Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C20H19F2N3O3S/c1-4-25-19(27)17(18(26)14(9-23)24-25)16-13-8-11(28-3)5-6-12(13)10(2)7-15(16)29-20(21)22/h5-6,8,10,20,26H,4,7H2,1-3H3
BOSLKXBGTAWAPP-UHFFFAOYSA-N
CCN1N=C(C#N)C(O)=C(C1=O)C1=C(CC(C)C2=CC=C(OC)C=C12)SC(F)F
C20H19F2N3O3S
null
null
5-{2-[(difluoromethyl)sulfanyl]-7-methoxy-4-methyl-3,4-dihydronaphthalen-1-yl}-1-ethyl-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C44H56N2O10/c1-39(2)19-21-44(38(50)56-26-28-12-8-10-14-32(28)46(53)54)22-20-41(4)29(30(44)23-39)15-16-34-40(3)24-33(47)36(48)43(6,35(40)17-18-42(34,41)5)37(49)55-25-27-11-7-9-13-31(27)45(51)52/h7-15,30,33-36,47-48H,16-26H2,1-6H3/t30-,33-,34+,35+,36-,40+,41+,42+,43-,44-/m0/s1
BOSSYLHXBJNUKR-ZMMZZLAUSA-N
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)OCC4=C(C=CC=C4)[N](=O)=O)[C@]3([H])CC[C@@]12C)C(=O)OCC1=C(C=CC=C1)[N](=O)=O
C44H56N2O10
[H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CC(O)C(O)C(C)(C(=O)OCC4=C(C=CC=C4)N(=O)=O)C3([H])CCC12C)C(=O)OCC1=C(C=CC=C1)N(=O)=O
null
4,8a-bis[(2-nitrophenyl)methyl] (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate
null
null
null
InChI=1S/C50H40P2/c1-7-25-43(26-8-1)51(44-27-9-2-10-28-44,45-29-11-3-12-30-45)39-41-23-19-21-37-49(41)50-38-22-20-24-42(50)40-52(46-31-13-4-14-32-46,47-33-15-5-16-34-47)48-35-17-6-18-36-48/h1-40H
BOSUOJDXADFYNQ-UHFFFAOYSA-N
C(C1=C(C=CC=C1)C1=C(C=[P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1)=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C50H40P2
C(C1=C(C=CC=C1)C1=C(C=P(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
triphenyl({2'-[(triphenyl-λ⁵-phosphanylidene)methyl]-[1,1'-biphenyl]-2-yl}methylidene)-λ⁵-phosphane
null
null
null
InChI=1S/C20H15F4N7O3S/c1-25-35(33,34)19-17(29-6-7-31-13(18(29)32)8-14(28-31)20(22,23)24)27-16-5-3-12(10-30(16)19)11-2-4-15(21)26-9-11/h2-5,8-10,25H,6-7H2,1H3
BOSVGRHXNLDXIJ-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CN=C(F)C=C1)N1CCN2N=C(C=C2C1=O)C(F)(F)F
C20H15F4N7O3S
null
null
6-(6-fluoropyridin-3-yl)-N-methyl-2-[4-oxo-2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C20H9ClF4N4O/c1-29-18(13-4-2-10(8-26)6-15(13)21)17(16(9-27)28-29)19(30)12-5-3-11(22)7-14(12)20(23,24)25/h2-7H,1H3
BOSWEMZPSQCVQL-UHFFFAOYSA-N
CN1N=C(C#N)C(C(=O)C2=C(C=C(F)C=C2)C(F)(F)F)=C1C1=C(Cl)C=C(C=C1)C#N
C20H9ClF4N4O
null
null
5-(2-chloro-4-cyanophenyl)-4-[4-fluoro-2-(trifluoromethyl)benzoyl]-1-methyl-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C20H23BrClFN4O/c1-3-8-26(9-4-7-23)17-10-13(2)25-20-19(17)24-12-18(28)27(20)16-6-5-14(21)11-15(16)22/h5-6,10-11,24H,3-4,7-9,12H2,1-2H3
BOSWGPDNZBVADU-UHFFFAOYSA-N
CCCN(CCCF)C1=C2NCC(=O)N(C3=C(Cl)C=C(Br)C=C3)C2=NC(C)=C1
C20H23BrClFN4O
null
null
4-(4-bromo-2-chlorophenyl)-8-[(3-fluoropropyl)(propyl)amino]-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-3-one
null
null
null
InChI=1S/C36H24N2S/c1-3-11-25(12-4-1)37(26-13-5-2-6-14-26)27-19-21-28(22-20-27)38-32-17-9-7-16-31(32)35-33(38)24-23-30-29-15-8-10-18-34(29)39-36(30)35/h1-24H
BOTDNDMRAOTAAZ-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1C1=C(C=C2)N(C2=CC=CC=C12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
C36H24N2S
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)N4C5=C(C6=CC=CC=C64)C7=C(C=C5)C8=CC=CC=C8S7
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-N,N-diphenylaniline
N,N-diphenyl-4-{20-thia-9-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-9-yl}aniline
null
null
null
InChI=1S/C23H20BrN5O3S2/c1-4-31-21-20(33-3)13-34-22(21)14-8-9-19(17(24)10-14)32-12-16-15(11-25)6-5-7-18(16)29-23(30)28(2)26-27-29/h5-10,13H,4,12H2,1-3H3
BOTLTCYSWUNGGN-UHFFFAOYSA-N
CCOC1=C(SC=C1SC)C1=CC(Br)=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1
C23H20BrN5O3S2
null
null
2-({2-bromo-4-[3-ethoxy-4-(methylsulfanyl)thiophen-2-yl]phenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C13H13N3O3/c1-2-19-13(18)11-7-12(17)15-16(11)10-6-4-3-5-9(10)8-14/h3-6,11H,2,7H2,1H3,(H,15,17)
BOTQFVBPDCEHMW-UHFFFAOYSA-N
CCOC(=O)C1CC(=O)NN1C1=C(C=CC=C1)C#N
C13H13N3O3
null
null
ethyl 2-(2-cyanophenyl)-5-oxopyrazolidine-3-carboxylate
null
null
null
InChI=1S/C20H39N11O6/c1-10(18(36)37)29-16(34)13(6-7-14(22)32)31-17(35)12(5-3-9-28-20(25)26)30-15(33)11(21)4-2-8-27-19(23)24/h10-13H,2-9,21H2,1H3,(H2,22,32)(H,29,34)(H,30,33)(H,31,35)(H,36,37)(H4,23,24,27)(H4,25,26,28)/t10-,11-,12-,13-/m0/s1
BOTSWXNANREDNR-CYDGBPFRSA-N
null
C20H39N11O6
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]propanoic acid
null
{"ca":1}
null
InChI=1S/C29H38ClN5O5S2/c1-9-35(17-20-16-32-25(30)41-20)26(33-18-31)34(8)27(38)40-24(23(37)42-29(5,6)7)39-22(36)21(28(2,3)4)15-19-13-11-10-12-14-19/h10-14,16,21,24H,9,15,17H2,1-8H3/b33-26-
BOTTVPHHWLNIFI-MKFPQRGTSA-N
CCN(CC1=CN=C(Cl)S1)C(=N/C#N)\N(C)C(=O)OC(OC(=O)C(CC1=CC=CC=C1)C(C)(C)C)C(=O)SC(C)(C)C
C29H38ClN5O5S2
CCN(CC1=CN=C(Cl)S1)C(=NC#N)N(C)C(=O)OC(OC(=O)C(CC1=CC=CC=C1)C(C)(C)C)C(=O)SC(C)(C)C
null
2-(tert-butylsulfanyl)-1-({[(E)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-ethylcarbamimidoyl](methyl)carbamoyl}oxy)-2-oxoethyl 2-benzyl-3,3-dimethylbutanoate
null
null
null
InChI=1S/C22H19BrF2N2O5S/c1-6-11-9-8-10-12-13(19(31-20(24)25)33-16(11)12)14-15(30-21(29)32-22(3,4)5)17(23)26-27(7-2)18(14)28/h1,8-10,20H,7H2,2-5H3
BOTWHNOOBLDMHR-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC(C)(C)C)=C(C2=C(OC(F)F)SC3=C(C=CC=C23)C#C)C1=O
C22H19BrF2N2O5S
null
null
3-bromo-5-[2-(difluoromethoxy)-7-ethynyl-1-benzothiophen-3-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C28H31ClN2O2Si/c1-30(2)19-11-13-23-25(17-19)34(5,16-8-15-29)26-18-20(31(3)4)12-14-24(26)28(23)22-10-7-6-9-21(22)27(32)33-28/h6-7,9-14,17-18H,8,15-16H2,1-5H3/t28-,34+
BOTWYIKUNWDKCK-ZNEAUACFSA-N
CN(C)C1=CC=C2C(=C1)[Si@@](C)(CCCCl)C1=CC(=CC=C1[C@@]21OC(=O)C2=CC=CC=C12)N(C)C
C28H31ClN2O2Si
null
null
(1s,9'r)-9'-(3-chloropropyl)-6',12'-bis(dimethylamino)-9'-methyl-3H-9'-silaspiro[2-benzofuran-1,2'-tricyclo[8.4.0.0³,⁸]tetradecane]-1'(14'),3',5',7',10',12'-hexaen-3-one
null
null
null
InChI=1S/C8H15IO2/c9-5-3-7-11-8-4-1-2-6-10-8/h8H,1-7H2
BOUGTWGUWOJILO-UHFFFAOYSA-N
ICCCOC1CCCCO1
C8H15IO2
C1CCOC(C1)OCCCI
2-(3-iodopropoxy)oxane
2-(3-iodopropoxy)oxane
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0001518","CHEMONTID:0004150","CHEMONTID:0001028"],"substituents":["Oxane","Oxacycle","Acetal","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Organoiodide","Organohalogen compound","Alkyl iodide"...
