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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C16H19BO6/c1-3-20-15(18)12(16(19)21-4-2)8-7-11-17-22-13-9-5-6-10-14(13)23-17/h5-7,9-12H,3-4,8H2,1-2H3/b11-7+
BIXNMGQCODHOAI-YRNVUSSQSA-N
CCOC(=O)C(C\C=C\B1OC2=CC=CC=C2O1)C(=O)OCC
C16H19BO6
null
null
1,3-diethyl 2-[(2E)-3-(2H-1,3,2-benzodioxaborol-2-yl)prop-2-en-1-yl]propanedioate
null
null
null
InChI=1S/C20H19ClF3N3O4/c1-11-7-17(21)15(8-14(11)18(27-30-4)19(28)29-3)12(2)26-31-10-13-9-25-6-5-16(13)20(22,23)24/h5-9H,10H2,1-4H3
BIXNVPFLGVHXTQ-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=CC(C(C)=NOCC2=CN=CC=C2C(F)(F)F)=C(Cl)C=C1C
C20H19ClF3N3O4
null
null
methyl 2-{4-chloro-2-methyl-5-[1-({[4-(trifluoromethyl)pyridin-3-yl]methoxy}imino)ethyl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C22H22FN3O3/c1-12-10-25-22(26-11-12)29-18-8-15(23)7-16-19(9-24)28-21(27)17(20(16)18)6-14-5-3-4-13(14)2/h7-8,10-11,13-14,17,19H,3-6H2,1-2H3
BIXPUMJPUFBPHE-UHFFFAOYSA-N
CC1CCCC1CC1C(=O)OC(C#N)C2=CC(F)=CC(OC3=NC=C(C)C=N3)=C12
C22H22FN3O3
null
null
7-fluoro-4-[(2-methylcyclopentyl)methyl]-5-[(5-methylpyrimidin-2-yl)oxy]-3-oxo-3,4-dihydro-1H-2-benzopyran-1-carbonitrile
null
null
null
InChI=1S/C30H38ClF/c1-3-4-5-6-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-20-7-21(2)30(32)29(28)31/h7,14,16-20,22-24H,3-6,8-13,15H2,1-2H3/t22-,23-,24?
BIXXTSMTZMAAGD-IHJHTLIFSA-N
[H]C1(CCC(=CC1)C1=CC=C(C=C1)C1=C(Cl)C(F)=C(C)C=C1)[C@H]1CC[C@H](CCCCC)CC1
C30H38ClF
null
null
2-chloro-3-fluoro-4-methyl-4'-{4-[(1s,4r)-4-pentylcyclohexyl]cyclohex-1-en-1-yl}-1,1'-biphenyl
null
null
null
InChI=1S/C26H24ClF5N4O4/c1-4-7-14-8-6-9-19(36-25(37)35(3)33-34-36)16(14)12-39-20-11-18(27)15(10-17(20)26(30,31)32)22-21(38-5-2)13-40-23(22)24(28)29/h6,8-11,13,24H,4-5,7,12H2,1-3H3
BIXXZRVAROGWEW-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(OC=C2OCC)C(F)F)C(Cl)=C1)C(F)(F)F
C26H24ClF5N4O4
null
null
1-[2-({5-chloro-4-[2-(difluoromethyl)-4-ethoxyfuran-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H10FN3OS/c9-8-7(6-3-10-14-11-6)5-1-2-12(8,13)4-5/h3,5,7-8H,1-2,4H2
BIYDOEYXCMSFAQ-UHFFFAOYSA-N
FC1C(C2CC[N]1(=O)C2)C1=NSN=C1
C8H10FN3OS
FC1C(C2CCN1(=O)C2)C1=NSN=C1
null
2-fluoro-3-(1,2,5-thiadiazol-3-yl)-1λ⁵-azabicyclo[2.2.1]heptan-1-one
null
null
null
InChI=1S/C30H31FN2O6/c1-6-38-20-11-19(12-21(13-20)39-7-2)33-23(18-8-9-22(31)17(3)10-18)16-32-27(29(33)37)28(36)26-24(34)14-30(4,5)15-25(26)35/h8-13,16,34H,6-7,14-15H2,1-5H3
BIYFVDDMXFSQOO-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)N1C(=O)C(=NC=C1C1=CC(C)=C(F)C=C1)C(=O)C1=C(O)CC(C)(C)CC1=O
C30H31FN2O6
null
null
1-(3,5-diethoxyphenyl)-6-(4-fluoro-3-methylphenyl)-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C23H29N3O9/c1-8-15(27)26(18-13(31-4)11-12-14(32-5)19(18)33-6)23(30)17-20(35-16(28)9-2)21(34-7)24-25(10-3)22(17)29/h11-12H,8-10H2,1-7H3
BIYGFBCKWCVZES-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(=O)CC)=C(C(=O)N(C(=O)CC)C2=C(OC)C(OC)=CC=C2OC)C1=O
C23H29N3O9
null
null
1-ethyl-3-methoxy-6-oxo-5-{[N-(2,3,6-trimethoxyphenyl)propanamido]carbonyl}-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C12H16O7S/c1-5(13)16-8-4-20-12-11(18-7(3)15)10(9(8)19-12)17-6(2)14/h8-12H,4H2,1-3H3/t8-,9+,10-,11+,12-/m0/s1
BIYGPQBHNDAIFT-MJDLHHQISA-N
CC(=O)O[C@H]1CS[C@H]2[C@@H]([C@H]([C@@H]1O2)OC(=O)C)OC(=O)C
C12H16O7S
CC(=O)OC1CSC2C(C(C1O2)OC(=O)C)OC(=O)C
[(1S,4R,5S,6S,7R)-6,7-diacetyloxy-8-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate
(1S,4R,5S,6S,7R)-4,7-bis(acetyloxy)-8-oxa-2-thiabicyclo[3.2.1]octan-6-yl acetate
null
null
null
InChI=1S/C20H15BrFN7O2/c1-12-4-3-5-16(29-20(30)27(2)25-26-29)14(12)11-31-17-7-6-13(8-15(17)21)28-10-18(22)24-19(28)9-23/h3-8,10H,11H2,1-2H3
BIYKLTIVPUTMMT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)N2C=C(F)N=C2C#N)C(C)=CC=C1
C20H15BrFN7O2
null
null
1-(3-bromo-4-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)-4-fluoro-1H-imidazole-2-carbonitrile
null
null
null
InChI=1S/C20H16N2O2.3C4H8O.HI.Na.Ni/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;3*1-2-4-5-3-1;;;/h1-14,23-24H;3*1-4H2;1H;;/q;;;;;+1;+2/p-3
BIYLDSKDMPWRDW-UHFFFAOYSA-K
[I-].C1CC[O](C1)[Na+]1([O]2CCCC2)([O]2CCCC2)[O-]2C3=CC=CC=C3C=[N]3C4=CC=CC=C4[N]4=CC5=CC=CC=C5[O-]1[Ni++]234 |c:22,24,31,33,40,42,t:20,27,29,36,38,(5.74,,;8.43,12.61,;9.46,11.84,;9.06,10.59,;7.78,10.61,;7.36,11.88,;5.71,9.41,;3.23,10.85,;2.15,10.05,;1.12,10.85,;1.54,12.07,;2.85,12.07,;5.71,11.81,;6.78,12.54,;6.36,13.81...
C32H38IN2NaNiO5
null
null
null
null
null
null
InChI=1S/C30H28F5N5O4/c1-39-29(41)40(38-37-39)25-11-5-10-24(30(33,34)35)23(25)17-43-26-13-12-20(15-22(26)28(31)32)27(19-7-4-8-19)36-44-16-18-6-3-9-21(14-18)42-2/h3,5-6,9-15,19,28H,4,7-8,16-17H2,1-2H3
BIYMISXNJPTLES-UHFFFAOYSA-N
COC1=CC=CC(CON=C(C2CCC2)C2=CC(C(F)F)=C(OCC3=C(C=CC=C3C(F)(F)F)N3N=NN(C)C3=O)C=C2)=C1
C30H28F5N5O4
null
null
1-[2-({4-[cyclobutyl({[(3-methoxyphenyl)methoxy]imino})methyl]-2-(difluoromethyl)phenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H31NOS2/c1-18(2)20-10-12-24(13-11-20)28-15-14-25(29-17-19(3)21-8-9-21)26-22-6-5-7-23(16-22)27-4/h5-7,10-16,18-19,21H,8-9,17H2,1-4H3/b15-14+,26-25?
