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/C22H25FO5/c1-14(24)27-19-12-18(9-5-15-3-7-17(23)8-4-15)28-21(13-19)16-6-10-20(25)22(11-16)26-2/h3-4,6-8,10-11,18-19,21,25H,5,9,12-13H2,1-2H3/t18-,19+,21-/m0/s1
AAKYACVMGYBPPL-ZVDOUQERSA-N
COC1=C(O)C=CC(=C1)[C@@H]1C[C@@H](C[C@H](CCC2=CC=C(F)C=C2)O1)OC(C)=O
C22H25FO5
null
null
(2S,4R,6S)-2-[2-(4-fluorophenyl)ethyl]-6-(4-hydroxy-3-methoxyphenyl)oxan-4-yl acetate
null
null
null
InChI=1S/C15H15ClN2OS/c16-10-4-6-11(7-5-10)17-15(19)18-13-2-1-3-14-12(13)8-9-20-14/h4-9,13H,1-3H2,(H2,17,18,19)
AAKZDMMPGDIQDQ-UHFFFAOYSA-N
ClC1=CC=C(NC(=O)NC2CCCC3=C2C=CS3)C=C1
C15H15ClN2OS
ClC1=CC=C(NC(=O)NC2CCCC3=C2C=CS3)C=C1
null
1-(4-chlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
null
null
null
InChI=1S/C22H26N2O4S/c1-13-19(23-22(29-13)24-21(27)14-3-2-4-14)9-10-28-17-7-8-18-15(11-17)5-6-16(18)12-20(25)26/h7-8,11,14,16H,2-6,9-10,12H2,1H3,(H,25,26)(H,23,24,27)/t16-/m0/s1
AALAPHKZGGZDTK-INIZCTEOSA-N
CC1=C(N=C(S1)NC(=O)C2CCC2)CCOC3=CC4=C(C=C3)[C@@H](CC4)CC(=O)O
C22H26N2O4S
CC1=C(N=C(S1)NC(=O)C2CCC2)CCOC3=CC4=C(C=C3)C(CC4)CC(=O)O
2-[(1S)-5-[2-[2-(cyclobutanecarbonylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
2-[(1S)-5-[2-(2-cyclobutaneamido-5-methyl-1,3-thiazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
null
null
null
InChI=1S/C41H55N3O10S2/c1-40(2,3)53-37(47)42-15-9-12-30(43-38(48)54-41(4,5)6)36(46)51-16-10-11-26-21-32(27-19-28(49-7)22-29(20-27)50-8)52-33(26)23-34-35(45)44(39(55)56-34)31-18-24-13-14-25(31)17-24/h19-25,30-31H,9-18H2,1-8H3,(H,42,47)(H,43,48)/b34-23-/t24?,25?,30-,31?/m0/s1
AALARWVYCSZEMR-MUABIHTDSA-N
CC(C)(C)OC(=O)NCCC[C@@H](C(=O)OCCCC1=C(OC(=C1)C2=CC(=CC(=C2)OC)OC)/C=C\3/C(=O)N(C(=S)S3)C4CC5CCC4C5)NC(=O)OC(C)(C)C
C41H55N3O10S2
CC(C)(C)OC(=O)NCCCC(C(=O)OCCCC1=C(OC(=C1)C2=CC(=CC(=C2)OC)OC)C=C3C(=O)N(C(=S)S3)C4CC5CCC4C5)NC(=O)OC(C)(C)C
3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
3-(2-{[(5Z)-3-{bicyclo[2.2.1]heptan-2-yl}-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-5-(3,5-dimethoxyphenyl)furan-3-yl)propyl (2S)-2,5-bis({[(tert-butoxy)carbonyl]amino})pentanoate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0000051","CHEMONTID:0001564","CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0001923","CHEMONTID:0001162","CHEMONTID:0004722","CHEMONTID:0000076","CHEMONTID:0004...
{"us":2}
null
InChI=1S/C17H19F3N4OS/c1-4-11(10-17(18,19)20)22-14-9-12(25)15(23-24(14)3)16-13(26-5-2)7-6-8-21-16/h6-9H,4-5,10H2,1-3H3
AALBYIOTDAYVOO-UHFFFAOYSA-N
CCSC1=C(N=CC=C1)C1=NN(C)C(=CC1=O)N=C(CC)CC(F)(F)F
C17H19F3N4OS
null
null
3-[3-(ethylsulfanyl)pyridin-2-yl]-1-methyl-6-[(1,1,1-trifluoropentan-3-ylidene)amino]-1,4-dihydropyridazin-4-one
null
null
null
InChI=1S/C15H23N/c1-2-3-4-5-6-10-13-16-14-15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
AALHPZGQEHBZET-UHFFFAOYSA-N
CCCCCCCCN=CC1=CC=CC=C1
C15H23N
CCCCCCCCN=CC1=CC=CC=C1
N-octyl-1-phenylmethanimine
octyl(phenylmethylidene)amine
{"alternativeParents":["CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Shiff base","Organic 1,3-dipolar compound","Pr...
{"ca":1,"ep":3,"gb":2,"in":1,"us":2,"wo":6}
null
InChI=1S/C25H26ClFN4O3/c1-6-16-8-7-9-21(31-25(32)30(5)28-29-31)18(16)12-33-22-11-20(26)17(10-15(22)4)19-13-34-24(14(2)3)23(19)27/h7-11,13-14H,6,12H2,1-5H3
AALJZKGEHDIQMP-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=COC(C(C)C)=C2F)C(Cl)=C1
C25H26ClFN4O3
null
null
1-[2-({5-chloro-4-[4-fluoro-5-(propan-2-yl)furan-3-yl]-2-methylphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21F2N3O3S/c1-3-31(29)8-7-30-21(28)10-18(17-5-4-6-20(23)22(17)24)19(12-26)16-9-15(11-25)14(2)27-13-16/h4-6,9,13,18-19H,3,7-8,10H2,1-2H3/t18-,19-,31?/m0/s1
AALLLVSXARPRML-SUVMZSKXSA-N
CC[S](=O)CCOC(=O)C[C@H]([C@@H](C#N)C1=CN=C(C)C(=C1)C#N)C1=C(F)C(F)=CC=C1
C22H21F2N3O3S
null
null
2-(ethanesulfinyl)ethyl (3R,4R)-4-cyano-4-(5-cyano-6-methylpyridin-3-yl)-3-(2,3-difluorophenyl)butanoate
null
null
null
InChI=1S/C22H17ClN2O/c23-19-11-5-4-10-17(19)21(25-16-8-2-1-3-9-16)18-13-12-15-7-6-14-24-20(15)22(18)26/h1-14,21,25-26H
AALOFIKZDHPCRX-UHFFFAOYSA-N
OC1=C(C=CC2=C1N=CC=C2)C(NC1=CC=CC=C1)C1=C(Cl)C=CC=C1
C22H17ClN2O
null
null
7-[(2-chlorophenyl)(phenylamino)methyl]quinolin-8-ol
null
null
null
InChI=1S/C13H25NO/c1-4-6-7-8-10-14-12(3)11-13(15)9-5-2/h4-11H2,1-3H3
AALQYECQHIPUEX-UHFFFAOYSA-N
CCCCCCN=C(C)CC(=O)CCC
C13H25NO
CCCCCCN=C(C)CC(=O)CCC
2-hexyliminoheptan-4-one
2-(hexylimino)heptan-4-one
null
null
null
InChI=1S/C9H18N2O/c1-3-10-6-5-9(12)11(4-2)8-7-10/h3-8H2,1-2H3
AALRVWMGGMRIER-UHFFFAOYSA-N
CCN1CCC(=O)N(CC1)CC
C9H18N2O
CCN1CCC(=O)N(CC1)CC
1,4-diethyl-1,4-diazepan-5-one
1,4-diethyl-1,4-diazepan-5-one
null
{"ep":1}
null
InChI=1S/C7H8O4/c1-3-10-6(8)5-7(9)11-4-2/h3-4H,1-2,5H2
AALXAILNCMAJFZ-UHFFFAOYSA-N
C=COC(=O)CC(=O)OC=C
C7H8O4
C=COC(=O)CC(=O)OC=C
bis(ethenyl) propanedioate
1,3-diethenyl propanedioate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000133","CHEMONTID:0002354","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["1,3-dicarbonyl compound","Dicarboxylic acid or derivatives","Enol ester","Carboxylic acid ester","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxyge...
