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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/C11H10N2OS/c1-8(13-14)10-5-6-11(15-10)9-4-2-3-7-12-9/h2-7,14H,1H3/b13-8+
AVMUSFLOBFCGTJ-MDWZMJQESA-N
C/C(=N\O)/C1=CC=C(S1)C2=CC=CC=N2
C11H10N2OS
CC(=NO)C1=CC=C(S1)C2=CC=CC=N2
(NE)-N-[1-(5-pyridin-2-ylthiophen-2-yl)ethylidene]hydroxylamine
(E)-N-{1-[5-(pyridin-2-yl)thiophen-2-yl]ethylidene}hydroxylamine
null
null
null
InChI=1S/C22H15F5N6O3S/c1-3-37(35,36)15-6-12(17-14(24)7-13(23)10-30-17)9-29-18(15)19-21(34)31-20(33(2)32-19)11-4-5-16(28-8-11)22(25,26)27/h4-10H,3H2,1-2H3
AVMVABDRFOHPSY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=C(F)C=C(F)C=N1)C1=NN(C)C(=NC1=O)C1=CN=C(C=C1)C(F)(F)F
C22H15F5N6O3S
null
null
6-[5'-(ethanesulfonyl)-3,5-difluoro-[2,3'-bipyridin]-6'-yl]-2-methyl-3-[6-(trifluoromethyl)pyridin-3-yl]-2,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C14H11Cl2N3O2S2/c1-14(2,13-17-6-9(22-13)12(20)21)19-4-3-8(18-19)11-7(15)5-10(16)23-11/h3-6H,1-2H3,(H,20,21)
AVMXHJRTXOSRMP-UHFFFAOYSA-N
CC(C)(N1C=CC(=N1)C1=C(Cl)C=C(Cl)S1)C1=NC=C(S1)C(O)=O
C14H11Cl2N3O2S2
null
null
2-{2-[3-(3,5-dichlorothiophen-2-yl)-1H-pyrazol-1-yl]propan-2-yl}-1,3-thiazole-5-carboxylic acid
null
null
null
InChI=1S/C18H20F3N3O2/c1-4-9-26-15-11-22-10-12(2)16(15)23-13-5-7-14(8-6-13)24(3)17(25)18(19,20)21/h5-8,10-11H,4,9H2,1-3H3,(H,22,23)
AVNAFKBTOQINIV-UHFFFAOYSA-N
CCCOC1=CN=CC(C)=C1NC1=CC=C(C=C1)N(C)C(=O)C(F)(F)F
C18H20F3N3O2
null
null
2,2,2-trifluoro-N-methyl-N-{4-[(3-methyl-5-propoxypyridin-4-yl)amino]phenyl}acetamide
null
null
null
InChI=1S/C40H50F3N5O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-36(49)44-38-37(46-45-31-25-23-30(24-26-31)40(41,42)43)39(50)48(47-38)32-27-28-34(35(29-32)55(51,52)53)54-33-20-17-16-18-21-33/h16-18,20-21,23-29,37H,2-15,19,22H2,1H3,(H,44,47,49)(H,51,52,53)
AVNBXKFHWDVZPT-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1N=NC1=CC=C(C=C1)C(F)(F)F)C1=CC(=C(OC2=CC=CC=C2)C=C1)[S](O)(=O)=O
C40H50F3N5O6S
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1N=NC1=CC=C(C=C1)C(F)(F)F)C1=CC(=C(OC2=CC=CC=C2)C=C1)S(O)(=O)=O
null
5-(3-octadecanamido-5-oxo-4-{2-[4-(trifluoromethyl)phenyl]diazen-1-yl}-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid
null
null
null
InChI=1S/C15H17O6PS2.2Na/c1-11(2)22(12-5-3-7-14(9-12)23(16,17)18)13-6-4-8-15(10-13)24(19,20)21;;/h3-11H,1-2H3,(H,16,17,18)(H,19,20,21);;
AVNCQNYSUZOLPL-UHFFFAOYSA-N
[Na].[Na].CC(C)P(C1=CC(=CC=C1)[S](O)(=O)=O)C1=CC(=CC=C1)[S](O)(=O)=O
C15H17Na2O6PS2
null
null
3-[(propan-2-yl)(3-sulfophenyl)phosphanyl]benzene-1-sulfonic acid disodium
null
null
null
InChI=1S/C17H11ClF7NO2S/c1-3-9-7-26-8-13(29(2,27)28)14(9)15(19,20)11-5-4-10(6-12(11)18)16(21,22)17(23,24)25/h3-8H,1H2,2H3
AVNDHGCGUXKCPO-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=CC(C=C)=C1C(F)(F)C1=C(Cl)C=C(C=C1)C(F)(F)C(F)(F)F
C17H11ClF7NO2S
null
null
4-{[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]difluoromethyl}-3-ethenyl-5-methanesulfonylpyridine
null
null
null
InChI=1S/C30H25ClF4N4O6/c1-17-8-9-19(10-24(17)44-16-28(42)45-15-26(40)36-14-18-6-4-3-5-7-18)37-22-12-23(21(32)11-20(22)31)39-27(41)13-25(30(33,34)35)38(2)29(39)43/h3-13,37H,14-16H2,1-2H3,(H,36,40)
AVNGPAIHQYZUGI-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(NC2=CC(OCC(=O)OCC(=O)NCC3=CC=CC=C3)=C(C)C=C2)=C(Cl)C=C1F
C30H25ClF4N4O6
null
null
(benzylcarbamoyl)methyl 2-[5-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}amino)-2-methylphenoxy]acetate
null
null
null
InChI=1S/C30H36N6O4S/c1-19-13-23(9-12-27(19)41(31,38)39)26-15-33-35-18-24(14-32-28(26)35)22-7-10-25(11-8-22)36-20(2)16-34(17-21(36)3)29(37)40-30(4,5)6/h7-15,18,20-21H,16-17H2,1-6H3,(H2,31,38,39)/t20-,21+
AVNIGUQKJIVZSX-OYRHEFFESA-N
C[C@H]1CN(C[C@@H](C)N1C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC(C)=C(C=C1)[S](N)(=O)=O)C(=O)OC(C)(C)C
C30H36N6O4S
null
null
tert-butyl (3R,5S)-3,5-dimethyl-4-{4-[3-(3-methyl-4-sulfamoylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}piperazine-1-carboxylate
null
null
null
InChI=1S/C16H19BrN4O3/c1-10(12-4-2-3-5-13(12)17)18-14-19-15(22)21(16(23)20-14)11-6-8-24-9-7-11/h2-5,10-11H,6-9H2,1H3,(H2,18,19,20,22,23)
AVNILXFSWDUACL-UHFFFAOYSA-N
CC(C1=CC=CC=C1Br)NC2=NC(=O)N(C(=O)N2)C3CCOCC3
C16H19BrN4O3
CC(C1=CC=CC=C1Br)NC2=NC(=O)N(C(=O)N2)C3CCOCC3
6-[1-(2-bromophenyl)ethylamino]-3-(oxan-4-yl)-1H-1,3,5-triazine-2,4-dione
6-{[1-(2-bromophenyl)ethyl]amino}-3-(oxan-4-yl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
null
null
null
InChI=1S/C20H23NO3/c22-13-5-4-8-18-14-19(24-20(23)21-18)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-3,6-7,9-12,18-19,22H,4-5,8,13-14H2,(H,21,23)/t18-,19+/m0/s1
AVNIOFZWCUQBJD-QINVSXPYSA-N
OCCCC[C@H]1C[C@@H](OC(=O)N1)C1=CC=C(C=C1)C1=CC=CC=C1
C20H23NO3
null
null
(4S,6R)-6-{[1,1'-biphenyl]-4-yl}-4-(4-hydroxybutyl)-1,3-oxazinan-2-one
null
null
null
InChI=1S/C24H20BrClN2O2S/c25-18-11-9-17(10-12-18)21(16-27)20(22-7-4-8-23(26)28-22)15-24(29)30-13-14-31-19-5-2-1-3-6-19/h1-12,20-21H,13-15H2/t20-,21+/m0/s1
AVNJAANHRJZIKS-LEWJYISDSA-N
ClC1=NC(=CC=C1)[C@@H](CC(=O)OCCSC1=CC=CC=C1)[C@H](C#N)C1=CC=C(Br)C=C1
C24H20BrClN2O2S
null
null
2-(phenylsulfanyl)ethyl (3S,4S)-4-(4-bromophenyl)-3-(6-chloropyridin-2-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C35H50N4O5/c1-21-28-17-27(35(28,3)4)18-29(21)37-34(43)32-31(22(2)41)30(20-40)44-39(32)19-23-9-7-10-24(15-23)25-11-8-12-26(16-25)33(42)36-13-14-38(5)6/h7-12,15-16,21-22,27-32,40-41H,13-14,17-20H2,1-6H3,(H,36,42)(H,37,43)/t21-,22-,27+,28-,29-,30-,31+,32-/m0/s1
AVNLBONLZHTXEJ-UTGDUIGISA-N
C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1NC(=O)[C@@H]3[C@@H]([C@@H](ON3CC4=CC(=CC=C4)C5=CC(=CC=C5)C(=O)NCCN(C)C)CO)[C@H](C)O
C35H50N4O5
CC1C2CC(C2(C)C)CC1NC(=O)C3C(C(ON3CC4=CC(=CC=C4)C5=CC(=CC=C5)C(=O)NCCN(C)C)CO)C(C)O
(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
(3S,4R,5R)-2-[(3'-{[2-(dimethylamino)ethyl]carbamoyl}-[1,1'-biphenyl]-3-yl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-1,2-oxazolidine-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0000051","CHEMONTID:0001564","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0002083","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001663","CHEMONTID:0000158","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000...
