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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C23H27ClN2O5/c1-7-8-13-9-10-14-15(11-13)23(2,3)12-16(29-5)17(14)18-19(31-22(28)30-6)20(24)25-26(4)21(18)27/h9-11H,7-8,12H2,1-6H3
AVSSJTMDOISTKY-UHFFFAOYSA-N
CCCC1=CC=C2C(=C1)C(C)(C)CC(OC)=C2C1=C(OC(=O)OC)C(Cl)=NN(C)C1=O
C23H27ClN2O5
null
null
3-chloro-5-(2-methoxy-4,4-dimethyl-6-propyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C21H16F6N8O/c1-9(30-21(36)12-8-34(2)33-16(12)20(26)27)3-11-4-10(6-28)17(14(7-29)31-11)35-15(19(24)25)5-13(32-35)18(22)23/h4-5,8-9,18-20H,3H2,1-2H3,(H,30,36)
AVSTZHJSBGVZEI-UHFFFAOYSA-N
CC(CC1=NC(C#N)=C(N2N=C(C=C2C(F)F)C(F)F)C(=C1)C#N)NC(=O)C1=CN(C)N=C1C(F)F
C21H16F6N8O
null
null
N-(1-{5-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-4,6-dicyanopyridin-2-yl}propan-2-yl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H25N7O4S/c1-6-16(14-11-21-31-18(14)30-7-2)22-23-19(29-5)32-12-15-13(3)9-8-10-17(15)27-20(28)26(4)24-25-27/h8-11H,6-7,12H2,1-5H3
AVSWWZHZPADVHY-UHFFFAOYSA-N
CCOC1=C(C=NO1)C(CC)=NN=C(OC)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C20H25N7O4S
null
null
1-(2-{[({2-[1-(5-ethoxy-1,2-oxazol-4-yl)propylidene]hydrazin-1-ylidene}(methoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H14BrF5N2O3/c1-29-8-14(28)30-5-4-9(15-12(21)2-3-13(22)17(15)23)10(6-26)11-7-27-19(25)18(24)16(11)20/h2-3,7,9-10H,4-5,8H2,1H3/t9-,10+/m1/s1
AVSZQSYEDNSZDU-ZJUUUORDSA-N
COCC(=O)OCC[C@H]([C@H](C#N)C1=CN=C(F)C(F)=C1Br)C1=C(F)C(F)=CC=C1F
C19H14BrF5N2O3
null
null
(3R,4S)-4-(4-bromo-5,6-difluoropyridin-3-yl)-4-cyano-3-(2,3,6-trifluorophenyl)butyl 2-methoxyacetate
null
null
null
InChI=1S/C29H32N4O6/c1-15(2)21-13-24(32-36)18(6)10-26(21)38-28(34)30-20-9-8-17(5)23(12-20)31-29(35)39-27-11-19(7)25(33-37)14-22(27)16(3)4/h8-16H,1-7H3,(H,30,34)(H,31,35)
AVTAIZNBOCFTPJ-UHFFFAOYSA-N
CC(C)C1=C(OC(=O)NC2=CC=C(C)C(NC(=O)OC3=C(C=C(N=O)C(C)=C3)C(C)C)=C2)C=C(C)C(=C1)N=O
C29H32N4O6
null
null
5-methyl-4-nitroso-2-(propan-2-yl)phenyl N-[4-methyl-3-({[5-methyl-4-nitroso-2-(propan-2-yl)phenoxy]carbonyl}amino)phenyl]carbamate
null
null
null
InChI=1S/C23H15F3N2O3S/c24-23(25,26)16-11-12-20(32(30,31)17-8-2-1-3-9-17)18(14-16)22(29)28-19-10-4-6-15-7-5-13-27-21(15)19/h1-14H,(H,28,29)
AVTBOJLMVUKMAJ-UHFFFAOYSA-N
FC(F)(F)C1=CC(C(=O)NC2=CC=CC3=C2N=CC=C3)=C(C=C1)[S](=O)(=O)C1=CC=CC=C1
C23H15F3N2O3S
null
null
2-(benzenesulfonyl)-N-(quinolin-8-yl)-5-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C15H10F3N7/c1-9-3-20-6-12(25-8-21-7-24-25)13(9)11(2-19)14-22-4-10(5-23-14)15(16,17)18/h3-8,11H,1H3
AVTCKPHYIYVLPF-UHFFFAOYSA-N
CC1=C(C(C#N)C2=NC=C(C=N2)C(F)(F)F)C(=CN=C1)N1C=NC=N1
C15H10F3N7
null
null
2-[3-methyl-5-(1H-1,2,4-triazol-1-yl)pyridin-4-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
null
null
null
InChI=1S/C22H24O7/c1-13(2)10-27-19(23)12-28-20-16(7-8-18(25-3)21(20)26-4)14-5-6-17-15(9-14)11-29-22(17)24/h5-9,13H,10-12H2,1-4H3
AVTCRYWKNDWOJK-UHFFFAOYSA-N
CC(C)COC(=O)COC1=C(C=CC(=C1OC)OC)C2=CC3=C(C=C2)C(=O)OC3
C22H24O7
CC(C)COC(=O)COC1=C(C=CC(=C1OC)OC)C2=CC3=C(C=C2)C(=O)OC3
2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate
2-methylpropyl 2-[2,3-dimethoxy-6-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)phenoxy]acetate
null
{"wo":1,"us":1}
null
InChI=1S/C17H13ClFNO3/c1-9-4-3-5-13(20-9)15-14(16(21)23-17(15,2)22)11-8-10(19)6-7-12(11)18/h3-8,22H,1-2H3
AVTGDDPXLGJXKT-UHFFFAOYSA-N
CC1=NC(=CC=C1)C1=C(C(=O)OC1(C)O)C1=C(Cl)C=CC(F)=C1
C17H13ClFNO3
null
null
3-(2-chloro-5-fluorophenyl)-5-hydroxy-5-methyl-4-(6-methylpyridin-2-yl)-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C26H18F2N8O/c1-35-15-19(24(34-35)25(27)28)26(37)30-20-10-6-5-9-18(20)22-13-16(14-29)23(32-31-22)21-11-12-36(33-21)17-7-3-2-4-8-17/h2-13,15,25H,1H3,(H,30,37)
AVTHIUHQDWENAX-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(C#N)=C(N=N2)C2=NN(C=C2)C2=CC=CC=C2)C(=N1)C(F)F
C26H18F2N8O
null
null
N-{2-[5-cyano-6-(1-phenyl-1H-pyrazol-3-yl)pyridazin-3-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H28N2O4.C2HF3O2/c1-19(2,3)25-18(23)21-13-11-20(12-14-21)10-9-17(22)24-15-16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8H,9-15H2,1-3H3;(H,6,7)
AVTITZJGMDSODW-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1CCN(CCC(=O)OCC2=CC=CC=C2)CC1
C21H29F3N2O6
OC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1CCN(CCC(=O)OCC2=CC=CC=C2)CC1
null
tert-butyl 4-[3-(benzyloxy)-3-oxopropyl]piperazine-1-carboxylate; trifluoroacetic acid
null
null
null
InChI=1S/C17H19F8NS2/c1-14(13(27)26(2)3,10-11-4-6-12(18)7-5-11)28-9-8-15(19,20)16(21,22)17(23,24)25/h4-7H,8-10H2,1-3H3
AVTKSCOBBSPBQQ-UHFFFAOYSA-N
CN(C)C(=S)C(C)(CC1=CC=C(F)C=C1)SCCC(F)(F)C(F)(F)C(F)(F)F
C17H19F8NS2
CN(C)C(=S)C(C)(CC1=CC=C(F)C=C1)SCCC(F)(F)C(F)(F)C(F)(F)F
null
3-(4-fluorophenyl)-2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]-N,N,2-trimethylpropanethioamide
null
null
null
InChI=1S/C18H16BrNO2/c1-22-18(21)17-15(12-7-9-14(19)10-8-12)11-16(20-17)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3/t15-,17+/m0/s1
AVTMOYKIYUJPFX-DOTOQJQBSA-N
COC(=O)[C@@H]1N=C(C[C@H]1C1=CC=C(Br)C=C1)C1=CC=CC=C1
C18H16BrNO2
null
null
methyl (2R,3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C21H15NO4/c23-19-11-7-15(8-12-19)14-1-3-16(4-2-14)20(24)13-22-18-9-5-17(6-10-18)21(25)26/h1-13,23H,(H,25,26)
AVTSISFHGCAWLZ-UHFFFAOYSA-N
OC(=O)C1=CC=C(C=C1)N=CC(=O)C1=CC=C(C=C1)C1=CC=C(O)C=C1
C21H15NO4
null
null
4-[(2-{4'-hydroxy-[1,1'-biphenyl]-4-yl}-2-oxoethylidene)amino]benzoic acid
null
null
null
InChI=1S/C17H8BrF10NO2S/c18-11-3-8(1-2-10(11)16(24,25)17(26,27)28)12(19)4-9-13(20)5-29-6-14(9)32(30,31)7-15(21,22)23/h1-6H,7H2
AVTSLXHEGKDQNM-UHFFFAOYSA-N
FC(=CC1=C(F)C=NC=C1[S](=O)(=O)CC(F)(F)F)C1=CC(Br)=C(C=C1)C(F)(F)C(F)(F)F
C17H8BrF10NO2S
null
null
4-{2-[3-bromo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoroethenyl}-3-fluoro-5-(2,2,2-trifluoroethanesulfonyl)pyridine
null
null
null
InChI=1S/C20H17F3N8O4S/c1-2-36(33,34)17-15(26-13-7-11(3-6-28(13)17)30-10-24-19(23)27-30)29-9-20(4-5-20)31-14(16(29)32)12(8-25-31)35-18(21)22/h3,6-8,10,18H,2,4-5,9H2,1H3
AVTUWPHVEVNZRH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(F)=N1)N1CC2(CC2)N2N=CC(OC(F)F)=C2C1=O
C20H17F3N8O4S
null
null
