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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C14H12Cl2F2N2O3S/c1-19-8(13(17)18)5-10(21)20(14(19)22)24-9-4-3-7(6-23-2)11(15)12(9)16/h3-5,13H,6H2,1-2H3
BEASXLMADPILHM-UHFFFAOYSA-N
COCC1=C(Cl)C(Cl)=C(SN2C(=O)C=C(C(F)F)N(C)C2=O)C=C1
C14H12Cl2F2N2O3S
null
null
3-{[2,3-dichloro-4-(methoxymethyl)phenyl]sulfanyl}-6-(difluoromethyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C30H32N4O5/c1-7-22-13-8-9-17-26(22)39-25-16-11-14-23(18-25)28(33-37-5)21(3)32-31-19-24-15-10-12-20(2)27(24)29(34-38-6)30(35)36-4/h8-19H,7H2,1-6H3/b31-19?,32-21?,33-28?,34-29+
BEAUSIFYLUBBNT-NDYNBFMCSA-N
CCC1=C(OC2=CC=CC(=C2)C(=NOC)C(C)=NN=CC2=C(\C(=N/OC)C(=O)OC)C(C)=CC=C2)C=CC=C1
C30H32N4O5
null
null
methyl (2E)-2-{2-[(2-{1-[3-(2-ethylphenoxy)phenyl]-1-(methoxyimino)propan-2-ylidene}hydrazin-1-ylidene)methyl]-6-methylphenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C16H14FN3O4S/c1-25(21,22)20-12-7-8-14(13(17)9-12)23-10-15-18-19-16(24-15)11-5-3-2-4-6-11/h2-9,20H,10H2,1H3
BEAYDNLVGKNQMS-UHFFFAOYSA-N
CS(=O)(=O)NC1=CC(=C(C=C1)OCC2=NN=C(O2)C3=CC=CC=C3)F
C16H14FN3O4S
CS(=O)(=O)NC1=CC(=C(C=C1)OCC2=NN=C(O2)C3=CC=CC=C3)F
N-[3-fluoro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methanesulfonamide
N-{3-fluoro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl}methanesulfonamide
null
null
null
InChI=1S/C24H19N5O6S/c1-35-21-12-15(10-11-20(21)30)13-25-27-36(33,34)29-19-9-5-4-8-18(19)26-22(29)14-28-23(31)16-6-2-3-7-17(16)24(28)32/h2-13,27,30H,14H2,1H3
BEAYQBQVEYWTCG-UHFFFAOYSA-N
COC1=C(O)C=CC(C=NN[S](=O)(=O)N2C(CN3C(=O)C4=CC=CC=C4C3=O)=NC3=CC=CC=C23)=C1
C24H19N5O6S
null
null
2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-N'-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-1,3-benzodiazole-1-sulfonohydrazide
null
null
null
InChI=1S/C24H21BrClN3O3/c25-16-11-15(12-20(13-16)32-19-7-2-1-3-8-19)21-9-10-27-23(30)22(21)24(31)29-28-18-6-4-5-17(26)14-18/h1-8,11-14,21-22,28H,9-10H2,(H,27,30)(H,29,31)
BEBBNSQJOPSCPB-UHFFFAOYSA-N
ClC1=CC=CC(NNC(=O)C2C(CCNC2=O)C2=CC(OC3=CC=CC=C3)=CC(Br)=C2)=C1
C24H21BrClN3O3
null
null
4-(3-bromo-5-phenoxyphenyl)-N'-(3-chlorophenyl)-2-oxopiperidine-3-carbohydrazide
null
null
null
InChI=1S/C15H10Br3ClN4OS/c16-10-7-9(23-21-13(17)14(18)22-23)2-1-8(10)3-5-20-15(24)12-11(19)4-6-25-12/h1-2,4,6-7H,3,5H2,(H,20,24)
BEBIVWHPYRLUMG-UHFFFAOYSA-N
ClC1=C(SC=C1)C(=O)NCCC1=C(Br)C=C(C=C1)N1N=C(Br)C(Br)=N1
C15H10Br3ClN4OS
null
null
N-{2-[2-bromo-4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)phenyl]ethyl}-3-chlorothiophene-2-carboxamide
null
null
null
InChI=1S/C9H13N3O3/c1-6(2)12-7(5-10-14)4-8(11-12)9(13)15-3/h4-6,14H,1-3H3
BEBJMLZGYMQECP-UHFFFAOYSA-N
COC(=O)C1=NN(C(C)C)C(C=NO)=C1
C9H13N3O3
null
null
methyl 5-[(hydroxyimino)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C42H53F2N5O8S/c43-42(44)21-10-4-9-18-40(19-11-20-40)26-56-39(53)46-33-15-6-3-1-2-5-13-28-24-41(28,38(52)48-58(54,55)30-16-17-30)47-35(50)34-23-29(25-49(34)37(33)51)57-36-31(42)22-27-12-7-8-14-32(27)45-36/h7-8,10,12,14,21-22,28-30,33-34H,1-6,9,11,13,15-20,23-26H2,(H,46,53)(H,47,50)(H,48,52)/t28-,29-,33+,34+,41-...
BEBJZWVZUQRWEE-GEJNDBSWSA-N
[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@]3([H])CN1C(=O)[C@]([H])(CCCCCCC2)NC(=O)OCC1(CCC1)CCCC=CC(F)(F)C1=CC2=CC=CC=C2N=C1O3)C(=O)N[S](=O)(=O)C1CC1
C42H53F2N5O8S
[H]C12CC1(NC(=O)C1([H])CC3([H])CN1C(=O)C([H])(CCCCCCC2)NC(=O)OCC1(CCC1)CCCC=CC(F)(F)C1=CC2=CC=CC=C2N=C1O3)C(=O)NS(=O)(=O)C1CC1
null
(3'R,26'S,34'R,36'R,39'S)-N-(cyclopropanesulfonyl)-15',15'-difluoro-24',38',40'-trioxo-4',23'-dioxa-1',6',25',37'-tetraazaspiro[cyclobutane-1,21'-hexacyclo[24.13.1.1³,³⁹.0⁵,¹⁴.0⁷,¹².0³⁴,³⁶]hentetracontane]-5',7',9',11',13',16'-hexaene-36'-carboxamide
null
null
null
InChI=1S/C8H17NO.C2HF3O2/c1-8(7-10-2)3-5-9-6-4-8;3-2(4,5)1(6)7/h9H,3-7H2,1-2H3;(H,6,7)
BEBKHDWNTHYDSR-UHFFFAOYSA-N
CC1(CCNCC1)COC.C(=O)(C(F)(F)F)O
C10H18F3NO3
CC1(CCNCC1)COC.C(=O)(C(F)(F)F)O
4-(methoxymethyl)-4-methylpiperidine;2,2,2-trifluoroacetic acid
4-(methoxymethyl)-4-methylpiperidine; trifluoroacetic acid
{"alternativeParents":["CHEMONTID:0003000","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000195","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":3,"us":4,"wo":2}
null
InChI=1S/C20H19Cl2N7O4/c1-4-32-16-7-5-6-15(28-20(30)27(2)25-26-28)13(16)11-33-17-9-8-12(10-14(17)21)29-23-18(22)19(24-29)31-3/h5-10H,4,11H2,1-3H3
BEBKOIQJMJHDEE-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)N1N=C(Cl)C(OC)=N1
C20H19Cl2N7O4
null
null
1-(2-{[2-chloro-4-(4-chloro-5-methoxy-2H-1,2,3-triazol-2-yl)phenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H17F3N2O2/c1-13(2,3)12(20)19-10(6-7-21-19)9-4-5-11(18-8-9)14(15,16)17/h4-5,8,10H,6-7H2,1-3H3/t10-/m0/s1
BEBPNGLRQOWIQC-JTQLQIEISA-N
CC(C)(C)C(=O)N1OCC[C@H]1C1=CN=C(C=C1)C(F)(F)F
C14H17F3N2O2
CC(C)(C)C(=O)N1OCCC1C1=CN=C(C=C1)C(F)(F)F
2,2-dimethyl-1-[(3S)-3-[6-(trifluoromethyl)pyridin-3-yl]-1,2-oxazolidin-2-yl]propan-1-one
2,2-dimethyl-1-[(3S)-3-[6-(trifluoromethyl)pyridin-3-yl]-1,2-oxazolidin-2-yl]propan-1-one
null
null
null
InChI=1S/2C15H8Cl3N3O.2Cl.Ni/c2*16-9-5-8(13(18)11(17)6-9)7-19-21-14-10-3-1-2-4-12(10)20-15(14)22;;;/h2*1-7H,(H,20,21,22);;;/q;;2*-1;+2
BEBTXJXMZNUGTO-UHFFFAOYSA-N
ClC1=CC(C=[N]2N=C3C(NC4=CC=CC=C34)=[O][Ni++]22([Cl-])([Cl-])[O]=C3NC4=CC=CC=C4C3=N[N]2=CC2=C(Cl)C(Cl)=CC(Cl)=C2)=C(Cl)C(Cl)=C1 |c:6,12,17,28,30,34,39,43,46,52,t:1,10,14,23,26,48,(11.14,.05,;10.12,.64,;10.12,1.91,;9.01,2.55,;9.01,3.73,;7.99,4.29,;6.66,3.52,;5.33,4.29,;5.33,5.85,;3.99,6.62,;2.66,5.85,;1.33,6.62,;,5.85,;,...