{"us":1}
null
InChI=1S/C24H24FN7O2S/c1-27-13-21(34)31(2)16-5-4-15(19(25)12-16)11-20(33)23-29-24(35-3)30-32(23)17-6-7-18-14(10-17)8-9-28-22(18)26/h4-10,12,27H,11,13H2,1-3H3,(H2,26,28)
AVNNKZYZPRUCDQ-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC(F)=C(CC(=O)C2=NC(SC)=NN2C2=CC3=C(C=C2)C(N)=NC=C3)C=C1
C24H24FN7O2S
null
null
N-(4-{2-[1-(1-aminoisoquinolin-6-yl)-3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}-3-fluorophenyl)-N-methyl-2-(methylamino)acetamide
null
null
null
InChI=1S/C21H19N/c1-16-20(17-10-4-2-5-11-17)21(16,18-12-6-3-7-13-18)19-14-8-9-15-22-19/h2-16,20H,1H3/t16-,20+,21+/m1/s1
AVNPQLDTHGOJMF-MZNXPRMRSA-N
C[C@@H]1[C@@H](C2=CC=CC=C2)[C@@]1(C1=CC=CC=C1)C1=CC=CC=N1
C21H19N
null
null
2-[(1S,2R,3S)-2-methyl-1,3-diphenylcyclopropyl]pyridine
null
null
null
InChI=1S/C20H32N2O7/c1-8-27-15(23)9-10-21-12-13-11-14(17(25)28-19(2,3)4)22(16(13)24)18(26)29-20(5,6)7/h12,14,21H,8-11H2,1-7H3/b13-12+/t14-/m0/s1
AVNSSSCENUPHHU-FNDVETGQSA-N
CCOC(=O)CCN\C=C1/C[C@H](N(C(=O)OC(C)(C)C)C1=O)C(=O)OC(C)(C)C
C20H32N2O7
CCOC(=O)CCNC=C1CC(N(C(=O)OC(C)(C)C)C1=O)C(=O)OC(C)(C)C
null
1,2-di-tert-butyl (2S,4E)-4-{[(3-ethoxy-3-oxopropyl)amino]methylidene}-5-oxopyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C30H27N9O2/c1-41-18-23-16-25(39(37-23)26-11-8-20-12-13-33-28(31)27(20)36-26)29(40)35-22-9-6-19(7-10-22)24-5-3-2-4-21(24)17-38-15-14-34-30(38)32/h2-16H,17-18H2,1H3,(H2,31,33)(H2,32,34)(H,35,40)
AVNTUDRLFBPEQM-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)C1=C(CN2C=CN=C2N)C=CC=C1)C1=NC2=C(C=CN=C2N)C=C1
C30H27N9O2
COCC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)C1=C(CN2C=CN=C2N)C=CC=C1)C1=NC2=C(C=CN=C2N)C=C1
null
1-(8-amino-1,7-naphthyridin-2-yl)-N-{2'-[(2-amino-1H-imidazol-1-yl)methyl]-[1,1'-biphenyl]-4-yl}-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C18H10BrClFN3O/c1-24-16(13-7-2-10(9-22)8-14(13)21)15(18(20)23-24)17(25)11-3-5-12(19)6-4-11/h2-8H,1H3
AVNUUFKUTJJJGF-UHFFFAOYSA-N
CN1N=C(Cl)C(C(=O)C2=CC=C(Br)C=C2)=C1C1=C(F)C=C(C=C1)C#N
C18H10BrClFN3O
null
null
4-[4-(4-bromobenzoyl)-3-chloro-1-methyl-1H-pyrazol-5-yl]-3-fluorobenzonitrile
null
null
null
InChI=1S/C15H19Cl2N5.ClH/c1-9-4-6-15(7-5-9)21-13(18)20-14(19)22(15)10-2-3-11(16)12(17)8-10;/h2-3,8-9H,4-7H2,1H3,(H4,18,19,20,21);1H
AVNVMNQIBJSHLL-UHFFFAOYSA-N
Cl.CC1CCC2(CC1)N=C(N)N=C(N)N2C1=CC(Cl)=C(Cl)C=C1
C15H20Cl3N5
null
null
5-(3,4-dichlorophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine hydrochloride
null
null
null
InChI=1S/C17H16F5N7O3S/c1-9-4-3-5-12(28-16(31)27(2)25-26-28)10(9)7-33-15(32-8-30)24-29-13(14(18)19)11(6-23-29)17(20,21)22/h3-6,14,30H,7-8H2,1-2H3
AVNVYIAOPXBMCR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OCO)=NN2N=CC(=C2C(F)F)C(F)(F)F)C(C)=CC=C1
C17H16F5N7O3S
null
null
1-(2-{[({[5-(difluoromethyl)-4-(trifluoromethyl)-1H-pyrazol-1-yl]imino}(hydroxymethoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H11F3N2OS.C2HF3O2/c1-13-2-4(10)5(12)11-3-6(7,8)9;3-2(4,5)1(6)7/h4H,2-3,10H2,1H3,(H,11,12);(H,6,7)/t4-;/m1./s1
AVNXPWQNTIKRJT-PGMHMLKASA-N
OC(=O)C(F)(F)F.CSC[C@@H](N)C(=O)NCC(F)(F)F
C8H12F6N2O3S
null
null
(2S)-2-amino-3-(methylsulfanyl)-N-(2,2,2-trifluoroethyl)propanamide; trifluoroacetic acid
null
null
null
InChI=1S/C27H27ClN6O6/c1-19-21(7-6-12-29-19)13-25(35)40-26(27(36)39-22-8-4-3-5-9-22)33-18-31(2)17-32(24(33)16-34(37)38)15-20-10-11-23(28)30-14-20/h3-12,14,16,26H,13,15,17-18H2,1-2H3/b24-16+
AVODHCCFIUSCTQ-LFVJCYFKSA-N
CN1CN(CC2=CN=C(Cl)C=C2)\C(=C/[N](=O)=O)N(C1)C(OC(=O)CC1=C(C)N=CC=C1)C(=O)OC1=CC=CC=C1
C27H27ClN6O6
null
null
phenyl 2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-5-methyl-2-(nitromethylidene)-1,3,5-triazinan-1-yl]-2-{[2-(2-methylpyridin-3-yl)acetyl]oxy}acetate
null
null
null
InChI=1S/C26H22F9N5O5S/c1-4-46(42,43)21-20(38-23-37-18(7-8-39(21)23)45-17-6-5-14(10-36-17)25(30,31)32)15-11-40(13(2)3)19(9-16(15)41)44-12-24(28,29)22(27)26(33,34)35/h5-11,13,22H,4,12H2,1-3H3
AVODHLTUKOSGAT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(OC3=CC=C(C=N3)C(F)(F)F)C=CN12)C1=CN(C(C)C)C(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C26H22F9N5O5S
null
null
5-[3-(ethanesulfonyl)-7-{[5-(trifluoromethyl)pyridin-2-yl]oxy}imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,4,4,4-hexafluorobutoxy)-1-(propan-2-yl)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C9H16N2O2/c1-2-3-6-8(12)5-4-7(11-6)9(10)13/h2,6-8,11-12H,1,3-5H2,(H2,10,13)/t6-,7+,8-/m0/s1
AVOFXIYYJAUIKC-RNJXMRFFSA-N
NC(=O)[C@H]1CC[C@H](O)[C@H](CC=C)N1
C9H16N2O2
null
null
(2R,5S,6S)-5-hydroxy-6-(prop-2-en-1-yl)piperidine-2-carboxamide
null
null
null
InChI=1S/C22H21F2IN6O2S/c1-5-12-9-13(20-19(24)21(33-4)26-29(20)2)15(23)10-18(12)34-11-14-16(25)7-6-8-17(14)31-22(32)30(3)27-28-31/h6-10H,5,11H2,1-4H3
AVOGLPYOLGSSRW-UHFFFAOYSA-N
CCC1=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C(F)C(=C1)C1=C(F)C(OC)=NN1C
C22H21F2IN6O2S
null
null
1-[2-({[2-ethyl-5-fluoro-4-(4-fluoro-3-methoxy-1-methyl-1H-pyrazol-5-yl)phenyl]sulfanyl}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H35FN6O3S/c1-16(2)18-6-7-21(34-14-22(17(34)3)38(5,36)37)20-13-30-25(12-19(18)20)31-24-8-10-29-26(32-24)33-11-9-27(4,35)23(28)15-33/h6-8,10,12-13,16-17,22-23,35H,9,11,14-15H2,1-5H3,(H,29,30,31,32)/t17-,22+,23-,27+/m1/s1
AVOIFCMDHTYLQE-ATCQHAHASA-N
CC(C)C1=CC=C(N2C[C@@H]([C@H]2C)[S](C)(=O)=O)C2=C1C=C(NC1=NC(=NC=C1)N1CC[C@](C)(O)[C@H](F)C1)N=C2
C27H35FN6O3S
null
null
(3R,4S)-3-fluoro-1-[4-({8-[(2R,3S)-3-methanesulfonyl-2-methylazetidin-1-yl]-5-(propan-2-yl)isoquinolin-3-yl}amino)pyrimidin-2-yl]-4-methylpiperidin-4-ol
null
null
null
InChI=1S/C52H84N18O16/c1-5-25(4)41(50(85)68-40(24(2)3)49(84)64-31(15-17-37(55)74)45(80)65-32(21-38(56)75)46(81)62-29(42(58)77)8-6-18-61-52(59)60)69-48(83)35-9-7-19-70(35)51(86)34(20-26-10-12-27(72)13-11-26)67-47(82)33(22-39(57)76)66-44(79)30(14-16-36(54)73)63-43(78)28(53)23-71/h10-13,24-25,28-35,40-41,71-72H,5-9,14-23,...
