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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
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patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C22H20BClO3/c1-21(2)22(3,4)27-23(26-21)15-11-17-16-9-13-7-5-6-8-14(13)10-19(16)25-20(17)18(24)12-15/h5-12H,1-4H3
BJTZGWLHYHCPRX-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC(Cl)=C2OC3=CC4=CC=CC=C4C=C3C2=C1
C22H20BClO3
null
null
2-{15-chloro-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-13-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C5H3NO4S.Na/c7-4(8)2-1-6-11-3(2)5(9)10;/h1H,(H,7,8)(H,9,10);
BJUAQFTWZJLDSF-UHFFFAOYSA-N
[Na].OC(=O)C1=C(C=NS1)C(O)=O
C5H3NNaO4S
null
null
1,2-thiazole-4,5-dicarboxylic acid sodium
null
null
null
InChI=1S/C19H13F3O3S/c20-19(21,22)13-9-7-12(8-10-13)17(18(23)24)25-15-5-2-1-4-14(15)16-6-3-11-26-16/h1-11,17H,(H,23,24)/t17-/m0/s1
BJUDNFGUTBXBMV-KRWDZBQOSA-N
OC(=O)[C@@H](OC1=C(C=CC=C1)C1=CC=CS1)C1=CC=C(C=C1)C(F)(F)F
C19H13F3O3S
null
null
(2S)-2-[2-(thiophen-2-yl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
null
null
null
InChI=1S/C24H26N6O2/c1-16(27-24(31)21-15-29(3)28-17(21)2)10-22-23(32-4)11-20(13-25-22)30-14-19(12-26-30)18-8-6-5-7-9-18/h5-9,11-16H,10H2,1-4H3,(H,27,31)
BJUGGOODPOIPBD-UHFFFAOYSA-N
COC1=CC(=CN=C1CC(C)NC(=O)C1=CN(C)N=C1C)N1C=C(C=N1)C1=CC=CC=C1
C24H26N6O2
null
null
N-{1-[3-methoxy-5-(4-phenyl-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C28H22F5N3O6S/c1-3-35-26(38)22(23(24(34-35)41-2)42-28(40)19-13-8-5-9-14-19)27(39)36(25(37)18-11-6-4-7-12-18)20-15-10-16-21(17-20)43(29,30,31,32)33/h4-17H,3H2,1-2H3
BJUJKCCPCIUNDL-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(=O)C2=CC=CC=C2)=C(C(=O)N(C(=O)C2=CC=CC=C2)C2=CC(=CC=C2)[S](F)(F)(F)(F)F)C1=O
C28H22F5N3O6S
null
null
1-ethyl-3-methoxy-6-oxo-5-({N-[3-(pentafluoro-λ⁶-sulfanyl)phenyl]-1-phenylformamido}carbonyl)-1,6-dihydropyridazin-4-yl benzoate
null
null
null
InChI=1S/C24H30N6O7/c1-14(2)18(27-24(34)37-10-16-7-5-4-6-8-16)22(33)36-12-17(11-35-15(3)31)9-30-13-26-19-20(30)28-23(25)29-21(19)32/h4-8,13-14,17-18H,9-12H2,1-3H3,(H,27,34)(H3,25,28,29,32)/t17?,18-/m0/s1
BJUKQRDBANVKCO-ZVAWYAOSSA-N
CC(C)[C@@H](C(=O)OCC(CN1C=NC2=C1N=C(NC2=O)N)COC(=O)C)NC(=O)OCC3=CC=CC=C3
C24H30N6O7
CC(C)C(C(=O)OCC(CN1C=NC2=C1N=C(NC2=O)N)COC(=O)C)NC(=O)OCC3=CC=CC=C3
[2-(acetyloxymethyl)-3-(2-amino-6-oxo-1H-purin-9-yl)propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
3-(acetyloxy)-2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methyl]propyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
null
{"ep":2,"wo":1}
null
InChI=1S/C44H27Cl3N4O9S4/c45-61(52,53)29-9-1-25(2-10-29)41-33-17-19-35(48-33)42(26-3-11-30(12-4-26)62(46,54)55)37-21-23-39(50-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(51-40)43(36-20-18-34(41)49-36)27-5-13-31(14-6-27)63(47,56)57/h1-24,48,51H,(H,58,59,60)/b41-33?,41-34-,42-35?,42-37-,43-36?,43-38-,44-39?,44-40-
BJUMCCLWBZHTBT-BRAWTTBFSA-N
O[S](=O)(=O)C1=CC=C(C=C1)C1=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C(N2)\C(=C2\C=CC\1=N2)C1=CC=C(C=C1)[S](Cl)(=O)=O)C1=CC=C(C=C1)[S](Cl)(=O)=O)C1=CC=C(C=C1)[S](Cl)(=O)=O
C44H27Cl3N4O9S4
null
null
4-{7,12,17-tris[4-(chlorosulfonyl)phenyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}benzene-1-sulfonic acid
null
null
null
InChI=1S/C19H19NO2/c21-19-15-11-12-22-18(15)16(13-7-3-1-4-8-13)17(20-19)14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2,(H,20,21)
BJUUGVVRCIUNJU-UHFFFAOYSA-N
O=C1NC(C2CCCCC2)=C(C2=C1C=CO2)C1=CC=CC=C1
C19H19NO2
null
null
6-cyclohexyl-7-phenyl-4H,5H-furo[3,2-c]pyridin-4-one
null
null
null
InChI=1S/C20H14ClF3N2O7/c21-10-2-1-3-11(22)17(10)26-12-6-16(30)33-18-9(12)4-5-13(32-20(23)24)19(18)31-8-14(27)25-7-15(28)29/h1-6,20,26H,7-8H2,(H,25,27)(H,28,29)
BJUUXYWWJVUSKA-UHFFFAOYSA-N
OC(=O)CNC(=O)COC1=C2OC(=O)C=C(NC3=C(Cl)C=CC=C3F)C2=CC=C1OC(F)F
C20H14ClF3N2O7
OC(=O)CNC(=O)COC1=C2OC(=O)C=C(NC3=C(Cl)C=CC=C3F)C2=CC=C1OC(F)F
null
2-[2-({4-[(2-chloro-6-fluorophenyl)amino]-7-(difluoromethoxy)-2-oxo-2H-chromen-8-yl}oxy)acetamido]acetic acid
null
null
null
InChI=1S/C64H42N4/c1-41-15-5-10-22-57(41)68-63-56-40-46(43-29-35-48(36-30-43)67-60-25-13-8-20-53(60)54-21-9-14-26-61(54)67)32-38-50(56)49-37-31-45(39-55(49)62(63)65-64(68)44-16-3-2-4-17-44)42-27-33-47(34-28-42)66-58-23-11-6-18-51(58)52-19-7-12-24-59(52)66/h2-40H,1H3
BJUVYTKYBZXKRI-UHFFFAOYSA-N
CC1=C(C=CC=C1)N1C(=NC2=C3C=C(C=CC3=C3C=CC(=CC3=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
C64H42N4
null
null
9-(4-{5-[4-(9H-carbazol-9-yl)phenyl]-1-(2-methylphenyl)-2-phenyl-1H-phenanthro[9,10-d]imidazol-10-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C21H18F3N7O/c1-12(19-27-11-28-31(19)18-6-3-13(9-25)10-26-18)30(2)20(32)15-7-16(14-4-5-14)29-17(8-15)21(22,23)24/h3,6-8,10-12,14H,4-5H2,1-2H3
BJUWPLKMTWRHCC-UHFFFAOYSA-N
CC(N(C)C(=O)C1=CC(=NC(=C1)C1CC1)C(F)(F)F)C1=NC=NN1C1=CC=C(C=N1)C#N
C21H18F3N7O
null
null
N-{1-[1-(5-cyanopyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-cyclopropyl-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide
null
null
null
InChI=1S/C21H23N5O/c1-15-8-9-16(14-17(15)18-6-3-4-11-22-18)24-21(27)26-13-5-7-20(26)19-10-12-23-25(19)2/h3-4,6,8-12,14,20H,5,7,13H2,1-2H3,(H,24,27)/t20-/m0/s1
BJVBFHQBRGPLKW-FQEVSTJZSA-N
CC1=C(C=C(C=C1)NC(=O)N2CCC[C@H]2C3=CC=NN3C)C4=CC=CC=N4
C21H23N5O
CC1=C(C=C(C=C1)NC(=O)N2CCCC2C3=CC=NN3C)C4=CC=CC=N4
(2S)-2-(2-methylpyrazol-3-yl)-N-(4-methyl-3-pyridin-2-ylphenyl)pyrrolidine-1-carboxamide
(2S)-2-(1-methyl-1H-pyrazol-5-yl)-N-[4-methyl-3-(pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide
null
null
null
InChI=1S/C33H34N2O4S/c1-26(2)25-39-33(36)32-11-5-4-10-29(32)20-24-35(40(37,38)31-18-12-27(3)13-19-31)23-8-9-28-14-16-30(17-15-28)34-21-6-7-22-34/h4-5,10-19,26H,6-7,21-23,25H2,1-3H3
BJVDGIQVFZJOPU-UHFFFAOYSA-N
CC(C)COC(=O)C1=C(C=CC=C1)C#CN(CC#CC1=CC=C(C=C1)N1CCCC1)[S](=O)(=O)C1=CC=C(C)C=C1
C33H34N2O4S
CC(C)COC(=O)C1=C(C=CC=C1)C#CN(CC#CC1=CC=C(C=C1)N1CCCC1)S(=O)(=O)C1=CC=C(C)C=C1
null
2-methylpropyl 2-[2-(N-{3-[4-(pyrrolidin-1-yl)phenyl]prop-2-yn-1-yl}4-methylbenzenesulfonamido)ethynyl]benzoate
null
null
null
InChI=1S/C23H19BrF3IN4O4/c1-4-34-20-10-18(36-21(20)28)13-9-15(23(25,26)27)19(8-12(13)2)35-11-14-16(24)6-5-7-17(14)32-22(33)31(3)29-30-32/h5-10H,4,11H2,1-3H3
BJVICERVRPTIDO-UHFFFAOYSA-N
CCOC1=C(I)OC(=C1)C1=CC(=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C23H19BrF3IN4O4
null
null
1-(3-bromo-2-{[4-(4-ethoxy-5-iodofuran-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H19N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h5,9H,2-4,6-8,10H2,1H3
BJVLXYHSXRQYLE-UHFFFAOYSA-N
CCN1C2=C(CCCC2)C3=C1C=CCC3
C14H19N
CCN1C2=C(CCCC2)C3=C1C=CCC3
9-ethyl-1,2,3,4,5,6-hexahydrocarbazole
9-ethyl-2,3,4,5,6,9-hexahydro-1H-carbazole
null
null
null
InChI=1S/C14H19NO/c1-2-16-14-10-6-9-13(11-15-14)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3
BJVMJGGEAUVUIG-UHFFFAOYSA-N
CCOC1=NCC(CCC1)C2=CC=CC=C2
C14H19NO
CCOC1=NCC(CCC1)C2=CC=CC=C2
7-ethoxy-3-phenyl-3,4,5,6-tetrahydro-2H-azepine
7-ethoxy-3-phenyl-3,4,5,6-tetrahydro-2H-azepine
{"alternativeParents":["CHEMONTID:0003882","CHEMONTID:0002279","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000069","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substitu...