{"de":2,"no":1,"se":1,"fi":1,"tw":3,"jp":4,"wo":6,"ep":11,"ca":5,"nl":1,"us":12}
null
InChI=1S/C14H15N3O4S/c1-21-13-7-6-11(9-15-13)17-14(18)16-10-4-3-5-12(8-10)22(2,19)20/h3-9H,1-2H3,(H2,16,17,18)
BOUNYJJKDXKKAC-UHFFFAOYSA-N
COC1=NC=C(C=C1)NC(=O)NC2=CC(=CC=C2)S(=O)(=O)C
C14H15N3O4S
COC1=NC=C(C=C1)NC(=O)NC2=CC(=CC=C2)S(=O)(=O)C
1-(6-methoxypyridin-3-yl)-3-(3-methylsulfonylphenyl)urea
1-(3-methanesulfonylphenyl)-3-(6-methoxypyridin-3-yl)urea
null
{"cn":1}
null
InChI=1S/C18H34O3Si/c1-5-21-18(20)17(14-22(2,3)4)12-11-16-9-6-8-15(16)10-7-13-19/h12,15-16,19H,5-11,13-14H2,1-4H3/b17-12-/t15-,16-/m0/s1
BOUODYYZLZIJDJ-XDLJQUMRSA-N
CCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCCO)/C[Si](C)(C)C
C18H34O3Si
CCOC(=O)C(=CCC1CCCC1CCCO)C[Si](C)(C)C
ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
ethyl (2E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-[(trimethylsilyl)methyl]but-2-enoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0003626","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003195"],"directParent":"CHEMONTID:0001563","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C15H11NO3S/c1-20-9-3-5-12-11(7-9)14(17)10-4-2-8(15(16)18)6-13(10)19-12/h2-7H,1H3,(H2,16,18)
BOUPIZDYPLXXGM-UHFFFAOYSA-N
CSC1=CC2=C(C=C1)OC3=C(C2=O)C=CC(=C3)C(=O)N
C15H11NO3S
CSC1=CC2=C(C=C1)OC3=C(C2=O)C=CC(=C3)C(=O)N
7-methylsulfanyl-9-oxoxanthene-3-carboxamide
7-(methylsulfanyl)-9-oxo-9H-xanthene-3-carboxamide
{"alternativeParents":["CHEMONTID:0000144","CHEMONTID:0002359","CHEMONTID:0000481","CHEMONTID:0003863","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000204","intermediateNodes":[...
{"ca":2,"fi":3,"us":1}
null
InChI=1S/C16H15N3OS/c1-13(20-19-12-15-11-17-8-9-18-15)6-7-14-4-3-5-16(10-14)21-2/h3-5,8-13H,1-2H3
BOUPJVYJVRBLDY-UHFFFAOYSA-N
CSC1=CC=CC(=C1)C#CC(C)ON=CC1=NC=CN=C1
C16H15N3OS
null
null
({4-[3-(methylsulfanyl)phenyl]but-3-yn-2-yl}oxy)[(pyrazin-2-yl)methylidene]amine
null
null
null
InChI=1S/C18H25ClN6O9S/c1-10(2)13(21-11(3)26)15(27)34-14(16(28)33-9-31-4)24-8-32-7-23(18(24)22-25(29)30)6-12-5-20-17(19)35-12/h5,10,13-14H,6-9H2,1-4H3,(H,21,26)/b22-18+/t13-,14?/m0/s1
BOUQOAIBQNBBMB-PQYYXLQMSA-N
COCOC(=O)C(OC(=O)[C@@H](NC(C)=O)C(C)C)N1COCN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O
C18H25ClN6O9S
COCOC(=O)C(OC(=O)C(NC(C)=O)C(C)C)N1COCN(CC2=CN=C(Cl)S2)C1=NN(=O)=O
null
1-[(4E)-5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinan-3-yl]-2-(methoxymethoxy)-2-oxoethyl (2S)-2-acetamido-3-methylbutanoate
null
null
null
InChI=1S/C19H19FN4O4/c1-3-28-18(27)19(16(25)23-15-7-5-4-6-14(15)20)13(10-24(2)17(19)26)12-8-21-11-22-9-12/h4-9,11,13H,3,10H2,1-2H3,(H,23,25)
BOUQXZXPCCOYRX-UHFFFAOYSA-N
CCOC(=O)C1(C(CN(C)C1=O)C1=CN=CN=C1)C(=O)NC1=C(F)C=CC=C1
C19H19FN4O4
null
null
ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methyl-2-oxo-4-(pyrimidin-5-yl)pyrrolidine-3-carboxylate
null
null
null
InChI=1S/C43H27N3O2/c47-42-35-17-9-19-39(45-37-18-8-7-16-33(37)34-22-20-31(26-40(34)45)32-15-10-24-44-27-32)41(35)43(48)46(42)38-23-21-30(28-11-3-1-4-12-28)25-36(38)29-13-5-2-6-14-29/h1-27H
BOUSLWDAPOWTQZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=C(C=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)N5C6=CC=CC=C6C7=C5C=C(C=C7)C8=CN=CC=C8)C9=CC=CC=C9
C43H27N3O2
C1=CC=C(C=C1)C2=CC(=C(C=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)N5C6=CC=CC=C6C7=C5C=C(C=C7)C8=CN=CC=C8)C9=CC=CC=C9
2-(2,4-diphenylphenyl)-4-(2-pyridin-3-ylcarbazol-9-yl)isoindole-1,3-dione
2-{5-phenyl-[1,1'-biphenyl]-2-yl}-4-[2-(pyridin-3-yl)-9H-carbazol-9-yl]-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C20H21N3O3S/c1-14-7-9-16(10-8-14)27(25,26)23-12-11-15-13-19(24)22(2)21-20(15)17-5-3-4-6-18(17)23/h3-10,15H,11-13H2,1-2H3
BOUVNAJFAZFXBI-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3CC(=O)N(N=C3C4=CC=CC=C42)C
C20H21N3O3S
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3CC(=O)N(N=C3C4=CC=CC=C42)C
2-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydropyridazino[4,3-d][1]benzazepin-3-one
4-methyl-10-(4-methylbenzenesulfonyl)-3,4,10-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,11,13-tetraen-5-one
null
null
null
InChI=1S/C24H27Cl2N5O2S/c1-6-34(7-2)30-24(33)17-12-16(25)11-15(5)20(17)29-23(32)18-13-28-31(14(3)4)22(18)21-19(26)9-8-10-27-21/h8-14H,6-7H2,1-5H3,(H,29,32)
BOUWASKXNVKGMT-UHFFFAOYSA-N
CC[S](CC)=NC(=O)C1=C(NC(=O)C2=C(N(N=C2)C(C)C)C2=C(Cl)C=CC=N2)C(C)=CC(Cl)=C1
C24H27Cl2N5O2S
null
null
N-{4-chloro-2-[(diethyl-λ⁴-sulfanylidene)carbamoyl]-6-methylphenyl}-5-(3-chloropyridin-2-yl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H21F5N4O3S/c1-33(31,32)14-8-13(5-7-26-14)27-18(30)17-15(20(23,24)25)16(12-2-3-12)28-29(17)10-11-4-6-19(21,22)9-11/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,26,27,30)/t11-/m1/s1
BOUYPEYQMBFDAP-LLVKDONJSA-N
CS(=O)(=O)C1=NC=CC(=C1)NC(=O)C2=C(C(=NN2C[C@@H]3CCC(C3)(F)F)C4CC4)C(F)(F)F
C20H21F5N4O3S
CS(=O)(=O)C1=NC=CC(=C1)NC(=O)C2=C(C(=NN2CC3CCC(C3)(F)F)C4CC4)C(F)(F)F
5-cyclopropyl-2-[[(1R)-3,3-difluorocyclopentyl]methyl]-N-(2-methylsulfonylpyridin-4-yl)-4-(trifluoromethyl)pyrazole-3-carboxamide
3-cyclopropyl-1-{[(1R)-3,3-difluorocyclopentyl]methyl}-N-(2-methanesulfonylpyridin-4-yl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C21H24FN5O/c1-21(2,20-24-19(26-28-20)14-6-3-4-7-14)27-12-15(13-9-10-13)17(25-27)18-16(22)8-5-11-23-18/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3
BOVGFIREISZPJI-UHFFFAOYSA-N
CC(C)(N1C=C(C2CC2)C(=N1)C1=C(F)C=CC=N1)C1=NC(=NO1)C1CCCC1
C21H24FN5O
null
null