BIYVPZDJPGMGCU-WZYBCJKQSA-N
COC1=CC=CC(=C1)N=C(SCC(C)C1CC1)\C=C\SC1=CC=C(C=C1)C(C)C
C25H31NOS2
null
null
(2E)-1-[(2-cyclopropylpropyl)sulfanyl]-N-(3-methoxyphenyl)-3-{[4-(propan-2-yl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C24H36O4Si/c1-19(25)17-21(27)18-20(26)15-16-28-29(24(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-21,25-27H,15-18H2,1-4H3/t19-,20-,21+/m0/s1
BIZAWECQAMOZCX-PCCBWWKXSA-N
C[C@H](O)C[C@@H](O)C[C@@H](O)CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C24H36O4Si
CC(O)CC(O)CC(O)CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
null
(2S,4R,6S)-8-[(tert-butyldiphenylsilyl)oxy]octane-2,4,6-triol
null
null
null
InChI=1S/C26H25FN8O/c1-34-13-15-35(16-14-34)26-32-23(18-7-9-20(27)10-8-18)31-25(33-26)30-22-17-19(11-12-28-22)24(36)29-21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3,(H,29,36)(H,28,30,31,32,33)
BIZBIOLHCAJVMZ-UHFFFAOYSA-N
CN1CCN(CC1)C1=NC(=NC(NC2=CC(=CC=N2)C(=O)NC2=CC=CC=C2)=N1)C1=CC=C(F)C=C1
C26H25FN8O
CN1CCN(CC1)C2=NC(=NC(=N2)C3=CC=C(C=C3)F)NC4=NC=CC(=C4)C(=O)NC5=CC=CC=C5
2-[[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide
2-{[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino}-N-phenylpyridine-4-carboxamide
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001326","CHEMONTID:0004734","CHEMONTID:0003901","CHEMONTID:0003358","CHEMONTID:0000283","CHEMONTID:0001100","CHEMONTID:0004105","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:000413...
{"us":1,"wo":1}
null
InChI=1S/C36H58O4Si/c1-7-8-9-10-11-12-13-14-15-17-24-33(37)34(40-41(5,6)36(2,3)4)25-18-16-21-28-39-35(38)32-27-26-30-22-19-20-23-31(30)29-32/h16,19-23,26-27,29,33-34,37H,7-15,17-18,24-25,28H2,1-6H3/b21-16+/t33-,34-/m1/s1
BIZDVRJFQDPVOC-HFRDEOADSA-N
CCCCCCCCCCCC[C@@H](O)[C@@H](CC\C=C\COC(=O)C1=CC2=C(C=CC=C2)C=C1)O[Si](C)(C)C(C)(C)C
C36H58O4Si
null
null
(2E,6R,7R)-6-[(tert-butyldimethylsilyl)oxy]-7-hydroxynonadec-2-en-1-yl naphthalene-2-carboxylate
null
null
null
InChI=1S/C22H23ClF2N4O2/c1-12(2)26-28(4)14-7-8-16(18(24)9-14)20-21(13(3)27-29(20)5)31-22-17(23)10-15(30-6)11-19(22)25/h7-11H,1-6H3
BIZFJDRANLJJPJ-UHFFFAOYSA-N
COC1=CC(Cl)=C(OC2=C(N(C)N=C2C)C2=C(F)C=C(C=C2)N(C)N=C(C)C)C(F)=C1
C22H23ClF2N4O2
COC1=CC(Cl)=C(OC2=C(N(C)N=C2C)C2=C(F)C=C(C=C2)N(C)N=C(C)C)C(F)=C1
null
4-(2-chloro-6-fluoro-4-methoxyphenoxy)-5-{2-fluoro-4-[1-methyl-2-(propan-2-ylidene)hydrazin-1-yl]phenyl}-1,3-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C20H24N2O/c1-3-14-12-22-10-8-15(14)18(13-23-2)20-17(9-11-22)16-6-4-5-7-19(16)21-20/h3-7,13,15,21H,8-12H2,1-2H3/b14-3-,18-13?
BIZHEIKVUXCCTL-YVGINYONSA-N
COC=C1C2CCN(C\C2=C\C)CCC2=C1NC1=CC=CC=C21
C20H24N2O
null
null
(16E)-16-ethylidene-2-(methoxymethylidene)-4,14-diazatetracyclo[12.2.2.0³,¹¹.0⁵,¹⁰]octadeca-3(11),5,7,9-tetraene
null
null
null
InChI=1S/C24H19Cl4NO5/c1-31-17-6-7-21(29-14-17)23(30)15-2-4-16(5-3-15)33-10-11-34-24-19(25)12-18(13-20(24)26)32-9-8-22(27)28/h2-8,12-14H,9-11H2,1H3
BIZKCXCITJHFLO-UHFFFAOYSA-N
COC1=CC=C(N=C1)C(=O)C1=CC=C(OCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
C24H19Cl4NO5
null
null
2-[4-(2-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}ethoxy)benzoyl]-5-methoxypyridine
null
null
null
InChI=1S/C29H21F3N6O2/c1-37-26-22(16-34-37)25-23(24(35-26)19-8-5-9-20(14-19)29(30,31)32)28(40)38(36-25)21-12-10-18(11-13-21)27(39)33-15-17-6-3-2-4-7-17/h2-14,16,36H,15H2,1H3,(H,33,39)
BIZLOZVLTWAKGE-UHFFFAOYSA-N
CN1C2=NC(=C3C(=C2C=N1)NN(C3=O)C4=CC=C(C=C4)C(=O)NCC5=CC=CC=C5)C6=CC(=CC=C6)C(F)(F)F
C29H21F3N6O2
CN1C2=NC(=C3C(=C2C=N1)NN(C3=O)C4=CC=C(C=C4)C(=O)NCC5=CC=CC=C5)C6=CC(=CC=C6)C(F)(F)F
N-benzyl-4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzamide
N-benzyl-4-{10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentaazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7,11-tetraen-4-yl}benzamide
null
null
null
InChI=1S/C18H14F4N2S/c1-2-11-7-23-8-15(17-9-24-10-25-17)14(11)5-12-3-4-13(6-16(12)19)18(20,21)22/h3-4,6-10H,2,5H2,1H3
BIZRIHDHLDFHLE-UHFFFAOYSA-N
CCC1=C(CC2=C(F)C=C(C=C2)C(F)(F)F)C(=CN=C1)C1=CN=CS1
C18H14F4N2S
null
null
3-ethyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-(1,3-thiazol-5-yl)pyridine
null
null
null
InChI=1S/C22H25N5O3S/c1-3-15-4-5-18-19(10-15)31-21(25-18)27(13-16-11-23-14-24-12-16)20(28)17-6-8-26(9-7-17)22(29)30-2/h4-5,10-12,14,17H,3,6-9,13H2,1-2H3
BIZSAENKEVGXGH-UHFFFAOYSA-N
CCC1=CC2=C(C=C1)N=C(S2)N(CC3=CN=CN=C3)C(=O)C4CCN(CC4)C(=O)OC
C22H25N5O3S
CCC1=CC2=C(C=C1)N=C(S2)N(CC3=CN=CN=C3)C(=O)C4CCN(CC4)C(=O)OC
methyl 4-[(6-ethyl-1,3-benzothiazol-2-yl)-(pyrimidin-5-ylmethyl)carbamoyl]piperidine-1-carboxylate
methyl 4-[(6-ethyl-1,3-benzothiazol-2-yl)[(pyrimidin-5-yl)methyl]carbamoyl]piperidine-1-carboxylate
null
null
null
InChI=1S/C14H20BNO6/c1-4-12(17)20-15(21-13(18)5-2,22-14(19)6-3)16-10-8-7-9-11-16/h7-11H,4-6H2,1-3H3
BIZXZNHXHQSKAN-UHFFFAOYSA-N
CCC(=O)[O-][B+3]([O-]C(=O)CC)([O-]C(=O)CC)[N]1=CC=CC=C1
C14H20BNO6
null
null
bis(propanoyloxido)(1λ⁵-pyridin-1-yl)-λ¹-boranetriiumyl propanoate
null
null
null
InChI=1S/C31H33N5O4/c1-34(30(38)20-35-14-6-3-7-15-35)24-12-10-21(11-13-24)16-28(37)27-19-29(40-2)33-36(27)26-18-23-9-5-4-8-22(23)17-25(26)31(32)39/h4-5,8-13,17-19H,3,6-7,14-16,20H2,1-2H3,(H2,32,39)
BIZYUWHRUOOLPX-UHFFFAOYSA-N
COC1=NN(C(=C1)C(=O)CC1=CC=C(C=C1)N(C)C(=O)CN1CCCCC1)C1=CC2=C(C=CC=C2)C=C1C(N)=O
C31H33N5O4
null
null
3-[3-methoxy-5-(2-{4-[N-methyl-2-(piperidin-1-yl)acetamido]phenyl}acetyl)-1H-pyrazol-1-yl]naphthalene-2-carboxamide
null
null
null
InChI=1S/C44H26N4O.Cu/c49-44-41-30-19-11-10-18-29(30)40-36-25-23-34(47-36)38(27-14-6-2-7-15-27)32-21-20-31(45-32)37(26-12-4-1-5-13-26)33-22-24-35(46-33)39(43(44)48-42(40)41)28-16-8-3-9-17-28;/h1-25,49H;/q-2;+2
BIZZIWZWIQLEDD-UHFFFAOYSA-N
OC1=C2C3=CC=CC=C3C3=C2[N]2=C1C(=C1C=CC4=C(C5=[N]6C(C=C5)=C(C5=CC=C3[N-]5[Cu++]26[N-]14)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 |c:1,5,7,10,13,18,25,27,44,46,51,53,58,60,t:3,16,20,22,29,31,42,49,56,(2.75,10.67,;4.28,10.51,;5.46,11.64,;6.18,13.09,;5.61,14.52,;6.56,15.73,;8.08,15.51,;8.66,14.09,;7.71,12.87,;7.93,11.27,;6.63,1...