3'-(difluoromethoxy)-5'-[3-(ethanesulfonyl)-7-(3-fluoro-1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-5',6'-dihydro-4'H-spiro[cyclopropane-1,7'-pyrazolo[1,5-a]pyrazin]-4'-one
null
null
null
InChI=1S/2C7H8N4.2Ag.2NO3/c2*1-3-8-10(5-1)7-11-6-2-4-9-11;;;2*2-1(3)4/h2*1-6H,7H2;;;;/q;;2*+1;2*-1
AVTWDRURYUXLIF-UHFFFAOYSA-N
O=[N]1=[O][Ag+]2([O-]1)[N]1=CC=CN1CN1C=CC=[N]1[Ag+]1([O-][N](=O)=[O]1)[N]1=CC=CN1CN1C=CC=[N]21
C14H16Ag2N10O6
null
null
null
null
null
null
InChI=1S/C25H34N2O/c1-3-26(4-2)19-20-27(18-17-21-11-6-5-7-12-21)25(28)24-16-10-14-22-13-8-9-15-23(22)24/h5-9,11-13,15,24H,3-4,10,14,16-20H2,1-2H3
AVTWGODVAUULLP-UHFFFAOYSA-N
CCN(CC)CCN(CCC1=CC=CC=C1)C(=O)C1CCCC2=CC=CC=C12
C25H34N2O
null
null
N-[2-(diethylamino)ethyl]-N-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
null
null
null
InChI=1S/C27H19IN4O/c1-17-11-18(2)32(16-17)26-20(14-29)12-19(13-21(26)15-30)22-7-4-6-10-25(22)31-27(33)23-8-3-5-9-24(23)28/h3-13,16H,1-2H3,(H,31,33)
AVUAEUMSFUJCKK-UHFFFAOYSA-N
CC1=CN(C(C)=C1)C1=C(C=C(C=C1C#N)C1=C(NC(=O)C2=C(I)C=CC=C2)C=CC=C1)C#N
C27H19IN4O
null
null
N-[3',5'-dicyano-4'-(2,4-dimethyl-1H-pyrrol-1-yl)-[1,1'-biphenyl]-2-yl]-2-iodobenzamide
null
null
null
InChI=1S/C68H76N6O8S2.C2HF3O2/c1-6-47(2)60(74-61(77)55(69)45-83-67(49-30-16-8-17-31-49,50-32-18-9-19-33-50)51-34-20-10-21-35-51)65(81)73-58(46-84-68(52-36-22-11-23-37-52,53-38-24-12-25-39-53)54-40-26-13-27-41-54)64(80)71-56(42-48-28-14-7-15-29-48)63(79)72-57(44-82-66(3,4)5)62(78)70-43-59(75)76;3-2(4,5)1(6)7/h7-41,47,55...
AVUKRKJAQSIVOY-XQILBKEDSA-N
OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@@H](N)CSC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N[C@@H](CSC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](COC(C)(C)C)C(=O)NCC(O)=O
C70H77F3N6O10S2
null
null
2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanamido]-3-methylpentanamido]-3-[(triphenylmethyl)sulfanyl]propanamido]-3-phenylpropanamido]-3-(tert-butoxy)propanamido]acetic acid; trifluoroacetic acid
null
null
null
InChI=1S/C30H32Cl2N2O6S2/c1-40-28-14-11-26(12-15-28)33-29-16-13-27(18-23(29)6-17-30(33)35)34(41(36,37)19-21-2-7-24(31)8-3-21)42(38,39)20-22-4-9-25(32)10-5-22/h2-5,7-10,13,16,18,26,28H,6,11-12,14-15,17,19-20H2,1H3
AVULLHHKESZGKA-UHFFFAOYSA-N
COC1CCC(CC1)N1C(=O)CCC2=CC(=CC=C12)N([S](=O)(=O)CC1=CC=C(Cl)C=C1)[S](=O)(=O)CC1=CC=C(Cl)C=C1
C30H32Cl2N2O6S2
null
null
1-(4-chlorophenyl)-N-[(4-chlorophenyl)methanesulfonyl]-N-[1-(4-methoxycyclohexyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
null
null
null
InChI=1S/C24H23BrN2/c1-23(17-26)15-14-20(25)22-24(23,2)19-12-6-7-13-21(19)27(22)16-8-11-18-9-4-3-5-10-18/h3-14,22H,15-16H2,1-2H3/b11-8+/t22-,23+,24-/m1/s1
AVUOJZOSAYSYMP-RVERXPHPSA-N
[H][C@]12N(C\C=C\C3=CC=CC=C3)C3=CC=CC=C3[C@@]1(C)[C@@](C)(CC=C2Br)C#N
C24H23BrN2
null
null
(4R,4aS,9aS)-1-bromo-4,4a-dimethyl-9-[(2E)-3-phenylprop-2-en-1-yl]-4,4a,9,9a-tetrahydro-3H-carbazole-4-carbonitrile
null
null
null
InChI=1S/C18H16S/c1(2-4-9-14-18-15-10-16-19-18)3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16H,1,3,6,11H2
AVUQUBBQKQTJQJ-UHFFFAOYSA-N
C(CCC1=CC=CC=C1)CC#CC#CC1=CC=CS1
C18H16S
null
null
2-(8-phenylocta-1,3-diyn-1-yl)thiophene
null
null
null
InChI=1S/C20H15F4NO3/c1-2-27-19(26)14-7-13-3-4-17(9-18(13)25-10-14)28-11-12-5-15(20(22,23)24)8-16(21)6-12/h3-10H,2,11H2,1H3
AVUSMYAMPAONEA-UHFFFAOYSA-N
CCOC(=O)C1=CN=C2C=C(C=CC2=C1)OCC3=CC(=CC(=C3)F)C(F)(F)F
C20H15F4NO3
CCOC(=O)C1=CN=C2C=C(C=CC2=C1)OCC3=CC(=CC(=C3)F)C(F)(F)F
ethyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
ethyl 7-{[3-fluoro-5-(trifluoromethyl)phenyl]methoxy}quinoline-3-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002414","CHEMONTID:0002341","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"tw":1,"in":1,"jp":1,"wo":1,"cn":1,"us":5}
null
InChI=1S/C22H21ClFN7O2/c1-12-10-27-11-30(12)15-2-3-18(17(24)7-15)28-22(33)20-8-19(21(26)32)29-31(20)16-5-13(9-25)4-14(23)6-16/h2-7,10-11,20H,8-9,25H2,1H3,(H2,26,32)(H,28,33)
AVUVGSYGDYKXBH-UHFFFAOYSA-N
CC1=CN=CN1C1=CC(F)=C(NC(=O)C2CC(=NN2C2=CC(CN)=CC(Cl)=C2)C(N)=O)C=C1
C22H21ClFN7O2
null
null
1-[3-(aminomethyl)-5-chlorophenyl]-N5-[2-fluoro-4-(5-methyl-1H-imidazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-3,5-dicarboxamide
null
null
null
InChI=1S/C17H28O8S4.4Na/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29;;;;/h26-29H,1-12H2;;;;
AVUZTLKVQVLLAY-UHFFFAOYSA-N
SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.[Na].[Na].[Na].[Na]
C17H28Na4O8S4
null
null
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate tetrasodium
null
null
null
InChI=1S/C26H23ClN4O8S2/c27-25-28-13-19(41-25)14-29-11-12-30(21(29)15-31(36)37)26(35)39-24(23(34)40-18-9-5-2-6-10-18)38-22(33)20(16-32)17-7-3-1-4-8-17/h1-10,13,15,20,24,32H,11-12,14,16H2/b21-15+
AVVBMHLTKGOMBC-RCCKNPSSSA-N
OCC(C(=O)OC(OC(=O)N1CCN(CC2=CN=C(Cl)S2)\C1=C/[N](=O)=O)C(=O)SC1=CC=CC=C1)C1=CC=CC=C1
C26H23ClN4O8S2
null
null
1-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidine-1-carbonyloxy]-2-oxo-2-(phenylsulfanyl)ethyl 3-hydroxy-2-phenylpropanoate
null
null
null
InChI=1S/C20H19N3O6/c1-29-19(24)20(12-11-18(21-20)15-5-3-2-4-6-15)17(13-22(25)26)14-7-9-16(10-8-14)23(27)28/h2-10,17H,11-13H2,1H3/t17-,20+/m0/s1
AVVBTUPIAWYTHB-FXAWDEMLSA-N
COC(=O)[C@@]1(CCC(=N1)C1=CC=CC=C1)[C@@H](C[N](=O)=O)C1=CC=C(C=C1)[N](=O)=O
C20H19N3O6
null
null
methyl (2R)-2-[(1R)-2-nitro-1-(4-nitrophenyl)ethyl]-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C30H31FN2O3/c1-2-3-26(20-30(34)35)25-8-14-29(15-9-25)36-22-24-6-4-23(5-7-24)21-32-16-18-33(19-17-32)28-12-10-27(31)11-13-28/h4-15,26H,16-22H2,1H3,(H,34,35)/t26-/m0/s1
AVVDTZVMFXUHED-SANMLTNESA-N
CC#C[C@@H](CC(O)=O)C1=CC=C(OCC2=CC=C(CN3CCN(CC3)C3=CC=C(F)C=C3)C=C2)C=C1
C30H31FN2O3
CC#CC(CC(O)=O)C1=CC=C(OCC2=CC=C(CN3CCN(CC3)C3=CC=C(F)C=C3)C=C2)C=C1
(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
(3S)-3-{4-[(4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}phenyl)methoxy]phenyl}hex-4-ynoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002551","CHEMONTID:0002673","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003086","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000185","CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0001989","CHEMONTID:0000483","CHEMONTID:000...