{"fi":1,"tw":8,"in":5,"jp":4,"wo":45,"cn":32,"ep":72,"gb":8,"fr":3,"ca":19,"nl":2,"us":109}
null
InChI=1S/C15H23N5O3/c1-11(21)17-12-9-16-10-13(18-12)19-5-7-20(8-6-19)14(22)23-15(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,18,21)
AALYSTAUOSDELL-UHFFFAOYSA-N
CC(=O)NC1=CN=CC(=N1)N1CCN(CC1)C(=O)OC(C)(C)C
C15H23N5O3
CC(=O)NC1=NC(=CN=C1)N2CCN(CC2)C(=O)OC(C)(C)C
tert-butyl 4-(6-acetamidopyrazin-2-yl)piperazine-1-carboxylate
tert-butyl 4-(6-acetamidopyrazin-2-yl)piperazine-1-carboxylate
{"alternativeParents":["CHEMONTID:0002410","CHEMONTID:0004506","CHEMONTID:0003901","CHEMONTID:0001694","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003359","...
{"ca":1}
null
InChI=1S/C13H17F3N4O3S/c1-9(2)8-24(21,22)5-3-4-20-7-10(6-17-20)11-18-12(23-19-11)13(14,15)16/h6-7,9H,3-5,8H2,1-2H3
AALYZOQQRQVGEU-UHFFFAOYSA-N
CC(C)C[S](=O)(=O)CCCN1C=C(C=N1)C1=NOC(=N1)C(F)(F)F
C13H17F3N4O3S
null
null
3-{1-[3-(2-methylpropanesulfonyl)propyl]-1H-pyrazol-4-yl}-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C22H17Cl2F3N4O3S3/c1-30-21(32)31(29-28-30)15-5-4-6-17(35-2)12(15)10-33-16-8-13(23)11(7-14(16)24)18-9-19(36-3)20(37-18)34-22(25,26)27/h4-9H,10H2,1-3H3
AALZPXVQFYRNOP-UHFFFAOYSA-N
CSC1=C(OC(F)(F)F)SC(=C1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1Cl
C22H17Cl2F3N4O3S3
null
null
1-[2-({2,5-dichloro-4-[4-(methylsulfanyl)-5-(trifluoromethoxy)thiophen-2-yl]phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H17F6NO2S/c1-19-10-12-24(13-11-19)36(34,35)33(16-14-21-6-3-9-23(18-21)26(30,31)32)15-4-7-20-5-2-8-22(17-20)25(27,28)29/h2-3,5-6,8-13,17-18H,15H2,1H3
AAMHTXWDDVFBQC-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(CC#CC1=CC(=CC=C1)C(F)(F)F)C#CC1=CC(=CC=C1)C(F)(F)F
C26H17F6NO2S
null
null
4-methyl-N-{2-[3-(trifluoromethyl)phenyl]ethynyl}-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}benzene-1-sulfonamide
null
null
null
InChI=1S/C22H21NO4S/c1-14-21(28-20(23-14)13-27-19-9-10-26-12-19)18-4-2-3-17(11-18)15-5-7-16(8-6-15)22(24)25/h2-8,11,19H,9-10,12-13H2,1H3,(H,24,25)
AAMJWSKGBZAGKK-UHFFFAOYSA-N
CC1=C(SC(=N1)COC2CCOC2)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)O
C22H21NO4S
CC1=C(SC(=N1)COC2CCOC2)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)O
4-[3-[4-methyl-2-(oxolan-3-yloxymethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
3'-{4-methyl-2-[(oxolan-3-yloxy)methyl]-1,3-thiazol-5-yl}-[1,1'-biphenyl]-4-carboxylic acid
null
null
null
InChI=1S/C37H49BN2O5/c1-22(2)18-33(38-44-32-20-23-19-31(36(23,3)4)37(32,5)45-38)40-34(41)28-16-10-11-17-30(28)39-35(42)43-21-29-26-14-8-6-12-24(26)25-13-7-9-15-27(25)29/h6-9,12-15,22-23,28-33H,10-11,16-21H2,1-5H3,(H,39,42)(H,40,41)/t23-,28+,30+,31-,32+,33-,37-/m0/s1
AAMVKOJKTZVKMV-XOZDGNSWSA-N
[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CC(C)C)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
C37H49BN2O5
null
null
(9H-fluoren-9-yl)methyl N-[(1R,2R)-2-{[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decan-4-yl]butyl]carbamoyl}cyclohexyl]carbamate
null
null
null
InChI=1S/C20H15F3O4.C20H24N2O2/c1-11(24)9-15(12-5-4-6-13(10-12)20(21,22)23)17-18(25)14-7-2-3-8-16(14)27-19(17)26;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h2-8,10,15,25H,9H2,1H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t15-;13-,14-,19+,20-/m00/s1
AAMYHOHHHJMOHD-JXBYTWRBSA-N
[H][C@@]12CC[N@@](C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=CC=NC2=C1C=C(OC)C=C2.CC(=O)C[C@@H](C1=CC(=CC=C1)C(F)(F)F)C1=C(O)C2=CC=CC=C2OC1=O
C40H39F3N2O6
null
null
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol; 4-hydroxy-3-[(1S)-3-oxo-1-[3-(trifluoromethyl)phenyl]butyl]-2H-chromen-2-one
null
null
null
InChI=1S/C56H86N18O16/c1-29(2)21-37(69-42(77)26-64-41(76)25-65-49(84)36(71-47(82)31(5)57)14-10-20-63-56(60)61)50(85)67-27-43(78)68-35(13-9-19-62-55(58)59)48(83)66-28-44(79)70-38(23-33-15-17-34(75)18-16-33)51(86)72-39(22-32-11-7-6-8-12-32)52(87)73-40(24-45(80)81)53(88)74-46(30(3)4)54(89)90/h6-8,11-12,15-18,29-31,35-40,4...
AAMYILJIBHOMTK-SPYRYGQCSA-N
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C56H86N18O16
CC(C)CC(NC(=O)CNC(=O)CNC(=O)C(CCCNC(N)=N)NC(=O)C(C)N)C(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(C(C)C)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]acetamido}acetamido)-4-methylpentanamido]acetamido}-5-carbamimidamidopentanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-carboxypropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C17H14BrF2N3O/c1-10-6-11(2)23(9-10)15-13(16(19)20)4-3-5-14(15)24-17-21-7-12(18)8-22-17/h3-9,16H,1-2H3
AANFHTWNNQOBDZ-UHFFFAOYSA-N
CC1=CN(C(C)=C1)C1=C(OC2=NC=C(Br)C=N2)C=CC=C1C(F)F
C17H14BrF2N3O
null
null
5-bromo-2-[3-(difluoromethyl)-2-(2,4-dimethyl-1H-pyrrol-1-yl)phenoxy]pyrimidine
null
null
null
InChI=1S/C22H23F3N2O4/c1-13(2)14-4-3-5-15(12-14)18-10-11-26-20(28)19(18)21(29)27-31-17-8-6-16(7-9-17)30-22(23,24)25/h3-9,12-13,18-19H,10-11H2,1-2H3,(H,26,28)(H,27,29)
AANGIWXQVJAUAH-UHFFFAOYSA-N
CC(C)C1=CC=CC(=C1)C1CCNC(=O)C1C(=O)NOC1=CC=C(OC(F)(F)F)C=C1
C22H23F3N2O4
null
null
2-oxo-4-[3-(propan-2-yl)phenyl]-N-[4-(trifluoromethoxy)phenoxy]piperidine-3-carboxamide
null
null
null