AVOIPCFASMPBOY-QJDMFOOFSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
C52H84N18O16
null
null
(2S)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-methylbutanamido]-N-[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-carbamoylethyl]p...
null
null
null
InChI=1S/C21H11F9IN5O3S/c1-35-18(37)36(34-33-35)12-3-2-4-13(39-21(28,29)30)10(12)8-38-14-6-5-9(7-11(14)19(22,23)24)15-16(31)32-17(40-15)20(25,26)27/h2-7H,8H2,1H3
AVONMAMBVGZLMX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(I)N=C(S2)C(F)(F)F)C(F)(F)F)C(OC(F)(F)F)=CC=C1
C21H11F9IN5O3S
null
null
1-[2-({4-[4-iodo-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H23Br2N3O2/c1-2-39-31-28(26-14-8-9-15-35-26)25-19-36-29(21-12-6-7-13-21)27(20-10-4-3-5-11-20)30(25)37(32(31)38)24-17-22(33)16-23(34)18-24/h3-12,14-19H,2,13H2,1H3
AVOQGMRZHXCVOV-UHFFFAOYSA-N
CCOC1=C(C2=CC=CC=N2)C2=CN=C(C3=CC=CC3)C(C3=CC=CC=C3)=C2N(C1=O)C1=CC(Br)=CC(Br)=C1
C32H23Br2N3O2
null
null
7-(cyclopenta-1,3-dien-1-yl)-1-(3,5-dibromophenyl)-3-ethoxy-8-phenyl-4-(pyridin-2-yl)-1,2-dihydro-1,6-naphthyridin-2-one
null
null
null
InChI=1S/C11H15N3O3/c1-8-6-9(12)11(14(15)16)7-10(8)13-2-4-17-5-3-13/h6-7H,2-5,12H2,1H3
AVOQJJGQDFKDRI-UHFFFAOYSA-N
CC1=CC(N)=C(C=C1N1CCOCC1)[N](=O)=O
C11H15N3O3
null
null
5-methyl-4-(morpholin-4-yl)-2-nitroaniline
null
null
null
InChI=1S/C18H22F3N3O3/c1-5-17(4,26-16(25)22-10-11(2)3)13-8-6-12(7-9-13)14-23-15(27-24-14)18(19,20)21/h6-9,11H,5,10H2,1-4H3,(H,22,25)
AVOWULVJGUPOFP-UHFFFAOYSA-N
CCC(C)(OC(=O)NCC(C)C)C1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C18H22F3N3O3
null
null
2-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}butan-2-yl N-(2-methylpropyl)carbamate
null
null
null
InChI=1S/C17H16N2.2Cl.Cu/c1-13-8-9-15(12-14(13)2)17-18-10-11-19(17)16-6-4-3-5-7-16;;;/h3-12H,1-2H3;;;/q;2*-1;+2
AVOYYGNMHGMNQN-UHFFFAOYSA-N
CC1=C(C)C=C(C=C1)C1=[N](C=CN1C1=CC=CC=C1)[Cu++]([Cl-])[Cl-]
C17H16Cl2CuN2
null
null
null
null
null
null
InChI=1S/C21H25NO2S/c1-18-13-15-21(16-14-18)25(23,24)22-17-7-12-20(22)11-6-5-10-19-8-3-2-4-9-19/h2-4,6,8-9,11,13-16,20H,5,7,10,12,17H2,1H3/b11-6+
AVPCYJMVLXWCRV-IZZDOVSWSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CCCC1\C=C\CCC1=CC=CC=C1
C21H25NO2S
null
null
1-(4-methylbenzenesulfonyl)-2-[(1E)-4-phenylbut-1-en-1-yl]pyrrolidine
null
null
null
InChI=1S/C21H14F5N7O3S/c1-2-37(35,36)19-17(30-16-6-14(29-11-33(16)19)12-7-27-10-28-8-12)32-4-3-31-9-13(5-15(31)18(32)34)20(22,23)21(24,25)26/h3-11H,2H2,1H3
AVPDNCBSWOQECJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(N=CN12)C1=CN=CN=C1)N1C=CN2C=C(C=C2C1=O)C(F)(F)C(F)(F)F
C21H14F5N7O3S
null
null
2-[3-(ethanesulfonyl)-7-(pyrimidin-5-yl)imidazo[1,2-c]pyrimidin-2-yl]-7-(1,1,2,2,2-pentafluoroethyl)-1H,2H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C20H20ClN9O5/c1-2-34-20(33)28-27-16(31)17(35-18(32)14-10-23-5-6-24-14)30-8-7-29(19(30)26-12-22)11-13-3-4-15(21)25-9-13/h3-6,9-10,17H,2,7-8,11H2,1H3,(H,27,31)(H,28,33)/b26-19+
AVPDZVPSEZKMJM-LGUFXXKBSA-N
CCOC(=O)NNC(=O)C(OC(=O)C1=NC=CN=C1)N1CCN(CC2=CN=C(Cl)C=C2)\C1=N/C#N
C20H20ClN9O5
null
null
[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(cyanoimino)imidazolidin-1-yl][N'-(ethoxycarbonyl)hydrazinecarbonyl]methyl pyrazine-2-carboxylate
null
null
null
InChI=1S/C18H18ClNO/c1-2-17(15-8-10-16(19)11-9-15)20-18(12-13-21-20)14-6-4-3-5-7-14/h3-12,17H,2,13H2,1H3
AVPHTABATSSZNG-UHFFFAOYSA-N
CCC(N1OCC=C1C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C18H18ClNO
CCC(C1=CC=C(C=C1)Cl)N2C(=CCO2)C3=CC=CC=C3
2-[1-(4-chlorophenyl)propyl]-3-phenyl-5H-1,2-oxazole
2-[1-(4-chlorophenyl)propyl]-3-phenyl-2,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C17H18ClF3N4O3S/c1-3-9(2)29-15(26)13-10(17(19,20)21)8-11(18)14(25(13)28)24-16(27)23-7-5-4-6-12(23)22-24/h8-9H,3-7H2,1-2H3
AVPIMBMLJSCAFE-UHFFFAOYSA-N
CCC(C)SC(=O)C1=[N](=O)C(N2N=C3CCCCN3C2=O)=C(Cl)C=C1C(F)(F)F
C17H18ClF3N4O3S
CCC(C)SC(=O)C1=N(=O)C(N2N=C3CCCCN3C2=O)=C(Cl)C=C1C(F)(F)F
null
2-[(butan-2-ylsulfanyl)carbonyl]-5-chloro-6-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}-3-(trifluoromethyl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C17H20O3/c1-19-14-7-5-6-13(12-14)10-11-16(18)15-8-3-4-9-17(15)20-2/h3-9,12,16,18H,10-11H2,1-2H3
AVPIQHLBHSDYLB-UHFFFAOYSA-N
COC1=CC=CC(CCC(O)C2=C(OC)C=CC=C2)=C1
C17H20O3
null
null
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)propan-1-ol
null
null
null
InChI=1S/C17H12ClN3O2/c18-13-3-1-2-11(6-13)15(9-20)14(7-17(22)23)16-10-21-5-4-12(16)8-19/h1-6,10,14-15H,7H2,(H,22,23)/t14-,15-/m1/s1
AVPIREBJOSXBGH-PTTDRDKLSA-N
OC(=O)C[C@H]([C@H](C#N)C1=CC(Cl)=CC=C1)C1=CN=CC=C1C#N
C17H12ClN3O2
null
null
(3R,4S)-4-(3-chlorophenyl)-4-cyano-3-(4-cyanopyridin-3-yl)butanoic acid
null
null
null
InChI=1S/C22H16F6N4O3/c1-11-13(9-19(35-11)22(26,27)28)12-6-7-18(14(8-12)20(24)25)34-10-15-16(23)4-3-5-17(15)32-21(33)31(2)29-30-32/h3-9,20H,10H2,1-2H3
AVPJGBBFMJYWTE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C)OC(=C2)C(F)(F)F)C(F)F)C(F)=CC=C1
C22H16F6N4O3
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C)OC(=C2)C(F)(F)F)C(F)F)C(F)=CC=C1
null
1-(2-{[2-(difluoromethyl)-4-[2-methyl-5-(trifluoromethyl)furan-3-yl]phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H20N2O5/c1-10(2,3)18-9(14)12-8-11(13(15)16)4-6-17-7-5-11/h4-8H2,1-3H3,(H,12,14)
AVPKJNVWILTGCX-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1(CCOCC1)[N](=O)=O
C11H20N2O5
CC(C)(C)OC(=O)NCC1(CCOCC1)N(=O)=O
null
tert-butyl N-[(4-nitrooxan-4-yl)methyl]carbamate
null
null
null
InChI=1S/C17H19NO4S/c1-11(2)15-10-17(19)13(4)9-16(15)18-22-23(20,21)14-7-5-12(3)6-8-14/h5-11H,1-4H3/b18-16+
AVPOYHHAAUBXSV-FBMGVBCBSA-N
CC(C)C1=CC(=O)C(C)=C\C1=N/O[S](=O)(=O)C1=CC=C(C)C=C1
C17H19NO4S
CC(C)C1=CC(=O)C(C)=CC1=NOS(=O)(=O)C1=CC=C(C)C=C1
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzenesulfonate
[(1E)-5-methyl-4-oxo-2-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino 4-methylbenzene-1-sulfonate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003276","CHEMONTID:0004233","CHEMONTID:0002237","CHEMONTID:0001157","CHEMONTID:0003487","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["P-methylbenzenesulfonate","Tosyl compound","Arylsulfonic acid or derivatives","Benzenesulfonyl g...