C30H16Cl8N6NiO2
null
null
null
null
null
null
InChI=1S/C16H17NO4S/c1-10-9-22-15-13(20-2)14(18)17(15)12(10)16(19)21-8-11-6-4-3-5-7-11/h3-7,9,12-13,15H,8H2,1-2H3/t12?,13-,15+/m0/s1
BEBXATRESXAHCN-RGPPAHDHSA-N
[H][C@]12SC=C(C)C(N1C(=O)[C@@H]2OC)C(=O)OCC1=CC=CC=C1
C16H17NO4S
[H]C12SC=C(C)C(N1C(=O)C2OC)C(=O)OCC1=CC=CC=C1
null
benzyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
null
null
null
InChI=1S/C21H30F4N2O/c1-6-15-10-19(16(12-22)9-18(15)26-13-27(5)8-3)28-14(4)20(21(23,24)25)11-17(20)7-2/h9-10,13-14,17H,6-8,11-12H2,1-5H3
BEBYQKJBYXKFPO-UHFFFAOYSA-N
CCC1CC1(C(C)OC1=C(CF)C=C(N=CN(C)CC)C(CC)=C1)C(F)(F)F
C21H30F4N2O
null
null
N-ethyl-N'-(2-ethyl-4-{1-[2-ethyl-1-(trifluoromethyl)cyclopropyl]ethoxy}-5-(fluoromethyl)phenyl)-N-methylmethanimidamide
null
null
null
InChI=1S/C25H32ClNO2S2/c1-6-7-14-22(18(2)3)31-24(27-20-12-8-9-13-21(20)28-4)16-17-30-23-15-10-11-19(26)25(23)29-5/h8-13,15-18,22H,6-7,14H2,1-5H3/b17-16+,27-24?
BECAAJHEBKRKBC-OOKKMLTRSA-N
CCCCC(SC(\C=C\SC1=C(OC)C(Cl)=CC=C1)=NC1=C(OC)C=CC=C1)C(C)C
C25H32ClNO2S2
null
null
(2E)-3-[(3-chloro-2-methoxyphenyl)sulfanyl]-N-(2-methoxyphenyl)-1-[(2-methylheptan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H24N4O/c1-23(2)12-13-24(14-16-8-10-17(25-3)11-9-16)20-18-6-4-5-7-19(18)21-15-22-20/h4-11,15H,12-14H2,1-3H3
BECBKJSFVHDWON-UHFFFAOYSA-N
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=NC3=CC=CC=C32
C20H24N4O
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=NC3=CC=CC=C32
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-quinazolin-4-ylethane-1,2-diamine
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002314","intermediateNodes":[...
null
null
InChI=1S/C16H13F4N5O3S/c1-2-29-13(25-28-15(26)22-7-3-6-21)9-4-5-10(11(17)8-9)12-23-14(27-24-12)16(18,19)20/h4-5,8H,2-3,7H2,1H3,(H,22,26)
BECCIXJYSOPXKT-UHFFFAOYSA-N
CCSC(=NOC(=O)NCCC#N)C1=CC(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F
C16H13F4N5O3S
CCSC(=NOC(=O)NCCC#N)C1=CC(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F
null
[(ethylsulfanyl)({3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methylidene]amino N-(2-cyanoethyl)carbamate
null
null
null
InChI=1S/C21H13ClF4N6O2S2/c1-31-20(33)32(30-29-31)15-4-3-5-17(35-2)11(15)9-34-16-7-13(23)10(6-12(16)21(24,25)26)18-14(8-27)28-19(22)36-18/h3-7H,9H2,1-2H3
BECHVCKDOFSDKJ-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=C(N=C(Cl)S2)C#N)C(F)=C1)C(F)(F)F
C21H13ClF4N6O2S2
null
null
2-chloro-5-(2-fluoro-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(methylsulfanyl)phenyl]methoxy}-5-(trifluoromethyl)phenyl)-1,3-thiazole-4-carbonitrile
null
null
null
InChI=1S/C14H19NO2/c1-15-9-8-12(14(16)17-2)13(10-15)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13-/m0/s1
BECMETUEDNJRIY-STQMWFEESA-N
COC(=O)[C@H]1CCN(C)C[C@H]1C1=CC=CC=C1
C14H19NO2
COC(=O)[C@H]1CCN(C)C[C@H]1c1ccccc1
methyl (3R,4S)-1-methyl-3-phenylpiperidine-4-carboxylate
methyl (3R,4S)-1-methyl-3-phenylpiperidine-4-carboxylate
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0003416","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000303","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C23H33N5OS2/c1-17-9-8-14-21(28-23(29)27(2)25-26-28)20(17)16-30-22(24-15-18-10-6-7-11-18)31-19-12-4-3-5-13-19/h8-9,14,18-19H,3-7,10-13,15-16H2,1-2H3
BECMSSQXGFQZGQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(SC2CCCCC2)=NCC2CCCC2)C(C)=CC=C1
C23H33N5OS2
CN1N=NN(C1=O)C1=C(CSC(SC2CCCCC2)=NCC2CCCC2)C(C)=CC=C1
null
1-[2-({[(cyclohexylsulfanyl)[(cyclopentylmethyl)imino]methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H24N6O2S2/c1-4-14-11-30-22-18(14)21-19(28-15-8-6-9-15)29-12-16-13(2)7-5-10-17(16)26-20(27)25(3)23-24-26/h5,7,10-11,15H,4,6,8-9,12H2,1-3H3
BECQDZPLGWGQIL-UHFFFAOYSA-N
CCC1=CSN=C1N=C(OC1CCC1)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C20H24N6O2S2
null
null
1-{2-[({cyclobutoxy[(4-ethyl-1,2-thiazol-3-yl)imino]methyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H30O4Si/c1-15-17(21-5)11-10-16(14-20)18(15)22-12-8-9-13-23-24(6,7)19(2,3)4/h8-11,14H,12-13H2,1-7H3/b9-8+
BECRDBCTOKHCJW-CMDGGOBGSA-N
COC1=C(C)C(OC\C=C\CO[Si](C)(C)C(C)(C)C)=C(C=O)C=C1
C19H30O4Si
COC1=C(C)C(OCC=CCO[Si](C)(C)C(C)(C)C)=C(C=O)C=C1
null
2-{[(2E)-4-[(tert-butyldimethylsilyl)oxy]but-2-en-1-yl]oxy}-4-methoxy-3-methylbenzaldehyde
null
null
null
InChI=1S/C21H15ClF4N2/c1-2-16-19(21(7-8-21)11-3-5-12(23)6-4-11)18(20(22)28-27-16)17-14(25)9-13(24)10-15(17)26/h3-6,9-10H,2,7-8H2,1H3
BECSJPWOGSNKQM-UHFFFAOYSA-N
CCC1=C(C(=C(Cl)N=N1)C1=C(F)C=C(F)C=C1F)C1(CC1)C1=CC=C(F)C=C1
C21H15ClF4N2
null
null
3-chloro-6-ethyl-5-[1-(4-fluorophenyl)cyclopropyl]-4-(2,4,6-trifluorophenyl)pyridazine
null
null
null
InChI=1S/C22H20F3N5O4S/c1-4-27-35(32,33)21-19(28-18-12-14(34-3)8-10-30(18)21)15-5-6-17(29(2)20(15)31)16-11-13(7-9-26-16)22(23,24)25/h5-12,27H,4H2,1-3H3
BECSQDBTNBQUQF-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=C(OC)C=CN12)C1=CC=C(N(C)C1=O)C1=CC(=CC=N1)C(F)(F)F