null
null
InChI=1S/C23H21F3N8O3S/c1-4-31-19(34-12-10-17(30-34)23(24,25)26)8-6-16(21(31)35)20-22(38(36,37)27-3)32-13-15(5-7-18(32)28-20)33-11-9-14(2)29-33/h5-13,27H,4H2,1-3H3
BJVOXIPYTNZZDB-UHFFFAOYSA-N
CCN1C(=O)C(=CC=C1N1C=CC(=N1)C(F)(F)F)C1=C(N2C=C(C=CC2=N1)N1C=CC(C)=N1)[S](=O)(=O)NC
C23H21F3N8O3S
null
null
2-{1-ethyl-2-oxo-6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2-dihydropyridin-3-yl}-N-methyl-6-(3-methyl-1H-pyrazol-1-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C26H25N5O2/c1-31(2)22-15-13-21(14-16-22)25-24(20-11-7-4-8-12-20)28-23(29-30-25)17-27-26(32)33-18-19-9-5-3-6-10-19/h3-16H,17-18H2,1-2H3,(H,27,32)
BJVPITSNKLTCBA-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1=NN=C(CNC(=O)OCC2=CC=CC=C2)N=C1C1=CC=CC=C1
C26H25N5O2
null
null
benzyl N-({6-[4-(dimethylamino)phenyl]-5-phenyl-1,2,4-triazin-3-yl}methyl)carbamate
null
null
null
InChI=1S/C20H22F2N2S4/c1-3-23(13-15-9-5-7-11-17(15)21)19(25)27-28-20(26)24(4-2)14-16-10-6-8-12-18(16)22/h5-12H,3-4,13-14H2,1-2H3
BJVPJWPHFHXDPB-UHFFFAOYSA-N
CCN(CC1=CC=CC=C1F)C(=S)SSC(=S)N(CC)CC2=CC=CC=C2F
C20H22F2N2S4
CCN(CC1=CC=CC=C1F)C(=S)SSC(=S)N(CC)CC2=CC=CC=C2F
[ethyl-[(2-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate
N-ethyl-N-[(2-fluorophenyl)methyl]({ethyl[(2-fluorophenyl)methyl]carbamothioyl}disulfanyl)carbothioamide
null
null
null
InChI=1S/C7H3F3OS/c8-4-2-1-3-5-6(4)11-7(9,10)12-5/h1-3H
BJVQXTSKBQRIRJ-UHFFFAOYSA-N
FC1=C2OC(F)(F)SC2=CC=C1
C7H3F3OS
null
null
2,2,7-trifluoro-2H-1,3-benzoxathiole
null
null
null
InChI=1S/C13H7Cl2F3N2O2S/c14-6-1-2-10(9(4-6)20(21)22)23-11-5-7(15)3-8(12(11)19)13(16,17)18/h1-5H,19H2
BJVQYZVQWNUPBG-UHFFFAOYSA-N
NC1=C(SC2=C(C=C(Cl)C=C2)[N](=O)=O)C=C(Cl)C=C1C(F)(F)F
C13H7Cl2F3N2O2S
null
null
4-chloro-2-[(4-chloro-2-nitrophenyl)sulfanyl]-6-(trifluoromethyl)aniline
null
null
null
InChI=1S/C16H16BNO3/c1-12(18-21-10-13-5-3-2-4-6-13)14-7-8-15-11-20-17(19)16(15)9-14/h2-9,19H,10-11H2,1H3
BJVXGTNIXWMHSW-UHFFFAOYSA-N
CC(=NOCC1=CC=CC=C1)C1=CC=C2COB(O)C2=C1
C16H16BNO3
null
null
6-{1-[(benzyloxy)imino]ethyl}-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C21H17ClF3NO2/c1-12(2)21(27)28-9-8-14(15-10-13(22)6-7-17(15)23)16(11-26)20-18(24)4-3-5-19(20)25/h3-7,10,14,16H,1,8-9H2,2H3/t14-,16-/m1/s1
BJWCBIPXAKOCEY-VTLFJGNJSA-N
CC(=C)C(=O)OCC[C@@H]([C@@H](C#N)C1=C(F)C=CC=C1F)C1=C(F)C=CC(Cl)=C1
C21H17ClF3NO2
null
null
(3S,4R)-3-(5-chloro-2-fluorophenyl)-4-cyano-4-(2,6-difluorophenyl)butyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C16H15Cl2F3N4O2/c1-24-22-12(14(23-24)16(19,20)21)15(26)25(9-5-6-9)7-8-27-13-10(17)3-2-4-11(13)18/h2-4,9H,5-8H2,1H3
BJWCPEZOIGRKSI-UHFFFAOYSA-N
CN1N=C(C(=O)N(CCOC2=C(Cl)C=CC=C2Cl)C2CC2)C(=N1)C(F)(F)F
C16H15Cl2F3N4O2
null
null
N-cyclopropyl-N-[2-(2,6-dichlorophenoxy)ethyl]-2-methyl-5-(trifluoromethyl)-2H-1,2,3-triazole-4-carboxamide
null
null
null
InChI=1S/C10H6BrNOS/c11-9-3-4-10(12-7-14)8(6-9)2-1-5-13/h1-6H/b2-1+
BJWHWJALHJGGNA-OWOJBTEDSA-N
BrC1=CC(\C=C\C=O)=C(C=C1)N=C=S
C10H6BrNOS
null
null
(2E)-3-(5-bromo-2-isothiocyanatophenyl)prop-2-enal
null
null
null
InChI=1S/C23H16FN3O/c24-20-10-4-1-7-17(20)13-14-23(28)27(21-11-5-2-8-18(21)15-25)22-12-6-3-9-19(22)16-26/h1-12H,13-14H2
BJWUDFMATLLEPZ-UHFFFAOYSA-N
FC1=C(CCC(=O)N(C2=C(C=CC=C2)C#N)C2=C(C=CC=C2)C#N)C=CC=C1
C23H16FN3O
null
null
N,N-bis(2-cyanophenyl)-3-(2-fluorophenyl)propanamide
null
null
null
InChI=1S/C18H13ClF3N3O2/c1-9-10(2)17(27)25(16(9)26)24-14-7-6-13(18(20,21)22)15(23-14)11-4-3-5-12(19)8-11/h3-8H,1-2H3,(H,23,24)
BJWVVGYXYLLFFX-UHFFFAOYSA-N
CC1=C(C)C(=O)N(NC2=NC(C3=CC(Cl)=CC=C3)=C(C=C2)C(F)(F)F)C1=O
C18H13ClF3N3O2
CC1=C(C(=O)N(C1=O)NC2=NC(=C(C=C2)C(F)(F)F)C3=CC(=CC=C3)Cl)C
1-[[6-(3-chlorophenyl)-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
1-{[6-(3-chlorophenyl)-5-(trifluoromethyl)pyridin-2-yl]amino}-3,4-dimethyl-2,5-dihydro-1H-pyrrole-2,5-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0003203","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0000091","CHEMONTID:0003033","CHEMONTID:0004144","CHEMONTID:0001165","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:0001831","CHEMONTID:000...