null
null
InChI=1S/C8H5FN2O2/c9-6-2-1-3-11-7(6)5(4-10-11)8(12)13/h1-4H,(H,12,13)
AVPPBDMVCVKCJQ-UHFFFAOYSA-N
OC(=O)C1=C2N(C=CC=C2F)N=C1
C8H5FN2O2
C1=CN2C(=C(C=N2)C(=O)O)C(=C1)F
4-fluoropyrazolo[1,5-a]pyridine-3-carboxylic acid
4-fluoropyrazolo[1,5-a]pyridine-3-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002350","CHEMONTID:0000089","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Pyrazolopyridine...
{"tw":1,"sg":1,"uy":1,"jp":1,"wo":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C26H32N2O7S/c1-5-6-19-7-10-25-23(11-19)35-24(17(2)13-28(18(3)15-29)36(25,31)32)14-27(4)26(30)20-8-9-21-22(12-20)34-16-33-21/h5-12,17-18,24,29H,13-16H2,1-4H3/b6-5+/t17-,18+,24-/m0/s1
AVPQTLGTPGNTAF-YODBPKAKSA-N
C/C=C/C1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C)[C@H](C)CO
C26H32N2O7S
CC=CC1=CC2=C(C=C1)S(=O)(=O)N(CC(C(O2)CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C)C(C)CO
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
N-{[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(1E)-prop-1-en-1-yl]-2,3,4,5-tetrahydro-6,1λ⁶,2-benzoxathiazocin-5-yl]methyl}-N-methyl-2H-1,3-benzodioxole-5-carboxamide
null
null
null
InChI=1S/C34H21N3S.Ni/c38-33-21-25-13-5-4-12-24(25)20-26(33)27-22-37-31(17-9-18-32(37)34(27)23-10-2-1-3-11-23)30-16-8-15-29(36-30)28-14-6-7-19-35-28;/h1-21H;/q-2;+2
AVPRIIRBKRGVGU-UHFFFAOYSA-N
[S-]1C2=CC3=CC=CC=C3C=C2C2=[C-]3N4C(C=CC=C4C4=[N]5C(=CC=C4)C4=CC=CC=[N]4[Ni++]135)=C2C1=CC=CC=C1 |c:5,7,10,17,19,24,26,31,33,39,44,46,t:1,3,13,22,29,42,(6.43,1.64,;5.33,2.2,;4,1.43,;2.67,2.2,;1.33,1.43,;,2.2,;,3.74,;1.33,4.51,;2.67,3.74,;4,4.51,;5.33,3.74,;6.46,4.27,;7.79,3.79,;8.13,5.2,;7.06,6.05,;7.14,7.39,;8.4,7.92,...
C34H21N3NiS
null
null
null
null
null
null
InChI=1S/C29H32ClN5O6S/c1-17(2)40-16-29(22(15-39-3)26(35-41-29)19-7-6-8-20(13-19)27(31)32)28(36)34-24-12-11-18(14-23(24)30)21-9-4-5-10-25(21)42(33,37)38/h4-14,17,22H,15-16H2,1-3H3,(H3,31,32)(H,34,36)(H2,33,37,38)
AVPSFBREFADFSF-UHFFFAOYSA-N
COCC1C(=NOC1(COC(C)C)C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=CC(=CC=C1)C(N)=N
C29H32ClN5O6S
null
null
3-(3-carbamimidoylphenyl)-N-{3-chloro-2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-4-(methoxymethyl)-5-[(propan-2-yloxy)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C18H22N2O2/c1-20-10-15(13-6-4-12(5-7-13)11-2-3-11)16(18(20)22)17(21)19-14-8-9-14/h4-7,11,14-16H,2-3,8-10H2,1H3,(H,19,21)
AVPWGKJCBNKMCD-UHFFFAOYSA-N
CN1CC(C(C(=O)NC2CC2)C1=O)C1=CC=C(C=C1)C1CC1
C18H22N2O2
null
null
N-cyclopropyl-4-(4-cyclopropylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C22H25F3N2O3/c1-12-4-5-15(10-19-14(3)20(28)11-18(12)19)13(2)21(29)27-26-16-6-8-17(9-7-16)30-22(23,24)25/h6-9,12,15,18,26H,2,4-5,10-11H2,1,3H3,(H,27,29)/t12-,15+,18-/m0/s1
AVPYPRJBENUQCR-PNPHSEOMSA-N
[H][C@@]12CC(=O)C(C)=C1C[C@@H](CC[C@@H]2C)C(=C)C(=O)NNC1=CC=C(OC(F)(F)F)C=C1
C22H25F3N2O3
[H]C12CC(=O)C(C)=C1CC(CCC2C)C(=C)C(=O)NNC1=CC=C(OC(F)(F)F)C=C1
null
2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]-N'-[4-(trifluoromethoxy)phenyl]prop-2-enehydrazide
null
null
null
InChI=1S/C19H24O3/c1-6-8-14-15(7-2)22-19(21)17(18(14)20)16-12(4)9-11(3)10-13(16)5/h9-10,20H,6-8H2,1-5H3
AVPZULFDFICUJS-UHFFFAOYSA-N
CCCC1=C(CC)OC(=O)C(=C1O)C1=C(C)C=C(C)C=C1C
C19H24O3
null
null
6-ethyl-4-hydroxy-5-propyl-3-(2,4,6-trimethylphenyl)-2H-pyran-2-one
null
null
null
InChI=1S/C20H17F2N3O2/c1-11-4-2-3-5-16(11)24-20(27)18-14(10-25-17(26)9-23-19(18)25)13-8-12(21)6-7-15(13)22/h2-8,14,18H,9-10H2,1H3,(H,24,27)
AVQAPSYGPTYKMU-UHFFFAOYSA-N
CC1=C(NC(=O)C2C(CN3C(=O)CN=C23)C2=C(F)C=CC(F)=C2)C=CC=C1
C20H17F2N3O2
null
null
6-(2,5-difluorophenyl)-N-(2-methylphenyl)-3-oxo-2H,3H,5H,6H,7H-pyrrolo[1,2-a]imidazole-7-carboxamide
null
null
null
InChI=1S/C20H19N3O5/c1-28-12-7-8-16(21-9-12)23-13(11-5-6-11)10-22-18(20(23)27)19(26)17-14(24)3-2-4-15(17)25/h7-11,24H,2-6H2,1H3
AVQCPSYYDPTNEH-UHFFFAOYSA-N
COC1=CC=C(N=C1)N1C(=O)C(=NC=C1C1CC1)C(=O)C1=C(O)CCCC1=O
C20H19N3O5
null
null
6-cyclopropyl-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1-(5-methoxypyridin-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C24H23BrF6N4O2/c1-12(2)35-11-15(10-33-35)14-8-16(23(26,27)28)19(17(9-14)24(29,30)31)21(37-4)13(3)34-22(36)20-18(25)6-5-7-32-20/h5-13,21H,1-4H3,(H,34,36)
AVQJGHIRNCGDQJ-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(Br)C=CC=N1)C1=C(C=C(C=C1C(F)(F)F)C1=CN(N=C1)C(C)C)C(F)(F)F
C24H23BrF6N4O2
null
null
3-bromo-N-(1-methoxy-1-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-2,6-bis(trifluoromethyl)phenyl}propan-2-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C21H21F5N4/c1-4-16-17(20(22,23)21(24,25)26)18(27)30-19(29-16)28-12(3)13-7-8-14-9-11(2)5-6-15(14)10-13/h5-10,12H,4H2,1-3H3,(H3,27,28,29,30)
AVQKMCKDQJPXBB-UHFFFAOYSA-N
CCC1=NC(NC(C)C2=CC3=C(C=C2)C=C(C)C=C3)=NC(N)=C1C(F)(F)C(F)(F)F
C21H21F5N4
null
null
6-ethyl-N2-[1-(6-methylnaphthalen-2-yl)ethyl]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C36H38N2O4/c1-2-3-4-14-21-40-25-38-32-24-34-33(41-26-42-34)23-27(32)22-31(35(38)39)37-36(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-20,23-24,31,37H,2-4,14,21-22,25-26H2,1H3/t31-/m0/s1
AVQMZUUHAFHPQY-HKBQPEDESA-N
CCCCCCOCN1C(=O)[C@H](CC2=C1C=C1OCOC1=C2)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C36H38N2O4
CCCCCCOCN1C(=O)C(CC2=C1C=C1OCOC1=C2)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
(7S)-5-(hexoxymethyl)-7-(tritylamino)-7,8-dihydro-[1,3]dioxolo[4,5-g]quinolin-6-one
(7S)-5-[(hexyloxy)methyl]-7-[(triphenylmethyl)amino]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
{"alternativeParents":["CHEMONTID:0000053","CHEMONTID:0001716","CHEMONTID:0000060","CHEMONTID:0001715","CHEMONTID:0000296","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0001656","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002228","CHEMONTID:0004557","CHEMONTID:000415...