C22H20F3N5O4S
null
null
N-ethyl-7-methoxy-2-[1-methyl-6-oxo-4'-(trifluoromethyl)-1,6-dihydro-[2,2'-bipyridin]-5-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C48H30N2O2/c1-6-16-42(50-43-17-7-2-12-36(43)37-13-3-8-18-44(37)50)35(11-1)31-21-23-32(24-22-31)49(33-25-27-40-38-14-4-9-19-45(38)51-47(40)29-33)34-26-28-41-39-15-5-10-20-46(39)52-48(41)30-34/h1-30H
BECVCSLGVJRIGC-UHFFFAOYSA-N
C1=CC=C(C(=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5O4)C6=CC7=C(C=C6)C8=CC=CC=C8O7)N9C1=CC=CC=C1C1=CC=CC=C19
C48H30N2O2
C1=CC=C(C(=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5O4)C6=CC7=C(C=C6)C8=CC=CC=C8O7)N9C1=CC=CC=C1C1=CC=CC=C19
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-dibenzofuran-3-yldibenzofuran-3-amine
N-[2'-(9H-carbazol-9-yl)-[1,1'-biphenyl]-4-yl]-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C44H28N2O2/c1-3-11-29(12-4-1)31-19-23-33(24-20-31)35-27-38(44-46-40-16-8-10-18-42(40)48-44)36(28-37(35)43-45-39-15-7-9-17-41(39)47-43)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-28H
BECWRZIMSWVJGW-UHFFFAOYSA-N
O1C2=CC=CC=C2N=C1C1=CC(C2=CC=C(C=C2)C2=CC=CC=C2)=C(C=C1C1=CC=C(C=C1)C1=CC=CC=C1)C1=NC2=CC=CC=C2O1
C44H28N2O2
O1C2=CC=CC=C2N=C1C1=CC(C2=CC=C(C=C2)C2=CC=CC=C2)=C(C=C1C1=CC=C(C=C1)C1=CC=CC=C1)C1=NC2=CC=CC=C2O1
null
2-[4-(1,3-benzoxazol-2-yl)-2,5-bis({[1,1'-biphenyl]-4-yl})phenyl]-1,3-benzoxazole
null
null
null
InChI=1S/C54H77NO8/c1-33(2)17-16-27-54(11,60)39-24-29-53(10)46(39)41(56)31-43-51(8)28-26-44(50(6,7)42(51)25-30-52(43,53)9)62-47(58)40(22-23-45(57)63-49(3,4)5)55-48(59)61-32-38-36-20-14-12-18-34(36)35-19-13-15-21-37(35)38/h12-15,17-21,38-44,46,56,60H,16,22-32H2,1-11H3,(H,55,59)/t39-,40-,41+,42-,43+,44-,46-,51-,52+,53+,5...
BECWWKWGGYBMQD-FAVBSJLXSA-N
[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](OC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC4C5=CC=CC=C5C5=CC=CC=C45)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C
C54H77NO8
null
null
(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 1-tert-butyl (4S)-4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanedioate
null
null
null
InChI=1S/C15H17BrClNO3/c1-4-21-15(19)14(10-20-3)18(2)12-7-5-6-11(8-12)13(16)9-17/h5-10H,4H2,1-3H3/b13-9+,14-10-
BEDAPGKMFSVZKT-ITAGJCAXSA-N
CCOC(=O)C(=C\OC)\N(C)C1=CC(=CC=C1)C(\Br)=C/Cl
C15H17BrClNO3
null
null
ethyl (2Z)-2-({3-[(E)-1-bromo-2-chloroethenyl]phenyl}(methyl)amino)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C21H16BrF3N6O3S/c1-10-12(11(2)32)7-8-15(26-10)17-18(21(23,24)25)35-19(27-17)34-9-13-14(22)5-4-6-16(13)31-20(33)30(3)28-29-31/h4-8H,9H2,1-3H3
BEDFDYWEEZWHBC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(S2)C(F)(F)F)C2=CC=C(C(C)=O)C(C)=N2)C(Br)=CC=C1
C21H16BrF3N6O3S
null
null
1-[2-({[4-(5-acetyl-6-methylpyridin-2-yl)-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy}methyl)-3-bromophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H26N2O/c1-5-13-18(4,14-9-10-15(2)3)20-19-17(21)16-11-7-6-8-12-16/h5-8,10-12,20H,1,9,13-14H2,2-4H3,(H,19,21)
BEDGPPVXNAITLB-UHFFFAOYSA-N
CC(C)=CCCC(C)(CC=C)NNC(=O)C1=CC=CC=C1
C18H26N2O
null
null
N'-(4,8-dimethylnona-1,7-dien-4-yl)benzohydrazide
null
null
null
InChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)18-8-6-7-16(13-18)9-10-17-14-19(26-15-25-5)11-12-20(17)24/h6-8,11-14H,9-10,15,24H2,1-5H3
BEDHIZVKLRBHPR-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CCC3=C(C=CC(=C3)OCOC)N
C22H30BNO4
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CCC3=C(C=CC(=C3)OCOC)N
4-(methoxymethoxy)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]aniline
4-(methoxymethoxy)-2-{2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}aniline
null
null
null
InChI=1S/C20H24N8OS4/c1-5-31-19(23-22-18(30-4)16-21-17(33-24-16)13-9-10-13)32-11-14-12(2)7-6-8-15(14)28-20(29)27(3)25-26-28/h6-8,13H,5,9-11H2,1-4H3
BEDQASUBKZQOHJ-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SC)C1=NSC(=N1)C1CC1
C20H24N8OS4
null
null
1-(2-{[({2-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)(methylsulfanyl)methylidene]hydrazin-1-ylidene}(ethylsulfanyl)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H8BrF4N3O2/c17-12-8-14(26-11-5-6-22-13(7-11)16(19,20)21)23-24(15(12)25)10-3-1-9(18)2-4-10/h1-8H
BEDQLYVIBYIKGX-UHFFFAOYSA-N
FC1=CC=C(C=C1)N1N=C(OC2=CC=NC(=C2)C(F)(F)F)C=C(Br)C1=O
C16H8BrF4N3O2
null
null
4-bromo-2-(4-fluorophenyl)-6-{[2-(trifluoromethyl)pyridin-4-yl]oxy}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C14H16ClN3/c1-18-11-3-4-12(18)7-14(6-11,9-16)10-2-5-13(15)17-8-10/h2,5,8,11-12H,3-4,6-7H2,1H3
BEDXVAYGZBJJEN-UHFFFAOYSA-N
CN1C2CCC1CC(C2)(C#N)C1=CN=C(Cl)C=C1
C14H16ClN3
CN1C2CCC1CC(C2)(C#N)C1=CN=C(Cl)C=C1
3-(6-chloropyridin-3-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
3-(6-chloropyridin-3-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0004532","CHEMONTID:0000195","CHEMONTID:0003449","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000492","intermediateNodes":[...