InChI=1S/C37H39ClF5N9O4/c1-48-28(25-7-6-23(30(39)31(25)40)26-20-51(11-8-29(44)53)47-32(26)37(41,42)43)19-45-33(48)34(54)46-22-4-5-24(27(38)18-22)36(56)50-14-12-49(13-15-50)35(55)21-9-16-52(2,3)17-10-21/h4-7,18-21H,8-17H2,1-3H3,(H2-,44,46,53,54,56)/p+1
AANJPKJQEMEWJV-UHFFFAOYSA-O
CN1C(=CN=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCN(CC3)C(=O)C4CC[N+](CC4)(C)C)Cl)C5=C(C(=C(C=C5)C6=CN(N=C6C(F)(F)F)CCC(=O)N)F)F
C37H40ClF5N9O4
CN1C(=CN=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCN(CC3)C(=O)C4CC[N+](CC4)(C)C)Cl)C5=C(C(=C(C=C5)C6=CN(N=C6C(F)(F)F)CCC(=O)N)F)F
5-[4-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
4-{4-[4-(5-{4-[1-(2-carbamoylethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-difluorophenyl}-1-methyl-1H-imidazole-2-amido)-2-chlorobenzoyl]piperazine-1-carbonyl}-1,1-dimethylpiperidin-1-ium
null
null
null
InChI=1S/C32H26N3O2P/c1-25-12-22-32(23-13-25)38(30-8-4-2-5-9-30,31-10-6-3-7-11-31)24-26-14-16-27(17-15-26)33-34-28-18-20-29(21-19-28)35(36)37/h2-24H,1H3
AANMLZVTKGLANT-UHFFFAOYSA-N
CC1=CC=C(C=C1)[P](=CC1=CC=C(C=C1)N=NC1=CC=C(C=C1)[N](=O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
C32H26N3O2P
null
null
(4-{[(4-methylphenyl)diphenyl-λ⁵-phosphanylidene]methyl}phenyl)(4-nitrophenyl)diazene
null
null
null
InChI=1S/C27H31F3N4O3/c1-17(35)33-11-9-24(31-27(37)32-25-8-7-21(29)14-23(25)30)22(16-33)26(36)34-10-3-5-19(15-34)12-18-4-2-6-20(28)13-18/h2,4,6-8,13-14,19,22,24H,3,5,9-12,15-16H2,1H3,(H2,31,32,37)
AANQHBYZUMCDPJ-UHFFFAOYSA-N
CC(=O)N1CCC(NC(=O)NC2=C(F)C=C(F)C=C2)C(C1)C(=O)N1CCCC(CC2=CC(F)=CC=C2)C1
C27H31F3N4O3
null
null
3-(1-acetyl-3-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-4-yl)-1-(2,4-difluorophenyl)urea
null
null
null
InChI=1S/C23H16F5N5O3S/c1-2-37(35,36)20-19(30-18-10-15(8-9-31(18)20)14-6-4-3-5-7-14)33-12-16-11-29-17(13-32(16)21(33)34)22(24,25)23(26,27)28/h3-13H,2H2,1H3
AANRRLCTGCCXMT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=CC=C1)N1C=C2C=NC(=CN2C1=O)C(F)(F)C(F)(F)F
C23H16F5N5O3S
null
null
2-[3-(ethanesulfonyl)-7-phenylimidazo[1,2-a]pyridin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)-2H,3H-imidazo[1,5-a]pyrazin-3-one
null
null
null
InChI=1S/C19H16ClFN4O5/c1-19(2,3)18(27)30-15-12(11-9(21)5-6-10(13(11)20)25(28)29)17(26)24(4)16-14(15)22-7-8-23-16/h5-8H,1-4H3
AANVEKVPXCRSON-UHFFFAOYSA-N
CN1C(=O)C(=C(OC(=O)C(C)(C)C)C2=NC=CN=C12)C1=C(Cl)C(=CC=C1F)[N](=O)=O
C19H16ClFN4O5
null
null
7-(2-chloro-6-fluoro-3-nitrophenyl)-5-methyl-6-oxo-5H,6H-pyrido[2,3-b]pyrazin-8-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C20H26N6O6/c1-24(29)17(27)18(32-20(28)22-9-15-5-3-2-4-6-15)26-14-31-13-25(19(26)23-12-21)10-16-7-8-30-11-16/h2-6,16,18,29H,7-11,13-14H2,1H3,(H,22,28)/b23-19+
AANVMLBDKXFBDE-FCDQGJHFSA-N
CN(O)C(=O)C(OC(=O)NCC1=CC=CC=C1)N1COCN(CC2CCOC2)\C1=N/C#N
C20H26N6O6
null
null
[(4E)-4-(cyanoimino)-5-[(oxolan-3-yl)methyl]-1,3,5-oxadiazinan-3-yl][hydroxy(methyl)carbamoyl]methyl N-benzylcarbamate
null
null
null
InChI=1S/C143H193N31O48S/c1-8-70(4)116(170-130(208)93(56-77-31-39-82(181)40-32-77)159-131(209)101(67-176)166-127(205)94(58-79-63-148-86-23-13-12-21-84(79)86)160-132(210)100(66-175)165-122(200)87(43-46-110(187)188)153-120(198)85(145)22-14-15-49-144)138(216)169-115(69(2)3)137(215)154-88(44-47-111(189)190)123(201)171-118(...
AANWDKFUOZSLHL-VUGLVNNUSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N...
C143H193N31O48S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S,3R)-2-{2-[(2S)-3-carbamoyl-2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-{[(2S)-1-[(2S,3R)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2,6-diaminohexanamido]butanamido]-3-hydroxypropanamido]-3-(1H...
null
null
null
InChI=1S/4CO.Cl.Fe/c4*1-2;;/q;;;;-1;
AANXZYAQMRRAGN-UHFFFAOYSA-N
[Cl-][Fe](C#[O])(C#[O])(C#[O])C#[O]
C4ClFeO4
null
null
[tetrakis(hydroxymethyl)ferrio]-λ³-chloranidyl
null
null
null
InChI=1S/C17H14ClFN4O/c18-14-8-20-17(21-9-14)24-16-5-11(6-19)1-4-15(16)23-10-13(7-22-23)12-2-3-12/h1,4-5,7-10,12H,2-3,6H2
AANZGECAUNHBRQ-UHFFFAOYSA-N
FCC1=CC(OC2=NC=C(Cl)C=N2)=C(C=C1)N1C=C(C=N1)C1CC1
C17H14ClFN4O
null
null
5-chloro-2-[2-(4-cyclopropyl-1H-pyrazol-1-yl)-5-(fluoromethyl)phenoxy]pyrimidine
null
null
null
InChI=1S/C27H29Cl2N3O5/c1-16(2)15-32(17(3)23-8-5-13-37-23)27(36)31-22(26(34)35)14-18-9-11-19(12-10-18)30-25(33)24-20(28)6-4-7-21(24)29/h4-13,16-17,22H,14-15H2,1-3H3,(H,30,33)(H,31,36)(H,34,35)/t17?,22-/m0/s1
AAOALQVVGLUOCS-UGNFMNBCSA-N
CC(C)CN(C(C)C1=CC=CO1)C(=O)N[C@@H](CC1=CC=C(NC(=O)C2=C(Cl)C=CC=C2Cl)C=C1)C(O)=O
C27H29Cl2N3O5
CC(C)CN(C(C)C1=CC=CO1)C(=O)NC(CC1=CC=C(NC(=O)C2=C(Cl)C=CC=C2Cl)C=C1)C(O)=O
null
(2S)-3-[4-(2,6-dichlorobenzamido)phenyl]-2-({[1-(furan-2-yl)ethyl](2-methylpropyl)carbamoyl}amino)propanoic acid
null
null
null
InChI=1S/C9H12N4S2/c1-3-7(12-13-9(14)15-2)8-5-4-6-10-11-8/h4-6H,3H2,1-2H3,(H,13,14)/b12-7+
AAOFSFUVIXDLJN-KPKJPENVSA-N
CC\C(=N/NC(=S)SC)C1=CC=CN=N1
C9H12N4S2
CCC(=NNC(=S)SC)C1=CC=CN=N1
methyl N-[(E)-1-pyridazin-3-ylpropylideneamino]carbamodithioate
(E)-{[(methylsulfanyl)methanethioyl]amino}[1-(pyridazin-3-yl)propylidene]amine
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000074","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0000074","substituents":["P...
