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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C19H15N9O/c1-12-16(11-27(2)25-12)19(29)23-5-3-14-7-13(8-20)18(17(10-22)24-14)28-6-4-15(9-21)26-28/h4,6-7,11H,3,5H2,1-2H3,(H,23,29)
BPWNOSFKHBGADJ-UHFFFAOYSA-N
CN1C=C(C(=O)NCCC2=NC(C#N)=C(N3C=CC(=N3)C#N)C(=C2)C#N)C(C)=N1
C19H15N9O
null
null
N-{2-[4,6-dicyano-5-(3-cyano-1H-pyrazol-1-yl)pyridin-2-yl]ethyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C18H14F2N2O3/c1-2-3-4-5-24-15-8-14(23)13-6-11(19)7-16(17(13)15)25-18-21-9-12(20)10-22-18/h6-7,9-10,15H,4-5,8H2,1H3
BPWUQOSUXDLCQG-UHFFFAOYSA-N
CC#CCCOC1CC(=O)C2=CC(F)=CC(OC3=NC=C(F)C=N3)=C12
C18H14F2N2O3
null
null
6-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-3-(pent-3-yn-1-yloxy)-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C19H30N4O7/c1-12(2)17(18(26)30-19(4,5)6)21-14(24)7-8-16(25)29-10-9-22-13(3)20-11-15(22)23(27)28/h11-12,17H,7-10H2,1-6H3,(H,21,24)/t17-/m0/s1
BPWVWGQQMBBPFD-KRWDZBQOSA-N
CC(C)[C@H](NC(=O)CCC(=O)OCCN1C(C)=NC=C1[N](=O)=O)C(=O)OC(C)(C)C
C19H30N4O7
CC(C)C(NC(=O)CCC(=O)OCCN1C(C)=NC=C1N(=O)=O)C(=O)OC(C)(C)C
null
tert-butyl (2S)-3-methyl-2-{4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-4-oxobutanamido}butanoate
null
null
null
InChI=1S/C16H22O/c1-6-10-9-11(7-2)14-13(10)12(8-3)16(4,5)15(14)17/h6-8,10-14H,1-3,9H2,4-5H3/t10-,11+,12+,13+,14+/m1/s1
BPWWFMSUVFUMAJ-QMVSFRDZSA-N
[H][C@@]12[C@@H](C[C@H](C=C)[C@]1([H])C(=O)C(C)(C)[C@H]2C=C)C=C
C16H22O
null
null
(3S,3aS,4S,6R,6aS)-3,4,6-triethenyl-2,2-dimethyl-octahydropentalen-1-one
null
null
null
InChI=1S/C16H18BNO2/c1-2-6-14(7-3-1)15-8-4-5-9-16(15)17-19-12-10-18-11-13-20-17/h1-9,18H,10-13H2
BPWXNAFULXQYBU-UHFFFAOYSA-N
C1COB(OCCN1)C1=C(C=CC=C1)C1=CC=CC=C1
C16H18BNO2
null
null
2-{[1,1'-biphenyl]-2-yl}-1,3,6,2-dioxazaborocane
null
null
null
InChI=1S/C14H26N2O3/c1-10(15-8-12-4-6-19-7-5-12)13(17)14(18)16-9-11-2-3-11/h10-13,15,17H,2-9H2,1H3,(H,16,18)
BPXHNEQUHUVWGH-UHFFFAOYSA-N
CC(C(C(=O)NCC1CC1)O)NCC2CCOCC2
C14H26N2O3
CC(C(C(=O)NCC1CC1)O)NCC2CCOCC2
N-(cyclopropylmethyl)-2-hydroxy-3-(oxan-4-ylmethylamino)butanamide
N-(cyclopropylmethyl)-2-hydroxy-3-{[(oxan-4-yl)methyl]amino}butanamide
null
null
null
InChI=1S/C32H26O8/c33-31(21-11-15-25(16-12-21)37-23-7-3-1-4-8-23)39-27-19-35-30-28(20-36-29(27)30)40-32(34)22-13-17-26(18-14-22)38-24-9-5-2-6-10-24/h1-18,27-30H,19-20H2/t27-,28+,29-,30-/m0/s1
BPXLDMZYBMVZRU-XJYHXZFBSA-N
[H][C@@]12OC[C@H](OC(=O)C3=CC=C(OC4=CC=CC=C4)C=C3)[C@]1([H])OC[C@H]2OC(=O)C1=CC=C(OC2=CC=CC=C2)C=C1
C32H26O8
C1C(C2C(O1)C(CO2)OC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)OC6=CC=CC=C6
[(3S,3aS,6R,6aS)-6-(4-phenoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenoxybenzoate
(3S,3aS,6R,6aS)-6-(4-phenoxybenzoyloxy)-hexahydrofuro[3,2-b]furan-3-yl 4-phenoxybenzoate
null
{"us":2}
null
InChI=1S/C15H14N2O3S/c1-10(2)5-6-19-15(18)14-17-11(9-20-14)7-12-3-4-13(8-16)21-12/h3-5,9H,6-7H2,1-2H3
BPXOIXMOQVZRNE-UHFFFAOYSA-N
CC(C)=CCOC(=O)C1=NC(CC2=CC=C(S2)C#N)=CO1
C15H14N2O3S
null
null
3-methylbut-2-en-1-yl 4-[(5-cyanothiophen-2-yl)methyl]-1,3-oxazole-2-carboxylate
null
null
null
InChI=1S/C19H17F3N4O4/c1-12-8-24-17(25-9-12)30-14-5-3-4-13-10-28-16(27)18(11-23,15(13)14)26(2)29-7-6-19(20,21)22/h3-5,8-9H,6-7,10H2,1-2H3
BPXPIPZIRJGKER-UHFFFAOYSA-N
CN(OCCC(F)(F)F)C1(C#N)C(=O)OCC2=CC=CC(OC3=NC=C(C)C=N3)=C12
C19H17F3N4O4
null
null
4-[methyl(3,3,3-trifluoropropoxy)amino]-5-[(5-methylpyrimidin-2-yl)oxy]-3-oxo-3,4-dihydro-1H-2-benzopyran-4-carbonitrile
null
null
null
InChI=1S/2C16H9F5O5.2C12H11N.Ca/c2*17-9-1-2-12(18)11(6-9)7-3-8(13(14(22)23)15(24)25)5-10(4-7)26-16(19,20)21;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*1-6,13H,(H,22,23)(H,24,25);2*1-10,13H;
BPXRPGBXYZRODB-UHFFFAOYSA-N
N(C1=CC=CC=C1)C1=CC=CC=C1.N(C1=CC=CC=C1)C1=CC=CC=C1.OC(=O)C(C(O)=O)C1=CC(OC(F)(F)F)=CC(=C1)C1=C(F)C=CC(F)=C1.OC(=O)C(C(O)=O)C1=CC(OC(F)(F)F)=CC(=C1)C1=C(F)C=CC(F)=C1.[Ca]
C56H40CaF10N2O10
null
null
bis(2-[2',5'-difluoro-5-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]propanedioic acid) bis(N-phenylaniline) calcium
null
null
null
InChI=1S/C16H17N5O3/c22-16(14-7-8-17-18-11-14)20(19-9-1-2-10-19)12-13-3-5-15(6-4-13)21(23)24/h3-8,11H,1-2,9-10,12H2
BPXUDLDZCIVGAD-UHFFFAOYSA-N
O=C(N(CC1=CC=C(C=C1)[N](=O)=O)N1CCCC1)C1=CN=NC=C1
C16H17N5O3
null
null
N-[(4-nitrophenyl)methyl]-N-(pyrrolidin-1-yl)pyridazine-4-carboxamide
null
null
null
InChI=1S/C49H34/c1-49(2)42-27-15-14-26-41(42)47-44(32-17-4-3-5-18-32)37-22-10-13-25-40(37)46(48(47)49)45-38-23-11-8-20-35(38)43(36-21-9-12-24-39(36)45)34-29-28-31-16-6-7-19-33(31)30-34/h3-30H,1-2H3/i1D3,2D3
BPXUEQXOPJVVQP-WFGJKAKNSA-N
[2H]C([2H])([2H])C1(C2=CC=CC=C2C2=C(C3=CC=CC=C3)C3=CC=CC=C3C(=C12)C1=C2C=CC=CC2=C(C2=CC3=C(C=CC=C3)C=C2)C2=C1C=CC=C2)C([2H])([2H])[2H]
C49H34
null
null
9-[11,11-di(²H₃)methyl-5-phenyl-11H-benzo[b]fluoren-10-yl]-10-(naphthalen-2-yl)anthracene
null
null
null
InChI=1S/C21H17Cl2NO3/c1-3-14-8-18(22)16(15-6-4-5-13(7-15)10-24)9-17(14)21(23)19(25)11-27-12(2)20(21)26/h4-9,12H,3,11H2,1-2H3
BPYAWYOSPZEHDH-UHFFFAOYSA-N
CCC1=C(C=C(C(Cl)=C1)C1=CC(=CC=C1)C#N)C1(Cl)C(=O)COC(C)C1=O