2-{1-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-4-cyclopropyl-1H-pyrazol-3-yl}-3-fluoropyridine
null
null
null
InChI=1S/C23H18O8/c1-23-13-4-2-10-11(3-5-14(10)24)19(13)21(29)22-20(23)12(9-30-22)15(25)8-16(23)31-18(28)7-6-17(26)27/h2,4,9,16H,3,5-8H2,1H3,(H,26,27)/t16-,23+/m1/s1
BOVHHQURIUJAOR-MWTRTKDXSA-N
C[C@]12[C@@H](CC(=O)C3=COC(=C13)C(=O)C1=C3CCC(=O)C3=CC=C21)OC(=O)CCC(O)=O
C23H18O8
C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2OC(=O)CCC(=O)O)CCC4=O
null
4-{[(1R,18R)-1-methyl-6,11,16-trioxo-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadeca-2,4,9,12(19),14-pentaen-18-yl]oxy}-4-oxobutanoic acid
{"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0001634","CHEMONTID:0001151","CHEMONTID:0000023","CHEMONTID:0003671","CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C21H21FN2O3/c1-4-8-27-21(25)11-18(15-6-5-7-17(9-15)26-3)19(12-23)16-10-20(22)14(2)24-13-16/h4-7,9-10,13,18-19H,1,8,11H2,2-3H3/t18-,19+/m0/s1
BOVHWKAJUVANDA-RBUKOAKNSA-N
COC1=CC=CC(=C1)[C@H](CC(=O)OCC=C)[C@H](C#N)C1=CN=C(C)C(F)=C1
C21H21FN2O3
null
null
prop-2-en-1-yl (3R,4S)-4-cyano-4-(5-fluoro-6-methylpyridin-3-yl)-3-(3-methoxyphenyl)butanoate
null
null
null
InChI=1S/C23H25FN6O2/c1-6-17-12-25-16(4)29(17)21-10-15(3)22(11-14(21)2)32-13-18-19(24)8-7-9-20(18)30-23(31)28(5)26-27-30/h7-12H,6,13H2,1-5H3
BOVKOCDWLBLNKB-UHFFFAOYSA-N
CCC1=CN=C(C)N1C1=CC(C)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1C
C23H25FN6O2
null
null
1-(2-{[4-(5-ethyl-2-methyl-1H-imidazol-1-yl)-2,5-dimethylphenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H46F3N7O3/c1-23(2)47(25-15-37(39,40)16-25)35(48)27-14-24(38)7-8-30(27)50-32-19-41-22-44-34(32)46-20-36(21-46)17-26(18-36)49-31-10-12-43-29-9-11-42-28(33(29)31)6-5-13-45(3)4/h7-8,10,12,14,19,22-23,25-26,28,42H,5-6,9,11,13,15-18,20-21H2,1-4H3/t28-/m1/s1
BOVOZXYQEKVAFI-MUUNZHRXSA-N
CC(C)N(C1CC(F)(F)C1)C(=O)C1=C(OC2=CN=CN=C2N2CC3(CC(C3)OC3=C4[C@@H](CCCN(C)C)NCCC4=NC=C3)C2)C=CC(F)=C1
C37H46F3N7O3
CC(C)N(C1CC(F)(F)C1)C(=O)C1=C(OC2=CN=CN=C2N2CC3(CC(C3)OC3=C4C(CCCN(C)C)NCCC4=NC=C3)C2)C=CC(F)=C1
null
N-(3,3-difluorocyclobutyl)-2-{[4-(6-{[(5R)-5-[3-(dimethylamino)propyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy}-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy}-5-fluoro-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C21H18ClF5N4O4S/c1-4-36(33,34)18-16(28-15-8-5-11(22)10-30(15)18)31-17(32)13-9-12(35-21(26,27)20(23,24)25)6-7-14(13)29-19(31,2)3/h5-10,29H,4H2,1-3H3
BOVPNZQDTOIPQW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)N1C(=O)C2=CC(OC(F)(F)C(F)(F)F)=CC=C2NC1(C)C
C21H18ClF5N4O4S
null
null
3-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethoxy)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C20H16ClF2N3O4S/c1-3-26-18(27)16(17(13(9-24)25-26)30-20(28)29-2)15-11-5-4-6-12(21)10(11)7-8-14(15)31-19(22)23/h4-6,19H,3,7-8H2,1-2H3
BOVVYINSVNLMTF-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(=O)OC)=C(C1=O)C1=C(CCC2=C(Cl)C=CC=C12)SC(F)F
C20H16ClF2N3O4S
CCN1N=C(C#N)C(OC(=O)OC)=C(C1=O)C1=C(CCC2=C(Cl)C=CC=C12)SC(F)F
null
5-{5-chloro-2-[(difluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-3-cyano-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C19H16N4O/c1-2-23-16-11-7-6-10-15(16)21-18-14(19(23)24)12-20-17(22-18)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,20,21,22)
BOVZUXBDAUSWNO-UHFFFAOYSA-N
CCN1C2=CC=CC=C2NC2=NC(=NC=C2C1=O)C1=CC=CC=C1
C19H16N4O
CCN1C2=CC=CC=C2NC3=NC(=NC=C3C1=O)C4=CC=CC=C4
6-ethyl-2-phenyl-11H-pyrimido[5,4-c][1,5]benzodiazepin-5-one
10-ethyl-5-phenyl-2,4,6,10-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
{"alternativeParents":["CHEMONTID:0000295","CHEMONTID:0001336","CHEMONTID:0000075","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"...
{"ca":1,"us":1,"wo":1}
null
InChI=1S/C24H16N2.C7HBrCl4O2/c25-17-23-7-3-1-5-21(23)15-13-19-9-11-20(12-10-19)14-16-22-6-2-4-8-24(22)18-26;8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h1-16H;(H,13,14)
BOWCBSGAJRWOAS-UHFFFAOYSA-N
OC(=O)C1=C(Cl)C(Cl)=C(Br)C(Cl)=C1Cl.N#CC1=C(C=CC2=CC=C(C=CC3=C(C=CC=C3)C#N)C=C2)C=CC=C1
C31H17BrCl4N2O2
null
null
2-(2-{4-[2-(2-cyanophenyl)ethenyl]phenyl}ethenyl)benzonitrile; 4-bromo-2,3,5,6-tetrachlorobenzoic acid
null
null
null
InChI=1S/C23H19F7N6O4S/c1-4-35-19(37)14(9-32-21(35)40-11-22(26,27)23(28,29)30)18-20(41(38,39)34(2)3)36-10-12(5-6-16(36)33-18)17-15(25)7-13(24)8-31-17/h5-10H,4,11H2,1-3H3
BOWDTOBTPBVXJH-UHFFFAOYSA-N
CCN1C(OCC(F)(F)C(F)(F)F)=NC=C(C2=C(N3C=C(C=CC3=N2)C2=C(F)C=C(F)C=N2)[S](=O)(=O)N(C)C)C1=O
C23H19F7N6O4S
null
null
6-(3,5-difluoropyridin-2-yl)-2-[1-ethyl-6-oxo-2-(2,2,3,3,3-pentafluoropropoxy)-1,6-dihydropyrimidin-5-yl]-N,N-dimethylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C15H18O3/c1-5-15(4)6-11-12(10(3)8-18-11)14(17)13(15)9(2)7-16/h5,7-8,13-14,17H,1-2,6H2,3-4H3
BOWFCTILVYFCMZ-UHFFFAOYSA-N
CC1=COC2=C1C(O)C(C(=C)C=O)C(C)(C2)C=C
C15H18O3
null
null
2-(6-ethenyl-4-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-5-yl)prop-2-enal
null
null
null
InChI=1S/C25H31FN4O5S/c1-6-30(24(33)35-4)15-25(22(31)28-19-9-7-8-10-20(19)36-5)18(14-29(2)23(25)32)16-11-17(13-26)27-21(12-16)34-3/h7-12,18H,6,13-15H2,1-5H3,(H,28,31)
BOWFDJANLDRYOJ-UHFFFAOYSA-N
CCN(CC1(C(CN(C)C1=O)C1=CC(OC)=NC(CF)=C1)C(=O)NC1=C(SC)C=CC=C1)C(=O)OC
C25H31FN4O5S
null
null
methyl N-ethyl-N-({4-[2-(fluoromethyl)-6-methoxypyridin-4-yl]-1-methyl-3-{[2-(methylsulfanyl)phenyl]carbamoyl}-2-oxopyrrolidin-3-yl}methyl)carbamate
null
null
null