null
null
InChI=1S/C26H29Cl2N3O3/c1-2-3-7-12-29-26(33)30-13-14-31-22(16-30)24(34-17-18-8-5-4-6-9-18)23(25(31)32)20-11-10-19(27)15-21(20)28/h4-6,8-11,15,22H,2-3,7,12-14,16-17H2,1H3,(H,29,33)
AAOGUKVIYFLAFV-UHFFFAOYSA-N
CCCCCNC(=O)N1CCN2C(C1)C(OCC1=CC=CC=C1)=C(C2=O)C1=C(Cl)C=C(Cl)C=C1
C26H29Cl2N3O3
null
null
8-(benzyloxy)-7-(2,4-dichlorophenyl)-6-oxo-N-pentyl-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C26H18N6O2/c1-32-13-22(21(11-25(32)33)26-29-15-28-16-30-26)18-7-9-24(19(10-18)12-27)34-14-20-8-6-17-4-2-3-5-23(17)31-20/h2-11,13,15-16H,14H2,1H3
AAOHMRPFXBIHIR-UHFFFAOYSA-N
CN1C=C(C2=CC(C#N)=C(OCC3=NC4=C(C=CC=C4)C=C3)C=C2)C(=CC1=O)C1=NC=NC=N1
C26H18N6O2
CN1C=C(C2=CC(C#N)=C(OCC3=NC4=C(C=CC=C4)C=C3)C=C2)C(=CC1=O)C1=NC=NC=N1
null
5-[1-methyl-6-oxo-4-(1,3,5-triazin-2-yl)-1,6-dihydropyridin-3-yl]-2-[(quinolin-2-yl)methoxy]benzonitrile
null
null
null
InChI=1S/C25H43NO3/c1-7-18-28-25(27)29-24-20(6)22(9-3)26-23(10-4)21(24)17-15-13-11-12-14-16-19(5)8-2/h19H,7-18H2,1-6H3
AAOIUSASXZQZBQ-UHFFFAOYSA-N
CCCOC(=O)OC1=C(C)C(CC)=NC(CC)=C1CCCCCCCC(C)CC
C25H43NO3
null
null
2,6-diethyl-3-methyl-5-(8-methyldecyl)pyridin-4-yl propyl carbonate
null
null
null
InChI=1S/C25H21F4N5O5S/c1-3-40(36,37)24-22(31-20-5-4-15(12-33(20)24)38-14-6-8-30-9-7-14)34-13-32(2)18-11-19(39-25(28)29)17(21(26)27)10-16(18)23(34)35/h4-12,21,25H,3,13H2,1-2H3
AAOJPAPNKCZASX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(OC3=CC=NC=C3)=CN12)N1CN(C)C2=CC(OC(F)F)=C(C=C2C1=O)C(F)F
C25H21F4N5O5S
null
null
7-(difluoromethoxy)-6-(difluoromethyl)-3-[3-(ethanesulfonyl)-6-(pyridin-4-yloxy)imidazo[1,2-a]pyridin-2-yl]-1-methyl-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C20H13NO3/c1-12(22)21-17(13-7-3-2-4-8-13)11-16-18(21)20(24)15-10-6-5-9-14(15)19(16)23/h2-11H,1H3
AAOKJFZNYAUYGI-UHFFFAOYSA-N
CC(=O)N1C(=CC2=C1C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4
C20H13NO3
CC(=O)N1C(=CC2=C1C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4
1-acetyl-2-phenylbenzo[f]indole-4,9-dione
1-acetyl-2-phenyl-1H,4H,9H-benzo[f]indole-4,9-dione
null
null
null
InChI=1S/C11H15N.ClH/c12-11(10-7-4-8-10)9-5-2-1-3-6-9;/h1-3,5-6,10-11H,4,7-8,12H2;1H/t11-;/m1./s1
AAOLJOPKUMMRSZ-RFVHGSKJSA-N
C1CC(C1)[C@@H](C2=CC=CC=C2)N.Cl
C11H16ClN
C1CC(C1)C(C2=CC=CC=C2)N.Cl
(S)-cyclobutyl(phenyl)methanamine;hydrochloride
(1S)-1-cyclobutyl-1-phenylmethanamine hydrochloride
null
{"jp":1,"wo":1,"cn":1,"ep":1,"us":4}
null
InChI=1S/C61H41NO2/c1-4-18-42(19-5-1)43-34-38-47(39-35-43)62(48-40-36-45(37-41-48)50-26-16-27-52-51-24-10-13-31-56(51)64-60(50)52)59-49(44-20-6-2-7-21-44)25-17-30-55(59)61(46-22-8-3-9-23-46)53-28-11-14-32-57(53)63-58-33-15-12-29-54(58)61/h1-41H
AAOLRBQFGDYCGP-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1(C2=CC=CC=C2)C2=CC=CC=C2OC2=CC=CC=C12
C61H41NO2
null
null
N-{[1,1'-biphenyl]-4-yl}-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-3-(9-phenyl-9H-xanthen-9-yl)-[1,1'-biphenyl]-2-amine
null
null
null
InChI=1S/C30H42N2O3/c1-2-10-28(29(33)34)32-22-26(27(23-32)25-14-7-4-8-15-25)21-31-19-17-30(35,18-20-31)16-9-13-24-11-5-3-6-12-24/h3-8,11-12,14-15,26-28,35H,2,9-10,13,16-23H2,1H3,(H,33,34)/t26-,27+,28?/m0/s1
AAOMHCUSOMEGAV-MDEZFMAYSA-N
CCCC(N1C[C@H](CN2CCC(O)(CCCC3=CC=CC=C3)CC2)[C@H](C1)C1=CC=CC=C1)C(O)=O
C30H42N2O3
CCCC(N1CC(CN2CCC(O)(CCCC3=CC=CC=C3)CC2)C(C1)C1=CC=CC=C1)C(O)=O
2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]pentanoic acid
2-[(3S,4S)-3-{[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl]pentanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002404","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0003449","CHEMONTID:0002279","CHEMONTID:0001670","CHEMONTID:0000090","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000...
null
null
InChI=1S/C27H27N3O2/c1-19(31)30-23-15-9-8-14-21(23)22(18-20-12-6-5-7-13-20)27(30,24-16-10-11-17-28-24)25(32)29-26(2,3)4/h5-18H,1-4H3,(H,29,32)
AAOMJJIYUNDNQG-UHFFFAOYSA-N
CC(=O)N1C2=CC=CC=C2C(=CC3=CC=CC=C3)C1(C4=CC=CC=N4)C(=O)NC(C)(C)C
C27H27N3O2
CC(=O)N1C2=CC=CC=C2C(=CC3=CC=CC=C3)C1(C4=CC=CC=N4)C(=O)NC(C)(C)C
1-acetyl-3-benzylidene-N-tert-butyl-2-pyridin-2-ylindole-2-carboxamide
1-acetyl-N-tert-butyl-3-(phenylmethylidene)-2-(pyridin-2-yl)-2,3-dihydro-1H-indole-2-carboxamide
null
null
null
InChI=1S/C34H52BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-37-33-23-19-31(20-24-33)30-36-32-21-25-34(26-22-32)38-29-18-27-35/h19-26,30H,2-18,27-29H2,1H3/b36-30+
AAOYGEBCVPQAPO-FMIFUCRQSA-N
CCCCCCCCCCCCCCCCCCOC1=CC=C(\C=N\C2=CC=C(OCCCBr)C=C2)C=C1
C34H52BrNO2
null
null
(1E)-N-[4-(3-bromopropoxy)phenyl]-1-[4-(octadecyloxy)phenyl]methanimine
null
null
null
InChI=1S/C18H23N5O/c1-3-4-10-23-11-15-17(21-14-8-6-5-7-9-14)19-13-20-18(15)22(2)12-16(23)24/h5-9,13H,3-4,10-12H2,1-2H3,(H,19,20,21)
AAPATWHYJAABLR-UHFFFAOYSA-N
CCCCN1CC2=C(NC3=CC=CC=C3)N=CN=C2N(C)CC1=O
C18H23N5O
CCCCN1CC2=C(NC3=CC=CC=C3)N=CN=C2N(C)CC1=O
4-anilino-6-butyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
6-butyl-9-methyl-4-(phenylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-e][1,4]diazepin-7-one
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001132","intermediateNodes":[...