C21H17Cl2NO3
null
null
2'-chloro-5'-(4-chloro-2-methyl-3,5-dioxooxan-4-yl)-4'-ethyl-[1,1'-biphenyl]-3-carbonitrile
null
null
null
InChI=1S/C30H34F2N2O5/c1-29(2,3)23-22(26(35)20-15-19(31)9-10-21(20)32)24(18-7-5-4-6-8-18)34(25(23)27(36)37)28(38)33-13-11-30(12-14-33)16-39-17-30/h4-10,15,22-25H,11-14,16-17H2,1-3H3,(H,36,37)/t22-,23-,24-,25-/m1/s1
BPYDKCUDWSUEPK-KEUVEKLNSA-N
CC(C)(C)[C@@H]1[C@H]([C@H](N([C@H]1C(O)=O)C(=O)N1CCC2(COC2)CC1)C1=CC=CC=C1)C(=O)C1=C(F)C=CC(F)=C1
C30H34F2N2O5
null
null
(2R,3S,4R,5S)-3-tert-butyl-4-(2,5-difluorobenzoyl)-1-{2-oxa-7-azaspiro[3.5]nonane-7-carbonyl}-5-phenylpyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C17H11Br2Cl2N7O2/c1-26-17(29)27(25-24-26)13-4-2-3-10(18)9(13)8-30-15-6-11(20)14(5-12(15)21)28-22-7-16(19)23-28/h2-7H,8H2,1H3
BPYGWPLPJIWACP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(N3N=CC(Br)=N3)C(Cl)=C2)C(Br)=CC=C1
C17H11Br2Cl2N7O2
null
null
1-(3-bromo-2-{[4-(4-bromo-2H-1,2,3-triazol-2-yl)-2,5-dichlorophenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H28NO4P/c1-6-19-21(5,18)12-9-15(10-12)7-11(8-15)16-13(17)20-14(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,17)
BPYIWKWWKUUTQT-UHFFFAOYSA-N
CCO[P](C)(=O)C1CC2(CC(C2)NC(=O)OC(C)(C)C)C1
C15H28NO4P
null
null
tert-butyl N-{6-[ethoxy(methyl)phosphoryl]spiro[3.3]heptan-2-yl}carbamate
null
null
null
InChI=1S/C11H8F2N2O4S/c1-6-5-9(14-19-6)11(16)15-20(17,18)10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,15,16)
BPYMLRSZERQWIZ-UHFFFAOYSA-N
CC1=CC(=NO1)C(=O)N[S](=O)(=O)C1=C(F)C=CC=C1F
C11H8F2N2O4S
null
null
N-(2,6-difluorobenzenesulfonyl)-5-methyl-1,2-oxazole-3-carboxamide
null
null
null
InChI=1S/C23H28N4O6/c1-23(2)31-21-20-19(30-22(21)32-23)18-11-16(25-33-18)15-7-3-4-8-17(15)28-10-6-5-9-27-14(13-29-20)12-24-26-27/h3-4,7-8,12,18-22H,5-6,9-11,13H2,1-2H3/t18?,19-,20-,21-,22-/m1/s1
BPYMLZHSDUUSPV-SYYFSKBJSA-N
[H]C12CC(=NO1)C1=CC=CC=C1OCCCCN1N=NC=C1CO[C@]1([H])[C@]2([H])O[C@]2([H])OC(C)(C)O[C@]12[H]
C23H28N4O6
null
null
(2S,4R,8R,9R)-6,6-dimethyl-3,5,7,10,21,30-hexaoxa-14,15,16,29-tetraazahexacyclo[26.2.1.0²,⁹.0⁴,⁸.0¹²,¹⁶.0²²,²⁷]hentriaconta-12,14,22,24,26,28-hexaene
null
null
null
InChI=1S/C34H33FO6/c1-21(2)32(36)39-19-25(20-40-33(37)22(3)4)17-24-7-9-26(10-8-24)28-13-16-30(31(35)18-28)27-11-14-29(15-12-27)41-34(38)23(5)6/h7-16,18,25H,1,3,5,17,19-20H2,2,4,6H3
BPYNIDATMGJKLL-UHFFFAOYSA-N
CC(=C)C(=O)OCC(CC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=C(C=C3)OC(=O)C(=C)C)F)COC(=O)C(=C)C
C34H33FO6
CC(=C)C(=O)OCC(CC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=C(C=C3)OC(=O)C(=C)C)F)COC(=O)C(=C)C
[2-[[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
2-[(4-{2-fluoro-4'-[(2-methylprop-2-enoyl)oxy]-[1,1'-biphenyl]-4-yl}phenyl)methyl]-3-[(2-methylprop-2-enoyl)oxy]propyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C13H20O4/c1-9(14-2)6-10-7-11(15-3)13(17-5)12(8-10)16-4/h7-9H,6H2,1-5H3
BPYSJDOGLJIAGX-UHFFFAOYSA-N
COC(C)CC1=CC(OC)=C(OC)C(OC)=C1
C13H20O4
null
null
1,2,3-trimethoxy-5-(2-methoxypropyl)benzene
null
null
null
InChI=1S/C17H14F7N5O3S2/c1-3-34(30,31)14-10(4-13(33-14)29-8-27-9(2)28-29)11-5-26-12(6-25-11)32-7-15(18,19)16(20,21)17(22,23)24/h4-6,8H,3,7H2,1-2H3
BPYVPDUESLMWPZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(S1)N1C=NC(C)=N1)C1=NC=C(OCC(F)(F)C(F)(F)C(F)(F)F)N=C1
C17H14F7N5O3S2
null
null
2-[2-(ethanesulfonyl)-5-(3-methyl-1H-1,2,4-triazol-1-yl)thiophen-3-yl]-5-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazine
null
null
null
InChI=1S/C20H19FN6O/c21-16-11-27(13-3-1-12(9-22)2-4-13)8-6-17(16)26-18-14-5-7-24-20(14)25-10-15(18)19(23)28/h1-5,7,10,16-17H,6,8,11H2,(H2,23,28)(H2,24,25,26)/t16-,17+/m0/s1
BPYWQJACIIZHAQ-LQKAMQBPSA-N
NC(=O)C1=CN=C2NC=CC2=C1N[C@@H]1CCN(C[C@@H]1F)C1=CC=C(C=C1)C#N
C20H19FN6O
null
null
4-{[(3S,4R)-1-(4-cyanophenyl)-3-fluoropiperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
null
null
null
InChI=1S/C27H27N5O2S/c1-4-17-6-5-7-23(32-27(33)31(3)29-30-32)22(17)15-34-24-13-12-20(14-21(24)18-8-9-18)26-25(19-10-11-19)28-16(2)35-26/h4-7,12-14,18-19H,1,8-11,15H2,2-3H3
BPYYWLHOSUWUOF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(N=C(C)S2)C2CC2)C2CC2)C(C=C)=CC=C1
C27H27N5O2S
null
null
1-(2-{[2-cyclopropyl-4-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H23ClN4S/c1-5-21-14(16(2,3)4)19-20-15(21)22-10-6-7-13-9-8-12(17)11-18-13/h8-9,11H,5-7,10H2,1-4H3
BPZCORSNZYAXEH-UHFFFAOYSA-N
CCN1C(SCCCC2=CC=C(Cl)C=N2)=NN=C1C(C)(C)C
C16H23ClN4S
null
null
2-{3-[(5-tert-butyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propyl}-5-chloropyridine
null
null
null
InChI=1S/C43H28N2/c1-2-14-31(15-3-1)41(42-35-17-7-4-12-29(35)22-23-30-13-5-8-18-36(30)42)32-24-26-34(27-25-32)45-40-21-11-9-19-37(40)38-28-33-16-6-10-20-39(33)44-43(38)45/h1-28H
BPZFOTNUOOTFMT-UHFFFAOYSA-N
C1=CC=C(C=C1)C(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC3=CC=CC=C3N=C12)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
C43H28N2
null
null
6-{4-[phenyl({tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene})methyl]phenyl}-6H-indolo[2,3-b]quinoline
null