{"de":1,"ep":1,"gb":4,"in":1,"us":3,"wo":1}
null
InChI=1S/C20H14BrCl3N4O3S/c1-27-20(29)28(26-25-27)16-5-3-4-12(21)11(16)9-31-17-7-13(22)10(6-14(17)23)19-15(24)8-18(30-2)32-19/h3-8H,9H2,1-2H3
BEEBYYXLCVCCHS-UHFFFAOYSA-N
COC1=CC(Cl)=C(S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1Cl
C20H14BrCl3N4O3S
null
null
1-(3-bromo-2-{[2,5-dichloro-4-(3-chloro-5-methoxythiophen-2-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14Cl2N4O2S/c17-11-12(25-22-13(11)18)14-20-16(24-21-14)15(23)19-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,19,23)
BEEGUMXPDTXJOH-UHFFFAOYSA-N
ClC1=NSC(=C1Cl)C1=NOC(=N1)C(=O)NCCCCC1=CC=CC=C1
C16H14Cl2N4O2S
null
null
3-(3,4-dichloro-1,2-thiazol-5-yl)-N-(4-phenylbutyl)-1,2,4-oxadiazole-5-carboxamide
null
null
null
InChI=1S/C30H36FN11O2/c1-40-11-4-6-25(26(40)29(44)42-12-3-5-20(17-42)13-19-7-9-23(31)10-8-19)36-30(34-18-32)35-24-15-21(27(33)43)14-22(16-24)28-37-38-39-41(28)2/h7-10,14-16,20,25-26H,3-6,11-13,17H2,1-2H3,(H2,33,43)(H2,34,35,36)
BEEKCIFFWYXTLP-UHFFFAOYSA-N
CN1N=NN=C1C1=CC(=CC(NC(NC#N)=NC2CCCN(C)C2C(=O)N2CCCC(CC3=CC=C(F)C=C3)C2)=C1)C(N)=O
C30H36FN11O2
null
null
3-[N'-cyano-N''-(2-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methylpiperidin-3-yl)carbamimidamido]-5-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzamide
null
null
null
InChI=1S/C24H26F3NO3/c1-28(22(15-30-2)23(29)31-3)19-10-6-9-18(13-19)20-12-11-17(16-7-4-5-8-16)14-21(20)24(25,26)27/h6,9-16H,4-5,7-8H2,1-3H3/b22-15-
BEEMAWOJPWNGQW-JCMHNJIXSA-N
CO\C=C(/N(C)C1=CC=CC(=C1)C1=C(C=C(C=C1)C1CCCC1)C(F)(F)F)C(=O)OC
C24H26F3NO3
null
null
methyl (2Z)-2-{[4'-cyclopentyl-2'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl](methyl)amino}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C27H32N12O2S/c1-16(2)38(17(3)4)14-22-29-9-10-37(22)27-30-12-19(13-31-27)32-24(40)23-21(15-41-5)33-36-39(23)20-8-6-7-18(11-20)25-34-35-26(28)42-25/h6-13,16-17H,14-15H2,1-5H3,(H2,28,35)(H,32,40)
BEEQIJVSYHRFLN-UHFFFAOYSA-N
COCC1=C(N(N=N1)C1=CC(=CC=C1)C1=NN=C(N)S1)C(=O)NC1=CN=C(N=C1)N1C=CN=C1CN(C(C)C)C(C)C
C27H32N12O2S
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-(2-{[bis(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)pyrimidin-5-yl]-4-(methoxymethyl)-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C30H39FN2O4/c1-4-6-15-33(20(3)5-2)27(34)19-32-18-25(22-11-14-26-23(17-22)8-7-16-37-26)28(30(35)36)29(32)21-9-12-24(31)13-10-21/h9-14,17,20,25,28-29H,4-8,15-16,18-19H2,1-3H3,(H,35,36)/t20?,25-,28-,29+/m1/s1
BEEXNCJAFKONNT-NDIXAKTNSA-N
CCCCN(C(C)CC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(O)=O)C1=CC=C2OCCCC2=C1
C30H39FN2O4
null
null
(2R,3R,4S)-1-{[(butan-2-yl)(butyl)carbamoyl]methyl}-4-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C25H29FN4O8/c1-3-4-30(2)8-14(31)29-13-7-12(26)10-5-9-6-11-18(27)21(34)17(24(28)37)23(36)25(11,38)22(35)15(9)20(33)16(10)19(13)32/h7,9,11,18,32,34-35,38H,3-6,8,27H2,1-2H3,(H2,28,37)(H,29,31)/t9-,11-,18-,25-/m0/s1
BEFCXOBESJSMAG-DQNUIZSNSA-N
[H][C@@]12CC3=C(F)C=C(NC(=O)CN(C)CCC)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N)[C@]1([H])C2
C25H29FN4O8
[H]C12CC3=C(F)C=C(NC(=O)CN(C)CCC)C(O)=C3C(=O)C1=C(O)C1(O)C(=O)C(C(N)=O)=C(O)C(N)C1([H])C2
null
(4S,4aS,5aR,12aS)-4-amino-7-fluoro-3,10,12,12a-tetrahydroxy-9-{2-[methyl(propyl)amino]acetamido}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
null
null
null
InChI=1S/C22H23N7O3/c1-3-29-19(10-12-27-29)32-22(31)18-15-25-20(17-8-6-16(14-23)7-9-17)28(21(18)30)13-5-4-11-26-24-2/h6-12,15,24H,3-5,13H2,1-2H3
BEFKGEZPQFLTGJ-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(CCCC=NNC)C1=O)C1=CC=C(C=C1)C#N
C22H23N7O3
null
null
1-ethyl-1H-pyrazol-5-yl 2-(4-cyanophenyl)-1-[4-(2-methylhydrazin-1-ylidene)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C23H17F7N6O2S/c1-35-21(37)36(34-33-35)17-7-13(24)6-14(11-2-3-11)15(17)9-38-20-32-16(10-39-20)18-12(8-22(25,26)27)4-5-31-19(18)23(28,29)30/h4-7,10-11H,2-3,8-9H2,1H3
BEFNQYGFPJQUNJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(N=CC=C2CC(F)(F)F)C(F)(F)F)C(=CC(F)=C1)C1CC1
C23H17F7N6O2S
null
null
1-{3-cyclopropyl-5-fluoro-2-[({4-[4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H26N4O3S2/c1-4-31-22-14-23(34-24(22)33-3)17-10-12-18(13-11-17)32-15-20-19(16-8-9-16)6-5-7-21(20)29-25(30)28(2)26-27-29/h5-7,10-14,16H,4,8-9,15H2,1-3H3
BEFOFTXKZJVJQR-UHFFFAOYSA-N
CCOC1=C(SC)SC(=C1)C1=CC=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C25H26N4O3S2
null
null
1-[3-cyclopropyl-2-({4-[4-ethoxy-5-(methylsulfanyl)thiophen-2-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H30FN5O6S/c1-16-8-10-19(40(30,36)37)15-21(16)31-26(35)22(14-18-6-4-5-7-20(18)28)32-27(29)33-25(34)13-17-9-11-23(38-2)24(12-17)39-3/h4-12,15,22H,13-14H2,1-3H3,(H,31,35)(H2,30,36,37)(H3,29,32,33,34)/t22-/m1/s1
BEFPFKHAAQYCJY-JOCHJYFZSA-N
CC1=C(C=C(C=C1)S(=O)(=O)N)NC(=O)[C@@H](CC2=CC=CC=C2F)N=C(N)NC(=O)CC3=CC(=C(C=C3)OC)OC
C27H30FN5O6S
COc1ccc(CC(=O)NC(=N)N[C@H](Cc2ccccc2F)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-(2-fluorophenyl)-N-(2-methyl-5-sulfamoylphenyl)propanamide
