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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C19H18ClN3O2/c20-14-7-2-1-6-13(14)19-9-3-8-15(24)17(19)22-16(18(25)23-19)12-5-4-10-21-11-12/h1-2,4-7,10-11,15-16,24H,3,8-9H2,(H,23,25)/t15-,16?,19-/m1/s1
AWHOZFSZOKPDQI-XBOMOHCESA-N
O[C@@H]1CCC[C@@]2(NC(=O)C(N=C12)C1=CN=CC=C1)C1=C(Cl)C=CC=C1
C19H18ClN3O2
null
null
(5R,8aR)-8a-(2-chlorophenyl)-5-hydroxy-3-(pyridin-3-yl)-1,2,3,5,6,7,8,8a-octahydroquinoxalin-2-one
null
null
null
InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-7-2-12(9-27)8-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30)
AWHSREXIGJJCPE-UHFFFAOYSA-N
CC(COC1=C(C=C(C=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F
C20H13F6N3O4S
CC(COC1=C(C=C(C=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F
N-[2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
N-{1-cyano-2-[4-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-trifluoromethanesulfonylbenzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0000128","CHEMONTID:0000505","CHEMONTID:0004160","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"jp":2,"wo":1,"cn":2,"ep":3,"ca":1,"us":3}
null
InChI=1S/C20H14ClF3IN5O4/c1-29-19(31)30(28-27-29)13-5-3-4-12(25)11(13)9-33-14-7-6-10(8-15(14)32-2)18-26-17(21)16(34-18)20(22,23)24/h3-8H,9H2,1-2H3
AWHVQFKHEZREIV-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=CC(=C1)C1=NC(Cl)=C(O1)C(F)(F)F
C20H14ClF3IN5O4
null
null
1-[2-({4-[4-chloro-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2-methoxyphenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H18P.2C6F5.CO.Br.Pd/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;2*7-2-1-3(8)5(10)6(11)4(2)9;1-2;;/h2-16H,1H3;;;;;/q+1;2*-1;;-1;+2
AWHWDAIDHGJICS-UHFFFAOYSA-N
C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.FC1=C(F)C(F)=[C-](C(F)=C1F)[Pd++]([Br-])(C#[O])[C-]1=C(F)C(F)=C(F)C(F)=C1F |c:4,6,11,13,18,20,23,27,30,38,46,t:2,9,16,42,(6.16,6.16,;6.16,4.62,;4.62,4.62,;3.85,3.29,;2.31,3.29,;1.54,4.62,;2.31,5.95,;3.85,5.95,;7.7,4.62,;8.47,3.29,;10.01,3.29,;10.78,4.62,;10.01,5.95,;8.47,5.95,...
C32H18BrF10OPPd
null
null
[(hydroxymethyl)bis(2,3,4,5,6-pentafluorobenzen-1-uid-1-yl)palladiobis(ylium)]-λ³-bromanidyl; methyltriphenylphosphanium
null
null
null
InChI=1S/C18H19Cl3N4O3S/c1-4-5-24(6-7-27-2)15-14-16(23-17(22-15)28-3)25(18(26)29-14)13-11(20)8-10(19)9-12(13)21/h8-9H,4-7H2,1-3H3
AWHXSXQKQWJHCF-UHFFFAOYSA-N
CCCN(CCOC)C1=C2SC(=O)N(C2=NC(OC)=N1)C1=C(Cl)C=C(Cl)C=C1Cl
C18H19Cl3N4O3S
null
null
5-methoxy-7-[(2-methoxyethyl)(propyl)amino]-3-(2,4,6-trichlorophenyl)-2H,3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one
null
null
null
InChI=1S/C20H39B3O6/c1-15(2)16(3,4)25-21(24-15)13-14(22-26-17(5,6)18(7,8)27-22)23-28-19(9,10)20(11,12)29-23/h14H,13H2,1-12H3
AWHYNMPIHOQWRI-UHFFFAOYSA-N
CC1(C)OB(CC(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
C20H39B3O6
B1(OC(C(O1)(C)C)(C)C)CC(B2OC(C(O2)(C)C)(C)C)B3OC(C(O3)(C)C)(C)C
2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-[2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
{"alternativeparents":["CHEMONTID:0002225","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0004573","CHEMONTID:0004150"],"class":"CHEMONTID:0000498","directparent":"CHEMONTID:0001369","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic heteromonocyclic compounds",...
null
null
InChI=1S/C12H13NO5Se/c1-3-18-12(15)7-19-11-5-4-9(13(16)17)6-10(11)8(2)14/h4-6H,3,7H2,1-2H3
AWIBGJFQPUJYQZ-UHFFFAOYSA-N
CCOC(=O)C[Se]C1=C(C=C(C=C1)[N](=O)=O)C(C)=O
C12H13NO5Se
null
null
ethyl 2-[(2-acetyl-4-nitrophenyl)selanyl]acetate
null
null
null
InChI=1S/C25H19BrFN3O2S/c26-23-12-18(16-30-24(23)15-29)22(14-28)21(17-6-8-19(27)9-7-17)13-25(31)32-10-11-33-20-4-2-1-3-5-20/h1-9,12,16,21-22H,10-11,13H2/t21-,22+/m1/s1
AWIDXIUKUGAQKP-MMYMAHBISA-N
FC1=CC=C(C=C1)[C@@H](CC(=O)OCCSC1=CC=CC=C1)[C@@H](C#N)C1=CN=C(C#N)C(Br)=C1
C25H19BrFN3O2S
null
null
2-(phenylsulfanyl)ethyl (3S,4R)-4-(5-bromo-6-cyanopyridin-3-yl)-4-cyano-3-(4-fluorophenyl)butanoate
null
null
null
InChI=1S/C20H20F3IN4O3S2/c1-5-33(31)18-16(26-19-25-15(24)13(10-27(18)19)20(21,22)23)28(11(2)3)17(29)12-8-6-7-9-14(12)32(4)30/h6-11H,5H2,1-4H3
AWIGNPXSEPHDCK-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2N=C(I)C(=CN12)C(F)(F)F)N(C(C)C)C(=O)C1=C(C=CC=C1)[S](C)=O
C20H20F3IN4O3S2
null
null
N-[3-(ethanesulfinyl)-7-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-2-methanesulfinyl-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C21H24N2O3/c1-17-6-5-9-19(14-17)26-16-21(25)23-12-10-22(11-13-23)20(24)15-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3
AWINBVCASIGILF-UHFFFAOYSA-N
CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3
C21H24N2O3
Cc1cccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1
1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-2-phenylethanone
2-(3-methylphenoxy)-1-[4-(2-phenylacetyl)piperazin-1-yl]ethan-1-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0000189","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002363","intermediateNodes":[...
null
null
InChI=1S/C34H34N4O4/c1-21(2)19-37-32(39)25-12-16-28(30(18-25)34(41)42-20-23-7-5-4-6-8-23)27-15-9-22(3)17-29(27)33(40)38-26-13-10-24(11-14-26)31(35)36/h4-18,21H,19-20H2,1-3H3,(H3,35,36)(H,37,39)(H,38,40)
AWIOKUPWRBFJIT-UHFFFAOYSA-N
CC(C)CNC(=O)C1=CC(C(=O)OCC2=CC=CC=C2)=C(C=C1)C1=C(C=C(C)C=C1)C(=O)NC1=CC=C(C=C1)C(N)=N
C34H34N4O4
CC1=CC(=C(C=C1)C2=C(C=C(C=C2)C(=O)NCC(C)C)C(=O)OCC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)C(=N)N
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
benzyl 2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-methyl-4-[(2-methylpropyl)carbamoyl]-[1,1'-biphenyl]-2-carboxylate
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0001097","CHEMONTID:0001350","CHEMONTID:0004220","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004...