null
null
InChI=1S/C15H13BrF2N6O/c1-8(2)10-3-4-11(14(22-10)24-21-7-12(16)23-24)25-15-19-5-9(6-20-15)13(17)18/h3-8,13H,1-2H3
BPZINPNVGRSPNF-UHFFFAOYSA-N
CC(C)C1=NC(N2N=CC(Br)=N2)=C(OC2=NC=C(C=N2)C(F)F)C=C1
C15H13BrF2N6O
null
null
2-{[2-(4-bromo-2H-1,2,3-triazol-2-yl)-6-(propan-2-yl)pyridin-3-yl]oxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C49H33N3/c1-3-15-34(16-4-1)39-29-40(49-50-45-24-12-10-23-44(45)48-33-38-21-9-13-25-46(38)52(48)49)32-42(31-39)51(41-28-27-35-17-7-8-20-37(35)30-41)47-26-14-11-22-43(47)36-18-5-2-6-19-36/h1-33H
BPZKHAGTOCUICC-UHFFFAOYSA-N
C1=C2N(C3=CC=CC=C13)C(=NC1=CC=CC=C21)C1=CC(=CC(=C1)C1=CC=CC=C1)N(C1=CC2=C(C=CC=C2)C=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C49H33N3
null
null
N-{[1,1'-biphenyl]-2-yl}-5-{indolo[1,2-c]quinazolin-6-yl}-N-(naphthalen-2-yl)-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C19H16Cl2F5NO3S/c1-3-31(28,29)14-9-27-8-10(2)15(14)17(4-5-30-17)16-12(20)6-11(7-13(16)21)18(22,23)19(24,25)26/h6-9H,3-5H2,1-2H3
BPZNNQGHVFNBPR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN=CC(C)=C1C1(CCO1)C1=C(Cl)C=C(C=C1Cl)C(F)(F)C(F)(F)F
C19H16Cl2F5NO3S
null
null
4-{2-[2,6-dichloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxetan-2-yl}-3-(ethanesulfonyl)-5-methylpyridine
null
null
null
InChI=1S/C11H15N3O5/c1-7-6-8(19-11(16)17-3)14(10(15)13(7)2)9-12-4-5-18-9/h4-5,7-8H,6H2,1-3H3
BPZXGICSIGPWTA-UHFFFAOYSA-N
COC(=O)OC1CC(C)N(C)C(=O)N1C1=NC=CO1
C11H15N3O5
null
null
1,6-dimethyl-3-(1,3-oxazol-2-yl)-2-oxo-1,3-diazinan-4-yl methyl carbonate
null
null
null
InChI=1S/C39H24N2OS/c42-37-27-14-4-5-15-29(27)39(31-16-6-10-20-35(31)43-36-21-11-7-17-32(36)39)30-23-22-25(24-28(30)37)38-40-33-18-8-9-19-34(33)41(38)26-12-2-1-3-13-26/h1-24H
BPZXSJAXSRVJRQ-UHFFFAOYSA-N
O=C1C2=CC=CC=C2C2(C3=CC=CC=C3SC3=CC=CC=C23)C2=CC=C(C=C12)C1=NC2=CC=CC=C2N1C1=CC=CC=C1
C39H24N2OS
null
null
3-(1-phenyl-1H-1,3-benzodiazol-2-yl)-10H-spiro[anthracene-9,9'-thioxanthen]-10-one
null
null
null
InChI=1S/C46H87N13O10S2/c1-23(2)18-30(39(62)52-29(15-13-17-51-46(49)50)37(60)54-31(19-24(3)4)40(63)56-32(45(68)69)20-25(5)6)55-42(65)34(22-71)58-44(67)36(27(9)10)59-38(61)28(14-11-12-16-47)53-41(64)33(21-70)57-43(66)35(48)26(7)8/h23-36,70-71H,11-22,47-48H2,1-10H3,(H,52,62)(H,53,64)(H,54,60)(H,55,65)(H,56,63)(H,57,66)(H...
BPZYKQVWCPDXIA-VXJRNSOOSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](N)C(C)C)C(C)C)C(O)=O
C46H87N13O10S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-amino-3-methylbutanamido]-3-sulfanylpropanamido]hexanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C11H9BrN2O/c12-9-1-3-10(4-2-9)14-6-5-8(7-13)11(14)15/h1-4,8H,5-6H2
BQAHGCCNBQORML-UHFFFAOYSA-N
BrC1=CC=C(C=C1)N1CCC(C#N)C1=O
C11H9BrN2O
C1CN(C(=O)C1C#N)C2=CC=C(C=C2)Br
1-(4-bromophenyl)-2-oxopyrrolidine-3-carbonitrile
1-(4-bromophenyl)-2-oxopyrrolidine-3-carbonitrile
{"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0003031","CHEMONTID:0001029","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002336","intermediateNodes":[...
null
null
InChI=1S/C22H16F4N8O3S/c1-32-21(35)34(31-30-32)17-4-2-3-14(12-5-6-12)15(17)11-37-20-16(23)10-33(29-20)19-13(7-27)8-28-9-18(19)38(36)22(24,25)26/h2-4,8-10,12H,5-6,11H2,1H3
BQARBXILQOIOPY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2F)C2=C(C=NC=C2[S](=O)C(F)(F)F)C#N)C(=CC=C1)C1CC1
C22H16F4N8O3S
null
null
4-(3-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-fluoro-1H-pyrazol-1-yl)-5-trifluoromethanesulfinylpyridine-3-carbonitrile
null
null
null
InChI=1S/C14H15BrF6O4S2/c1-11(2,8-6-9(26-7-8)14(19,20)21)13(15,10(22)25-3)27(23,24)5-4-12(16,17)18/h6-7H,4-5H2,1-3H3
BQASUNYACHQBSN-UHFFFAOYSA-N
COC(=O)C(Br)(C(C)(C)C1=CSC(=C1)C(F)(F)F)[S](=O)(=O)CCC(F)(F)F
C14H15BrF6O4S2
null
null
methyl 2-bromo-3-methyl-3-[5-(trifluoromethyl)thiophen-3-yl]-2-(3,3,3-trifluoropropanesulfonyl)butanoate
null
null
null
InChI=1S/C19H15Cl2NO2S2/c1-2-24-16(23)11-25-19-22-17(12-3-7-14(20)8-4-12)18(26-19)13-5-9-15(21)10-6-13/h3-10H,2,11H2,1H3
BQAULBFWVKICAH-UHFFFAOYSA-N
CCOC(=O)CSC1=NC(=C(S1)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
C19H15Cl2NO2S2
null
null
ethyl 2-{[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl}acetate
null
null
null
InChI=1S/C20H21FN4O3/c1-11(2)8-17-22-9-13(18(26)14-10-23-24(4)19(14)27)20(28)25(17)16-7-5-6-15(21)12(16)3/h5-7,9-11,27H,8H2,1-4H3
BQAUQURFPKZWBT-UHFFFAOYSA-N
CC(C)CC1=NC=C(C(=O)C2=C(O)N(C)N=C2)C(=O)N1C1=C(C)C(F)=CC=C1
C20H21FN4O3
null
null
3-(3-fluoro-2-methylphenyl)-5-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H20F6N6O3/c1-11-9-13(34-19(21(26)27)18(20(24)25)12(2)30-34)7-8-16(11)37-10-14-15(35-23(36)33(3)31-32-35)5-4-6-17(14)38-22(28)29/h4-9,20-22H,10H2,1-3H3
BQAUYXRPTPUTCZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)N2N=C(C)C(C(F)F)=C2C(F)F)C(OC(F)F)=CC=C1
C23H20F6N6O3
null
null
1-[2-({4-[4,5-bis(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]-2-methylphenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/Cd.H2O/h;1H2/q+1;/p-1
BQAWRJPHQMMOHQ-UHFFFAOYSA-M
O[Cd] |^1:1|
CdHO
null
null
cadmiumol
null
{"us":1,"wo":1}
null