InChI=1S/C22H22BrF3N2O3S/c1-6-15(29)31-18-17(21(30)28(5)27-20(18)23)16-14-9-11(3)10(2)7-13(14)8-12(4)19(16)32-22(24,25)26/h7,9,12H,6,8H2,1-5H3
BOWHIVKZFQSEOL-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C)N=C1Br)C1=C(SC(F)(F)F)C(C)CC2=CC(C)=C(C)C=C12
C22H22BrF3N2O3S
null
null
3-bromo-1-methyl-6-oxo-5-{3,6,7-trimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C20H16BrCl2IN6OS/c1-10-7-17(13(21)8-16(10)29-19(23)18(22)11(2)25-29)32-9-12-14(24)5-4-6-15(12)30-20(31)28(3)26-27-30/h4-8H,9H2,1-3H3
BOWKQZFUKSYGDB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(Br)C=C(N3N=C(C)C(Cl)=C3Cl)C(C)=C2)C(I)=CC=C1
C20H16BrCl2IN6OS
null
null
1-[2-({[2-bromo-4-(4,5-dichloro-3-methyl-1H-pyrazol-1-yl)-5-methylphenyl]sulfanyl}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H25Cl3FN3O/c1-6-12(2)13(3)9-15-18(21(24)27-26-20(15)23)19-16(22)10-14(11-17(19)25)29-8-7-28(4)5/h9-12H,6-8H2,1-5H3
BOWUEMRIMFICQL-UHFFFAOYSA-N
CCC(C)C(C)=CC1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCCN(C)C)C=C1F
C21H25Cl3FN3O
null
null
(2-{3-chloro-4-[3,6-dichloro-5-(2,3-dimethylpent-1-en-1-yl)pyridazin-4-yl]-5-fluorophenoxy}ethyl)dimethylamine
null
null
null
InChI=1S/C20H24F2N2O2/c1-4-16-18(17-14(21)10-13(26-3)11-15(17)22)19(24(2)23-16)20(25)12-8-6-5-7-9-12/h4,10-12,20,25H,1,5-9H2,2-3H3
BOWWOGFESHGMJW-UHFFFAOYSA-N
COC1=CC(F)=C(C2=C(C(O)C3CCCCC3)N(C)N=C2C=C)C(F)=C1
C20H24F2N2O2
null
null
cyclohexyl[4-(2,6-difluoro-4-methoxyphenyl)-3-ethenyl-1-methyl-1H-pyrazol-5-yl]methanol
null
null
null
InChI=1S/C17H16ClIO2/c1-12-6-8-14(9-7-12)17(2,11-19)21-16(20)13-4-3-5-15(18)10-13/h3-10H,11H2,1-2H3
BOWYPTNXYZFXHV-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(C)(CI)OC(=O)C1=CC(Cl)=CC=C1
C17H16ClIO2
null
null
1-iodo-2-(4-methylphenyl)propan-2-yl 3-chlorobenzoate
null
null
null
InChI=1S/C39H36ClN3O8/c1-3-33(44)41-32-22-23-43(38(47)42-32)36-35(51-37(46)29-16-10-11-17-30(29)40)34(45)31(50-36)24-49-39(25-12-6-4-7-13-25,26-14-8-5-9-15-26)27-18-20-28(48-2)21-19-27/h4-23,31,34-36,45H,3,24H2,1-2H3,(H,41,42,44,47)/t31-,34-,35+,36-/m1/s1
BOXBCFLZNIWHPJ-ZQBDZJFLSA-N
CCC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=C(OC)C=C2)[C@@H](O)[C@@H]1OC(=O)C1=C(Cl)C=CC=C1
C39H36ClN3O8
CCC(=O)NC1=NC(=O)N(C=C1)C1OC(COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=C(OC)C=C2)C(O)C1OC(=O)C1=C(Cl)C=CC=C1
null
(2R,3S,4R,5R)-4-hydroxy-5-{[(4-methoxyphenyl)diphenylmethoxy]methyl}-2-(2-oxo-4-propanamido-1,2-dihydropyrimidin-1-yl)oxolan-3-yl 2-chlorobenzoate
null
null
null
InChI=1S/C21H28N4O3S/c1-16(17-2-3-19-20(12-17)28-15-27-19)24-4-6-25(7-5-24)21-22-13-18(29-21)14-23-8-10-26-11-9-23/h2-3,12-13,16H,4-11,14-15H2,1H3
BOXBMTVMTIZTNU-UHFFFAOYSA-N
CC(C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=NC=C(S4)CN5CCOCC5
C21H28N4O3S
CC(C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=NC=C(S4)CN5CCOCC5
4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine
4-[(2-{4-[1-(2H-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl}-1,3-thiazol-5-yl)methyl]morpholine
null
{"wo":1}
null
InChI=1S/C21H21F3N2O4S/c1-12-8-9-13(10-15(12)22)21(23,24)14-11-26(2)20(28)18(14)19(27)25-16-6-4-5-7-17(16)31(3,29)30/h4-10,14,18H,11H2,1-3H3,(H,25,27)
BOXGZQNTAKLZGX-UHFFFAOYSA-N
CN1CC(C(C(=O)NC2=C(C=CC=C2)[S](C)(=O)=O)C1=O)C(F)(F)C1=CC(F)=C(C)C=C1
C21H21F3N2O4S
null
null
4-[difluoro(3-fluoro-4-methylphenyl)methyl]-N-(2-methanesulfonylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C20H22O4S/c1-9-5-10(2)14(12(6-9)23-3)16-18(21)15-13-7-11(8-25-4)20(24-13)17(15)19(16)22/h5-7,13,15,17,20,22H,8H2,1-4H3
BOXMMZNOGNRNEJ-UHFFFAOYSA-N
COC1=C(C2=C(O)C3C4OC(C=C4CSC)C3C2=O)C(C)=CC(C)=C1
C20H22O4S
COC1=C(C2=C(O)C3C4OC(C=C4CSC)C3C2=O)C(C)=CC(C)=C1
null
5-hydroxy-4-(2-methoxy-4,6-dimethylphenyl)-8-[(methylsulfanyl)methyl]-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C13H13NO3/c1-8(15)12-6-10-4-5-11(17-9(2)16)7-13(10)14(12)3/h4-7H,1-3H3
BOXNAJIDDSIGHN-UHFFFAOYSA-N
CC(=O)C1=CC2=C(N1C)C=C(C=C2)OC(=O)C
C13H13NO3
CC(=O)C1=CC2=C(N1C)C=C(C=C2)OC(=O)C
(2-acetyl-1-methylindol-6-yl) acetate
2-acetyl-1-methyl-1H-indol-6-yl acetate
null
{"jp":1}
null
InChI=1S/C52H32N4S/c1-2-13-32(14-3-1)44-31-45(34-27-28-53-46(30-34)50-40-19-6-4-15-36(40)37-16-5-7-20-41(37)50)55-52(54-44)56-47-23-10-8-17-38(47)43-29-33(25-26-48(43)56)35-21-12-22-42-39-18-9-11-24-49(39)57-51(35)42/h1-31,50H
BOXNCDGWDAZYBC-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=NC(=CC(=N1)C1=CC=NC(=C1)C1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
C52H32N4S
S1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=NC(=CC(=N1)C1=CC=NC(=C1)C1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
null
9-{4-[2-(9H-fluoren-9-yl)pyridin-4-yl]-6-phenylpyrimidin-2-yl}-3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-9H-carbazole
null
null
null
InChI=1S/C18H29N3O/c1-11-13-8-9-19-16(13)15(20-17(22)18(3,4)5)12(2)14(11)10-21(6)7/h19H,8-10H2,1-7H3,(H,20,22)
BOXNQSSEMZWEFJ-UHFFFAOYSA-N
CN(C)CC1=C(C)C(NC(=O)C(C)(C)C)=C2NCCC2=C1C
C18H29N3O
CC1=C2CCNC2=C(C(=C1CN(C)C)C)NC(=O)C(C)(C)C
N-[5-[(dimethylamino)methyl]-4,6-dimethyl-2,3-dihydro-1H-indol-7-yl]-2,2-dimethylpropanamide
N-{5-[(dimethylamino)methyl]-4,6-dimethyl-2,3-dihydro-1H-indol-7-yl}-2,2-dimethylpropanamide
null
{"ca":1,"ep":1,"us":3}
null
InChI=1S/C40H63N11O11/c1-6-21(4)32(39(60)50-14-8-11-27(50)34(55)47-31(20(2)3)40(61)62)48-35(56)26-10-7-13-49(26)38(59)28-12-9-15-51(28)37(58)25(17-29(41)53)46-33(54)24(16-23-18-43-19-44-23)45-36(57)30(42)22(5)52/h18-22,24-28,30-32,52H,6-17,42H2,1-5H3,(H2,41,53)(H,43,44)(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H,61,62)/t21-...