C44H26CuN4O
null
null
null
null
null
null
InChI=1S/C21H30N4O/c1-16-14-18(26-13-5-8-25-11-9-24(3)10-12-25)15-17(2)21(16)19-6-4-7-20(22)23-19/h4,6-7,14-15H,5,8-13H2,1-3H3,(H2,22,23)
BJAABLGUDWORDO-UHFFFAOYSA-N
CC1=CC(=CC(=C1C2=NC(=CC=C2)N)C)OCCCN3CCN(CC3)C
C21H30N4O
CC1=CC(=CC(=C1C2=NC(=CC=C2)N)C)OCCCN3CCN(CC3)C
6-[2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridin-2-amine
6-{2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}pyridin-2-amine
{"alternativeParents":["CHEMONTID:0004209","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003358","CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002317","intermediateNodes":[...
{"ca":1,"cn":4,"ep":1,"jp":8,"no":1,"us":2,"wo":3}
null
InChI=1S/C21H15ClN6O/c22-15-11-19(21-24-26-27-25-21)28(12-15)16-7-5-14(6-8-16)13-29-20-9-10-23-18-4-2-1-3-17(18)20/h1-12H,13H2,(H,24,25,26,27)
BJABUYOZMVUEEM-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=CC=N2)OCC3=CC=C(C=C3)N4C=C(C=C4C5=NNN=N5)Cl
C21H15ClN6O
C1=CC=C2C(=C1)C(=CC=N2)OCC3=CC=C(C=C3)N4C=C(C=C4C5=NNN=N5)Cl
4-[[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methoxy]quinoline
4-({4-[4-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrrol-1-yl]phenyl}methoxy)quinoline
{"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002334","intermediateNodes":[],"kingdom":"CHEMONT...
{"wo":1}
null
InChI=1S/C29H37ClN4O3/c30-23-11-9-21(10-12-23)16-22-6-5-15-34(18-22)28(35)26-19-37-20-27(26)32-29(36)31-24-7-4-8-25(17-24)33-13-2-1-3-14-33/h4,7-12,17,22,26-27H,1-3,5-6,13-16,18-20H2,(H2,31,32,36)
BJACUFQSEQHADU-UHFFFAOYSA-N
ClC1=CC=C(CC2CCCN(C2)C(=O)C2COCC2NC(=O)NC2=CC(=CC=C2)N2CCCCC2)C=C1
C29H37ClN4O3
null
null
3-(4-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}oxolan-3-yl)-1-[3-(piperidin-1-yl)phenyl]urea
null
null
null
InChI=1S/C8H10N2O2/c1-3-9-4-5-10(6-9)7(2)8(11)12/h3-7H,1H2,2H3
BJAGENNGVYNRNY-UHFFFAOYSA-N
CC(C([O-])=O)[N+]1=CN(C=C)C=C1
C8H10N2O2
null
null
3-(1-carboxylatoethyl)-1-ethenyl-1H-imidazol-3-ium
null
null
null
InChI=1S/C23H15F3N10O3/c24-23(25,26)35-11-31-34-36(35)16-7-2-1-6-15(16)13-9-29-22(30-10-13)33-20(38)18-17(32-21(39-18)19(28)37)12-4-3-5-14(27)8-12/h1-11H,27H2,(H2-,28,29,30,33,34,37,38)/p+1
BJAISTIONAGINQ-UHFFFAOYSA-O
NC(=O)C1=NC(=C(O1)C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[N+]1=NN=CN1C(F)(F)F)C1=CC(N)=CC=C1
C23H16F3N10O3
null
null
2-(2-{2-[4-(3-aminophenyl)-2-carbamoyl-1,3-oxazole-5-amido]pyrimidin-5-yl}phenyl)-1-(trifluoromethyl)-1H-1,2λ⁵,3,4-tetrazol-2-ylium
null
null
null
InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)31-15-11(23)8(20)5(2)29-18(15)30-14-9(21)6(3)27-16(26)13(14)25/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1/i12+1,15+1
BJAJSBJJXYAWJW-QGOAQTOASA-N
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[13C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[13C@H]2O)[C@H]1O
C18H32O13
null
null
(2R,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl(3-¹³C)oxan-2-yl]oxy}(3-¹³C)oxan-2-yl]oxy}-6-methyloxane-2,3,5-triol
null
null
null
InChI=1S/C20H17F3I3N3O2S/c1-4-32(31)19-17(27-16-8-14(20(21,22)23)15(26)9-28(16)19)29(10(2)3)18(30)11-5-12(24)7-13(25)6-11/h5-10H,4H2,1-3H3
BJAWTRRTJDGYDD-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=C(C(I)=CN12)C(F)(F)F)N(C(C)C)C(=O)C1=CC(I)=CC(I)=C1
C20H17F3I3N3O2S
null
null
N-[3-(ethanesulfinyl)-6-iodo-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-diiodo-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C13H14N2O2S/c1-3-17-10-4-7-5-11-12(15-13(14)18-11)8(7)6-9(10)16-2/h4,6H,3,5H2,1-2H3,(H2,14,15)
BJAYOIRTNBJSLY-UHFFFAOYSA-N
CCOC1=C(C=C2C(=C1)CC3=C2N=C(S3)N)OC
C13H14N2O2S
CCOC1=C(C=C2C(=C1)CC3=C2N=C(S3)N)OC
6-ethoxy-7-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-amine
6-ethoxy-5-methoxy-8H-indeno[1,2-d][1,3]thiazol-2-amine
null
null
null
InChI=1S/C20H22O/c1-6-15-8-11-17(12-9-15)21-19-14-16(7-2)10-13-18(19)20(3,4)5/h2,8-14H,6H2,1,3-5H3
BJBCFTQHTVFQHT-UHFFFAOYSA-N
CCC1=CC=C(OC2=C(C=CC(=C2)C#C)C(C)(C)C)C=C1
C20H22O
CCC1=CC=C(OC2=C(C=CC(=C2)C#C)C(C)(C)C)C=C1
1-tert-butyl-2-(4-ethylphenoxy)-4-ethynylbenzene
1-tert-butyl-2-(4-ethylphenoxy)-4-ethynylbenzene
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0002811","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004478","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004155","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004155",...