null
null
InChI=1S/C29H31F3N4O3S/c1-6-10-19-12-9-13-24(36-28(37)35(5)33-34-36)22(19)16-39-25-14-18(4)21(15-23(25)29(30,31)32)27-26(38-8-3)20(11-7-2)17-40-27/h6,9-10,12-15,17H,7-8,11,16H2,1-5H3
AAPBDSGTOBXSTC-UHFFFAOYSA-N
CCCC1=CSC(=C1OCC)C1=CC(=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C29H31F3N4O3S
null
null
1-(2-{[4-(3-ethoxy-4-propylthiophen-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C52H76N2O4/c1-47(2,3)35-22-32(44(55)39(25-35)50(10,11)12)29-53-42-28-38(58-19)20-21-43(42)54(30-33-23-36(48(4,5)6)26-40(45(33)56)51(13,14)15)31-34-24-37(49(7,8)9)27-41(46(34)57)52(16,17)18/h20-28,53,55-57H,29-31H2,1-19H3
AAPBUWRGVHAGEO-UHFFFAOYSA-N
COC1=CC(NCC2=C(O)C(=CC(=C2)C(C)(C)C)C(C)(C)C)=C(C=C1)N(CC1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C)CC1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C
C52H76N2O4
null
null
2-{[(2-{bis[(3,5-di-tert-butyl-2-hydroxyphenyl)methyl]amino}-5-methoxyphenyl)amino]methyl}-4,6-di-tert-butylphenol
null
null
null
InChI=1S/C25H24N6O6/c1-13(2)31-12-25(22(34)28-24(36)29-23(25)35)19(21(31)33)27-20(32)15-7-5-14(6-8-15)17-10-18(37-30-17)16-4-3-9-26-11-16/h3-9,11,13,18-19H,10,12H2,1-2H3,(H,27,32)(H2,28,29,34,35,36)
AAPBWLUTSAAMPY-UHFFFAOYSA-N
CC(C)N1CC2(C(NC(=O)C3=CC=C(C=C3)C3=NOC(C3)C3=CN=CC=C3)C1=O)C(=O)NC(=O)NC2=O
C25H24N6O6
null
null
4-[5-(pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[3,6,8,10-tetraoxo-2-(propan-2-yl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide
null
null
null
InChI=1S/C50H32N4S/c1-3-15-35(16-4-1)53-44-26-10-8-24-42(44)51-49(53)40-22-14-23-41(50-52-43-25-9-11-27-45(43)54(50)36-17-5-2-6-18-36)47(40)34-31-29-33(30-32-34)37-20-13-21-39-38-19-7-12-28-46(38)55-48(37)39/h1-32H
AAPCTODRGBRNKF-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(C=C1)C1=C(C=CC=C1C1=NC2=CC=CC=C2N1C1=CC=CC=C1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1
C50H32N4S
S1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(C=C1)C1=C(C=CC=C1C1=NC2=CC=CC=C2N1C1=CC=CC=C1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1
null
1-phenyl-2-[6-(1-phenyl-1H-1,3-benzodiazol-2-yl)-4'-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-[1,1'-biphenyl]-2-yl]-1H-1,3-benzodiazole
null
null
null
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,11)6-8(7)9/h4-5,7-8,11H,6H2,1-3H3/t7-,8+,10?/m1/s1
AAPJMMHGJBVGTC-HHCGNCNQSA-N
[H][C@]12CC(C)(O)C=C[C@@]1([H])C2(C)C
C10H16O
null
null
(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
null
null
null
InChI=1S/C15H20O2/c1-11(16)6-7-12-10-15(2)8-4-3-5-13(15)9-14(12)17/h3,5,9,12H,4,6-8,10H2,1-2H3/t12-,15+/m0/s1
AAPKTRVIRBJCDX-SWLSCSKDSA-N
CC(=O)CC[C@H]1C[C@]2(CCC=CC2=CC1=O)C
C15H20O2
CC(=O)CCC1CC2(CCC=CC2=CC1=O)C
(3S,4aR)-4a-methyl-3-(3-oxobutyl)-3,4,5,6-tetrahydronaphthalen-2-one
(3S,4aR)-4a-methyl-3-(3-oxobutyl)-2,3,4,4a,5,6-hexahydronaphthalen-2-one
null
null
null
InChI=1S/C17H16F2N2O2S/c1-2-10-24-21-16(12-8-9-14(18)15(19)11-12)17(22)20-23-13-6-4-3-5-7-13/h3-9,11H,2,10H2,1H3,(H,20,22)/b21-16+
AAPLXXKGCVAFSE-LTGZKZEYSA-N
CCCS\N=C(\C(=O)NOC1=CC=CC=C1)C1=CC(F)=C(F)C=C1
C17H16F2N2O2S
null
null
(2E)-2-(3,4-difluorophenyl)-N-phenoxy-2-[(propylsulfanyl)imino]acetamide
null
null
null
InChI=1S/C31H30BrF2N5O3/c1-3-20-17-22(30(21-9-5-4-6-10-21)35-42-19-24-26(33)12-8-13-27(24)34)15-16-29(20)41-18-23-25(32)11-7-14-28(23)39-31(40)38(2)36-37-39/h7-9,11-17H,3-6,10,18-19H2,1-2H3
AAPNHADFALPAIN-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=CC(=C1)C(=NOCC1=C(F)C=CC=C1F)C1=CCCCC1
C31H30BrF2N5O3
null
null
1-[3-bromo-2-({4-[(cyclohex-1-en-1-yl)({[(2,6-difluorophenyl)methoxy]imino})methyl]-2-ethylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H35NO6/c1-20-15-25(26(16-21(20)2)29(32-38-7)31(33)37-6)14-13-23-10-8-9-22(17-23)11-12-24-18-27(34-3)30(36-5)28(19-24)35-4/h8-10,17-19H,13-16H2,1-7H3
AAPNQSRTTFESGN-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=C(CCC2=CC(=CC=C2)C#CC2=CC(OC)=C(OC)C(OC)=C2)CC(C)=C(C)C1
C31H35NO6
null
null
methyl 2-[4,5-dimethyl-2-(2-{3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl}ethyl)cyclohexa-1,4-dien-1-yl]-2-(methoxyimino)acetate
null
null
null
InChI=1S/C25H25ClN6O4S2/c1-28-14-16-8-10-17(36-2)13-21(16)32-23(30-25(31-32)37-3)24(33)29-20-11-9-15(12-19(20)26)18-6-4-5-7-22(18)38(27,34)35/h4-13,28H,14H2,1-3H3,(H,29,33)(H2,27,34,35)
AAPNRXCDMQMBOO-UHFFFAOYSA-N
CNCC1=C(C=C(OC)C=C1)N1N=C(SC)N=C1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C25H25ClN6O4S2
null
null
N-{3-chloro-2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1-{5-methoxy-2-[(methylamino)methyl]phenyl}-3-(methylsulfanyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C28H35F2N3O3/c1-32-14-3-5-24(32)4-2-13-31-28(35)21-6-8-25(9-7-21)36-26-10-11-27(34)33(15-12-26)19-20-16-22(29)18-23(30)17-20/h6-9,16-18,24,26H,2-5,10-15,19H2,1H3,(H,31,35)
AAPPBKSCFZGLCE-UHFFFAOYSA-N
CN1CCCC1CCCNC(=O)C1=CC=C(OC2CCN(CC3=CC(F)=CC(F)=C3)C(=O)CC2)C=C1
C28H35F2N3O3
null
null
4-({1-[(3,5-difluorophenyl)methyl]-7-oxoazepan-4-yl}oxy)-N-[3-(1-methylpyrrolidin-2-yl)propyl]benzamide
null
null
null
InChI=1S/C81H122N22O27/c1-5-41(4)66(79(127)92-48(11-6-8-26-82)68(116)93-51(81(129)130)12-7-9-27-83)102-76(124)52(29-40(2)3)95-69(117)49(22-24-64(111)112)90-74(122)56(33-61(85)108)98-71(119)53(30-42-14-18-45(106)19-15-42)96-70(118)50(23-25-65(113)114)91-78(126)60-13-10-28-103(60)80(128)58(35-63(87)110)100-77(125)59(38-1...
AAPPNBCHTYZFDG-FHMCREMGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
C81H122N22O27
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]forma...
null
null
null
InChI=1S/C22H11F11N4O2S2/c1-36-19(38)37(35-34-36)14-3-2-4-16(41-22(31,32)33)10(14)8-39-15-6-12(23)9(5-11(15)20(25,26)27)17-7-13(24)18(40-17)21(28,29)30/h2-7H,8H2,1H3
AAPPYCXGWPYFJL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CC(F)=C(S3)C(F)(F)F)C(F)=C2)C(F)(F)F)C(SC(F)(F)F)=CC=C1
C22H11F11N4O2S2
null
null
1-[2-({5-fluoro-4-[4-fluoro-5-(trifluoromethyl)thiophen-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H23NO4S/c1-3-4-5-13-18-16(10(2)23-13)15-12(19)8-11(17(15)20)9-14-21-6-7-22-14/h11,14,19H,3-9H2,1-2H3
AAPQTFPHACSKTL-UHFFFAOYSA-N
CCCCC1=NC(=C(C)S1)C1=C(O)CC(CC2OCCO2)C1=O
C17H23NO4S
null
null
2-(2-butyl-5-methyl-1,3-thiazol-4-yl)-5-[(1,3-dioxolan-2-yl)methyl]-3-hydroxycyclopent-2-en-1-one
null
null
null
InChI=1S/C35H42F2N4O9.2BrH/c1-40(24-28-6-3-2-4-7-28,25-29-9-13-31(14-10-29)38(44)45)22-23-48-34(43)50-27-49-33(42)8-5-19-41(20-17-35(36,37)18-21-41)26-30-11-15-32(16-12-30)39(46)47;;/h2-4,6-7,9-16H,5,8,17-27H2,1H3;2*1H/q+2;;/p-2
AAPRUUWKOLMFOU-UHFFFAOYSA-L
[Br-].[Br-].C[N+](CCOC(=O)OCOC(=O)CCC[N+]1(CC2=CC=C(C=C2)[N](=O)=O)CCC(F)(F)CC1)(CC1=CC=CC=C1)CC1=CC=C(C=C1)[N](=O)=O
C35H42Br2F2N4O9
null
null
1-(4-{[({2-[benzyl(methyl)[(4-nitrophenyl)methyl]azaniumyl]ethoxy}carbonyl)oxy]methoxy}-4-oxobutyl)-4,4-difluoro-1-[(4-nitrophenyl)methyl]piperidin-1-ium dibromide
null
null
null
InChI=1S/C31H57N11O11/c1-15(2)10-20(41-29(51)22(14-44)42-28(50)21(11-16(3)4)40-25(47)17(32)13-43)26(48)37-12-24(46)38-18(7-8-23(33)45)27(49)39-19(30(52)53)6-5-9-36-31(34)35/h15-22,43-44H,5-14,32H2,1-4H3,(H2,33,45)(H,37,48)(H,38,46)(H,39,49)(H,40,47)(H,41,51)(H,42,50)(H,52,53)(H4,34,35,36)/t17-,18-,19-,20-,21-,22-/m0/s1
AAPUKVIZWVZTTR-WLNPFYQQSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C31H57N11O11
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]acetamido}-4-carbamoylbutanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C47H88N14O13/c1-23(2)18-32(58-44(71)36(26(7)8)60-40(67)31(15-13-17-52-47(50)51)56-38(65)29(49)22-62)39(66)53-21-35(64)55-33(19-24(3)4)43(70)57-30(14-11-12-16-48)41(68)61-37(28(10)63)45(72)59-34(20-25(5)6)42(69)54-27(9)46(73)74/h23-34,36-37,62-63H,11-22,48-49H2,1-10H3,(H,53,66)(H,54,69)(H,55,64)(H,56,65)(H,57,7...