BOXRMACFZUJUGC-UDOWQJHYSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
C40H63N11O11
null
null
(2S)-2-{[(2S)-1-[(2S,3S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carbamoylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanoic acid
null
null
null
InChI=1S/C22H14Cl2N2O2S/c23-13-9-15-18(27)11-19(28-22(15)17(24)10-13)16-12-26(14-5-2-1-3-6-14)25-21(16)20-7-4-8-29-20/h1-10,12,19H,11H2
BOXUGHCXSITUNS-UHFFFAOYSA-N
ClC1=CC(Cl)=C2OC(CC(=O)C2=C1)C1=CN(N=C1C1=CC=CS1)C1=CC=CC=C1
C22H14Cl2N2O2S
null
null
6,8-dichloro-2-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one
null
null
null
InChI=1S/C26H27N3O2S/c1-17-7-2-4-10-20(17)26(31)29-14-13-19(15-29)25-28-23(16-32-25)27-24(30)22-12-6-9-18-8-3-5-11-21(18)22/h2-5,7-8,10-11,16,19,22H,6,9,12-15H2,1H3,(H,27,30)
BOYACALWTKZHAB-UHFFFAOYSA-N
CC1=C(C=CC=C1)C(=O)N1CCC(C1)C1=NC(NC(=O)C2CCCC3=CC=CC=C23)=CS1
C26H27N3O2S
null
null
N-{2-[1-(2-methylbenzoyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl}-1,2,3,4-tetrahydronaphthalene-1-carboxamide
null
null
null
InChI=1S/C27H27FO4S2/c1-15-11-18(17-7-6-8-19(28)13-17)12-16(2)23(15)24-22(29)14-21(25(24)30)27(3,4)20-9-10-33-26(20)34(5,31)32/h6-13,21,24H,14H2,1-5H3
BOYFMPCBKISLRT-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1C(=O)CC(C1=O)C(C)(C)C1=C(SC=C1)[S](C)(=O)=O)C1=CC(F)=CC=C1
C27H27FO4S2
null
null
2-{3'-fluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-4-[2-(2-methanesulfonylthiophen-3-yl)propan-2-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C64H112N18O21S2/c1-31(2)22-39(71-47(87)24-66)56(94)80-51(34(7)8)62(100)75-38(16-17-46(67)86)63(101)82-20-13-15-45(82)60(98)69-25-48(88)68-26-49(89)72-41(27-83)57(95)74-37(18-21-105-10)54(92)73-36(14-11-12-19-65)53(91)76-40(23-32(3)4)55(93)77-42(28-84)58(96)79-44(30-104)59(97)81-50(33(5)6)61(99)70-35(9)52(90)78...
BOYRRXFWZBJZQJ-TXNIFSNFSA-N
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O
C64H112N18O21S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-4-methylpent...
null
null
null
InChI=1S/C68H114N22O20/c1-33(2)26-43(86-62(105)44(27-34(3)4)85-59(102)42(20-22-50(71)93)83-57(100)39(16-12-24-77-67(73)74)81-55(98)38(69)18-23-53(96)97)61(104)84-41(19-21-49(70)92)58(101)82-40(17-13-25-78-68(75)76)60(103)90-54(36(7)8)65(108)89-46(29-37-14-10-9-11-15-37)64(107)87-45(28-35(5)6)63(106)88-47(30-51(72)94)56...
BOYTXRLIWYPYQW-BMUNCZTCSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(O)=O
C68H114N22O20
null
null
(4S)-4-amino-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoy...
null
null
null
InChI=1S/C12H15NOS/c1-4-9-14-11-8-6-5-7-10(11)12(15)13(2)3/h4-8H,1,9H2,2-3H3
BOYXRQZAIRHXQN-UHFFFAOYSA-N
CN(C)C(=S)C1=C(OCC=C)C=CC=C1
C12H15NOS
CN(C)C(=S)C1=C(OCC=C)C=CC=C1
null
N,N-dimethyl-2-(prop-2-en-1-yloxy)benzene-1-carbothioamide
null
null
null
InChI=1S/C23H24ClF3N2O4S/c1-6-12-8-7-9-14-13(12)10-11-15(34-23(25,26)27)16(14)17-18(19(24)28-29(5)20(17)30)32-21(31)33-22(2,3)4/h7-9H,6,10-11H2,1-5H3
BOYYYJOTLIFZLX-UHFFFAOYSA-N
CCC1=C2CCC(SC(F)(F)F)=C(C2=CC=C1)C1=C(OC(=O)OC(C)(C)C)C(Cl)=NN(C)C1=O
C23H24ClF3N2O4S
null
null
tert-butyl 3-chloro-5-{5-ethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C19H22F3N3O4S/c1-18(2,3)11-4-6-12(7-5-11)30(28,29)13-8-14(23)16(24-9-13)17(27)25-10-15(26)19(20,21)22/h4-9,15,26H,10,23H2,1-3H3,(H,25,27)
BOZBBQFELBFTOV-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)[S](=O)(=O)C1=CN=C(C(=O)NCC(O)C(F)(F)F)C(N)=C1
C19H22F3N3O4S
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C2=CN=C(C(=C2)N)C(=O)NCC(C(F)(F)F)O
3-amino-5-(4-tert-butylphenyl)sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-2-carboxamide
3-amino-5-(4-tert-butylbenzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C22H19F2N3O/c1-14-20(13-27-28-14)22(26-2)11-17(18-10-16(23)8-9-21(18)24)19(12-25)15-6-4-3-5-7-15/h3-10,13,17,19H,11H2,1-2H3
BOZDCFCCXQZSCL-UHFFFAOYSA-N
CN=C(CC(C(C#N)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1)C1=C(C)ON=C1
C22H19F2N3O
null
null
3-(2,5-difluorophenyl)-5-(5-methyl-1,2-oxazol-4-yl)-5-(methylimino)-2-phenylpentanenitrile
null
null
null
InChI=1S/C4H8INO/c1-3-6(2)4(5)7/h3H2,1-2H3
BOZDSABXIPMTCZ-UHFFFAOYSA-N
CCN(C)C(=O)I
C4H8INO
CCN(C)C(=O)I
N-ethyl-N-methylcarbamoyl iodide
N-ethyl-N-methylcarbamoyl iodide
null
null
null
InChI=1S/C10H12BrN3O/c1-13-4-5-14(10(15)7-13)9-3-2-8(11)6-12-9/h2-3,6H,4-5,7H2,1H3
BOZFAACZBUMOLW-UHFFFAOYSA-N
CN1CCN(C(=O)C1)C1=CC=C(Br)C=N1
C10H12BrN3O
null
null
1-(5-bromopyridin-2-yl)-4-methylpiperazin-2-one
null
null
null
InChI=1S/C9H7Cl3FNO/c10-9(11,12)8(14)15-5-6-2-1-3-7(13)4-6/h1-4,14H,5H2
BOZHBHLJNUNVIM-UHFFFAOYSA-N
FC1=CC=CC(COC(=N)C(Cl)(Cl)Cl)=C1
C9H7Cl3FNO
C1=CC(=CC(=C1)F)COC(=N)C(Cl)(Cl)Cl
(3-fluorophenyl)methyl 2,2,2-trichloroethanimidate
(3-fluorophenyl)methyl 2,2,2-trichloroethanimidate
{"alternativeparents":["CHEMONTID:0001031","CHEMONTID:0000499","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001100","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
{"ep":3,"us":3,"wo":1}
null
InChI=1S/C7H7BF3NO3/c1-15-5-2-4(8(13)14)3-12-6(5)7(9,10)11/h2-3,13-14H,1H3
BOZHMQAZBWKIGA-UHFFFAOYSA-N
COC1=C(N=CC(=C1)B(O)O)C(F)(F)F
C7H7BF3NO3
B(C1=CC(=C(N=C1)C(F)(F)F)OC)(O)O
[5-methoxy-6-(trifluoromethyl)pyridin-3-yl]boronic acid
[5-methoxy-6-(trifluoromethyl)pyridin-3-yl]boronic acid
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000415","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001370","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000128","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C20H25N3/c1-14-11-22-19(18-3-2-4-21-12-18)23(14)13-20-8-15-5-16(9-20)7-17(6-15)10-20/h2-4,11-12,15-17H,5-10,13H2,1H3
BOZJRFNPHFMAMH-UHFFFAOYSA-N
CC1=CN=C(N1CC23CC4CC(C2)CC(C4)C3)C5=CN=CC=C5
C20H25N3
CC1=CN=C(N1CC23CC4CC(C2)CC(C4)C3)C5=CN=CC=C5
3-[1-(1-adamantylmethyl)-5-methylimidazol-2-yl]pyridine
3-{1-[(adamantan-1-yl)methyl]-5-methyl-1H-imidazol-2-yl}pyridine
null
null
null
InChI=1S/C20H44N.ClH/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1
BOZMDGZDXNLAOK-UHFFFAOYSA-M
CCCCCCCC[N+](CCCC)(CCCC)CCCC.[Cl-]
C20H44ClN
CCCCCCCC[N+](CCCC)(CCCC)CCCC.[Cl-]
tributyl(octyl)azanium chloride
tributyl(octyl)azanium chloride
{"alternativeParents":["CHEMONTID:0003931","CHEMONTID:0004150","CHEMONTID:0002449","CHEMONTID:0003609"],"directParent":"CHEMONTID:0004225","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000503","substituents":["Tetraalkylammonium salt","Hyd...