{"wo":1,"ep":2,"us":4}
null
InChI=1S/C35H55N5O6S/c1-24(2)47(45,46)17-16-31(41)28(18-25-12-8-6-9-13-25)39-34(44)30(20-27-22-36-23-37-27)40-33(43)29(19-26-14-10-7-11-15-26)38-32(42)21-35(3,4)5/h7,10-11,14-15,22-25,28-31,41H,6,8-9,12-13,16-21H2,1-5H3,(H,36,37)(H,38,42)(H,39,44)(H,40,43)
BJWWMAAXHWDCAX-UHFFFAOYSA-N
CC(C)[S](=O)(=O)CCC(O)C(CC1CCCCC1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C)(C)C
C35H55N5O6S
null
null
N-{1-[(1-{[1-cyclohexyl-3-hydroxy-5-(propane-2-sulfonyl)pentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]-2-phenylethyl}-3,3-dimethylbutanamide
null
null
null
InChI=1S/C9H9BrN2O/c1-12-5-6-7(10)3-4-8(13-2)9(6)11-12/h3-5H,1-2H3/i2D3
BJWXMZIJZBAQMD-BMSJAHLVSA-N
[2H]C([2H])([2H])OC1=CC=C(C2=CN(N=C12)C)Br
C9H9BrN2O
CN1C=C2C(=CC=C(C2=N1)OC)Br
4-bromo-2-methyl-7-(trideuteriomethoxy)indazole
4-bromo-7-(²H₃)methoxy-2-methyl-2H-indazole
null
null
null
InChI=1S/C19H16ClF4N3O3/c1-28-26-16(18-27-30-5-4-29-18)8-13-7-12(2-3-15(13)20)17-14(19(22,23)24)6-11(9-21)10-25-17/h2-3,6-7,10H,4-5,8-9H2,1H3/b26-16+
BJWYBXCTBBECQS-WGOQTCKBSA-N
CO\N=C(/CC1=C(Cl)C=CC(=C1)C1=C(C=C(CF)C=N1)C(F)(F)F)C1=NOCCO1
C19H16ClF4N3O3
CON=C(CC1=C(Cl)C=CC(=C1)C1=C(C=C(CF)C=N1)C(F)(F)F)C1=NOCCO1
null
(E)-(2-{2-chloro-5-[5-(fluoromethyl)-3-(trifluoromethyl)pyridin-2-yl]phenyl}-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylidene)(methoxy)amine
null
null
null
InChI=1S/C24H30N4O6/c1-27(2)20(29)5-3-4-19-25-13-18(21(30)17-14-26-34-22(17)15-6-7-15)23(31)28(19)16-8-9-24(12-16)32-10-11-33-24/h13-16H,3-12H2,1-2H3
BJWZCLJEYWLEIU-UHFFFAOYSA-N
CN(C)C(=O)CCCC1=NC=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1C1CCC2(C1)OCCO2
C24H30N4O6
null
null
4-[5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-1-{1,4-dioxaspiro[4.4]nonan-7-yl}-6-oxo-1,6-dihydropyrimidin-2-yl]-N,N-dimethylbutanamide
null
null
null
InChI=1S/3C26H26N.Ir/c3*1-15-3-6-25-22(7-15)8-16(2)26(27-25)19-4-5-23-20-10-17-9-18(11-20)13-21(12-17)24(23)14-19;/h3*3,5-8,14,17-18,20-21H,9-13H2,1-2H3;/q3*-1;+3
BJWZIGGOTSNYNA-UHFFFAOYSA-N
CC1=CC2=CC(C)=C3C4=CC5=C(C=[C-]4[Ir+3]46([C-]7=CC8=C(C=C7C7=C(C)C=C9C=C(C)C=CC9=[N]47)C4CC7CC(C4)CC8C7)([C-]4=CC7=C(C=C4C4=C(C)C=C8C=C(C)C=CC8=[N]64)C4CC6CC(C4)CC7C6)[N]3=C2C=C1)C1CC2CC(CC5C2)C1
C78H78IrN3
null
null
null
null
null
null
InChI=1S/C26H38O2Si/c1-7-28-20-9-11-21-19(17-20)8-10-23-22(21)12-13-25(3)24(23)16-18(2)26(25,27)14-15-29(4,5)6/h8,17,21-24,27H,2,7,9-13,16H2,1,3-6H3/t21-,22+,23+,24-,25-,26-/m0/s1
BJXAVLUPHAJIKF-HGJFOVQVSA-N
CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC(=C)[C@]4(C#C[Si](C)(C)C)O)C
C26H38O2Si
CCOC1=CC2=CCC3C(C2CC1)CCC4(C3CC(=C)C4(C#C[Si](C)(C)C)O)C
(8R,9S,10R,13S,14S,17S)-3-ethoxy-13-methyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
(1S,3aS,3bR,9aR,9bS,11aS)-7-ethoxy-11a-methyl-2-methylidene-1-[2-(trimethylsilyl)ethynyl]-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol
null
null
null
InChI=1S/C32H39BN4O4/c1-31(2)23-16-25(31)32(3)26(17-23)40-33(41-32)27(15-20-8-7-9-21(14-20)18-34)36-28(38)19-37(4)30(39)29-24-11-6-5-10-22(24)12-13-35-29/h5-11,14,23,25-27,29,35H,12-13,15-17,19H2,1-4H3,(H,36,38)
BJXDXOUEZXCBLL-UHFFFAOYSA-N
CN(CC(=O)NC(CC1=CC(=CC=C1)C#N)B1OC2CC3CC(C3(C)C)C2(C)O1)C(=O)C1NCCC2=CC=CC=C12
C32H39BN4O4
null
null
N-[2-(3-cyanophenyl)-1-{2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decan-4-yl}ethyl]-2-[N-methyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)formamido]acetamide
null
null
null
InChI=1S/C26H28ClNO4/c1-3-32-26(30)24-23(18-7-5-4-6-8-18)21-15-19(27)11-14-22(21)28(25(24)29)16-17-9-12-20(31-2)13-10-17/h9-15,18H,3-8,16H2,1-2H3
BJXDZQUSMCGZSL-UHFFFAOYSA-N
CCOC(=O)C1=C(C2CCCCC2)C2=CC(Cl)=CC=C2N(CC2=CC=C(OC)C=C2)C1=O
C26H28ClNO4
null
null
ethyl 6-chloro-4-cyclohexyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,2-dihydroquinoline-3-carboxylate
null
null
null
InChI=1S/C28H30F2N6O3/c1-28(2,38)26(37)22-12-21-23(14-31-22)33-25(16-13-32-36(15-16)18-4-5-18)27(34-21)35-9-7-19(8-10-35)39-24-6-3-17(29)11-20(24)30/h3,6,11-15,18-19,26,37-38H,4-5,7-10H2,1-2H3
BJXFIMOKUKXSGN-UHFFFAOYSA-N
CC(C)(C(C1=NC=C2C(=C1)N=C(C(=N2)C3=CN(N=C3)C4CC4)N5CCC(CC5)OC6=C(C=C(C=C6)F)F)O)O
C28H30F2N6O3
CC(C)(C(C1=NC=C2C(=C1)N=C(C(=N2)C3=CN(N=C3)C4CC4)N5CCC(CC5)OC6=C(C=C(C=C6)F)F)O)O
1-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
1-[3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
null
null
null
InChI=1S/C19H23ClN2O2/c1-4-23-17-11-13(9-10-16(17)20)22-19-15-8-6-5-7-14(15)18(24-19)21-12(2)3/h9-12H,4-8H2,1-3H3
BJXHUDCKZRLAHG-UHFFFAOYSA-N
CCOC1=C(Cl)C=CC(=C1)N=C1OC(=NC(C)C)C2=C1CCCC2
C19H23ClN2O2
null
null
N1-(4-chloro-3-ethoxyphenyl)-N3-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-1,3-diimine
null
null
null
InChI=1S/C27H23BrF3N5O3/c1-35-27(37)36(34-33-35)23-4-2-3-20(26(30)31)21(23)15-38-24-12-9-18(13-22(24)28)25(17-7-8-17)32-39-14-16-5-10-19(29)11-6-16/h2-6,9-13,17,26H,7-8,14-15H2,1H3
BJXLUDCCSIFGLI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCC2=CC=C(F)C=C2)C2CC2)C(=CC=C1)C(F)F
C27H23BrF3N5O3
null
null
1-[2-({2-bromo-4-[cyclopropyl({[(4-fluorophenyl)methoxy]imino})methyl]phenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H12F2N6O2/c1-27-23-10-16-22-5-4-17(24-16)28-13-2-3-15-14(7-13)18(20)26(25-15)12-6-11(19)8-21-9-12/h2-10H,1H3
BJXOMNJJVLZCIW-UHFFFAOYSA-N
CON=CC1=NC=CC(OC2=CC3=C(F)N(N=C3C=C2)C2=CN=CC(F)=C2)=N1
C18H12F2N6O2
null
null
[(4-{[3-fluoro-2-(5-fluoropyridin-3-yl)-2H-indazol-5-yl]oxy}pyrimidin-2-yl)methylidene](methoxy)amine
null
null
null
InChI=1S/C30H37NO2/c1-22-20-25(29(2,3)4)27(26(21-22)30(5,6)7)33-19-18-31(24-16-12-9-13-17-24)28(32)23-14-10-8-11-15-23/h8-17,20-21H,18-19H2,1-7H3
BJXQIQQOWXTOHF-UHFFFAOYSA-N
CC1=CC(=C(OCCN(C(=O)C2=CC=CC=C2)C2=CC=CC=C2)C(=C1)C(C)(C)C)C(C)(C)C
C30H37NO2
CC1=CC(=C(OCCN(C(=O)C2=CC=CC=C2)C2=CC=CC=C2)C(=C1)C(C)(C)C)C(C)(C)C
null
N-[2-(2,6-di-tert-butyl-4-methylphenoxy)ethyl]-N-phenylbenzamide
null
null
null