AAPYUEHHKJQNLJ-FSTPOFFZSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O
C47H88N14O13
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]hexanamido]-3-hydroxybutanamido]-4-methylpentanamido]propanoic acid
null
null
null
InChI=1S/C20H17Cl2F2NO2/c1-12-3-2-4-13(9-12)17(11-25)15(7-8-27-20(26)19(23)24)16-10-14(21)5-6-18(16)22/h2-6,9-10,15,17,19H,7-8H2,1H3/t15-,17+/m1/s1
AAPZBIGGTVUXRF-WBVHZDCISA-N
CC1=CC=CC(=C1)[C@H](C#N)[C@H](CCOC(=O)C(F)F)C1=C(Cl)C=CC(Cl)=C1
C20H17Cl2F2NO2
null
null
(3S,4R)-4-cyano-3-(2,5-dichlorophenyl)-4-(3-methylphenyl)butyl 2,2-difluoroacetate
null
null
null
InChI=1S/C20H17Cl2F2NO2/c1-12-3-2-4-13(9-12)17(11-25)15(7-8-27-20(26)19(23)24)16-10-14(21)5-6-18(16)22/h2-6,9-10,15,17,19H,7-8H2,1H3/t15-,17+/m1/s1
AAPZBIGGTVUXRF-XELGSYHNSA-N
CC1=CC=CC(=C1)[C@H](C#N)[C@H](CCOC(=O)C(F)F)C1=C(Cl)C=CC(Cl)=C1
C20H17Cl2F2NO2
null
null
(3S,4R)-4-cyano-3-(2,5-dichlorophenyl)-4-(3-methylphenyl)butyl 2,2-difluoroacetate
null
null
null
InChI=1S/C17H10ClF3N2/c1-9-15(12-7-6-10(18)8-14(12)20)16(17(21)23-22-9)11-4-2-3-5-13(11)19/h2-8H,1H3
AAPZWVGSZWKXRI-UHFFFAOYSA-N
CC1=C(C2=C(F)C=C(Cl)C=C2)C(=C(F)N=N1)C1=C(F)C=CC=C1
C17H10ClF3N2
null
null
4-(4-chloro-2-fluorophenyl)-6-fluoro-5-(2-fluorophenyl)-3-methylpyridazine
null
null
null
InChI=1S/C8H10Cl2N2O2/c1-3-13-7-5(9)12-8(14-4-2)6(10)11-7/h3-4H2,1-2H3
AAQIVLYMKUKXNR-UHFFFAOYSA-N
CCOC1=NC(Cl)=C(OCC)N=C1Cl
C8H10Cl2N2O2
null
null
2,5-dichloro-3,6-diethoxypyrazine
null
null
null
InChI=1S/C20H24Cl2FN3O4S/c1-5-9-30-17(27)13(22)11-24-15(14(23)10-12(21)16(24)31)26-18(28)20(6-2,7-3)25(8-4)19(26)29/h5,10,13H,1,6-9,11H2,2-4H3
AAQNHSKXVGLLOB-UHFFFAOYSA-N
CCN1C(=O)N(C(=O)C1(CC)CC)C1=C(F)C=C(Cl)C(=S)N1CC(Cl)C(=O)OCC=C
C20H24Cl2FN3O4S
null
null
prop-2-en-1-yl 2-chloro-3-[3-chloro-5-fluoro-2-sulfanylidene-6-(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)-1,2-dihydropyridin-1-yl]propanoate
null
null
null
InChI=1S/C10H17NO3.C10H16NO3.Gd/c2*1-6(2)9(10(13)14)11-7(3)5-8(4)12;/h6,9H,5H2,1-4H3,(H,13,14);5-6,9H,1-4H3,(H,13,14);/q;-1;+3/p-2
AAQPDKMQSCIQGW-UHFFFAOYSA-L
CC(C)C1C(=O)[O-][Gd+3]2345[O-]C(=O)C(C(C)C)[N]2=C(C)[CH-]C(C)=[O]3.CC(CC(C)=[N]14)=[O]5
C20H31GdN2O6
null
null
null
null
null
null
InChI=1S/C20H20F3N5O2/c1-11(26-20(29)16-13(19(22)23)5-4-7-24-16)18(30-3)17-14(21)9-12(10-25-17)15-6-8-28(2)27-15/h4-11,18-19H,1-3H3,(H,26,29)
AAQQIDPKXZQLRW-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=N1)C(F)F)C1=NC=C(C=C1F)C1=NN(C)C=C1
C20H20F3N5O2
null
null
3-(difluoromethyl)-N-{1-[3-fluoro-5-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl]-1-methoxypropan-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C26H33F2NS2/c1-5-9-23(18-20(6-2)7-3)31-26(29-22-14-12-21(27)13-15-22)16-17-30-25-11-8-10-24(28)19(25)4/h8,10-17,20,23H,5-7,9,18H2,1-4H3/b17-16+,29-26?
AAQUCRKLCDDQFZ-BZIJKVNRSA-N
CCCC(CC(CC)CC)SC(\C=C\SC1=C(C)C(F)=CC=C1)=NC1=CC=C(F)C=C1
C26H33F2NS2
null
null
(2E)-1-[(6-ethyloctan-4-yl)sulfanyl]-3-[(3-fluoro-2-methylphenyl)sulfanyl]-N-(4-fluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C43H71N15O13/c1-4-23(2)35(57-41(68)31(16-26-18-48-22-52-26)55-37(64)27(46)9-5-7-13-44)42(69)54-29(11-12-34(62)63)39(66)56-30(15-25-17-47-21-51-25)38(65)50-19-32(60)49-20-33(61)53-28(10-6-8-14-45)40(67)58-36(24(3)59)43(70)71/h17-18,21-24,27-31,35-36,59H,4-16,19-20,44-46H2,1-3H3,(H,47,51)(H,48,52)(H,49,60)(H,50,...
AAQVGPBOWKFVPJ-QYUOUNJVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C43H71N15O13
null
null
(4S)-4-{[(1S)-1-({[({[(1S)-5-amino-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-[(2S,3S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanamido]butanoic acid
null
null
null
InChI=1S/C10H13O4P/c1-8-4-6-10(7-5-8)15(12,13-3)14-9(2)11/h4-7H,1-3H3
AAQWHERKDVZDHT-UHFFFAOYSA-N
CO[P](=O)(OC(C)=O)C1=CC=C(C)C=C1
C10H13O4P
COP(=O)(OC(C)=O)C1=CC=C(C)C=C1
null
methoxy(4-methylphenyl)phosphoryl acetate
null
null
null
InChI=1S/C14H15BrN4O3/c1-9-11(15)12(20)19-13(17-9)16-7-8-22-14(21)18-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,18,21)(H2,16,17,19,20)
AAQYDTLZVOSHJZ-UHFFFAOYSA-N
CC1=C(C(=O)NC(=N1)NCCOC(=O)NC2=CC=CC=C2)Br
C14H15BrN4O3
CC1=C(C(=O)NC(=N1)NCCOC(=O)NC2=CC=CC=C2)Br
2-[(5-bromo-4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl N-phenylcarbamate
2-[(5-bromo-6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)amino]ethyl N-phenylcarbamate
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001893","CHEMONTID:0001262","CHEMONTID:0002202","CHEMONTID:0001029","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449"],"directParent":"...