InChI=1S/C34H39F3N8/c1-42-19-12-29(13-20-42)44-21-14-30(15-22-44)45(24-25-3-8-32(40-23-25)43(2)28-9-16-38-17-10-28)33-39-18-11-31(41-33)26-4-6-27(7-5-26)34(35,36)37/h3-11,16-18,23,29-30H,12-15,19-22,24H2,1-2H3
BQAWWVIJKMCTGK-UHFFFAOYSA-N
CN1CCC(CC1)N2CCC(CC2)N(CC3=CN=C(C=C3)N(C)C4=CC=NC=C4)C5=NC=CC(=N5)C6=CC=C(C=C6)C(F)(F)F
C34H39F3N8
CN1CCC(CC1)N2CCC(CC2)N(CC3=CN=C(C=C3)N(C)C4=CC=NC=C4)C5=NC=CC(=N5)C6=CC=C(C=C6)C(F)(F)F
N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[methyl(pyridin-4-yl)amino]-3-pyridinyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
1'-methyl-N-({6-[methyl(pyridin-4-yl)amino]pyridin-3-yl}methyl)-N-{4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl}-[1,4'-bipiperidin]-4-amine
null
{"wo":1}
null
InChI=1S/C18H14BrCl3N2S/c1-24-16(17(25-2)10-6-8-11(19)9-7-10)15(18(22)23-24)14-12(20)4-3-5-13(14)21/h3-9,17H,1-2H3
BQBDOVFEHBIVBI-UHFFFAOYSA-N
CSC(C1=C(C(Cl)=NN1C)C1=C(Cl)C=CC=C1Cl)C1=CC=C(Br)C=C1
C18H14BrCl3N2S
null
null
5-[(4-bromophenyl)(methylsulfanyl)methyl]-3-chloro-4-(2,6-dichlorophenyl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C15H20O6/c1-14(2)13(16)19-12-10-8(7-18-15(3,4)21-10)6-9(17-5)11(12)20-14/h6,13,16H,7H2,1-5H3
BQBFSZDUNVDDRB-UHFFFAOYSA-N
CC1(C(OC2=C3C(=CC(=C2O1)OC)COC(O3)(C)C)O)C
C15H20O6
CC1(C(OC2=C3C(=CC(=C2O1)OC)COC(O3)(C)C)O)C
6-methoxy-2,2,8,8-tetramethyl-4,9-dihydro-[1,3]dioxino[5,4-h][1,4]benzodioxin-9-ol
9-methoxy-4,4,12,12-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-13-ol
{"alternativeParents":["CHEMONTID:0002701","CHEMONTID:0000138","CHEMONTID:0004472","CHEMONTID:0000128","CHEMONTID:0001386","CHEMONTID:0001092","CHEMONTID:0004140","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002702","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C10H14N6S2/c11-9-15-13-7(17-9)4-5-1-2-6(3-5)8-14-16-10(12)18-8/h5-6H,1-4H2,(H2,11,15)(H2,12,16)
BQBHOWZEFGJTII-UHFFFAOYSA-N
NC1=NN=C(CC2CCC(C2)C2=NN=C(N)S2)S1
C10H14N6S2
C1CC(CC1CC2=NN=C(S2)N)C3=NN=C(S3)N
5-[[3-(5-amino-1,3,4-thiadiazol-2-yl)cyclopentyl]methyl]-1,3,4-thiadiazol-2-amine
5-{3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentyl}-1,3,4-thiadiazol-2-amine
null
{"wo":1}
null
InChI=1S/C22H23ClFN3O5/c1-4-9-16-20(28)27(22(30)26(16)3)18-15(24)12-14(23)19(25-18)32-17(21(29)31-5-2)13-10-7-6-8-11-13/h6-8,10-12,16-17H,4-5,9H2,1-3H3
BQBLDBKTYMWNFB-UHFFFAOYSA-N
CCCC1N(C)C(=O)N(C1=O)C1=C(F)C=C(Cl)C(OC(C(=O)OCC)C2=CC=CC=C2)=N1
C22H23ClFN3O5
null
null
ethyl 2-{[3-chloro-5-fluoro-6-(3-methyl-2,5-dioxo-4-propylimidazolidin-1-yl)pyridin-2-yl]oxy}-2-phenylacetate
null
null
null
InChI=1S/C20H37NSi/c1-6-9-16-22(17-10-7-2,18-11-8-3)20-14-12-19(13-15-20)21(4)5/h12-15H,6-11,16-18H2,1-5H3
BQBQYXGDVSINER-UHFFFAOYSA-N
CCCC[Si](CCCC)(CCCC)C1=CC=C(C=C1)N(C)C
C20H37NSi
CCCC[Si](CCCC)(CCCC)C1=CC=C(C=C1)N(C)C
N,N-dimethyl-4-tributylsilylaniline
N,N-dimethyl-4-(tributylsilyl)aniline
null
null
null
InChI=1S/C23H18ClF5N4O2S/c1-3-5-12-6-4-7-18(33-22(34)32(2)30-31-33)15(12)11-35-19-10-17(25)13(8-16(19)23(27,28)29)14-9-20(24)36-21(14)26/h4,6-10H,3,5,11H2,1-2H3
BQBRHRGDBZKOAJ-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(F)SC(Cl)=C2)C(F)=C1)C(F)(F)F
C23H18ClF5N4O2S
null
null
1-(2-{[4-(5-chloro-2-fluorothiophen-3-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H4Br3F3N6O/c13-5-3-19-7(9-22-10(15)24-23-9)8(6(5)14)25-11-20-1-4(2-21-11)12(16,17)18/h1-3,9H
BQBUWSFZTJLIQO-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=CC(Br)=C2Br)C2N=NC(Br)=N2)N=C1
C12H4Br3F3N6O
null
null
2-{[4,5-dibromo-2-(5-bromo-3H-1,2,4-triazol-3-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C48H84N22O16/c49-12-2-1-7-26(37(77)62-27(8-3-13-58-46(51)52)38(78)65-29(45(85)86)10-5-15-60-48(55)56)63-40(80)30(17-24-19-57-23-61-24)66-42(82)32(21-72)68-43(83)34-11-6-16-70(34)44(84)33(22-73)69-39(79)28(9-4-14-59-47(53)54)64-41(81)31(20-71)67-36(76)25(50)18-35(74)75/h19,23,25-34,71-73H,1-18,20-22,49-50H2,(H,...
BQBWDZPZUGOYQU-FJXPXISUSA-N
NCCCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C48H84N22O16
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]-5-carbamimidamidopentanamido]-5-carbamim...
null
null
null
InChI=1S/C13H8F8N2O2/c1-23(2)11(24)10-12(13(19,20)21,25-3-22-10)4-5(14)7(16)9(18)8(17)6(4)15/h3,10H,1-2H3/t10-,12-/m1/s1
BQBYRIGBTGRBHR-DWEIKOLQSA-N
CN(C)C(=O)[C@H]1N=CO[C@@]1(C1=C(F)C(F)=C(F)C(F)=C1F)C(F)(F)F
C13H8F8N2O2
CN(C)C(=O)C1N=COC1(C1=C(F)C(F)=C(F)C(F)=C1F)C(F)(F)F
null
(4S,5R)-N,N-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
null
null
null
InChI=1S/Ag/i1-12
BQCADISMDOOEFD-DFNMHJECSA-N
[96Ag]
Ag
[Ag]
silver-96
(⁹⁶Ag)silver
null
null
null
InChI=1S/C15H6Cl2F6N4O/c16-8-1-10(27-5-12(26-6-27)15(21,22)23)11(2-9(8)17)28-13-24-3-7(4-25-13)14(18,19)20/h1-6H
BQCAEVIWLYHDOY-UHFFFAOYSA-N
FC(F)(F)C1=CN(C=N1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=C(Cl)C(Cl)=C1
C15H6Cl2F6N4O
FC(F)(F)C1=CN(C=N1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=C(Cl)C(Cl)=C1
null
2-{4,5-dichloro-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]phenoxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C18H18BrN3O2/c1-11(2)24-15-8-12(3)22-17(19)16(15)18(23)21-10-14-6-4-13(9-20)5-7-14/h4-8,11H,10H2,1-3H3,(H,21,23)