InChI=1S/C35H44O15/c1-14-6-23-33(45,29(14)43)11-17(7-19-28-32(4,5)34(28,50-16(3)37)10-15(2)35(19,23)46)13-47-31-26(42)25(41)27(22(12-36)48-31)49-30(44)18-8-20(38)24(40)21(39)9-18/h6-9,15,19,22-23,25-28,31,36,38-42,45-46H,10-13H2,1-5H3/t15-,19+,22-,23-,25-,26-,27-,28-,31-,33-,34+,35-/m1/s1
BJXSLERMKWFNIL-WNPQVTEMSA-N
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)C)O)OC(=O)C
C35H44O15
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO[C@@H]4O[C@H](CO)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](O)[C@H]4O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
[(2R,3S,4R,5R,6R)-6-[[(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
(2R,3S,4R,5R,6R)-6-{[(1R,2S,6R,10S,11R,13S,15R)-13-(acetyloxy)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate
null
null
null
InChI=1S/C25H30INO7/c1-24(2,3)34-23(29)27-19(14-32-25(27,4)5)15-8-10-16(11-9-15)33-22(28)18-12-17(30-6)13-20(31-7)21(18)26/h8-13,19H,14H2,1-7H3/t19-/m0/s1
BJXTVLQTKJIRGA-IBGZPJMESA-N
CC1(N([C@@H](CO1)C2=CC=C(C=C2)OC(=O)C3=C(C(=CC(=C3)OC)OC)I)C(=O)OC(C)(C)C)C
C25H30INO7
CC1(N(C(CO1)C2=CC=C(C=C2)OC(=O)C3=C(C(=CC(=C3)OC)OC)I)C(=O)OC(C)(C)C)C
tert-butyl (4R)-4-[4-(2-iodo-3,5-dimethoxybenzoyl)oxyphenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
tert-butyl (4R)-4-[4-(2-iodo-3,5-dimethoxybenzoyloxy)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
null
null
null
InChI=1S/C21H19F2N3O4S/c1-25-13-18(19(24-25)20(22)23)21(27)26(14-7-8-14)31(28,29)17-11-9-16(10-12-17)30-15-5-3-2-4-6-15/h2-6,9-14,20H,7-8H2,1H3
BJXVBIRZGSRASY-UHFFFAOYSA-N
CN1C=C(C(=O)N(C2CC2)[S](=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C(=N1)C(F)F
C21H19F2N3O4S
null
null
N-cyclopropyl-3-(difluoromethyl)-1-methyl-N-(4-phenoxybenzenesulfonyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C28H18N4O4.C12H8O4.Cu/c33-25-21-3-1-19(13-23(21)27(35)31(25)15-17-5-9-29-10-6-17)20-2-4-22-24(14-20)28(36)32(26(22)34)16-18-7-11-30-12-8-18;13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;/h1-14H,15-16H2;1-6H,(H,13,14)(H,15,16);/q;;+2/p-2
BJXWOKFSLOBWBC-UHFFFAOYSA-L
[O-]C(=O)C1=CC2=C(C=C1)C=C(C=C2)C1=[O][Cu++]([O-]1)[N]1=CC=C(CN2C(=O)C3=CC=C(C=C3C2=O)C2=CC=C3C(=O)N(CC4=CC=NC=C4)C(=O)C3=C2)C=C1 |c:5,7,10,12,30,32,48,50,56,59,t:3,15,20,22,28,38,40,46,(32.93,,;32.93,1.54,;34.26,2.31,;31.59,2.31,;30.26,1.54,;28.93,2.31,;28.93,3.85,;30.26,4.62,;31.59,3.85,;27.59,4.62,;26.26,3.85,;26.26...
C40H24CuN4O8
null
null
4-(6-carboxylatonaphthalen-2-yl)-2-[4-({1,1',3,3'-tetraoxo-2'-[(pyridin-4-yl)methyl]-1H,1'H,2H,2'H,3H,3'H-[5,5'-biisoindol]-2-yl}methyl)-1λ⁵-pyridin-1-yl]-1λ³-oxa-3λ³-oxa-2-cupracyclobut-3-ene-2,2-bis(ylium)-1-ide
null
null
null
InChI=1S/C41H28BN3/c1-22(2)34-35-27-15-5-4-12-24(27)23(3)43-37(35)41-36-40(34)44-32-20-8-6-13-25(32)28-16-10-18-30(38(28)44)42(36)31-19-11-17-29-26-14-7-9-21-33(26)45(41)39(29)31/h4-22H,1-3H3
BJXWZGWRXDHWLY-UHFFFAOYSA-N
CC(C)C1=C2C3=CC=CC=C3C(C)=NC2=C2N3C4=CC=CC=C4C4=C3C(=CC=C4)B3C4=CC=CC5=C4N(C4=CC=CC=C54)C1=C23
C41H28BN3
null
null
4-methyl-12-(propan-2-yl)-3,14,38-triaza-26-boraundecacyclo[24.12.1.1¹⁴,²¹.1²⁷,³¹.0²,¹¹.0⁵,¹⁰.0¹³,³⁹.0¹⁵,²⁰.0³²,³⁷.0²⁵,⁴¹.0³⁸,⁴⁰]hentetraconta-1,3,5,7,9,11,13(39),15,17,19,21(41),22,24,27,29,31(40),32,34,36-nonadecaene
null
null
null
InChI=1S/C22H23N5O4S/c1-31-18-7-5-6-17(16-18)22(28)27-14-12-26(13-15-27)21-20(23-10-11-24-21)25-32(29,30)19-8-3-2-4-9-19/h2-11,16H,12-15H2,1H3,(H,23,25)
BJXYECKPTVEWNW-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(=O)N1CCN(CC1)C1=NC=CN=C1N[S](=O)(=O)C1=CC=CC=C1
C22H23N5O4S
COC1=CC=CC(=C1)C(=O)N2CCN(CC2)C3=NC=CN=C3NS(=O)(=O)C4=CC=CC=C4
N-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]pyrazin-2-yl]benzenesulfonamide
N-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]pyrazin-2-yl}benzenesulfonamide
null
null
null
InChI=1S/C18H13ClF3N3O3.ClH/c1-24(2)16-11(22)3-7-15(14(16)19)25(6-8(17(7)26)18(27)28)13-5-12(23)9(20)4-10(13)21;/h3-6H,23H2,1-2H3,(H,27,28);1H
BJYDMYKTMRYPEB-UHFFFAOYSA-N
CN(C)C1=C(C=C2C(=C1Cl)N(C=C(C2=O)C(=O)O)C3=C(C=C(C(=C3)N)F)F)F.Cl
C18H14Cl2F3N3O3
CN(C)C1=C(C=C2C(=C1Cl)N(C=C(C2=O)C(=O)O)C3=C(C=C(C(=C3)N)F)F)F.Cl
1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
{"alternativeParents":["CHEMONTID:0002552","CHEMONTID:0001144","CHEMONTID:0004008","CHEMONTID:0001716","CHEMONTID:0000053","CHEMONTID:0001715","CHEMONTID:0002414","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:000417...
{"ep":1,"us":1}
null
InChI=1S/C19H19NO4/c1-2-3-14-23-19(22)24-20-17(15-10-6-4-7-11-15)18(21)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
BJYFJDZVQIMWTH-UHFFFAOYSA-N
CCCCOC(=O)ON=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
C19H19NO4
null
null
2-{[(butoxycarbonyl)oxy]imino}-1,2-diphenylethan-1-one
null
null
null
InChI=1S/C19H16N6O2/c1-23-16-14(17(26)24(2)19(23)27)15(25-18(22-16)20-10-21-25)13-9-5-7-11-6-3-4-8-12(11)13/h3-10,15H,1-2H3,(H,20,21,22)
BJYJDSRICDGUQR-UHFFFAOYSA-N
CN1C2=C(C(N3C(=NC=N3)N2)C4=CC=CC5=CC=CC=C54)C(=O)N(C1=O)C
C19H16N6O2
CN1C2=C(C(N3C(=NC=N3)N2)C4=CC=CC5=CC=CC=C54)C(=O)N(C1=O)C
11,13-dimethyl-8-naphthalen-1-yl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione
11,13-dimethyl-8-(naphthalen-1-yl)-2,4,6,7,11,13-hexaazatricyclo[7.4.0.0³,⁷]trideca-1(9),3,5-triene-10,12-dione
null
null
null
InChI=1S/C24H29ClN2O3/c1-27(17-18-28)22-13-6-19(7-14-22)8-15-23(29)20-9-11-21(12-10-20)26-24(30)5-3-2-4-16-25/h6-15,28H,2-5,16-18H2,1H3,(H,26,30)/b15-8+
BJYJFZKZFAEVQN-OVCLIPMQSA-N
CN(CCO)C1=CC=C(\C=C\C(=O)C2=CC=C(NC(=O)CCCCCCl)C=C2)C=C1
C24H29ClN2O3
CN(CCO)C1=CC=C(C=CC(=O)C2=CC=C(NC(=O)CCCCCCl)C=C2)C=C1
6-chloro-N-[4-[(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enoyl]phenyl]hexanamide
6-chloro-N-{4-[(2E)-3-{4-[(2-hydroxyethyl)(methyl)amino]phenyl}prop-2-enoyl]phenyl}hexanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0000285","CHEMONTID:0000037","CHEMONTID:0000284","CHEMONTID:0003670","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0003282","CHEMONTID:0000331","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0001897","CHEMONTID:0001663","CHEMONTID:000...