null
null
InChI=1S/C17H26N2O3/c1-5-12-11(4)19-14(6-2)13(9-8-10-15(18)20)17(12)22-16(21)7-3/h5-10H2,1-4H3,(H2,18,20)
AARGWNYINDDRJQ-UHFFFAOYSA-N
CCC(=O)OC1=C(CC)C(C)=NC(CC)=C1CCCC(N)=O
C17H26N2O3
null
null
3-(3-carbamoylpropyl)-2,5-diethyl-6-methylpyridin-4-yl propanoate
null
null
null
InChI=1S/C25H26Br2N6O2S/c1-5-14-11-21(20(35-4)12-17(14)23-22(26)24(27)28-31(23)2)36-13-18-16(15-9-10-15)7-6-8-19(18)33-25(34)32(3)29-30-33/h6-8,11-12,15H,5,9-10,13H2,1-4H3
AARHQZIHTHPOQZ-UHFFFAOYSA-N
CCC1=CC(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=C(OC)C=C1C1=C(Br)C(Br)=NN1C
C25H26Br2N6O2S
null
null
1-[3-cyclopropyl-2-({[4-(3,4-dibromo-1-methyl-1H-pyrazol-5-yl)-5-ethyl-2-methoxyphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H22F3N3O2S/c1-3-10-24(11-4-2)27(25,26)16-6-5-9-22-17(16)15-8-7-14(13-23-15)12-18(19,20)21/h5-9,13H,3-4,10-12H2,1-2H3
AARMNODECPZICB-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=CC=C1)C1=CC=C(CC(F)(F)F)C=N1
C18H22F3N3O2S
null
null
N,N-dipropyl-5'-(2,2,2-trifluoroethyl)-[2,2'-bipyridine]-3-sulfonamide
null
null
null
InChI=1S/C11H19ClO7S/c1-10(2,3)8(13)17-7-18-9(14)11(4,5)6-19-20(12,15)16/h6-7H2,1-5H3
AARVPMBPFQQSKY-UHFFFAOYSA-N
CC(C)(C)C(=O)OCOC(=O)C(C)(C)CO[S](Cl)(=O)=O
C11H19ClO7S
CC(C)(C)C(=O)OCOC(=O)C(C)(C)COS(Cl)(=O)=O
null
[(2,2-dimethylpropanoyl)oxy]methyl 3-[(chlorosulfonyl)oxy]-2,2-dimethylpropanoate
null
null
null
InChI=1S/C19H23N3O/c1-19(18-13-20-10-11-21-18)12-17(22(2)23-19)16-8-6-15(7-9-16)14-4-3-5-14/h6-11,13-14,17H,3-5,12H2,1-2H3
AARWIWWOPYKSQS-UHFFFAOYSA-N
CN1OC(C)(CC1C1=CC=C(C=C1)C1CCC1)C1=NC=CN=C1
C19H23N3O
null
null
2-[3-(4-cyclobutylphenyl)-2,5-dimethyl-1,2-oxazolidin-5-yl]pyrazine
null
null
null
InChI=1S/C18H17N3/c1-2-6-15-13(5-1)14-10-17-18-12(4-3-8-19-18)7-9-21(17)11-16(14)20-15/h1-6,8,17,20H,7,9-11H2/t17-/m0/s1
AARXFHDWSWFEJO-KRWDZBQOSA-N
[H][C@@]12CC3=C(CN1CCC1=CC=CN=C21)NC1=CC=CC=C31
C18H17N3
C1CN2CC3=C(CC2C4=C1C=CC=N4)C5=CC=CC=C5N3
(1S)-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
(1S)-10,13,20-triazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]henicosa-3(11),4,6,8,16,18,20-heptaene
null
null
null
InChI=1S/C11H10F3NO/c12-11(13,14)10-3-1-2-8(5-10)4-9(6-15)7-16/h1-3,5,9,16H,4,7H2
AARXWEPPJIFKEZ-UHFFFAOYSA-N
C1=CC(=CC(=C1)C(F)(F)F)CC(CO)C#N
C11H10F3NO
C1=CC(=CC(=C1)C(F)(F)F)CC(CO)C#N
2-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile
3-hydroxy-2-{[3-(trifluoromethyl)phenyl]methyl}propanenitrile
{"alternativeParents":["CHEMONTID:0000362","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004551","substituents":["Tri...
null
null
InChI=1S/C28H32N6O3/c1-6-26(35)32-22-14-20(25(36-5)16-24(22)33(3)13-12-29-2)18-37-27-15-19(9-11-30-27)21-17-34(4)23-8-7-10-31-28(21)23/h6-11,14-17,29H,1,12-13,18H2,2-5H3,(H,32,35)
AASCVXWHHQEXLN-UHFFFAOYSA-N
CNCCN(C)C1=C(C=C(C(=C1)OC)COC2=NC=CC(=C2)C3=CN(C4=C3N=CC=C4)C)NC(=O)C=C
C28H32N6O3
CNCCN(C)C1=C(C=C(C(=C1)OC)COC2=NC=CC(=C2)C3=CN(C4=C3N=CC=C4)C)NC(=O)C=C
N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enamide
N-(4-methoxy-5-{[(4-{1-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl}pyridin-2-yl)oxy]methyl}-2-{methyl[2-(methylamino)ethyl]amino}phenyl)prop-2-enamide
null
null
null
InChI=1S/C13H16BrN3O2S/c14-7-4-10(20-6-7)9-5-15-12(18)11(9)13(19)17-16-8-2-1-3-8/h4,6,8-9,11,16H,1-3,5H2,(H,15,18)(H,17,19)
AASDUTCRBRMXMT-UHFFFAOYSA-N
BrC1=CSC(=C1)C1CNC(=O)C1C(=O)NNC1CCC1
C13H16BrN3O2S
null
null
4-(4-bromothiophen-2-yl)-N'-cyclobutyl-2-oxopyrrolidine-3-carbohydrazide
null
null
null
InChI=1S/C21H23BrN2O3/c1-5-24-19(25)18(16(12-23-24)27-20(26)21(2,3)4)17-14-9-7-6-8-13(14)10-11-15(17)22/h6-9,12H,5,10-11H2,1-4H3
AASKNCFFRPJJDX-UHFFFAOYSA-N
CCN1N=CC(OC(=O)C(C)(C)C)=C(C1=O)C1=C(Br)CCC2=CC=CC=C12
C21H23BrN2O3
null
null
5-(2-bromo-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C16H14F4N2O4/c17-11-7-21-14(22-8-11)26-12-4-1-3-10-9-25-16(23,13(10)12)24-6-2-5-15(18,19)20/h1,3-4,7-8,23H,2,5-6,9H2
AASQGIFAXWCQAW-UHFFFAOYSA-N
OC1(OCCCC(F)(F)F)OCC2=CC=CC(OC3=NC=C(F)C=N3)=C12
C16H14F4N2O4
null
null
7-[(5-fluoropyrimidin-2-yl)oxy]-1-(4,4,4-trifluorobutoxy)-1,3-dihydro-2-benzofuran-1-ol
null
null
null
InChI=1S/C15H19NS/c1-10-8-13-14(9-11(10)2)17-15(16-13)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10-,11-,13-,14+/m0/s1
AASXMLCMBYNSLT-AUZPSNTRSA-N
[H][C@@]12C[C@H](C)[C@@H](C)C[C@]1([H])N=C(S2)C1=CC=CC=C1
C15H19NS
[H]C12CC(C)C(C)CC1([H])N=C(S2)C1=CC=CC=C1
null
(3aS,5S,6S,7aR)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
null
null
null
InChI=1S/C20H24ClN3O5/c1-5-6-15(25)29-17-16(20(27)24(12(2)3)23-19(17)28-4)18(26)22-11-13-7-9-14(21)10-8-13/h7-10,12H,5-6,11H2,1-4H3,(H,22,26)
AASZQMRSHLJYBU-UHFFFAOYSA-N
CCCC(=O)OC1=C(C(=O)NCC2=CC=C(Cl)C=C2)C(=O)N(N=C1OC)C(C)C
C20H24ClN3O5
null
null
5-{[(4-chlorophenyl)methyl]carbamoyl}-3-methoxy-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl butanoate
null
null
null
InChI=1S/C14H10F2N2S2/c15-9-1-5-11(6-2-9)17-13(19)14(20)18-12-7-3-10(16)4-8-12/h1-8H,(H,17,19)(H,18,20)
AASZWDUIPKICHB-UHFFFAOYSA-N
FC1=CC=C(NC(=S)C(=S)NC2=CC=C(F)C=C2)C=C1
C14H10F2N2S2
null
null
N,N'-bis(4-fluorophenyl)ethanedithioamide
null
null
null
InChI=1S/C21H22F4N6O3/c1-11-8-15(13(3)27-34-10-18(22)23)12(2)26-20(11)33-9-16-14(19(24)25)6-5-7-17(16)31-21(32)30(4)28-29-31/h5-8,18-19H,9-10H2,1-4H3
AATDJGAFJKSYRC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C(C)=NOCC(F)F)C(C)=N2)C(=CC=C1)C(F)F
C21H22F4N6O3
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C(C)=NOCC(F)F)C(C)=N2)C(=CC=C1)C(F)F