{"ep":2,"us":1}
null
InChI=1S/C20H17ClF2N8O2/c1-3-17-24-9-15(26-27-17)11-7-14(21)19(25-8-11)33-10-13-12(18(22)23)5-4-6-16(13)31-20(32)30(2)28-29-31/h4-9,18H,3,10H2,1-2H3
AWIPVAKUTYNOAB-UHFFFAOYSA-N
CCC1=NN=C(C=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)N=C1
C20H17ClF2N8O2
null
null
1-[2-({[3-chloro-5-(3-ethyl-1,2,4-triazin-6-yl)pyridin-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/C22H23ClO3/c1-4-17-15(10-18(26-17)13-6-5-12(2)16(23)9-13)19-20(24)14-7-8-22(3,11-14)21(19)25/h5-6,9-10,14,24H,4,7-8,11H2,1-3H3
AWIQPFOLIYBCQA-UHFFFAOYSA-N
CCC1=C(C=C(O1)C1=CC(Cl)=C(C)C=C1)C1=C(O)C2CCC(C)(C2)C1=O
C22H23ClO3
null
null
3-[5-(3-chloro-4-methylphenyl)-2-ethylfuran-3-yl]-4-hydroxy-1-methylbicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C17H17NO4/c1-12(19)5-6-13-7-8-15(16(10-13)21-2)22-17(20)14-4-3-9-18-11-14/h3-4,7-11H,5-6H2,1-2H3
AWIRPDWSOUJKEA-UHFFFAOYSA-N
CC(=O)CCC1=CC(=C(C=C1)OC(=O)C2=CN=CC=C2)OC
C17H17NO4
CC(=O)CCC1=CC(=C(C=C1)OC(=O)C2=CN=CC=C2)OC
[2-methoxy-4-(3-oxobutyl)phenyl] pyridine-3-carboxylate
2-methoxy-4-(3-oxobutyl)phenyl pyridine-3-carboxylate
{"alternativeParents":["CHEMONTID:0002414","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002319","intermediateNodes":[...
null
null
InChI=1S/C41H57N/c1-36(2,3)33-22-27(26-15-17-29-31(21-26)39(9,10)20-19-38(29,7)8)23-34(37(4,5)6)35(33)42-28-16-18-30-32(24-28)41(13,14)25-40(30,11)12/h15-18,21-24,42H,19-20,25H2,1-14H3
AWIRTLJPSXAORZ-UHFFFAOYSA-N
CC(C)(C)C1=CC(=CC(=C1NC1=CC=C2C(=C1)C(C)(C)CC2(C)C)C(C)(C)C)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C
C41H57N
CC(C)(C)C1=CC(=CC(=C1NC1=CC=C2C(=C1)C(C)(C)CC2(C)C)C(C)(C)C)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C
null
N-[2,6-di-tert-butyl-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-amine
null
null
null
InChI=1S/C50H68N10O22/c1-23(2)17-32(45(76)54-30(12-15-38(65)66)43(74)55-31(50(81)82)13-16-39(67)68)57-49(80)36(22-61)60-47(78)34(19-25-5-9-27(63)10-6-25)58-44(75)29(11-14-37(52)64)53-48(79)35(21-41(71)72)59-46(77)33(18-24-3-7-26(62)8-4-24)56-42(73)28(51)20-40(69)70/h3-10,23,28-36,61-63H,11-22,51H2,1-2H3,(H2,52,64)(H,53...
AWIRXVKGWXRZOY-VXJRNSOOSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C50H68N10O22
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-carboxybutanamido]pentanedioic acid
null
null
null
InChI=1S/C30H31FN6O4/c1-2-15-35-20-28(39)36-25(16-21-11-13-24(38)14-12-21)29(40)34(18-23-9-6-10-26(31)33-23)19-27(36)37(35)30(41)32-17-22-7-4-3-5-8-22/h2-14,25,27,38H,1,15-20H2,(H,32,41)/t25-,27-/m0/s1
AWIVQMQHLXKWPE-BDYUSTAISA-N
C=CCN1CC(=O)N2[C@@H](N1C(=O)NCC3=CC=CC=C3)CN(C(=O)[C@@H]2CC4=CC=C(C=C4)O)CC5=NC(=CC=C5)F
C30H31FN6O4
C=CCN1CC(=O)N2C(N1C(=O)NCC3=CC=CC=C3)CN(C(=O)C2CC4=CC=C(C=C4)O)CC5=NC(=CC=C5)F
(6S,9aS)-N-benzyl-8-[(6-fluoro-2-pyridinyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
(6S,9aS)-N-benzyl-8-[(6-fluoropyridin-2-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-(prop-2-en-1-yl)-octahydro-1H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
null
{"us":2}
null
InChI=1S/C24H27N3O2S/c1-16-14-20(25-21(15-16)30-3)23-26-22(19-11-7-13-29-24(19)27-23)18-10-5-4-8-17(18)9-6-12-28-2/h4-5,8,10,14-15H,6-7,9,11-13H2,1-3H3
AWIXDFZKHTZBAZ-UHFFFAOYSA-N
COCCCC1=C(C=CC=C1)C1=C2CCCOC2=NC(=N1)C1=CC(C)=CC(SC)=N1
C24H27N3O2S
null
null
2-{4-[2-(3-methoxypropyl)phenyl]-5H,6H,7H-pyrano[2,3-d]pyrimidin-2-yl}-4-methyl-6-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C23H25ClF2N4O2/c1-4-15-6-8-16(9-7-15)14-32-28-20(5-2)17-10-11-19(24)18(12-17)13-30-22(21(25)26)27-29(3)23(30)31/h6-12,21H,4-5,13-14H2,1-3H3/b28-20+
AWIZHZJOMAKYFX-VFCFBJKWSA-N
CC\C(=N/OCC1=CC=C(CC)C=C1)C1=CC=C(Cl)C(CN2C(=O)N(C)N=C2C(F)F)=C1
C23H25ClF2N4O2
null
null
4-({2-chloro-5-[(1E)-1-{[(4-ethylphenyl)methoxy]imino}propyl]phenyl}methyl)-3-(difluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C24H29ClF2O4SSi/c1-33(2,3)13-12-31-16-17-15-24(11-10-23(17)28,21-14-19(26)6-9-22(21)27)32(29,30)20-7-4-18(25)5-8-20/h4-9,14,17H,10-13,15-16H2,1-3H3/t17-,24+/m0/s1
AWJBYNWGYHYTNF-ZUFOFOMISA-N
C[Si](C)(C)CCOC[C@@H]1C[C@](CCC1=O)(C1=C(F)C=CC(F)=C1)[S](=O)(=O)C1=CC=C(Cl)C=C1
C24H29ClF2O4SSi
null
null
(2S,4R)-4-(4-chlorobenzenesulfonyl)-4-(2,5-difluorophenyl)-2-{[2-(trimethylsilyl)ethoxy]methyl}cyclohexan-1-one
null
null
null
InChI=1S/C17H28NO2S/c1-5-18(4,6-2)13-8-14-21-17(19)15-9-11-16(12-10-15)20-7-3/h9-12H,5-8,13-14H2,1-4H3/q+1
AWJDKQZPRJTIGZ-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C(=O)SCCC[N+](C)(CC)CC
C17H28NO2S
null
null
[3-(4-ethoxybenzoylsulfanyl)propyl]diethylmethylazanium
null
null
null
InChI=1S/C23H26F3N3O6/c24-23(25,26)35-15-3-1-2-14(9-15)29-21(33)17(27-28(22(29)34)10-11-4-5-11)20(32)16-18(30)12-6-7-13(8-12)19(16)31/h11-15,30H,1-10H2
AWJFLMITNKNYQJ-UHFFFAOYSA-N
OC1=C(C(=O)C2=NN(CC3CC3)C(=O)N(C3CCCC(C3)OC(F)(F)F)C2=O)C(=O)C2CCC1C2
C23H26F3N3O6
null
null
2-(cyclopropylmethyl)-6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-4-[3-(trifluoromethoxy)cyclohexyl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C25H22N6O4/c1-29-12-11-25(34,24(29)33)10-9-16-5-4-6-18(13-16)31-22-19(21(28-31)23(32)35-3)7-8-20(27-22)17-14-26-30(2)15-17/h4-8,13-15,34H,11-12H2,1-3H3/t25-/m0/s1
AWJFQCKFMHSIEW-VWLOTQADSA-N
CN1CC[C@](C1=O)(C#CC2=CC(=CC=C2)N3C4=C(C=CC(=N4)C5=CN(N=C5)C)C(=N3)C(=O)OC)O
C25H22N6O4
CN1CCC(C1=O)(C#CC2=CC(=CC=C2)N3C4=C(C=CC(=N4)C5=CN(N=C5)C)C(=N3)C(=O)OC)O
methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridine-3-carboxylate
methyl 1-(3-{2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}phenyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
null
{"jp":1,"cn":1,"us":3}
null
InChI=1S/C23H15Cl2F7N4O4S/c1-2-41(38,39)19-18(34-20-33-9-13(10-36(19)20)12-3-4-15(24)16(25)7-12)35-6-5-14(8-17(35)37)40-11-21(26,27)22(28,29)23(30,31)32/h3-10H,2,11H2,1H3
AWJFQSNTKVHTCH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=CC(Cl)=C(Cl)C=C1)N1C=CC(OCC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C23H15Cl2F7N4O4S
null
null
1-[6-(3,4-dichlorophenyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C16H10Cl3F3N6O/c17-10-6-8(28-26-13(18)14(19)27-28)7-25-11(10)3-5-24-15(29)12-9(16(20,21)22)2-1-4-23-12/h1-2,4,6-7H,3,5H2,(H,24,29)
AWJKWRWMPKZKBX-UHFFFAOYSA-N
FC(F)(F)C1=C(N=CC=C1)C(=O)NCCC1=NC=C(C=C1Cl)N1N=C(Cl)C(Cl)=N1
C16H10Cl3F3N6O
null
null
