanoate
null
null
null
InChI=1S/C28H26F5NO3/c1-15(2)21-12-22(25(36-4)13-24(21)30)20-10-7-18(28(31,32)33)11-23(20)26-16(3)34(27(35)37-26)14-17-5-8-19(29)9-6-17/h5-13,15-16,26H,14H2,1-4H3/t16-,26+/m1/s1
AUWHTTHADGATQH-DXPJPUQTSA-N
COC1=C(C=C(C(C)C)C(F)=C1)C1=C(C=C(C=C1)C(F)(F)F)[C@H]1OC(=O)N(CC2=CC=C(F)C=C2)[C@@H]1C
C28H26F5NO3
COC1=C(C=C(C(C)C)C(F)=C1)C1=C(C=C(C=C1)C(F)(F)F)C1OC(=O)N(CC2=CC=C(F)C=C2)C1C
null
(4R,5R)-5-[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-3-[(4-fluorophenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C18H14F3N7O/c1-10(26-18(29)16-15(17(20)21)23-4-5-24-16)6-11-2-3-13(12(7-11)8-22)28-25-9-14(19)27-28/h2-5,7,9-10,17H,6H2,1H3,(H,26,29)
AUWIOGUDRVCCRW-UHFFFAOYSA-N
CC(CC1=CC(C#N)=C(C=C1)N1N=CC(F)=N1)NC(=O)C1=NC=CN=C1C(F)F
C18H14F3N7O
null
null
N-{1-[3-cyano-4-(4-fluoro-2H-1,2,3-triazol-2-yl)phenyl]propan-2-yl}-3-(difluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C24H26N8O7/c1-13-7-14(9-15(8-13)21-25-29-30-26-21)12-38-18-10-17(39-28-18)24(5-6-24)23(36)31(2)16(22(35)27-37)11-32-19(33)3-4-20(32)34/h7-10,16,37H,3-6,11-12H2,1-2H3,(H,27,35)(H,25,26,29,30)/t16-/m1/s1
AUWKCCWWSATQON-MRXNPFEDSA-N
CN([C@H](CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CC1)C1=CC(OCC2=CC(=CC(C)=C2)C2=NN=NN2)=NO1
C24H26N8O7
CN(C(CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CC1)C1=CC(OCC2=CC(=CC(C)=C2)C2=NN=NN2)=NO1
null
(2R)-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-{N-methyl-1-[1-(3-{[3-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methoxy}-1,2-oxazol-5-yl)cyclopropyl]formamido}propanamide
null
null
null
InChI=1S/C21H15BrCl3N5O2/c1-2-29-6-7-30(18-12(19(29)31)8-11(22)9-15(18)24)20(32)13-10-27-21(25)28-16(13)17-14(23)4-3-5-26-17/h3-5,8-10H,2,6-7H2,1H3
AUWKYURNQHVFJV-UHFFFAOYSA-N
CCN1CCN(C(=O)C2=CN=C(Cl)N=C2C2=C(Cl)C=CC=N2)C2=C(Cl)C=C(Br)C=C2C1=O
C21H15BrCl3N5O2
null
null
7-bromo-9-chloro-1-[2-chloro-4-(3-chloropyridin-2-yl)pyrimidine-5-carbonyl]-4-ethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
null
null
null
InChI=1S/C15H27N/c1-11(8-9-16)14-7-6-13(10-12(14)2)15(3,4)5/h11-14H,6-8,10H2,1-5H3/t11-,12-,13+,14-/m1/s1
AUWQXJUUXCJYQR-YIYPIFLZSA-N
[H][C@@]1(CC[C@@H](C[C@H]1C)C(C)(C)C)[C@H](C)CC#N
C15H27N
[H]C1(CCC(CC1C)C(C)(C)C)C(C)CC#N
null
(3R)-3-[(1S,2R,4S)-4-tert-butyl-2-methylcyclohexyl]butanenitrile
null
null
null
InChI=1S/C20H21ClF3N5O3/c1-28-8-6-13(26-28)11-9-14(31-3)12(15(10-11)32-4)5-7-25-19(30)16-17(20(22,23)24)27-29(2)18(16)21/h6,8-10H,5,7H2,1-4H3,(H,25,30)
AUWUNDWGFDKRRM-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1CCNC(=O)C1=C(Cl)N(C)N=C1C(F)(F)F)C1=NN(C)C=C1
C20H21ClF3N5O3
null
null
5-chloro-N-{2-[2,6-dimethoxy-4-(1-methyl-1H-pyrazol-3-yl)phenyl]ethyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/8C5H4NS2.CH2Cl2.2Sn/c8*7-5(8)6-3-1-2-4-6;2-1-3;;/h8*1-4H;1H2;;/q8*-1;;2*+4
AUWUQMFCHKZWAZ-UHFFFAOYSA-N
S=C([S-][Sn+4]123([S-]C(=S)N4C=CC=C4)[S-]C(=[S]1)N1C=CC=C1)N1C=CC=C1.[S-]2C(=[S]3)N1C=CC=C1.S=C([S-][Sn+4]123([S-]C(=S)N4C=CC=C4)[S-]C(=[S]1)N1C=CC=C1)N1C=CC=C1.[S-]2C(=[S]3)N1C=CC=C1.ClCCl
C41H34Cl2N8S16Sn2
null
null
null
null
null
null
InChI=1S/C9H8BrNO3/c10-7-4-8(11(13)14)5-2-1-3-6(5)9(7)12/h4,12H,1-3H2
AUWUTAINZFEZCM-UHFFFAOYSA-N
OC1=C2CCCC2=C(C=C1Br)[N](=O)=O
C9H8BrNO3
C1CC2=C(C1)C(=C(C=C2[N+](=O)[O-])Br)O
5-bromo-7-nitro-2,3-dihydro-1H-inden-4-ol
5-bromo-7-nitro-2,3-dihydro-1H-inden-4-ol
{"alternativeparents":["CHEMONTID:0002768","CHEMONTID:0004612","CHEMONTID:0001029","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0000027","directparent":"CHEMONTID:00...