{"jp":1,"cn":1,"ep":1,"us":1}
null
InChI=1S/C22H28F3N5O5S2/c1-5-30-20(27-28-29-30)26-19(33-13(2)34-21(31)35-14-9-7-6-8-10-14)15-11-12-16(22(23,24)25)18(37(4)32)17(15)36-3/h11-14H,5-10H2,1-4H3
AVVDZJQSLSTNCX-UHFFFAOYSA-N
CCN1N=NN=C1N=C(OC(C)OC(=O)OC1CCCCC1)C1=C(SC)C(=C(C=C1)C(F)(F)F)[S](C)=O
C22H28F3N5O5S2
null
null
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl N-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)-3-methanesulfinyl-2-(methylsulfanyl)-4-(trifluoromethyl)benzene-1-carboximidate
null
null
null
InChI=1S/C12H20O4/c1-7-9(11(14)15-6)8(2)10(13)16-12(3,4)5/h7H2,1-6H3/b9-8+
AVVILHIZRGBXJY-CMDGGOBGSA-N
CC\C(=C(\C)C(=O)OC(C)(C)C)C(=O)OC
C12H20O4
CCC(=C(C)C(=O)OC(C)(C)C)C(=O)OC
null
1-tert-butyl 4-methyl (2E)-3-ethyl-2-methylbut-2-enedioate
null
null
null
InChI=1S/C37H21ClO2/c38-24-15-18-34-28(21-24)27-19-22(14-17-33(27)39-34)23-13-16-26-25-7-1-2-8-29(25)37(32(26)20-23)30-9-3-5-11-35(30)40-36-12-6-4-10-31(36)37/h1-21H
AVVJAZVRNUJXGB-UHFFFAOYSA-N
ClC1=CC=C2OC3=CC=C(C=C3C2=C1)C1=CC=C2C3=CC=CC=C3C3(C2=C1)C1=CC=CC=C1OC1=CC=CC=C31
C37H21ClO2
null
null
2-{12-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}spiro[fluorene-9,9'-xanthene]
null
null
null
InChI=1S/C27H37ClF3N5OSi2/c1-16-14-34(2)32-23(16)19-13-20(38(4,5)6)17(12-21(19)39(7,8)9)15-36(18-10-11-18)26(37)22-24(27(29,30)31)33-35(3)25(22)28/h12-14,18H,10-11,15H2,1-9H3
AVVMVVDWYINBBV-UHFFFAOYSA-N
CN1C=C(C)C(=N1)C1=C(C=C(CN(C2CC2)C(=O)C2=C(Cl)N(C)N=C2C(F)(F)F)C(=C1)[Si](C)(C)C)[Si](C)(C)C
C27H37ClF3N5OSi2
null
null
5-chloro-N-cyclopropyl-N-{[4-(1,4-dimethyl-1H-pyrazol-3-yl)-2,5-bis(trimethylsilyl)phenyl]methyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C25H26N2O2/c28-25(24(20-9-3-1-4-10-20)21-11-5-2-6-12-21)29-23-14-17-27(18-15-23)19-22-13-7-8-16-26-22/h1-13,16,23-24H,14-15,17-19H2
AVVMYZSRSFXDHO-UHFFFAOYSA-N
C1CN(CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=CC=N4
C25H26N2O2
C1CN(CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=CC=N4
[1-(pyridin-2-ylmethyl)piperidin-4-yl] 2,2-diphenylacetate
1-[(pyridin-2-yl)methyl]piperidin-4-yl 2,2-diphenylacetate
null
null
null
InChI=1S/C55H77N15O13/c1-29(2)19-37(56)47(74)66-43(23-34-25-59-27-61-34)53(80)69-42(21-32-9-7-6-8-10-32)52(79)67-40(20-30(3)4)51(78)65-38(15-17-45(57)72)48(75)64-39(16-18-46(58)73)49(76)70-44(24-35-26-60-28-62-35)54(81)68-41(50(77)63-31(5)55(82)83)22-33-11-13-36(71)14-12-33/h6-14,25-31,37-44,71H,15-24,56H2,1-5H3,(H2,57...