{"us":4}
null
InChI=1S/C16H12BrClF2N2O3/c17-10-6-21-15(22-7-10)25-12-3-1-2-11(18)13(12)14(23)24-8-9-4-16(19,20)5-9/h1-3,6-7,9H,4-5,8H2
BJBFIFSHHAWPHM-UHFFFAOYSA-N
FC1(F)CC(COC(=O)C2=C(OC3=NC=C(Br)C=N3)C=CC=C2Cl)C1
C16H12BrClF2N2O3
null
null
(3,3-difluorocyclobutyl)methyl 2-[(5-bromopyrimidin-2-yl)oxy]-6-chlorobenzoate
null
null
null
InChI=1S/C18H17F4N3OS/c1-11-9-12(18(20,21)22)10-15(23-11)25-7-8-27-17(25)16(26)24(2)14-5-3-13(19)4-6-14/h3-6,9-10,17H,7-8H2,1-2H3/t17-/m0/s1
BJBFLEISYNMMNW-KRWDZBQOSA-N
CN(C(=O)[C@@H]1SCCN1C1=CC(=CC(C)=N1)C(F)(F)F)C1=CC=C(F)C=C1
C18H17F4N3OS
CN(C(=O)C1SCCN1C1=CC(=CC(C)=N1)C(F)(F)F)C1=CC=C(F)C=C1
null
(2S)-N-(4-fluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazolidine-2-carboxamide
null
null
null
InChI=1S/C19H25NO4/c1-2-22-17(21)18(10-5-11-19(18)23-12-13-24-19)16-9-8-14-6-3-4-7-15(14)20-16/h3-4,6-7,16,20H,2,5,8-13H2,1H3
BJBJVBWJMIPVGP-UHFFFAOYSA-N
CCOC(=O)C1(CCCC11OCCO1)C1CCC2=CC=CC=C2N1
C19H25NO4
null
null
ethyl 6-(1,2,3,4-tetrahydroquinolin-2-yl)-1,4-dioxaspiro[4.4]nonane-6-carboxylate
null
null
null
InChI=1S/C15H16FNO3/c1-4-10-8-15(10,9(2)18)14(19)17-11-5-6-13(20-3)12(16)7-11/h4-7,10H,1,8H2,2-3H3,(H,17,19)/t10-,15+/m0/s1
BJBLBPPBWTYKAD-PJJZDBKBSA-N
COC1=C(F)C=C(NC(=O)[C@]2(C[C@@H]2C=C)C(C)=O)C=C1
C15H16FNO3
null
null
(1S,2R)-1-acetyl-2-ethenyl-N-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
null
null
null
InChI=1S/C27H21BrN4O3S/c1-18-10-12-23(13-11-18)36(34,35)32-17-25(24-15-20(28)16-29-26(24)32)19-6-5-9-22(14-19)31-27(33)30-21-7-3-2-4-8-21/h2-17H,1H3,(H2,30,31,33)
BJBONCFKZYMQQQ-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C=C(C2=CC(Br)=CN=C12)C1=CC(NC(=O)NC2=CC=CC=C2)=CC=C1
C27H21BrN4O3S
null
null
3-{3-[5-bromo-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl}-1-phenylurea
null
null
null
InChI=1S/C17H18N2O5/c1-11(20)6-5-9-19-15(12-7-3-4-8-14(12)24-2)18-10-13(16(19)21)17(22)23/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,22,23)
BJBPOAGCPPGFRS-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NC=C(C(O)=O)C(=O)N1CCCC(C)=O
C17H18N2O5
null
null
2-(2-methoxyphenyl)-6-oxo-1-(4-oxopentyl)-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C25H20N2O2/c1-29-25(28)20-4-2-3-16(11-20)12-21-15-27-24-14-19(7-8-22(21)24)18-6-5-17-9-10-26-23(17)13-18/h2-11,13-15,26-27H,12H2,1H3
BJBSJWAMJNVAJR-UHFFFAOYSA-N
COC(=O)C1=CC=CC(CC2=CNC3=CC(=CC=C23)C2=CC=C3C=CNC3=C2)=C1
C25H20N2O2
null
null
methyl 3-({1H,1'H-[6,6'-biindol]-3-yl}methyl)benzoate
null
null
null
InChI=1S/C31H41NO17/c1-14(33)40-12-22-26(28(44-18(5)37)27(43-17(4)36)24(47-22)21-9-10-32(8)11-21)49-31-30(46-20(7)39)29(45-19(6)38)25(42-16(3)35)23(48-31)13-41-15(2)34/h9-11,22-31H,12-13H2,1-8H3/t22-,23-,24+,25-,26-,27+,28+,29+,30-,31-/m1/s1
BJBVPTFOUSELPR-XHDKPKNQSA-N
CN1C=CC(=C1)[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
C31H41NO17
CN1C=CC(=C1)C1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(1-methylpyrrol-3-yl)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
[(2R,3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-(1-methyl-1H-pyrrol-3-yl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C19H14F4N4O5S/c1-9(28)27(2)8-13-25-26-18(32-13)24-16(29)10-5-6-11(19(21,22)23)15(14(10)20)33-17(30)12-4-3-7-31-12/h3-7H,8H2,1-2H3,(H,24,26,29)
BJBVSLIRHYBSPA-UHFFFAOYSA-N
CN(CC1=NN=C(NC(=O)C2=C(F)C(SC(=O)C3=CC=CO3)=C(C=C2)C(F)(F)F)O1)C(C)=O
C19H14F4N4O5S
null
null
2-fluoro-3-(furan-2-carbonylsulfanyl)-N-{5-[(N-methylacetamido)methyl]-1,3,4-oxadiazol-2-yl}-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C17H18Cl2N2O2/c1-11-2-5-14(9-20-11)13-6-3-12(4-7-13)8-15(10-22)21-17(23)16(18)19/h2-7,9,15-16,22H,8,10H2,1H3,(H,21,23)/t15-/m0/s1
BJBVSSPGMIDSDW-HNNXBMFYSA-N
CC1=NC=C(C=C1)C2=CC=C(C=C2)C[C@@H](CO)NC(=O)C(Cl)Cl
C17H18Cl2N2O2
CC1=NC=C(C=C1)C2=CC=C(C=C2)CC(CO)NC(=O)C(Cl)Cl
2,2-dichloro-N-[(2S)-1-hydroxy-3-[4-(6-methylpyridin-3-yl)phenyl]propan-2-yl]acetamide
2,2-dichloro-N-[(2S)-1-hydroxy-3-[4-(6-methylpyridin-3-yl)phenyl]propan-2-yl]acetamide
null
null
null
InChI=1S/C18H15ClN2OS2/c1-20(12-6-4-3-5-7-12)17(23)15-16(22)13-10-11(19)8-9-14(13)21(2)18(15)24/h3-10,22H,1-2H3
BJBVUWHMKXHLLU-UHFFFAOYSA-N
CN(C(=S)C1=C(O)C2=CC(Cl)=CC=C2N(C)C1=S)C1=CC=CC=C1
C18H15ClN2OS2
null
null
6-chloro-4-hydroxy-N,1-dimethyl-N-phenyl-2-sulfanylidene-1,2-dihydroquinoline-3-carbothioamide
null
{"ca":1,"wo":1}
null
InChI=1S/C25H25Br2NO7/c1-3-8-18(9-4-2)22(29)34-24(23(30)32-15-16-10-6-5-7-11-16)35-25(31)33-21-19(26)12-17(14-28)13-20(21)27/h5-7,10-13,18,24H,3-4,8-9,15H2,1-2H3
BJBZARJFEVWFRZ-UHFFFAOYSA-N
CCCC(CCC)C(=O)OC(OC(=O)OC1=C(Br)C=C(C=C1Br)C#N)C(=O)OCC1=CC=CC=C1
C25H25Br2NO7
null
null
2-(benzyloxy)-1-{[(2,6-dibromo-4-cyanophenoxy)carbonyl]oxy}-2-oxoethyl 2-propylpentanoate
null
null
null
InChI=1S/C17H8BrCl2F5N2O2/c1-28-5-3-6(8(19)7(4-5)29-2)14-16(18)26-17(20)27(14)15-12(24)10(22)9(21)11(23)13(15)25/h3-4H,1-2H3
BJCKPGMZWSTUSR-UHFFFAOYSA-N
COC1=CC(C2=C(Br)N=C(Cl)N2C2=C(F)C(F)=C(F)C(F)=C2F)=C(Cl)C(OC)=C1
C17H8BrCl2F5N2O2
null
null
4-bromo-2-chloro-5-(2-chloro-3,5-dimethoxyphenyl)-1-(2,3,4,5,6-pentafluorophenyl)-1H-imidazole
null
null
null
InChI=1S/C74H114N18O24S/c1-13-35(6)57(90-69(110)56(76)34(4)5)70(111)86-49(26-42-28-77-45-17-15-14-16-44(42)45)64(105)80-36(7)61(102)79-29-54(100)78-30-55(101)89-58(38(9)95)72(113)92-60(40(11)97)73(114)91-59(39(10)96)71(112)85-48(25-41-18-20-43(98)21-19-41)66(107)84-50(27-53(75)99)67(108)87-51(31-93)68(109)81-37(8)62(10...
BJCKRJFJSATBII-WEMZELCRSA-N
[H]N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(O)=O
C74H114N18O24S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]acetamido}acetamido)-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)...