{"ep":2,"us":2}
null
InChI=1S/C14H13F3N2O4S/c1-24(21,22)19-12(20)9-5-8(14(15,16)17)6-10-11(9)18-13(23-10)7-3-2-4-7/h5-7H,2-4H2,1H3,(H,19,20)
AUXCQXHHEVLRLA-UHFFFAOYSA-N
C[S](=O)(=O)NC(=O)C1=C2N=C(OC2=CC(=C1)C(F)(F)F)C1CCC1
C14H13F3N2O4S
null
null
2-cyclobutyl-N-methanesulfonyl-6-(trifluoromethyl)-1,3-benzoxazole-4-carboxamide
null
null
null
InChI=1S/C24H24F4O5/c1-14-9-15(12-20(22(14)32-3)23(30)33-4)19(7-5-6-8-21(29)31-2)16-10-17(24(26,27)28)13-18(25)11-16/h7,9-13H,5-6,8H2,1-4H3/b19-7-
AUXDTFNTACXDOW-GXHLCREISA-N
CC1=CC(=CC(=C1OC)C(=O)OC)/C(=C/CCCC(=O)OC)/C2=CC(=CC(=C2)F)C(F)(F)F
C24H24F4O5
CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=CC(=C2)F)C(F)(F)F
methyl 5-[(Z)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
methyl 5-[(1Z)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-methoxy-6-oxohex-1-en-1-yl]-2-methoxy-3-methylbenzoate
{"alternativeParents":["CHEMONTID:0002345","CHEMONTID:0004551","CHEMONTID:0001350","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0003417","CHEMONTID:0001091","CHEMONTID:0001031","CHEMONTID:0003416","CHEMONTID:000113...
{"ca":1,"us":1,"wo":2}
null
InChI=1S/C19H12BrF3IN5O2S/c1-28-18(30)29(27-26-28)14-4-2-3-13(24)11(14)8-31-15-6-5-10(7-12(15)19(21,22)23)16-17(20)32-9-25-16/h2-7,9H,8H2,1H3
AUXNGXURFXNYGN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(Br)SC=N2)C(F)(F)F)C(I)=CC=C1
C19H12BrF3IN5O2S
null
null
1-(2-{[4-(5-bromo-1,3-thiazol-4-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H17BrN4O3/c1-28-20(27)19(25-29-2)26-17-11-14(5-8-16(17)18(22)24-26)13-3-6-15(7-4-13)21(12-23)9-10-21/h3-8,11H,9-10H2,1-2H3/b25-19+
AUXQZDMCXVZMGK-NCELDCMTSA-N
CO\N=C(\N1N=C(Br)C2=CC=C(C=C12)C1=CC=C(C=C1)C1(CC1)C#N)C(=O)OC
C21H17BrN4O3
null
null
methyl (2E)-2-{3-bromo-6-[4-(1-cyanocyclopropyl)phenyl]-1H-indazol-1-yl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C15H19NO/c1-14(2)11-9-7-5-6-8-10(9)16-13(17)12(11)15(14,3)4/h5-8,11-12H,1-4H3,(H,16,17)/t11-,12-/m0/s1
AUXUELJUZSECRW-RYUDHWBXSA-N
[H][C@@]12C(=O)NC3=CC=CC=C3[C@]1([H])C(C)(C)C2(C)C
C15H19NO
null
null
(2aR,8bS)-1,1,2,2-tetramethyl-1H,2H,2aH,3H,4H,8bH-cyclobuta[c]quinolin-3-one
null
null
null
InChI=1S/C20H22F2N8O3S2/c1-4-32-16(15-17(24-28-35-15)33-19(21)22)23-25-18(12-8-9-12)34-10-13-11(2)6-5-7-14(13)30-20(31)29(3)26-27-30/h5-7,12,19H,4,8-10H2,1-3H3
AUXYGKGVHGLHAT-UHFFFAOYSA-N
CCOC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=C(OC(F)F)N=NS1
C20H22F2N8O3S2
null
null
ethyl N-[cyclopropyl({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]-4-(difluoromethoxy)-1,2,3-thiadiazole-5-carbohydrazonate
null
null
null
InChI=1S/2C18H15P.C8H16O2.ClH.4Cl.O.2Re/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8(9)10;;;;;;;;/h2*1-15H;2-7H2,1H3,(H,9,10);1H;;;;;;;/q;;;;4*-1;-2;2*+4/p-2
AUYANTPGQRGZGJ-UHFFFAOYSA-L
CCCCCCCC1=[O][Re+4]2([Cl-])([Cl-])([O--][Re+4]([Cl-])([Cl-])([O-]1)([Cl-]2)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C44H45Cl5O3P2Re2
null
null
null
null
null
null
InChI=1S/C20H12F5N3O/c21-13-6-11-12(7-26-19(11)18(25)17(13)24)15-5-4-9-10(2-1-3-14(9)28-15)20(29)27-8-16(22)23/h1-7,16,26H,8H2,(H,27,29)
AUYBVTGNIFEQKZ-UHFFFAOYSA-N
C1=CC(=C2C=CC(=NC2=C1)C3=CNC4=C(C(=C(C=C34)F)F)F)C(=O)NCC(F)F
C20H12F5N3O
O=C(NCC(F)F)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
N-(2,2-difluoroethyl)-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
N-(2,2-difluoroethyl)-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
null
null
null
InChI=1S/C21H16F10N6O5S2/c1-4-43(39,40)16-13(33-12-6-32-11(7-37(12)16)19(24,25)26)9-5-10-14(36(3)15(9)38)34-17(35(10)2)44(41,42)8-18(22,23)20(27,28)21(29,30)31/h5-7H,4,8H2,1-3H3
AUYFXWHAGSUPGL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)C(F)(F)F)C1=CC2=C(N=C(N2C)[S](=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)N(C)C1=O
C21H16F10N6O5S2
null
null
6-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-2-(2,2,3,3,4,4,4-heptafluorobutanesulfonyl)-1,4-dimethyl-1H,4H,5H-imidazo[4,5-b]pyridin-5-one