BQCALXBMWNANJD-UHFFFAOYSA-N
CC(C)OC1=CC(C)=NC(Br)=C1C(=O)NCC1=CC=C(C=C1)C#N
C18H18BrN3O2
null
null
2-bromo-N-[(4-cyanophenyl)methyl]-6-methyl-4-(propan-2-yloxy)pyridine-3-carboxamide
null
null
null
InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
BQCCAEOLPYCBAE-GASJEMHNSA-N
C([C@@H]1[C@@H]([C@H]([C@H](C(O1)O)O)N)O)O
C6H13NO5
C(C1C(C(C(C(O1)O)O)N)O)O
(3R,4R,5R,6R)-4-amino-6-(hydroxymethyl)oxane-2,3,5-triol
(3R,4R,5R,6R)-4-amino-6-(hydroxymethyl)oxane-2,3,5-triol
null
null
null
InChI=1S/C23H16F6N4O4S/c1-32(2)38(35,36)19-10-9-17(13-3-5-14(6-4-13)22(24,25)26)31-20(19)33-12-30-18-11-15(37-23(27,28)29)7-8-16(18)21(33)34/h3-12H,1-2H3
BQCFOSLFQMDEHF-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)N1C=NC2=CC(OC(F)(F)F)=CC=C2C1=O
C23H16F6N4O4S
null
null
N,N-dimethyl-2-[4-oxo-7-(trifluoromethoxy)-3,4-dihydroquinazolin-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C26H29N3O4/c1-17-10-11-18(2)22(14-17)33-26(31)29-13-12-21(15-29)24-27-23(16-32-24)28(4)25(30)19(3)20-8-6-5-7-9-20/h5-11,14,16,19,21H,12-13,15H2,1-4H3
BQCHBPISAOOIDX-UHFFFAOYSA-N
CC(C(=O)N(C)C1=COC(=N1)C1CCN(C1)C(=O)OC1=C(C)C=CC(C)=C1)C1=CC=CC=C1
C26H29N3O4
null
null
2,5-dimethylphenyl 3-[4-(N-methyl-2-phenylpropanamido)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C17H16ClNS/c1-3-13-11-19-10-12(2)16(13)17(8-9-20-17)14-4-6-15(18)7-5-14/h3-7,10-11H,1,8-9H2,2H3
BQCJIAMDLRNTBZ-UHFFFAOYSA-N
CC1=C(C(C=C)=CN=C1)C1(CCS1)C1=CC=C(Cl)C=C1
C17H16ClNS
null
null
4-[2-(4-chlorophenyl)thietan-2-yl]-3-ethenyl-5-methylpyridine
null
null
null
InChI=1S/C19H21ClN6O2/c1-11-9-13(14-5-8-26(3)25-14)10-23-15(11)17(28-4)12(2)24-19(27)16-18(20)22-7-6-21-16/h5-10,12,17H,1-4H3,(H,24,27)
BQCJMMFAJHJYNM-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=NC=CN=C1Cl)C1=NC=C(C=C1C)C1=NN(C)C=C1
C19H21ClN6O2
null
null
3-chloro-N-{1-methoxy-1-[3-methyl-5-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl]propan-2-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C24H27ClN6O3/c1-16(2)17-5-7-20(23(14-17)34-12-11-33-4)22-9-10-30(26-22)19-6-8-21(25)18(13-19)15-31-24(32)29(3)27-28-31/h5-10,13-14,16H,11-12,15H2,1-4H3
BQCJWHMDQVUEPU-UHFFFAOYSA-N
COCCOC1=C(C=CC(=C1)C(C)C)C1=NN(C=C1)C1=CC(CN2N=NN(C)C2=O)=C(Cl)C=C1
C24H27ClN6O3
null
null
1-[(2-chloro-5-{3-[2-(2-methoxyethoxy)-4-(propan-2-yl)phenyl]-1H-pyrazol-1-yl}phenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H19BrN2OS/c21-17-6-3-7-18(15-17)25-20-19(8-4-11-23-20)24-14-2-1-5-16-9-12-22-13-10-16/h3-4,6-13,15H,1-2,5,14H2
BQCKCUTYXOSMJY-UHFFFAOYSA-N
C1=CC(=CC(=C1)Br)SC2=C(C=CC=N2)OCCCCC3=CC=NC=C3
C20H19BrN2OS
C1=CC(=CC(=C1)Br)SC2=C(C=CC=N2)OCCCCC3=CC=NC=C3
2-(3-bromophenyl)sulfanyl-3-(4-pyridin-4-ylbutoxy)pyridine
2-[(3-bromophenyl)sulfanyl]-3-[4-(pyridin-4-yl)butoxy]pyridine
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003864","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C16H19FN4OS2/c1-16(2,15(22)20-7-8-24-10-20)21-9-12(23-3)14(19-21)13-11(17)5-4-6-18-13/h4-6,9H,7-8,10H2,1-3H3
BQCKLFDDPCZTCW-UHFFFAOYSA-N
CSC1=CN(N=C1C1=C(F)C=CC=N1)C(C)(C)C(=O)N1CCSC1
C16H19FN4OS2
null
null
2-[3-(3-fluoropyridin-2-yl)-4-(methylsulfanyl)-1H-pyrazol-1-yl]-2-methyl-1-(1,3-thiazolidin-3-yl)propan-1-one
null
null
null
InChI=1S/C18H12BrClFN5O2S/c1-25-18(27)26(24-23-25)14-4-2-3-13(20)12(14)9-28-11-7-5-10(6-8-11)15-16(19)29-17(21)22-15/h2-8H,9H2,1H3
BQCKOGBDNWVZMM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)C2=C(Br)SC(F)=N2)C(Cl)=CC=C1
C18H12BrClFN5O2S
null
null
1-(2-{[4-(5-bromo-2-fluoro-1,3-thiazol-4-yl)phenoxy]methyl}-3-chlorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H29NO7/c1-30(2)38-26-24(37-25(27(26)39-30)23-18-35-29(34)32-28(23)33)19-36-31(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,24-27H,19H2,1-2H3,(H,32,33,34)/t24-,25+,26-,27+/m1/s1
BQCKYFBPDWXIBJ-RAVGUYNFSA-N
[H][C@]12OC(C)(C)O[C@@]1([H])[C@@H](O[C@@H]2COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=COC(=O)NC1=O
C31H29NO7
[H]C12OC(C)(C)OC1([H])C(OC2COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=COC(=O)NC1=O
null
5-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-3,4-dihydro-2H-1,3-oxazine-2,4-dione
null
null
null
InChI=1S/C19H15F7N2O5/c1-9(4-17(21,22)23)8-31-18(30)5-12-11(15(29)33-18)2-3-13(20)14(12)32-16-27-6-10(7-28-16)19(24,25)26/h2-3,6-7,9,30H,4-5,8H2,1H3
BQCLNYJYQKASQY-UHFFFAOYSA-N
CC(COC1(O)CC2=C(OC3=NC=C(C=N3)C(F)(F)F)C(F)=CC=C2C(=O)O1)CC(F)(F)F
C19H15F7N2O5
null
null
6-fluoro-3-hydroxy-3-(4,4,4-trifluoro-2-methylbutoxy)-5-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C16H13N/c1-2-6-15-11-13(8-9-14(15)5-1)12-16-7-3-4-10-17-16/h1-11H,12H2
BQCMCIOYZHKZMQ-UHFFFAOYSA-N
C(C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC=N1
C16H13N
C1=CC=C2C=C(C=CC2=C1)CC3=CC=CC=N3
2-(naphthalen-2-ylmethyl)pyridine
2-[(naphthalen-2-yl)methyl]pyridine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Naphthalene","Pyridine","Heteroaromatic compound","Azacycle","Organoheterocyclic compound","Organic nitrogen compound","Organopnictogen ...