{"ca":5,"cn":28,"ep":60,"in":2,"jp":11,"no":1,"tw":2,"us":76,"wo":10}
null
InChI=1S/2C7H7NO2.C6H7N.Cu/c2*1-5-3-2-4-8-6(5)7(9)10;1-6-2-4-7-5-3-6;/h2*2-4H,1H3,(H,9,10);2-5H,1H3;/q;;;+2/p-2
BOZNUXPSIHLFCQ-UHFFFAOYSA-L
CC1=CC=[N](C=C1)[Cu++]123[O-]C(=O)C4=C(C)C=CC=[N]14.CC1=C(C(=O)[O-]2)[N]3=CC=C1
C20H19CuN3O4
null
null
null
null
null
null
InChI=1S/C76H119N25O23/c1-5-38(2)59(81)71(120)98-51(34-56(80)106)73(122)101-30-16-24-53(101)70(119)93-44(22-14-28-86-75(82)83)64(113)95-47(31-41-17-8-6-9-18-41)62(111)88-36-57(107)90-49(33-55(79)105)68(117)100-60(40(4)103)72(121)97-50(35-58(108)109)67(116)99-52(37-102)69(118)89-39(3)61(110)91-45(25-26-54(78)104)65(114)...
BOZWEKXFQKANGC-AMHBPDTJSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C76H119N25O23
CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(C(C)O)C(=O)NC(CC(O)=O)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-phenylpropanamido]acetamido}-3-carbamoylpropanamido]-3-hydroxybutanamido]-3-carboxyp...
null
null
null
InChI=1S/C22H21Cl3N2O4/c1-11(2)10-31-13-6-4-5-12(9-13)16-17(22(30)27(3)21(16)29)20(28)26-15-8-7-14(23)18(24)19(15)25/h4-9,11,16-17H,10H2,1-3H3,(H,26,28)
BOZWHHZFYVJLAY-UHFFFAOYSA-N
CC(C)COC1=CC=CC(=C1)C1C(C(=O)NC2=C(Cl)C(Cl)=C(Cl)C=C2)C(=O)N(C)C1=O
C22H21Cl3N2O4
null
null
1-methyl-4-[3-(2-methylpropoxy)phenyl]-2,5-dioxo-N-(2,3,4-trichlorophenyl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C39H24N4O/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)32-19-11-18-31-30-23-22-27(24-35(30)44-36(31)32)43-33-20-9-7-16-28(33)29-17-8-10-21-34(29)43/h1-24H/i7D,8D,9D,10D,11D,16D,17D,18D,19D,20D,21D,22D,23D,24D
BOZZJXSQSXOSMG-IDNMSARDSA-N
[2H]C1=C([2H])C([2H])=C2C(=C1[2H])N(C1=C([2H])C([2H])=C([2H])C([2H])=C21)C1=C([2H])C([2H])=C2C(OC3=C(C([2H])=C([2H])C([2H])=C23)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)=C1[2H]
C39H24N4O
null
null
9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)(3,4,6,11,12,13-²H₆)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl](²H₈)-9H-carbazole
null
null
null
InChI=1S/C23H20F2N2O5/c1-23(32-2,22(24)25)19(21(30)27-31)26-20(29)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(28)14-10-16/h7-14,19,22,28,31H,1-2H3,(H,26,29)(H,27,30)/t19-,23?/m1/s1
BPAALLKIVYZUJT-HWYAHNCWSA-N
COC(C)(C(F)F)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(O)C=C1)C(=O)NO
C23H20F2N2O5
CC(C(C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC#CC2=CC=C(C=C2)O)(C(F)F)OC
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[4-(4-hydroxyphenyl)buta-1,3-diynyl]benzamide
(2S)-4,4-difluoro-N-hydroxy-2-({4-[4-(4-hydroxyphenyl)buta-1,3-diyn-1-yl]phenyl}formamido)-3-methoxy-3-methylbutanamide
{"intermediateNodes":["CHEMONTID:0000178"],"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0000321","CHEMONTID:0004646","CHEMONTID:0001663","CHEMONTID:0000376","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents"...
{"us":1}
null
InChI=1S/C11H21NO2/c1-11(2,10(13)14-4)9-6-5-7-12(3)8-9/h9H,5-8H2,1-4H3/t9-/m0/s1
BPAATDPSFNGSDQ-VIFPVBQESA-N
CC(C)([C@H]1CCCN(C1)C)C(=O)OC
C11H21NO2
CC(C)(C1CCCN(C1)C)C(=O)OC
methyl 2-methyl-2-[(3R)-1-methylpiperidin-3-yl]propanoate
methyl 2-methyl-2-[(3R)-1-methylpiperidin-3-yl]propanoate
{"alternativeParents":["CHEMONTID:0003416","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000195","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic...
{"ca":1,"ep":1,"jp":2,"us":2,"wo":1}
null
InChI=1S/C21H26ClNO4/c1-5-16-18(6-2)23-19(14(4)20(16)27-21(24)26-7-3)13-25-12-15-10-8-9-11-17(15)22/h8-11H,5-7,12-13H2,1-4H3
BPADOUJMQQCWIG-UHFFFAOYSA-N
CCOC(=O)OC1=C(C)C(COCC2=C(Cl)C=CC=C2)=NC(CC)=C1CC
C21H26ClNO4
null
null
2-{[(2-chlorophenyl)methoxy]methyl}-5,6-diethyl-3-methylpyridin-4-yl ethyl carbonate
null
null
null
InChI=1S/C20H14F4N2O3S/c21-17-6-1-2-7-18(17)26-30(28,29)16-10-8-13(9-11-16)19(27)25-15-5-3-4-14(12-15)20(22,23)24/h1-12,26H,(H,25,27)
BPAIDGGCJXDXDV-UHFFFAOYSA-N
C1=CC=C(C(=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F)F
C20H14F4N2O3S
C1=CC=C(C(=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F)F
4-[(2-fluorophenyl)sulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
null
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0000178","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0004150","CHEMONTID:0003...
null
null
InChI=1S/C25H19F2N3O3/c1-13-3-7-16(26)9-18(13)24-29-12-20(23(32)19(11-28)22(31)15-5-6-15)25(33)30(24)17-8-4-14(2)21(27)10-17/h3-4,7-10,12,15,31H,5-6H2,1-2H3
BPAOBEMCUIHFHG-UHFFFAOYSA-N
CC1=C(F)C=C(C=C1)N1C(=O)C(=CN=C1C1=C(C)C=CC(F)=C1)C(=O)C(C#N)=C(O)C1CC1
C25H19F2N3O3
null
null
3-cyclopropyl-2-[2-(5-fluoro-2-methylphenyl)-1-(3-fluoro-4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C23H19F7N6O3/c1-11-12(2)35(21(31-11)20(26)27)13-7-8-17(14(9-13)19(24)25)38-10-15-16(36-22(37)34(3)32-33-36)5-4-6-18(15)39-23(28,29)30/h4-9,19-20H,10H2,1-3H3
BPAQGRLOWQXBQM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C(C)=C(C)N=C2C(F)F)C(F)F)C(OC(F)(F)F)=CC=C1
C23H19F7N6O3
null
null
1-(2-{[2-(difluoromethyl)-4-[2-(difluoromethyl)-4,5-dimethyl-1H-imidazol-1-yl]phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H14Cl2N2O2/c1-7(11(16)14-15(2)3)17-10-5-4-8(12)6-9(10)13/h4-7H,1-3H3,(H,14,16)
BPAQQAISZNGZIU-UHFFFAOYSA-N