null
null
null
InChI=1S/C28H37N3O5S2/c1-30(2)25(33)6-3-5-24-29-17-21(27(35)36-23-16-22(32)18-7-8-19(23)15-18)26(34)31(24)20-9-11-28(12-10-20)37-13-4-14-38-28/h16-20H,3-15H2,1-2H3
AUYGNCFWSXKFIB-UHFFFAOYSA-N
CN(C)C(=O)CCCC1=NC=C(C(=O)OC2=CC(=O)C3CCC2C3)C(=O)N1C1CCC2(CC1)SCCCS2
C28H37N3O5S2
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-[3-(dimethylcarbamoyl)propyl]-1-{1,5-dithiaspiro[5.5]undecan-9-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C27H34F2N2O3S/c1-16-31-23(13-35-16)27(14-28,15-29)18-11-21-24-19-10-17(25(32)30-8-4-5-9-33-21)6-7-20(19)26(2,3)34-22(24)12-18/h11-13,17,19-20H,4-10,14-15H2,1-3H3,(H,30,32)/t17-,19-,20-/m1/s1
AUYGXPCOKKPPMQ-MISYRCLQSA-N
[H][C@@]12CC[C@]3([H])[C@@]([H])(C1)C1=C(OCCCCNC2=O)C=C(C=C1OC3(C)C)C(CF)(CF)C1=CSC(C)=N1
C27H34F2N2O3S
null
null
(1R,4R,20R)-9-[1,3-difluoro-2-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5-dimethyl-6,12-dioxa-17-azatetracyclo[9.7.3.0⁴,²⁰.0⁷,²¹]henicosa-7,9,11(21)-trien-18-one
null
null
null
InChI=1S/C16H12N2O4S/c17-9-23-15-7-14-13(21-10-22-14)6-12(15)18-16(19)20-8-11-4-2-1-3-5-11/h1-7H,8,10H2,(H,18,19)
AUYJRTSBAKOBSW-UHFFFAOYSA-N
O=C(NC1=C(SC#N)C=C2OCOC2=C1)OCC1=CC=CC=C1
C16H12N2O4S
null
null
benzyl N-[6-(cyanosulfanyl)-2H-1,3-benzodioxol-5-yl]carbamate
null
null
null
InChI=1S/C15H17NO3S/c1-10-7-8-15(20(16,18)19)14(9-10)13-6-4-3-5-12(13)11(2)17/h3-9,11,17H,1-2H3,(H2,16,18,19)
AUYMNPMDEHBRSU-UHFFFAOYSA-N
CC(O)C1=C(C=CC=C1)C1=C(C=CC(C)=C1)[S](N)(=O)=O
C15H17NO3S
null
null
2'-(1-hydroxyethyl)-5-methyl-[1,1'-biphenyl]-2-sulfonamide
null
null
null
InChI=1S/C20H17F3N4O3S2/c1-3-12-10-24-19-25-16(18(27(19)11-12)32(29,30)4-2)26-9-8-13-14(17(26)28)6-5-7-15(13)31-20(21,22)23/h5-11H,3-4H2,1-2H3
AUYRNUUENLNEPJ-UHFFFAOYSA-N
CCC1=CN2C(=NC(N3C=CC4=C(SC(F)(F)F)C=CC=C4C3=O)=C2[S](=O)(=O)CC)N=C1
C20H17F3N4O3S2
null
null
2-[3-(ethanesulfonyl)-6-ethylimidazo[1,2-a]pyrimidin-2-yl]-5-[(trifluoromethyl)sulfanyl]-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C28H28N10O3/c1-34(2)16-24(39)35(3)19-7-6-17-10-12-37(23(17)14-19)28(40)27-30-26(18-5-4-11-36(41)15-18)33-38(27)20-8-9-22-21(13-20)25(29)32-31-22/h4-9,11,13-15H,10,12,16H2,1-3H3,(H3,29,31,32)
AUYVRPWNXOMBSJ-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=CC=C2CCN(C(=O)C3=NC(=NN3C3=CC=C4NN=C(N)C4=C3)C3=C[N](=O)=CC=C3)C2=C1
C28H28N10O3
null
null
N-{1-[1-(3-amino-1H-indazol-5-yl)-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-2-(dimethylamino)-N-methylacetamide
null
null
null
InChI=1S/C23H28N2O2/c1-5-20(16-8-6-9-16)25-21-11-7-10-19(22(21)24-23(25)27-4)18-13-12-17(26-3)14-15(18)2/h7,10-14,16,20H,5-6,8-9H2,1-4H3
AUYXWYAZQZAZFY-UHFFFAOYSA-N
CCC(C1CCC1)N1C(OC)=NC2=C(C=CC=C12)C1=C(C)C=C(OC)C=C1
C23H28N2O2
null
null
1-(1-cyclobutylpropyl)-2-methoxy-4-(4-methoxy-2-methylphenyl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C18H12ClF2IN8O2/c1-29-18(31)30(28-27-29)14-4-2-3-11(22)9(14)8-32-15-7-23-12(5-10(15)19)17-25-13(16(20)21)6-24-26-17/h2-7,16H,8H2,1H3
AUZHLSBLGZEOKF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=C(C=C2Cl)C2=NN=CC(=N2)C(F)F)C(I)=CC=C1
C18H12ClF2IN8O2
null
null
1-{2-[({4-chloro-6-[5-(difluoromethyl)-1,2,4-triazin-3-yl]pyridin-3-yl}oxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C48H82O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-45-37-33-39-47(43-45)49-41-31-27-28-32-42-50-48-40-34-38-46(44-48)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40,43-44H,3-32,35-36,41-42H2,1-2H3
AUZJNEXYSZEXEY-UHFFFAOYSA-N
CCCCCCCCCCCCCCCC1=CC=CC(OCCCCCCOC2=CC(CCCCCCCCCCCCCCC)=CC=C2)=C1
C48H82O2
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OCCCCCCOC2=CC=CC(=C2)CCCCCCCCCCCCCCC
1-pentadecyl-3-[6-(3-pentadecylphenoxy)hexoxy]benzene
1-pentadecyl-3-{[6-(3-pentadecylphenoxy)hexyl]oxy}benzene
null
null
null
InChI=1S/C23H18ClF3N6O/c1-11-4-5-14(32-21(34)15-6-7-29-19(18(15)24)23(25,26)27)9-16(11)17-8-13-10-30-22(28-3)33-20(13)31-12(17)2/h4-10H,1-3H3,(H,32,34)(H,28,30,31,33)
AUZSBKLMGAIEGW-UHFFFAOYSA-N