N-{2-[3-chloro-5-(4,5-dichloro-2H-1,2,3-triazol-2-yl)pyridin-2-yl]ethyl}-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C20H20F2N2O.ClH/c1-24-8-7-20(19(24)25)6-5-18(23-20)14-4-2-3-13(9-14)15-10-16(21)12-17(22)11-15;/h2-4,9-12,18,23H,5-8H2,1H3;1H/t18-,20+;/m1./s1
AWJLPSDGNRJATO-VDWUQFQWSA-N
Cl.CN1CC[C@@]2(CC[C@@H](N2)C2=CC(=CC=C2)C2=CC(F)=CC(F)=C2)C1=O
C20H21ClF2N2O
null
null
(2R,5S)-2-{3',5'-difluoro-[1,1'-biphenyl]-3-yl}-7-methyl-1,7-diazaspiro[4.4]nonan-6-one hydrochloride
null
null
null
InChI=1S/C25H30N6O7/c1-36-20-12-10-19(11-13-20)17-38-25(35)29-21(23(33)28-15-22(32)30-31-26)9-5-6-14-27-24(34)37-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,21H,5-6,9,14-17H2,1H3,(H,27,34)(H,28,33)(H,29,35)/t21-/m0/s1
AWJMXWXOFNGHJR-NRFANRHFSA-N
COC1=CC=C(COC(=O)N[C@@H](CCCCNC(=O)OCC2=CC=CC=C2)C(=O)NCC(=O)N=[N+]=[N-])C=C1
C25H30N6O7
COC1=CC=C(COC(=O)NC(CCCCNC(=O)OCC2=CC=CC=C2)C(=O)NCC(=O)N=[N+]=[N-])C=C1
null
benzyl N-[(5S)-5-[(2-azido-2-oxoethyl)carbamoyl]-5-({[(4-methoxyphenyl)methoxy]carbonyl}amino)pentyl]carbamate
null
null
null
InChI=1S/C22H25O3P/c1-4-24-26(23,25-5-2)16-18-12-17(3)13-22(14-18)21-11-10-19-8-6-7-9-20(19)15-21/h6-15H,4-5,16H2,1-3H3
AWJPANGHWXXGTM-UHFFFAOYSA-N
CCO[P](=O)(CC1=CC(C)=CC(=C1)C1=CC2=C(C=CC=C2)C=C1)OCC
C22H25O3P
CCOP(=O)(CC1=CC(=CC(=C1)C)C2=CC3=CC=CC=C3C=C2)OCC
2-[3-(diethoxyphosphorylmethyl)-5-methylphenyl]naphthalene
diethyl {[3-methyl-5-(naphthalen-2-yl)phenyl]methyl}phosphonate
{"alternativeparents":["CHEMONTID:0001091","CHEMONTID:0004482","CHEMONTID:0001169","CHEMONTID:0000400","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000023","directparent":"CHEMONTID:0002044","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homopolyc...
{"us":1}
null
InChI=1S/C26H17BrF3NO3S/c1-14-19(15-5-3-2-4-6-15)11-16-7-9-18(27)13-20(16)23(14)24(32)31-21-10-8-17(25(33)34)12-22(21)35-26(28,29)30/h2-13H,1H3,(H,31,32)(H,33,34)
AWJRIZSQYVPZND-UHFFFAOYSA-N
CC1=C(C(=O)NC2=C(SC(F)(F)F)C=C(C=C2)C(O)=O)C2=C(C=CC(Br)=C2)C=C1C1=CC=CC=C1
C26H17BrF3NO3S
CC1=C(C=C2C=CC(=CC2=C1C(=O)NC3=C(C=C(C=C3)C(=O)O)SC(F)(F)F)Br)C4=CC=CC=C4
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-(trifluoromethylsulfanyl)benzoic acid
4-(7-bromo-2-methyl-3-phenylnaphthalene-1-amido)-3-[(trifluoromethyl)sulfanyl]benzoic acid
null
null
null
InChI=1S/C25H31Cl2N7O2/c1-33-24(30-31-32-33)19-7-9-23(36-2)22(14-19)29-25(35)28-10-4-12-34-11-3-5-17(16-34)13-18-6-8-20(26)15-21(18)27/h6-9,14-15,17H,3-5,10-13,16H2,1-2H3,(H2,28,29,35)
AWJRTUSCHZPKTA-UHFFFAOYSA-N
COC1=C(NC(=O)NCCCN2CCCC(CC3=C(Cl)C=C(Cl)C=C3)C2)C=C(C=C1)C1=NN=NN1C
C25H31Cl2N7O2
null
null
1-(3-{3-[(2,4-dichlorophenyl)methyl]piperidin-1-yl}propyl)-3-[2-methoxy-5-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]urea
null
null
null
InChI=1S/C17H17N3O5/c1-12(13-7-9-15(10-8-13)20(22)23)19-25-11-14-5-3-4-6-16(14)18-17(21)24-2/h3-10H,11H2,1-2H3,(H,18,21)
AWJUHGVVPUTDOC-UHFFFAOYSA-N
COC(=O)NC1=C(CON=C(C)C2=CC=C(C=C2)[N](=O)=O)C=CC=C1
C17H17N3O5
null
null
methyl N-{2-[({[1-(4-nitrophenyl)ethylidene]amino}oxy)methyl]phenyl}carbamate
null
null
null
InChI=1S/C16H14BrCl2F3N4O3S/c1-5-6-25(30(28,29)8(2)3)15-10(19)7-9(18)13(26(15)27)12-11(17)14(16(20,21)22)24(4)23-12/h1,7-8H,6H2,2-4H3
AWJUWFODOVVGLZ-UHFFFAOYSA-N
CC(C)[S](=O)(=O)N(CC#C)C1=[N](=O)C(C2=NN(C)C(=C2Br)C(F)(F)F)=C(Cl)C=C1Cl
C16H14BrCl2F3N4O3S
null
null
N-{6-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3,5-dichloro-1-oxo-1λ⁵-pyridin-2-yl}-N-(prop-2-yn-1-yl)propane-2-sulfonamide
null
null
null
InChI=1S/C13H20ClN5O4/c1-5-22-9(20)7(3)15-12-17-11(14)18-13(19-12)16-8(4)10(21)23-6-2/h7-8H,5-6H2,1-4H3,(H2,15,16,17,18,19)
AWKBLBLCJBHFRV-UHFFFAOYSA-N
CCOC(=O)C(C)NC1=NC(NC(C)C(=O)OCC)=NC(Cl)=N1
C13H20ClN5O4
null
null
ethyl 2-({4-chloro-6-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3,5-triazin-2-yl}amino)propanoate
null
null
null
InChI=1S/C20H15Cl4NO4S/c1-8-4-15(22)13(5-11(8)12-6-16(23)17(24)7-14(12)21)20(25(28)29)18(26)9(2)30-10(3)19(20)27/h4-7,9-10H,1-3H3
AWKCQHIOGSMLFN-UHFFFAOYSA-N
CC1SC(C)C(=O)C(C1=O)(C1=CC(=C(C)C=C1Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1)[N](=O)=O
C20H15Cl4NO4S
null
null
2,6-dimethyl-4-nitro-4-{2',4,4',5'-tetrachloro-6-methyl-[1,1'-biphenyl]-3-yl}thiane-3,5-dione
null
null
null
InChI=1S/C23H16N4O8/c24-23-18(26(30)31)8-14(9-19(23)27(32)33)22-11-20(28)16-10-15(6-7-21(16)35-22)34-12-17(25-29)13-4-2-1-3-5-13/h1-11,29H,12,24H2/b25-17+
AWKJZWJDMINORS-KOEQRZSOSA-N
NC1=C(C=C(C=C1[N](=O)=O)C1=CC(=O)C2=CC(OC\C(=N/O)C3=CC=CC=C3)=CC=C2O1)[N](=O)=O
C23H16N4O8
null
null
2-(4-amino-3,5-dinitrophenyl)-6-[(2Z)-2-(hydroxyimino)-2-phenylethoxy]-4H-chromen-4-one
null
null
null
InChI=1S/C14H14O5/c1-3-18-13(15)8-4-6-11(14(16)17-2)10-12-7-5-9-19-12/h5,7,9-10H,3,6H2,1-2H3/b11-10+
AWKMMQXYQCXBBH-ZHACJKMWSA-N
CCOC(=O)C#CC\C(=C/C1=CC=CO1)C(=O)OC
C14H14O5
null
null
1-ethyl 6-methyl (5E)-5-[(furan-2-yl)methylidene]hex-2-ynedioate
null
null
null
InChI=1S/C15H9ClN2O4/c16-11-4-2-1-3-9(11)14-17-13(18-22-14)10-7-8(15(20)21)5-6-12(10)19/h1-7,19H,(H,20,21)
AWKOYVCYFHVLRR-UHFFFAOYSA-N
C1=CC=C(C(=C1)C2=NC(=NO2)C3=C(C=CC(=C3)C(=O)O)O)Cl
C15H9ClN2O4
C1=CC=C(C(=C1)C2=NC(=NO2)C3=C(C=CC(=C3)C(=O)O)O)Cl
3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-4-hydroxybenzoic acid
3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-4-hydroxybenzoic acid
null
{"wo":1,"ep":2,"us":4}
null
InChI=1S/C31H31FN10/c1-41(2)9-8-35-21-11-18(10-19(32)12-21)22-4-3-5-24-23(22)13-27(36-24)31-30-26(39-40-31)7-6-25(38-30)28-14-34-15-29(37-28)42-16-20(33)17-42/h3-7,10-15,20,35-36H,8-9,16-17,33H2,1-2H3,(H,39,40)
AWKQGZQTLXDCMG-UHFFFAOYSA-N
CN(C)CCNC1=CC(=CC(=C1)C2=C3C=C(NC3=CC=C2)C4=NNC5=C4N=C(C=C5)C6=CN=CC(=N6)N7CC(C7)N)F
C31H31FN10
CN(C)CCNC1=CC(=CC(=C1)C2=C3C=C(NC3=CC=C2)C4=NNC5=C4N=C(C=C5)C6=CN=CC(=N6)N7CC(C7)N)F
N-[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
1-(6-{3-[4-(3-{[2-(dimethylamino)ethyl]amino}-5-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl}pyrazin-2-yl)azetidin-3-amine
null
null
null
InChI=1S/C62H64O18P4/c63-41-58-59(77-81(64,68-42-50-25-9-1-10-26-50)69-43-51-27-11-2-12-28-51)60(78-82(65,70-44-52-29-13-3-14-30-52)71-45-53-31-15-4-16-32-53)61(79-83(66,72-46-54-33-17-5-18-34-54)73-47-55-35-19-6-20-36-55)62(76-58)80-84(67,74-48-56-37-21-7-22-38-56)75-49-57-39-23-8-24-40-57/h1-40,58-63H,41-49H2/t58-,59...