(2R)-2-({[2-(3,4-dimethoxyphenyl)acetamido]methanimidoyl}amino)-3-(2-fluorophenyl)-N-(2-methyl-5-sulfamoylphenyl)propanamide
null
null
null
InChI=1S/C22H19NO7/c1-28-20(26)22(21(27)29-2)16-15(17(30-22)13-9-5-3-6-10-13)18(24)23(19(16)25)14-11-7-4-8-12-14/h3-12,15-17H,1-2H3/t15-,16-,17+/m0/s1
BEFPJZWPWPOSBB-YESZJQIVSA-N
COC(=O)C1([C@H]2[C@@H]([C@H](O1)C3=CC=CC=C3)C(=O)N(C2=O)C4=CC=CC=C4)C(=O)OC
C22H19NO7
COC(=O)C1(C2C(C(O1)C3=CC=CC=C3)C(=O)N(C2=O)C4=CC=CC=C4)C(=O)OC
dimethyl (1S,3aR,6aS)-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
1,1-dimethyl (3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-hexahydro-1H-furo[3,4-c]pyrrole-1,1-dicarboxylate
null
null
null
InChI=1S/C21H24F2N8O4S/c1-5-33-18(14-10-24-25-11-17(14)35-19(22)23)26-27-20(36-6-2)34-12-15-13(3)8-7-9-16(15)31-21(32)30(4)28-29-31/h7-11,19H,5-6,12H2,1-4H3
BEFPNYHZUXPIOG-UHFFFAOYSA-N
CCOC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)SCC)C1=CN=NC=C1OC(F)F
C21H24F2N8O4S
null
null
1-[2-({[({[5-(difluoromethoxy)pyridazin-4-yl](ethoxy)methylidene}amino)imino](ethylsulfanyl)methoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H30FN7O6S/c1-14(2)27-12-22(33)31(3)15-6-8-18(17(25)10-15)28-24(34)23-29-21(13-37-4)30-32(23)19-9-7-16(38-5)11-20(19)39(26,35)36/h6-11,14,27H,12-13H2,1-5H3,(H,28,34)(H2,26,35,36)
BEFPVGQAGURYFW-UHFFFAOYSA-N
COCC1=NN(C(=N1)C(=O)NC1=C(F)C=C(C=C1)N(C)C(=O)CNC(C)C)C1=C(C=C(OC)C=C1)[S](N)(=O)=O
C24H30FN7O6S
null
null
N-(2-fluoro-4-{N-methyl-2-[(propan-2-yl)amino]acetamido}phenyl)-1-(4-methoxy-2-sulfamoylphenyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C82H129N23O23/c1-7-44(4)65(77(123)96-55(28-29-62(86)110)69(115)91-40-63(111)93-52(19-11-13-31-83)70(116)100-59(81(127)128)35-43(2)3)102-72(118)54(21-15-33-90-82(87)88)94-73(119)56(37-48-23-25-50(109)26-24-48)97-71(117)53(20-12-14-32-84)95-75(121)60(41-106)101-79(125)66(45(5)107)103-74(120)57(36-47-17-9-8-10-18...
BEFQUTNHIYNKBH-SHJJBPDKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
C82H129N23O23
null
null
(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]hexanamido]-...
null
null
null
InChI=1S/C17H13F3O/c18-14-4-1-11(2-5-14)9-15(17(19)20)12-3-6-16-13(10-12)7-8-21-16/h1-8,10,15,17H,9H2
BEFWIHHXFGFRQP-UHFFFAOYSA-N
C1=CC(=CC=C1CC(C2=CC3=C(C=C2)OC=C3)C(F)F)F
C17H13F3O
C1=CC(=CC=C1CC(C2=CC3=C(C=C2)OC=C3)C(F)F)F
5-[1,1-difluoro-3-(4-fluorophenyl)propan-2-yl]-1-benzofuran
5-[1,1-difluoro-3-(4-fluorophenyl)propan-2-yl]-1-benzofuran
null
null
null
InChI=1S/C25H31N5O3/c31-22(16-29-10-8-17-3-1-2-4-19(17)13-29)12-27-24(32)23-11-20(7-9-26-23)28-21-14-30(15-21)25(33)18-5-6-18/h1-4,7,9,11,18,21-22,31H,5-6,8,10,12-16H2,(H,26,28)(H,27,32)/t22-/m0/s1
BEFYQAUAHCXIDZ-QFIPXVFZSA-N
C1CC1C(=O)N2CC(C2)NC3=CC(=NC=C3)C(=O)NC[C@@H](CN4CCC5=CC=CC=C5C4)O
C25H31N5O3
C1CC1C(=O)N2CC(C2)NC3=CC(=NC=C3)C(=O)NCC(CN4CCC5=CC=CC=C5C4)O
4-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-2-carboxamide
4-[(1-cyclopropanecarbonylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyridine-2-carboxamide
null
{"us":1}
null
InChI=1S/C18H18ClFN4O/c1-18(2,3)10-15(25)23-17-21-13-8-9-14(19)22-16(13)24(17)12-6-4-11(20)5-7-12/h4-9H,10H2,1-3H3,(H,21,23,25)
BEFZUXHFQCVKMC-UHFFFAOYSA-N
CC(C)(C)CC(=O)NC1=NC2=CC=C(Cl)N=C2N1C1=CC=C(F)C=C1
C18H18ClFN4O
CC(C)(C)CC(=O)NC1=NC2=C(N1C3=CC=C(C=C3)F)N=C(C=C2)Cl
N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
N-[5-chloro-3-(4-fluorophenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
{"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0000328","CHEMONTID:0003282","CHEMONTID:0004532","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004...
{"us":1}
null
InChI=1S/C53H80N16O17/c1-24(2)17-32(47(80)65-34(19-38(55)70)45(78)60-23-39(71)69-16-10-14-37(69)51(84)68-42(25(3)4)52(85)86)64-46(79)31(13-9-15-58-53(56)57)62-49(82)35(20-40(72)73)67-50(83)36(21-41(74)75)66-48(81)33(63-44(77)27(6)61-43(76)26(5)54)18-28-22-59-30-12-8-7-11-29(28)30/h7-8,11-12,22,24-27,31-37,42,59H,9-10,1...
BEGBXPBDMVGSRF-KLNZBCSYSA-N
[H]N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
C53H80N16O17
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-({2-[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]c...
null
null
null
InChI=1S/C16H18BrNO6/c1-22-14(19)10-11(15(20)23-2)13(16(21)24-3)18-12(10)8-5-4-6-9(17)7-8/h4-7,10-13,18H,1-3H3/t10-,11+,12-,13-/m1/s1
BEGDZMQTIVSDOY-YVECIDJPSA-N
COC(=O)[C@@H]1[C@@H]([C@@H](N[C@@H]1C2=CC(=CC=C2)Br)C(=O)OC)C(=O)OC
C16H18BrNO6
COC(=O)C1C(C(NC1C2=CC(=CC=C2)Br)C(=O)OC)C(=O)OC
trimethyl (2R,3S,4R,5S)-5-(3-bromophenyl)pyrrolidine-2,3,4-tricarboxylate
2,3,4-trimethyl (2R,3S,4R,5S)-5-(3-bromophenyl)pyrrolidine-2,3,4-tricarboxylate
{"alternativeParents":["CHEMONTID:0004322","CHEMONTID:0002336","CHEMONTID:0001986","CHEMONTID:0002416","CHEMONTID:0003899","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0000090","CHEMONTID:0003416","CHEMONTID:0004139","CHEMONTID:0002228","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000151...
