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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C6H15N.C5H4N2O4/c1-5(2)7-6(3)4;8-4-2-7(11)1-3(6-4)5(9)10/h5-7H,1-4H3;1-2H,(H,6,8)(H,9,10)
AKOSJSLVBJHZBL-UHFFFAOYSA-N
CC(C)NC(C)C.OC(=O)C1=C[N](=O)=CC(=O)N1
C11H19N3O4
null
null
1,5-dioxo-4,5-dihydro-1λ⁵-pyrazine-3-carboxylic acid; bis(propan-2-yl)amine
null
null
null
InChI=1S/C33H29NO3S/c1-24-16-18-30(19-17-24)38(36,37)34-21-20-28(26-11-5-3-6-12-26)23-31(29-15-9-10-25(2)22-29)32(34)33(35)27-13-7-4-8-14-27/h3-23,31-32H,1-2H3/t31-,32-/m0/s1
AKOVRDHVSBWFAT-GPHMJDBDSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C=CC(=C[C@H]([C@H]1C(=O)C1=CC=CC=C1)C1=CC(C)=CC=C1)C1=CC=CC=C1
C33H29NO3S
null
null
(2S,3S)-2-benzoyl-1-(4-methylbenzenesulfonyl)-3-(3-methylphenyl)-5-phenyl-2,3-dihydro-1H-azepine
null
null
null
InChI=1S/C22H20ClF5N4O4S/c23-15-5-13(24)6-16(25)20(15)34-8-14-7-17(31-36-14)18-10-37-21(30-18)12-1-3-32(4-2-12)19(33)9-35-29-11-22(26,27)28/h5-6,10-12,14H,1-4,7-9H2
AKOZYEBGFAKJRL-UHFFFAOYSA-N
FC1=CC(Cl)=C(OCC2CC(=NO2)C2=CSC(=N2)C2CCN(CC2)C(=O)CON=CC(F)(F)F)C(F)=C1
C22H20ClF5N4O4S
null
null
1-[4-(4-{5-[(2-chloro-4,6-difluorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl}-1,3-thiazol-2-yl)piperidin-1-yl]-2-{[(2,2,2-trifluoroethylidene)amino]oxy}ethan-1-one
null
null
null
InChI=1S/C21H20BrN3O2/c1-11(2)20(26)24-14-5-3-4-12(8-14)19-15-6-7-23-21(27)16-9-13(22)10-17(25-19)18(15)16/h3-5,8-11,25H,6-7H2,1-2H3,(H,23,27)(H,24,26)
AKPDSCWUOWVYEV-UHFFFAOYSA-N
CC(C)C(=O)NC1=CC=CC(=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(Br)=C3
C21H20BrN3O2
null
null
N-(3-{6-bromo-9-oxo-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-2-yl}phenyl)-2-methylpropanamide
null
null
null
InChI=1S/C21H16ClF3N4O3/c1-12(2)32-20(30)14-4-3-5-17(22)15(14)11-31-19-6-7-29(28-19)13-8-16(21(23,24)25)18(9-26)27-10-13/h3-8,10,12H,11H2,1-2H3
AKPGPMICHMUJFK-UHFFFAOYSA-N
CC(C)OC(=O)C1=C(COC2=NN(C=C2)C2=CN=C(C#N)C(=C2)C(F)(F)F)C(Cl)=CC=C1
C21H16ClF3N4O3
null
null
propan-2-yl 3-chloro-2-[({1-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]benzoate
null
null
null
InChI=1S/C26H21ClF6N4O3/c1-3-13-5-4-6-20(37-24(38)36(2)34-35-37)16(13)12-39-22-11-19(27)15(9-17(22)25(28,29)30)21-10-18(26(31,32)33)23(40-21)14-7-8-14/h4-6,9-11,14H,3,7-8,12H2,1-2H3
AKPHLJNFIFVQFK-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=CC(=C(O2)C2CC2)C(F)(F)F)C(Cl)=C1)C(F)(F)F
C26H21ClF6N4O3
null
null
1-[2-({5-chloro-4-[5-cyclopropyl-4-(trifluoromethyl)furan-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H34ClF3N4O6/c1-14(35)34-19(7-5-8-33-24(31)32)23(37)39-10-6-9-38-22(36)16-11-15-12-18(27)17(25(2,3)4)13-20(15)40-21(16)26(28,29)30/h11-13,19,21H,5-10H2,1-4H3,(H,34,35)(H4,31,32,33)/t19-,21-/m0/s1
AKPOEKWROHLSNK-FPOVZHCZSA-N
CC(=O)N[C@@H](CCCNC(N)=N)C(=O)OCCCOC(=O)C1=CC2=CC(Cl)=C(C=C2O[C@@H]1C(F)(F)F)C(C)(C)C
C26H34ClF3N4O6
CC(=O)NC(CCCNC(N)=N)C(=O)OCCCOC(=O)C1=CC2=CC(Cl)=C(C=C2OC1C(F)(F)F)C(C)(C)C
3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
3-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyloxy]propyl (2S)-5-carbamimidamido-2-acetamidopentanoate
null
{"us":1}
null
InChI=1S/C15H11F3N6O2S/c16-15(17,18)13-22-14(23-26-13)24-9-12(8-20-24)27(25,21-10-19)7-6-11-4-2-1-3-5-11/h1-5,8-9H,6-7H2
AKPOKTKYAOXLDY-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)N1C=C(C=N1)[S](=O)(CCC1=CC=CC=C1)=NC#N
C15H11F3N6O2S
null
null
cyano[oxo(2-phenylethyl){1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-4-yl}-λ⁶-sulfanylidene]amine
null
null
null
InChI=1S/C17H12Cl2F5NO2/c1-9(12-3-4-25-7-10(12)8-26-2)15-13(18)5-11(6-14(15)19)27-17(23,24)16(20,21)22/h3-7H,1,8H2,2H3
AKPREADLWUZZSX-UHFFFAOYSA-N
COCC1=CN=CC=C1C(=C)C1=C(Cl)C=C(OC(F)(F)C(F)(F)F)C=C1Cl
C17H12Cl2F5NO2
null
null
4-{1-[2,6-dichloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethenyl}-3-(methoxymethyl)pyridine
null
null
null
InChI=1S/C21H25N3O3/c1-12-9-17(14-5-6-14)19(10-16(12)18(11-26-3)21(25)27-4)24-22-13(2)20(23-24)15-7-8-15/h9-11,14-15H,5-8H2,1-4H3/b18-11+
AKPTYESFNYPEPF-WOJGMQOQSA-N
CO\C=C(\C(=O)OC)C1=CC(N2N=C(C)C(=N2)C2CC2)=C(C=C1C)C1CC1
C21H25N3O3
null
null
methyl (2E)-2-[4-cyclopropyl-5-(4-cyclopropyl-5-methyl-2H-1,2,3-triazol-2-yl)-2-methylphenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C19H14ClF3N2O2S/c20-17-2-1-10(7-25-17)13(5-18(26)27-12-8-28-9-12)14(6-24)11-3-15(21)19(23)16(22)4-11/h1-4,7,12-14H,5,8-9H2/t13-,14+/m0/s1
AKPUAQMHZSTHBX-DUXBJXIBSA-N
FC1=CC(=CC(F)=C1F)[C@@H](C#N)[C@@H](CC(=O)OC1CSC1)C1=CN=C(Cl)C=C1
C19H14ClF3N2O2S
null
null
thietan-3-yl (3R,4S)-3-(6-chloropyridin-3-yl)-4-cyano-4-(3,4,5-trifluorophenyl)butanoate
null
null
null
InChI=1S/2C6H14S.2Cl.Pd/c2*1-3-5-6-7-4-2;;;/h2*3-6H2,1-2H3;;;/q;;2*-1;+2
AKPUGDFHKFKSFT-UHFFFAOYSA-N
CCCC[S](CC)[Pd++]([Cl-])([Cl-])[S](CC)CCCC
C12H28Cl2PdS2
null
null
null
null
null
null
InChI=1S/C8H8BrNO/c1-2-3-11-8-4-7(9)5-10-6-8/h2-6H,1H3/b3-2+
AKPVDUUAXJGQLU-NSCUHMNNSA-N
C/C=C/OC1=CC(=CN=C1)Br
C8H8BrNO
CC=COC1=CC(=CN=C1)Br
3-bromo-5-[(E)-prop-1-enoxy]pyridine
3-bromo-5-[(1E)-prop-1-en-1-yloxy]pyridine
null
null
null
InChI=1S/C22H22N4O/c1-13-8-15(14-6-7-14)10-20(24-13)22-25-19-5-3-4-18(19)21(26-22)16-9-17(27-2)12-23-11-16/h8-12,14H,3-7H2,1-2H3
AKPVIBMSJNPNLQ-UHFFFAOYSA-N
COC1=CC(=CN=C1)C1=C2CCCC2=NC(=N1)C1=CC(=CC(C)=N1)C1CC1
C22H22N4O
null
null
4-cyclopropyl-2-[4-(5-methoxypyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-6-methylpyridine
null
null
null
InChI=1S/C24H30BrN3O2/c1-28-14-2-3-17(28)10-13-26-22(29)20-18-8-9-19(24(18)11-12-24)21(20)23(30)27-16-6-4-15(25)5-7-16/h4-9,17-21H,2-3,10-14H2,1H3,(H,26,29)(H,27,30)/t17?,18-,19+,20-,21-/m1/s1
AKPXDVNEQLBKQA-ZKEAAWSKSA-N
[H][C@@]12C=C[C@@]([H])([C@H]([C@@H]1C(=O)NCCC1CCCN1C)C(=O)NC1=CC=C(Br)C=C1)C21CC1
C24H30BrN3O2
[H]C12C=CC([H])(C(C1C(=O)NCCC1CCCN1C)C(=O)NC1=CC=C(Br)C=C1)C21CC1
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
(1R,4S,5R,6R)-N5-(4-bromophenyl)-N6-[2-(1-methylpyrrolidin-2-yl)ethyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-ene-5,6-dicarboxamide