{"us":2}
null
InChI=1S/C27H36FN5/c1-19(2)24-15-22(24)12-10-20-11-13-23(25(28)14-20)26(27(3,4)33-18-29-17-31-33)32-30-16-21-8-6-5-7-9-21/h11,13-14,17-19,21-22,24,30H,5-9,15-16H2,1-4H3
BJYNNKWRYDPAEI-UHFFFAOYSA-N
CC(C)C1CC1C#CC1=CC(F)=C(C=C1)C(=NNCC1CCCCC1)C(C)(C)N1C=NC=N1
C27H36FN5
CC(C)C1CC1C#CC1=CC(F)=C(C=C1)C(=NNCC1CCCCC1)C(C)(C)N1C=NC=N1
null
1-{1-[2-(cyclohexylmethyl)hydrazin-1-ylidene]-1-(2-fluoro-4-{2-[2-(propan-2-yl)cyclopropyl]ethynyl}phenyl)-2-methylpropan-2-yl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C15H11ClFN3O3/c1-7-11(12-14(23-7)18-6-20(2)15(12)22)13(21)19-10-4-3-8(17)5-9(10)16/h3-6H,1-2H3,(H,19,21)
BJYPXMJAOKBSHN-UHFFFAOYSA-N
CC1=C(C2=C(O1)N=CN(C2=O)C)C(=O)NC3=C(C=C(C=C3)F)Cl
C15H11ClFN3O3
CC1=C(C2=C(O1)N=CN(C2=O)C)C(=O)NC3=C(C=C(C=C3)F)Cl
N-(2-chloro-4-fluorophenyl)-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
N-(2-chloro-4-fluorophenyl)-3,6-dimethyl-4-oxo-3H,4H-furo[2,3-d]pyrimidine-5-carboxamide
{"intermediateNodes":["CHEMONTID:0004712","CHEMONTID:0004755"],"alternativeParents":["CHEMONTID:0001321","CHEMONTID:0004416","CHEMONTID:0004759","CHEMONTID:0000291","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004...
{"wo":1}
null
InChI=1S/C16H15BrN4S/c1-3-12-5-4-6-13(15(12)21-9-14(17)20-10-21)22-16-18-7-11(2)8-19-16/h4-10H,3H2,1-2H3
BJYQVEPBIVFMDH-UHFFFAOYSA-N
CCC1=CC=CC(SC2=NC=C(C)C=N2)=C1N1C=NC(Br)=C1
C16H15BrN4S
null
null
2-{[2-(4-bromo-1H-imidazol-1-yl)-3-ethylphenyl]sulfanyl}-5-methylpyrimidine
null
null
null
InChI=1S/C30H47NOP2/c1-9-25-17-13-18-26(31-25)33(27(2,3)4)19-14-20-34-28(5,6)22-30(32,23-29(34,7)8)21-24-15-11-10-12-16-24/h10-13,15-18,32H,9,14,19-23H2,1-8H3
BJYREPXTDJJDKR-UHFFFAOYSA-N
CCC1=NC(=CC=C1)P(CCCP1C(C)(C)CC(O)(CC2=CC=CC=C2)CC1(C)C)C(C)(C)C
C30H47NOP2
CCC1=NC(=CC=C1)P(CCCP1C(C)(C)CC(O)(CC2=CC=CC=C2)CC1(C)C)C(C)(C)C
null
4-benzyl-1-{3-[tert-butyl(6-ethylpyridin-2-yl)phosphanyl]propyl}-2,2,6,6-tetramethylphosphinan-4-ol
null
null
null
InChI=1S/C22H25ClFN3O3/c1-2-9-25-12-13-27-17(14-25)20(30-22(29)26-10-4-3-5-11-26)19(21(27)28)18-15(23)7-6-8-16(18)24/h2,6-8,17H,1,3-5,9-14H2
BJYXLTIJZATDMM-UHFFFAOYSA-N
FC1=CC=CC(Cl)=C1C1=C(OC(=O)N2CCCCC2)C2CN(CC=C)CCN2C1=O
C22H25ClFN3O3
null
null
7-(2-chloro-6-fluorophenyl)-6-oxo-2-(prop-2-en-1-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl piperidine-1-carboxylate
null
null
null
InChI=1S/C19H27F3N2O/c1-6-15-9-17(13(3)8-16(15)23-12-24(5)7-2)25-11-18(10-14(18)4)19(20,21)22/h8-9,12,14H,6-7,10-11H2,1-5H3
BJZALHOYCSWDNZ-UHFFFAOYSA-N
CCN(C)C=NC1=C(CC)C=C(OCC2(CC2C)C(F)(F)F)C(C)=C1
C19H27F3N2O
null
null
N-ethyl-N'-(2-ethyl-5-methyl-4-{[2-methyl-1-(trifluoromethyl)cyclopropyl]methoxy}phenyl)-N-methylmethanimidamide
null
null
null
InChI=1S/C20H22Cl2N2O4S/c1-4-12-8-13(18(26)11-5-6-14(21)15(22)7-11)19(29-12)24-16(25)9-23-17(10(2)3)20(27)28/h5-8,10,17,23H,4,9H2,1-3H3,(H,24,25)(H,27,28)/t17-/m0/s1
BJZFSDBDMDXEJU-KRWDZBQOSA-N
CCC1=CC(=C(S1)NC(=O)CN[C@@H](C(C)C)C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl
C20H22Cl2N2O4S
CCC1=CC(=C(S1)NC(=O)CNC(C(C)C)C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl
(2S)-2-[[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]amino]-3-methylbutanoic acid
(2S)-2-[({[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]carbamoyl}methyl)amino]-3-methylbutanoic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004297","CHEMONTID:0003216","CHEMONTID:0002309","CHEMONTID:0004146","CHEMONTID:0003482","CHEMONTID:0002017","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004...
{"jp":1,"ca":1,"us":1}
null
InChI=1S/C16H18O3S/c1-18-14-8-9-16(15(12-14)19-2)20(17)11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
BJZHWGXAWDQKRK-UHFFFAOYSA-N
COC1=CC(=C(C=C1)S(=O)CCC2=CC=CC=C2)OC
C16H18O3S
COC1=CC(=C(C=C1)S(=O)CCC2=CC=CC=C2)OC
2,4-dimethoxy-1-(2-phenylethylsulfinyl)benzene
2,4-dimethoxy-1-(2-phenylethanesulfinyl)benzene
{"alternativeParents":["CHEMONTID:0004632","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004111","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C24H21Cl2N3O/c25-18-10-6-11-19(26)22(18)23-28-20-13-12-17(15-21(20)29-23)24(30)27-14-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-13,15H,4-5,9,14H2,(H,27,30)(H,28,29)
BJZJRFMXPYCZDA-UHFFFAOYSA-N
ClC1=CC=CC(Cl)=C1C1=NC2=CC=C(C=C2N1)C(=O)NCCCCC1=CC=CC=C1
C24H21Cl2N3O
C1=CC=C(C=C1)CCCCNC(=O)C2=CC3=C(C=C2)N=C(N3)C4=C(C=CC=C4Cl)Cl
2-(2,6-dichlorophenyl)-N-(4-phenylbutyl)-3H-benzimidazole-5-carboxamide
2-(2,6-dichlorophenyl)-N-(4-phenylbutyl)-1H-1,3-benzodiazole-6-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0000014","CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenylbenzimidaz...