null
null
InChI=1S/C19H13Cl2N3O/c20-14-4-6-16(7-5-14)23-24-18-8-9-19(25)13(10-18)12-22-17-3-1-2-15(21)11-17/h1-12,25H
BEGGCHCDVMJZMJ-UHFFFAOYSA-N
OC1=CC=C(C=C1C=NC1=CC(Cl)=CC=C1)N=NC1=CC=C(Cl)C=C1
C19H13Cl2N3O
null
null
4-[2-(4-chlorophenyl)diazen-1-yl]-2-{[(3-chlorophenyl)imino]methyl}phenol
null
null
null
InChI=1S/C17H17Cl2F5O3/c1-26-11-6-4-10(5-7-11)14(25)27-8-2-3-12-13(16(12,18)19)9-15(20,21)17(22,23)24/h4-7,12-13H,2-3,8-9H2,1H3/t12-,13+/m1/s1
BEGIFNPJYRVTAX-QWAQRTLVSA-N
COC1=CC=C(C=C1)C(=O)OCCC[C@@H]1[C@H](CC(F)(F)C(F)(F)F)C1(Cl)Cl
C17H17Cl2F5O3
null
null
3-[(1R,3S)-2,2-dichloro-3-(2,2,3,3,3-pentafluoropropyl)cyclopropyl]propyl 4-methoxybenzoate
null
null
null
InChI=1S/C26H32F3N5O/c1-14(2)17-11-18(22(15(3)4)20(12-17)34-21(27)9-10-30-34)13-33(19-7-8-19)26(35)23-16(5)32(6)31-24(23)25(28)29/h9-12,14-15,19,25H,7-8,13H2,1-6H3
BEGJRRSDMAHQHS-UHFFFAOYSA-N
CC(C)C1=CC(N2N=CC=C2F)=C(C(C)C)C(CN(C2CC2)C(=O)C2=C(C)N(C)N=C2C(F)F)=C1
C26H32F3N5O
null
null
N-cyclopropyl-3-(difluoromethyl)-N-{[3-(5-fluoro-1H-pyrazol-1-yl)-2,5-bis(propan-2-yl)phenyl]methyl}-1,5-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C23H19Cl2N5O2S/c1-5-14-8-7-9-18(30-23(31)29(4)27-28-30)16(14)12-32-19-11-17(24)15(10-13(19)3)21-22(25)33-20(6-2)26-21/h1,7-11H,6,12H2,2-4H3
BEGKPXRHZNDUBQ-UHFFFAOYSA-N
CCC1=NC(=C(Cl)S1)C1=CC(C)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1Cl
C23H19Cl2N5O2S
null
null
1-(2-{[5-chloro-4-(5-chloro-2-ethyl-1,3-thiazol-4-yl)-2-methylphenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H33ClF3NS2/c1-5-19(3)9-7-12-23(6-2)34-26(15-16-33-24-14-13-20(4)25(28)18-24)32-22-11-8-10-21(17-22)27(29,30)31/h8,10-11,13-19,23H,5-7,9,12H2,1-4H3/b16-15+,32-26?
BEGLJPKDOUZGEY-ZUIGUVEQSA-N
CCC(C)CCCC(CC)SC(\C=C\SC1=CC(Cl)=C(C)C=C1)=NC1=CC(=CC=C1)C(F)(F)F
C27H33ClF3NS2
null
null
(2E)-3-[(3-chloro-4-methylphenyl)sulfanyl]-1-[(7-methylnonan-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C32H28N2/c1-3-25-27-19-11-13-21-33(27)31(29(25)23-15-7-5-8-16-23)32-30(24-17-9-6-10-18-24)26(4-2)28-20-12-14-22-34(28)32/h5-22H,3-4H2,1-2H3
BEGOYOZGKLSLQV-UHFFFAOYSA-N
CCC1=C2C=CC=CN2C(C2=C(C(CC)=C3C=CC=CN23)C2=CC=CC=C2)=C1C1=CC=CC=C1
C32H28N2
null
null
1,1'-diethyl-2,2'-diphenyl-3,3'-biindolizine
null
null
null
InChI=1S/C15H6BrF5N6O2/c16-9-1-2-10(28-14-23-4-7(5-24-14)13(17)18)12(8(9)3-22)27-6-11(25-26-27)29-15(19,20)21/h1-2,4-6,13H
BEGVTAGBIBQRJY-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N3C=C(OC(F)(F)F)N=N3)C(C#N)=C(Br)C=C2)N=C1
C15H6BrF5N6O2
FC(F)C1=CN=C(OC2=C(N3C=C(OC(F)(F)F)N=N3)C(C#N)=C(Br)C=C2)N=C1
null
6-bromo-3-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-2-[4-(trifluoromethoxy)-1H-1,2,3-triazol-1-yl]benzonitrile
null
null
null
InChI=1S/C21H17I2N5O3/c1-27-21(29)28(26-25-27)19-4-2-3-14(12-5-6-12)16(19)10-30-20-24-18(11-31-20)15-8-7-13(22)9-17(15)23/h2-4,7-9,11-12H,5-6,10H2,1H3
BEGXSGFGCIQWBU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CO2)C2=C(I)C=C(I)C=C2)C(=CC=C1)C1CC1
C21H17I2N5O3
null
null
1-[3-cyclopropyl-2-({[4-(2,4-diiodophenyl)-1,3-oxazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C51H40N2/c1-33-22-25-47-42(28-33)43-29-34(2)23-26-48(43)53(47)50-31-36(35-14-7-5-8-15-35)24-27-49(50)52(38-17-9-6-10-18-38)46-21-13-16-37-30-45-41(32-40(37)46)39-19-11-12-20-44(39)51(45,3)4/h5-32H,1-4H3
BEGYLISYHUSJCM-UHFFFAOYSA-N
CC1=CC=C2N(C3=CC=C(C)C=C3C2=C1)C1=C(C=CC(=C1)C1=CC=CC=C1)N(C1=CC=CC=C1)C1=C2C=C3C4=CC=CC=C4C(C)(C)C3=CC2=CC=C1
C51H40N2
CC1=CC=C2N(C3=CC=C(C)C=C3C2=C1)C1=C(C=CC(=C1)C1=CC=CC=C1)N(C1=CC=CC=C1)C1=C2C=C3C4=CC=CC=C4C(C)(C)C3=CC2=CC=C1
null
N-{11,11-dimethyl-11H-benzo[b]fluoren-6-yl}-3-(3,6-dimethyl-9H-carbazol-9-yl)-N-phenyl-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C25H24F4N4O3S2/c1-5-7-15-11-17(23(35-4)37-15)16-10-14(2)21(12-19(16)26)36-13-18-20(33-24(34)32(3)30-31-33)8-6-9-22(18)38-25(27,28)29/h6,8-12H,5,7,13H2,1-4H3
BEGZLUCULCFKHO-UHFFFAOYSA-N
CCCC1=CC(=C(OC)S1)C1=CC(C)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1F
C25H24F4N4O3S2
null
null
1-(2-{[5-fluoro-4-(2-methoxy-5-propylthiophen-3-yl)-2-methylphenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H27FN4O5/c1-16(20-9-4-5-10-21(20)23(29-32)25(31)33-2)27-28-22(18-11-12-18)24(30-34-3)35-19-8-6-7-17(15-19)13-14-26/h4-10,15,18,32H,11-14H2,1-3H3/b27-16+,28-22+,29-23+,30-24-
BEGZYMQSAPYWPH-ZSSJLYBHSA-N
CO\N=C(/OC1=CC(CCF)=CC=C1)\C(=N\N=C(/C)C1=C(C=CC=C1)\C(=N/O)\C(=O)OC)\C1CC1
C25H27FN4O5
null
null
methyl (2E)-2-{2-[(1E)-1-[(E)-2-[(2Z)-1-cyclopropyl-2-[3-(2-fluoroethyl)phenoxy]-2-(methoxyimino)ethylidene]hydrazin-1-ylidene]ethyl]phenyl}-2-(N-hydroxyimino)acetate
null
null
null
InChI=1S/C23H28N2O4/c1-6-8-17-12-11-16-10-9-14(3)13-18(16)19(17)20-21(29-23(27)28-5)15(4)24-25(7-2)22(20)26/h9-10,13H,6-8,11-12H2,1-5H3
BEHBCJAICMFYFB-UHFFFAOYSA-N
CCCC1=C(C2=CC(C)=CC=C2CC1)C1=C(OC(=O)OC)C(C)=NN(CC)C1=O
C23H28N2O4
null
null
1-ethyl-3-methyl-5-(7-methyl-2-propyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C20H15BrF3N5O3S/c1-25-33(31,32)17-5-4-14(16-8-11(6-7-26-16)20(22,23)24)28-18(17)29-10-27-15-9-12(21)2-3-13(15)19(29)30/h2-9,25,27H,10H2,1H3