null
null
null
InChI=1S/C16H16Cl2FN3O4S/c1-7(2)10-12(23)22(15(26)20(10)4)11-9(19)5-8(17)13(27)21(11)6-16(3,18)14(24)25/h5H,6H2,1-4H3,(H,24,25)
BJCMNOATTARPEN-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C1=C(C)C)C1=C(F)C=C(Cl)C(=S)N1CC(C)(Cl)C(O)=O
C16H16Cl2FN3O4S
CN1C(=O)N(C(=O)C1=C(C)C)C1=C(F)C=C(Cl)C(=S)N1CC(C)(Cl)C(O)=O
null
2-chloro-3-{3-chloro-5-fluoro-6-[3-methyl-2,5-dioxo-4-(propan-2-ylidene)imidazolidin-1-yl]-2-sulfanylidene-1,2-dihydropyridin-1-yl}-2-methylpropanoic acid
null
null
null
InChI=1S/C17H17ClF3N3O4S/c1-3-29(26,27)14-8-11(18)4-5-12(14)23-6-7-24-13(16(23)25)9-15(22-24)28-10(2)17(19,20)21/h4-5,8-10H,3,6-7H2,1-2H3
BJCOTEDXROVRIA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(Cl)=C1)N1CCN2N=C(OC(C)C(F)(F)F)C=C2C1=O
C17H17ClF3N3O4S
null
null
5-[4-chloro-2-(ethanesulfonyl)phenyl]-2-[(1,1,1-trifluoropropan-2-yl)oxy]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C24H27N9O/c1-15(2)33-23(30-31-32-33)19-9-6-10-22(28-19)29-24(34)20-12-16-11-18(13-25-21(16)14-26-20)27-17-7-4-3-5-8-17/h6,9-15,17,27H,3-5,7-8H2,1-2H3,(H,28,29,34)
BJCPVFWXMTWYTR-UHFFFAOYSA-N
CC(C)N1N=NN=C1C1=CC=CC(NC(=O)C2=CC3=C(C=N2)N=CC(NC2CCCCC2)=C3)=N1
C24H27N9O
CC(C)N1N=NN=C1C1=CC=CC(NC(=O)C2=CC3=C(C=N2)N=CC(NC2CCCCC2)=C3)=N1
null
3-(cyclohexylamino)-N-{6-[1-(propan-2-yl)-1H-1,2,3,4-tetrazol-5-yl]pyridin-2-yl}-1,7-naphthyridine-6-carboxamide
null
null
null
InChI=1S/C28H27NO5S/c1-3-15-31-23-11-9-20(16-25(23)30-2)13-14-29-28(35)27(32-18-21-7-5-4-6-8-21)22-10-12-24-26(17-22)34-19-33-24/h1,4-12,16-17,27H,13-15,18-19H2,2H3,(H,29,35)
BJCQETUPBFPCAW-UHFFFAOYSA-N
COC1=C(OCC#C)C=CC(CCNC(=S)C(OCC2=CC=CC=C2)C2=CC=C3OCOC3=C2)=C1
C28H27NO5S
null
null
2-(2H-1,3-benzodioxol-5-yl)-2-(benzyloxy)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}ethanethioamide
null
null
null
InChI=1S/C15H9Cl2FN4O3/c16-9-4-3-8(18)6-11(9)22-14(13-10(17)2-1-5-19-13)20-15(21-22)25-7-12(23)24/h1-6H,7H2,(H,23,24)
BJCRDVGIGOPDMP-UHFFFAOYSA-N
OC(=O)COC1=NN(C(=N1)C1=C(Cl)C=CC=N1)C1=C(Cl)C=CC(F)=C1
C15H9Cl2FN4O3
OC(=O)COC1=NN(C(=N1)C1=C(Cl)C=CC=N1)C1=C(Cl)C=CC(F)=C1
null
2-{[1-(2-chloro-5-fluorophenyl)-5-(3-chloropyridin-2-yl)-1H-1,2,4-triazol-3-yl]oxy}acetic acid
null
null
null
InChI=1S/C28H43NO2Si/c1-9-13-25(20-31-32(21(2)3,22(4)5)23(6)7)28(24-14-11-10-12-15-24)29-26-16-18-27(30-8)19-17-26/h9-19,21-23,25,28-29H,20H2,1-8H3/b13-9+/t25-,28-/m1/s1
BJCUPFCFCRULIF-GGRQKPAHSA-N
COC1=CC=C(N[C@@H]([C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)\C=C\C)C2=CC=CC=C2)C=C1
C28H43NO2Si
null
null
4-methoxy-N-[(1S,2S,3E)-1-phenyl-2-({[tris(propan-2-yl)silyl]oxy}methyl)pent-3-en-1-yl]aniline
null
null
null
InChI=1S/C17H13ClN2OS/c18-13-7-5-12(6-8-13)11-22-17-10-9-15(19-20-17)14-3-1-2-4-16(14)21/h1-10,21H,11H2
BJCURSBVUUKFKB-UHFFFAOYSA-N
OC1=C(C=CC=C1)C1=CC=C(SCC2=CC=C(Cl)C=C2)N=N1
C17H13ClN2OS
null
null
2-(6-{[(4-chlorophenyl)methyl]sulfanyl}pyridazin-3-yl)phenol
null
null
null
InChI=1S/C23H20ClF2N5O2/c1-3-14-6-5-9-19(31-23(32)30(2)28-29-31)17(14)13-33-20-11-10-18(27-21(20)24)15-7-4-8-16(12-15)22(25)26/h4-12,22H,3,13H2,1-2H3
BJCWTKJGPQOQBC-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)N=C(C=C1)C1=CC(=CC=C1)C(F)F
C23H20ClF2N5O2
null
null
1-{2-[({2-chloro-6-[3-(difluoromethyl)phenyl]pyridin-3-yl}oxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H6Cl6N12O6/c25-7-1-13-8(26)2-14(7)44-20-33-37-22(38-34-20)46-16-5-12(30)18(6-11(16)29)48-24-41-39-23(40-42-24)47-17-4-9(27)15(3-10(17)28)45-21-35-31-19(43-13)32-36-21/h1-6H
BJCXJYJIJKTXNB-UHFFFAOYSA-N
ClC1=CC2=C(Cl)C=C1OC1=NN=C(OC3=CC(Cl)=C(OC4=NN=C(OC5=C(Cl)C=C(OC6=NN=C(O2)N=N6)C(Cl)=C5)N=N4)C=C3Cl)N=N1
C24H6Cl6N12O6
null
null
9,19,30,32,35,39-hexachloro-2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecaazaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]dotetraconta-1(30),3,5,8,10,13,15,18,20,23,25,28,31,33,35,37,39,41-octadecaene
null
null
null
InChI=1S/C14H8F5N3OS2/c1-20-25(7-2-3-24-6-7)8-4-9(15)11(10(16)5-8)12-21-13(23-22-12)14(17,18)19/h2-6H,1H3
BJCYVZCDBZFOHH-UHFFFAOYSA-N
CN=[S](C1=CSC=C1)C1=CC(F)=C(C2=NOC(=N2)C(F)(F)F)C(F)=C1
C14H8F5N3OS2
null
null
({3,5-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}(thiophen-3-yl)-λ⁴-sulfanylidene)(methyl)amine
null
null
null
InChI=1S/C124H217N41O33S/c1-13-67(7)97(164-120(198)124(10,11)165-119(197)98(68(8)14-2)163-113(191)84(40-44-90(131)168)149-100(178)69(9)145-104(182)80(38-28-55-140-122(135)136)157-117(195)96(66(5)6)162-112(190)79(36-21-26-53-129)152-110(188)85(43-47-95(175)176)156-105(183)75(37-27-54-139-121(133)134)146-91(169)61-143-10...
BJCYYCQPDCONNG-JDKBCFKTSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C...
C124H217N41O33S
null
null
(4S)-4-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-[(1-{[(1S,2S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}pentyl]carb...
null
null
null
InChI=1S/C21H13Cl3FN3O/c22-14-8-17(24)21(26-9-14)29-15-6-4-13(5-7-15)10-28-11-19(27-12-28)20-16(23)2-1-3-18(20)25/h1-9,11-12H,10H2
BJDBZPPSUZWQIH-UHFFFAOYSA-N
FC1=CC=CC(Cl)=C1C1=CN(CC2=CC=C(OC3=C(Cl)C=C(Cl)C=N3)C=C2)C=N1
C21H13Cl3FN3O
FC1=CC=CC(Cl)=C1C1=CN(CC2=CC=C(OC3=C(Cl)C=C(Cl)C=N3)C=C2)C=N1
null
3,5-dichloro-2-(4-{[4-(2-chloro-6-fluorophenyl)-1H-imidazol-1-yl]methyl}phenoxy)pyridine
null
null
null
InChI=1S/C70H118N22O22S2/c1-34(2)21-42(80-52(99)24-71)62(106)87-46(30-94)66(110)85-43(22-35(3)4)64(108)90-56(36(5)6)69(113)88-47(31-95)67(111)86-44(23-38-25-74-33-79-38)63(107)84-41(18-20-115-8)60(104)83-40(16-17-50(72)97)61(105)91-57(37(7)96)68(112)78-27-54(101)76-26-53(100)77-28-55(102)81-45(29-93)65(109)82-39(59(73)...
BJDNSDNJXNOUAC-RPTRFLIYSA-N
[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(C)C)[C@@H](C)O)C(N)=O)[C@@]1([H])NC(=O)N2
C70H118N22O22S2
null
null
(2S)-N-[(1S,2R)-1-{[({[({[(1S)-1-{[(1S)-5-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-1-carbamoylpentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl]-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-...