null
{"ep":1,"us":2}
null
InChI=1S/C14H32N4O2.4Cl.Cu.Zn/c1-13(17-6-4-15-8-10-19)12-14(2,3)18-7-5-16-9-11-20;;;;;;/h15-16,18-20H,4-12H2,1-3H3;;;;;;/q;4*-1;2*+2
AKQIKWUFVRRWLM-UHFFFAOYSA-N
[Cl-][Zn++]([Cl-])([Cl-])[Cl-].CC1=[N]2CC[NH]3CC[OH][Cu++]2323[OH]CC[NH]2CC[NH]3C(C)(C)C1
C14H32Cl4CuN4O2Zn
null
null
null
null
null
null
InChI=1S/C19H26N4O4/c1-5-19(3,4)15-13(11-20)16(21-27-15)23-14(26-17(24)12-7-8-12)9-10-22(6-2)18(23)25/h12,14H,5-10H2,1-4H3
AKQJQBCQHJXMPW-UHFFFAOYSA-N
CCN1CCC(OC(=O)C2CC2)N(C2=NOC(=C2C#N)C(C)(C)CC)C1=O
C19H26N4O4
null
null
3-[4-cyano-5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-1-ethyl-2-oxo-1,3-diazinan-4-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C21H24N2O4S/c1-5-13-8-7-9-15-14(13)10-11-17(28-4)18(15)19-16(27-21(25)26-6-2)12-22-23(3)20(19)24/h7-9,12H,5-6,10-11H2,1-4H3
AKQJXCMVTMBTIX-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1)C1=C(CCC2=C(CC)C=CC=C12)SC
C21H24N2O4S
null
null
ethyl 5-[5-ethyl-2-(methylsulfanyl)-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C23H24FIN6O2S/c1-5-7-15-12-26-22(34-4)30(15)20-10-14(2)21(11-17(20)24)33-13-16-18(25)8-6-9-19(16)31-23(32)29(3)27-28-31/h6,8-12H,5,7,13H2,1-4H3
AKQJYFMTVZHLMZ-UHFFFAOYSA-N
CCCC1=CN=C(SC)N1C1=C(F)C=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C(C)=C1
C23H24FIN6O2S
null
null
1-[2-({5-fluoro-2-methyl-4-[2-(methylsulfanyl)-5-propyl-1H-imidazol-1-yl]phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H34N6O2/c1-19-13-25(14-20(2)32-19)35-11-9-24(10-12-35)33(3)28(36)22-6-5-21-7-8-27(26(21)15-22)34(4)29(37)23-16-30-18-31-17-23/h5-6,13-18,24,27H,7-12H2,1-4H3
AKQRZENNKFPXDO-UHFFFAOYSA-N
CC1=CC(=CC(=N1)C)N2CCC(CC2)N(C)C(=O)C3=CC4=C(CCC4N(C)C(=O)C5=CN=CN=C5)C=C3
C29H34N6O2
CC1=CC(=CC(=N1)C)N2CCC(CC2)N(C)C(=O)C3=CC4=C(CCC4N(C)C(=O)C5=CN=CN=C5)C=C3
N-[6-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-N-methylpyrimidine-5-carboxamide
N-(6-{[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl](methyl)carbamoyl}-2,3-dihydro-1H-inden-1-yl)-N-methylpyrimidine-5-carboxamide
{"alternativeParents":["CHEMONTID:0001321","CHEMONTID:0003901","CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0000195","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000027","intermediateNodes":[...
{"ca":1,"ep":1,"jp":1,"us":1}
null
InChI=1S/C20H18N2O2S/c1-19(2)17(23)20(18(25)22-3,14-7-5-4-6-8-14)15-11-13(12-21)9-10-16(15)24-19/h4-11H,1-3H3,(H,22,25)
AKQUNXIACCNIRO-UHFFFAOYSA-N
CNC(=S)C1(C(=O)C(C)(C)OC2=CC=C(C=C12)C#N)C1=CC=CC=C1
C20H18N2O2S
null
null
6-cyano-N,2,2-trimethyl-3-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-4-carbothioamide
null
null
null
InChI=1S/C23H21Cl2F2N5O2/c1-12(20-21(23(20,24)25)14-8-15(26)10-16(27)9-14)28-34-11-18-17(13-6-7-13)4-3-5-19(18)32-22(33)31(2)29-30-32/h3-5,8-10,13,20-21H,6-7,11H2,1-2H3
AKQVELISONFZLW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=C(C)C2C(C3=CC(F)=CC(F)=C3)C2(Cl)Cl)C(=CC=C1)C1CC1
C23H21Cl2F2N5O2
null
null
1-(3-cyclopropyl-2-{[({1-[2,2-dichloro-3-(3,5-difluorophenyl)cyclopropyl]ethylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H26FN7/c1-17(18-5-3-2-4-6-18)29-25-28-16-13-22(30-25)24-23(19-7-9-20(26)10-8-19)31-32-33(24)21-11-14-27-15-12-21/h2-10,13,16-17,21,27H,11-12,14-15H2,1H3,(H,28,29,30)/t17-/m0/s1
AKRBKPOSAKQUBW-KRWDZBQOSA-N
C[C@H](NC1=NC=CC(=N1)C1=C(N=NN1C1CCNCC1)C1=CC=C(F)C=C1)C1=CC=CC=C1
C25H26FN7
CC(NC1=NC=CC(=N1)C1=C(N=NN1C1CCNCC1)C1=CC=C(F)C=C1)C1=CC=CC=C1
null
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
null
null
null
InChI=1S/C21H18ClN5O/c1-13(10-23)27-12-25-20-17(21(27)28)9-18(14-4-6-16(22)7-5-14)26-19(20)15-3-2-8-24-11-15/h2-9,11-13H,10,23H2,1H3
AKRCDEKDOYFMPI-UHFFFAOYSA-N
CC(CN)N1C=NC2=C(N=C(C=C2C1=O)C3=CC=C(C=C3)Cl)C4=CN=CC=C4
C21H18ClN5O
CC(CN)N1C=NC2=C(N=C(C=C2C1=O)C3=CC=C(C=C3)Cl)C4=CN=CC=C4
3-(1-aminopropan-2-yl)-6-(4-chlorophenyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one
3-(1-aminopropan-2-yl)-6-(4-chlorophenyl)-8-(pyridin-3-yl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one
null
null
null
InChI=1S/C48H55N3O3/c1-8-13-29-50-33(6)45(37-22-16-19-25-42(37)50)39(46-34(7)51(30-14-9-2)43-26-20-17-23-38(43)46)32-48(40-24-18-15-21-36(40)47(52)54-48)41-28-27-35(49(10-3)11-4)31-44(41)53-12-5/h15-28,31-32H,8-14,29-30H2,1-7H3
AKRDERNMGNWMKW-UHFFFAOYSA-N
CCCCN1C(C)=C(C(=CC2(OC(=O)C3=CC=CC=C23)C2=C(OCC)C=C(C=C2)N(CC)CC)C2=C(C)N(CCCC)C3=CC=CC=C23)C2=CC=CC=C12
C48H55N3O3
null
null
3-[2,2-bis(1-butyl-2-methyl-1H-indol-3-yl)ethenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C23H25NO2/c1-13-7-12-18(19-6-4-5-14(2)24-19)15(3)20(13)21-22(25)16-8-9-17(11-10-16)23(21)26/h4-7,12,16-17,25H,8-11H2,1-3H3
AKRFEJSHSDBIIG-UHFFFAOYSA-N
CC1=NC(=CC=C1)C1=CC=C(C)C(=C1C)C1=C(O)C2CCC(CC2)C1=O
C23H25NO2
CC1=NC(=CC=C1)C1=CC=C(C)C(=C1C)C1=C(O)C2CCC(CC2)C1=O
null
3-[2,6-dimethyl-3-(6-methylpyridin-2-yl)phenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one
null
null
null
InChI=1S/C60H38/c1-3-13-45-35-47(31-25-39(45)11-1)41-21-27-43(28-22-41)59-54-19-9-10-20-55(54)60(44-29-23-42(24-30-44)48-32-26-40-12-2-4-14-46(40)36-48)58-38-50(33-34-56(58)59)57-37-49-15-5-6-16-51(49)52-17-7-8-18-53(52)57/h1-38H
AKRHKZQPLHUTMG-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=CC=C(C=C3)C4=C5C=CC(=CC5=C(C6=CC=CC=C64)C7=CC=C(C=C7)C8=CC9=CC=CC=C9C=C8)C1=CC2=CC=CC=C2C2=CC=CC=C21
C60H38
C1=CC=C2C=C(C=CC2=C1)C3=CC=C(C=C3)C4=C5C=CC(=CC5=C(C6=CC=CC=C64)C7=CC=C(C=C7)C8=CC9=CC=CC=C9C=C8)C1=CC2=CC=CC=C2C2=CC=CC=C21
9,10-bis(4-naphthalen-2-ylphenyl)-2-phenanthren-9-ylanthracene
9,10-bis[4-(naphthalen-2-yl)phenyl]-2-(phenanthren-9-yl)anthracene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002044","CHEMONTID:0001550","CHEMONTID:0000025","CHEMONTID:0000018","CHEMONTID:0002279","CHEMONTID:0004477","CHEMONTID:0004149","CHEMONTID:0004475"],"substituents":["Arylnaphthalene lignan skeleton","Phenylnaphthalene","Sesquiterpenoid","Cadinane sesquiterpenoid...