AWKRAVWTLPEISW-UZWONNFESA-N
OC[C@H]1O[C@@H](O[P](=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@@H](O[P](=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@@H](O[P](=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@@H]1O[P](=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1
C62H64O18P4
null
null
dibenzyl (2S,3S,4S,5R,6R)-3,4,5-tri{[bis(benzyloxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-2-yl phosphate
null
null
null
InChI=1S/C21H15ClF3N5O4S/c1-35(32,33)20-18(26-16-9-7-14(22)12-29(16)20)30(11-13-5-3-2-4-6-13)19(31)15-8-10-17(28-27-15)34-21(23,24)25/h2-10,12H,11H2,1H3
AWKRDWKSZDGYGL-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)N(CC1=CC=CC=C1)C(=O)C1=CC=C(OC(F)(F)F)N=N1
C21H15ClF3N5O4S
null
null
N-benzyl-N-{6-chloro-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}-6-(trifluoromethoxy)pyridazine-3-carboxamide
null
null
null
InChI=1S/C24H33NO2/c1-16-9-19(17-3-4-17)11-20(10-16)18-5-7-24(8-6-18)14-25(15-24)22(26)21-12-23(2,27)13-21/h9-11,17-18,21,27H,3-8,12-15H2,1-2H3/t21-,23+
AWKUVGQWABWHKW-DKXQDJALSA-N
CC1=CC(=CC(=C1)C1CC1)C1CCC2(CN(C2)C(=O)[C@H]2C[C@@](C)(O)C2)CC1
C24H33NO2
null
null
(1s,3r)-3-[7-(3-cyclopropyl-5-methylphenyl)-2-azaspiro[3.5]nonane-2-carbonyl]-1-methylcyclobutan-1-ol
null
null
null
InChI=1S/C19H18F3N5O2/c1-11-5-4-6-13(9-11)26(2)18-24-23-16(27(18)3)14-8-7-12(17(28)25-29)10-15(14)19(20,21)22/h4-10,29H,1-3H3,(H,25,28)
AWKYVCKOOPKTFI-UHFFFAOYSA-N
CN(C1=NN=C(N1C)C1=C(C=C(C=C1)C(=O)NO)C(F)(F)F)C1=CC(C)=CC=C1
C19H18F3N5O2
null
null
N-hydroxy-4-{4-methyl-5-[methyl(3-methylphenyl)amino]-4H-1,2,4-triazol-3-yl}-3-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C23H20Cl2F2O3/c1-3-12-8-16(24)14(13-4-5-17(26)18(27)9-13)10-15(12)20-21(25)19-6-7-23(30-19,11-29-2)22(20)28/h4-5,8-10,19H,3,6-7,11H2,1-2H3
AWLANGVWGUIVHC-UHFFFAOYSA-N
CCC1=C(C=C(C(Cl)=C1)C1=CC(F)=C(F)C=C1)C1=C(Cl)C2CCC(COC)(O2)C1=O
C23H20Cl2F2O3
null
null
4-chloro-3-{6-chloro-4-ethyl-3',4'-difluoro-[1,1'-biphenyl]-3-yl}-1-(methoxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C54H43N3/c1-38-24-28-41(29-25-38)54(42-30-26-39(2)27-31-42)51-37-48(56(45-20-12-6-13-21-45)46-22-14-7-15-23-46)32-34-49(51)53-40(3)50-36-47(33-35-52(50)57(53)54)55(43-16-8-4-9-17-43)44-18-10-5-11-19-44/h4-37H,1-3H3
AWLCMRJVHDEJNY-UHFFFAOYSA-N
CC1=C2N(C3=CC=C(C=C13)N(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC(=CC=C21)N(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1
C54H43N3
CC1=C2N(C3=CC=C(C=C13)N(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC(=CC=C21)N(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1
null
8-methyl-16,16-bis(4-methylphenyl)-N5,N5,N13,N13-tetraphenyl-1-azatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,8,10,12,14-heptaene-5,13-diamine
null
null
null
InChI=1S/C23H24N4O3/c1-16-4-3-5-18(14-16)24-23(28)20-15-21(27-10-12-30-13-11-27)26-22(25-20)17-6-8-19(29-2)9-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,24,28)
AWLCNTBQIPLJCU-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NC(=CC(=N1)N1CCOCC1)C(=O)NC1=CC(C)=CC=C1
C23H24N4O3
COC1=CC=C(C=C1)C1=NC(=CC(=N1)N1CCOCC1)C(=O)NC1=CC(C)=CC=C1
null
2-(4-methoxyphenyl)-N-(3-methylphenyl)-6-(morpholin-4-yl)pyrimidine-4-carboxamide
null
null
null
InChI=1S/C33H51N3O9/c1-22(43-31(41)36-21-15-13-19-25(36)26(29(39)42-8)23-16-10-9-11-17-23)27(37)35-24(28(38)44-32(2,3)4)18-12-14-20-34-30(40)45-33(5,6)7/h9-11,16-17,22,24-26H,12-15,18-21H2,1-8H3,(H,34,40)(H,35,37)/t22-,24-,25?,26?/m0/s1
AWLDBRXLZIYARS-ZMWWESKUSA-N
COC(=O)C(C1CCCCN1C(=O)O[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=CC=CC=C1
C33H51N3O9
null
null
tert-butyl (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2S)-2-[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyloxy]propanamido]hexanoate
null
null
null
InChI=1S/C61H34N4O2/c1-3-16-38-31-51-48(29-36(38)14-1)49-30-37-15-2-4-17-39(37)32-52(49)65(51)40-27-28-46-55(33-40)67-56-34-50(42-20-7-8-21-43(42)57(46)56)61-63-59(44-23-11-18-35-13-5-6-19-41(35)44)62-60(64-61)47-24-12-26-54-58(47)45-22-9-10-25-53(45)66-54/h1-34H
AWLHDIGRMMGITH-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC2=C(C3=CC=C(C=C3O2)N2C3=CC4=CC=CC=C4C=C3C3=CC4=CC=CC=C4C=C23)C2=CC=CC=C12
C61H34N4O2
null
null
12-{8-[4-(naphthalen-1-yl)-6-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-1,3,5-triazin-2-yl]-11-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl}-12-azapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
null
null
null
InChI=1S/C26H31N3O7S/c1-26(2,25(33)27-10-12-36-13-11-27)29-16-21(30)28(15-19(34-3)17-8-6-5-7-9-17)23-18(22(29)31)14-20(37-23)24(32)35-4/h5-9,14,19H,10-13,15-16H2,1-4H3
AWLHRQJISGTHCI-UHFFFAOYSA-N
COC(CN1C2=C(C=C(S2)C(=O)OC)C(=O)N(CC1=O)C(C)(C)C(=O)N1CCOCC1)C1=CC=CC=C1
C26H31N3O7S
null
null
methyl 1-(2-methoxy-2-phenylethyl)-4-[2-methyl-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2,5-dioxo-1H,2H,3H,4H,5H-thieno[2,3-e][1,4]diazepine-7-carboxylate
null
null
null
InChI=1S/C40H28N4O/c41-32-24-25-34-36(26-32)45-35-19-11-10-18-33(35)40(34,30-16-8-3-9-17-30)31-22-20-29(21-23-31)39-43-37(27-12-4-1-5-13-27)42-38(44-39)28-14-6-2-7-15-28/h1-26H,41H2
AWLIKWLEYQFWEU-UHFFFAOYSA-N
NC1=CC=C2C(OC3=CC=CC=C3C2(C2=CC=CC=C2)C2=CC=C(C=C2)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)=C1
C40H28N4O
null
null
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9H-xanthen-3-amine
null
null
null
InChI=1S/C22H31F3N4O5S/c1-20(2,3)34-19(30)28-8-6-21(7-9-28)5-4-16-14-18(26-15-17(16)33-21)27-10-12-29(13-11-27)35(31,32)22(23,24)25/h14-15H,4-13H2,1-3H3
AWLOCEXIGUGULE-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC2(CC1)CCC1=CC(=NC=C1O2)N1CCN(CC1)[S](=O)(=O)C(F)(F)F
C22H31F3N4O5S
CC(C)(C)OC(=O)N1CCC2(CC1)CCC1=CC(=NC=C1O2)N1CCN(CC1)S(=O)(=O)C(F)(F)F
null
tert-butyl 6'-(4-trifluoromethanesulfonylpiperazin-1-yl)-3',4'-dihydrospiro[piperidine-4,2'-pyrano[2,3-c]pyridine]-1-carboxylate
null
null
null
InChI=1S/C20H14FNO2S/c1-24-17-11-10-13(12-14(17)21)20(23)22-15-6-2-4-8-18(15)25-19-9-5-3-7-16(19)22/h2-12H,1H3
AWLQPQFMCOLBQN-UHFFFAOYSA-N
COC1=C(F)C=C(C=C1)C(=O)N1C2=CC=CC=C2SC2=CC=CC=C12
C20H14FNO2S
COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1F
(3-fluoro-4-methoxyphenyl)-phenothiazin-10-ylmethanone
10-(3-fluoro-4-methoxybenzoyl)-10H-phenothiazine
{"alternativeParents":["CHEMONTID:0003864","CHEMONTID:0003099","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001349","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:000027...