{"us":1}
null
InChI=1S/C22H29N9O/c1-16(2)18-15-27-31-20(18)28-21(24-10-13-32-12-8-23)29-22(31)25-14-17-6-3-4-7-19(17)30-11-5-9-26-30/h3-7,9,11,15-16H,8,10,12-14,23H2,1-2H3,(H2,24,25,28,29)
AVQNSWOWUUFJME-UHFFFAOYSA-N
CC(C)C1=C2N=C(NCCOCCN)N=C(NCC3=C(C=CC=C3)N3C=CC=N3)N2N=C1
C22H29N9O
CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)NCCOCCN
2-N-[2-(2-aminoethoxy)ethyl]-8-propan-2-yl-4-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
N2-[2-(2-aminoethoxy)ethyl]-8-(propan-2-yl)-N4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
{"intermediateNodes":["CHEMONTID:0003080"],"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0002005","CHEMONTID:0004372","CHEMONTID:0002673","CHEMONTID:0004734","CHEMONTID:0004105","CHEMONTID:0004144","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["2-benzylamino-s-t...
{"jp":1,"wo":1,"cn":1,"us":1}
null
InChI=1S/C24H30N2O5/c1-24(2,3)31-23(28)25-14-15-26(21(16-25)22(27)29-4)19-10-12-20(13-11-19)30-17-18-8-6-5-7-9-18/h5-13,21H,14-17H2,1-4H3
AVQQQPQHLNEHIQ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)OC)C2=CC=C(C=C2)OCC3=CC=CC=C3
C24H30N2O5
CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)OC)C2=CC=C(C=C2)OCC3=CC=CC=C3
1-O-tert-butyl 3-O-methyl 4-(4-phenylmethoxyphenyl)piperazine-1,3-dicarboxylate
1-tert-butyl 3-methyl 4-[4-(benzyloxy)phenyl]piperazine-1,3-dicarboxylate
null
null
null
InChI=1S/C17H13BrF4N4O2/c1-26-7-10(11(8-26)17(20,21)22)15(27)23-4-5-28-16-14(18)24-13-6-9(19)2-3-12(13)25-16/h2-3,6-8H,4-5H2,1H3,(H,23,27)
AVQVXKMHCQSQTN-UHFFFAOYSA-N
CN1C=C(C(=O)NCCOC2=NC3=C(C=C(F)C=C3)N=C2Br)C(=C1)C(F)(F)F
C17H13BrF4N4O2
CN1C=C(C(=O)NCCOC2=NC3=C(C=C(F)C=C3)N=C2Br)C(=C1)C(F)(F)F
null
N-{2-[(3-bromo-6-fluoroquinoxalin-2-yl)oxy]ethyl}-1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C27H29BrN2O3S/c1-27(2,3)34-30-25(20-11-13-21(28)14-12-20)26(31)29-17-16-19-10-15-23(24(18-19)32-4)33-22-8-6-5-7-9-22/h5-15,18H,16-17H2,1-4H3,(H,29,31)/b30-25+
AVQWCCGGDGZLEM-QCWLDUFUSA-N
COC1=C(OC2=CC=CC=C2)C=CC(CCNC(=O)C(=N\SC(C)(C)C)\C2=CC=C(Br)C=C2)=C1
C27H29BrN2O3S
COC1=C(OC2=CC=CC=C2)C=CC(CCNC(=O)C(=NSC(C)(C)C)C2=CC=C(Br)C=C2)=C1
null
(2E)-2-(4-bromophenyl)-2-[(tert-butylsulfanyl)imino]-N-[2-(3-methoxy-4-phenoxyphenyl)ethyl]acetamide
null
null
null
InChI=1S/C25H20F3NO3/c1-2-6-21-23(16-7-5-8-18(30)15-16)20-9-3-4-10-22(20)29(24(21)31)17-11-13-19(14-12-17)32-25(26,27)28/h3-5,7-15,30H,2,6H2,1H3
AVQWISHTEXKHID-UHFFFAOYSA-N
CCCC1=C(C2=CC(O)=CC=C2)C2=CC=CC=C2N(C1=O)C1=CC=C(OC(F)(F)F)C=C1
C25H20F3NO3
null
null
4-(3-hydroxyphenyl)-3-propyl-1-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C22H19NO2S/c1-2-18-13-16-21(17-14-18)26(24,25)23-22-11-7-6-10-20(22)15-12-19-8-4-3-5-9-19/h3-11,13-14,16-17,23H,2H2,1H3
AVQWTCFLZGSDCJ-UHFFFAOYSA-N
CCC1=CC=C(C=C1)[S](=O)(=O)NC1=C(C=CC=C1)C#CC1=CC=CC=C1
C22H19NO2S
null
null
4-ethyl-N-[2-(2-phenylethynyl)phenyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C20H23F2N5/c1-4-15(2)5-6-16-7-10-18(24-13-16)19(25-26(3)17-8-9-17)20(21,22)27-12-11-23-14-27/h7,10-15,17H,4,8-9H2,1-3H3
AVRAKIFKPSPKQD-UHFFFAOYSA-N
CCC(C)C#CC1=CC=C(N=C1)C(=NN(C)C1CC1)C(F)(F)N1C=CN=C1
C20H23F2N5
null
null
2-[1-(2-cyclopropyl-2-methylhydrazin-1-ylidene)-2,2-difluoro-2-(1H-imidazol-1-yl)ethyl]-5-(3-methylpent-1-yn-1-yl)pyridine
null
null
null
InChI=1S/C20H25ClO2S/c1-12-7-15(21)8-13(2)18(12)19-16(22)9-20(3,10-17(19)23)14-5-4-6-24-11-14/h7-8,14,22H,4-6,9-11H2,1-3H3
AVRAMOWLZHACLX-UHFFFAOYSA-N
CC1=CC(Cl)=CC(C)=C1C1=C(O)CC(C)(CC1=O)C1CCCSC1
C20H25ClO2S
null
null
2-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-5-methyl-5-(thian-3-yl)cyclohex-2-en-1-one
null
null
null
InChI=1S/C9H11BrO5.Cd/c10-6-2-1-3(7(6)11)5(9(14)15)4(2)8(12)13;/h2-7,11H,1H2,(H,12,13)(H,14,15);
AVRFIUPHZSIKPG-UHFFFAOYSA-N
[Cd].OC1C(Br)C2CC1C(C2C(O)=O)C(O)=O
C9H11BrCdO5
null
null
5-bromo-6-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid cadmium
null
null
null
InChI=1S/C28H37FN4O4/c1-19(2)37-28(35)33-13-9-20(10-14-33)18-36-23-7-8-26(31-17-23)22-6-5-21(24(29)15-22)16-25(30)27(34)32-11-3-4-12-32/h5-8,15,17,19-20,25H,3-4,9-14,16,18,30H2,1-2H3/t25-/m0/s1
AVRGKWPNRHXERH-VWLOTQADSA-N
CC(C)OC(=O)N1CCC(COC2=CC=C(N=C2)C2=CC(F)=C(C[C@H](N)C(=O)N3CCCC3)C=C2)CC1
C28H37FN4O4
CC(C)OC(=O)N1CCC(CC1)COC2=CN=C(C=C2)C3=CC(=C(C=C3)CC(C(=O)N4CCCC4)N)F
propan-2-yl 4-[[6-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate
propan-2-yl 4-{[(6-{4-[(2S)-2-amino-3-oxo-3-(pyrrolidin-1-yl)propyl]-3-fluorophenyl}pyridin-3-yl)oxy]methyl}piperidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002411","CHEMONTID:0003023","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:000394...