null
null
InChI=1S/C31H22ClN5OS/c1-36-29(27(32)28(35-36)23-15-9-4-10-16-23)30(38)37(18-17-21-11-5-2-6-12-21)31-24(19-33)26(25(20-34)39-31)22-13-7-3-8-14-22/h2-16H,17-18H2,1H3
AKRJMLMTWDLVQW-UHFFFAOYSA-N
CN1N=C(C(Cl)=C1C(=O)N(CCC1=CC=CC=C1)C1=C(C#N)C(=C(S1)C#N)C1=CC=CC=C1)C1=CC=CC=C1
C31H22ClN5OS
null
null
4-chloro-N-(3,5-dicyano-4-phenylthiophen-2-yl)-1-methyl-3-phenyl-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C21H25N3O4/c1-27-18(25)20-9-12-21(13-10-20,14-11-20)19(26)28-17(15-23-24-22)8-7-16-5-3-2-4-6-16/h2-8,17H,9-15H2,1H3/b8-7+
AKRKWXVEIYQSSS-BQYQJAHWSA-N
COC(=O)C12CCC(CC1)(CC2)C(=O)OC(CN=[N+]=[N-])\C=C\C1=CC=CC=C1
C21H25N3O4
null
null
1-(3E)-1-azido-4-phenylbut-3-en-2-yl 4-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate
null
null
null
InChI=1S/C24H23N3O9S5/c1-13(10-16-25(8-4-5-9-41(34,35)36)14-6-2-3-7-15(14)38-16)19-21(32)26(11-17(28)29)23(39-19)20-22(33)27(12-18(30)31)24(37)40-20/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3,(H,28,29)(H,30,31)(H,34,35,36)
AKRLCQXGZDKSMI-UHFFFAOYSA-N
CC(C=C1SC2=CC=CC=C2N1CCCC[S](O)(=O)=O)=C1SC(N(CC(O)=O)C1=O)=C1SC(=S)N(CC(O)=O)C1=O
C24H23N3O9S5
CC(=C1C(=O)N(C(=C2C(=O)N(C(=S)S2)CC(=O)O)S1)CC(=O)O)C=C3N(C4=CC=CC=C4S3)CCCCS(=O)(=O)O
2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
2-{2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-{1-[3-(4-sulfobutyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]propan-2-ylidene}-1,3-thiazolidin-3-yl}acetic acid
{"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0004631","CHEMONTID:0001923","CHEMONTID:0002448","CHEMONTID:0000346","CHEMONTID:0003311","CHEMONTID:0003890","CHEMONTID:0000095","CHEMONTID:0001157","CHEMONTID:0004722","CHEMONTID:0001179","CHEMONTID:0004144","CHEMONTID:0001168","CHEMONTID:0000160","CHEMONTID:000120...
null
null
InChI=1S/C19H16N2O3S/c22-25(23,18-14-8-3-9-15-18)24-21-19(16-10-4-1-5-11-16)20-17-12-6-2-7-13-17/h1-15H,(H,20,21)
AKRLNOBMILKTCF-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=NC2=CC=CC=C2)NOS(=O)(=O)C3=CC=CC=C3
C19H16N2O3S
C1=CC=C(C=C1)C(=NC2=CC=CC=C2)NOS(=O)(=O)C3=CC=CC=C3
[(C,N-diphenylcarbonimidoyl)amino] benzenesulfonate
N',1-diphenylmethanimidamido benzenesulfonate
null
null
null
InChI=1S/C20H18F3NO3/c1-26-12-19(25)27-8-7-15(13-5-3-2-4-6-13)16(11-24)14-9-17(21)20(23)18(22)10-14/h2-6,9-10,15-16H,7-8,12H2,1H3/t15-,16-/m0/s1
AKRNECPFXMIQLF-HOTGVXAUSA-N
COCC(=O)OCC[C@H]([C@@H](C#N)C1=CC(F)=C(F)C(F)=C1)C1=CC=CC=C1
C20H18F3NO3
null
null
(3R,4R)-4-cyano-3-phenyl-4-(3,4,5-trifluorophenyl)butyl 2-methoxyacetate
null
null
null
InChI=1S/C26H34N4O6/c1-26(2,3)36-22(31)15-14-20(24(33)30-27)28-23(32)21(16-18-10-6-4-7-11-18)29-25(34)35-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17,27H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)/t20-,21-/m0/s1
AKRNYXVNNFWNPD-SFTDATJTSA-N
CC(C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)NN
C26H34N4O6
CC(C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)NN
null
tert-butyl (4S)-4-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-4-(hydrazinecarbonyl)butanoate
null
null
null
InChI=1S/C25H25ClN2O2/c1-14-10-19(18-13-20(26)23(29-4)12-15(18)2)24-21(11-14)28(16(3)27-24)25(17-7-8-17)22-6-5-9-30-22/h5-6,9-13,17,25H,7-8H2,1-4H3
AKRSBFIZNIKQTG-UHFFFAOYSA-N
COC1=CC(C)=C(C=C1Cl)C1=C2N=C(C)N(C(C3CC3)C3=CC=CO3)C2=CC(C)=C1
C25H25ClN2O2
null
null
4-(5-chloro-4-methoxy-2-methylphenyl)-1-[cyclopropyl(furan-2-yl)methyl]-2,6-dimethyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C7H4Cl3NO2.CHF3O3S/c8-3-1-4(9)6(5(10)2-3)7(12)13-11;2-1(3,4)8(5,6)7/h1-2H,11H2;(H,5,6,7)
AKRVAZHKCJDUGE-UHFFFAOYSA-N
O[S](=O)(=O)C(F)(F)F.NOC(=O)C1=C(Cl)C=C(Cl)C=C1Cl
C8H5Cl3F3NO5S
null
null
amino 2,4,6-trichlorobenzoate; trifluoromethanesulfonic acid
null
null
null
InChI=1S/C22H21NO4/c1-13-11-16(24)15(12-23-9-5-2-6-10-23)18-19-21(27-20(13)18)14-7-3-4-8-17(14)26-22(19)25/h3-4,7-8,11,24H,2,5-6,9-10,12H2,1H3
AKSAHBVAUBOXCZ-UHFFFAOYSA-N
CC1=CC(=C(C2=C1OC3=C2C(=O)OC4=CC=CC=C43)CN5CCCCC5)O
C22H21NO4
CC1=CC(=C(C2=C1OC3=C2C(=O)OC4=CC=CC=C43)CN5CCCCC5)O
8-hydroxy-10-methyl-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
13-hydroxy-15-methyl-12-[(piperidin-1-yl)methyl]-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
null
null
null
InChI=1S/C22H18F3N5O5S2/c1-2-37(33,34)21-19(28-18-8-5-14(12-30(18)21)35-13-4-3-9-27-11-13)29-20(31)16-10-15(6-7-17(16)26)36(32)22(23,24)25/h3-12H,2,26H2,1H3,(H,29,31)
AKSAOTQHLLFMSZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(NC(=O)C2=CC(=CC=C2N)[S](=O)C(F)(F)F)N=C2C=CC(OC3=CN=CC=C3)=CN12
C22H18F3N5O5S2
null
null
2-amino-N-[3-(ethanesulfonyl)-6-(pyridin-3-yloxy)imidazo[1,2-a]pyridin-2-yl]-5-trifluoromethanesulfinylbenzamide
null
null
null
InChI=1S/C23H20Cl3Ge3N/c24-28(25,22-15-7-2-8-16-22)29(26,23-17-9-3-10-18-23)27(21-13-5-1-6-14-21)30-19-11-4-12-20-30/h1-20H
AKSAVRLHDYHHPC-UHFFFAOYSA-N
Cl[Ge](Cl)(C1=CC=CC=C1)[Ge](Cl)([Ge+]([C-]1=CC=CC=C1)[N]1=CC=CC=C1)C1=CC=CC=C1 |c:5,7,15,17,22,24,29,31,t:3,13,20,27,(6.57,3.23,;5.23,4,;3.9,4.77,;4.46,2.67,;5.23,1.33,;4.46,,;2.92,,;2.15,1.33,;2.92,2.67,;6,5.33,;7.34,4.56,;6.77,6.67,;8.31,6.67,;9.08,8,;10.62,8,;11.39,6.67,;10.62,5.33,;9.08,5.33,;6,8,;6.77,9.34,;6,10.6...