null
null
null
InChI=1S/C18H14Br2F3N3O/c1-3-4-26-17(27)11-5-9(19)6-12(20)16(11)25(2)18(26)24-15-13(22)7-10(21)8-14(15)23/h5-8H,3-4H2,1-2H3
BJDOTYNYJRLVMW-UHFFFAOYSA-N
CCCN1C(=O)C2=CC(Br)=CC(Br)=C2N(C)C1=NC1=C(F)C=C(F)C=C1F
C18H14Br2F3N3O
CCCN1C(=O)C2=CC(Br)=CC(Br)=C2N(C)C1=NC1=C(F)C=C(F)C=C1F
null
6,8-dibromo-1-methyl-3-propyl-2-[(2,4,6-trifluorophenyl)imino]-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C30H27Cl2NO3S/c1-19(2)36-30(35)29(20(3)34)28(37-23-12-8-5-9-13-23)17-25(24-15-14-22(31)16-27(24)32)26(18-33)21-10-6-4-7-11-21/h4-16,19,25-26H,17H2,1-3H3/b29-28-/t25-,26-/m1/s1
BJDPPBJBEHZWNU-VBYRIFHPSA-N
CC(C)OC(=O)C(\C(C)=O)=C(\C[C@@H]([C@H](C#N)C1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1)SC1=CC=CC=C1
C30H27Cl2NO3S
null
null
propan-2-yl (2Z,5S,6S)-2-acetyl-6-cyano-5-(2,4-dichlorophenyl)-6-phenyl-3-(phenylsulfanyl)hex-2-enoate
null
null
null
InChI=1S/C18H23ClN4O5/c1-18(7-6-14(20)24)10-27-15(28-18)11-4-5-13(19)12(8-11)9-23-16(26-3)21-22(2)17(23)25/h4-5,8,15H,6-7,9-10H2,1-3H3,(H2,20,24)
BJDSORJKKVURHT-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1CC1=CC(=CC=C1Cl)C1OCC(C)(CCC(N)=O)O1
C18H23ClN4O5
null
null
3-(2-{4-chloro-3-[(3-methoxy-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)methyl]phenyl}-4-methyl-1,3-dioxolan-4-yl)propanamide
null
null
null
InChI=1S/C24H23N3O3/c28-22-15-19(18-6-2-3-7-20(18)25-22)24(30)26-13-11-17(12-14-26)27-21-8-4-1-5-16(21)9-10-23(27)29/h1-8,15,17H,9-14H2,(H,25,28)
BJDSSPBNIJJHCL-UHFFFAOYSA-N
O=C(N1CCC(CC1)N1C(=O)CCC2=CC=CC=C12)C1=CC(=O)NC2=CC=CC=C12
C24H23N3O3
null
null
4-[4-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C16H7ClF4N2O4/c17-7-5-22-16(23-6-7)26-9-4-8(18)13(21)12-11(9)15(27-14(12)24)25-3-1-2-10(19)20/h4-6,10,15H,3H2
BJDUJXFHXWUNTN-UHFFFAOYSA-N
FC(F)C#CCOC1OC(=O)C2=C(F)C(F)=CC(OC3=NC=C(Cl)C=N3)=C12
C16H7ClF4N2O4
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-[(4,4-difluorobut-2-yn-1-yl)oxy]-6,7-difluoro-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C11H17N3O2.ClH/c1-7(2)3-8-11(15)14-9(4-13-8)10-5-12-6-16-10;/h5-9,13H,3-4H2,1-2H3,(H,14,15);1H/t8-,9+;/m0./s1
BJDULJFVVZTRFN-OULXEKPRSA-N
Cl.CC(C)C[C@@H]1NC[C@@H](NC1=O)C1=CN=CO1
C11H18ClN3O2
null
null
(3S,6R)-3-(2-methylpropyl)-6-(1,3-oxazol-5-yl)piperazin-2-one hydrochloride
null
null
null
InChI=1S/C21H28BNO4/c1-14(24)25-13-21(8-9-21)11-15-12-23-18-7-6-16(10-17(15)18)22-26-19(2,3)20(4,5)27-22/h6-7,10,12,23H,8-9,11,13H2,1-5H3
BJDXEMSPDWPBIZ-UHFFFAOYSA-N
CC(=O)OCC1(CC2=CNC3=CC=C(C=C23)B2OC(C)(C)C(C)(C)O2)CC1
C21H28BNO4
null
null
(1-{[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methyl}cyclopropyl)methyl acetate
null
null
null
InChI=1S/C18H16BrN5O2S/c1-23-18(25)24(22-21-23)16-6-3-5-15(19)14(16)11-26-20-10-12-4-2-7-17-13(12)8-9-27-17/h2-7,10H,8-9,11H2,1H3
BJDXJVOTRYDLEK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=CC2=C3CCSC3=CC=C2)C(Br)=CC=C1
C18H16BrN5O2S
null
null
1-{3-bromo-2-[({[(2,3-dihydro-1-benzothiophen-4-yl)methylidene]amino}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H9NOS/c1-4-6(7)5(8-2)3-9-4/h3H,7H2,1-2H3
BJECHYVVZPYMSO-UHFFFAOYSA-N
CC1=C(C(=CS1)OC)N
C6H9NOS
CC1=C(C(=CS1)OC)N
4-methoxy-2-methylthiophen-3-amine
4-methoxy-2-methylthiophen-3-amine
{"alternativeParents":["CHEMONTID:0001936","CHEMONTID:0004144","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000128","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0000254","substituents":["Alkyl aryl ether","Am...
{"ca":1,"ch":1,"de":2,"gb":2,"us":1}
null
InChI=1S/C16H13N3O4/c1-19-16(21)14(15(20)12(8-17)18-19)11-5-6-23-13-7-9(22-2)3-4-10(11)13/h3-5,7,20H,6H2,1-2H3
BJEFSGNDMAWLDI-UHFFFAOYSA-N
COC1=CC=C2C(OCC=C2C2=C(O)C(=NN(C)C2=O)C#N)=C1
C16H13N3O4
null
null
4-hydroxy-5-(7-methoxy-2H-chromen-4-yl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C22H28N4O3/c1-15(2)29-20-8-6-7-18(13-20)24-14-25-19-10-9-16(3)17(11-19)12-21(26-28-5)22(27)23-4/h6-11,13-15H,12H2,1-5H3,(H,23,27)(H,24,25)/b26-21+
BJEGVEHTXHHNNH-YYADALCUSA-N
CNC(=O)C(\CC1=CC(=CC=C1C)N=CNC1=CC(OC(C)C)=CC=C1)=N\OC
C22H28N4O3
null
null
(2E)-2-(methoxyimino)-N-methyl-3-{2-methyl-5-[({N-[3-(propan-2-yloxy)phenyl]amino}methylidene)amino]phenyl}propanamide
null
null
null
InChI=1S/C29H18ClFN4O/c30-22-12-16-24(17-13-22)34-27(21-8-6-19(7-9-21)20-10-14-23(31)15-11-20)33-28-26(29(34)36)18-32-35(28)25-4-2-1-3-5-25/h1-18H
BJEHPWCUHIWNIP-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=CC=C(C=C1)C1=NC2=C(C=NN2C2=CC=CC=C2)C(=O)N1C1=CC=C(Cl)C=C1
C29H18ClFN4O
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)N(C(=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)F)C6=CC=C(C=C6)Cl
5-(4-chlorophenyl)-6-[4-(4-fluorophenyl)phenyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
5-(4-chlorophenyl)-6-{4'-fluoro-[1,1'-biphenyl]-4-yl}-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0004387","CHEMONTID:0000291","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000...
{"jp":2,"wo":2,"cn":3,"ep":1,"ca":2,"us":1}
null
InChI=1S/C15H21FN4O3/c1-5-6-7-8-19-12(11(16)9-10(2)13(19)21)20-14(22)17(3)18(4)15(20)23/h9H,5-8H2,1-4H3
BJENFSPQOLESBV-UHFFFAOYSA-N
CCCCCN1C(=O)C(C)=CC(F)=C1N1C(=O)N(C)N(C)C1=O
C15H21FN4O3
null
null
4-(3-fluoro-5-methyl-6-oxo-1-pentyl-1,6-dihydropyridin-2-yl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
null
null
null
InChI=1S/C46H73N11O15S/c1-8-24(6)37(46(71)72)57-42(67)30(20-34(61)62)54-40(65)28(18-25-12-10-9-11-13-25)52-39(64)27(16-17-73-7)51-45(70)36(23(4)5)56-41(66)29(19-33(48)60)53-43(68)31(21-58)55-38(63)26(14-15-32(47)59)50-44(69)35(49)22(2)3/h9-13,22-24,26-31,35-37,58H,8,14-21,49H2,1-7H3,(H2,47,59)(H2,48,60)(H,50,69)(H,51,7...