{"us":1}
null
InChI=1S/C25H22F8N6O2/c1-12(20-36-13(2)37-39(20)22-34-9-18(10-35-22)41-25(31,32)33)38(11-14-3-4-14)21(40)16-5-15(19-8-23(19,26)27)6-17(7-16)24(28,29)30/h5-7,9-10,12,14,19H,3-4,8,11H2,1-2H3
AVRHXDGSQREPGX-UHFFFAOYSA-N
CC(N(CC1CC1)C(=O)C1=CC(=CC(=C1)C1CC1(F)F)C(F)(F)F)C1=NC(C)=NN1C1=NC=C(OC(F)(F)F)C=N1
C25H22F8N6O2
null
null
N-(cyclopropylmethyl)-3-(2,2-difluorocyclopropyl)-N-(1-{3-methyl-1-[5-(trifluoromethoxy)pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl}ethyl)-5-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C16H28O4/c1-3-19-15(17)10-8-13-6-5-7-14(12-13)9-11-16(18)20-4-2/h13-14H,3-12H2,1-2H3
AVRJTMFZRJISAW-UHFFFAOYSA-N
CCOC(=O)CCC1CCCC(CCC(=O)OCC)C1
C16H28O4
null
null
ethyl 3-[3-(3-ethoxy-3-oxopropyl)cyclohexyl]propanoate
null
null
null
InChI=1S/C20H20F3N7O/c1-28-7-2-4-19(18(28)31)5-8-29(12-19)15-3-6-24-17(27-15)13-9-26-16-10-25-14(11-30(13)16)20(21,22)23/h3,6,9-11H,2,4-5,7-8,12H2,1H3
AVRKYRICGAJSPH-UHFFFAOYSA-N
CN1CCCC2(C1=O)CCN(C2)C3=NC(=NC=C3)C4=CN=C5N4C=C(N=C5)C(F)(F)F
C20H20F3N7O
CN1CCCC2(C1=O)CCN(C2)C3=NC(=NC=C3)C4=CN=C5N4C=C(N=C5)C(F)(F)F
7-methyl-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
7-methyl-2-{2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
null
null
null
InChI=1S/C17H14N4O2/c1-9-12-5-10(3-4-13(12)21-20-9)17(22)14-6-11-7-16(23-2)18-8-15(11)19-14/h3-8,19H,1-2H3,(H,20,21)
AVROOOVBVGTXRX-UHFFFAOYSA-N
CC1=C2C=C(C=CC2=NN1)C(=O)C3=CC4=CC(=NC=C4N3)OC
C17H14N4O2
CC1=C2C=C(C=CC2=NN1)C(=O)C3=CC4=CC(=NC=C4N3)OC
(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)-(3-methyl-2H-indazol-5-yl)methanone
5-{5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carbonyl}-3-methyl-1H-indazole
null
{"wo":1}
null
InChI=1S/C48H30N4O/c1-4-13-31(14-5-1)38-28-39(32-15-6-2-7-16-32)30-40(29-38)46-50-45(35-18-8-3-9-19-35)51-47(52-46)41-22-12-21-34-25-26-42-44(43(34)41)53-48(49-42)37-24-23-33-17-10-11-20-36(33)27-37/h1-30H
AVRSMBRFYZEWMN-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=NC(=NC(=N3)C4=CC=CC5=C4C6=C(C=C5)N=C(O6)C7=CC8=CC=CC=C8C=C7)C9=CC=CC=C9)C1=CC=CC=C1
C48H30N4O
C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=NC(=NC(=N3)C4=CC=CC5=C4C6=C(C=C5)N=C(O6)C7=CC8=CC=CC=C8C=C7)C9=CC=CC=C9)C1=CC=CC=C1
9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-naphthalen-2-ylbenzo[g][1,3]benzoxazole
2-[2-(naphthalen-2-yl)naphtho[2,1-d][1,3]oxazol-9-yl]-4-phenyl-6-{5-phenyl-[1,1'-biphenyl]-3-yl}-1,3,5-triazine
null
null
null
InChI=1S/C31H22F4N2O2/c1-39-30-27(20-9-3-2-4-10-20)22-16-19(8-5-6-11-21-12-7-15-36-21)13-14-26(22)37(31(30)38)18-23-24(32)17-25(33)29(35)28(23)34/h2-17,36H,18H2,1H3
AVRSROJBVXTYMS-UHFFFAOYSA-N
COC1=C(C2=CC=CC=C2)C2=CC(C=CC=CC3=CC=CN3)=CC=C2N(CC2=C(F)C(F)=C(F)C=C2F)C1=O
C31H22F4N2O2
COC1=C(C2=CC=CC=C2)C2=CC(C=CC=CC3=CC=CN3)=CC=C2N(CC2=C(F)C(F)=C(F)C=C2F)C1=O
null
3-methoxy-4-phenyl-6-[4-(1H-pyrrol-2-yl)buta-1,3-dien-1-yl]-1-[(2,3,4,6-tetrafluorophenyl)methyl]-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C13H8Cl3N3/c14-10-9(6-17)11(15)13(19-12(10)16)18-7-8-4-2-1-3-5-8/h1-5H,7H2,(H,18,19)
AVRXMJNOWSGRGE-UHFFFAOYSA-N
ClC1=NC(NCC2=CC=CC=C2)=C(Cl)C(C#N)=C1Cl
C13H8Cl3N3
null
null
2-(benzylamino)-3,5,6-trichloropyridine-4-carbonitrile
null
null
null
InChI=1S/C31H44ClN7O12/c1-20(40)33-14-7-6-8-24(34-29(43)51-31(2,3)4)25(41)49-27(26(42)48-23-11-9-22(32)10-12-23)50-30(44)38-19-36(5)18-37(28(38)35-39(45)46)16-21-13-15-47-17-21/h9-12,21,24,27H,6-8,13-19H2,1-5H3,(H,33,40)(H,34,43)/b35-28+/t21?,24-,27?/m0/s1
AVRZWOGYIZIVGI-YOTOTTNSSA-N
CN1CN(CC2CCOC2)\C(=N/[N](=O)=O)N(C1)C(=O)OC(OC(=O)[C@H](CCCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)OC1=CC=C(Cl)C=C1
C31H44ClN7O12
null
null
2-(4-chlorophenoxy)-1-[(2E)-5-methyl-2-(nitroimino)-3-[(oxolan-3-yl)methyl]-1,3,5-triazinane-1-carbonyloxy]-2-oxoethyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-acetamidohexanoate
null
null
null
InChI=1S/C14H15F3O3/c1-9(18)12(6-7-13(19)20-2)10-4-3-5-11(8-10)14(15,16)17/h3-5,8,12H,6-7H2,1-2H3
AVSAZCCWJGTQFD-UHFFFAOYSA-N
COC(=O)CCC(C(C)=O)C1=CC(=CC=C1)C(F)(F)F
C14H15F3O3
null
null
methyl 5-oxo-4-[3-(trifluoromethyl)phenyl]hexanoate
null
null
null
InChI=1S/C28H20Cl2F6N6O7S/c1-3-50-23(45)24(47-22(44)15-4-5-16(43)37-15)48-26(46)39-21-17(11-6-10(2)7-11)18(20-38-25(49-41-20)28(34,35)36)40-42(21)19-13(29)8-12(9-14(19)30)27(31,32)33/h4,8-9,11,24H,2-3,5-7H2,1H3,(H,37,43)(H,39,46)
AVSBQDNBJXUHAU-UHFFFAOYSA-N
CCSC(=O)C(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)OC(=O)C1=CCC(=O)N1
C28H20Cl2F6N6O7S
null
null
1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(3-methylidenecyclobutyl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-oxoethyl 5-oxo-4,5-dihydro-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C26H31FN4O2/c27-21-3-5-22(6-4-21)29-25(32)30-26(10-1-11-26)12-15-31-13-8-19(9-14-31)16-20-2-7-24-23(17-20)28-18-33-24/h2-7,17-19H,1,8-16H2,(H2,29,30,32)
AVSGSDUJGOPCOM-UHFFFAOYSA-N
FC1=CC=C(NC(=O)NC2(CCN3CCC(CC4=CC=C5OC=NC5=C4)CC3)CCC2)C=C1
C26H31FN4O2
null
null
3-[1-(2-{4-[(1,3-benzoxazol-5-yl)methyl]piperidin-1-yl}ethyl)cyclobutyl]-1-(4-fluorophenyl)urea
null
null
null
InChI=1S/C30H28N2OS/c1-4-32-29-17-15-24(34(33)20-23-10-6-5-7-11-23)19-28(29)31-30(32)27-13-9-8-12-26(27)25-16-14-21(2)18-22(25)3/h5-19H,4,20H2,1-3H3
AVSHVGNIVUONCB-UHFFFAOYSA-N
CCN1C2=C(C=C(C=C2)S(=O)CC3=CC=CC=C3)N=C1C4=CC=CC=C4C5=C(C=C(C=C5)C)C
C30H28N2OS
CCN1C2=C(C=C(C=C2)S(=O)CC3=CC=CC=C3)N=C1C4=CC=CC=C4C5=C(C=C(C=C5)C)C
5-benzylsulfinyl-2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole
2-{2',4'-dimethyl-[1,1'-biphenyl]-2-yl}-1-ethyl-5-phenylmethanesulfinyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C20H14N6O2S2.CH2O2/c1-30(27,28)19-4-5-21-11-18(19)24-13-9-14(20-17(10-13)22-6-7-23-20)12-2-3-15-16(8-12)26-29-25-15;2-1-3/h2-11,24H,1H3;1H,(H,2,3)
AVSHXEJFJXIBKO-UHFFFAOYSA-N
OC=O.C[S](=O)(=O)C1=CC=NC=C1NC1=CC2=C(N=CC=N2)C(=C1)C1=CC2=NSN=C2C=C1
C21H16N6O4S2
null
null
8-(2,1,3-benzothiadiazol-5-yl)-N-(4-methanesulfonylpyridin-3-yl)quinoxalin-6-amine; formic acid
null
null
null
InChI=1S/C44H24N4O2S/c1-3-9-25(10-4-1)41-46-42(48-43(47-41)29-15-18-31-30-13-7-8-14-38(30)51-39(31)23-29)28-17-20-36-33(21-28)34-24-32-27(22-37(34)49-36)16-19-35-40(32)50-44(45-35)26-11-5-2-6-12-26/h1-24H
AVSIYZXZNGTBBK-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC3=C4OC(=NC4=CC=C3C=C12)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=CC=CC=C1
C44H24N4O2S
O1C2=CC=C(C=C2C2=CC3=C4OC(=NC4=CC=C3C=C12)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=CC=CC=C1
null
6-phenyl-18-(4-phenyl-6-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-1,3,5-triazin-2-yl)-5,14-dioxa-7-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]icosa-1,3,6,8,10,12,15,17,19-nonaene
null
null
null
InChI=1S/C20H19FN2O4S/c1-25-15-7-6-11(8-14(15)21)23-19(24)17-13(9-22-20(17)28-2)12-4-3-5-16-18(12)27-10-26-16/h3-8,13,17H,9-10H2,1-2H3,(H,23,24)
AVSJTIWIZKYQOO-UHFFFAOYSA-N
COC1=C(F)C=C(NC(=O)C2C(CN=C2SC)C2=C3OCOC3=CC=C2)C=C1
C20H19FN2O4S
null
null
3-(2H-1,3-benzodioxol-4-yl)-N-(3-fluoro-4-methoxyphenyl)-5-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-4-carboxamide
null
null
null
InChI=1S/C23H24O3S/c1-17-10-12-22(13-11-17)27(24,25)26-16-23(20-8-4-6-18(2)14-20)21-9-5-7-19(3)15-21/h4-15,23H,16H2,1-3H3
AVSVGQCIETVQDD-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)OCC(C1=CC(C)=CC=C1)C1=CC(C)=CC=C1
C23H24O3S
null
null
2,2-bis(3-methylphenyl)ethyl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/2C10H8N2.C10H6O8.Co.2H2O/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;;/h2*1-8H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;2*1H2/q;;;+2;;/p-2
AVSVUGGUPJEZKL-UHFFFAOYSA-L
C1=CC(=CC=N1)C1=CC=NC=C1.[H+].[H+].[OH2][Co++]([OH2])([O-]C(=O)C1=C(C=C(C([O-])=O)C(=C1)C([O-])=O)C([O-])=O)[N]1=CC=C(C=C1)C1=CC=NC=C1
C30H24CoN4O10
null
null
dihydrogen 1-dihydroxy({1λ⁵-[4,4'-bipyridin]-1-yl})cobaltiobis(ylium) benzene-1,2,4,5-tetracarboxylate 4,4'-bipyridine
null
null
null
InChI=1S/C25H30/c1-16(2)13-21-19-11-9-17(24(3,4)5)14-22(19)23-15-18(25(6,7)8)10-12-20(21)23/h9-12,14-15H,1-8H3
AVSWKEBEIRRCTE-UHFFFAOYSA-N
CC(=C=C1C2=C(C=C(C=C2)C(C)(C)C)C3=C1C=CC(=C3)C(C)(C)C)C
C25H30
CC(=C=C1C2=C(C=C(C=C2)C(C)(C)C)C3=C1C=CC(=C3)C(C)(C)C)C
3,6-ditert-butyl-9-(2-methylprop-1-enylidene)fluorene
3,6-di-tert-butyl-9-(2-methylprop-1-en-1-ylidene)-9H-fluorene
null
null
null
InChI=1S/C48H31NO/c1-4-15-32(16-5-1)46-38-23-11-10-21-36(38)39-28-29-43(40-24-14-25-41(48(39)40)47(46)33-17-6-2-7-18-33)49(34-19-8-3-9-20-34)35-27-30-45-42(31-35)37-22-12-13-26-44(37)50-45/h1-31H
AVSXLQININLDRF-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=CC=C1)C1=C2C=CC=C3C2=C(C=C1)C1=CC=CC=C1C(C1=CC=CC=C1)=C3C1=CC=CC=C1
C48H31NO
null
null
N-{8,9-diphenyltetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-15-yl}-N-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C28H27ClF6N2O3/c1-2-3-5-13-22(38)37-14-20-25(40-16-17-9-6-4-7-10-17)24(26(39)36(20)15-21(37)28(33,34)35)23-18(27(30,31)32)11-8-12-19(23)29/h4,6-12,20-21H,2-3,5,13-16H2,1H3
AVSXOOURIINGBG-UHFFFAOYSA-N
CCCCCC(=O)N1CC2N(CC1C(F)(F)F)C(=O)C(=C2OCC1=CC=CC=C1)C1=C(C=CC=C1Cl)C(F)(F)F
C28H27ClF6N2O3
null
null
8-(benzyloxy)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-hexanoyl-3-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C57H39N/c1-5-19-40(20-6-1)41-35-37-45(38-36-41)58(54-33-16-14-27-46(54)42-21-7-2-8-22-42)55-34-18-29-47-49-30-17-32-53-56(49)51(39-50(47)55)48-28-13-15-31-52(48)57(53,43-23-9-3-10-24-43)44-25-11-4-12-26-44/h1-39H
AVSXQGPFYUOPDX-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=CC2=C3C=CC=C4C3=C(C=C12)C1=CC=CC=C1C4(C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C57H39N
null
null
N-{[1,1'-biphenyl]-2-yl}-N-{[1,1'-biphenyl]-4-yl}-8,8-diphenylpentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-18-amine
null
null
null
InChI=1S/C19H22N8O2/c1-4-29-15-7-5-14(6-8-15)21-17-22-18(24-19(23-17)27(2)3)26-25-16(28)13-9-11-20-12-10-13/h5-12H,4H2,1-3H3,(H,25,28)(H2,21,22,23,24,26)
AVSZRXLAZZLIST-UHFFFAOYSA-N
CCOC1=CC=C(NC2=NC(=NC(NNC(=O)C3=CC=NC=C3)=N2)N(C)C)C=C1
C19H22N8O2
null
null
N'-[4-(dimethylamino)-6-[(4-ethoxyphenyl)amino]-1,3,5-triazin-2-yl]pyridine-4-carbohydrazide
null
null
null
InChI=1S/C19H30O7P2S2/c1-6-22-19(20)17(27(21,23-7-2)24-8-3)18(16-12-10-9-11-13-16)30-28(29)25-14(4)15(5)26-28/h9-15,17-18H,6-8H2,1-5H3
AVSZWAIZYDCFKM-UHFFFAOYSA-N
CCOC(=O)C(C(S[P]1(=S)OC(C)C(C)O1)C1=CC=CC=C1)[P](=O)(OCC)OCC
C19H30O7P2S2
null
null
ethyl 2-(diethoxyphosphoryl)-3-[(4,5-dimethyl-2-sulfanylidene-1,3,2λ⁵-dioxaphospholan-2-yl)sulfanyl]-3-phenylpropanoate
null
null
null
InChI=1S/C21H15F2N3O/c1-12-11-24-18(10-19(12)27-2)21-25-17-6-4-3-5-14(17)20(26-21)13-7-8-15(22)16(23)9-13/h3-11H,1-2H3
AVTAYCFLBCOIHM-UHFFFAOYSA-N
COC1=C(C)C=NC(=C1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC(F)=C(F)C=C1
C21H15F2N3O
null
null
4-(3,4-difluorophenyl)-2-(4-methoxy-5-methylpyridin-2-yl)quinazoline
null
null
null
InChI=1S/C37H61N9O12/c1-6-20(4)29(41-26(49)17-40-33(53)28(19(2)3)43-32(52)24-11-8-13-44(24)34(54)22(38)18-47)35(55)45-14-7-10-23(45)31(51)39-16-27(50)42-30(21(5)48)36(56)46-15-9-12-25(46)37(57)58/h19-25,28-30,47-48H,6-18,38H2,1-5H3,(H,39,51)(H,40,53)(H,41,49)(H,42,50)(H,43,52)(H,57,58)/t20-,21+,22-,23-,24-,25-,28-,29-,...