CC1=C(C=C(C=C1)NC(=O)C2=C(C(=NC=C2)C(F)(F)F)Cl)C3=C(N=C4C(=C3)C=NC(=N4)NC)C
C23H18ClF3N6O
CC1=C(C=C(C=C1)NC(=O)C2=C(C(=NC=C2)C(F)(F)F)Cl)C3=C(N=C4C(=C3)C=NC(=N4)NC)C
3-chloro-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
3-chloro-N-{4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}-2-(trifluoromethyl)pyridine-4-carboxamide
null
null
null
InChI=1S/C25H23ClF5N3O7/c1-3-5-38-6-4-7-39-22(36)13-40-23-19(8-14(27)12-32-23)41-18-10-17(16(28)9-15(18)26)34-21(35)11-20(25(29,30)31)33(2)24(34)37/h8-12H,3-7,13H2,1-2H3
AUZSRSZQFLNUFG-UHFFFAOYSA-N
CCCOCCCOC(=O)COC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=C(F)C=N1
C25H23ClF5N3O7
null
null
3-propoxypropyl 2-[(3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-5-fluoropyridin-2-yl)oxy]acetate
null
null
null
InChI=1S/C18H16BrF3N4OS/c1-10-7-26(8-11(10)2)13-4-3-12(25-16(13)19)5-6-23-17(27)14-15(18(20,21)22)24-9-28-14/h3-4,7-9H,5-6H2,1-2H3,(H,23,27)
AUZUTJVHIMTNJF-UHFFFAOYSA-N
CC1=CN(C=C1C)C1=C(Br)N=C(CCNC(=O)C2=C(N=CS2)C(F)(F)F)C=C1
C18H16BrF3N4OS
CC1=CN(C=C1C)C1=C(Br)N=C(CCNC(=O)C2=C(N=CS2)C(F)(F)F)C=C1
null
N-{2-[6-bromo-5-(3,4-dimethyl-1H-pyrrol-1-yl)pyridin-2-yl]ethyl}-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C16H18N2/c17-9-14-1-2-18-10-15(14)16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,10-13H,3-8H2
AUZVCEAESIVVCE-UHFFFAOYSA-N
N#CC1=CC=NC=C1C12CC3CC(CC(C3)C1)C2
C16H18N2
N#CC1=CC=NC=C1C12CC3CC(CC(C3)C1)C2
null
3-(adamantan-1-yl)pyridine-4-carbonitrile
null
null
null
InChI=1S/C22H25ClO6/c23-16-6-3-13(21-20(27)19(26)18(25)17(11-24)29-21)10-14(16)9-12-1-4-15(5-2-12)22(28)7-8-22/h1-6,10,17-21,24-28H,7-9,11H2/t17-,18-,19+,20-,21+/m1/s1
AVABJDISDUSUOZ-ADAARDCZSA-N
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC(CC2=CC=C(C=C2)C2(O)CC2)=C(Cl)C=C1
C22H25ClO6
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4(O)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
(2S,3R,4R,5S,6R)-2-(4-chloro-3-{[4-(1-hydroxycyclopropyl)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
{"intermediateNodes":["CHEMONTID:0002105"],"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0001498","CHEMONTID:0002204","CHEMONTID:0001099","CHEMONTID:0002012","CHEMONTID:0001030","CHEMONTID:0001670","CHEMONTID:0001661","CHEMONTID:0001292","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0000...
{"us":3}
null
InChI=1S/C17H14ClF3N2O/c18-11-4-5-14-13(9-11)16(17(19,20)21,10-15(24)23-14)7-6-12-3-1-2-8-22-12/h1-5,8-9H,6-7,10H2,(H,23,24)
AVAGNHODEUXJET-UHFFFAOYSA-N
FC(F)(F)C1(CCC2=CC=CC=N2)CC(=O)NC2=CC=C(Cl)C=C12
C17H14ClF3N2O
FC(F)(F)C1(CCC2=CC=CC=N2)CC(=O)NC2=CC=C(Cl)C=C12
null
6-chloro-4-[2-(pyridin-2-yl)ethyl]-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C19H29N5O2/c1-2-26-17-9-5-15(6-10-17)23-19-21-12-13(11-20)18(24-19)22-14-3-7-16(25)8-4-14/h12,14-17,25H,2-10H2,1H3,(H2,21,22,23,24)/t14-,15-,16+,17-
AVAIJXRMATZSHP-LNTUMIRASA-N
CCO[C@H]1CC[C@@H](CC1)NC1=NC=C(C#N)C(N[C@@H]2CC[C@H](O)CC2)=N1
C19H29N5O2
CCOC1CCC(CC1)NC1=NC=C(C#N)C(NC2CCC(O)CC2)=N1
null
2-{[(1r,4r)-4-ethoxycyclohexyl]amino}-4-{[(1s,4s)-4-hydroxycyclohexyl]amino}pyrimidine-5-carbonitrile
null
{"cn":1,"us":3}
null
InChI=1S/C26H22N4O2/c1-16-6-4-5-7-22(16)25-24(17(2)32-30-25)23-12-13-27-26(29-23)28-20-10-8-19-15-21(31-3)11-9-18(19)14-20/h4-15H,1-3H3,(H,27,28,29)
AVAIZMVGLZCTHI-UHFFFAOYSA-N
COC1=CC2=C(C=C1)C=C(NC1=NC=CC(=N1)C1=C(C)ON=C1C1=C(C)C=CC=C1)C=C2
C26H22N4O2
null
null
N-(6-methoxynaphthalen-2-yl)-4-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]pyrimidin-2-amine
null
null
null
InChI=1S/C8H9ClFNO/c1-12-7-3-2-6(10)5(4-11)8(7)9/h2-3H,4,11H2,1H3
AVAJULXALLCUQO-UHFFFAOYSA-N
COC1=CC=C(F)C(CN)=C1Cl
C8H9ClFNO
COC1=C(C(=C(C=C1)F)CN)Cl
(2-chloro-6-fluoro-3-methoxyphenyl)methanamine
1-(2-chloro-6-fluoro-3-methoxyphenyl)methanamine
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0002673","CHEMONTID:0000138","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0000469","CHEMONTID:0004150"],"class":"CHEMONT...