AVVNPGDWIMQQIN-AXYNPFRYSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
C55H77N15O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]propanoic acid
null
null
null
InChI=1S/C23H24O6S/c1-12-10-16(13-4-6-14(7-5-13)30(3)26)28-22(12)18-20(24)17-15-8-9-23(29-15,11-27-2)19(17)21(18)25/h4-7,10,15,17,19,25H,8-9,11H2,1-3H3
AVVOWHSLGDQXLD-UHFFFAOYSA-N
COCC12CCC(O1)C1C2C(O)=C(C1=O)C1=C(C)C=C(O1)C1=CC=C(C=C1)[S](C)=O
C23H24O6S
null
null
5-hydroxy-4-[5-(4-methanesulfinylphenyl)-3-methylfuran-2-yl]-7-(methoxymethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C22H17NO2/c1-2-3-4-22(24)25-21-12-11-19-13-18(9-10-20(19)14-21)17-7-5-16(15-23)6-8-17/h3-14H,2H2,1H3/b4-3+
AVVPOHPWCFSRMH-ONEGZZNKSA-N
CC/C=C/C(=O)OC1=CC2=C(C=C1)C=C(C=C2)C3=CC=C(C=C3)C#N
C22H17NO2
CCC=CC(=O)OC1=CC2=C(C=C1)C=C(C=C2)C3=CC=C(C=C3)C#N
[6-(4-cyanophenyl)naphthalen-2-yl] (E)-pent-2-enoate
6-(4-cyanophenyl)naphthalen-2-yl (2E)-pent-2-enoate
{"alternativeParents":["CHEMONTID:0002319","CHEMONTID:0001530","CHEMONTID:0000324","CHEMONTID:0003626","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002044","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C16H11ClFN3O2/c1-2-3-10-6-11(8-12(18)7-10)15-20-21(16(22)23-15)14-4-5-19-9-13(14)17/h2-9H,1H3/b3-2+
AVVQLALXXZWTNJ-NSCUHMNNSA-N
C\C=C\C1=CC(F)=CC(=C1)C1=NN(C(=O)O1)C1=CC=NC=C1Cl
C16H11ClFN3O2
null
null
3-(3-chloropyridin-4-yl)-5-{3-fluoro-5-[(1E)-prop-1-en-1-yl]phenyl}-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C38H16N4S8/c39-17-21(18-40)23-1-3-25(43-23)27-5-7-29(45-27)31-9-11-33(47-31)35-13-15-37(49-35)38-16-14-36(50-38)34-12-10-32(48-34)30-8-6-28(46-30)26-4-2-24(44-26)22(19-41)20-42/h1-16H
AVWASDZNJBSSSD-UHFFFAOYSA-N
N#CC(C#N)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C(C#N)C#N
C38H16N4S8
N#CC(C#N)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C1SC(C=C1)=C(C#N)C#N
null
2-[5'-(5'-{5'-[5'-(dicyanomethylidene)-5H,5'H-[2,2'-bithiophenyliden]-5-ylidene]-5H,5'H-[2,2'-bithiophenyliden]-5-ylidene}-5H,5'H-[2,2'-bithiophenyliden]-5-ylidene)-5H,5'H-[2,2'-bithiophenyliden]-5-ylidene]propanedinitrile
null
null
null
InChI=1S/C21H22F3N5O4S/c1-3-9-33-13-5-6-15-26-17(19(27(15)11-13)34(31,32)4-2)29-18(30)16-25-10-14(21(22,23)24)28(16)12-20(29)7-8-20/h5-6,10-11H,3-4,7-9,12H2,1-2H3
AVWAVKHMNLWLEQ-UHFFFAOYSA-N
CCCOC1=CN2C(C=C1)=NC(N1C(=O)C3=NC=C(N3CC11CC1)C(F)(F)F)=C2[S](=O)(=O)CC
C21H22F3N5O4S
null
null
7'-[3-(ethanesulfonyl)-6-propoxyimidazo[1,2-a]pyridin-2-yl]-3'-(trifluoromethyl)-7',8'-dihydro-5'H-spiro[cyclopropane-1,6'-imidazo[1,2-a]pyrazin]-8'-one
null
null
null
InChI=1S/C26H18ClF3N4O2S/c1-2-37(35,36)25-24(33-23-12-17(9-10-34(23)25)16-3-6-21(27)7-4-16)22-8-5-18(14-32-22)19-11-20(15-31-13-19)26(28,29)30/h3-15H,2H2,1H3
AVWFFPURGNTBKB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(Cl)C=C1)C1=CC=C(C=N1)C1=CN=CC(=C1)C(F)(F)F
C26H18ClF3N4O2S
null
null
6'-[7-(4-chlorophenyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-5-(trifluoromethyl)-3,3'-bipyridine
null
null
null
InChI=1S/C27H22Cl2N2O4/c1-13-6-5-7-14(2)21(13)31-22(17-8-3-4-9-18(17)28)26(29)30-20(27(31)35)25(34)19-23(32)15-10-11-16(12-15)24(19)33/h3-9,15-16,32H,10-12H2,1-2H3
AVWJNSSCODGCRI-UHFFFAOYSA-N
CC1=CC=CC(C)=C1N1C(=O)C(=NC(Cl)=C1C1=C(Cl)C=CC=C1)C(=O)C1=C(O)C2CCC(C2)C1=O
C27H22Cl2N2O4
null
null
5-chloro-6-(2-chlorophenyl)-1-(2,6-dimethylphenyl)-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C14H22O4/c1-4-14(18-17,11(3)12-5-6-12)8-7-10(2)9-13(15)16/h7-9,11-12,17H,4-6H2,1-3H3,(H,15,16)/b8-7-,10-9+
AVWKDHBNQLNLTG-UQGDGPGGSA-N
CCC(OO)(\C=C/C(/C)=C/C(O)=O)C(C)C1CC1
C14H22O4
null
null
(2E,4Z)-7-cyclopropyl-6-ethyl-6-hydroperoxy-3-methylocta-2,4-dienoic acid
null
null
null
InChI=1S/C11H16BNO3/c14-12(15)9-2-1-3-11(8-9)13-10-4-6-16-7-5-10/h1-3,8,10,13-15H,4-7H2
AVWRVCMSNVOHNI-UHFFFAOYSA-N
B(C1=CC(=CC=C1)NC2CCOCC2)(O)O
C11H16BNO3
B(C1=CC(=CC=C1)NC2CCOCC2)(O)O
[3-(oxan-4-ylamino)phenyl]boronic acid
{3-[(oxan-4-yl)amino]phenyl}boronic acid
null
null
null
InChI=1S/C22H32N2O.C2HF3O2/c25-21-14-18-15(13-20(21)24-16-6-2-1-3-7-16)12-19-17-8-4-5-9-22(17,18)10-11-23-19;3-2(4,5)1(6)7/h13-14,16-17,19,23-25H,1-12H2;(H,6,7)/t17-,19+,22+;/m1./s1
AVWUEZHOVUEDEU-VCPFRWFZSA-N
C1CCC(CC1)NC2=C(C=C3C(=C2)C[C@H]4[C@@H]5[C@]3(CCCC5)CCN4)O.C(=O)(C(F)(F)F)O
C24H33F3N2O3
C1CCC(CC1)NC2=C(C=C3C(=C2)CC4C5C3(CCCC5)CCN4)O.C(=O)(C(F)(F)F)O
(1S,9S,10S)-5-(cyclohexylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
(1S,9S,10S)-5-(cyclohexylamino)-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-ol; trifluoroacetic acid
{"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0004007","CHEMONTID:0000048","CHEMONTID:0002458","CHEMONTID:0004646","CHEMONTID:0003899","CHEMONTID:0002674","CHEMONTID:0000195","CHEMONTID:0003000","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0002228","CHEMONTID:0001027","CHEMONTID:000415...
null
null
InChI=1S/C28H27F3N8O2/c1-38-9-11-39(12-10-38)17-20-5-6-21(15-23(20)28(29,30)31)34-27(40)35-24-14-18(7-8-32-24)3-4-19-13-22-25(33-16-19)36-37-26(22)41-2/h5-8,13-16H,9-12,17H2,1-2H3,(H,33,36,37)(H2,32,34,35,40)
AVWWPZFUMLPSHE-UHFFFAOYSA-N
COC1=NNC2=NC=C(C=C12)C#CC1=CC=NC(NC(=O)NC2=CC(=C(CN3CCN(C)CC3)C=C2)C(F)(F)F)=C1
C28H27F3N8O2
COC1=NNC2=NC=C(C=C12)C#CC1=CC=NC(NC(=O)NC2=CC(=C(CN3CCN(C)CC3)C=C2)C(F)(F)F)=C1
1-[4-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]pyridin-2-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
3-[4-(2-{3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)pyridin-2-yl]-1-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}urea