C23H20Cl3Ge3N
null
null
1-[2,3,3-trichloro-2,3-diphenyl-1-(1λ⁵-pyridin-1-yl)trigerman-1-ylium-1-yl]benzen-1-uide
null
null
null
InChI=1S/C17H11F6N3O5S/c1-30-12-7-24-5-4-11(12)26-15(27)31-14(25-26)9-2-3-13(10(18)6-9)32(28,29)8-16(19,20)17(21,22)23/h2-7H,8H2,1H3
AKSBFTUNTOLLGQ-UHFFFAOYSA-N
COC1=CN=CC=C1N1N=C(OC1=O)C1=CC(F)=C(C=C1)[S](=O)(=O)CC(F)(F)C(F)(F)F
C17H11F6N3O5S
null
null
5-[3-fluoro-4-(2,2,3,3,3-pentafluoropropanesulfonyl)phenyl]-3-(3-methoxypyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C35H49N3O5/c1-23(2)10-9-11-24(3)27-14-15-28-32(27,4)18-17-29-33(5)19-16-26(41)20-34(33,21-39)37-30(42)36(25-12-7-6-8-13-25)31(43)38(37)35(28,29)22-40/h6-8,12-13,21-24,26-29,41H,9-11,14-20H2,1-5H3
AKSOYZAVXFZCMX-UHFFFAOYSA-N
CC(C)CCCC(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC3(C=O)N3N(C(=O)N(C3=O)C3=CC=CC=C3)C21C=O
C35H49N3O5
null
null
9-hydroxy-12,16-dimethyl-17-(6-methylheptan-2-yl)-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.0²,⁶.0⁷,¹².0¹⁶,²⁰]icosane-1,7-dicarbaldehyde
null
null
null
InChI=1S/C20H23N5O6S2/c1-9(26)31-6-12-8-32-18-14(17(28)25(18)15(12)19(29)30)24-16(27)13(21)11-4-2-10(3-5-11)7-33-20(22)23/h2-5,13-14,18H,6-8,21H2,1H3,(H3,22,23)(H,24,27)(H,29,30)/t13?,14-,18-/m1/s1
AKSQIEXWCICSQZ-JDPNFYKBSA-N
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(N)C1=CC=C(CSC(N)=N)C=C1)C(O)=O
C20H23N5O6S2
[H]C12SCC(COC(C)=O)=C(N1C(=O)C2NC(=O)C(N)C1=CC=C(CSC(N)=N)C=C1)C(O)=O
null
(6R,7R)-3-[(acetyloxy)methyl]-7-(2-amino-2-{4-[(carbamimidoylsulfanyl)methyl]phenyl}acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C20H11F9IN5O4S2/c1-2-41(38,39)16-14(33-13-5-9(30)7-32-35(13)16)34-4-3-12-11(15(34)36)6-10(8-31-12)40(37)20(28,29)18(23,24)17(21,22)19(25,26)27/h3-8H,2H2,1H3
AKSWAQQTNOOUQX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C=NN12)N1C=CC2=NC=C(C=C2C1=O)[S](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C20H11F9IN5O4S2
null
null
6-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-b]pyridazin-2-yl]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfinyl)-5,6-dihydro-1,6-naphthyridin-5-one
null
null
null
InChI=1S/C35H53N3O9/c1-8-11-12-13-14-15-16-17-18-19-20-21-26-27(37(41)42)22-28(38(43)44)33(45-9-2)31(26)32-29(34(39)46-10-3)24(6)36-25(7)30(32)35(40)47-23(4)5/h22-23,32,36H,8-21H2,1-7H3
AKSXMBUELURKPX-UHFFFAOYSA-N
CCCCCCCCCCCCCC1=C(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OC(C)C)C(OCC)=C(C=C1[N](=O)=O)[N](=O)=O
C35H53N3O9
CCCCCCCCCCCCCC1=C(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OC(C)C)C(OCC)=C(C=C1N(=O)=O)N(=O)=O
null
3-ethyl 5-propan-2-yl 4-(2-ethoxy-3,5-dinitro-6-tridecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
null
null
null
InChI=1S/C24H38Br2O2S2/c1-3-5-7-9-11-13-15-27-17-19-21-20(23(26)30-24(21)29-22(19)25)18-28-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
AKTIVCFDNILVSX-UHFFFAOYSA-N
CCCCCCCCOCC1=C(Br)SC2=C1C(COCCCCCCCC)=C(Br)S2
C24H38Br2O2S2
null
null
2,5-dibromo-3,4-bis[(octyloxy)methyl]thieno[2,3-b]thiophene
null
null
null
InChI=1S/C18H19ClF3N3O/c1-12(10-14-9-8-13(19)11-23-14)25(24(2)3)17(26)15-6-4-5-7-16(15)18(20,21)22/h4-9,11-12H,10H2,1-3H3
AKTNULGVOPGQPI-UHFFFAOYSA-N
CC(CC1=CC=C(Cl)C=N1)N(N(C)C)C(=O)C1=C(C=CC=C1)C(F)(F)F
C18H19ClF3N3O
null
null
N-[1-(5-chloropyridin-2-yl)propan-2-yl]-N',N'-dimethyl-2-(trifluoromethyl)benzohydrazide
null
null
null
InChI=1S/C23H23F3N6O5/c1-5-35-19-10-14(34-4)6-7-15(19)17-11-21(27-30(17)2)36-12-16-18(32-23(33)31(3)28-29-32)8-13(24)9-20(16)37-22(25)26/h6-11,22H,5,12H2,1-4H3
AKTQGYNETZSWTK-UHFFFAOYSA-N
CCOC1=C(C=CC(OC)=C1)C1=CC(OCC2=C(C=C(F)C=C2OC(F)F)N2N=NN(C)C2=O)=NN1C
C23H23F3N6O5
null
null
1-[3-(difluoromethoxy)-2-({[5-(2-ethoxy-4-methoxyphenyl)-1-methyl-1H-pyrazol-3-yl]oxy}methyl)-5-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H46N8O8S/c1-23(46)52-42-33(38)28-12-6-9-25(19-28)20-32(35(48)45-17-15-30(16-18-45)40-36(49)41-37(3,4)5)44-54(50,51)31-14-8-11-27(22-31)26-10-7-13-29(21-26)34(39)43-53-24(2)47/h6-14,19,21-22,30,32,44H,15-18,20H2,1-5H3,(H2,38,42)(H2,39,43)(H2,40,41,49)/t32-/m0/s1
AKTRBXUZHMAQOJ-YTTGMZPUSA-N
CC(=O)ONC(=N)C1=CC=CC(C[C@H](N[S](=O)(=O)C2=CC=CC(=C2)C2=CC(=CC=C2)C(=N)NOC(C)=O)C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)=C1
C37H46N8O8S
null
null
{3-[(2S)-2-{3'-[N-(acetyloxy)carbamimidoyl]-[1,1'-biphenyl]-3-sulfonamido}-3-{4-[(tert-butylcarbamoyl)amino]piperidin-1-yl}-3-oxopropyl]phenyl}methanimidamido acetate
null
null
null
InChI=1S/C26H31NO5/c1-7-17-18-8-9-21(29-3)26(32-6)24(18)20(12-15(2)28)27-11-10-16-13-22(30-4)23(31-5)14-19(16)25(17)27/h8-9,13-14,20H,7,10-12H2,1-6H3
AKTXGXQYIJFAPV-UHFFFAOYSA-N
CCC1=C2N(CCC3=CC(OC)=C(OC)C=C23)C(CC(C)=O)C2=C(OC)C(OC)=CC=C12
C26H31NO5
null
null
1-(13-ethyl-3,4,10,11-tetramethoxy-7,8-dihydro-5H-6-azatetraphen-5-yl)propan-2-one
null
null
null
InChI=1S/C25H50N4O14Si/c1-38-44(39-2,40-3)14-4-9-43-20-21(30)15-26-5-6-27-22(31)16-28(17-23(32)33)7-10-41-12-13-42-11-8-29(18-24(34)35)19-25(36)37/h21,26,30H,4-20H2,1-3H3,(H,27,31)(H,32,33)(H,34,35)(H,36,37)
AKTYIWXQFOQLAF-UHFFFAOYSA-N
CO[Si](CCCOCC(O)CNCCNC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O)(OC)OC