BJEOQOGKPJHRKB-OIIBYMTCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)C(C)C)C(O)=O
C46H73N11O15S
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-3-carboxypropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C60H43N4.Ir/c1-60(2,3)59-33-29-46(40-64-59)58-32-28-45(39-63-58)52-22-12-15-25-55(52)49-35-47(53-23-13-10-20-50(53)43-26-30-56(61-37-43)41-16-6-4-7-17-41)34-48(36-49)54-24-14-11-21-51(54)44-27-31-57(62-38-44)42-18-8-5-9-19-42;/h4-16,18,20-28,30-40H,1-3H3;/q-3;+3
BJEPTJXJQFARAQ-UHFFFAOYSA-N
C12=CC=C3C4=CC=CC=C4C4=CC5=CC(C6=CC=CC=C6C6=CC=C7[N]([Ir+3]8([C-]9=CC=CC=C79)([C-]7=CC=CC=C7C7=CC=C(C9=CC=CC=C59)C=[N]87)([C-]5=CC(C(C)(C)C)=NC=C15)[N]2=C3)=C6)=C4
C60H43IrN4
null
null
null
null
null
null
InChI=1S/C31H26BrN5O3S3/c1-40-24-13-9-22(10-14-24)28-18-27(21-7-11-23(32)12-8-21)35-37(28)31-34-26-16-15-25(17-29(26)42-31)43(38,39)36-30(41)33-19-20-5-3-2-4-6-20/h2-17,28H,18-19H2,1H3,(H2,33,36,41)
BJEQTEXHORMYEP-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1CC(=NN1C1=NC2=CC=C(C=C2S1)[S](=O)(=O)NC(=S)NCC1=CC=CC=C1)C1=CC=C(Br)C=C1
C31H26BrN5O3S3
null
null
1-benzyl-3-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-benzothiazol-6-yl}sulfonyl)thiourea
null
null
null
InChI=1S/C29H23FN4O2/c30-25-11-4-20(5-12-25)3-6-24-18-26(34-29(36)33-17-15-21-2-1-16-32-19-21)13-14-27(24)22-7-9-23(10-8-22)28(31)35/h1-2,4-5,7-14,16,18-19H,15,17H2,(H2,31,35)(H2,33,34,36)
BJEUCGRTGUKYLX-UHFFFAOYSA-N
C1=CC(=CN=C1)CCNC(=O)NC2=CC(=C(C=C2)C3=CC=C(C=C3)C(=O)N)C#CC4=CC=C(C=C4)F
C29H23FN4O2
C1=CC(=CN=C1)CCNC(=O)NC2=CC(=C(C=C2)C3=CC=C(C=C3)C(=O)N)C#CC4=CC=C(C=C4)F
4-[2-[2-(4-fluorophenyl)ethynyl]-4-(2-pyridin-3-ylethylcarbamoylamino)phenyl]benzamide
2'-[2-(4-fluorophenyl)ethynyl]-4'-({[2-(pyridin-3-yl)ethyl]carbamoyl}amino)-[1,1'-biphenyl]-4-carboxamide
null
null
null
InChI=1S/C26H24F2N4/c1-3-11-31-23-16-24-22(15-21(23)29-25(31)17-7-5-9-19(27)13-17)30-26(32(24)12-4-2)18-8-6-10-20(28)14-18/h5-10,13-16H,3-4,11-12H2,1-2H3
BJEWJRPXCJOPEZ-UHFFFAOYSA-N
CCCN1C2=CC3=C(C=C2N=C1C1=CC(F)=CC=C1)N=C(N3CCC)C1=CC(F)=CC=C1
C26H24F2N4
CCCN1C2=CC3=C(C=C2N=C1C4=CC(=CC=C4)F)N=C(N3CCC)C5=CC(=CC=C5)F
2,6-bis(3-fluorophenyl)-1,7-dipropylimidazo[4,5-f]benzimidazole
5,11-bis(3-fluorophenyl)-6,10-dipropyl-4,6,10,12-tetraazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,11-pentaene
null
null
null
InChI=1S/C50H45N4O.Pt/c1-49(2,3)40-30-41(47(55)42(31-40)50(4,5)6)48-53-46-44(54(48)7)23-25-52-45(46)39-27-37(33-16-12-9-13-17-33)26-38(28-39)43-29-36(22-24-51-43)35-20-18-34(19-21-35)32-14-10-8-11-15-32;/h8-27,29-31,55H,1-7H3;/q-1;+2/p-1
BJFCCOCLZYTLEE-UHFFFAOYSA-M
CN1C2=C3C(=NC=C2)C2=CC(=CC4=[C-]2[Pt++]2([O-]C5=C(C=C(C=C5C1=[N]32)C(C)(C)C)C(C)(C)C)[N]1=CC=C(C=C41)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C50H44N4OPt
null
null
null
null
null
null
InChI=1S/C15H18N2O4S/c1-19-14-13(9-2-3-11-12(4-9)21-8-20-11)16-5-10-6-22-7-17(10)15(14)18/h2-4,10,13-14,16H,5-8H2,1H3/t10-,13-,14+/m0/s1
BJFJOMGQIYTBRJ-BTZFHUPDSA-N
[H][C@]12CSCN1C(=O)[C@H](OC)[C@@H](NC2)C1=CC=C2OCOC2=C1
C15H18N2O4S
null
null
(6R,7S,9aS)-7-(2H-1,3-benzodioxol-5-yl)-6-methoxy-octahydro-[1,3]thiazolo[3,4-a][1,4]diazepin-5-one
null
null
null
InChI=1S/C12H16N2O/c1-13-12(15)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7,11H,4,6,8H2,1H3,(H2,13,14,15)/t11-/m0/s1
BJFLSRMQMPBMDG-NSHDSACASA-N
CNC(=O)N[C@H]1CCCC2=CC=CC=C12
C12H16N2O
CNC(=O)NC1CCCC2=CC=CC=C12
1-methyl-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
3-methyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
{"alternativeParents":["CHEMONTID:0000517","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000048","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Tetralin","Urea","Organic nitrogen...
{"gb":1,"us":4}
null
InChI=1S/C26H33N5O6S/c1-25(2)22(33)31(24(35)29(25)4)13-20(21(32)28-36)30-12-11-26(3,23(30)34)10-9-17-5-7-19(8-6-17)37-14-18-15-38-16-27-18/h5-8,15-16,20,36H,9-14H2,1-4H3,(H,28,32)/t20-,26?/m1/s1
BJFMSEFGRWQUKM-TUHVGIAZSA-N
CN1C(=O)N(C[C@@H](N2CCC(C)(CCC3=CC=C(OCC4=CSC=N4)C=C3)C2=O)C(=O)NO)C(=O)C1(C)C
C26H33N5O6S
CN1C(=O)N(CC(N2CCC(C)(CCC3=CC=C(OCC4=CSC=N4)C=C3)C2=O)C(=O)NO)C(=O)C1(C)C
null
(2R)-N-hydroxy-2-[3-methyl-2-oxo-3-(2-{4-[(1,3-thiazol-4-yl)methoxy]phenyl}ethyl)pyrrolidin-1-yl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
null
null
null
InChI=1S/C22H37ClN4O4/c1-10-22(11-2)14-25(8)18(28)27(17(22)30-19(29)31-20(3,4)5)16-12-15(26(9)24-16)21(6,7)13-23/h12,17H,10-11,13-14H2,1-9H3
BJFRFELUWZTRIN-UHFFFAOYSA-N
CCC1(CC)CN(C)C(=O)N(C1OC(=O)OC(C)(C)C)C1=NN(C)C(=C1)C(C)(C)CCl
C22H37ClN4O4
null
null
tert-butyl 3-[5-(1-chloro-2-methylpropan-2-yl)-1-methyl-1H-pyrazol-3-yl]-5,5-diethyl-1-methyl-2-oxo-1,3-diazinan-4-yl carbonate
null
null
null
InChI=1S/C20H19Br2ClN4O3/c1-3-7-29-17-9-12(2)24-19(23)18(17)20(28)25-27(11-14-6-8-30-26-14)16-5-4-13(21)10-15(16)22/h4-6,8-10H,3,7,11H2,1-2H3,(H,25,28)
BJFTXCPQVNPWLR-UHFFFAOYSA-N
CCCOC1=CC(C)=NC(Cl)=C1C(=O)NN(CC1=NOC=C1)C1=C(Br)C=C(Br)C=C1
C20H19Br2ClN4O3
CCCOC1=CC(C)=NC(Cl)=C1C(=O)NN(CC1=NOC=C1)C1=C(Br)C=C(Br)C=C1
null
2-chloro-N'-(2,4-dibromophenyl)-6-methyl-N'-[(1,2-oxazol-3-yl)methyl]-4-propoxypyridine-3-carbohydrazide
null
null
null
InChI=1S/C16H13N3O2/c1-9-6-7-13-12(8-9)16(21)19-14(17-13)10-4-2-3-5-11(10)15(20)18-19/h2-8,14,17H,1H3,(H,18,20)
BJFWSQYBEPDDFC-UHFFFAOYSA-N
CC1=CC2=C(C=C1)NC3C4=CC=CC=C4C(=O)NN3C2=O
C16H13N3O2
CC1=CC2=C(C=C1)NC3C4=CC=CC=C4C(=O)NN3C2=O
10-methyl-13,13a-dihydro-6H-quinazolino[2,3-a]phthalazine-5,8-dione
2-methyl-5a,10,11,13-tetrahydro-5H-5,11,12-triazatetraphene-10,13-dione
null
null
null
InChI=1S/C19H19F4N5O4/c1-2-26-8-7-11(16-12(20)9-27(25-16)10-19(21,22)23)15(18(26)30)17(29)24-13-5-3-4-6-14(13)28(31)32/h3-6,9,11,15H,2,7-8,10H2,1H3,(H,24,29)
BJGDEHNMBTXACJ-UHFFFAOYSA-N
CCN1CCC(C(C(=O)NC2=C(C=CC=C2)[N](=O)=O)C1=O)C1=NN(CC(F)(F)F)C=C1F
C19H19F4N5O4
null
null
1-ethyl-4-[4-fluoro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]-N-(2-nitrophenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C20H25N7O3/c1-11(2)23-20-24-12(3)8-15(25-20)19-26-18(27-30-19)14-6-4-13(5-7-14)16(28)10-22-17(29)9-21/h4-8,11,16,28H,9-10,21H2,1-3H3,(H,22,29)(H,23,24,25)