null
null
InChI=1S/C25H25F3N6O4/c1-13(16-6-17(25(26,27)28)8-18(7-16)34(36)37)29-24-20-9-22-23(10-21(20)30-14(2)31-24)38-12-19-11-32(15(3)35)4-5-33(19)22/h6-10,13,19H,4-5,11-12H2,1-3H3,(H,29,30,31)
AWLRDSUEWQUEPX-UHFFFAOYSA-N
CC(NC1=C2C=C3N4CCN(CC4COC3=CC2=NC(C)=N1)C(C)=O)C1=CC(=CC(=C1)[N](=O)=O)C(F)(F)F
C25H25F3N6O4
null
null
1-[2-methyl-4-({1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl}amino)-7,8,9,10,10a,11-hexahydro-12-oxa-1,3,6a,9-tetraazatetraphen-9-yl]ethan-1-one
null
null
null
InChI=1S/C12H25NO3/c1-8(2)9(12(6,7)15)13-10(14)16-11(3,4)5/h8-9,15H,1-7H3,(H,13,14)/t9-/m0/s1
AWLRFWWWKJXWTQ-VIFPVBQESA-N
CC(C)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O
C12H25NO3
CC(C)C(NC(=O)OC(C)(C)C)C(C)(C)O
tert-butyl N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamate
tert-butyl N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000318"],"alternativeParents":["CHEMONTID:0001670","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Carbamic acid ester","Tertiary alcohol","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydroc...
{"jp":1,"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C22H15ClF2N4O/c23-22-28-19-10-7-16(25)11-18(19)20(29-22)26-12-13-1-8-17(9-2-13)27-21(30)14-3-5-15(24)6-4-14/h1-11H,12H2,(H,27,30)(H,26,28,29)
AWLSQFTYRZANDB-UHFFFAOYSA-N
FC1=CC=C(C=C1)C(=O)NC1=CC=C(CNC2=NC(Cl)=NC3=C2C=C(F)C=C3)C=C1
C22H15ClF2N4O
null
null
N-(4-{[(2-chloro-6-fluoroquinazolin-4-yl)amino]methyl}phenyl)-4-fluorobenzamide
null
null
null
InChI=1S/C21H20F5N5O3S/c1-4-35(33,34)15-6-13(30-9-16(28-11-30)21(24,25)26)7-27-18(15)31-19(32)14-5-12(17(22)23)8-29(14)10-20(31,2)3/h5-9,11,17H,4,10H2,1-3H3
AWMCOAWKYSNTLG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(=C1)C(F)(F)F)N1C(=O)C2=CC(=CN2CC1(C)C)C(F)F
C21H20F5N5O3S
null
null
7-(difluoromethyl)-2-[3-(ethanesulfonyl)-5-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-2-yl]-3,3-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C56H87N/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56-42-13-12-14-43-56/h12-14,24,26,28,30,32,34,36,38,40,42-44,57H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-11H3
AWMFAUINGPVYOT-UHFFFAOYSA-N
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCNC1=CC=CC=C1
C56H87N
null
null
N-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)aniline
null
null
null
InChI=1S/C26H38F5NO3/c1-4-20-22(19-15-16-19)23(35-24(33)34-3)18(2)21(32-20)14-12-10-8-6-5-7-9-11-13-17-25(27,28)26(29,30)31/h19H,4-17H2,1-3H3
AWMHIXAGOZPIHA-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OC(=O)OC)=C(C)C(CCCCCCCCCCCC(F)(F)C(F)(F)F)=N1
C26H38F5NO3
CCC1=C(C2CC2)C(OC(=O)OC)=C(C)C(CCCCCCCCCCCC(F)(F)C(F)(F)F)=N1
null
3-cyclopropyl-2-ethyl-5-methyl-6-(12,12,13,13,13-pentafluorotridecyl)pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C15H16O3/c1-10-4-5-14(15(16)6-10)11-7-12(17-2)9-13(8-11)18-3/h4-9,16H,1-3H3
AWMHZUYYSNRQRG-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1)C1=C(O)C=C(C)C=C1
C15H16O3
CC1=CC(=C(C=C1)C2=CC(=CC(=C2)OC)OC)O
2-(3,5-dimethoxyphenyl)-5-methylphenol
3',5'-dimethoxy-4-methyl-[1,1'-biphenyl]-2-ol
null
null
null
InChI=1S/C38H44N4O4/c1-10-22-18(3)25-17-30-33(37(45)38(7,8)11-2)20(5)27(40-30)15-26-19(4)23(12-13-32(44)46-9)35(41-26)24-14-31(43)34-21(6)28(42-36(24)34)16-29(22)39-25/h11,15-17,19,23,37,40,42,45H,2,10,12-14H2,1,3-9H3/b25-17?,26-15?,27-15-,28-16?,29-16-,30-17-,35-24-/t19-,23-,37?/m0/s1
AWMIGEQXGJESEE-IDIUMDEVSA-N
CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(CC3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C(O)C(C)(C)C=C)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC
C38H44N4O4
CCC1=C(C)C2=NC1=CC1=C(C)C3=C(N1)C(CC3=O)=C1N=C(C=C3NC(=C2)C(C(O)C(C)(C)C=C)=C3C)C(C)C1CCC(=O)OC
null
methyl 3-[(21S,22S)-11-ethyl-16-(1-hydroxy-2,2-dimethylbut-3-en-1-yl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoate
null
null
null
InChI=1S/C8H11N3OSSi/c1-14(2,3)12-10-5-8-11-7(4-9)6-13-8/h5-6H,1-3H3
AWMRVEPXTQBQHJ-UHFFFAOYSA-N
C[Si](C)(C)ON=CC1=NC(=CS1)C#N
C8H11N3OSSi
C[Si](C)(C)ON=CC1=NC(=CS1)C#N
2-(trimethylsilyloxyiminomethyl)-1,3-thiazole-4-carbonitrile
2-({[(trimethylsilyl)oxy]imino}methyl)-1,3-thiazole-4-carbonitrile
null
{"us":1,"wo":1}
null
InChI=1S/C25H33N3/c1-20-13-15-21(16-14-20)24-19-26(23-11-6-3-7-12-23)25(22-9-4-2-5-10-22)28-18-8-17-27(24)28/h2,4-5,9-10,13-16,23-25H,3,6-8,11-12,17-19H2,1H3/t24-,25+/m1/s1
AWMSBAIOQVYMHV-XCWNELLESA-N
CC1=CC=C(C=C1)[C@H]1CN(C2CCCCC2)[C@@H](N2CCCN12)C1=CC=CC=C1
C25H33N3
null
null
(1S,4S)-2-cyclohexyl-4-(4-methylphenyl)-1-phenyl-hexahydro-1H-pyrazolo[1,2-a][1,2,4]triazine
null
null
null
InChI=1S/C14H11FN2O3S2/c1-20-13-5-3-2-4-10(13)12-6-7-17(16-12)22(18,19)14-9-21-8-11(14)15/h2-9H,1H3
AWMVOQKJYNSVRY-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NN(C=C1)[S](=O)(=O)C1=CSC=C1F
C14H11FN2O3S2
null
null
1-[(4-fluorothiophen-3-yl)sulfonyl]-3-(2-methoxyphenyl)-1H-pyrazole
null
null
null
InChI=1S/C12H15NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2
AWMZFBYYIATTOW-UHFFFAOYSA-N
O=C1CCCCC1NC1=CC=CC=C1
C12H15NO
C1CCC(=O)C(C1)NC2=CC=CC=C2
2-anilinocyclohexan-1-one
2-(phenylamino)cyclohexan-1-one
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0003487","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003924","intermediateNodes":["CHEMONTID:0003899"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"...