BEHDBIDZLRMJAI-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C(C=C1)C1=CC(=CC=N1)C(F)(F)F)N1CNC2=CC(Br)=CC=C2C1=O
C20H15BrF3N5O3S
null
null
6-(7-bromo-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-methyl-4'-(trifluoromethyl)-[2,2'-bipyridine]-5-sulfonamide
null
null
null
InChI=1S/C22H20ClF2N7O2/c1-12-6-9-17(20(26-12)21(24)25)31-18(23)10-19(27-31)34-11-15-14(13-7-8-13)4-3-5-16(15)32-22(33)30(2)28-29-32/h3-6,9-10,13,21H,7-8,11H2,1-2H3
BEHGIDMZMCMPEL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(Cl)=C2)C2=C(N=C(C)C=C2)C(F)F)C(=CC=C1)C1CC1
C22H20ClF2N7O2
null
null
1-{2-[({5-chloro-1-[2-(difluoromethyl)-6-methylpyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C39H32N2O2/c1-27-13-15-32(40(30-16-20-33(42-2)21-17-30)31-18-22-34(43-3)23-19-31)26-36(27)28-14-24-39-37(25-28)35-11-7-8-12-38(35)41(39)29-9-5-4-6-10-29/h4-26H,1-3H3
BEHHDEGDUNUMIR-UHFFFAOYSA-N
COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C)C(=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1
C39H32N2O2
COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C)C(=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1
null
N,N-bis(4-methoxyphenyl)-4-methyl-3-(9-phenyl-9H-carbazol-3-yl)aniline
null
null
null
InChI=1S/C16H13BrN2O2/c1-18(12-8-6-11(17)7-9-12)10-19-15(20)13-4-2-3-5-14(13)16(19)21/h2-9H,10H2,1H3
BEHJSHGIMPVBDH-UHFFFAOYSA-N
CN(CN1C(=O)C2=CC=CC=C2C1=O)C1=CC=C(Br)C=C1
C16H13BrN2O2
CN(CN1C(=O)C2=CC=CC=C2C1=O)C3=CC=C(C=C3)Br
2-[(4-bromo-N-methylanilino)methyl]isoindole-1,3-dione
2-{[(4-bromophenyl)(methyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C26H29ClN2O4S/c1-16-11-13-17(14-12-16)29-19(15-33-2)25(27)28-23(26(29)32)24(31)22-20(30)9-6-10-21(22)34-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3
BEHQDVSMNMXTNG-UHFFFAOYSA-N
COCC1=C(Cl)N=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1C1CCC(C)CC1
C26H29ClN2O4S
null
null
5-chloro-6-(methoxymethyl)-1-(4-methylcyclohexyl)-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C50H44IO4P4.Na/c52-56(43-25-9-1-10-26-43,44-27-11-2-12-28-44)41-58(54,47-33-17-5-18-34-47,48-35-19-6-20-36-48)51-59(55,49-37-21-7-22-38-49,50-39-23-8-24-40-50)42-57(53,45-29-13-3-14-30-45)46-31-15-4-16-32-46;/h1-40H,41-42H2;/q-1;+1
BEHUHPOGTPPUDC-UHFFFAOYSA-N
O=[P]1(C[P](=[O][Na+]2[O]=[P](C[P](=O)([I-]12)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C50H44INaO4P4
null
null
4,6-dioxo-2,2,4,4,6,6,8,8-octaphenyl-3H,4H,5H,6H,7H,10H-5λ⁵,1λ³,9λ³,2λ⁵,4λ⁶,6λ⁶,8λ⁵--1λ⁵-ioda-3λ³-oxa-4λ⁵,6λ⁶-diphospha-2-sodacyclohexa[1,2-a]1λ⁵-ioda-3λ³-oxa-4λ⁵,6λ⁶-diphospha-2-sodacyclohexan-10-ylium-5-id-5-yl
null
null
null
InChI=1S/C22H21ClFN5O5S/c1-35(31,32)22-18(19(28-34-22)12-8-13(20(25)26)10-14(24)9-12)21(30)27-17-3-2-15(11-16(17)23)29-4-6-33-7-5-29/h2-3,8-11H,4-7H2,1H3,(H3,25,26)(H,27,30)
BEIAMCKWICDPPM-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C(=O)NC2=C(Cl)C=C(C=C2)N2CCOCC2)C(=NO1)C1=CC(=CC(F)=C1)C(N)=N
C22H21ClFN5O5S
CS(=O)(=O)C1=C(C(=O)NC2=C(Cl)C=C(C=C2)N2CCOCC2)C(=NO1)C1=CC(=CC(F)=C1)C(N)=N
null
3-(3-carbamimidoyl-5-fluorophenyl)-N-[2-chloro-4-(morpholin-4-yl)phenyl]-5-methanesulfonyl-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C25H30O5/c1-5-20-7-11-22(12-8-20)25(27)30-16-15-29-23-13-9-21(10-14-23)17-18(3)19(4)24(26)28-6-2/h7-14H,5-6,15-17H2,1-4H3/b19-18-
BEIASASZGHVUNI-HNENSFHCSA-N
CCOC(=O)C(\C)=C(\C)CC1=CC=C(OCCOC(=O)C2=CC=C(CC)C=C2)C=C1
C25H30O5
null
null
2-{4-[(2Z)-4-ethoxy-2,3-dimethyl-4-oxobut-2-en-1-yl]phenoxy}ethyl 4-ethylbenzoate
null
null
null
InChI=1S/C14H14N4S.2HI/c1-17-7-3-11(4-8-17)13-15-16-14(19-13)12-5-9-18(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2
BEIBQUOMLNFMJH-UHFFFAOYSA-L
C[N+]1=CC=C(C=C1)C2=NN=C(S2)C3=CC=[N+](C=C3)C.[I-].[I-]
C14H14I2N4S
C[N+]1=CC=C(C=C1)C2=NN=C(S2)C3=CC=[N+](C=C3)C.[I-].[I-]
2,5-bis(1-methylpyridin-1-ium-4-yl)-1,3,4-thiadiazole diiodide
1-methyl-4-[5-(1-methylpyridin-1-ium-4-yl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium diiodide
{"alternativeParents":["CHEMONTID:0001764","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003932","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0004543","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C20H22N2O3/c21-19(25)20(17-8-4-7-16(13-17)18(23)24)9-11-22(12-10-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H2,21,25)(H,23,24)
BEIHEQSBCMNFQF-UHFFFAOYSA-N
NC(=O)C1(CCN(CC2=CC=CC=C2)CC1)C1=CC(=CC=C1)C(O)=O
C20H22N2O3
null
null
3-(1-benzyl-4-carbamoylpiperidin-4-yl)benzoic acid
null
null
null
InChI=1S/C34H30F3NO10/c1-15-26(38-32(44)34(35,36)37)20(48-31(43)16-8-4-3-5-9-16)12-22(46-15)47-21-14-33(2,45)13-19-23(21)30(42)25-24(29(19)41)27(39)17-10-6-7-11-18(17)28(25)40/h3-11,15,20-22,26,41-42,45H,12-14H2,1-2H3,(H,38,44)
BEIIZQBGCHPNKW-UHFFFAOYSA-N
CC1OC(CC(OC(=O)C2=CC=CC=C2)C1NC(=O)C(F)(F)F)OC1CC(C)(O)CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O
C34H30F3NO10
null
null
2-methyl-3-(2,2,2-trifluoroacetamido)-6-[(3,5,12-trihydroxy-3-methyl-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]oxan-4-yl benzoate
null
null
null