C25H50N4O14Si
CO[Si](CCCOCC(O)CNCCNC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O)(OC)OC
null
3-(carboxymethyl)-12-{[(9-hydroxy-3,3-dimethoxy-2,7-dioxa-11-aza-3-silatridecan-13-yl)carbamoyl]methyl}-6,9-dioxa-3,12-diazatetradecanedioic acid
null
null
null
InChI=1S/C22H18F3N7O3/c1-3-34-21-19(20(24)25)31(12-27-21)14-7-8-18(16(23)9-14)35-11-15-13(10-26)5-4-6-17(15)32-22(33)30(2)28-29-32/h4-9,12,20H,3,11H2,1-2H3
AKTYVCZSICNMTM-UHFFFAOYSA-N
CCOC1=C(C(F)F)N(C=N1)C1=CC(F)=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1
C22H18F3N7O3
null
null
2-({4-[5-(difluoromethyl)-4-ethoxy-1H-imidazol-1-yl]-2-fluorophenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C18H26N2/c1-3-4-5-6-16-8-10-17(11-9-16)12-14-18-13-7-15(2)19-20-18/h7,13,16-17H,3-6,8-11H2,1-2H3/t16-,17-
AKUAGCHMWDXYHM-QAQDUYKDSA-N
CCCCC[C@H]1CC[C@@H](CC1)C#CC1=CC=C(C)N=N1
C18H26N2
null
null
3-methyl-6-{2-[(1s,4r)-4-pentylcyclohexyl]ethynyl}pyridazine
null
{"us":1}
null
InChI=1S/C17H19Cl2NO2/c1-20-13-5-6-14(20)10-15(9-13)22-17(21)7-3-11-2-4-12(18)8-16(11)19/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14+,15+
AKUBXLLYDDCFTE-FICVDOATSA-N
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C=CC1=C(Cl)C=C(Cl)C=C1)N2C
C17H19Cl2NO2
[H]C12CCC([H])(CC(C1)OC(=O)C=CC1=C(Cl)C=C(Cl)C=C1)N2C
null
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-(2,4-dichlorophenyl)prop-2-enoate
null
null
null
InChI=1S/C13H17N3O2S.ClH/c1-2-3-8-17-12-13(15-19-14-12)18-11-9-16-6-4-10(11)5-7-16;/h10-11H,4-9H2,1H3;1H
AKUCRQZMVJBACQ-UHFFFAOYSA-N
Cl.CC#CCOC1=NSN=C1OC1CN2CCC1CC2
C13H18ClN3O2S
null
null
3-{[4-(but-2-yn-1-yloxy)-1,2,5-thiadiazol-3-yl]oxy}-1-azabicyclo[2.2.2]octane hydrochloride
null
null
null
InChI=1S/C28H28N2Se/c1-2-22-23-13-15-30-26-20-10-8-18(9-11-20)17-4-6-19(7-5-17)21-12-14-29-25(16-21)24(3-1)27(22)31-28(23)26/h1-3,12-20H,4-11H2/i19D,20D
AKUFTSFBBHADFB-RGOSJCSNSA-N
[2H]C12CCC(CC1)C1CCC([2H])(CC1)C1=C3[Se]C4=C(C=CC=C4C3=CC=N1)C1=NC=CC2=C1
C28H28N2Se
null
null
(5,24-²H₂)-12-selena-7,20-diazaheptacyclo[22.2.2.2²,⁵.1¹⁹,²³.0⁶,¹¹.0¹⁰,¹⁴.0¹³,¹⁸]hentriaconta-6(11),7,9,13(18),14,16,19,21,23(29)-nonaene
null
null
null
InChI=1S/C51H68N12O16/c1-24(2)40(52)49(76)60-35(18-38(66)67)45(72)59-36(19-39(68)69)47(74)63-42(26(5)65)50(77)61-37(22-64)48(75)56-32(15-27-11-7-6-8-12-27)43(70)58-34(17-29-21-53-23-55-29)44(71)57-33(46(73)62-41(25(3)4)51(78)79)16-28-20-54-31-14-10-9-13-30(28)31/h6-14,20-21,23-26,32-37,40-42,54,64-65H,15-19,22,52H2,1-5...
AKUGNJQXYZYUDZ-AEAIPKTFSA-N
CC(C)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(O)=O
C51H68N12O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C18H16N2O2S.ClH/c1-2-17(21)22-15-9-5-12(6-10-15)16-11-23-18(20-16)13-3-7-14(19)8-4-13;/h3-11H,2,19H2,1H3;1H
AKUGRHWJJDEKNA-UHFFFAOYSA-N
Cl.CCC(=O)OC1=CC=C(C=C1)C1=CSC(=N1)C1=CC=C(N)C=C1
C18H17ClN2O2S
null
null
4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]phenyl propanoate hydrochloride
null
null
null
InChI=1S/C16H16N4O4/c1-23-16(22)13-11-19-14(12-3-6-18-7-4-12)20(15(13)21)8-2-9-24-10-5-17/h3-4,6-7,11H,2,8-10H2,1H3
AKUHZOURJQMTNP-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(CCCOCC#N)C1=O)C1=CC=NC=C1
C16H16N4O4
null
null
methyl 1-[3-(cyanomethoxy)propyl]-6-oxo-2-(pyridin-4-yl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C44H73N13O13/c1-7-24(6)36(57-37(63)27(45)18-25-10-12-26(59)13-11-25)42(68)55-29(14-15-32(46)60)38(64)50-19-33(61)52-30(17-22(2)3)39(65)51-20-34(62)53-31(21-58)41(67)54-28(9-8-16-49-44(47)48)40(66)56-35(23(4)5)43(69)70/h10-13,22-24,27-31,35-36,58-59H,7-9,14-21,45H2,1-6H3,(H2,46,60)(H,50,64)(H,51,65)(H,52,61)(H,...
AKUIAGXTQKHQLW-JAWKMUPNSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(O)=O
C44H73N13O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-carbamoylbutanamido]acetamido}-4-methylpentanamido]acetamido}-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C25H18FN5O5S/c1-14-5-3-8-19-22(14)24(32)30(16-6-4-7-17(12-16)35-2)25(27-19)37-13-21-28-29-23(36-21)18-11-15(26)9-10-20(18)31(33)34/h3-12H,13H2,1-2H3
AKUKGSHQVPXQGP-UHFFFAOYSA-N
COC1=CC=CC(=C1)N1C(=O)C2=C(C)C=CC=C2N=C1SCC1=NN=C(O1)C1=C(C=CC(F)=C1)[N](=O)=O
C25H18FN5O5S
COC1=CC=CC(=C1)N1C(=O)C2=C(C)C=CC=C2N=C1SCC1=NN=C(O1)C1=C(C=CC(F)=C1)N(=O)=O
null
2-({[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-3-(3-methoxyphenyl)-5-methyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C18H19N5O6/c24-9-13-14(25)15(26)17(29-13)23-7-11(16(27)19-18(23)28)6-22-8-12(20-21-22)10-4-2-1-3-5-10/h1-5,7-8,13-15,17,24-26H,6,9H2,(H,19,27,28)/t13-,14-,15-,17-/m1/s1
AKUNYIXOHRHTPC-KCYZZUKISA-N
null
C18H19N5O6
null
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C10H21Br/c1-3-4-5-6-7-8-10(2)9-11/h10H,3-9H2,1-2H3/t10-/m0/s1
AKUPYXWXVMAYHE-JTQLQIEISA-N
CCCCCCC[C@H](C)CBr
C10H21Br
CCCCCCCC(C)CBr
(2S)-1-bromo-2-methylnonane
(2S)-1-bromo-2-methylnonane
{"alternativeParents":["CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0001515","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Hydrocarbon derivative","Organobromide","Alkyl halide","Alkyl bromide","Aliphatic acyclic compound"]...