{"jp":2,"ca":1,"us":1}
null
InChI=1S/C24H18F4N4O4/c1-3-31-22(34)15(11-30-31)21(33)20-23(35)32(17-6-4-5-7-19(17)36-24(26,27)28)18(12-29-20)14-8-9-16(25)13(2)10-14/h4-12,34H,3H2,1-2H3
BJZMLGQUDITPOX-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC=C(N(C2=O)C2=C(OC(F)(F)F)C=CC=C2)C2=CC(C)=C(F)C=C2)=C1O
C24H18F4N4O4
null
null
3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-(4-fluoro-3-methylphenyl)-1-[2-(trifluoromethoxy)phenyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C16H15ClFN/c17-16-4-2-1-3-13(16)15-10-19-9-14(15)11-5-7-12(18)8-6-11/h1-8,14-15,19H,9-10H2/t14-,15-/m0/s1
BJZOSGPGEDQGOU-PTTDRDKLSA-N
FC1=CC=C(C=C1)[C@@H]1CNC[C@H]1C1=C(Cl)C=CC=C1
C16H15ClFN
null
null
(3R,4R)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine
null
null
null
InChI=1S/C24H21F3N4O5/c25-17-2-1-3-18-16(17)9-14(11-36-23(26)27)31(18)24(35)28-13-4-5-15-12(8-13)10-30(22(15)34)19-6-7-20(32)29-21(19)33/h1-5,8,14,19,23H,6-7,9-11H2,(H,28,35)(H,29,32,33)/t14-,19?/m0/s1
BJZVQSGHESUSIS-KTQQKIMGSA-N
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)NC(=O)N4[C@@H](CC5=C4C=CC=C5F)COC(F)F
C24H21F3N4O5
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)NC(=O)N4C(CC5=C4C=CC=C5F)COC(F)F
(2S)-2-(difluoromethoxymethyl)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluoro-2,3-dihydroindole-1-carboxamide
(2S)-2-[(difluoromethoxy)methyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl]-4-fluoro-2,3-dihydro-1H-indole-1-carboxamide
null
null
null
InChI=1S/C17H19NO2.C14H16Cl3NO/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3;1-8(10-4-6-11(15)7-5-10)18-12(19)13(3)9(2)14(13,16)17/h4-12H,1-3H3,(H,18,19);4-9H,1-3H3,(H,18,19)/t;8?,9-,13+/m.1/s1
BJZYIFBNDILISO-WMUKOXPBSA-N
CC(NC(=O)[C@]1(C)[C@@H](C)C1(Cl)Cl)C1=CC=C(Cl)C=C1.CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1
C31H35Cl3N2O3
null
null
(1S,3R)-2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1,3-dimethylcyclopropane-1-carboxamide; 2-methyl-N-[3-(propan-2-yloxy)phenyl]benzamide
null
null
null
InChI=1S/C22H25Cl2N3O2/c23-16-21(28)26-20-8-7-18(24)15-19(20)22(17-5-2-1-3-6-17)25-9-4-10-27-11-13-29-14-12-27/h1-3,5-8,15H,4,9-14,16H2,(H,26,28)
BJZZFSMFTHPFMB-UHFFFAOYSA-N
ClCC(=O)NC1=C(C=C(Cl)C=C1)C(=NCCCN1CCOCC1)C1=CC=CC=C1
C22H25Cl2N3O2
null
null
2-chloro-N-[4-chloro-2-({[3-(morpholin-4-yl)propyl]imino}(phenyl)methyl)phenyl]acetamide
null
null
null
InChI=1S/3C2H5S.3Fe.Na.4S/c3*1-2-3;;;;;;;;/h3*2H2,1H3;;;;;;;;/q3*-1;;;+7;+1;4*-2
BKACWUZICRBDJE-UHFFFAOYSA-N
[Na+].CC[S-][Fe]12[S--][Fe]3([S-]CC)[S--][Fe+7]([S-]CC)([S--]1)[S--]23
C6H15Fe3NaS7
null
null
null
null
null
null
InChI=1S/C13H10N2O4/c16-12(11-2-1-7-19-11)15-14-8-9-3-5-10(6-4-9)13(17)18/h1-8H,(H,15,16)(H,17,18)
BKADJUPEICAOHX-UHFFFAOYSA-N
C1=COC(=C1)C(=O)NN=CC2=CC=C(C=C2)C(=O)O
C13H10N2O4
C1=COC(=C1)C(=O)NN=CC2=CC=C(C=C2)C(=O)O
4-[(furan-2-carbonylhydrazinylidene)methyl]benzoic acid
4-({[(furan-2-yl)formamido]imino}methyl)benzoic acid
{"alternativeParents":["CHEMONTID:0004758","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002565","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C23H19N9O4S3/c1-38(34)23-29-17(12-5-4-6-13(9-12)19-30-22(24)32-31-19)18(37-23)21(33)28-14-10-26-20(27-11-14)15-7-2-3-8-16(15)39(25,35)36/h2-11H,1H3,(H,28,33)(H2,25,35,36)(H3,24,30,31,32)
BKAGSKZMSNARJV-UHFFFAOYSA-N
C[S](=O)C1=NC(=C(S1)C(=O)NC1=CN=C(N=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=CC(=CC=C1)C1=NN=C(N)N1
C23H19N9O4S3
null
null
4-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-2-methanesulfinyl-N-[2-(2-sulfamoylphenyl)pyrimidin-5-yl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C20H36N8O8/c1-10(30)15(17(33)26-11(19(35)36)4-2-6-24-20(22)23)27-16(32)13-5-3-7-28(13)18(34)12(9-29)25-14(31)8-21/h10-13,15,29-30H,2-9,21H2,1H3,(H,25,31)(H,26,33)(H,27,32)(H,35,36)(H4,22,23,24)/t10-,11+,12+,13+,15+/m1/s1
BKAHDZUQBOOCJQ-MCZMQQNQSA-N
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C20H36N8O8
null
null
(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C20H17Cl2F2NO2/c1-2-20(26)27-6-5-16(12-3-4-18(21)19(22)9-12)17(11-25)13-7-14(23)10-15(24)8-13/h3-4,7-10,16-17H,2,5-6H2,1H3/t16-,17+/m1/s1
BKAINNXVSQITJK-LQKAMQBPSA-N
CCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC(F)=CC(F)=C1)C1=CC(Cl)=C(Cl)C=C1
C20H17Cl2F2NO2
CCC(=O)OCCC(C(C#N)C1=CC(F)=CC(F)=C1)C1=CC(Cl)=C(Cl)C=C1
null
(3S,4R)-4-cyano-3-(3,4-dichlorophenyl)-4-(3,5-difluorophenyl)butyl propanoate
null
null
null
InChI=1S/C10H6Cl2F2N2O/c1-16-7-3-5(12)4(11)2-6(7)15-8(9(13)14)10(16)17/h2-3,9H,1H3
BKAJDMADMCULHP-UHFFFAOYSA-N
CN1C(=O)C(=NC2=CC(Cl)=C(Cl)C=C12)C(F)F
C10H6Cl2F2N2O
null
null
6,7-dichloro-3-(difluoromethyl)-1-methyl-1,2-dihydroquinoxalin-2-one
null
null
null
InChI=1S/C23H14F5N5OS/c1-2-35-17-9-15(14-5-3-4-13(8-14)10-29)11-30-20(17)33-12-31-19-16(21(33)34)6-7-18(32-19)22(24,25)23(26,27)28/h3-9,11-12H,2H2,1H3
BKAMZUCUXVTGJV-UHFFFAOYSA-N
CCSC1=C(N=CC(=C1)C1=CC(=CC=C1)C#N)N1C=NC2=NC(=CC=C2C1=O)C(F)(F)C(F)(F)F
C23H14F5N5OS
null
null
3-[5-(ethylsulfanyl)-6-[4-oxo-7-(1,1,2,2,2-pentafluoroethyl)-3H,4H-pyrido[2,3-d]pyrimidin-3-yl]pyridin-3-yl]benzonitrile
null
null
null
InChI=1S/C28H34F5NO/c1-2-22-23(12-8-3-4-9-17-27(29,30)28(31,32)33)34-25(21-15-16-21)24(20-13-14-20)26(22)35-18-19-10-6-5-7-11-19/h5-7,10-11,20-21H,2-4,8-9,12-18H2,1H3
BKANJNSAUMOSSY-UHFFFAOYSA-N
CCC1=C(OCC2=CC=CC=C2)C(C2CC2)=C(N=C1CCCCCCC(F)(F)C(F)(F)F)C1CC1
C28H34F5NO
null
null
4-(benzyloxy)-2,3-dicyclopropyl-5-ethyl-6-(7,7,8,8,8-pentafluorooctyl)pyridine
null
null
null
InChI=1S/C14H19F5O2S/c1-2-3-11-4-5-12(10-11)6-8-22(20,21)9-7-13(15,16)14(17,18)19/h11-12H,4-10H2,1H3
BKARRFZDEAOLHY-UHFFFAOYSA-N
CC#CC1CCC(CC[S](=O)(=O)CCC(F)(F)C(F)(F)F)C1
C14H19F5O2S
null
null
1-[2-(3,3,4,4,4-pentafluorobutanesulfonyl)ethyl]-3-(prop-1-yn-1-yl)cyclopentane
null
null
null
InChI=1S/C21H17NO3S/c23-19(18-12-11-17(25-18)16-9-5-2-6-10-16)20-21(24)22(14-26-20)13-15-7-3-1-4-8-15/h1-12,20H,13-14H2
BKARYCRNNLQQLK-UHFFFAOYSA-N
O=C(C1SCN(CC2=CC=CC=C2)C1=O)C1=CC=C(O1)C1=CC=CC=C1
C21H17NO3S
C1N(C(=O)C(S1)C(=O)C2=CC=C(O2)C3=CC=CC=C3)CC4=CC=CC=C4
3-benzyl-5-(5-phenylfuran-2-carbonyl)-1,3-thiazolidin-4-one
3-benzyl-5-(5-phenylfuran-2-carbonyl)-1,3-thiazolidin-4-one
{"alternativeparents":["CHEMONTID:0002279","CHEMONTID:0000133","CHEMONTID:0000226","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0000160","CHEMONTID:0001666","CHEMONTID:0004140","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415...
{"wo":1}
null
InChI=1S/C24H28BrClN2O4/c1-6-9-15-14(5)12-17-16(10-8-11-18(17)26)19(15)20-21(32-24(30)31-13(3)4)22(25)27-28(7-2)23(20)29/h8,10-11,13-14H,6-7,9,12H2,1-5H3
BKAULXYQNDSJPR-UHFFFAOYSA-N
CCCC1=C(C2=CC=CC(Cl)=C2CC1C)C1=C(OC(=O)OC(C)C)C(Br)=NN(CC)C1=O
C24H28BrClN2O4
null
null
3-bromo-5-(5-chloro-3-methyl-2-propyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C21H16N2O3/c1-4-15-9-6-10-16(11-15)19-22-12-17(21(25)26)20(24)23(19)18-13(2)7-5-8-14(18)3/h1,5-12H,2-3H3,(H,25,26)
BKAUPDUVBVLNMA-UHFFFAOYSA-N
CC1=CC=CC(C)=C1N1C(=O)C(=CN=C1C1=CC(=CC=C1)C#C)C(O)=O
C21H16N2O3
null
null
1-(2,6-dimethylphenyl)-2-(3-ethynylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C45H75N13O19/c1-20(2)17-28(56-37(69)23(7-6-16-50-45(48)49)52-38(70)25(9-13-32(60)61)51-36(68)22(5)46)41(73)53-24(8-12-31(47)59)40(72)57-29(18-21(3)4)42(74)58-30(19-35(66)67)43(75)54-26(10-14-33(62)63)39(71)55-27(44(76)77)11-15-34(64)65/h20-30H,6-19,46H2,1-5H3,(H2,47,59)(H,51,68)(H,52,70)(H,53,73)(H,54,75)(H,55...