null
null
InChI=1S/C13H23NO2S/c1-5-7-11(3)13(10-14,8-9-17-4)12(15)16-6-2/h11H,5-9H2,1-4H3
AVALIOYIQJAPSM-UHFFFAOYSA-N
CCCC(C)C(CCSC)(C#N)C(=O)OCC
C13H23NO2S
CCCC(C)C(CCSC)(C#N)C(=O)OCC
ethyl 2-cyano-3-methyl-2-(2-methylsulfanylethyl)hexanoate
ethyl 2-cyano-3-methyl-2-[2-(methylsulfanyl)ethyl]hexanoate
null
null
null
InChI=1S/C18H17F5N8O2S/c1-9-5-4-6-12(31-17(32)30(2)28-29-31)11(9)8-34-16(33-3)27-26-14(18(21,22)23)13-10(15(19)20)7-24-25-13/h4-7,15H,8H2,1-3H3,(H,24,25)
AVAVJMROZIEVQM-UHFFFAOYSA-N
COC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1=NNC=C1C(F)F)C(F)(F)F
C18H17F5N8O2S
null
null
1-[2-({[(2-{1-[4-(difluoromethyl)-1H-pyrazol-3-yl]-2,2,2-trifluoroethylidene}hydrazin-1-ylidene)(methoxy)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H42O3/c1-7-8-9-10-11-12-13-14-21(2)17-24-19-27(32-23(4)31)29-25-18-22(3)15-16-26(25)30(5,6)33-28(29)20-24/h15-16,18-21H,7-14,17H2,1-6H3
AVAVMBYZNOJYBA-UHFFFAOYSA-N
CCCCCCCCCC(C)CC1=CC(OC(C)=O)=C2C(OC(C)(C)C3=CC=C(C)C=C23)=C1
C30H42O3
null
null
6,6,9-trimethyl-3-(2-methylundecyl)-6H-benzo[c]chromen-1-yl acetate
null
null
null
InChI=1S/C28H22Cl2F6N4O4/c1-4-15-11-19(26(31,27(30,32)33)28(34,35)36)13-20(29)22(15)38-24(41)17-10-18(14-37)23(21(12-17)44-3)40(5-2)25(42)16-6-8-39(43)9-7-16/h6-13H,4-5H2,1-3H3,(H,38,41)
AVBBMDGPVIUJIA-UHFFFAOYSA-N
CCN(C(=O)C1=CC=[N](=O)C=C1)C1=C(C=C(C=C1OC)C(=O)NC1=C(CC)C=C(C=C1Cl)C(F)(C(F)(F)F)C(F)(F)Cl)C#N
C28H22Cl2F6N4O4
null
null
N-(4-{[2-chloro-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-ethylphenyl]carbamoyl}-2-cyano-6-methoxyphenyl)-N-ethyl-1-oxo-1λ⁵-pyridine-4-carboxamide
null
null
null
InChI=1S/C34H29Cl2N3O4/c1-21-10-11-23-7-5-9-30(32(23)38-21)43-20-27-28(35)16-17-29(31(27)36)39(3)34(41)25-8-4-6-22(18-25)19-42-26-14-12-24(13-15-26)33(40)37-2/h4-18H,19-20H2,1-3H3,(H,37,40)
AVBCXYOLMQLNSA-UHFFFAOYSA-N
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)C4=CC=CC(=C4)COC5=CC=C(C=C5)C(=O)NC)Cl)C=C1
C34H29Cl2N3O4
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)C4=CC=CC(=C4)COC5=CC=C(C=C5)C(=O)NC)Cl)C=C1
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-3-[[4-(methylcarbamoyl)phenoxy]methyl]benzamide
4-({3-[(2,4-dichloro-3-{[(2-methylquinolin-8-yl)oxy]methyl}phenyl)(methyl)carbamoyl]phenyl}methoxy)-N-methylbenzamide
{"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0002564","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0004152","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:000394...
{"jp":2,"us":1}
null
InChI=1S/C24H30N4O3/c1-16-9-10-17(13-19(16)15-22(28-31-3)23(29)25-2)21-14-18(21)11-12-26-24(30)27-20-7-5-4-6-8-20/h4-10,13,18,21H,11-12,14-15H2,1-3H3,(H,25,29)(H2,26,27,30)/b28-22+
AVBIMUQYJOIYIJ-XAYXJRQQSA-N
CNC(=O)C(\CC1=C(C)C=CC(=C1)C1CC1CCNC(=O)NC1=CC=CC=C1)=N\OC
C24H30N4O3
null
null
(2E)-2-(methoxyimino)-N-methyl-3-[2-methyl-5-(2-{2-[(phenylcarbamoyl)amino]ethyl}cyclopropyl)phenyl]propanamide
null
null
null
InChI=1S/C22H21F3N2O3S/c1-4-14-6-8-16(20(12-14)31(29,30)5-2)17-9-11-19(27(3)21(17)28)18-10-7-15(13-26-18)22(23,24)25/h6-13H,4-5H2,1-3H3
AVBLCAZJRMEMKH-UHFFFAOYSA-N
CCC1=CC(=C(C=C1)C1=CC=C(N(C)C1=O)C1=CC=C(C=N1)C(F)(F)F)[S](=O)(=O)CC
C22H21F3N2O3S
null
null
5-[2-(ethanesulfonyl)-4-ethylphenyl]-1-methyl-5'-(trifluoromethyl)-1,6-dihydro-[2,2'-bipyridin]-6-one
null
null
null
InChI=1S/C22H20N2O6/c1-4-10-24-14(13-8-9-17(29-2)18(11-13)30-3)12-23-20(22(24)28)21(27)19-15(25)6-5-7-16(19)26/h1,8-9,11-12,25H,5-7,10H2,2-3H3
AVBMICLUJSHRIM-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1=CN=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CC#C
C22H20N2O6
null
null
6-(3,4-dimethoxyphenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1-(prop-2-yn-1-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C26H25ClF2N4OS/c1-4-16-9-11-18(12-10-16)19-13-20(25(28)29)24(14-22(19)27)35-15-21-17(5-2)7-6-8-23(21)33-26(34)32(3)30-31-33/h6-14,25H,4-5,15H2,1-3H3
AVBQAOUPKWLBLG-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C1=CC(C(F)F)=C(SCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1Cl
C26H25ClF2N4OS
null
null
1-[2-({[2-chloro-5-(difluoromethyl)-4'-ethyl-[1,1'-biphenyl]-4-yl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H24FN3O4S/c1-13(15-7-5-6-8-17(15)24)11-26-19-18(21(28)31-23(3,4)22(29)30)14(2)16(12-27-19)20-25-9-10-32-20/h5-10,12-13H,11H2,1-4H3,(H,26,27)(H,29,30)
AVBSSFMKENOYLL-UHFFFAOYSA-N
CC(CNC1=C(C(=O)OC(C)(C)C(O)=O)C(C)=C(C=N1)C1=NC=CS1)C1=C(F)C=CC=C1
C23H24FN3O4S
null
null
2-(2-{[2-(2-fluorophenyl)propyl]amino}-4-methyl-5-(1,3-thiazol-2-yl)pyridine-3-carbonyloxy)-2-methylpropanoic acid
null
null
null
InChI=1S/C22H30N4O5S/c1-3-30-18(27)15-26-19(28)17(14-16-8-6-5-7-9-16)24-22(26)10-12-25(13-11-22)20(32)23-21(29)31-4-2/h5-9,17,24H,3-4,10-15H2,1-2H3,(H,23,29,32)
AVBVWBHAMKNCCK-UHFFFAOYSA-N
CCOC(=O)CN1C(=O)C(CC2=CC=CC=C2)NC11CCN(CC1)C(=S)NC(=O)OCC
C22H30N4O5S
CCOC(=O)CN1C(=O)C(CC2=CC=CC=C2)NC11CCN(CC1)C(=S)NC(=O)OCC
ethyl 2-[2-benzyl-8-(ethoxycarbonylcarbamothioyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
ethyl 2-(3-benzyl-8-{[(ethoxycarbonyl)amino]methanethioyl}-2-oxo-1,4,8-triazaspiro[4.5]decan-1-yl)acetate
{"alternativeParents":["CHEMONTID:0000130","CHEMONTID:0000195","CHEMONTID:0001149","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0001209","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000244...