{"cn":1,"us":5}
null
InChI=1S/3C25H31N2Si.Ir/c3*1-8-27-16-15-26-23(27)18-13-14-22-20(17-18)19-11-9-10-12-21(19)28(22,24(2,3)4)25(5,6)7;/h3*9-12,14-17H,8H2,1-7H3;/q3*-1;+3
BQCMQCPANUXXGP-UHFFFAOYSA-N
CCN1C=C[N]2=C1C1=CC3=C(C=[C-]1[Ir+3]2124[C-]5=CC6=C(C=C5C5=[N]1C=CN5CC)C1=CC=CC=C1[Si]6(C(C)(C)C)C(C)(C)C)[Si](C1=CC=CC=C31)(C(C)(C)C)C(C)(C)C.CCN1C=C[N]2=C1C1=CC2=C(C=[C-]41)[Si](C1=CC=CC=C21)(C(C)(C)C)C(C)(C)C
C75H93IrN6Si3
null
null
null
null
null
null
InChI=1S/C10H8BrNO/c1-8(13)12-10-4-2-3-9(7-10)5-6-11/h2-4,7H,1H3,(H,12,13)
BQCQPBBNQOQKLC-UHFFFAOYSA-N
CC(=O)NC1=CC=CC(=C1)C#CBr
C10H8BrNO
CC(=O)NC1=CC=CC(=C1)C#CBr
N-[3-(2-bromoethynyl)phenyl]acetamide
N-[3-(2-bromoethynyl)phenyl]acetamide
null
null
null
InChI=1S/C14H10O4/c1-8-6-12(18-14(8)16)10-7-17-11-5-3-2-4-9(11)13(10)15/h2-5,7,12H,1,6H2
BQCSDESCNARCBJ-UHFFFAOYSA-N
C=C1CC(OC1=O)C2=COC3=CC=CC=C3C2=O
C14H10O4
C=C1CC(OC1=O)C2=COC3=CC=CC=C3C2=O
3-(4-methylidene-5-oxooxolan-2-yl)chromen-4-one
3-(4-methylidene-5-oxooxolan-2-yl)-4H-chromen-4-one
null
null
null
InChI=1S/C16H16O4.C2H4O2/c17-14(15(18)19)11-16(20,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-2(3)4/h1-10,14,17,20H,11H2,(H,18,19);1H3,(H,3,4)
BQCUVWBXIJUZHN-UHFFFAOYSA-N
CC(O)=O.OC(CC(O)(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O
C18H20O6
null
null
2,4-dihydroxy-4,4-diphenylbutanoic acid; acetic acid
null
null
null
InChI=1S/C27H27ClFN5O4S2/c1-3-33-12-14-34(15-13-33)40(36,37)17-8-11-23(38-2)18(16-17)26(35)32-27-31-22-10-9-20(29)24(25(22)39-27)30-21-7-5-4-6-19(21)28/h4-11,16,30H,3,12-15H2,1-2H3,(H,31,32,35)
BQCYZZWHRDSBDX-UHFFFAOYSA-N
CCN1CCN(CC1)[S](=O)(=O)C1=CC(C(=O)NC2=NC3=CC=C(F)C(NC4=C(Cl)C=CC=C4)=C3S2)=C(OC)C=C1
C27H27ClFN5O4S2
null
null
N-{7-[(2-chlorophenyl)amino]-6-fluoro-1,3-benzothiazol-2-yl}-5-[(4-ethylpiperazin-1-yl)sulfonyl]-2-methoxybenzamide
null
null
null
InChI=1S/C41H32N2O/c1-25-21-29(22-26(2)39(25)42-35-17-9-5-13-31(35)32-14-6-10-18-36(32)42)41(44)30-23-27(3)40(28(4)24-30)43-37-19-11-7-15-33(37)34-16-8-12-20-38(34)43/h5-24H,1-4H3
BQCZHYARSUGAJH-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1N1C2=CC=CC=C2C2=CC=CC=C12)C(=O)C1=CC(C)=C(N2C3=CC=CC=C3C3=CC=CC=C23)C(C)=C1
C41H32N2O
null
null
9-{4-[4-(9H-carbazol-9-yl)-3,5-dimethylbenzoyl]-2,6-dimethylphenyl}-9H-carbazole
null
null
null
InChI=1S/C11H8F4NS.ClH/c1-6-4-17-5-16(6)3-7-10(14)8(12)2-9(13)11(7)15;/h2,4-5H,3H2,1H3;1H/q+1;/p-1
BQDALHIOTFTPPX-UHFFFAOYSA-M
[Cl-].CC1=CSC=[N+]1CC1=C(F)C(F)=CC(F)=C1F
C11H8ClF4NS
null
null
4-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]-1,3-thiazol-3-ium chloride
null
null
null
InChI=1S/C34H45I2NO9/c1-17-4-7-24-29(3,40)33(43)23(15-37(24)14-17)31(42)16-32-22(30(31,41)13-25(33)38)6-5-21-28(32,2)9-8-26(34(21,44)46-32)45-27(39)18-10-19(35)12-20(36)11-18/h10-12,17,21-26,38,40-44H,4-9,13-16H2,1-3H3/t17-,21-,22-,23-,24-,25-,26-,28-,29+,30+,31+,32+,33-,34+/m0/s1
BQDAWPCZOANYQG-RARZCZECSA-N
[H][C@@]12CC[C@@]3([H])[C@]4(O)C[C@H](O)[C@@]5(O)[C@@]([H])(CN6C[C@@H](C)CC[C@@]6([H])[C@@]5(C)O)[C@]4(O)C[C@@]33O[C@@]1(O)[C@H](CC[C@@]23C)OC(=O)C1=CC(I)=CC(I)=C1
C34H45I2NO9
[H]C12CCC3([H])C4(O)CC(O)C5(O)C([H])(CN6CC(C)CCC6([H])C5(C)O)C4(O)CC33OC1(O)C(CCC23C)OC(=O)C1=CC(I)=CC(I)=C1
null
(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23R,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,5-diiodobenzoate
null
null
null
InChI=1S/C16H21N3O2S/c1-11(2)17-9-13(20)10-21-14-5-3-4-12(8-14)15-6-7-16(22)19-18-15/h3-8,11,13,17,20H,9-10H2,1-2H3,(H,19,22)
BQDCTCQXFMJWER-UHFFFAOYSA-N
CC(C)NCC(COC1=CC=CC(=C1)C2=NNC(=S)C=C2)O
C16H21N3O2S
CC(C)NCC(COC1=CC=CC(=C1)C2=NNC(=S)C=C2)O
3-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-1H-pyridazine-6-thione
6-(3-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)-2,3-dihydropyridazine-3-thione
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000166","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004147","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"us":1}
null
InChI=1S/C15H18F8N2O2S/c1-4-12(11(26)27-3,28-6-5-13(16,17)15(21,22)23)9(2)25-7-10(24-8-25)14(18,19)20/h7-9H,4-6H2,1-3H3
BQDGACRZKXMDFD-UHFFFAOYSA-N
CCC(SCCC(F)(F)C(F)(F)F)(C(C)N1C=NC(=C1)C(F)(F)F)C(=O)OC
C15H18F8N2O2S
null
null
methyl 2-ethyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-3-[4-(trifluoromethyl)-1H-imidazol-1-yl]butanoate
null
null
null
InChI=1S/C31H28F2N4O2/c1-19-8-22(10-24(32)9-19)28-15-35-29-3-2-21(26-13-25(33)11-23(14-34)31(26)38)12-27(29)30(28)37-17-20(18-37)16-36-4-6-39-7-5-36/h2-3,8-13,15,20,38H,4-7,16-18H2,1H3
BQDHMKOCECZKIO-UHFFFAOYSA-N
CC1=CC(=CC(=C1)F)C2=CN=C3C=CC(=CC3=C2N4CC(C4)CN5CCOCC5)C6=CC(=CC(=C6O)C#N)F
C31H28F2N4O2
CC1=CC(=CC(=C1)F)C2=CN=C3C=CC(=CC3=C2N4CC(C4)CN5CCOCC5)C6=CC(=CC(=C6O)C#N)F
5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-{3-[(morpholin-4-yl)methyl]azetidin-1-yl}quinolin-6-yl]-2-hydroxybenzonitrile
null
null
null
InChI=1S/C27H40O6Si/c1-27(2,3)34(5,6)32-19-22-24(30-17-20-13-9-7-10-14-20)25(23(28)26(29-4)33-22)31-18-21-15-11-8-12-16-21/h7-16,22-26,28H,17-19H2,1-6H3/t22-,23-,24-,25-,26+/m1/s1
BQDIXIHOGCPWPF-SDVOOXDOSA-N
CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1O
C27H40O6Si
CC(C)(C)[Si](C)(C)OCC1C(C(C(C(O1)OC)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
(2S,3R,4R,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
(2S,3R,4R,5R,6R)-4,5-bis(benzyloxy)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2-methoxyoxan-3-ol
null
null
null
InChI=1S/C27H26F2N6O4/c1-14(2)6-22(34(3)24(36)20-9-17-18(29)7-15(28)8-19(17)32-20)25(37)35-13-27(10-16(35)11-30)26(38)33-21-12-31-5-4-23(21)39-27/h4-5,7-9,12,14,16,22,32H,6,10,13H2,1-3H3,(H,33,38)/t16-,22-,27?/m0/s1
BQDMHLNZKARMFM-YHAVROPVSA-N
CC(C)C[C@H](N(C)C(=O)C1=CC2=C(F)C=C(F)C=C2N1)C(=O)N1CC2(C[C@H]1C#N)OC1=CC=NC=C1NC2=O
C27H26F2N6O4
null
null
N-[(2S)-1-[(5'S)-5'-cyano-3-oxo-3,4-dihydrospiro[pyrido[4,3-b][1,4]oxazine-2,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
null
null
null
InChI=1S/C24H15F6NO2/c25-14-4-1-3-13(11-14)24(32)33-10-9-15(21-18(26)7-8-20(28)23(21)30)17(12-31)16-5-2-6-19(27)22(16)29/h1-8,11,15,17H,9-10H2/t15-,17-/m1/s1
BQDNNJZSQAHFDZ-OLKMYRHASA-N