null
null
null
InChI=1S/C24H25BrN4O2S/c1-5-16-13-23(32-15(16)3)18-10-11-22(17(6-2)12-18)31-14-19-20(25)8-7-9-21(19)29-24(30)28(4)26-27-29/h7-13H,5-6,14H2,1-4H3
AVWWYRDYSXOEJL-UHFFFAOYSA-N
CCC1=C(C)SC(=C1)C1=CC(CC)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C24H25BrN4O2S
null
null
1-(3-bromo-2-{[2-ethyl-4-(4-ethyl-5-methylthiophen-2-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H38F6N2O5/c1-5-9-21-17-23(29(42,30(32,33)34)31(35,36)37)18-22(10-6-2)25(21)44-16-8-7-15-39-26(40)28(3,38-27(39)41)19-20-11-13-24(43-4)14-12-20/h11-14,17-18,42H,5-10,15-16,19H2,1-4H3,(H,38,41)
AVXDPFPNFWWCJY-UHFFFAOYSA-N
CCCC1=CC(=CC(=C1OCCCCN2C(=O)C(NC2=O)(C)CC3=CC=C(C=C3)OC)CCC)C(C(F)(F)F)(C(F)(F)F)O
C31H38F6N2O5
CCCC1=CC(=CC(=C1OCCCCN2C(=O)C(NC2=O)(C)CC3=CC=C(C=C3)OC)CCC)C(C(F)(F)F)(C(F)(F)F)O
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
3-{4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl}-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
null
{"jp":1,"ep":2,"us":1}
null
InChI=1S/C18H16F6N4O3S/c1-32-11-6-10(26-14(29)9-2-3-9)7-25-13(11)28-5-4-12(27-16(28)30)31-8-17(20,21)15(19)18(22,23)24/h4-7,9,15H,2-3,8H2,1H3,(H,26,29)
AVXIMZIJQYRTSO-UHFFFAOYSA-N
CSC1=C(N=CC(NC(=O)C2CC2)=C1)N1C=CC(OCC(F)(F)C(F)C(F)(F)F)=NC1=O
C18H16F6N4O3S
null
null
N-{6-[4-(2,2,3,4,4,4-hexafluorobutoxy)-2-oxo-1,2-dihydropyrimidin-1-yl]-5-(methylsulfanyl)pyridin-3-yl}cyclopropanecarboxamide
null
null
null
InChI=1S/C12H16N2O4S/c1-16-9-6-5-8(7-10(9)17-2)11(14-19-4)12(15)13-18-3/h5-7H,1-4H3,(H,13,15)/b14-11+
AVXKJDCYECQVGU-SDNWHVSQSA-N
CONC(=O)C(=N\SC)\C1=CC(OC)=C(OC)C=C1
C12H16N2O4S
null
null
(2E)-2-(3,4-dimethoxyphenyl)-N-methoxy-2-[(methylsulfanyl)imino]acetamide
null
null
null
InChI=1S/C11H8BrClF3N3O2S/c1-2-3-7-8(6-17)19-9(18-7)11(12,13)22(20,21)5-4-10(14,15)16/h1H,3-5H2,(H,18,19)
AVXMMNOLEQWDJY-UHFFFAOYSA-N
FC(F)(F)CC[S](=O)(=O)C(Cl)(Br)C1=NC(C#N)=C(CC#C)N1
C11H8BrClF3N3O2S
null
null
2-[bromo(chloro)(3,3,3-trifluoropropanesulfonyl)methyl]-5-(prop-2-yn-1-yl)-1H-imidazole-4-carbonitrile
null
null
null
InChI=1S/C15H12BrF3N6O3S/c1-2-21-29(27,28)9-3-4-11(16)22-14(9)24-8-20-12(7-13(24)26)25-6-5-10(23-25)15(17,18)19/h3-8,21H,2H2,1H3
AVXTXHRSRMOKDO-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C(Br)C=C1)N1C=NC(=CC1=O)N1C=CC(=N1)C(F)(F)F
C15H12BrF3N6O3S
null
null
6-bromo-N-ethyl-2-{6-oxo-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,6-dihydropyrimidin-1-yl}pyridine-3-sulfonamide
null
null
null
InChI=1S/C19H15Cl2IN6O2/c1-10-6-17(13(20)7-11(10)15-8-23-18(21)24-15)30-9-12-14(22)4-3-5-16(12)28-19(29)27(2)25-26-28/h3-8H,9H2,1-2H3,(H,23,24)
AVXUOJQGZMARJL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=CN=C(Cl)N3)C(C)=C2)C(I)=CC=C1
C19H15Cl2IN6O2
null
null
1-(2-{[2-chloro-4-(2-chloro-1H-imidazol-5-yl)-5-methylphenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/H3NO/c1-2/h2H,1H2/i1D,2+2
AVXURJPOCDRRFD-YLRDUFTQSA-N
[2H]N[18OH]
H3NO
null
null
(²H,¹⁸O)hydroxylamine
null
null
null
InChI=1S/C29H29N3O10S2/c1-43(35,36)41-25-23(40-27(26(25)42-44(2,37)38)32-28(34)31-24(33)18-30-32)19-39-29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23,25-27H,19H2,1-2H3,(H,31,33,34)/t23-,25-,26-,27-/m1/s1
AVXYGKWEVJRASL-MIRJVGOZSA-N
C[S](=O)(=O)O[C@@H]1[C@@H](COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)O[C@H]([C@@H]1O[S](C)(=O)=O)N1N=CC(=O)NC1=O
C29H29N3O10S2
null
null
(2R,3R,4R,5R)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-4-(methanesulfonyloxy)-5-[(triphenylmethoxy)methyl]oxolan-3-yl methanesulfonate
null
null
null
InChI=1S/C18H13NO3/c1-12(11-19)21-18(20)10-15-13-6-2-4-8-16(13)22-17-9-5-3-7-14(15)17/h2-10,12H,1H3
AVYAPVCLPUZHEU-UHFFFAOYSA-N
CC(OC(=O)C=C1C2=CC=CC=C2OC2=CC=CC=C12)C#N
C18H13NO3
null
null
1-cyanoethyl 2-(9H-xanthen-9-ylidene)acetate
null
null
null
InChI=1S/C21H24O/c1-2-3-9-18-22-21-16-14-20(15-17-21)13-8-7-12-19-10-5-4-6-11-19/h4-8,10-17H,2-3,9,18H2,1H3/b12-7+,13-8+
AVYMSKWTPGZWIG-INOXDZRUSA-N
CCCCCOC1=CC=C(\C=C\C=C\C2=CC=CC=C2)C=C1
C21H24O
CCCCCOC1=CC=C(C=CC=CC2=CC=CC=C2)C=C1
1-pentoxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
1-(pentyloxy)-4-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]benzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0004150"],"substituents":["Phenoxy compound","Styrene","Phenol ether","Alkyl aryl ether","Monocyclic benzene moiety","Ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Ar...
{"us":10}
null
InChI=1S/C19H18ClN7O2S/c1-10-5-4-6-15(27-19(28)26(3)24-25-27)12(10)9-29-18-23-16(11(2)30-18)14-8-7-13(21)17(20)22-14/h4-8H,9,21H2,1-3H3
AVYNUJWHYZFBGZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(C)S2)C2=CC=C(N)C(Cl)=N2)C(C)=CC=C1
C19H18ClN7O2S
null
null
1-[2-({[4-(5-amino-6-chloropyridin-2-yl)-5-methyl-1,3-thiazol-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H17F3N2O3/c1-23-17(25)16(18(26-3)24(23)2)12-8-4-6-10-14(12)27-15-11-7-5-9-13(15)19(20,21)22/h4-11H,1-3H3
AVYOFMHCSJHTHZ-UHFFFAOYSA-N
COC1=C(C(=O)N(C)N1C)C1=C(OC2=C(C=CC=C2)C(F)(F)F)C=CC=C1
C19H17F3N2O3
null
null
5-methoxy-1,2-dimethyl-4-{2-[2-(trifluoromethyl)phenoxy]phenyl}-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C23H25N3O2/c1-2-10-23(19(7-1)15-20-8-3-5-11-24-20)28-18-22-17-26(13-14-27-22)16-21-9-4-6-12-25-21/h1-12,22H,13-18H2
AVYQPDNFHPSGLY-UHFFFAOYSA-N
C(OC1=C(CC2=CC=CC=N2)C=CC=C1)C1CN(CC2=CC=CC=N2)CCO1
C23H25N3O2
C(OC1=C(CC2=CC=CC=N2)C=CC=C1)C1CN(CC2=CC=CC=N2)CCO1
null