{"ca":1,"ep":1}
null
InChI=1S/C22H24FN5O4.C2HF3O2/c1-25-6-7-27-18-16(13-26-8-10-32-11-9-26)24-28(12-14-2-4-15(23)5-3-14)21(30)17(18)20(29)19(27)22(25)31;3-2(4,5)1(6)7/h2-5,29H,6-13H2,1H3;(H,6,7)
AVBXYNNTUSDDKQ-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CN1CCN2C(=C(O)C3=C2C(CN2CCOCC2)=NN(CC2=CC=C(F)C=C2)C3=O)C1=O
C24H25F4N5O6
null
null
5-[(4-fluorophenyl)methyl]-8-hydroxy-11-methyl-3-[(morpholin-4-yl)methyl]-1,4,5,11-tetraazatricyclo[7.4.0.0²,⁷]trideca-2(7),3,8-triene-6,10-dione; trifluoroacetic acid
null
null
null
InChI=1S/C23H21N3O5S2/c1-32(28,29)19-13-7-6-12-18(19)22(27)26(16-17-10-4-3-5-11-17)21-23(33(2,30)31)25-15-9-8-14-20(25)24-21/h3-15H,16H2,1-2H3
AVBYVEQGMWMVMB-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N=C2C=CC=CN12)N(CC1=CC=CC=C1)C(=O)C1=C(C=CC=C1)[S](C)(=O)=O
C23H21N3O5S2
null
null
N-benzyl-2-methanesulfonyl-N-{3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}benzamide
null
null
null
InChI=1S/C24H29F3N2O4/c1-17(2)28-33-16-19(18-11-13-21(14-12-18)29(3)4)15-32-22(30)23(31-5,24(25,26)27)20-9-7-6-8-10-20/h6-14,19H,15-16H2,1-5H3/t19-,23-/m0/s1
AVBZGJJZMODQPL-CVDCTZTESA-N
CO[C@](C(=O)OC[C@@H](CON=C(C)C)C1=CC=C(C=C1)N(C)C)(C1=CC=CC=C1)C(F)(F)F
C24H29F3N2O4
null
null
(2S)-2-[4-(dimethylamino)phenyl]-3-{[(propan-2-ylidene)amino]oxy}propyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
null
null
null
InChI=1S/C41H73N11O14/c1-19(2)17-24(43)34(58)45-22(7)33(57)47-26(12-14-29(44)54)36(60)51-31(20(3)4)39(63)49-27(13-15-30(55)56)37(61)52-32(21(5)6)40(64)50-28(18-53)38(62)48-25(11-9-10-16-42)35(59)46-23(8)41(65)66/h19-28,31-32,53H,9-18,42-43H2,1-8H3,(H2,44,54)(H,45,58)(H,46,59)(H,47,57)(H,48,62)(H,49,63)(H,50,64)(H,51,60...
AVCAGECOKYQFDS-NQTAILCISA-N
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O
C41H73N11O14
CC(C)CC(N)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C)C(O)=O
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanamido]-4-carbamoylbutanamido]-3-methylbutanamido]butanoic acid
null
null
null
InChI=1S/C23H26F2O3/c1-3-13-26-19-10-9-18(20(24)21(19)25)16-5-7-17(8-6-16)23-12-11-22(4-2,14-27-23)15-28-23/h5-10H,3-4,11-15H2,1-2H3
AVCGHVMYEDHVIK-UHFFFAOYSA-N
CCCOC1=C(C(=C(C=C1)C2=CC=C(C=C2)C34CCC(CO3)(CO4)CC)F)F
C23H26F2O3
CCCOC1=C(C(=C(C=C1)C2=CC=C(C=C2)C34CCC(CO3)(CO4)CC)F)F
1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
1-{2',3'-difluoro-4'-propoxy-[1,1'-biphenyl]-4-yl}-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
null
{"us":1}
null
InChI=1S/C19H20S/c1-14-13-15(2)19(17-11-7-4-8-12-17)20-18(14)16-9-5-3-6-10-16/h3-12,14,18H,13H2,1-2H3
AVCGVSSMMQVRMP-UHFFFAOYSA-N
CC1CC(=C(SC1C2=CC=CC=C2)C3=CC=CC=C3)C
C19H20S
CC1CC(=C(SC1C2=CC=CC=C2)C3=CC=CC=C3)C
3,5-dimethyl-2,6-diphenyl-3,4-dihydro-2H-thiopyran
3,5-dimethyl-2,6-diphenyl-3,4-dihydro-2H-thiopyran
null
null
null
InChI=1S/C18H11F9N6O/c19-16(20,21)11-7-10(33-8-12(31-32-33)17(22,23)24)2-1-9(11)3-4-30-15(34)13-14(18(25,26)27)29-6-5-28-13/h1-2,5-8H,3-4H2,(H,30,34)
AVCMHRAHFMQXOD-UHFFFAOYSA-N
FC(F)(F)C1=CN(N=N1)C1=CC(=C(CCNC(=O)C2=NC=CN=C2C(F)(F)F)C=C1)C(F)(F)F
C18H11F9N6O
null
null
3-(trifluoromethyl)-N-{2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl]ethyl}pyrazine-2-carboxamide
null
null
null
InChI=1S/H3N3OSSe/c1-5-2-6(4)3-5/h(H3,1,2,3)/t5-,6?