null
null
InChI=1S/C12H13ClN4O3/c13-10-3-1-2-4-11(10)19-8-9(20-12(14)18)7-17-15-5-6-16-17/h1-6,9H,7-8H2,(H2,14,18)
AKUUFQPZYOXQTH-UHFFFAOYSA-N
NC(=O)OC(COC1=C(Cl)C=CC=C1)CN1N=CC=N1
C12H13ClN4O3
C1=CC=C(C(=C1)OCC(CN2N=CC=N2)OC(=O)N)Cl
[1-(2-chlorophenoxy)-3-(triazol-2-yl)propan-2-yl] carbamate
1-(2-chlorophenoxy)-3-(2H-1,2,3-triazol-2-yl)propan-2-yl carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"tw":2,"jp":2,"wo":1,"cn":1,"ep":2,"ca":2,"us":2}
null
InChI=1S/C20H20F2N4O3/c1-13(19(25-29-4)15-9-7-10-16(21)18(15)22)24-23-12-14-8-5-6-11-17(14)26(2)20(27)28-3/h5-12H,1-4H3/b23-12+,24-13+,25-19-
AKUVOAYDMWOHMM-GCWHXOJCSA-N
CO\N=C(\C(\C)=N\N=C\C1=C(C=CC=C1)N(C)C(=O)OC)/C1=C(F)C(F)=CC=C1
C20H20F2N4O3
null
null
methyl N-{2-[(1E)-[(E)-2-[(1E)-1-(2,3-difluorophenyl)-1-(methoxyimino)propan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}-N-methylcarbamate
null
null
null
InChI=1S/C24H22O3/c1-3-16-8-10-20(19-11-9-17-6-4-5-7-18(17)13-19)14-21(16)23-22(25)12-15(2)27-24(23)26/h4-11,13-15,25H,3,12H2,1-2H3
AKVCMBTVDMEWBB-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=C(O)CC(C)OC1=O
C24H22O3
null
null
3-[2-ethyl-5-(naphthalen-2-yl)phenyl]-4-hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-one
null
null
null
InChI=1S/C24H28N6O2/c1-6-17-10-8-13-23(30-24(31)29(5)26-27-30)21(17)15-32-25-22(7-2)19-12-9-11-18-16(3)28(4)14-20(18)19/h6,8-13,16H,1,7,14-15H2,2-5H3
AKVJKGJOBCCDKX-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O)C1=C2CN(C)C(C)C2=CC=C1
C24H28N6O2
null
null
1-{2-[({[1-(1,2-dimethyl-2,3-dihydro-1H-isoindol-4-yl)propylidene]amino}oxy)methyl]-3-ethenylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H18ClN3O2/c1-5-8(3)18-13-11(9(4)17-18)12(15)10(7-16-13)14(19)20-6-2/h7-8H,5-6H2,1-4H3
AKVKKOKERSBPMA-UHFFFAOYSA-N
CCOC(=O)C1=CN=C2N(N=C(C)C2=C1Cl)C(C)CC
C14H18ClN3O2
null
null
ethyl 1-(butan-2-yl)-4-chloro-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
null
null
null
InChI=1S/C13H12INO2/c1-8(2)11-7-12(16)15(13(11)17)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
AKVKTXNEYWSYHB-UHFFFAOYSA-N
CC(C)=C1CC(=O)N(C1=O)C1=CC=C(I)C=C1
C13H12INO2
null
null
1-(4-iodophenyl)-3-(propan-2-ylidene)pyrrolidine-2,5-dione
null
null
null
InChI=1S/C22H19Cl2NO3/c1-2-10-8-16-18-19(22(10)28-16)21(27)17(20(18)26)12-7-11(3-4-14(12)23)13-9-25-6-5-15(13)24/h3-7,9-10,16,18-19,22,26H,2,8H2,1H3
AKVLLZRVNLWNKZ-UHFFFAOYSA-N
CCC1CC2OC1C1C2C(O)=C(C1=O)C1=CC(=CC=C1Cl)C1=CN=CC=C1Cl
C22H19Cl2NO3
null
null
4-[2-chloro-5-(4-chloropyridin-3-yl)phenyl]-9-ethyl-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C20H25N7O4S2/c1-6-29-17(14-11-21-31-18(14)32-5)22-23-19(33-7-2)30-12-15-13(3)9-8-10-16(15)27-20(28)26(4)24-25-27/h8-11H,6-7,12H2,1-5H3
AKVLWSOXIWBTNR-UHFFFAOYSA-N
CCOC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)SCC)C1=C(ON=C1)SC
C20H25N7O4S2
null
null
1-[2-({[({ethoxy[5-(methylsulfanyl)-1,2-oxazol-4-yl]methylidene}amino)imino](ethylsulfanyl)methoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H6O6.2Cu.2H2O/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;;;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);;;2*1H2/q;2*+2;;/p-4
AKVOPVDHFLXKDS-UHFFFAOYSA-J
[OH2][Cu++]1[OH-][Cu++][O-]C(=[O]1)C1=C(C([O-])=O)C(=CC=C1)C([O-])=O
C9H6Cu2O8
null
null
6-(2,3-dicarboxylatophenyl)-4-hydroxy-1λ³,3,5λ³-trioxa-2,4-dicupracyclohex-5-ene-2,2,4,4-tetrakis(ylium)-1-id-3-uide
null
null
null
InChI=1S/C15H7Br2F4N3/c16-7-4-10(20)12(11(21)5-7)14-15(17)22-6-24(14)23-13-8(18)2-1-3-9(13)19/h1-6,23H
AKVOQIAQKKDQRY-UHFFFAOYSA-N
FC1=CC=CC(F)=C1NN1C=NC(Br)=C1C1=C(F)C=C(Br)C=C1F
C15H7Br2F4N3
null
null
4-bromo-5-(4-bromo-2,6-difluorophenyl)-N-(2,6-difluorophenyl)-1H-imidazol-1-amine
null
null
null
InChI=1S/C24H24N8O2S/c1-3-20(33)34-11-7-10-28-23-17(13-25)15(2)21(22(27)29-23)30-31-24-18(14-26)19(32-35-24)12-16-8-5-4-6-9-16/h4-6,8-9H,3,7,10-12H2,1-2H3,(H3,27,28,29)
AKVRSZYBCLNMDU-UHFFFAOYSA-N
CCC(=O)OCCCNC1=NC(N)=C(N=NC2=C(C#N)C(CC3=CC=CC=C3)=NS2)C(C)=C1C#N
C24H24N8O2S
null
null
3-({6-amino-5-[2-(3-benzyl-4-cyano-1,2-thiazol-5-yl)diazen-1-yl]-3-cyano-4-methylpyridin-2-yl}amino)propyl propanoate
null
null
null
InChI=1S/C23H25N3O3/c1-6-15-8-9-17-18(11-15)13(3)10-16(7-2)20(17)21-22(29-14(4)27)19(12-24)25-26(5)23(21)28/h8-9,11,13H,6-7,10H2,1-5H3
AKVYMXDMYMAUQJ-UHFFFAOYSA-N
CCC1=CC=C2C(=C1)C(C)CC(CC)=C2C1=C(OC(C)=O)C(=NN(C)C1=O)C#N
C23H25N3O3
null
null
3-cyano-5-(2,6-diethyl-4-methyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C36H20ClN3S/c37-36-38-29-17-14-21-7-1-2-8-24(21)34(29)35(39-36)22-13-16-26-25-9-3-5-11-30(25)40(31(26)19-22)23-15-18-33-28(20-23)27-10-4-6-12-32(27)41-33/h1-20H
AKVYRCCCUXHVDC-UHFFFAOYSA-N
ClC1=NC2=CC=C3C=CC=CC3=C2C(=N1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C2SC3=CC=CC=C3C2=C1
C36H20ClN3S
null
null
2-{3-chlorobenzo[f]quinazolin-1-yl}-9-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9H-carbazole
null
null
null
InChI=1S/C6H4F2N10O13/c7-5(13(19)20,14(21)22)1-11(17(27)28)3-4(10-31-9-3)12(18(29)30)2-6(8,15(23)24)16(25)26/h1-2H2
AKVZYUXSLVESPX-UHFFFAOYSA-N
FC(CN(C1=NON=C1N(CC(F)([N](=O)=O)[N](=O)=O)[N](=O)=O)[N](=O)=O)([N](=O)=O)[N](=O)=O
C6H4F2N10O13
null
null
N3,N4-bis(2-fluoro-2,2-dinitroethyl)-N3,N4-dinitro-1,2,5-oxadiazole-3,4-diamine
null
null
null
InChI=1S/C25H43ClN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30-21-29(2)25(28-32(33)34)31(22-30)20-23-16-17-24(26)27-19-23/h16-17,19H,3-15,18,20-22H2,1-2H3/b28-25+
AKWCGULUBRXNTN-AZPGRJICSA-N
CCCCCCCCCCCCCCCN1CN(C)\C(=N/[N](=O)=O)N(CC2=CN=C(Cl)C=C2)C1
C25H43ClN6O2
null
null
(2E)-1-[(6-chloropyridin-3-yl)methyl]-3-methyl-N-nitro-5-pentadecyl-1,3,5-triazinan-2-imine
null
null
null
InChI=1S/C14H15IN2O3/c1-3-19-9-11(14(18)20-4-2)12-8-17-7-10(15)5-6-13(17)16-12/h5-9H,3-4H2,1-2H3
AKWDKALPOPGQTE-UHFFFAOYSA-N