BKBARYWHBGTTJG-WQXPEFPKSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C45H75N13O19
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]-4-carboxybutanamido]pentanedioic acid
null
null
null
InChI=1S/C19H15Cl2F6N5O/c1-31-7-11(16(30-31)19(25,26)27)17(33)28-4-3-9-5-14(21)10(6-13(9)20)15-12(18(22,23)24)8-32(2)29-15/h5-8H,3-4H2,1-2H3,(H,28,33)
BKBBZNXBPYMVQQ-UHFFFAOYSA-N
CN1C=C(C(=O)NCCC2=CC(Cl)=C(C=C2Cl)C2=NN(C)C=C2C(F)(F)F)C(=N1)C(F)(F)F
C19H15Cl2F6N5O
null
null
N-(2-{2,5-dichloro-4-[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl}ethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C26H26N2O3/c1-26(2)30-23-14-22-24-19(12-13-27(22)16-20(23)25(29)31-26)18-10-6-7-11-21(18)28(24)15-17-8-4-3-5-9-17/h3-11,22H,12-16H2,1-2H3/t22-/m0/s1
BKBCGOBAKDUFIF-QFIPXVFZSA-N
[H][C@@]12CC3=C(CN1CCC1=C2N(CC2=CC=CC=C2)C2=CC=CC=C12)C(=O)OC(C)(C)O3
C26H26N2O3
[H]C12CC3=C(CN1CCC1=C2N(CC2=CC=CC=C2)C2=CC=CC=C12)C(=O)OC(C)(C)O3
null
(1S)-3-benzyl-18,18-dimethyl-17,19-dioxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15(20)-pentaen-16-one
null
null
null
InChI=1S/C34H38F2N2O4/c1-4-21-17-27(13-14-29(21)36)38(26(5-2)6-3)31(39)20-37-19-28(24-8-7-22-15-16-42-30(22)18-24)32(34(40)41)33(37)23-9-11-25(35)12-10-23/h7-14,17-18,26,28,32-33H,4-6,15-16,19-20H2,1-3H3,(H,40,41)/t28-,32-,33+/m1/s1
BKBDKNRHYKBTFC-LFVIRUEMSA-N
CCC(CC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(O)=O)C1=CC=C2CCOC2=C1)C1=CC(CC)=C(F)C=C1
C34H38F2N2O4
null
null
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-1-{[(3-ethyl-4-fluorophenyl)(pentan-3-yl)carbamoyl]methyl}-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C23H22F2N2O2/c1-23(2,3)22(28)29-9-8-20(19-7-5-4-6-15(19)13-26)21(14-27)16-10-17(24)12-18(25)11-16/h4-7,10-12,20-21H,8-9H2,1-3H3/t20-,21-/m1/s1
BKBGDWLZRGTGRS-NHCUHLMSSA-N
CC(C)(C)C(=O)OCC[C@@H]([C@H](C#N)C1=CC(F)=CC(F)=C1)C1=C(C=CC=C1)C#N
C23H22F2N2O2
null
null
(3S,4S)-4-cyano-3-(2-cyanophenyl)-4-(3,5-difluorophenyl)butyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C25H33FN4O4/c1-4-34-23(31)25(11-12-30(16-25)15-18-7-5-6-8-20(18)26)21-19(22(32-2)33-3)14-28-24(29-21)27-13-17-9-10-17/h5-8,14,17,22H,4,9-13,15-16H2,1-3H3,(H,27,28,29)
BKBHPXBGBBZUFY-UHFFFAOYSA-N
CCOC(=O)C1(CCN(C1)CC2=CC=CC=C2F)C3=NC(=NC=C3C(OC)OC)NCC4CC4
C25H33FN4O4
CCOC(=O)C1(CCN(C1)CC2=CC=CC=C2F)C3=NC(=NC=C3C(OC)OC)NCC4CC4
ethyl 3-[2-(cyclopropylmethylamino)-5-(dimethoxymethyl)pyrimidin-4-yl]-1-[(2-fluorophenyl)methyl]pyrrolidine-3-carboxylate
ethyl 3-{2-[(cyclopropylmethyl)amino]-5-(dimethoxymethyl)pyrimidin-4-yl}-1-[(2-fluorophenyl)methyl]pyrrolidine-3-carboxylate
null
null
null
InChI=1S/C20H15Cl2F9N4O6S4/c1-3-43-14(42)13(40-15(36)17(2,38)19(26,27)28)41-16(37)33-11-10(45(39)20(29,30)31)12(44-32)34-35(11)9-7(21)4-6(5-8(9)22)18(23,24)25/h4-5,13,38H,3,32H2,1-2H3,(H,33,37)
BKBJJMQKEORTJA-UHFFFAOYSA-N
CCSC(=S)C(OC(=O)NC1=C(C(SN)=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)[S](=O)C(F)(F)F)OC(=O)C(C)(O)C(F)(F)F
C20H15Cl2F9N4O6S4
CCSC(=S)C(OC(=O)NC1=C(C(SN)=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)S(=O)C(F)(F)F)OC(=O)C(C)(O)C(F)(F)F
null
1-({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl]carbamoyl}oxy)-2-(ethylsulfanyl)-2-sulfanylideneethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
null
null
null
InChI=1S/C16H15NO3/c18-12-15(13-6-2-1-3-7-13)16(19)20-11-9-14-8-4-5-10-17-14/h1-8,10,12,15H,9,11H2
BKBKXLGUOGSFOZ-UHFFFAOYSA-N
O=CC(C(=O)OCCC1=CC=CC=N1)C1=CC=CC=C1
C16H15NO3
O=CC(C(=O)OCCC1=CC=CC=N1)C1=CC=CC=C1
null
2-(pyridin-2-yl)ethyl 3-oxo-2-phenylpropanoate
null
null
null
InChI=1S/C8H6N3O2.3C4H9.Sn/c1-13-8(12)6-4-2-3-5-7(6)10-11-9;3*1-3-4-2;/h3-5H,1H3;3*1,3-4H2,2H3;
BKBNTNORZGIIJP-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)C1=CC(C(=O)OC)=C(C=C1)N=[N+]=[N-]
C20H33N3O2Sn
CCCC[Sn](CCCC)(CCCC)C1=CC(C(=O)OC)=C(C=C1)N=[N+]=[N-]
null
methyl 2-azido-5-(tributylstannyl)benzoate
null
null
null
InChI=1S/C12H14Cl3NO2/c13-12(14,15)11(17)18-8-4-7-16-9-10-5-2-1-3-6-10/h1-3,5-6,9,11,17H,4,7-8H2
BKBPMDVTEJWVEC-UHFFFAOYSA-N
OC(OCCCN=CC1=CC=CC=C1)C(Cl)(Cl)Cl
C12H14Cl3NO2
null
null
2,2,2-trichloro-1-{3-[(phenylmethylidene)amino]propoxy}ethan-1-ol
null
null
null
InChI=1S/C27H22F2N4O/c1-18-11-20(13-23(29)12-18)17-31-27(34)10-7-24-15-26(21-3-2-4-22(28)14-21)33(32-24)25-8-5-19(16-30)6-9-25/h2-6,8-9,11-15H,7,10,17H2,1H3,(H,31,34)
BKBPZNCIBPELRN-UHFFFAOYSA-N
CC1=CC(F)=CC(CNC(=O)CCC2=NN(C(=C2)C2=CC(F)=CC=C2)C2=CC=C(C=C2)C#N)=C1
C27H22F2N4O
CC1=CC(=CC(=C1)F)CNC(=O)CCC2=NN(C(=C2)C3=CC(=CC=C3)F)C4=CC=C(C=C4)C#N
3-[1-(4-cyanophenyl)-5-(3-fluorophenyl)pyrazol-3-yl]-N-[(3-fluoro-5-methylphenyl)methyl]propanamide
3-[1-(4-cyanophenyl)-5-(3-fluorophenyl)-1H-pyrazol-3-yl]-N-[(3-fluoro-5-methylphenyl)methyl]propanamide
null
{"wo":1}
null
InChI=1S/C22H19FN2O6/c1-2-30-22(29)18-20(27)19(26)17(13-25(18)12-14-6-4-3-5-7-14)21(28)24-31-16-10-8-15(23)9-11-16/h3-11,13,27H,2,12H2,1H3,(H,24,28)
BKBRSBNFGQWNPL-UHFFFAOYSA-N
CCOC(=O)C1=C(O)C(=O)C(=CN1CC1=CC=CC=C1)C(=O)NOC1=CC=C(F)C=C1
C22H19FN2O6
null
null
ethyl 1-benzyl-5-[(4-fluorophenoxy)carbamoyl]-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylate
null
null
null
InChI=1S/C19H25N5O5.ClH/c1-5-24(6-2,7-3)18(17(26)23(4)14-11-9-8-10-12-14)28-19(27)29-22-15(13-20)16(21)25;/h8-12,18H,5-7H2,1-4H3,(H-,21,25);1H/b22-15+;
BKBXQCFXXABUBK-WXXHTBLMSA-N
[Cl-].CC[N+](CC)(CC)C(OC(=O)O\N=C(/C#N)C(N)=O)C(=O)N(C)C1=CC=CC=C1
C19H26ClN5O5
null
null
{[({[(E)-[carbamoyl(cyano)methylidene]amino]oxidanyl}carbonyl)oxy][methyl(phenyl)carbamoyl]methyl}triethylazanium chloride
null
null
null