AVCNGTHDCTUETI-PONJMXLGSA-N
N[S@@]1=N[Se](=O)N1
H3N3OSSe
null
null
(1R)-1-amino-2H-1λ⁴,3λ⁴,2,4-thiaselenadiazet-3-one
null
null
null
InChI=1S/C25H18F3NO3/c26-25(27,28)24(23(31)32,29-22(30)16-8-2-1-3-9-16)15-21-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)21/h1-14H,15H2,(H,29,30)(H,31,32)
AVCQAPVNHQTGMM-UHFFFAOYSA-N
OC(=O)C(CC1=C2C=CC=CC2=CC2=C1C=CC=C2)(NC(=O)C1=CC=CC=C1)C(F)(F)F
C25H18F3NO3
OC(=O)C(CC1=C2C=CC=CC2=CC2=C1C=CC=C2)(NC(=O)C1=CC=CC=C1)C(F)(F)F
null
2-[(anthracen-9-yl)methyl]-3,3,3-trifluoro-2-(phenylformamido)propanoic acid
null
null
null
InChI=1S/C19H12F10N4O3S2/c1-2-38(35,36)12-7-10(33-6-4-13(31-33)16(20,21)22)9-30-15(12)32-5-3-11(8-14(32)34)37-19(28,29)17(23,24)18(25,26)27/h3-9H,2H2,1H3
AVCRJHWBQRGUCA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(=N1)C(F)(F)F)N1C=CC(SC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C19H12F10N4O3S2
null
null
3'-(ethanesulfonyl)-4-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-5'-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-2H-[1,2'-bipyridin]-2-one
null
null
null
InChI=1S/C24H17ClF11N5O5S/c1-39(2)18(19(43)45-8-21(27,28)23(32,33)24(34,35)36)47-17-14(7-37-9-38-17)46-13-5-12(11(26)4-10(13)25)41-16(42)6-15(22(29,30)31)40(3)20(41)44/h4-7,9,18H,8H2,1-3H3
AVCSQBHUQBZOJH-UHFFFAOYSA-N
CN(C)C(SC1=NC=NC=C1OC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
C24H17ClF11N5O5S
null
null
2,2,3,3,4,4,4-heptafluorobutyl 2-[(5-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}pyrimidin-4-yl)sulfanyl]-2-(dimethylamino)acetate
null
null
null
InChI=1S/C15H14ClN5O2/c1-15(4-5-15)14-19-18-12-10(16)8(3-6-21(12)14)11(22)9-7-17-20(2)13(9)23/h3,6-7,23H,4-5H2,1-2H3
AVCSXZXNZKPDMH-UHFFFAOYSA-N
CN1N=CC(C(=O)C2=C(Cl)C3=NN=C(N3C=C2)C2(C)CC2)=C1O
C15H14ClN5O2
null
null
4-[8-chloro-3-(1-methylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl]-1-methyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C15H15BrN8O2/c1-17-15(25)11-9(6-10(16)21-22-11)20-14-12(26-3)8(4-5-18-14)13-19-7-24(2)23-13/h4-7H,1-3H3,(H,17,25)(H,18,20,21)/i1D3
AVCTYIFPTJJOPR-FIBGUPNXSA-N
[2H]C([2H])([2H])NC(=O)C1=C(NC2=C(OC)C(=CC=N2)C2=NN(C)C=N2)C=C(Br)N=N1
C15H15BrN8O2
null
null
6-bromo-4-{[3-methoxy-4-(1-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}-N-(²H₃)methylpyridazine-3-carboxamide
null
null
null
InChI=1S/C31H27N5O2/c1-36-13-12-23-8-10-28(16-27(23)20-36)35-31(38)25-7-3-5-22(15-25)18-34-30(37)26-9-11-29(33-19-26)24-6-2-4-21(14-24)17-32/h2-11,14-16,19H,12-13,18,20H2,1H3,(H,34,37)(H,35,38)
AVCZTAYFQCNLLG-UHFFFAOYSA-N
CN1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=CC(=C3)CNC(=O)C4=CN=C(C=C4)C5=CC=CC(=C5)C#N
C31H27N5O2
CN1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=CC(=C3)CNC(=O)C4=CN=C(C=C4)C5=CC=CC(=C5)C#N
6-(3-cyanophenyl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]pyridine-3-carboxamide
6-(3-cyanophenyl)-N-({3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl}methyl)pyridine-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002955","CHEMONTID:0002253","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0003899","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:000...
null
null
InChI=1S/C20H25NO6/c1-24-16-8-7-14(11-18(16)27-13-19(22)23)9-10-21-12-15-5-4-6-17(25-2)20(15)26-3/h4-8,11,21H,9-10,12-13H2,1-3H3,(H,22,23)
AVDBQOITJVYDKE-UHFFFAOYSA-N
COC1=CC=CC(CNCCC2=CC(OCC(O)=O)=C(OC)C=C2)=C1OC
C20H25NO6
null
null
2-[5-(2-{[(2,3-dimethoxyphenyl)methyl]amino}ethyl)-2-methoxyphenoxy]acetic acid
null
null
null
InChI=1S/C15H7F7N4OS/c16-9-4-23-3-8(10-5-24-6-28-10)11(9)12(14(17,18)19)7-1-25-13(26-2-7)27-15(20,21)22/h1-6,12H
AVDCCCMHGSWYCE-UHFFFAOYSA-N
FC1=C(C(C2=CN=C(OC(F)(F)F)N=C2)C(F)(F)F)C(=CN=C1)C1=CN=CS1
C15H7F7N4OS
FC1=C(C(C2=CN=C(OC(F)(F)F)N=C2)C(F)(F)F)C(=CN=C1)C1=CN=CS1
null
5-{2,2,2-trifluoro-1-[3-fluoro-5-(1,3-thiazol-5-yl)pyridin-4-yl]ethyl}-2-(trifluoromethoxy)pyrimidine
null
null
null
InChI=1S/C52H68N12O19/c1-3-25(2)43(63-44(74)29(53)17-27-22-55-30-13-8-7-12-28(27)30)50(80)60-34(20-41(70)71)51(81)64-15-9-14-37(64)49(79)59-31(16-26-10-5-4-6-11-26)46(76)58-32(18-38(54)66)45(75)56-23-39(67)57-33(19-40(68)69)47(77)62-36(24-65)48(78)61-35(52(82)83)21-42(72)73/h4-8,10-13,22,25,29,31-37,43,55,65H,3,9,14-21...