4-[(pyridin-2-yl)methyl]-2-({2-[(pyridin-2-yl)methyl]phenoxy}methyl)morpholine
null
null
null
InChI=1S/C28H22N4O2S/c29-18-19(28(33)34)15-24-12-11-23(35-24)13-14-25-26(30)16-22(17-27(25)31)32(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H,30-31H2,(H,33,34)
AVZAEZNHCOFROT-UHFFFAOYSA-N
NC1=CC(=CC(N)=C1C=CC1=CC=C(S1)C=C(C#N)C(O)=O)N(C1=CC=CC=C1)C1=CC=CC=C1
C28H22N4O2S
null
null
2-cyano-3-(5-{2-[2,6-diamino-4-(diphenylamino)phenyl]ethenyl}thiophen-2-yl)prop-2-enoic acid
null
null
null
InChI=1S/C11H13BrOS/c1-11(2,13)10(12)8-14-9-6-4-3-5-7-9/h3-8,13H,1-2H3/b10-8+
AVZBYGYRZWCLFC-CSKARUKUSA-N
CC(C)(O)C(\Br)=C/SC1=CC=CC=C1
C11H13BrOS
CC(C)(O)C(Br)=CSC1=CC=CC=C1
null
(3E)-3-bromo-2-methyl-4-(phenylsulfanyl)but-3-en-2-ol
null
null
null
InChI=1S/C41H51N5O4/c1-8-29-23-28(17-18-32(29)30-19-21-44(22-20-30)40(48)50-41(5,6)7)26-45-25-27(4)31-13-11-14-33(38(31)45)35-15-12-16-37(43-35)46-36(9-2)34(24-42-46)39(47)49-10-3/h11-18,23-24,27,30H,8-10,19-22,25-26H2,1-7H3
AVZCKJCFMQEZOW-UHFFFAOYSA-N
CCOC(=O)C1=C(CC)N(N=C1)C1=NC(=CC=C1)C1=C2N(CC3=CC(CC)=C(C=C3)C3CCN(CC3)C(=O)OC(C)(C)C)CC(C)C2=CC=C1
C41H51N5O4
CCC1=C(C=CC(=C1)CN2CC(C3=CC=CC(=C32)C4=NC(=CC=C4)N5C(=C(C=N5)C(=O)OCC)CC)C)C6CCN(CC6)C(=O)OC(C)(C)C
tert-butyl 4-[4-[[7-[6-(4-ethoxycarbonyl-5-ethylpyrazol-1-yl)pyridin-2-yl]-3-methyl-2,3-dihydroindol-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylate
tert-butyl 4-{4-[(7-{6-[4-(ethoxycarbonyl)-5-ethyl-1H-pyrazol-1-yl]pyridin-2-yl}-3-methyl-2,3-dihydro-1H-indol-1-yl)methyl]-2-ethylphenyl}piperidine-1-carboxylate
null
null
null
InChI=1S/C17H20O5/c1-16(2,3)22-15(20)13(9-17(10-18)11-21-17)14(19)12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3/t13-,17+/m0/s1
AVZFWPGTUCAOQF-SUMWQHHRSA-N
CC(C)(C)OC(=O)[C@@H](C[C@]1(CO1)C=O)C(=O)C1=CC=CC=C1
C17H20O5
CC(C)(C)OC(=O)C(CC1(CO1)C=O)C(=O)C1=CC=CC=C1
null
tert-butyl (2S)-2-{[(2S)-2-formyloxiran-2-yl]methyl}-3-oxo-3-phenylpropanoate
null
null
null
InChI=1S/C19H16F3N3O3/c1-3-28-24-17(18(26)27-2)25-11-10-13-6-9-15(23-16(13)25)12-4-7-14(8-5-12)19(20,21)22/h4-11H,3H2,1-2H3/b24-17+
AVZGDBPTKGEFRW-JJIBRWJFSA-N
CCO\N=C(\N1C=CC2=CC=C(N=C12)C1=CC=C(C=C1)C(F)(F)F)C(=O)OC
C19H16F3N3O3
null
null
methyl (2E)-2-(ethoxyimino)-2-{6-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetate
null
null
null
InChI=1S/C42H25N3/c1-3-11-29-26(8-1)10-7-15-32(29)38-24-28(20-23-44-38)45-39-25-43-22-21-33(39)36-18-19-37-40-30-12-4-2-9-27(30)16-17-35(40)31-13-5-6-14-34(31)41(37)42(36)45/h1-25H
AVZGWAHIMDLADU-UHFFFAOYSA-N
C1=CC2=CC=C3C4=CC=CC=C4C4=C(C=CC5=C4N(C4=CN=CC=C54)C4=CC=NC(=C4)C4=CC=CC5=C4C=CC=C5)C3=C2C=C1
C42H25N3
null
null
20-[2-(naphthalen-1-yl)pyridin-4-yl]-20,23-diazaheptacyclo[16.11.0.0²,¹¹.0³,⁸.0¹²,¹⁷.0¹⁹,²⁷.0²¹,²⁶]nonacosa-1(18),2,4,6,8,10,12,14,16,19(27),21,23,25,28-tetradecaene
null
null
null
InChI=1S/C24H28ClNS2/c1-17-14-18(2)16-20(15-17)28-24(26-22-10-6-4-8-19(22)3)12-13-27-23-11-7-5-9-21(23)25/h4-13,17-18,20H,14-16H2,1-3H3/b13-12+,26-24?
AVZHLEQLAPABHY-ATOAWRLWSA-N
CC1CC(C)CC(C1)SC(\C=C\SC1=C(Cl)C=CC=C1)=NC1=C(C)C=CC=C1
C24H28ClNS2
null
null
(2E)-3-[(2-chlorophenyl)sulfanyl]-1-[(3,5-dimethylcyclohexyl)sulfanyl]-N-(2-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C20H19F3N2O3S2/c1-3-15(13-5-7-14(8-6-13)30(26,27)20(21,22)23)19-16(18-11-25-12-29-18)9-24-10-17(19)28-4-2/h5-12,15H,3-4H2,1-2H3
AVZHXBZEFZSFRW-UHFFFAOYSA-N
CCOC1=C(C(CC)C2=CC=C(C=C2)[S](=O)(=O)C(F)(F)F)C(=CN=C1)C1=CN=CS1
C20H19F3N2O3S2
null
null
3-ethoxy-5-(1,3-thiazol-5-yl)-4-[1-(4-trifluoromethanesulfonylphenyl)propyl]pyridine
null
null
null
InChI=1S/C31H36N6O3/c32-28(38)26-14-16-37(17-15-26)31(40)36-30(33)35-21-24-11-7-10-23(18-24)20-34-29(39)27(25-12-5-2-6-13-25)19-22-8-3-1-4-9-22/h1-13,18,26-27H,14-17,19-21H2,(H2,32,38)(H,34,39)(H3,33,35,36,40)
AVZIBTCPLDHFAJ-UHFFFAOYSA-N
NC(=O)C1CCN(CC1)C(=O)NC(=N)NCC1=CC=CC(CNC(=O)C(CC2=CC=CC=C2)C2=CC=CC=C2)=C1
C31H36N6O3
null
null
N1-[N-({3-[(2,3-diphenylpropanamido)methyl]phenyl}methyl)carbamimidoyl]piperidine-1,4-dicarboxamide
null
null
null
InChI=1S/C20H24N8O6S2/c1-22-11-17(29)27(2)12-5-8-16(23-10-12)24-19(30)18-25-20(35(4)31)26-28(18)14-7-6-13(34-3)9-15(14)36(21,32)33/h5-10,22H,11H2,1-4H3,(H2,21,32,33)(H,23,24,30)
AVZKRMPZJSYOCO-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC=C(NC(=O)C2=NC(=NN2C2=C(C=C(OC)C=C2)[S](N)(=O)=O)[S](C)=O)N=C1
C20H24N8O6S2
CNCC(=O)N(C)C1=CC=C(NC(=O)C2=NC(=NN2C2=C(C=C(OC)C=C2)S(N)(=O)=O)S(C)=O)N=C1
null
3-methanesulfinyl-1-(4-methoxy-2-sulfamoylphenyl)-N-{5-[N-methyl-2-(methylamino)acetamido]pyridin-2-yl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C35H41ClN2O13S/c1-19-7-13-26(14-8-19)52-35(34(45)46-6)16-27(48-21(3)40)31(38-30(44)18-47-20(2)39)33(51-35)32(50-23(5)42)28(49-22(4)41)17-37-29(43)15-24-9-11-25(36)12-10-24/h7-14,27-28,31-33H,15-18H2,1-6H3,(H,37,43)(H,38,44)/t27-,28+,31+,32+,33+,35-/m0/s1
AVZNMWCUJHTEAT-FDXCXEHVSA-N
null
C35H41ClN2O13S
null
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
methyl (2S,4S,5R,6R)-4-(acetyloxy)-5-[2-(acetyloxy)acetamido]-6-[(1R,2R)-1,2-bis(acetyloxy)-3-[2-(4-chlorophenyl)acetamido]propyl]-2-[(4-methylphenyl)sulfanyl]oxane-2-carboxylate
null
null
null
InChI=1S/C10H20O3/c1-3-4-5-6-10(12)7-8-13-9(2)11/h10,12H,3-8H2,1-2H3
AVZNTZPOQHPCKY-UHFFFAOYSA-N
CCCCCC(O)CCOC(C)=O
C10H20O3
CCCCCC(CCOC(=O)C)O
3-hydroxyoctyl acetate
3-hydroxyoctyl acetate
{"alternativeparents":["CHEMONTID:0001334","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0001722","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic ...