CCOC=C(C(=O)OCC)C1=CN2C=C(I)C=CC2=N1
C14H15IN2O3
null
null
ethyl 3-ethoxy-2-{6-iodoimidazo[1,2-a]pyridin-2-yl}prop-2-enoate
null
null
null
InChI=1S/C38H48BrN5O7S2/c1-23(2)29-22-52-36(42-29)28-20-31(26-16-17-30(50-3)33(39)34(26)41-28)51-19-18-27-35(46)43-38(37(47)44-53(48,49)25-13-9-7-10-14-25)21-24(38)12-8-5-4-6-11-15-32(45)40-27/h8,12,16-17,20,22-25,27H,4-7,9-11,13-15,18-19,21H2,1-3H3,(H,40,45)(H,43,46)(H,44,47)/b12-8-/t24-,27+,38-/m1/s1
AKWDXNITMLLSJZ-SCJVHCRLSA-N
[H][C@@]12C[C@]1(NC(=O)[C@H](CCOC1=CC(=NC3=C1C=CC(OC)=C3Br)C1=NC(=CS1)C(C)C)NC(=O)CCCCC\C=C/2)C(=O)N[S](=O)(=O)C1CCCCC1
C38H48BrN5O7S2
null
null
(1R,4S,12Z,14S)-4-[2-({8-bromo-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)ethyl]-N-(cyclohexanesulfonyl)-3,6-dioxo-2,5-diazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
null
null
null
InChI=1S/C18H20ClN7O10/c1-10(22-11(2)27)14(28)34-16(15(29)36-20-3)35-18(30)25-9-33-8-24(17(25)23-26(31)32)7-12-4-5-13(19)21-6-12/h4-6,16,20H,1,7-9H2,2-3H3,(H,22,27)/b23-17+
AKWDXTGAJVCYCS-HAVVHWLPSA-N
CNOC(=O)C(OC(=O)N1COCN(CC2=CN=C(Cl)C=C2)\C1=N/[N](=O)=O)OC(=O)C(=C)NC(C)=O
C18H20ClN7O10
null
null
1-[(4E)-5-[(6-chloropyridin-3-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinane-3-carbonyloxy]-2-[(methylamino)oxy]-2-oxoethyl 2-acetamidoprop-2-enoate
null
null
null
InChI=1S/C28H45NO5/c1-5-33-25(31)23(20-11-7-6-8-12-20)19-28(17-9-10-18-28)26(32)29-22-15-13-21(14-16-22)24(30)34-27(2,3)4/h7,11,20-23H,5-6,8-10,12-19H2,1-4H3,(H,29,32)
AKWGEBMBTUJTMP-UHFFFAOYSA-N
CCOC(=O)C(CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)OC(C)(C)C)C1CCCC=C1
C28H45NO5
null
null
tert-butyl 4-{1-[2-(cyclohex-2-en-1-yl)-3-ethoxy-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylate
null
null
null
InChI=1S/C22H18F3IN4O4/c1-12-5-4-6-16(30-21(31)29(2)27-28-30)14(12)11-33-17-8-7-13(9-15(17)22(23,24)25)20-18(32-3)10-19(26)34-20/h4-10H,11H2,1-3H3
AKWKPCPXSPUQKN-UHFFFAOYSA-N
COC1=C(OC(I)=C1)C1=CC(=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C22H18F3IN4O4
null
null
1-(2-{[4-(5-iodo-3-methoxyfuran-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H26ClNO2S/c1-14(2)24-18-13-23-12-17(22)19(18)21(9-10-26-21)15-7-6-8-16(11-15)25-20(3,4)5/h6-8,11-14H,9-10H2,1-5H3
AKWKQIKQVMRMTB-UHFFFAOYSA-N
CC(C)OC1=CN=CC(Cl)=C1C1(CCS1)C1=CC(OC(C)(C)C)=CC=C1
C21H26ClNO2S
null
null
4-{2-[3-(tert-butoxy)phenyl]thietan-2-yl}-3-chloro-5-(propan-2-yloxy)pyridine
null
null
null
InChI=1S/C37H45BN6O5/c1-36(2)37(3,4)49-38(48-36)24-14-12-23(13-15-24)22-46-35(43(5)6)27(20-39)32(45)29-16-17-30(47-29)34-42-28-21-41-33-26(18-19-40-33)31(28)44(34)25-10-8-7-9-11-25/h12-19,21,25,32,34,42,45H,7-11,22H2,1-6H3,(H,40,41)
AKWMHAQAWDVTFN-UHFFFAOYSA-N
CN(C)C(OCC1=CC=C(C=C1)B1OC(C)(C)C(C)(C)O1)=C(C#N)C(O)C1=CC=C(O1)C1NC2=CNC3=NC=CC3=C2N1C1CCCCC1
C37H45BN6O5
CN(C)C(OCC1=CC=C(C=C1)B1OC(C)(C)C(C)(C)O1)=C(C#N)C(O)C1=CC=C(O1)C1NC2=CNC3=NC=CC3=C2N1C1CCCCC1
null
2-[(5-{3-cyclohexyl-3,5,8,10-tetraazatricyclo[7.3.0.0²,⁶]dodeca-1,6,9,11-tetraen-4-yl}furan-2-yl)(hydroxy)methyl]-3-(dimethylamino)-3-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy}prop-2-enenitrile
null
null
null
InChI=1S/C14H8ClF2N/c15-10-6-7-12-11(8-10)14(16,17)13(18-12)9-4-2-1-3-5-9/h1-8H
AKWNHQWWZRAFOG-UHFFFAOYSA-N
FC1(F)C2=CC(Cl)=CC=C2N=C1C1=CC=CC=C1
C14H8ClF2N
C1=CC=C(C=C1)C2=NC3=C(C2(F)F)C=C(C=C3)Cl
5-chloro-3,3-difluoro-2-phenylindole
5-chloro-3,3-difluoro-2-phenyl-3H-indole
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0001673","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000211","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C25H28F2N10OS/c1-15(23(26)27)37-21(11-30-33-37)25-32-22(13-39-25)31-24(38)17-9-19(36-12-18(29-14-36)16-3-4-16)20(10-28-17)35-7-5-34(2)6-8-35/h9-16,23H,3-8H2,1-2H3,(H,31,38)/t15-/m0/s1
AKWOSFZBWMOAKY-HNNXBMFYSA-N
C[C@@H](C(F)F)N1N=NC=C1C1=NC(NC(=O)C2=NC=C(N3CCN(C)CC3)C(=C2)N2C=NC(=C2)C2CC2)=CS1
C25H28F2N10OS
CC(C(F)F)N1N=NC=C1C1=NC(NC(=O)C2=NC=C(N3CCN(C)CC3)C(=C2)N2C=NC(=C2)C2CC2)=CS1
null
4-(4-cyclopropyl-1H-imidazol-1-yl)-N-(2-{1-[(2S)-1,1-difluoropropan-2-yl]-1H-1,2,3-triazol-5-yl}-1,3-thiazol-4-yl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C32H29ClF2N6O3/c1-6-21(42)39-14-20-31(43)37-27-23-29(25(35)22(24(27)33)18-9-7-8-10-19(18)34)41(28-16(4)11-12-36-26(28)15(2)3)32(44)38-30(23)40(20)13-17(39)5/h6-12,15,17,20H,1,13-14H2,2-5H3,(H,37,43)
AKWPPLNJWBQMTN-UHFFFAOYSA-N
CC1CN2C(CN1C(=O)C=C)C(=O)NC3=C4C2=NC(=O)N(C4=C(C(=C3Cl)C5=CC=CC=C5F)F)C6=C(C=CN=C6C(C)C)C
C32H29ClF2N6O3
CC1CN2C(CN1C(=O)C=C)C(=O)NC3=C4C2=NC(=O)N(C4=C(C(=C3Cl)C5=CC=CC=C5F)F)C6=C(C=CN=C6C(C)C)C
11-chloro-13-fluoro-12-(2-fluorophenyl)-4-methyl-15-(4-methyl-2-propan-2-ylpyridin-3-yl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione
11-chloro-13-fluoro-12-(2-fluorophenyl)-4-methyl-15-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-5-(prop-2-enoyl)-2,5,9,15,17-pentaazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
null
null
null
InChI=1S/C30H29ClFN5O3/c1-35(30(39)40-25-10-8-24(32)9-11-25)27-19-37(18-26(27)20-4-6-23(31)7-5-20)29(38)21-12-15-36(16-13-21)28-22(17-33)3-2-14-34-28/h2-11,14,21,26-27H,12-13,15-16,18-19H2,1H3/t26-,27+/m0/s1
AKWUIERSLKBHHU-RRPNLBNLSA-N
CN([C@@H]1CN(C[C@H]1C1=CC=C(Cl)C=C1)C(=O)C1CCN(CC1)C1=C(C=CC=N1)C#N)C(=O)OC1=CC=C(F)C=C1
C30H29ClFN5O3
CN(C1CN(CC1C1=CC=C(Cl)C=C1)C(=O)C1CCN(CC1)C1=C(C=CC=N1)C#N)C(=O)OC1=CC=C(F)C=C1
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-cyanopyridin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
4-fluorophenyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-cyanopyridin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0003901","CHEMONTID:0003023","CHEMONTID:0003972","CHEMONTID:0004742","CHEMONTID:0000283","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:000...