AVTBAWDRDXMXRT-MMPQOAINSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O
C37H61N9O12
null
null
(2S)-1-[(2S,3R)-2-(2-{[(2S)-1-[(2S,3S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]acetamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C20H20F3N7OS2/c1-12-5-17(20(21,22)23)26-30(12)10-18(32)29-4-3-13(9-29)14-6-15(8-24-7-14)28(2)19(31)16-11-33-27-25-16/h5-8,11,13H,3-4,9-10H2,1-2H3
AVTGDBIKQJJNJF-UHFFFAOYSA-N
CN(C(=O)C1=CSN=N1)C1=CC(=CN=C1)C1CCN(C1)C(=S)CN1N=C(C=C1C)C(F)(F)F
C20H20F3N7OS2
null
null
N-methyl-N-[5-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}pyrrolidin-3-yl)pyridin-3-yl]-1,2,3-thiadiazole-4-carboxamide
null
null
null
InChI=1S/C34H49NO6S2/c1-23(2)10-8-11-24(3)16-17-33(21-39-29-14-12-28(13-15-29)35(36)37)20-34(42-18-9-19-43-34)30-27(6)31(40-22-38-7)25(4)26(5)32(30)41-33/h12-15,23-24H,8-11,16-22H2,1-7H3
AVTHPLVLZQCRAU-UHFFFAOYSA-N
COCOC1=C(C)C(C)=C2OC(CCC(C)CCCC(C)C)(COC3=CC=C(C=C3)[N](=O)=O)CC3(SCCCS3)C2=C1C
C34H49NO6S2
null
null
2-(3,7-dimethyloctyl)-6-(methoxymethoxy)-5,7,8-trimethyl-2-[(4-nitrophenoxy)methyl]-2,3-dihydrospiro[1-benzopyran-4,2'-[1,3]dithiane]
null
null
null
InChI=1S/C29H28FN7O/c1-35-11-9-18(10-12-35)3-4-19-5-6-20(32-15-19)17-37(21-7-8-21)29(38)22-13-23-26(14-25(22)30)34-28(31)24-16-33-36(2)27(23)24/h5-6,9,13-16,21H,7-8,10-12,17H2,1-2H3,(H2,31,34)
AVTKLQUAUNHRPU-UHFFFAOYSA-N
CN1CCC(=CC1)C#CC2=CN=C(C=C2)CN(C3CC3)C(=O)C4=C(C=C5C(=C4)C6=C(C=NN6C)C(=N5)N)F
C29H28FN7O
CN1CCC(=CC1)C#CC2=CN=C(C=C2)CN(C3CC3)C(=O)C4=C(C=C5C(=C4)C6=C(C=NN6C)C(=N5)N)F
4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethynyl]pyridin-2-yl]methyl]pyrazolo[4,3-c]quinoline-8-carboxamide
4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-({5-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethynyl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
null
null
null
InChI=1S/C34H38N2O6S2/c1-4-5-15-29-31(43-33(36-29)25-12-7-6-8-13-25)22-42-21-24-16-17-27(28(20-24)26-14-10-9-11-23(26)2)32(37)35-30(34(38)39)18-19-44(3,40)41/h6-14,16-17,20,30H,4-5,15,18-19,21-22H2,1-3H3,(H,35,37)(H,38,39)/t30-/m0/s1
AVTMUDIBKDZZHH-PMERELPUSA-N
CCCCC1=C(SC(=N1)C2=CC=CC=C2)COCC3=CC(=C(C=C3)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O)C4=CC=CC=C4C
C34H38N2O6S2
CCCCC1=C(SC(=N1)C2=CC=CC=C2)COCC3=CC(=C(C=C3)C(=O)NC(CCS(=O)(=O)C)C(=O)O)C4=CC=CC=C4C
(2S)-2-[[4-[(4-butyl-2-phenyl-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
(2S)-2-[(5-{[(4-butyl-2-phenyl-1,3-thiazol-5-yl)methoxy]methyl}-2'-methyl-[1,1'-biphenyl]-2-yl)formamido]-4-methanesulfonylbutanoic acid
{"intermediateNodes":["CHEMONTID:0000178","CHEMONTID:0000179"],"alternativeParents":["CHEMONTID:0002402","CHEMONTID:0000041","CHEMONTID:0002542","CHEMONTID:0002637","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0001423","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001...
null
null
InChI=1S/C23H23Cl2FN2O4/c1-4-29-11-30-12-31-13-32-17-5-6-18(19(26)10-17)21-20(22(24)27-28-23(21)25)16-8-14(2)7-15(3)9-16/h5-10H,4,11-13H2,1-3H3
AVTOVWLJRKULAZ-UHFFFAOYSA-N
CCOCOCOCOC1=CC(F)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1=CC(C)=CC(C)=C1
C23H23Cl2FN2O4
null
null
3,6-dichloro-4-(3,5-dimethylphenyl)-5-(4-{[(ethoxymethoxy)methoxy]methoxy}-2-fluorophenyl)pyridazine
null
null
null
InChI=1S/C28H32FN7O3/c1-18-13-36(33-31-18)25-7-8-26(39-4)27(29)22(25)12-30-28(37)23-16-35(32-24(23)17-38-3)14-19-5-6-21-15-34(2)10-9-20(21)11-19/h5-8,11,13,16H,9-10,12,14-15,17H2,1-4H3,(H,30,37)
AVTQRESSHPXOFP-UHFFFAOYSA-N
CC1=CN(N=N1)C2=C(C(=C(C=C2)OC)F)CNC(=O)C3=CN(N=C3COC)CC4=CC5=C(CN(CC5)C)C=C4
C28H32FN7O3
CC1=CN(N=N1)C2=C(C(=C(C=C2)OC)F)CNC(=O)C3=CN(N=C3COC)CC4=CC5=C(CN(CC5)C)C=C4
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide
N-{[2-fluoro-3-methoxy-6-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl]methyl}-3-(methoxymethyl)-1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C26H31N3O7S/c1-5-10-34-24(31)27-17-22(37-18(4)30)14-23(27)19-8-9-20-15-28(25(32)35-11-6-2)29(16-21(20)13-19)26(33)36-12-7-3/h5-9,13,22-23H,1-3,10-12,14-17H2,4H3/t22-,23+/m0/s1
AVTYXYHUKJOJMW-XZOQPEGZSA-N
CC(=O)S[C@H]1C[C@@H](N(C1)C(=O)OCC=C)C1=CC=C2CN(N(CC2=C1)C(=O)OCC=C)C(=O)OCC=C
C26H31N3O7S
CC(=O)SC1CC(N(C1)C(=O)OCC=C)C1=CC=C2CN(N(CC2=C1)C(=O)OCC=C)C(=O)OCC=C
null
2,3-bis(prop-2-en-1-yl) 6-[(2R,4S)-4-(acetylsulfanyl)-1-[(prop-2-en-1-yloxy)carbonyl]pyrrolidin-2-yl]-1,2,3,4-tetrahydrophthalazine-2,3-dicarboxylate
null
null
null
InChI=1S/C14H14ClNO7/c1-22-14(19)10(8-17)6-9-7-11(2-3-12(9)15)23-13(18)4-5-16(20)21/h2-3,7-8,17H,4-6H2,1H3
AVUBLFFEFNPJGA-UHFFFAOYSA-N
COC(=O)C(CC1=CC(OC(=O)CC[N](=O)=O)=CC=C1Cl)=CO
C14H14ClNO7
null
null
methyl 2-({2-chloro-5-[(3-nitropropanoyl)oxy]phenyl}methyl)-3-hydroxyprop-2-enoate
null
null
null
InChI=1S/C23H45N3O6/c1-2-3-4-5-6-7-8-9-10-12-27-14-16-29-18-20-31-22-23-32-21-19-30-17-15-28-13-11-25-26-24/h2H,1,3-23H2
AVUBSNLIORQIPV-UHFFFAOYSA-N
C=CCCCCCCCCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
C23H45N3O6
null
null
1-azido-3,6,9,12,15,18-hexaoxanonacos-28-ene
null
null
null
InChI=1S/C27H21FN4O3/c1-17-5-4-12-31-25(17)32(16-18-6-3-11-29-14-18)27(34)24(26(31)33)21-9-7-19(13-22(21)35-2)20-8-10-23(28)30-15-20/h3-15H,16H2,1-2H3
AVUCOZBXNQOMRG-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C1=CN=C(F)C=C1)[C-]1C(=O)N2C=CC=C(C)C2=[N+](CC2=CN=CC=C2)C1=O
C27H21FN4O3
null
null
3-[4-(6-fluoropyridin-3-yl)-2-methoxyphenyl]-9-methyl-2,4-dioxo-1-[(pyridin-3-yl)methyl]-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C6H6N4S/c1-3-4(2-7)5(11)10-6(8)9-3/h1H3,(H3,8,9,10,11)
AVUCWKQTPDUVIB-UHFFFAOYSA-N
CC1=C(C(=S)N=C(N1)N)C#N
C6H6N4S
CC1=C(C(=S)N=C(N1)N)C#N
2-amino-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
2-amino-6-methyl-4-sulfanylidene-1,4-dihydropyrimidine-5-carbonitrile
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0002202","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000004","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001921","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null