AVDCOKPODYBDQY-XKJPKWOKSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O
C52H68N12O19
CCC(C)C(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(CO)C(=O)NC(CC(O)=O)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-carbamoylpropanamido]acetamido}-3-carboxypropanamido]-3-hydroxypropanamido]butanedioic acid
null
null
null
InChI=1S/C8H14F3NO4S/c1-5(2)7(4-16-6(3)13)12-17(14,15)8(9,10)11/h5,7,12H,4H2,1-3H3/t7-/m1/s1
AVDHDUQUBSJHHH-SSDOTTSWSA-N
CC(C)[C@@H](COC(C)=O)N[S](=O)(=O)C(F)(F)F
C8H14F3NO4S
null
null
(2S)-3-methyl-2-(trifluoromethanesulfonamido)butyl acetate
null
null
null
InChI=1S/C13H20N4O7/c1-6(2)22-13-11(16-20)10(15-17-14)12(23-8(4)19)9(24-13)5-21-7(3)18/h6,9-10,12-13,20H,5H2,1-4H3/b16-11+/t9-,10+,12-,13+/m1/s1
AVDHJAAEBBRGPE-UVJQISPQSA-N
CC(C)O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])\C1=N/O
C13H20N4O7
CC(C)OC1OC(COC(C)=O)C(OC(C)=O)C(N=[N+]=[N-])C1=NO
null
[(2R,3S,4S,5E,6S)-3-(acetyloxy)-4-azido-5-(hydroxyimino)-6-(propan-2-yloxy)oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C21H15ClF6N8O3/c22-11-3-1-10(2-4-11)17-33-35(19(39)34(17)8-14(37)21(26,27)28)9-15-31-18(16(29)38)36(32-15)13-7-30-6-5-12(13)20(23,24)25/h1-7,14,37H,8-9H2,(H2,29,38)/t14-/m0/s1
AVDIUHJZOMPRDE-AWEZNQCLSA-N
C1=CC(=CC=C1C2=NN(C(=O)N2C[C@@H](C(F)(F)F)O)CC3=NN(C(=N3)C(=O)N)C4=C(C=CN=C4)C(F)(F)F)Cl
C21H15ClF6N8O3
C1=CC(=CC=C1C2=NN(C(=O)N2CC(C(F)(F)F)O)CC3=NN(C(=N3)C(=O)N)C4=C(C=CN=C4)C(F)(F)F)Cl
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-triazole-3-carboxamide
3-{[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-1-[4-(trifluoromethyl)pyridin-3-yl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C112H173N31O37S2/c1-53(2)40-70(133-98(166)68(35-39-182-11)130-110(178)90(58(9)146)143-108(176)80(52-145)141-105(173)75(45-83(117)151)138-104(172)76(46-84(118)152)139-109(177)89(55(5)6)142-99(167)66(21-17-37-121-112(119)120)127-93(161)64(114)34-38-181-10)94(162)122-49-85(153)124-56(7)91(159)140-79(51-144)95(163...
AVDQOACTXHITPZ-DACMSPCCSA-N
CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C...
C112H173N31O37S2
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-...
null
null
null
InChI=1S/C12H15F3N4O3S/c1-19-8(10-16-11(22-18-10)12(13,14)15)5-7(17-19)3-4-23-6-9(20)21-2/h8H,3-6H2,1-2H3
AVDRVZSQKZEHTD-UHFFFAOYSA-N
COC(=O)CSCCC1=NN(C)C(C1)C1=NOC(=N1)C(F)(F)F
C12H15F3N4O3S
null
null
methyl 2-[(2-{1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4,5-dihydro-1H-pyrazol-3-yl}ethyl)sulfanyl]acetate
null
null
null
InChI=1S/C14H23N3S2/c1-2-3-4-7-18-14-13(16-19-17-14)11-8-10-5-6-12(11)15-9-10/h10-12,15H,2-9H2,1H3/t10-,11-,12+/m0/s1
AVDURPQVWQCPBW-LDIWCFHQSA-N
[H][C@@]12CC[C@@]([H])(NC1)[C@H](C2)C1=NSN=C1SCCCCC
C14H23N3S2
[H]C12CCC([H])(NC1)C(C2)C1=NSN=C1SCCCCC
null
(1R,4S,6S)-6-[4-(pentylsulfanyl)-1,2,5-thiadiazol-3-yl]-2-azabicyclo[2.2.2]octane
null
null
null
InChI=1S/C24H17ClF3NO2/c25-16-7-10-23(28)20(13-16)18(21(14-29)19-3-1-2-4-22(19)27)11-12-31-24(30)15-5-8-17(26)9-6-15/h1-10,13,18,21H,11-12H2/t18-,21-/m1/s1
AVDVLDPKMPUDSK-PUUMMNGOSA-N
FC1=CC=C(C=C1)C(=O)OCC[C@@H]([C@@H](C#N)C1=C(F)C=CC=C1)C1=C(F)C=CC(Cl)=C1
C24H17ClF3NO2
FC1=CC=C(C=C1)C(=O)OCCC(C(C#N)C1=C(F)C=CC=C1)C1=C(F)C=CC(Cl)=C1
null
(3S,4R)-3-(5-chloro-2-fluorophenyl)-4-cyano-4-(2-fluorophenyl)butyl 4-fluorobenzoate
null
null
null
InChI=1S/C21H16Cl5NO3/c22-14-5-3-13(4-6-14)19-10-15(27-30-19)2-1-8-29-21-17(23)11-16(12-18(21)24)28-9-7-20(25)26/h3-7,10-12H,1-2,8-9H2
AVEALEAETZMRGI-UHFFFAOYSA-N
ClC(Cl)=CCOC1=CC(Cl)=C(OCCCC2=NOC(=C2)C2=CC=C(Cl)C=C2)C(Cl)=C1
C21H16Cl5NO3
ClC(Cl)=CCOC1=CC(Cl)=C(OCCCC2=NOC(=C2)C2=CC=C(Cl)C=C2)C(Cl)=C1
null
5-(4-chlorophenyl)-3-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propyl)-1,2-oxazole
null
null
null