CC(OC1=C(Cl)C=C(Cl)C=C1)C(=O)NN(C)C
C11H14Cl2N2O2
null
null
2-(2,4-dichlorophenoxy)-N',N'-dimethylpropanehydrazide
null
null
null
InChI=1S/C21H21N3O2/c1-3-24(4-2)20-16-13-14-9-5-8-12-18(14)26-21(16)23-19(22-20)15-10-6-7-11-17(15)25/h5-12,25H,3-4,13H2,1-2H3
BPBBBLKYCKXLGV-UHFFFAOYSA-N
CCN(CC)C1=C2CC3=CC=CC=C3OC2=NC(=N1)C4=CC=CC=C4O
C21H21N3O2
CCN(CC)C1=C2CC3=CC=CC=C3OC2=NC(=N1)C4=CC=CC=C4O
2-[4-(diethylamino)-5H-chromeno[2,3-d]pyrimidin-2-yl]phenol
2-[4-(diethylamino)-5H-chromeno[2,3-d]pyrimidin-2-yl]phenol
null
null
null
InChI=1S/C19H16ClN3O3/c1-2-10-26-19(25)14-12-22-17(13-6-5-9-21-11-13)23(18(14)24)16-8-4-3-7-15(16)20/h3-9,11-12H,2,10H2,1H3
BPBIMQRRNRVFRQ-UHFFFAOYSA-N
CCCOC(=O)C1=CN=C(N(C1=O)C1=C(Cl)C=CC=C1)C1=CN=CC=C1
C19H16ClN3O3
null
null
propyl 1-(2-chlorophenyl)-6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C37H40Cl2N8O4/c1-2-3-6-15-29-22-30-24-31(23-29)51-37-43-33(39)41-35(45-37)47(26-28-13-9-5-10-14-28)17-19-49-21-20-48-18-16-46(25-27-11-7-4-8-12-27)34-40-32(38)42-36(44-34)50-30/h4-5,7-14,22-24H,2-3,6,15-21,25-26H2,1H3
BPBJLGNBPYNJSU-UHFFFAOYSA-N
CCCCCC1=CC2=CC(OC3=NC(Cl)=NC(=N3)N(CC3=CC=CC=C3)CCOCCOCCN(CC3=CC=CC=C3)C3=NC(O2)=NC(Cl)=N3)=C1
C37H40Cl2N8O4
null
null
14,23-dibenzyl-11,26-dichloro-5-pentyl-2,8,17,20-tetraoxa-10,12,14,23,25,27,28,29-octaazatetracyclo[22.3.1.1³,⁷.1⁹,¹³]triaconta-1(27),3,5,7(30),9,11,13(29),24(28),25-nonaene
null
null
null
InChI=1S/C20H28OSi/c1-17(13-14-19-11-9-8-10-12-19)21-18(2)15-16-22(6,7)20(3,4)5/h8-12,17-18H,1-7H3/t17-,18+/m0/s1
BPBKXTUGTPCUPX-ZWKOTPCHSA-N
C[C@H](O[C@H](C)C#C[Si](C)(C)C(C)(C)C)C#CC1=CC=CC=C1
C20H28OSi
null
null
tert-butyldimethyl[(3R)-3-{[(2S)-4-phenylbut-3-yn-2-yl]oxy}but-1-yn-1-yl]silane
null
null
null
InChI=1S/C31H29N5O5S/c1-18-26(35-29(40-18)20-7-9-21(37-4)10-8-20)17-42-30-25(14-33)27(24(13-32)28(34)36-30)19-5-11-22(12-6-19)38-15-23-16-39-31(2,3)41-23/h5-12,23H,15-17H2,1-4H3,(H2,34,36)/t23-/m0/s1
BPBOEYDSRWGWOM-QHCPKHFHSA-N
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSC3=C(C(=C(C(=N3)N)C#N)C4=CC=C(C=C4)OC[C@H]5COC(O5)(C)C)C#N
C31H29N5O5S
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSC3=C(C(=C(C(=N3)N)C#N)C4=CC=C(C=C4)OCC5COC(O5)(C)C)C#N
2-amino-4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-6-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
2-amino-4-(4-{[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}phenyl)-6-({[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfanyl)pyridine-3,5-dicarbonitrile
null
{"wo":1,"us":4}
null
InChI=1S/C28H41F3N2O6S/c1-4-6-12-33(40(36,37)16-7-11-28(29,30)31)14-13-32-18-23(22-9-8-21-10-15-38-25(21)17-22)26(27(34)35)24(32)19-39-20(3)5-2/h8-10,15,17,20,23-24,26H,4-7,11-14,16,18-19H2,1-3H3,(H,34,35)/t20?,23-,24+,26-/m1/s1
BPBRLAWGOCYNIW-LZBYGOLKSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1COC(C)CC)C(O)=O)C1=CC=C2C=COC2=C1)[S](=O)(=O)CCCC(F)(F)F
C28H41F3N2O6S
null
null
(2R,3R,4S)-4-(1-benzofuran-6-yl)-2-[(butan-2-yloxy)methyl]-1-[2-(N-butyl4,4,4-trifluorobutanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C42H53NO3P.F6P/c1-6-45-35(33-47(36-22-13-8-14-23-36,37-24-15-9-16-25-37)38-26-17-10-18-27-38)32-40(39(44)29-28-34-20-11-7-12-21-34)46-43-41(2,3)30-19-31-42(43,4)5;1-7(2,3,4,5)6/h7-18,20-27,35,40H,6,19,28-33H2,1-5H3;/q+1;-1
BPBVDWIHQFDIET-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].CCOC(CC(ON1C(C)(C)CCCC1(C)C)C(=O)CCC1=CC=CC=C1)C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C42H53F6NO3P2
[F-][P+5]([F-])([F-])([F-])([F-])[F-].CCOC(CC(ON1C(C)(C)CCCC1(C)C)C(=O)CCC1=CC=CC=C1)C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
[pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide; {2-ethoxy-5-oxo-7-phenyl-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]heptyl}triphenylphosphanium
null
null
null
InChI=1S/C64H49N9O2.2Pt/c1-38-18-17-19-39(2)58(38)61-67-69-62(70-68-61)73-52-34-40(74-42-32-48(63(3,4)5)59-46-20-9-11-22-50(46)71(54(59)36-42)56-24-13-15-30-65-56)26-28-44(52)45-29-27-41(35-53(45)73)75-43-33-49(64(6,7)8)60-47-21-10-12-23-51(47)72(55(60)37-43)57-25-14-16-31-66-57;;/h9-33H,1-8H3;;/q-4;2*+2
BPBYOTCDHZJIEM-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C)C2=NN=C(N=N2)N3C4=C(C=CC(=[C-]4)OC5=CC(=C6C7=CC=CC=C7N(C6=[C-]5)C8=CC=CC=N8)C(C)(C)C)C9=C3[C-]=C(C=C9)OC1=CC(=C2C3=CC=CC=C3N(C2=[C-]1)C1=CC=CC=N1)C(C)(C)C.[Pt+2].[Pt+2]
C64H49N9O2Pt2
CC1=C(C(=CC=C1)C)C2=NN=C(N=N2)N3C4=C(C=CC(=[C-]4)OC5=CC(=C6C7=CC=CC=C7N(C6=[C-]5)C8=CC=CC=N8)C(C)(C)C)C9=C3[C-]=C(C=C9)OC1=CC(=C2C3=CC=CC=C3N(C2=[C-]1)C1=CC=CC=N1)C(C)(C)C.[Pt+2].[Pt+2]
2,7-bis[(4-tert-butyl-9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-9-[6-(2,6-dimethylphenyl)-1,2,4,5-tetrazin-3-yl]-1,8-dihydrocarbazole-1,8-diide;platinum(2+)
null
null
null
null
InChI=1S/C18H20Si/c1-15(17-11-7-5-8-12-17)16(2)19(3,4)18-13-9-6-10-14-18/h5-14H,1-2H2,3-4H3
BPCAALNHRJNNIB-UHFFFAOYSA-N
C[Si](C)(C1=CC=CC=C1)C(=C)C(=C)C2=CC=CC=C2
C18H20Si
C[Si](C)(C1=CC=CC=C1)C(=C)C(=C)C2=CC=CC=C2
dimethyl-phenyl-(3-phenylbuta-1,3-dien-2-yl)silane
dimethyl(phenyl)(3-phenylbuta-1,3-dien-2-yl)silane
{"alternativeParents":["CHEMONTID:0003196","CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000037","substituents":["Styrene","Alkylarylsilane","Hydrocarbon der...