{"ca":1,"ep":3,"us":4,"wo":1}
null
InChI=1S/C22H18F10N6O3S/c1-4-42(40,41)17-15(34-13-6-5-11(9-38(13)17)20(25,26)27)37-8-7-12-14(16(37)39)36(3)18(33-12)35(2)10-19(23,24)21(28,29)22(30,31)32/h5-9H,4,10H2,1-3H3
AVZNYCGCQQTAEO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)N1C=CC2=C(N(C)C(=N2)N(C)CC(F)(F)C(F)(F)C(F)(F)F)C1=O
C22H18F10N6O3S
CCS(=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)N1C=CC2=C(N(C)C(=N2)N(C)CC(F)(F)C(F)(F)C(F)(F)F)C1=O
null
5-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[(2,2,3,3,4,4,4-heptafluorobutyl)(methyl)amino]-3-methyl-3H,4H,5H-imidazo[4,5-c]pyridin-4-one
null
null
null
InChI=1S/C22H26O5/c1-4-21(23)27-20(22(24)26-16(2)3)14-17-10-12-19(13-11-17)25-15-18-8-6-5-7-9-18/h5-13,16,20H,4,14-15H2,1-3H3/t20-/m1/s1
AVZOGPACCQKCBU-HXUWFJFHSA-N
CCC(=O)O[C@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)OC(C)C
C22H26O5
null
null
propan-2-yl (2R)-3-[4-(benzyloxy)phenyl]-2-(propanoyloxy)propanoate
null
null
null
InChI=1S/C19H17F5N2O3S/c20-5-6-26-17-3-2-16(9-13(17)1-4-18(26)27)25-30(28,29)11-12-7-14(19(22,23)24)10-15(21)8-12/h2-3,7-10,25H,1,4-6,11H2
AVZPZFDHFPRJNI-UHFFFAOYSA-N
FCCN1C(=O)CCC2=CC(N[S](=O)(=O)CC3=CC(=CC(F)=C3)C(F)(F)F)=CC=C12
C19H17F5N2O3S
null
null
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[1-(2-fluoroethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
null
null
null
InChI=1S/C23H21ClF3N5O4/c1-11(2)21-20(28-12(3)35-21)13-8-15(24)19(9-16(13)25)34-10-14-17(32-23(33)31(4)29-30-32)6-5-7-18(14)36-22(26)27/h5-9,11,22H,10H2,1-4H3
AVZQMRORQUMSSW-UHFFFAOYSA-N
CC(C)C1=C(N=C(C)O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1F
C23H21ClF3N5O4
null
null
1-[2-({2-chloro-5-fluoro-4-[2-methyl-5-(propan-2-yl)-1,3-oxazol-4-yl]phenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14Cl2N6/c17-13-2-1-10(6-14(13)18)9-24-4-3-12-5-11(7-21-15(12)24)8-22-23-16(19)20/h1-8H,9H2,(H4,19,20,23)/b22-8+
AVZQPHLOHFWMED-GZIVZEMBSA-N
NC(=N)N\N=C\C1=CN=C2N(CC3=CC(Cl)=C(Cl)C=C3)C=CC2=C1
C16H14Cl2N6
NC(=N)NN=CC1=CN=C2N(CC3=CC(Cl)=C(Cl)C=C3)C=CC2=C1
null
N-[(E)-({1-[(3,4-dichlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}methylidene)amino]guanidine
null
null
null
InChI=1S/C10H22N.HI/c1-6-7-8-10(2)9-11(3,4)5;/h8H,6-7,9H2,1-5H3;1H/q+1;/p-1
AVZUODKTKPGNQY-UHFFFAOYSA-M
[I-].CCCC=C(C)C[N+](C)(C)C
C10H22IN
[I-].CCCC=C(C)C[N+](C)(C)C
null
trimethyl(2-methylhex-2-en-1-yl)azanium iodide
null
null
null
InChI=1S/C21H21ClN2O4/c1-2-4-21(25)28-12-11-19(16-5-3-6-18(13-16)24(26)27)20(14-23)15-7-9-17(22)10-8-15/h3,5-10,13,19-20H,2,4,11-12H2,1H3/t19-,20-/m0/s1
AVZVWVRXLBZPTA-YLBUIOQXSA-N
CCCC(=O)OCC[C@H]([C@@H](C#N)C1=CC=C(Cl)C=C1)C1=CC(=CC=C1)[N](=O)=O
C21H21ClN2O4
null
null
(3R,4R)-4-(4-chlorophenyl)-4-cyano-3-(3-nitrophenyl)butyl butanoate
null
null
null
InChI=1S/C17H11ClF8N2OS/c1-27-12-5-3-9(30-17(24,25)26)7-13(12)28-14(29)10-4-2-8(6-11(10)18)15(19,20)16(21,22)23/h2-7,27H,1H3,(H,28,29)
AVZXDGOEESXAKK-UHFFFAOYSA-N
CNC1=C(NC(=O)C2=C(Cl)C=C(C=C2)C(F)(F)C(F)(F)F)C=C(SC(F)(F)F)C=C1
C17H11ClF8N2OS
null
null
2-chloro-N-[2-(methylamino)-5-[(trifluoromethyl)sulfanyl]phenyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide
null
null
null
InChI=1S/C26H23NO5S/c1-17-8-14-20(15-9-17)33(29,30)27-23(28)16-26(2,18-10-12-19(31-3)13-11-18)25-24(27)21-6-4-5-7-22(21)32-25/h4-15H,16H2,1-3H3/t26-/m1/s1
AWAHITOIADWHJP-AREMUKBSSA-N
COC1=CC=C(C=C1)[C@@]1(C)CC(=O)N(C2=C1OC1=CC=CC=C21)[S](=O)(=O)C1=CC=C(C)C=C1
C26H23NO5S
null
null
(6R)-6-(4-methoxyphenyl)-6-methyl-3-(4-methylbenzenesulfonyl)-8-oxa-3-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-4-one
null
null
null
InChI=1S/C39H34NO2P/c41-39-38-12-6-5-11-37(38)26-40(39)25-30-15-13-29(14-16-30)21-22-43(42,27-31-17-19-33-7-1-3-9-35(33)23-31)28-32-18-20-34-8-2-4-10-36(34)24-32/h1-20,23-24H,21-22,25-28H2
AWAJUMJIVBQOGW-UHFFFAOYSA-N
null
C39H34NO2P
null
2-[[4-[2-[bis(naphthalen-2-ylmethyl)phosphoryl]ethyl]phenyl]methyl]-3H-isoindol-1-one
2-{[4-(2-{bis[(naphthalen-2-yl)methyl]phosphoryl}ethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C21H15BrClF3N6O2S/c1-31-20(33)32(30-29-31)15-4-2-3-11(10-5-6-10)12(15)9-34-19-28-17(18(23)35-19)16-13(21(24,25)26)7-27-8-14(16)22/h2-4,7-8,10H,5-6,9H2,1H3
AWAKCPGSPLYKDX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(Cl)S2)C2=C(Br)C=NC=C2C(F)(F)F)C(=CC=C1)C1CC1
C21H15BrClF3N6O2S
null
null
1-{2-[({4-[3-bromo-5-(trifluoromethyl)pyridin-4-yl]-5-chloro-1,3-thiazol-2-yl}oxy)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H18Cl2OS/c1-11-4-6-14(7-5-11)16-9-15(12(2)8-17(16)21)19-18(23)10-24-13(3)20(19)22/h4-9,13H,10H2,1-3H3
AWALBVYRTVVOHR-UHFFFAOYSA-N
CC1SCC(=O)C(=C1Cl)C1=CC(=C(Cl)C=C1C)C1=CC=C(C)C=C1
C20H18Cl2OS
null
null
5-chloro-4-{6-chloro-4,4'-dimethyl-[1,1'-biphenyl]-3-yl}-6-methyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C19H19N3O3/c1-4-25-22-18(19(23)24-3)10-16-9-14(6-5-13(16)2)15-7-8-17(11-20)21-12-15/h5-9,12H,4,10H2,1-3H3/b22-18+
AWALXQRYWOQBLI-RELWKKBWSA-N
CCO\N=C(/CC1=C(C)C=CC(=C1)C1=CN=C(C=C1)C#N)C(=O)OC
C19H19N3O3
null
null
methyl (2E)-3-[5-(6-cyanopyridin-3-yl)-2-methylphenyl]-2-(ethoxyimino)propanoate
null
null
null
InChI=1S/C9H17NO4S/c1-15(11,12)13-5-4-10-6-8-2-3-9(7-10)14-8/h8-9H,2-7H2,1H3
AWAMQEYHRIIOJH-UHFFFAOYSA-N
CS(=O)(=O)OCCN1CC2CCC(C1)O2
C9H17NO4S
CS(=O)(=O)OCCN1CC2CCC(C1)O2
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl methanesulfonate
2-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}ethyl methanesulfonate
null
null
null
InChI=1S/C17H21N3O2/c1-17(9-19(2)10-17)14-7-11-6-12(22-3)8-13-15(11)20(14)5-4-18-16(13)21/h6-8H,4-5,9-10H2,1-3H3,(H,18,21)
AWANWEXHTPKMFT-UHFFFAOYSA-N
COC1=CC2=C3N(CCNC2=O)C(=CC3=C1)C1(C)CN(C)C1
C17H21N3O2
null
null
2-(1,3-dimethylazetidin-3-yl)-6-methoxy-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C33H67O4PS2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-38(39,40-32-33(34)35-3)37-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-32H2,1-3H3