null
1-(2-{[(5-{1-[(2,2-difluoroethoxy)imino]ethyl}-3,6-dimethylpyridin-2-yl)oxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16Cl2N2O3S/c1-3-21-13-9-11(19)12(20)10-15(13)24-16(21)8-6-5-7-14-17(23)22(4-2)18(26)25-14/h5-10H,3-4H2,1-2H3
AATGJSKYLKMITB-UHFFFAOYSA-N
CCN1C(=S)OC(=CC=CC=C2OC3=CC(Cl)=C(Cl)C=C3N2CC)C1=O
C18H16Cl2N2O3S
null
null
5-[4-(5,6-dichloro-3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)but-2-en-1-ylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
null
null
null
InChI=1S/C21H23ClFN5O4/c1-4-5-11-27-21(31)28(20(30)25-27)17-16(23)12-15(22)18(24-17)32-13(2)19(29)26(3)14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H,25,30)
AATHAQFDKUQDAX-UHFFFAOYSA-N
CCCCN1NC(=O)N(C1=O)C1=C(F)C=C(Cl)C(OC(C)C(=O)N(C)C2=CC=CC=C2)=N1
C21H23ClFN5O4
null
null
2-{[6-(1-butyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-chloro-5-fluoropyridin-2-yl]oxy}-N-methyl-N-phenylpropanamide
null
null
null
InChI=1S/C26H41N5O2S/c32-24(12-9-15-29-26(34)30-23-10-3-1-4-11-23)27-14-5-8-19-33-25-20-22(13-16-28-25)21-31-17-6-2-7-18-31/h5,8,13,16,20,23H,1-4,6-7,9-12,14-15,17-19,21H2,(H,27,32)(H2,29,30,34)/b8-5-
AATHDTJSQXYNFW-YVMONPNESA-N
C1CCC(CC1)NC(=S)NCCCC(=O)NC/C=C\COC2=NC=CC(=C2)CN3CCCCC3
C26H41N5O2S
C1CCC(CC1)NC(=S)NCCCC(=O)NCC=CCOC2=NC=CC(=C2)CN3CCCCC3
4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]butanamide
4-[(cyclohexylcarbamothioyl)amino]-N-[(2Z)-4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]butanamide
null
null
null
InChI=1S/C22H19BrClF2N5OS/c1-10-5-18(31(30-10)20-17(26)8-14(25)9-27-20)21(32)29-19-15(6-13(24)7-16(19)23)22(33)28-11(2)12-3-4-12/h5-9,11-12H,3-4H2,1-2H3,(H,28,33)(H,29,32)
AATHSOXCUHGFOF-UHFFFAOYSA-N
CC(NC(=S)C1=C(NC(=O)C2=CC(C)=NN2C2=C(F)C=C(F)C=N2)C(Br)=CC(Cl)=C1)C1CC1
C22H19BrClF2N5OS
null
null
N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamothioyl]phenyl}-1-(3,5-difluoropyridin-2-yl)-3-methyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C29H30N8O4/c1-40-24-9-8-19-12-22-21-13-25(41-2)23(38)14-29(21,26(19)27(24)39)10-11-36(22)28-31-34-37(32-28)17-20-16-35(33-30-20)15-18-6-4-3-5-7-18/h3-9,13,16,21-22,39H,10-12,14-15,17H2,1-2H3/t21-,22+,29-/m1/s1
AATJVRQRNOCDJY-UETOGOEVSA-N
[H][C@@]12CC3=CC=C(OC)C(O)=C3[C@]3(CCN1C1=NN(CC4=CN(CC5=CC=CC=C5)N=N4)N=N1)CC(=O)C(OC)=C[C@]23[H]
C29H30N8O4
null
null
(1R,9S,10S)-17-{2-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-2H-1,2,3,4-tetrazol-5-yl}-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one
null
null
null
InChI=1S/C21H17F6N7O2/c1-12-8-13(10-28-16(12)9-20(22,23)24)33-7-6-18(29-33)36-11-14-15(21(25,26)27)4-3-5-17(14)34-19(35)32(2)30-31-34/h3-8,10H,9,11H2,1-2H3
AATLAENNLPEFKZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CN=C(CC(F)(F)F)C(C)=C2)C(=CC=C1)C(F)(F)F
C21H17F6N7O2
null
null
1-methyl-4-{2-[({1-[5-methyl-6-(2,2,2-trifluoroethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H25NO2Si/c1-19(2,3)18-15(12-16)9-14(10-15)17-11-13-7-5-4-6-8-13/h4-8,14H,9-12,16H2,1-3H3
AATOKTXZMZLFBM-UHFFFAOYSA-N
C[Si](C)(C)OC1(CC(C1)OCC2=CC=CC=C2)CN
C15H25NO2Si
C[Si](C)(C)OC1(CC(C1)OCC2=CC=CC=C2)CN
(3-phenylmethoxy-1-trimethylsilyloxycyclobutyl)methanamine
1-[3-(benzyloxy)-1-[(trimethylsilyl)oxy]cyclobutyl]methanamine
null
null
null
InChI=1S/C23H22F2N6O6/c1-13-8-7-10-16(31-23(32)30(2)28-29-31)15(13)12-35-22(34-4)27-26-20(37-21(24)25)19-18(33-3)14-9-5-6-11-17(14)36-19/h5-11,21H,12H2,1-4H3
AATQUTZFXBNGRZ-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=C(OC)C2=CC=CC=C2O1
C23H22F2N6O6
null
null
1-(2-{[({[(difluoromethoxy)(3-methoxy-1-benzofuran-2-yl)methylidene]amino}imino)(methoxy)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H19N7S/c12-16-14-5-1-10(2-6-15-17-13)11-3-7-18(9-19)8-4-11/h9-11H,1-8H2
AATRFKDIZQVSRJ-UHFFFAOYSA-N
[N-]=[N+]=NCCC(CCN=[N+]=[N-])C1CCN(CC1)C=S
C11H19N7S
null
null
4-(1,5-diazidopentan-3-yl)piperidine-1-carbothialdehyde
null
null
null
InChI=1S/C16H20Cl2N4/c1-10-9-12(21-22(10)5)13-11(7-6-8-16(2,3)4)14(17)19-20-15(13)18/h6,8-9H,7H2,1-5H3
AATTVCZFDNPEMS-UHFFFAOYSA-N
CN1N=C(C=C1C)C1=C(Cl)N=NC(Cl)=C1CC=CC(C)(C)C
C16H20Cl2N4
CN1N=C(C=C1C)C1=C(Cl)N=NC(Cl)=C1CC=CC(C)(C)C
null
3,6-dichloro-4-(1,5-dimethyl-1H-pyrazol-3-yl)-5-(4,4-dimethylpent-2-en-1-yl)pyridazine
null
null
null
InChI=1S/C22H24N6O4S/c1-6-33(30,31)20-17(25-16-9-7-8-10-28(16)20)14-11-15-18(26(4)19(14)29)27(5)21(24-15)32-13-22(2,3)12-23/h7-11H,6,13H2,1-5H3
AATZGLDRVICLRH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC=CN12)C1=CC2=C(N(C)C(OCC(C)(C)C#N)=N2)N(C)C1=O
C22H24N6O4S
null
null
3-({6-[3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-3,4-dimethyl-5-oxo-3H,4H,5H-imidazo[4,5-b]pyridin-2-yl}oxy)-2,2-dimethylpropanenitrile
null
null
null
InChI=1S/C18H17Cl2N3O5S/c1-22(11-7-5-4-6-8-11)18(25)28-17(15(29)23(2)26-3)27-16(24)14-12(19)9-10-13(20)21-14/h4-10,17H,1-3H3
AAUFPWVFVHPWJO-UHFFFAOYSA-N
CON(C)C(=S)C(OC(=O)N(C)C1=CC=CC=C1)OC(=O)C1=C(Cl)C=CC(Cl)=N1
C18H17Cl2N3O5S
null
null
[methoxy(methyl)carbamothioyl]({[methyl(phenyl)carbamoyl]oxy})methyl 3,6-dichloropyridine-2-carboxylate
null
null
null
InChI=1S/C24H28N2O6/c1-4-21(27)30-15-31-23-20(29-3)13-14-25-22(23)24(28)26-17-7-11-19(12-8-17)32-18-9-5-16(2)6-10-18/h7-8,11-14,18H,2,4-6,9-10,15H2,1,3H3,(H,26,28)
AAUIETCLJUWOQP-UHFFFAOYSA-N
CCC(=O)OCOC1=C(N=CC=C1OC)C(=O)NC1=CC=C(OC2CCC(=C)CC2)C=C1
C24H28N2O6
null
null
{[4-methoxy-2-({4-[(4-methylidenecyclohexyl)oxy]phenyl}carbamoyl)pyridin-3-yl]oxy}methyl propanoate
null
null
null