{"ep":1}
null
InChI=1S/C20H16ClF4N5O4/c1-10-8-34-19(32)29(10)16-6-13(21)17(7-14(16)22)33-9-11-12(20(23,24)25)4-3-5-15(11)30-18(31)28(2)26-27-30/h3-7,10H,8-9H2,1-2H3
AWMZFJXNMANNNN-UHFFFAOYSA-N
CC1COC(=O)N1C1=CC(Cl)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1F
C20H16ClF4N5O4
null
null
1-(2-{[2-chloro-5-fluoro-4-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H28ClFO4/c1-4-15-11-17(19-8-7-18(30)13-20(19)29)12-16(5-2)22(15)24-26(31)23-21-9-10-28(34-21,14-33-6-3)25(23)27(24)32/h7-13,21,23,25,31H,4-6,14H2,1-3H3
AWNFLOCAVFWQJH-UHFFFAOYSA-N
CCOCC12OC(C=C1)C1C2C(=O)C(=C1O)C1=C(CC)C=C(C=C1CC)C1=C(Cl)C=C(F)C=C1
C28H28ClFO4
null
null
4-{2'-chloro-3,5-diethyl-4'-fluoro-[1,1'-biphenyl]-4-yl}-1-(ethoxymethyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C14H8F6O2/c15-13(16,17)9-5-7(1-3-11(9)21)8-2-4-12(22)10(6-8)14(18,19)20/h1-6,21-22H
AWNNNANFXUGEPB-UHFFFAOYSA-N
OC1=C(C=C(C=C1)C1=CC(=C(O)C=C1)C(F)(F)F)C(F)(F)F
C14H8F6O2
C1=CC(=C(C=C1C2=CC(=C(C=C2)O)C(F)(F)F)C(F)(F)F)O
4-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenol
3,3'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diol
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0004551","CHEMONTID:0004646","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000325","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":...
{"ep":5,"in":3,"us":6,"wo":5}
null
InChI=1S/C16H14ClF5N4/c17-10-1-2-11(18)8-4-6(3-7(8)10)12(14(21)22)25-16-24-5-9(13(19)20)15(23)26-16/h1-2,5-6,12-14H,3-4H2,(H3,23,24,25,26)
AWNSFWGRDSLSDN-UHFFFAOYSA-N
NC1=NC(NC(C(F)F)C2CC3=C(F)C=CC(Cl)=C3C2)=NC=C1C(F)F
C16H14ClF5N4
null
null
N2-[1-(4-chloro-7-fluoro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroethyl]-5-(difluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C14H21N3O2S/c1-13(2,3)9-7-15-11(20-9)17-10(18)14(5-6-14)8-16(4)12(17)19/h7,10,18H,5-6,8H2,1-4H3
AWNUWXLNTHFOQR-UHFFFAOYSA-N
CN1CC2(CC2)C(O)N(C2=NC=C(S2)C(C)(C)C)C1=O
C14H21N3O2S
null
null
5-(5-tert-butyl-1,3-thiazol-2-yl)-4-hydroxy-7-methyl-5,7-diazaspiro[2.5]octan-6-one
null
null
null
InChI=1S/C23H21BrF3N5O2/c1-4-20(14-8-9-18(23(25,26)27)16-11-13(2)10-15(14)16)28-34-12-17-19(24)6-5-7-21(17)32-22(33)31(3)29-30-32/h5-10H,4,11-12H2,1-3H3
AWOCCPSHJHHARQ-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1Br)N1N=NN(C)C1=O)C1=C2C=C(C)CC2=C(C=C1)C(F)(F)F
C23H21BrF3N5O2
null
null
1-(3-bromo-2-{[({1-[2-methyl-7-(trifluoromethyl)-1H-inden-4-yl]propylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H40N4O2/c1-18(2)26(31-27(34)25-13-20-8-9-23(29)12-21(20)15-30-25)17-32-11-10-28(4,19(3)16-32)22-6-5-7-24(33)14-22/h5-9,12,14,18-19,25-26,30,33H,10-11,13,15-17,29H2,1-4H3,(H,31,34)/t19-,25+,26+,28+/m0/s1
AWOCJMIHEYWOBI-VMGNSXQWSA-N
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)N
C28H40N4O2
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(N)cc2CN1
(3R)-7-amino-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
(3R)-7-amino-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002955","CHEMONTID:0003899","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C14H8F5N3O3S/c15-10-6-25-13(20-10)26(23,24)7-9-11(14(17,18)19)21-22(12(9)16)8-4-2-1-3-5-8/h1-6H,7H2
AWOFLOJZFLZTKR-UHFFFAOYSA-N
FC1=COC(=N1)[S](=O)(=O)CC1=C(F)N(N=C1C(F)(F)F)C1=CC=CC=C1
C14H8F5N3O3S
null
null
4-fluoro-2-{[5-fluoro-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanesulfonyl}-1,3-oxazole
null
null
null
InChI=1S/C16H10F6N4O/c1-27-15-14(23-10-4-2-3-8(5-10)16(20,21)22)24-26(25-15)13-11(18)6-9(17)7-12(13)19/h2-7H,1H3,(H,23,24)
AWOFTDMYUGTNIZ-UHFFFAOYSA-N
COC1=NN(N=C1NC1=CC(=CC=C1)C(F)(F)F)C1=C(F)C=C(F)C=C1F
C16H10F6N4O
null
null
5-methoxy-N-[3-(trifluoromethyl)phenyl]-2-(2,4,6-trifluorophenyl)-2H-1,2,3-triazol-4-amine
null
null
null
InChI=1S/C19H17ClF6N2O5S/c1-3-34(30,31)15-5-4-11(8-27-32-2)6-13(15)28-9-12(20)14(7-16(28)29)33-10-18(22,23)17(21)19(24,25)26/h4-9,17H,3,10H2,1-2H3
AWOHATXSUSOMLN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(C=NOC)C=C1)N1C=C(Cl)C(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C19H17ClF6N2O5S
null
null
5-chloro-1-[2-(ethanesulfonyl)-5-[(methoxyimino)methyl]phenyl]-4-(2,2,3,4,4,4-hexafluorobutoxy)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/2C10H9BrNO2.Ni/c2*1-7(2)10(13)12(14)9-5-3-8(11)4-6-9;/h2*3-6H,1H2,2H3;/q2*-1;+2
AWOKGNZJKXAFLA-UHFFFAOYSA-N
CC(=C)C1=[O][Ni++]2([O-]N1C1=CC=C(Br)C=C1)[O-]N(C(=[O]2)C(C)=C)C1=CC=C(Br)C=C1
C20H18Br2N2NiO4
null
null
2,7-bis(4-bromophenyl)-3,8-bis(prop-1-en-2-yl)-1λ³-oxa-4λ³-oxa-6λ³-oxa-9λ³-oxa-2,7-diaza-5-nickelaspiro[4.4]nona-3,8-diene-5,5-bis(ylium)-1,6-diide
null
null
null
InChI=1S/C43H75N11O14S2/c1-11-21(4)33(54-37(61)25(8)47-39(63)27(12-13-31(45)55)51-38(62)26(44)18-20(2)3)42(66)49-22(5)34(58)46-23(6)35(59)50-28(14-16-69-9)40(64)53-30(19-32(56)57)41(65)48-24(7)36(60)52-29(43(67)68)15-17-70-10/h20-30,33H,11-19,44H2,1-10H3,(H2,45,55)(H,46,58)(H,47,63)(H,48,65)(H,49,66)(H,50,59)(H,51,62)(...