FC1=CC=CC(=C1)C(=O)OCC[C@H]([C@@H](C#N)C1=C(F)C(F)=CC=C1)C1=C(F)C(F)=CC=C1F
C24H15F6NO2
null
null
(3R,4R)-4-cyano-4-(2,3-difluorophenyl)-3-(2,3,6-trifluorophenyl)butyl 3-fluorobenzoate
null
null
null
InChI=1S/C15H7BrN6O2/c16-11-1-2-18-13(10-6-19-12(8-23)20-7-10)14(11)24-15-21-4-9(3-17)5-22-15/h1-2,4-8H
BQDOCPPQFFEMHY-UHFFFAOYSA-N
BrC1=CC=NC(C2=CN=C(C=O)N=C2)=C1OC1=NC=C(C=N1)C#N
C15H7BrN6O2
null
null
2-{[4-bromo-2-(2-formylpyrimidin-5-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C18H23BrFN3O2/c1-4-18(3,21)10-22-17(24)16-11(2)15(25-23-16)8-6-12-5-7-13(19)14(20)9-12/h5,7,9H,4,6,8,10,21H2,1-3H3,(H,22,24)
BQDRSZYZWPBQOZ-UHFFFAOYSA-N
CCC(C)(N)CNC(=O)C1=NOC(CCC2=CC(F)=C(Br)C=C2)=C1C
C18H23BrFN3O2
null
null
N-(2-amino-2-methylbutyl)-5-[2-(4-bromo-3-fluorophenyl)ethyl]-4-methyl-1,2-oxazole-3-carboxamide
null
null
null
InChI=1S/C15H16N2O/c1-2-5-12-10-18-15(16-12)14-9-8-11-6-3-4-7-13(11)17-14/h3-4,6-9,12H,2,5,10H2,1H3/t12-/m1/s1
BQDUYMVPRFAHSD-GFCCVEGCSA-N
CCC[C@@H]1COC(=N1)C1=NC2=C(C=CC=C2)C=C1
C15H16N2O
null
null
2-[(4R)-4-propyl-4,5-dihydro-1,3-oxazol-2-yl]quinoline
null
null
null
InChI=1S/C26H45N9O12/c1-11(2)7-15(26(46)47)33-22(42)14(4-6-19(29)39)32-24(44)16(9-36)35-25(45)17(10-37)34-23(43)13(3-5-18(28)38)31-21(41)12(27)8-20(30)40/h11-17,36-37H,3-10,27H2,1-2H3,(H2,28,38)(H2,29,39)(H2,30,40)(H,31,41)(H,32,44)(H,33,42)(H,34,43)(H,35,45)(H,46,47)/t12-,13-,14-,15-,16-,17-/m0/s1
BQEBKPNZJFFRAB-UYLCUJDWSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(O)=O
C26H45N9O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C18H15P.C3H5.3CO.Mn/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-2;3*1-2;/h1-15H;3H,1-2H2;;;;/q;-1;;;;+1
BQEBUZPSAFFMKT-UHFFFAOYSA-N
[O]#C[Mn+]12([CH2-][CH]1=[CH2]2)(C#[O])(C#[O])[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:5,15,17,22,24,29,31,t:13,20,27,(.38,4.84,;1.61,5.55,;3.36,3.31,;.38,3.32,;1.45,,;4.66,.01,;5.82,4.73,;7.24,4.73,;6.06,2.44,;7.29,3.14,;3.9,6.1,;5.13,6.81,;5.13,8.35,;6.47,9.12,;7.8,8.35,;7.8,6.81,;6.47,6.04,;2.67,6.81,;2.67,8.35,;...
C24H20MnO3P
null
null
triphenyl[1,1,1-tris(hydroxymethyl)-1-manganabicyclo[1.1.0]but-3-en-1-ylium-2-uid-1-yl]-λ⁵-phosphanyl
null
null
null
InChI=1S/C47H76N2O6/c1-31(2)34-20-25-47(42(53)48-28-14-12-10-11-13-17-39(51)49-29-15-16-33(30-49)41(52)54-9)27-26-45(7)35(40(34)47)18-19-37-44(6)23-22-38(55-32(3)50)43(4,5)36(44)21-24-46(37,45)8/h33-38,40H,1,10-30H2,2-9H3,(H,48,53)/t33?,34-,35+,36-,37+,38-,40+,44-,45+,46+,47-/m0/s1
BQEILPLCORPLRY-JVWDDLOVSA-N
[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)NCCCCCCCC(=O)N1CCCC(C1)C(=O)OC)C(C)=C
C47H76N2O6
[H]C12C(CCC1(CCC1(C)C2([H])CCC2([H])C3(C)CCC(OC(C)=O)C(C)(C)C3([H])CCC12C)C(=O)NCCCCCCCC(=O)N1CCCC(C1)C(=O)OC)C(C)=C
methyl 1-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoyl]piperidine-3-carboxylate
methyl 1-(8-{[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(acetyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-3a-yl]formamido}octanoyl)piperidine-3-carboxylate
null
null
null
InChI=1S/C67H111N27O27/c1-28(51(106)81-29(2)53(108)93-41(26-47(74)99)64(119)94-22-8-12-42(94)65(120)121)82-55(110)33(10-6-20-79-66(75)76)87-61(116)38(24-45(72)97)90-58(113)32(9-4-5-19-68)86-57(112)34(11-7-21-80-67(77)78)88-63(118)40(27-50(104)105)92-60(115)36(14-17-44(71)96)89-62(117)39(25-46(73)98)91-59(114)35(13-16-4...
BQENCILVVTYKQR-RPJCOWQOSA-N
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
C67H111N27O27
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]propanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]hexanamido]...
null
null
null
InChI=1S/C16H8N2O6S/c19-17(20)10-2-4-12-9(7-10)1-5-15-16(12)13-8-11(18(21)22)3-6-14(13)25(15,23)24/h1-8H
BQENXOSTVCUSLL-UHFFFAOYSA-N
O=[N](=O)C1=CC=C2C(=C1)C1=C(C=CC3=CC(=CC=C13)[N](=O)=O)[S]2(=O)=O
C16H8N2O6S
null
null
5,15-dinitro-11λ⁶-thiatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaene-11,11-dione
null
null
null
InChI=1S/C18H28N4O3S2/c1-17(2,3)12-11(25-10-24-9-8-23-7)13(18(4,5)6)20-14(19-12)15-21-22-16(26)27-15/h8-10H2,1-7H3,(H,22,26)
BQERSNSDYZFUQU-UHFFFAOYSA-N
CC(C)(C)C1=C(C(=NC(=N1)C2=NNC(=S)S2)C(C)(C)C)OCOCCOC
C18H28N4O3S2
CC(C)(C)C1=C(C(=NC(=N1)C2=NNC(=S)S2)C(C)(C)C)OCOCCOC
5-[4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidin-2-yl]-3H-1,3,4-thiadiazole-2-thione
5-{4,6-di-tert-butyl-5-[(2-methoxyethoxy)methoxy]pyrimidin-2-yl}-2,3-dihydro-1,3,4-thiadiazole-2-thione
{"alternativeParents":["CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0000004","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000075","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ca":1,"ep":2,"us":2}
null
InChI=1S/C22H20F4N4O5S/c1-4-36(32,33)17-9-13(34-16-8-6-5-7-14(16)23)11-27-18(17)30-20(31)29-12-28-19(35-22(24,25)26)15(29)10-21(30,2)3/h5-9,11-12H,4,10H2,1-3H3
BQEUKEQKAUEWPI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(OC2=C(F)C=CC=C2)=C1)N1C(=O)N2C=NC(OC(F)(F)F)=C2CC1(C)C
C22H20F4N4O5S
null
null
6-[3-(ethanesulfonyl)-5-(2-fluorophenoxy)pyridin-2-yl]-7,7-dimethyl-1-(trifluoromethoxy)-5H,6H,7H,8H-imidazo[1,5-c]pyrimidin-5-one
null
null
null
InChI=1S/C9H6FIO4.C6H15N.H3N/c10-5-1-4(2-6(11)3-5)7(8(12)13)9(14)15;1-4-7(5-2)6-3;/h1-3,7H,(H,12,13)(H,14,15);4-6H2,1-3H3;1H3
BQEUOAOMRMDCQJ-UHFFFAOYSA-N
N.CCN(CC)CC.OC(=O)C(C(O)=O)C1=CC(F)=CC(I)=C1
C15H24FIN2O4
null
null
2-(3-fluoro-5-iodophenyl)propanedioic acid triethylamine amine
null
null
null
InChI=1S/C26H15F5N4O3/c1-37-22-9-8-21(23(34-22)16-6-4-14(27)11-19(16)28)35-13-33-24(36)17-12-15(5-7-20(17)35)38-25-18(26(29,30)31)3-2-10-32-25/h2-13H,1H3
BQEZPOPSBGYGOE-UHFFFAOYSA-N
COC1=NC(=C(C=C1)N2C=NC(=O)C3=C2C=CC(=C3)OC4=C(C=CC=N4)C(F)(F)F)C5=C(C=C(C=C5)F)F
C26H15F5N4O3
COC1=NC(=C(C=C1)N2C=NC(=O)C3=C2C=CC(=C3)OC4=C(C=CC=N4)C(F)(F)F)C5=C(C=C(C=C5)F)F
1-[2-(2,4-difluorophenyl)-6-methoxy-3-pyridinyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
1-[2-(2,4-difluorophenyl)-6-methoxypyridin-3-yl]-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}-1,4-dihydroquinazolin-4-one
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000485","CHEMONTID:0002341","CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000102...