null
null
InChI=1S/C17H28O4/c1-11(2)13-5-7-17(4,12(3)19)15(14(13)6-8-18)16-20-9-10-21-16/h8,11,13-16H,5-7,9-10H2,1-4H3
BPCBUMVINDSLOX-UHFFFAOYSA-N
CC(C)C1CCC(C)(C(C2OCCO2)C1CC=O)C(C)=O
C17H28O4
null
null
2-[3-acetyl-2-(1,3-dioxolan-2-yl)-3-methyl-6-(propan-2-yl)cyclohexyl]acetaldehyde
null
null
null
InChI=1S/C20H16ClF5N2O3/c1-3-13-5-7-14(8-6-13)17(27-28(20(24,25)26)18(29)30-4-2)15-9-11-16(12-10-15)31-19(21,22)23/h1,5-12,17,27H,4H2,2H3
BPCBWYKWBYEBAS-UHFFFAOYSA-N
CCOC(=O)N(NC(C1=CC=C(OC(F)(F)Cl)C=C1)C1=CC=C(C=C1)C#C)C(F)(F)F
C20H16ClF5N2O3
null
null
N'-{[4-(chlorodifluoromethoxy)phenyl](4-ethynylphenyl)methyl}-N-(trifluoromethyl)ethoxycarbohydrazide
null
null
null
InChI=1S/C10H7Cl2NOS/c11-8-3-1-2-7(9(8)12)6-15-10-13-4-5-14-10/h1-5H,6H2
BPCCMMLTYUCYPU-UHFFFAOYSA-N
ClC1=CC=CC(CSC2=NC=CO2)=C1Cl
C10H7Cl2NOS
null
null
2-{[(2,3-dichlorophenyl)methyl]sulfanyl}-1,3-oxazole
null
null
null
InChI=1S/C18H16F4N2O2S/c1-2-5-27-14-8-23-7-12(19)15(14)17(9-26-10-17)11-3-4-13(24-6-11)16(25)18(20,21)22/h3-4,6-8H,2,5,9-10H2,1H3
BPCHXROHYUYCDC-UHFFFAOYSA-N
CCCSC1=CN=CC(F)=C1C1(COC1)C1=CN=C(C=C1)C(=O)C(F)(F)F
C18H16F4N2O2S
null
null
2,2,2-trifluoro-1-(5-{3-[3-fluoro-5-(propylsulfanyl)pyridin-4-yl]oxetan-3-yl}pyridin-2-yl)ethan-1-one
null
null
null
InChI=1S/C23H22F3N7O4/c1-5-20-27-11-21(33(35)36)31(20)18-9-14(3)19(10-13(18)2)37-12-15-16(23(24,25)26)7-6-8-17(15)32-22(34)30(4)28-29-32/h6-11H,5,12H2,1-4H3
BPCIEKVFUKJFAY-UHFFFAOYSA-N
CCC1=NC=C(N1C1=C(C)C=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C(C)=C1)[N](=O)=O
C23H22F3N7O4
null
null
1-(2-{[4-(2-ethyl-5-nitro-1H-imidazol-1-yl)-2,5-dimethylphenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H18Cl4O2/c1-3-5-11(4-2)14(12-6-8-13(17)9-7-12)15(21)22-10-16(18,19)20/h3,5-9,11,14H,4,10H2,1-2H3/b5-3+/t11?,14-/m0/s1
BPCKJTWSIZJPGZ-LKVKKZTNSA-N
CCC(\C=C\C)[C@H](C(=O)OCC(Cl)(Cl)Cl)C1=CC=C(Cl)C=C1
C16H18Cl4O2
null
null
2,2,2-trichloroethyl (2S,4E)-2-(4-chlorophenyl)-3-ethylhex-4-enoate
null
null
null
InChI=1S/C17H19N3S.ClH/c1-19-11-8-13(9-12-19)20-14-5-2-3-6-15(14)21-16-7-4-10-18-17(16)20;/h2-7,10,13H,8-9,11-12H2,1H3;1H
BPCLYWZOLZRFBT-UHFFFAOYSA-N
Cl.CN1CCC(CC1)N1C2=CC=CC=C2SC2=CC=CN=C12
C17H20ClN3S
null
null
2-(1-methylpiperidin-4-yl)-9-thia-2,4-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3,5,7,10,12-hexaene hydrochloride
null
null
null
InChI=1S/C28H29F6N5O6/c1-25(2)22(41)39(24(43)37(25)3)13-20(21(40)36-44)38-12-11-26(35,23(38)42)15-7-9-16(10-8-15)45-14-17-18(27(29,30)31)5-4-6-19(17)28(32,33)34/h4-10,20,44H,11-14,35H2,1-3H3,(H,36,40)/t20-,26?/m1/s1
BPCRBGUJRCXWLF-TUHVGIAZSA-N
CN1C(=O)N(C[C@@H](N2CCC(N)(C2=O)C2=CC=C(OCC3=C(C=CC=C3C(F)(F)F)C(F)(F)F)C=C2)C(=O)NO)C(=O)C1(C)C
C28H29F6N5O6
CN1C(=O)N(CC(N2CCC(N)(C2=O)C2=CC=C(OCC3=C(C=CC=C3C(F)(F)F)C(F)(F)F)C=C2)C(=O)NO)C(=O)C1(C)C
null
(2R)-2-[3-amino-3-(4-{[2,6-bis(trifluoromethyl)phenyl]methoxy}phenyl)-2-oxopyrrolidin-1-yl]-N-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
null
null
null
InChI=1S/C64H92N20O20/c1-32(76-55(96)37(66)15-19-48(67)86)54(95)78-41(14-8-24-71-64(69)70)58(99)79-40(13-6-7-23-65)59(100)83-46(26-34-28-73-39-12-5-3-10-36(34)39)63(104)82-43(16-20-49(68)87)60(101)81-44(18-22-52(91)92)61(102)84-45(25-33-27-72-38-11-4-2-9-35(33)38)62(103)80-42(17-21-51(89)90)56(97)74-29-50(88)77-47(31-8...
BPCSYHVNZCBHAM-NZGGFQLZSA-N
C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(O)=O
C64H92N20O20
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]propanamido]-5-carbamimidamidopentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]-4-[({[(1S)-1-[(carboxymethyl)carbamoyl]-2-hydroxyethyl]...
null
null
null
InChI=1S/C18H18ClN/c1-18(2,13-12-15-6-4-3-5-7-15)20-14-16-8-10-17(19)11-9-16/h3-11,20H,14H2,1-2H3
BPCVBUFSQSJNMO-UHFFFAOYSA-N
CC(C)(NCC1=CC=C(Cl)C=C1)C#CC1=CC=CC=C1
C18H18ClN
null
null
[(4-chlorophenyl)methyl](2-methyl-4-phenylbut-3-yn-2-yl)amine
null
null
null
InChI=1S/C25H31NO7S/c1-34(29,30)33-22-14-8-15-25(22,23(27)31-18-20-10-4-2-5-11-20)16-9-17-26-24(28)32-19-21-12-6-3-7-13-21/h2-7,10-13,22H,8-9,14-19H2,1H3,(H,26,28)/t22-,25+/m1/s1
BPCWCCQZKJNFEG-QEFGTAAISA-N
C[S](=O)(=O)O[C@@H]1CCC[C@@]1(CCCNC(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
C25H31NO7S
null
null
benzyl (1S,2R)-1-(3-{[(benzyloxy)carbonyl]amino}propyl)-2-(methanesulfonyloxy)cyclopentane-1-carboxylate
null
null
null
InChI=1S/C21H25N3O7.C15H18N4O7S/c1-23-20(29)24(13-4-6-21(7-5-13)30-8-9-31-21)19(28)15(22-23)18(27)14-16(25)11-2-3-12(10-11)17(14)26;1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h11-13,25H,2-10H2,1H3;5-8H,4,9H2,1-3H3,(H,17,21)
BPDAMVZTWSOUEZ-UHFFFAOYSA-N
CCCOC1=NN(C(=O)N[S](=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C.CN1N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N(C2CCC3(CC2)OCCO3)C1=O
C36H43N7O14S
null
null
4-{1,4-dioxaspiro[4.5]decan-8-yl}-6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-methyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione; methyl 2-{[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)amino]sulfonyl}benzoate
null
null
null
InChI=1S/C27H37NOS2/c1-7-20(3)16-17-23(8-2)31-26(28-24-14-10-9-12-21(24)4)18-19-30-27-22(5)13-11-15-25(27)29-6/h9-15,18-20,23H,7-8,16-17H2,1-6H3/b19-18+,28-26?
BPDASWVTULVPBG-HMDSLBOWSA-N
CCC(C)CCC(CC)SC(\C=C\SC1=C(OC)C=CC=C1C)=NC1=C(C)C=CC=C1
C27H37NOS2
null
null
(2E)-3-[(2-methoxy-6-methylphenyl)sulfanyl]-1-[(6-methyloctan-3-yl)sulfanyl]-N-(2-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C22H13ClF6N4OS/c1-32-21(34)33(31-30-32)18-4-2-3-14(22(27,28)29)13(18)10-35-19-6-5-11(7-15(19)23)20-16(25)8-12(24)9-17(20)26/h2-9H,10H2,1H3
BPDCSWCVCJMLLL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(Cl)C=C(C=C2)C2=C(F)C=C(F)C=C2F)C(=CC=C1)C(F)(F)F
C22H13ClF6N4OS
null
null
1-{2-[({3-chloro-2',4',6'-trifluoro-[1,1'-biphenyl]-4-yl}sulfanyl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H21N3O2/c1-5-23-19(25)17(18(24)16(11-21)22-23)15-10-20(3,4)9-13-8-12(2)6-7-14(13)15/h6-8,10,24H,5,9H2,1-4H3
BPDJDMVGBIFJOH-UHFFFAOYSA-N
CCN1N=C(C#N)C(O)=C(C1=O)C1=CC(C)(C)CC2=CC(C)=CC=C12
C20H21N3O2
null
null
1-ethyl-4-hydroxy-6-oxo-5-(3,3,6-trimethyl-3,4-dihydronaphthalen-1-yl)-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C20H13Br2ClFN7O3/c1-33-13-8-12(31-29-16(21)17(22)30-31)20(34-2)28-14(13)10-7-9(24)3-4-11(10)27-19(32)15-18(23)26-6-5-25-15/h3-8H,1-2H3,(H,27,32)
BPDJJHXQZYVVJS-UHFFFAOYSA-N
COC1=C(N=C(OC)C(=C1)N1N=C(Br)C(Br)=N1)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC(F)=C1
C20H13Br2ClFN7O3
null
null
3-chloro-N-{2-[5-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-3,6-dimethoxypyridin-2-yl]-4-fluorophenyl}pyrazine-2-carboxamide
null
null
null