AWOQNZMCEZECLB-MZJKFYNISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(O)=O
C43H75N11O14S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]propanamido]-3-methylpentanamido]propanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]propanamido]-4-(methylsulfanyl)butanoic acid
null
null
null
InChI=1S/C25H21BrF3NO4/c1-16-20(30-11-10-22(16)34-15-25(27,28)29)14-33-23-9-7-17(12-24(23)32-2)6-8-21(31)18-4-3-5-19(26)13-18/h3-13H,14-15H2,1-2H3
AWOQVPLMBWPABE-UHFFFAOYSA-N
COC1=C(OCC2=C(C)C(OCC(F)(F)F)=CC=N2)C=CC(C=CC(=O)C2=CC(Br)=CC=C2)=C1
C25H21BrF3NO4
null
null
1-(3-bromophenyl)-3-(3-methoxy-4-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methoxy}phenyl)prop-2-en-1-one
null
null
null
InChI=1S/C23H20O10/c1-11(24)31-16-7-6-14(8-17(16)28-4)15-10-30-18-9-19(29-5)22(32-12(2)25)23(33-13(3)26)20(18)21(15)27/h6-10H,1-5H3
AWOXJSRYTOQEFS-UHFFFAOYSA-N
COC1=C(OC(C)=O)C=CC(=C1)C1=COC2=CC(OC)=C(OC(C)=O)C(OC(C)=O)=C2C1=O
C23H20O10
COC1=C(OC(C)=O)C=CC(=C1)C1=COC2=CC(OC)=C(OC(C)=O)C(OC(C)=O)=C2C1=O
[4-(5,6-diacetyloxy-7-methoxy-4-oxochromen-3-yl)-2-methoxyphenyl] acetate
4-[5,6-bis(acetyloxy)-7-methoxy-4-oxo-4H-chromen-3-yl]-2-methoxyphenyl acetate
null
null
null
InChI=1S/C54H37BN2S/c1-54(2,3)36-27-28-39-43(31-36)58-44-30-35(32-17-7-4-8-18-32)29-42-49(44)55(39)50-47-38-24-14-16-26-41(38)56-40-25-15-13-23-37(40)46(52(47)56)48-45(33-19-9-5-10-20-33)51(57(42)53(48)50)34-21-11-6-12-22-34/h4-31H,1-3H3
AWOYNZUWKDUPFM-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2B3C4=C5N(C(=C(C5=C5C6=CC=CC=C6N6C7=CC=CC=C7C4=C56)C4=CC=CC=C4)C4=CC=CC=C4)C4=CC(=CC(SC2=C1)=C34)C1=CC=CC=C1
C54H37BN2S
CC(C)(C)C1=CC=C2B3C4=C5N(C(=C(C5=C5C6=CC=CC=C6N6C7=CC=CC=C7C4=C56)C4=CC=CC=C4)C4=CC=CC=C4)C4=CC(=CC(SC2=C1)=C34)C1=CC=CC=C1
null
6-tert-butyl-12,16,17-triphenyl-9-thia-15,26-diaza-2-boradecacyclo[16.15.1.1²,¹⁰.1¹⁹,²⁶.0³,⁸.0¹⁵,³⁴.0²⁰,²⁵.0²⁷,³².0¹⁴,³⁶.0³³,³⁵]hexatriaconta-1(34),3,5,7,10(36),11,13,16,18,20,22,24,27,29,31,33(35)-hexadecaene
null
null
null
InChI=1S/C16H22N2O3/c1-5-6-9-21-18-13(3)14-8-7-12(2)15(10-14)11-17-16(19)20-4/h5-8,10H,9,11H2,1-4H3,(H,17,19)
AWOYTPUQPACNDE-UHFFFAOYSA-N
COC(=O)NCC1=CC(=CC=C1C)C(C)=NOCC=CC
C16H22N2O3
null
null
methyl N-[(5-{1-[(but-2-en-1-yloxy)imino]ethyl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/C12H14N4O5/c1-13-6(5-7(17)14(2)11(13)20)8-9(18)15(3)12(21)16(4)10(8)19/h5H2,1-4H3
AWPBFJRTBKUXMJ-UHFFFAOYSA-N
CN1C(=O)CC(N(C)C1=O)=C1C(=O)N(C)C(=O)N(C)C1=O
C12H14N4O5
null
null
5-(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C16H22N2O2/c19-16(18-12-6-1-2-7-13-18)11-10-15(17-20)14-8-4-3-5-9-14/h3-5,8-9,20H,1-2,6-7,10-13H2
AWPGESQBPSHFDB-UHFFFAOYSA-N
ON=C(CCC(=O)N1CCCCCC1)C1=CC=CC=C1
C16H22N2O2
null
null
1-(azepan-1-yl)-4-(N-hydroxyimino)-4-phenylbutan-1-one
null
null
null
InChI=1S/C27H28O3/c1-16-11-12-30-26(16)27(4,5)21-15-22(28)24(25(21)29)23-17(2)13-20(14-18(23)3)19-9-7-6-8-10-19/h6-14,21,24H,15H2,1-5H3
AWPKAPNWFYURCR-UHFFFAOYSA-N
CC1=C(OC=C1)C(C)(C)C1CC(=O)C(C1=O)C1=C(C)C=C(C=C1C)C1=CC=CC=C1
C27H28O3
null
null
2-{3,5-dimethyl-[1,1'-biphenyl]-4-yl}-4-[2-(3-methylfuran-2-yl)propan-2-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C66H99N21O18S.In/c1-37(2)21-46(62(101)79-45(59(68)98)11-20-106-6)80-63(102)48(23-41-27-69-35-74-41)77-53(90)30-73-66(105)58(38(3)4)83-60(99)39(5)76-61(100)47(22-40-26-71-44-10-8-7-9-43(40)44)81-64(103)49(24-42-28-70-36-75-42)82-65(104)50(25-51(67)88)78-52(89)29-72-54(91)31-84-12-14-85(32-55(92)93)16-18-87(34-5...
AWPOFHXVIYDOKR-JWFOFJTQSA-K
[111In+3]1234567[N]8(CC(=O)[O-]1)CC[N]2(CC(=O)[O-]3)CC[N]4(CC(NCC(NC(C(=O)NC(C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C)C(=O)NC(C(NCC(NC(CC1=CN=CN1)C(NC(CC(C)C)C(NC(C(N)=O)CCSC)=O)=O)=O)=O)C(C)C)CC1=CN=CN1)CC(N)=O)=O)=[O]5)CC[N]6(CC(=O)[O-]7)CC8
C66H96InN21O18S
null
null
null
null
null
null
InChI=1S/C14H17BrO4S/c1-2-19-13(17)14(18)8-20-12(10(14)7-16)9-5-3-4-6-11(9)15/h3-6,10,12,16,18H,2,7-8H2,1H3/t10-,12-,14+/m1/s1
AWPOMXLEOVCKFK-QKCSRTOESA-N
CCOC(=O)[C@]1(O)CS[C@@H]([C@H]1CO)C1=C(Br)C=CC=C1
C14H17BrO4S
null
null
ethyl (3S,4S,5S)-5-(2-bromophenyl)-3-hydroxy-4-(hydroxymethyl)thiolane-3-carboxylate
null
null
null
InChI=1S/C21H21ClF5N3O5/c1-5-6-7-30-18(32)13(15(16(22)29-30)34-19(33)20(2,3)4)17(31)28-14-11(23)8-10(9-12(14)24)35-21(25,26)27/h8-9H,5-7H2,1-4H3,(H,28,31)
AWPPREZQOXBXMS-UHFFFAOYSA-N
CCCCN1N=C(Cl)C(OC(=O)C(C)(C)C)=C(C(=O)NC2=C(F)C=C(OC(F)(F)F)C=C2F)C1=O
C21H21ClF5N3O5
null
null
1-butyl-3-chloro-5-{[2,6-difluoro-4-(trifluoromethoxy)phenyl]carbamoyl}-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C23H18ClF4N5O2S2/c1-32-22(34)33(31-30-32)17-5-3-4-12(11-6-7-11)14(17)10-35-18-9-16(25)13(8-15(18)24)19-20(23(26,27)28)29-21(36-2)37-19/h3-5,8-9,11H,6-7,10H2,1-2H3
AWPWMVKAQMWPFF-UHFFFAOYSA-N
CSC1=NC(=C(S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C23H18ClF4N5O2S2
null
null
1-[2-({2-chloro-5-fluoro-4-[2-(methylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]phenoxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H11F5OS/c13-11(14)19-7-1-2-10(18)8-3-5-9(6-4-8)12(15,16)17/h3-6,11H,1-2,7H2
AWPYKODPEWNNKE-UHFFFAOYSA-N
FC(F)SCCCC(=O)C1=CC=C(C=C1)C(F)(F)F
C12H11F5OS
null
null
4-[(difluoromethyl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]butan-1-one
null
null
null
InChI=1S/C32H18Cl2F2O4/c1-37-23-13-19(33)25-15-7-3-5-9-21(15)39-31(25)27(23)17-11-12-18(30(36)29(17)35)28-24(38-2)14-20(34)26-16-8-4-6-10-22(16)40-32(26)28/h3-14H,1-2H3
AWQNHYMMWQODPS-UHFFFAOYSA-N
COC1=CC(Cl)=C2C3=CC=CC=C3OC2=C1C1=C(F)C(F)=C(C=C1)C1=C2OC3=CC=CC=C3C2=C(Cl)C=C1OC