AWAWCCSSVYRZHP-UHFFFAOYSA-N
CCCCCCCCCCCCCCCO[P](=S)(OCCCCCCCCCCCCCCC)SCC(=O)OC
C33H67O4PS2
null
null
methyl 2-{[bis(pentadecyloxy)(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}acetate
null
null
null
InChI=1S/C25H28Cl2N4O3/c1-3-34-25(33)18-10-12-30(13-11-18)29-24(32)21-15-23(17-6-4-16(2)5-7-17)31(28-21)22-9-8-19(26)14-20(22)27/h4-9,14,18,23H,3,10-13,15H2,1-2H3,(H,29,32)
AWBCGINCCDICGI-UHFFFAOYSA-N
CCOC(=O)C1CCN(CC1)NC(=O)C1=NN(C(C1)C1=CC=C(C)C=C1)C1=C(Cl)C=C(Cl)C=C1
C25H28Cl2N4O3
CCOC(=O)C1CCN(CC1)NC(=O)C1=NN(C(C1)C1=CC=C(C)C=C1)C1=C(Cl)C=C(Cl)C=C1
null
ethyl 1-[1-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-amido]piperidine-4-carboxylate
null
null
null
InChI=1S/C16H23N3O4S/c1-16(2,23)12-11-5-9(13(15(21)22)19(11)14(12)20)7-24-10-3-4-18(6-10)8-17/h8,10-12,17,23H,3-7H2,1-2H3,(H,21,22)
AWBFGKIXHDGLJD-UHFFFAOYSA-N
CC(C)(O)C1C2CC(CSC3CCN(C3)C=N)=C(N2C1=O)C(O)=O
C16H23N3O4S
CC(C)(O)C1C2CC(CSC3CCN(C3)C=N)=C(N2C1=O)C(O)=O
null
3-{[(1-carboximidoylpyrrolidin-3-yl)sulfanyl]methyl}-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C24H27FN6O/c25-20-10-8-18(9-11-20)23-27-24(19-5-1-2-6-19)31(28-23)17-22(32)30-15-13-29(14-16-30)21-7-3-4-12-26-21/h3-4,7-12,19H,1-2,5-6,13-17H2
AWBFJGQIMXHIJU-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=NN(CC(=O)N2CCN(CC2)C2=CC=CC=N2)C(=N1)C1CCCC1
C24H27FN6O
C1CCC(C1)C2=NC(=NN2CC(=O)N3CCN(CC3)C4=CC=CC=N4)C5=CC=C(C=C5)F
2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
2-[5-cyclopentyl-3-(4-fluorophenyl)-1H-1,2,4-triazol-1-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003314","CHEMONTID:0003901","CHEMONTID:0001100","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"us":2}
null
InChI=1S/C37H39N4/c1-5-38-32-24-22-30(28-16-11-9-12-17-28)26-34(32)40(7-3)36(38)20-15-21-37-39(6-2)33-25-23-31(27-35(33)41(37)8-4)29-18-13-10-14-19-29/h9-27H,5-8H2,1-4H3/q+1
AWBFSNMDAZBYPE-UHFFFAOYSA-N
CCN1C(=CC=CC2=[N+](CC)C3=CC(=CC=C3N2CC)C2=CC=CC=C2)N(CC)C2=CC(=CC=C12)C1=CC=CC=C1
C37H39N4
null
null
2-[3-(1,3-diethyl-5-phenyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-5-phenyl-1H-1,3-benzodiazol-3-ium
null
null
null
InChI=1S/C46H71N3O12/c1-9-12-27(2)41-30(5)17-18-45(61-41)24-35-22-34(60-45)16-15-29(4)40(59-38-23-37(53-8)42(32(7)57-38)56-26-54-20-11-19-48-49-47)28(3)13-10-14-33-25-55-43-39(50)31(6)21-36(44(51)58-35)46(33,43)52/h10,13-15,21,27-28,30,32,34-43,50,52H,9,11-12,16-20,22-26H2,1-8H3/b13-10+,29-15+,33-14+/t27?,28-,30-,32-,3...
AWBGGNYABWERLJ-YJFFZBLXSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@H](OCOCCCN=[N+]=[N-])[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C(C)CCC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C46H71N3O12
null
null
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5R,6S)-5-[(3-azidopropoxy)methoxy]-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(pentan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
null
null
null
InChI=1S/C22H15F3N2O2/c23-14-10-18(22(25)27-13-14)19(12-26)17(16-8-4-5-9-20(16)24)11-21(28)29-15-6-2-1-3-7-15/h1-10,13,17,19H,11H2/t17-,19+/m1/s1
AWBGSQYZQQRVHI-ZSFWTHPBSA-N
FC1=CC([C@@H](C#N)[C@H](CC(=O)OC2=CC=CC=C2)C2=C(F)C=CC=C2)=C(F)N=C1
C22H15F3N2O2
null
null
phenyl (3S,4S)-4-cyano-4-(2,5-difluoropyridin-3-yl)-3-(2-fluorophenyl)butanoate
null
null
null
InChI=1S/C27H28N2O3/c1-19(2)29(27(31)28-25-15-7-11-20-9-3-5-13-23(20)25)17-22(30)18-32-26-16-8-12-21-10-4-6-14-24(21)26/h3-16,19,22,30H,17-18H2,1-2H3,(H,28,31)
AWBIFPOGCNDCMH-UHFFFAOYSA-N
CC(C)N(CC(O)COC1=CC=CC2=C1C=CC=C2)C(=O)NC1=CC=CC2=C1C=CC=C2
C27H28N2O3
null
null
3-[2-hydroxy-3-(naphthalen-1-yloxy)propyl]-1-(naphthalen-1-yl)-3-(propan-2-yl)urea
null
null
null
InChI=1S/C19H9Cl2F6N7OS/c1-7-29-13(19(25,26)27)11(36-7)14(35)30-10-5-3-2-4-8(10)9-6-28-17(31-12(9)18(22,23)24)34-16(21)32-15(20)33-34/h2-6H,1H3,(H,30,35)
AWBMIALRMFLPDB-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)NC1=C(C=CC=C1)C1=CN=C(N=C1C(F)(F)F)N1N=C(Cl)N=C1Cl)C(F)(F)F
C19H9Cl2F6N7OS
null
null
N-{2-[2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]phenyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C23H13Cl2F6N5O/c1-11-14(10-36(35-11)23(29,30)31)18-15(24)9-17(33-20(18)25)12-5-2-3-7-16(12)34-21(37)13-6-4-8-32-19(13)22(26,27)28/h2-10H,1H3,(H,34,37)
AWBRJGCKSZRLRE-UHFFFAOYSA-N
CC1=NN(C=C1C1=C(Cl)C=C(N=C1Cl)C1=C(NC(=O)C2=C(N=CC=C2)C(F)(F)F)C=CC=C1)C(F)(F)F
C23H13Cl2F6N5O
null
null
N-(2-{4,6-dichloro-5-[3-methyl-1-(trifluoromethyl)-1H-pyrazol-4-yl]pyridin-2-yl}phenyl)-2-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C19H17ClF7N/c1-10(2)6-12-9-28-8-11(3)16(12)17(21,22)14-5-4-13(7-15(14)20)18(23,24)19(25,26)27/h4-5,7-10H,6H2,1-3H3
AWCALGBZGISUNS-UHFFFAOYSA-N
CC(C)CC1=CN=CC(C)=C1C(F)(F)C1=C(Cl)C=C(C=C1)C(F)(F)C(F)(F)F
C19H17ClF7N
null
null
4-{[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]difluoromethyl}-3-methyl-5-(2-methylpropyl)pyridine
null
null
null
InChI=1S/C27H21Cl2F3N6O3/c1-16(39)38(24(40)12-21-5-3-4-8-34-21)36(2)23-13-22(7-6-17(23)14-33)37-15-26(27(30,31)32,35-25(37)41)18-9-19(28)11-20(29)10-18/h3-11,13H,12,15H2,1-2H3,(H,35,41)
AWCDFANRUONLEY-UHFFFAOYSA-N
CN(N(C(C)=O)C(=O)CC1=CC=CC=N1)C1=C(C=CC(=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C#N
C27H21Cl2F3N6O3
null
null
N-acetyl-N'-{2-cyano-5-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]phenyl}-N'-methyl-2-(pyridin-2-yl)acetohydrazide
null
null
null
InChI=1S/C16H17F3N4O2S/c1-9-4-5-11(13-20-14(25-21-13)16(17,18)19)8-12(9)24-15(26)23-7-6-22(3)10(23)2/h4-5,8,10H,6-7H2,1-3H3
AWCIOVCVDLUPMZ-UHFFFAOYSA-N
CC1N(C)CCN1C(=S)OC1=C(C)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C16H17F3N4O2S
null
null
2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl 2,3-dimethylimidazolidine-1-carbothioate
null
null
null