{"us":1}
null
InChI=1S/C8H12N2O2/c1-4-3-6(11)10-8(12)7(4)5(2)9/h4H,3,9H2,1-2H3,(H,10,11,12)
BQFAUYQBWYMCGJ-UHFFFAOYSA-N
CC1CC(=O)NC(=O)C1=C(C)N
C8H12N2O2
CC1CC(=O)NC(=O)C1=C(C)N
3-(1-aminoethylidene)-4-methylpiperidine-2,6-dione
3-(1-aminoethylidene)-4-methylpiperidine-2,6-dione
null
null
null
InChI=1S/C20H19N3O3S2/c24-18(15-12-28-19(22-15)17-6-3-11-27-17)21-14-4-1-2-5-16(14)23-9-7-13(8-10-23)20(25)26/h1-6,11-13H,7-10H2,(H,21,24)(H,25,26)
BQFDFSCWFYRPRE-UHFFFAOYSA-N
C1CN(CCC1C(=O)O)C2=CC=CC=C2NC(=O)C3=CSC(=N3)C4=CC=CS4
C20H19N3O3S2
C1CN(CCC1C(=O)O)C2=CC=CC=C2NC(=O)C3=CSC(=N3)C4=CC=CS4
1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carboxylic acid
1-{2-[2-(thiophen-2-yl)-1,3-thiazole-4-amido]phenyl}piperidine-4-carboxylic acid
{"alternativeParents":["CHEMONTID:0000303","CHEMONTID:0002411","CHEMONTID:0002008","CHEMONTID:0004817","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0002634","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:000183...
{"ca":1,"ep":1,"tw":1,"us":2}
null
InChI=1S/C24H19F3N4O2/c25-24(26,27)23-29-22(31-33-23)19-12-9-17(10-13-19)11-14-21(18-6-2-1-3-7-18)30-32-16-20-8-4-5-15-28-20/h1-10,12-13,15H,11,14,16H2
BQFGZCMVXKLAFQ-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(CCC(=NOCC2=CC=CC=N2)C2=CC=CC=C2)C=C1
C24H19F3N4O2
null
null
(1-phenyl-3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propylidene)[(pyridin-2-yl)methoxy]amine
null
null
null
InChI=1S/C25H25ClFN5O4/c26-16-1-3-19-21(5-6-28-22(19)11-16)29-14-24(33)30-13-18-15-32(25(34)36-18)17-2-4-23(20(27)12-17)31-7-9-35-10-8-31/h1-6,11-12,18H,7-10,13-15H2,(H,28,29)(H,30,33)/t18-/m0/s1
BQFISILDXKGDIU-SFHVURJKSA-N
C1COCCN1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)CNC4=C5C=CC(=CC5=NC=C4)Cl)F
C25H25ClFN5O4
C1COCCN1C2=C(C=C(C=C2)N3CC(OC3=O)CNC(=O)CNC4=C5C=CC(=CC5=NC=C4)Cl)F
2-[(7-chloroquinolin-4-yl)amino]-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
2-[(7-chloroquinolin-4-yl)amino]-N-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0004537","CHEMONTID:0004008","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0002458","CHEMONTID:0000283","CHEMONTID:0001100","CHEMONTID:0000196","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000116...
{"jp":1}
null
InChI=1S/C19H21NO2/c1-3-17(21)14(2)18(15-10-6-4-7-11-15)20-19(22)16-12-8-5-9-13-16/h4-14,18H,3H2,1-2H3,(H,20,22)
BQFOKQHFKGYKMD-UHFFFAOYSA-N
CCC(=O)C(C)C(NC(=O)C1=CC=CC=C1)C1=CC=CC=C1
C19H21NO2
CCC(=O)C(C)C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2
N-(2-methyl-3-oxo-1-phenylpentyl)benzamide
N-(2-methyl-3-oxo-1-phenylpentyl)benzamide
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000321","CHEMONTID:0001663","CHEMONTID:0000118","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003469","intermediateNodes":["CHEMONTID:0000178"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic com...
null
null
InChI=1S/C19H18FN3O6/c1-27-11-29-18(24)8-14(13-5-3-4-6-17(13)28-2)15(9-21)12-7-16(23(25)26)19(20)22-10-12/h3-7,10,14-15H,8,11H2,1-2H3/t14-,15+/m1/s1
BQFPSGUCFQXCGU-PVRQQBJHSA-N
COCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(F)C(=C1)[N](=O)=O)C1=C(OC)C=CC=C1
C19H18FN3O6
null
null
methoxymethyl (3S,4R)-4-cyano-4-(6-fluoro-5-nitropyridin-3-yl)-3-(2-methoxyphenyl)butanoate
null
null
null
InChI=1S/C17H13ClF3N5O2/c1-2-11-3-4-13(14(7-11)28-16-22-8-12(18)9-23-16)26-10-15(24-25-26)27-6-5-17(19,20)21/h2-4,7-10H,1,5-6H2
BQFQFYAPVFSIHJ-UHFFFAOYSA-N
FC(F)(F)CCOC1=CN(N=N1)C1=C(OC2=NC=C(Cl)C=N2)C=C(C=C)C=C1
C17H13ClF3N5O2
null
null
5-chloro-2-{5-ethenyl-2-[4-(3,3,3-trifluoropropoxy)-1H-1,2,3-triazol-1-yl]phenoxy}pyrimidine
null
null
null
InChI=1S/C18H13ClF4N2O3/c1-27-17-14(19)4-9(8-25-17)13(7-24)11(6-16(26)28-18(22)23)12-5-10(20)2-3-15(12)21/h2-5,8,11,13,18H,6H2,1H3/t11-,13+/m1/s1
BQFQMKFRUIMCOH-YPMHNXCESA-N
COC1=NC=C(C=C1Cl)[C@H](C#N)[C@H](CC(=O)OC(F)F)C1=C(F)C=CC(F)=C1
C18H13ClF4N2O3
null
null
difluoromethyl (3S,4R)-4-(5-chloro-6-methoxypyridin-3-yl)-4-cyano-3-(2,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C5H2F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h1-2H
BQFRALWVZATVGY-UHFFFAOYSA-N
FC(F)C(F)(F)C(F)(F)C(F)(F)C=O
C5H2F8O
C(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F
2,2,3,3,4,4,5,5-octafluoropentanal
2,2,3,3,4,4,5,5-octafluoropentanal
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0000124"],"substituents":["Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organofluoride","Carbonyl group","Alkyl halide","Alkyl fluoride","Aldehyde","Aliphati...
{"de":1,"jp":1,"gb":1,"fr":1}
null
InChI=1S/C19H35ClO/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3/t17-,18-/m1/s1
BQFUILZALJNRMD-QZTJIDSGSA-N
CCCCCCCC[C@@H]1C[C@H]1CCCCCCCC(Cl)=O
C19H35ClO
CCCCCCCCC1CC1CCCCCCCC(Cl)=O
null
8-[(1R,2R)-2-octylcyclopropyl]octanoyl chloride
null
null
null
InChI=1S/C18H10ClF5N4O6.C6H13N/c1-27-12(18(22,23)24)4-13(29)28(17(27)32)9-3-10(7(19)2-8(9)20)33-11-5-25-6-26-15(11)34-14(21)16(30)31;7-6-4-2-1-3-5-6/h2-6,14H,1H3,(H,30,31);6H,1-5,7H2
BQFUXNYUZXINDQ-UHFFFAOYSA-N
NC1CCCCC1.CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(OC2=CN=CN=C2OC(F)C(O)=O)=C(Cl)C=C1F
C24H23ClF5N5O6
null
null
2-[(5-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}pyrimidin-4-yl)oxy]-2-fluoroacetic acid; cyclohexanamine
null
null
null