C32H18Cl2F2O4
null
null
3-chloro-6-(4-{3-chloro-5-methoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-2,3-difluorophenyl)-5-methoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C22H24F7N3O3S/c1-5-36(34,35)18-9-8-15(30(3)14-6-7-14)10-17(18)32-12-13(2)16(11-19(32)33)31(4)22(28,29)20(23,24)21(25,26)27/h8-12,14H,5-7H2,1-4H3
AWQOPBPGRPKBEG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(C=C1)N(C)C1CC1)N1C=C(C)C(=CC1=O)N(C)C(F)(F)C(F)(F)C(F)(F)F
C22H24F7N3O3S
null
null
1-{5-[cyclopropyl(methyl)amino]-2-(ethanesulfonyl)phenyl}-4-[(1,1,2,2,3,3,3-heptafluoropropyl)(methyl)amino]-5-methyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C29H25NO2/c1-17-7-18(2)10-22(9-17)21-5-6-28(31)26(14-21)27-15-24(13-25(16-30)29(27)32)23-11-19(3)8-20(4)12-23/h5-15,31-32H,1-4H3
AWQTVUSFONIADM-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)C1=CC=C(O)C(=C1)C1=CC(=CC(C#N)=C1O)C1=CC(C)=CC(C)=C1
C29H25NO2
null
null
4-hydroxy-5-{4-hydroxy-3',5'-dimethyl-[1,1'-biphenyl]-3-yl}-3',5'-dimethyl-[1,1'-biphenyl]-3-carbonitrile
null
null
null
InChI=1S/C16H16Cl2N2O2S/c1-10(2)21-6-5-15(23)13-7-11(17)3-4-14(13)22-16-19-8-12(18)9-20-16/h3-4,7-10H,5-6H2,1-2H3
AWQUNTXXDKSJJH-UHFFFAOYSA-N
CC(C)OCCC(=S)C1=C(OC2=NC=C(Cl)C=N2)C=CC(Cl)=C1
C16H16Cl2N2O2S
null
null
1-{5-chloro-2-[(5-chloropyrimidin-2-yl)oxy]phenyl}-3-(propan-2-yloxy)propane-1-thione
null
null
null
InChI=1S/C18H16N6O2/c1-2-26-17(25)16-12-3-6-18(9-13(12)23-24-16,14-4-7-19-10-21-14)15-5-8-20-11-22-15/h3-8,10-11H,2,9H2,1H3,(H,23,24)
AWQUNXIXWXVHIW-UHFFFAOYSA-N
CCOC(=O)C1=NNC2=C1C=CC(C2)(C3=NC=NC=C3)C4=NC=NC=C4
C18H16N6O2
CCOC(=O)C1=NNC2=C1C=CC(C2)(C3=NC=NC=C3)C4=NC=NC=C4
ethyl 6,6-di(pyrimidin-4-yl)-1,7-dihydroindazole-3-carboxylate
ethyl 6,6-bis(pyrimidin-4-yl)-6,7-dihydro-1H-indazole-3-carboxylate
{"alternativeParents":["CHEMONTID:0000075","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"jp":1}
null
InChI=1S/2C10H8N2O2.Ce.4Cl/c2*13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;;;;;/h2*1-8H;;;;;/q;;+4;4*-1
AWQVETDFVMJOBQ-UHFFFAOYSA-N
C1=CC=C2C3=CC=CC=[N]3=[O][Ce+4]3([O]=[N]2=C1)([O]=[N]1=CC=CC=C1C1=CC=CC=[N]1=[O]3)([Cl-])([Cl-])([Cl-])[Cl-]
C20H16CeCl4N4O4
null
null
null
null
null
null
InChI=1S/C12H12N2O2.10H3N.2Ru/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10;;;;;;;;;;;;/h1-8,11-12,15-16H;10*1H3;;/q;;;;;;;;;;;2*+2
AWQVVRMJFXVKQS-UHFFFAOYSA-N
[NH3][Ru++]([NH3])([NH3])([NH3])([NH3])[N]1=CC=C(C=C1)C(O)C(O)C1=CC=[N](C=C1)[Ru++]([NH3])([NH3])([NH3])([NH3])[NH3]
C12H42N12O2Ru2
null
null
null
null
null
null
InChI=1S/C13H17N3O.C6Br4O2/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11;7-1-2(8)6(12)4(10)3(9)5(1)11/h5-9H,1-4H3;
AWQWPQZEGKTSPY-UHFFFAOYSA-N
BrC1=C(Br)C(=O)C(Br)=C(Br)C1=O.CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
C19H17Br4N3O3
null
null
4-(dimethylamino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one; tetrabromocyclohexa-2,5-diene-1,4-dione
null
null
null
InChI=1S/C24H27FO/c25-23-14-11-21(12-15-23)18-22(17-20-9-5-2-6-10-20)24(26)16-13-19-7-3-1-4-8-19/h1,3-4,7-8,11-12,14-15,17,20H,2,5-6,9-10,13,16,18H2/b22-17+
AWQYFHBNDFZKPZ-OQKWZONESA-N
FC1=CC=C(C\C(=C/C2CCCCC2)C(=O)CCC2=CC=CC=C2)C=C1
C24H27FO
null
null
(1E)-1-cyclohexyl-2-[(4-fluorophenyl)methyl]-5-phenylpent-1-en-3-one
null
null
null
InChI=1S/C17H17BrO4/c1-20-12-3-10(4-13(7-12)21-2)11-5-16(19)15-8-14(9-18)22-17(15)6-11/h3-4,7-8,11H,5-6,9H2,1-2H3
AWQYJWUPWZARBZ-UHFFFAOYSA-N
COC1=CC(=CC(=C1)C2CC3=C(C=C(O3)CBr)C(=O)C2)OC
C17H17BrO4
COC1=CC(=CC(=C1)C2CC3=C(C=C(O3)CBr)C(=O)C2)OC
2-(bromomethyl)-6-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-1-benzofuran-4-one
2-(bromomethyl)-6-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one
{"alternativeParents":["CHEMONTID:0000301","CHEMONTID:0004742","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0004111","intermediateNodes":[...
null
null
InChI=1S/C26H29N5O6/c1-16(2)21(22(33)30-35)31(14-20(27)32)24(34)26(11-12-26)23-28-29-25(37-23)36-15-17-7-6-10-19(13-17)18-8-4-3-5-9-18/h3-10,13,16,21,35H,11-12,14-15H2,1-2H3,(H2,27,32)(H,30,33)/t21-/m1/s1
AWRALHKIKMNNHN-OAQYLSRUSA-N
CC(C)[C@@H](N(CC(N)=O)C(=O)C1(CC1)C1=NN=C(OCC2=CC(=CC=C2)C2=CC=CC=C2)O1)C(=O)NO
C26H29N5O6
CC(C)C(N(CC(N)=O)C(=O)C1(CC1)C1=NN=C(OCC2=CC(=CC=C2)C2=CC=CC=C2)O1)C(=O)NO
null
(2R)-2-(1-{1-[5-({[1,1'-biphenyl]-3-yl}methoxy)-1,3,4-oxadiazol-2-yl]cyclopropyl}-N-(carbamoylmethyl)formamido)-N-hydroxy-3-methylbutanamide
null
null
null
InChI=1S/C34H33N5O6S/c1-45-32-28-8-3-2-6-21(28)12-15-30(32)36-33(40)22-10-13-24(14-11-22)38-19-26-17-25(38)20-39(26)46(43,44)37-31(34(41)42)16-23-18-35-29-9-5-4-7-27(23)29/h2-15,18,25-26,31,35,37H,16-17,19-20H2,1H3,(H,36,40)(H,41,42)/t25-,26-,31+/m1/s1
AWRDVEDDZOOIFO-DLSWINDVSA-N
[H][C@@]12CN([C@@]([H])(CN1C1=CC=C(C=C1)C(=O)NC1=C(OC)C3=C(C=CC=C3)C=C1)C2)[S](=O)(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C34H33N5O6S
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null
(2S)-3-(1H-indol-3-yl)-2-({[(1R,4R)-5-{4-[(1-methoxynaphthalen-2-yl)carbamoyl]phenyl}-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl}amino)propanoic acid
null
null
null
InChI=1S/C6H14N2.C6H12S3.C5H5N.2F6P.Ru/c7-5-3-1-2-4-6(5)8;1-2-8-5-6-9-4-3-7-1;1-2-4-6-5-3-1;2*1-7(2,3,4,5)6;/h5-6H,1-4,7-8H2;1-6H2;1-5H;;;/q;;;2*-1;+2
AWRFTOVGMQEZBE-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].[F-][P+5]([F-])([F-])([F-])([F-])[F-].C1C[S]2CC[S]3CC[S]1[Ru++]231([NH2]C2CCCCC2[NH2]1)[N]1=CC=CC=C1
C17H31F12N3P2RuS3
null
null
null
null
null
null