BJGDTYAHFGSROE-UHFFFAOYSA-N
CC(C)NC1=NC(C)=CC(=N1)C1=NC(=NO1)C1=CC=C(C=C1)C(O)CNC(=O)CN
C20H25N7O3
CC1=NC(=NC(=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(CNC(=O)CN)O)NC(C)C
2-amino-N-[2-hydroxy-2-[4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]acetamide
2-amino-N-{2-hydroxy-2-[4-(5-{6-methyl-2-[(propan-2-yl)amino]pyrimidin-4-yl}-1,2,4-oxadiazol-3-yl)phenyl]ethyl}acetamide
null
{"ca":1,"ep":2,"us":1,"wo":2}
null
InChI=1S/C12H11N2O3.C5H5.Fe/c1-17-8-10-3-2-4-11(10)9-5-6-12(13-7-9)14(15)16;1-2-4-5-3-1;/h2-7H,8H2,1H3;1-5H;/q2*-1;+2
BJGHITNMCCSWFF-UHFFFAOYSA-N
[Fe++]123456789[CH-]%10[CH]1=[CH]2[CH]3=[CH]4%10.C(OC)[C-]51[C]6(C2=CN=C([N](=O)=O)C=C2)=[CH]7[CH]8=[CH]91
C17H16FeN2O3
[Fe++]123456789[CH-]%10[CH]1=[CH]2[CH]3=[CH]4%10.C(OC)[C-]51[C]6(C2=CN=C(N(=O)=O)C=C2)=[CH]7[CH]8=[CH]91
null
6'-(methoxymethyl)-5'-(6-nitropyridin-3-yl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C18H15ClF2N4O4/c1-3-24-17(27)10(7-22-24)15(26)14-18(28)25(13(8-29-2)16(19)23-14)12-5-4-9(20)6-11(12)21/h4-7,27H,3,8H2,1-2H3
BJGINRXWXXXXHR-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC(Cl)=C(COC)N(C2=O)C2=C(F)C=C(F)C=C2)=C1O
C18H15ClF2N4O4
null
null
5-chloro-1-(2,4-difluorophenyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-(methoxymethyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C16H18ClN7O5S.C15H9F6N3OS/c1-4-5-9-6-7-10-18-13(17)14(24(10)22-9)30(26,27)23-16(25)21-15-19-11(28-2)8-12(20-15)29-3;1-8-13(25-11-6-12(26-7-11)15(19,20)21)23-24(22-8)10-4-2-9(3-5-10)14(16,17)18/h6-8H,4-5H2,1-3H3,(H2,19,20,21,23,25);2-7H,1H3
BJGKQBKLXUXEDZ-UHFFFAOYSA-N
CC1=NN(N=C1OC1=CSC(=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F.CCCC1=NN2C(C=C1)=NC(Cl)=C2[S](=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1
C31H27ClF6N10O6S2
null
null
3-({2-chloro-6-propylimidazo[1,2-b]pyridazin-3-yl}sulfonyl)-1-(4,6-dimethoxypyrimidin-2-yl)urea; 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-{[5-(trifluoromethyl)thiophen-3-yl]oxy}-2H-1,2,3-triazole
null
null
null
InChI=1S/C19H20F5NO3S/c1-12-9-25-10-15(29(26,27)11-18(20,21)22)16(12)19(23,24)13-5-7-14(8-6-13)28-17(2,3)4/h5-10H,11H2,1-4H3
BJGNBAFZFZZGCE-UHFFFAOYSA-N
CC1=C(C(=CN=C1)[S](=O)(=O)CC(F)(F)F)C(F)(F)C1=CC=C(OC(C)(C)C)C=C1
C19H20F5NO3S
null
null
4-{[4-(tert-butoxy)phenyl]difluoromethyl}-3-methyl-5-(2,2,2-trifluoroethanesulfonyl)pyridine
null
null
null
InChI=1S/C17H12FNO/c18-16-10-4-3-8-14(16)13-7-1-2-9-15(13)17-11-5-6-12-19(17)20/h1-12H
BJGSXCPGARRJAE-UHFFFAOYSA-N
FC1=C(C=CC=C1)C1=C(C=CC=C1)C1=CC=CC=[N]1=O
C17H12FNO
null
null
2-{2'-fluoro-[1,1'-biphenyl]-2-yl}-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C24H13Cl3FN3O2S.C6H10N6/c25-15-4-5-18(19(28)10-15)13-7-14(9-16(26)8-13)21-22(32)30-6-2-1-3-20(30)31(23(21)33)12-17-11-29-24(27)34-17;7-4-10-5(8)12-6(11-4)9-3-1-2-3/h1-11H,12H2;3H,1-2H2,(H5,7,8,9,10,11,12)
BJGUOWHRYBIXON-UHFFFAOYSA-N
NC1=NC(NC2CC2)=NC(N)=N1.FC1=C(C=CC(Cl)=C1)C1=CC(Cl)=CC(=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Cl)S2)C1=O
C30H23Cl3FN9O2S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-{4',5-dichloro-2'-fluoro-[1,1'-biphenyl]-3-yl}-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide; N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine
null
null
null
InChI=1S/C7H14O2.C7H8O.CCl4/c1-3-4-5-6-9-7(2)8;1-6-4-2-3-5-7(6)8;2-1(3,4)5/h3-6H2,1-2H3;2-5,8H,1H3;
BJGVVGOFQKKDFM-UHFFFAOYSA-N
ClC(Cl)(Cl)Cl.CC1=C(O)C=CC=C1.CCCCCOC(C)=O
C15H22Cl4O3
null
null
2-methylphenol; pentyl acetate; tetrachloromethane
null
null
null
InChI=1S/C24H25ClN4O/c1-29-9-7-18(8-10-29)22-13-23(19-11-16(14-26)3-5-21(19)28-22)27-15-17-4-6-24(30-2)20(25)12-17/h3-6,11-13,18H,7-10,15H2,1-2H3,(H,27,28)
BJHBVEYIVGLVJS-UHFFFAOYSA-N
COC1=C(Cl)C=C(CNC2=CC(=NC3=C2C=C(C=C3)C#N)C2CCN(C)CC2)C=C1
C24H25ClN4O
null
null
4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(1-methylpiperidin-4-yl)quinoline-6-carbonitrile
null
null
null
InChI=1S/C18H13ClF5N5O5S2/c1-2-35(31,32)15-13(26-12-4-3-10(19)7-28(12)15)27-6-5-11-14(25-9-29(11)16(27)30)36(33,34)8-17(20,21)18(22,23)24/h3-7,9H,2,8H2,1H3
BJHGPNRDRBAOJS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)N1C=CC2=C(N=CN2C1=O)[S](=O)(=O)CC(F)(F)C(F)(F)F
C18H13ClF5N5O5S2
null
null
6-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1-(2,2,3,3,3-pentafluoropropanesulfonyl)-5H,6H-imidazo[1,5-c]pyrimidin-5-one
null
null
null
InChI=1S/C19H18N4O/c24-12-18-15-7-3-1-5-13(15)17(14-6-2-4-8-16(14)18)11-22-23-19-20-9-10-21-19/h1-8,11,24H,9-10,12H2,(H2,20,21,23)
BJHGRJPGJSYLFN-UHFFFAOYSA-N
OCC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=C1C=CC=C2
C19H18N4O
null
null
(10-{[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazin-1-ylidene]methyl}anthracen-9-yl)methanol
null
null
null
InChI=1S/C14H12N4O2/c1-9-7-12(13-8-15-17(2)14(13)16-9)10-3-5-11(6-4-10)18(19)20/h3-8H,1-2H3
BJHHDSPDNMCBGN-UHFFFAOYSA-N
CC1=CC(=C2C=NN(C2=N1)C)C3=CC=C(C=C3)[N+](=O)[O-]
C14H12N4O2
CC1=CC(=C2C=NN(C2=N1)C)C3=CC=C(C=C3)[N+](=O)[O-]
1,6-dimethyl-4-(4-nitrophenyl)pyrazolo[3,4-b]pyridine
1,6-dimethyl-4-(4-nitrophenyl)-1H-pyrazolo[3,4-b]pyridine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000304","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0004152","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"no":1,"tw":1,"wo":1,"ep":2,"ca":2,"us":2}
null
InChI=1S/C18H15N7O2S3/c1-27-8-11-9-28-18(22-11)24-16(26)15-13(29-12-3-2-6-19-7-12)4-5-14(23-15)30-17-20-10-21-25-17/h2-7,9-10H,8H2,1H3,(H,20,21,25)(H,22,24,26)
BJHHIPCDPPQXSO-UHFFFAOYSA-N
COCC1=CSC(=N1)NC(=O)C2=C(C=CC(=N2)SC3=NC=NN3)SC4=CN=CC=C4
C18H15N7O2S3
COCC1=CSC(=N1)NC(=O)C2=C(C=CC(=N2)SC3=NC=NN3)SC4=CN=CC=C4
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylsulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-(pyridin-3-ylsulfanyl)-6-(4H-1,2,4-triazol-3-ylsulfanyl)pyridine-2-carboxamide
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{"jp":1,"cn":2,"ep":2,"ca":1,"us":4}
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