{"wo":1,"ep":1,"us":3}
null
InChI=1S/C20H25N3O2/c1-14-11-16(13-25-14)20(24)23-10-6-5-9-18(23)19-21-12-17(22-19)15-7-3-2-4-8-15/h2-4,7-8,12,14,16,18H,5-6,9-11,13H2,1H3,(H,21,22)
AKWUUZPXJBEZEK-UHFFFAOYSA-N
CC1CC(CO1)C(=O)N2CCCCC2C3=NC=C(N3)C4=CC=CC=C4
C20H25N3O2
CC1CC(CO1)C(=O)N2CCCCC2C3=NC=C(N3)C4=CC=CC=C4
(5-methyloxolan-3-yl)-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
1-(5-methyloxolane-3-carbonyl)-2-(5-phenyl-1H-imidazol-2-yl)piperidine
null
null
null
InChI=1S/C20H27N5O9S/c1-20(2)16(19(29)30)23-18(35-20)15(17(28)21-9-5-3-4-6-14(26)27)22-12-8-7-11(24(31)32)10-13(12)25(33)34/h7-8,10,15-16,18,22-23H,3-6,9H2,1-2H3,(H,21,28)(H,26,27)(H,29,30)
AKWVJFWEXPRWIG-UHFFFAOYSA-N
CC1(C)SC(NC1C(O)=O)C(NC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O)C(=O)NCCCCCC(O)=O
C20H27N5O9S
null
null
2-{[(5-carboxypentyl)carbamoyl][(2,4-dinitrophenyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
null
null
null
InChI=1S/C21H17BrN2O3/c1-6-14-7-8-15-11(2)9-17(22)18(16(15)10-14)19-20(27-13(4)25)12(3)23-24(5)21(19)26/h1,7-10H,2-5H3
AKWXTYPOXSEYNM-UHFFFAOYSA-N
CN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C(Br)C=C(C)C2=C1C=C(C=C2)C#C
C21H17BrN2O3
CN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C(Br)C=C(C)C2=C1C=C(C=C2)C#C
null
5-(2-bromo-7-ethynyl-4-methylnaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C21H21BrN2O3/c1-12-18(27-20(26)21(2,3)4)17(19(25)24(5)23-12)16-14-9-7-6-8-13(14)10-11-15(16)22/h6-11H,1-5H3
AKWYKDHKYBROQK-UHFFFAOYSA-N
CN1N=C(C)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(Br)C=CC2=C1C=CC=C2
C21H21BrN2O3
null
null
5-(2-bromonaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C20H25N3O3/c1-12(2)8-22-9-13-4-5-14-10-23(18(25)17(14)15(13)11-22)20(3)7-6-16(24)21-19(20)26/h4-5,12H,6-11H2,1-3H3,(H,21,24,26)
AKWYMRBGFIDKPB-UHFFFAOYSA-N
CC(C)CN1CC2=C(C1)C1=C(CN(C1=O)C1(C)CCC(=O)NC1=O)C=C2
C20H25N3O3
null
null
3-methyl-3-[7-(2-methylpropyl)-1-oxo-1H,2H,3H,6H,7H,8H-pyrrolo[3,4-e]isoindol-2-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C28H30N2O4/c1-18-21(9-7-19-6-5-13-29-25(18)19)20-8-10-24-22(16-20)23(31)17-28(33-24)11-14-30(15-12-28)26(32)34-27(2,3)4/h5-10,13,16H,11-12,14-15,17H2,1-4H3
AKXBNIFGPWEXNS-UHFFFAOYSA-N
CC1=C(C=CC2=C1N=CC=C2)C3=CC4=C(C=C3)OC5(CCN(CC5)C(=O)OC(C)(C)C)CC4=O
C28H30N2O4
CC1=C(C=CC2=C1N=CC=C2)C3=CC4=C(C=C3)OC5(CCN(CC5)C(=O)OC(C)(C)C)CC4=O
tert-butyl 6-(8-methylquinolin-7-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
tert-butyl 6-(8-methylquinolin-7-yl)-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
null
null
null
InChI=1S/C21H17Cl2FN2O3/c1-28-12-21(27)29-7-6-16(14-2-4-18(22)19(23)9-14)17(11-26)13-3-5-20(24)15(8-13)10-25/h2-5,8-9,16-17H,6-7,12H2,1H3/t16-,17-/m0/s1
AKXIBKVQLDXSBO-RXQGYGPJSA-N
COCC(=O)OCC[C@H]([C@@H](C#N)C1=CC(C#N)=C(F)C=C1)C1=CC(Cl)=C(Cl)C=C1
C21H17Cl2FN2O3
null
null
(3R,4R)-4-cyano-4-(3-cyano-4-fluorophenyl)-3-(3,4-dichlorophenyl)butyl 2-methoxyacetate
null
null
null
InChI=1S/C108H164N26O36/c1-12-53(6)83(130-89(151)66(110)39-60-25-31-63(143)32-26-60)103(165)127-76(49-138)98(160)126-75(48-137)97(159)124-73(46-135)91(153)115-45-80(147)118-74(47-136)99(161)134-87(58(11)142)106(168)131-84(54(7)13-2)102(164)123-70(42-62-29-35-65(145)36-30-62)94(156)122-69(41-61-27-33-64(144)34-28-61)93(...
AKXJKPLGKNAVHQ-SLJIIHQXSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)...
C108H164N26O36
null
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S,2R)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carba...
null
null
null
InChI=1S/C11H10O4/c1-7(12)15-8-2-3-9-10(13)4-5-14-11(9)6-8/h2-3,6H,4-5H2,1H3
AKXKCAMDWIKALN-UHFFFAOYSA-N
CC(=O)OC1=CC=C2C(=O)CCOC2=C1
C11H10O4
CC(=O)OC1=CC2=C(C=C1)C(=O)CCO2
(4-oxo-2,3-dihydrochromen-7-yl) acetate
4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl acetate
{"alternativeparents":["CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000123","directparent":"CHEMONTID:0000144","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C20H22N2O3/c1-5-25-20(24)19-14(3)22(17-9-7-6-8-16(17)19)13(2)15-10-11-21(4)18(23)12-15/h6-13H,5H2,1-4H3
AKXKUFYWOFHVRD-UHFFFAOYSA-N
CCOC(=O)C1=C(C)N(C(C)C2=CC(=O)N(C)C=C2)C2=CC=CC=C12
C20H22N2O3
CCOC(=O)C1=C(N(C2=CC=CC=C21)C(C)C3=CC(=O)N(C=C3)C)C
ethyl 2-methyl-1-[1-(1-methyl-2-oxopyridin-4-yl)ethyl]indole-3-carboxylate
ethyl 2-methyl-1-[1-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)ethyl]-1H-indole-3-carboxylate
null
{"jp":2,"us":3}
null
InChI=1S/C11H3NS2.6CH3.2Sn/c12-6-9-8-2-4-13-10(8)5-7-1-3-14-11(7)9;;;;;;;;/h1-2,5H;6*1H3;;
AKXMJKLZALLHJI-UHFFFAOYSA-N
C[Sn](C)(C)C1=CC2=C(C#N)C3=C(C=C(S3)[Sn](C)(C)C)C=C2S1
C17H21NS2Sn2
null
null
5,11-bis(trimethylstannyl)-4,10-dithiatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),5,8,11-pentaene-2-carbonitrile
null
null
null
InChI=1S/C63H45N/c1-61(2)54-30-13-11-27-50(54)52-38-37-49(41-59(52)61)64(48-36-35-42-19-9-10-20-43(42)39-48)47-26-17-25-46(40-47)62(44-21-5-3-6-22-44)56-32-15-16-33-57(56)63(45-23-7-4-8-24-45)55-31-14-12-28-51(55)53-29-18-34-58(62)60(53)63/h3-41H,1-2H3
AKXNSQHQSXFHAV-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC5=CC=CC=C5C=C4)C6=CC=CC(=C6)C7(C8=CC=CC=C8C9(C1=CC=CC=C1C1=C9C7=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C
C63H45N
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC5=CC=CC=C5C=C4)C6=CC=CC(=C6)C7(C8=CC=CC=C8C9(C1=CC=CC=C1C1=C9C7=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C
N-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
N-(3-{8,12b-diphenyl-8H,12bH-benzo[a]fluoranthen-8-yl}phenyl)-9,9-dimethyl-N-(naphthalen-2-yl)-9H-fluoren-2-amine
null
null
null
InChI=1S/C23H23Cl2N7O3/c24-16-5-3-14(12-28-21(33)11-26)17(9-16)32-18(10-19(25)30-32)22(34)29-20-6-4-15(13-27-20)23(35)31-7-1-2-8-31/h3-6,9-10,13H,1-2,7-8,11-12,26H2,(H,28,33)(H,27,29,34)
AKXNZLXPJSOYOY-UHFFFAOYSA-N
NCC(=O)NCC1=C(C=C(Cl)C=C1)N1N=C(Cl)C=C1C(=O)NC1=CC=C(C=N1)C(=O)N1CCCC1
C23H23Cl2N7O3
null
null
1-{2-[(2-aminoacetamido)methyl]-5-chlorophenyl}-3-chloro-N-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazole-5-carboxamide
null
null
null