InChI=1S/C53H32N4O/c1-3-14-33(15-4-1)35-26-28-38-37(30-35)31-45(40-19-8-7-18-39(38)40)43-22-13-25-48-50(43)44-29-27-36(32-49(44)58-48)52-54-51(34-16-5-2-6-17-34)55-53(56-52)57-46-23-11-9-20-41(46)42-21-10-12-24-47(42)57/h1-32H
BKCIBHBRROQBBY-UHFFFAOYSA-N
O1C2=CC=CC(=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=C2C=CC=CC2=C2C=CC(=CC2=C1)C1=CC=CC=C1
C53H32N4O
null
null
9-{4-phenyl-6-[13-(2-phenylphenanthren-9-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl]-1,3,5-triazin-2-yl}-9H-carbazole
null
null
null
InChI=1S/C20H26N2S.C4H4O4/c1-4-8-16-11-12-20-18(15-16)22(14-7-13-21(2)3)17-9-5-6-10-19(17)23-20;5-3(6)1-2-4(7)8/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
BKCLISFKKIJEJD-BTJKTKAUSA-N
OC(=O)\C=C/C(O)=O.CCCC1=CC=C2SC3=CC=CC=C3N(CCCN(C)C)C2=C1
C24H30N2O4S
null
null
(2Z)-but-2-enedioic acid; dimethyl[3-(2-propyl-10H-phenothiazin-10-yl)propyl]amine
null
null
null
InChI=1S/C21H20Cl2F2N6OS3/c1-11-6-15(19(24)25)28-31(11)9-17(33)30-4-2-29(3-5-30)16-10-35-21(26-16)27-20(34)13-7-12(22)8-14(23)18(13)32/h6-8,10,19,32H,2-5,9H2,1H3,(H,26,27,34)
BKCLRWZCTWUAQP-UHFFFAOYSA-N
CC1=CC(=NN1CC(=S)N1CCN(CC1)C1=CSC(NC(=S)C2=C(O)C(Cl)=CC(Cl)=C2)=N1)C(F)F
C21H20Cl2F2N6OS3
CC1=CC(=NN1CC(=S)N1CCN(CC1)C1=CSC(NC(=S)C2=C(O)C(Cl)=CC(Cl)=C2)=N1)C(F)F
null
3,5-dichloro-N-[4-(4-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]ethanethioyl}piperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzene-1-carbothioamide
null
null
null
InChI=1S/C24H23N3O5S3/c1-14(2)20(23(30)31-3)27-21(29)19(26-18(28)13-32-15-9-5-4-6-10-15)22(27)34-35-24-25-16-11-7-8-12-17(16)33-24/h4-12,19,22H,13H2,1-3H3,(H,26,28)/t19-,22-/m1/s1
BKCPBZCVIPZBEP-DENIHFKCSA-N
CC(=C(C(=O)OC)N1[C@@H]([C@@H](C1=O)NC(=O)COC2=CC=CC=C2)SSC3=NC4=CC=CC=C4S3)C
C24H23N3O5S3
CC(=C(C(=O)OC)N1C(C(C1=O)NC(=O)COC2=CC=CC=C2)SSC3=NC4=CC=CC=C4S3)C
methyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
methyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-(2-phenoxyacetamido)azetidin-1-yl]-3-methylbut-2-enoate
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0000311","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0000095","CHEMONTID:0001664","CHEMONTID:0003626","CHEMONTID:0004144","CHEMONTID:0003416","CHEMONTID:0000102","CHEMONTID:0001663","CHEMONTID:0002800","CHEMONTID:000413...
{"us":2}
null
InChI=1S/C15H26NO3Si.C5H5.5CO.Cr.Fe/c1-4-17-20(18-5-2,19-6-3)13-9-12-16-14-15-10-7-8-11-15;1-2-4-5-3-1;5*1-2;;/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3;1-5H;;;;;;;/q-3;-1;;;;;;2*+2
BKCPUCBUFVICPU-UHFFFAOYSA-N
[C-]1([Fe++]23456789[CH-]%10[CH]2=[CH]3[CH]4=[CH]5%10)([CH]6=[CH]7[CH]8=[CH]19)[C--](=[Cr++](C#[O])(C#[O])(C#[O])(C#[O])C#[O])NCCC[Si](OCC)(OCC)OCC |c:4,8,t:13,17,(4.25,7.86,;2.13,4.59,;,1.35,;1.33,2.13,;2.87,2.13,;4.21,1.35,;2.09,,;2.13,9.21,;.05,7.86,;1.38,7.09,;2.92,7.09,;5.46,8.56,;5.46,10.31,;7.22,10.31,;8.1,10.31...
C25H31CrFeNO8Si
null
null
9,9-diethoxy-4-{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'-diuid-6-yl}-3,3,3,3-tetrakis(hydroxymethyl)-1λ³,10-dioxa-5-aza-9-sila-3-chromadodec-3-en-1-yne-3,3-bis(ylium)-4,4-diuide
null
null
null
InChI=1S/C21H13F4N5O4/c22-16-13(7-8-14(21(23,24)25)17(16)33-10-4-9-26)19(32)28-20-30-29-15(34-20)11-27-18(31)12-5-2-1-3-6-12/h1-8,10H,11H2,(H,27,31)(H,28,30,32)
BKCYDUBXWGDZOS-UHFFFAOYSA-N
FC1=C(C=CC(=C1OC=CC#N)C(F)(F)F)C(=O)NC1=NN=C(CNC(=O)C2=CC=CC=C2)O1
C21H13F4N5O4
null
null
3-[(2-cyanoeth-1-en-1-yl)oxy]-2-fluoro-N-{5-[(phenylformamido)methyl]-1,3,4-oxadiazol-2-yl}-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C18H24Cl2N4OS.ClH/c1-24-16(14(19)10-22-24)13-8-15(26-17(13)20)18(25)23-12(9-21)7-11-5-3-2-4-6-11;/h8,10-12H,2-7,9,21H2,1H3,(H,23,25);1H/t12-;/m0./s1
BKCYPSKKLKPSEQ-YDALLXLXSA-N
Cl.CN1N=CC(Cl)=C1C1=C(Cl)SC(=C1)C(=O)N[C@H](CN)CC1CCCCC1
C18H25Cl3N4OS
null
null
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide hydrochloride
null
null
null
InChI=1S/C27H33F4NS2/c1-4-6-8-25(19(3)7-5-2)34-27(32-24-12-11-22(30)16-23(24)31)13-14-33-26-15-20(17-28)9-10-21(26)18-29/h9-16,19,25H,4-8,17-18H2,1-3H3/b14-13+,32-27?
BKCZILOJDOHSQR-XNTSQLSPSA-N
CCCCC(SC(\C=C\SC1=C(CF)C=CC(CF)=C1)=NC1=C(F)C=C(F)C=C1)C(C)CCC
C27H33F4NS2
null
null
(2E)-3-{[2,5-bis(fluoromethyl)phenyl]sulfanyl}-N-(2,4-difluorophenyl)-1-[(4-methylnonan-5-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H16BrNO2S/c1-23-17-10-8-16(9-11-17)21(19(22)18-3-2-12-24-18)13-14-4-6-15(20)7-5-14/h2-12H,13H2,1H3
BKDCPFJOFXAHHQ-UHFFFAOYSA-N
COC1=CC=C(C=C1)N(CC1=CC=C(Br)C=C1)C(=O)C1=CC=CS1
C19H16BrNO2S
null
null
N-[(4-bromophenyl)methyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C28H23ClF3N5O7/c1-14-9-15(10-14)20-19(12-33)36-37(21-18(29)11-16(13-34-21)28(30,31)32)22(20)35-26(40)44-24(43-25(39)27(2,3)41)23(38)42-17-7-5-4-6-8-17/h4-8,11,13,15,24,41H,1,9-10H2,2-3H3,(H,35,40)
BKDFANBJACRMGT-UHFFFAOYSA-N
CC(C)(O)C(=O)OC(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)C(=O)OC1=CC=CC=C1
C28H23ClF3N5O7
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxo-2-phenoxyethyl 2-hydroxy-2-methylpropanoate
null
null
null
InChI=1S/C16H18ClN3O/c1-11-15(16(21)10-19(2)13-7-8-13)9-18-20(11)14-5-3-12(17)4-6-14/h3-6,9,13H,7-8,10H2,1-2H3
BKDFBIMPIGBXRU-UHFFFAOYSA-N
CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)CN(C)C3CC3
C16H18ClN3O
CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)CN(C)C3CC3
1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-[cyclopropyl(methyl)amino]ethanone
1-[1-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-2-[cyclopropyl(methyl)amino]ethan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000122","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenylpyrazole","Aryl ketone","Aryl ...
{"cn":1,"ep":1,"ca":1,"us":1}
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