InChI=1S/C23H21F3N4O3S/c1-13(15-5-4-6-16(22(15)24)23(25)26)29-19-7-8-27-20-10-21(33-2)17(9-18(19)20)14-11-28-30(12-14)34(3,31)32/h4-13,23H,1-3H3,(H,27,29)/t13-/m1/s1
BEIKMUITTCABEF-CYBMUJFWSA-N
C[C@H](C1=C(C(=CC=C1)C(F)F)F)NC2=C3C=C(C(=CC3=NC=C2)OC)C4=CN(N=C4)S(=O)(=O)C
C23H21F3N4O3S
CC(C1=C(C(=CC=C1)C(F)F)F)NC2=C3C=C(C(=CC3=NC=C2)OC)C4=CN(N=C4)S(=O)(=O)C
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonylpyrazol-4-yl)quinolin-4-amine
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1-methanesulfonyl-1H-pyrazol-4-yl)-7-methoxyquinolin-4-amine
null
null
null
InChI=1S/C18H14F7NO2S/c1-2-8-29(27,28)14-10-26-7-6-13(14)15(17(22,23)18(15,24)25)11-4-3-5-12(9-11)16(19,20)21/h3-7,9-10H,2,8H2,1H3
BEIKVKCSIKCGEK-UHFFFAOYSA-N
CCC[S](=O)(=O)C1=CN=CC=C1C1(C2=CC(=CC=C2)C(F)(F)F)C(F)(F)C1(F)F
C18H14F7NO2S
null
null
3-(propane-1-sulfonyl)-4-{2,2,3,3-tetrafluoro-1-[3-(trifluoromethyl)phenyl]cyclopropyl}pyridine
null
null
null
InChI=1S/C25H24F4N4O4S/c1-5-7-14-13-38-23(22(14)36-4)15-10-17(25(27,28)29)21(11-18(15)26)37-12-16-19(8-6-9-20(16)35-3)33-24(34)32(2)30-31-33/h6,8-11,13H,5,7,12H2,1-4H3
BEINLMXORZEMRJ-UHFFFAOYSA-N
CCCC1=CSC(=C1OC)C1=CC(=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H24F4N4O4S
CCCC1=CSC(=C1OC)C1=CC(=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
null
1-(2-{[5-fluoro-4-(3-methoxy-4-propylthiophen-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H10BrClF3N7O4S2/c1-30-18(32)31(29-28-30)13-4-2-3-12(20)11(13)8-35-17-27-15(16(21)36-17)10-5-14(26-7-9(10)6-25)37(33,34)19(22,23)24/h2-5,7H,8H2,1H3
BEJBAKJDVSWWPB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(Cl)S2)C2=CC(=NC=C2C#N)[S](=O)(=O)C(F)(F)F)C(Br)=CC=C1
C19H10BrClF3N7O4S2
null
null
4-(2-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-chloro-1,3-thiazol-4-yl)-6-trifluoromethanesulfonylpyridine-3-carbonitrile
null
null
null
InChI=1S/C25H24Cl2N2O4S/c1-3-7-18-15-29(17-8-5-4-6-9-17)23-14-22(27)19(13-24(23)34(32,33)28(18)2)16-10-11-21(26)20(12-16)25(30)31/h4-6,8-14,18H,3,7,15H2,1-2H3,(H,30,31)/t18-/m1/s1
BEJCCANTLJCSLW-GOSISDBHSA-N
CCC[C@@H]1CN(C2=CC=CC=C2)C2=CC(Cl)=C(C=C2[S](=O)(=O)N1C)C1=CC(C(O)=O)=C(Cl)C=C1
C25H24Cl2N2O4S
CCCC1CN(C2=CC=CC=C2)C2=CC(Cl)=C(C=C2S(=O)(=O)N1C)C1=CC(C(O)=O)=C(Cl)C=C1
null
2-chloro-5-[(3R)-7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-propyl-2,3,4,5-tetrahydro-1λ⁶,2,5-benzothiadiazepin-8-yl]benzoic acid
null
null
null
InChI=1S/C21H14BrF3N6O/c1-12-10-17(28-29-19(12)31-26-11-18(22)30-31)14-7-3-5-9-16(14)27-20(32)13-6-2-4-8-15(13)21(23,24)25/h2-11H,1H3,(H,27,32)
BEJDXHLKJBSNIY-UHFFFAOYSA-N
CC1=C(N=NC(=C1)C1=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1)N1N=CC(Br)=N1
C21H14BrF3N6O
null
null
N-{2-[6-(4-bromo-2H-1,2,3-triazol-2-yl)-5-methylpyridazin-3-yl]phenyl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C20H19F3N2O4S/c1-9-7-14(30-19(22)23)15(12-6-5-11(21)8-13(9)12)16-17(29-20(27)28-4)10(2)24-25(3)18(16)26/h5-6,8-9,19H,7H2,1-4H3
BEJGQUHQQHHLRZ-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1C)C1=C(CC(C)C2=CC(F)=CC=C12)SC(F)F
C20H19F3N2O4S
null
null
5-{2-[(difluoromethyl)sulfanyl]-6-fluoro-4-methyl-3,4-dihydronaphthalen-1-yl}-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C17H15F2N9OS2/c1-9-5-4-6-13(28-17(29)27(3)24-25-28)11(9)8-30-16(15(18)19)23-21-10(2)14-12(7-20)22-26-31-14/h4-6,15H,8H2,1-3H3
BEJMRZLBINFJIW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(=NN=C(C)C2=C(N=NS2)C#N)C(F)F)C(C)=CC=C1
C17H15F2N9OS2
null
null
5-(1-{2-[2,2-difluoro-1-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)ethylidene]hydrazin-1-ylidene}ethyl)-1,2,3-thiadiazole-4-carbonitrile
null
null
null
InChI=1S/C34H30F3N5O3/c1-21-9-11-24(12-10-21)32(38-45-19-22-5-3-6-26(17-22)33(36)37)25-15-16-31(29(35)18-25)44-20-28-27(23-13-14-23)7-4-8-30(28)42-34(43)41(2)39-40-42/h3-12,15-18,23,33H,13-14,19-20H2,1-2H3
BEJNDURYJMURMJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C(=NOCC2=CC(=CC=C2)C(F)F)C2=CC=C(C)C=C2)C(=CC=C1)C1CC1
C34H30F3N5O3
null
null
1-[3-cyclopropyl-2-({4-[({[3-(difluoromethyl)phenyl]methoxy}imino)(4-methylphenyl)methyl]-2-fluorophenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H21N3.HI/c13-12(15-5-1-2-6-15)14-11-8-9-3-4-10(11)7-9;/h9-11H,1-8H2,(H2,13,14);1H/t9-,10+,11+;/m0./s1
BEJPEPHSNBJHAJ-RIAUZDOBSA-N
I.[H][C@]12CC[C@]([H])(C1)[C@@H](C2)NC(=N)N1CCCC1
C12H22IN3
I.[H]C12CCC([H])(C1)C(C2)NC(=N)N1CCCC1
null
N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]pyrrolidine-1-carboximidamide hydroiodide
null
null
null
InChI=1S/C42H76N12O14S/c1-21(2)15-27(51-40(66)31(20-56)54-34(60)24(43)12-14-69-7)35(61)47-18-32(57)48-30(19-55)39(65)49-25(10-11-33(58)59)36(62)52-29(17-23(5)6)38(64)53-28(16-22(3)4)37(63)50-26(41(67)68)9-8-13-46-42(44)45/h21-31,55-56H,8-20,43H2,1-7H3,(H,47,61)(H,48,57)(H,49,65)(H,50,63)(H,51,66)(H,52,62)(H,53,64)(H,54...
BEJRFKXHVMBPSP-NLXVKQHPSA-N
CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C42H76N12O14S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-4-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C19H19ClO2S2/c1-3-15-12(18-14(21)10-23-16(4-2)19(18)22)9-17(24-15)11-7-5-6-8-13(11)20/h5-9,16,22H,3-4,10H2,1-2H3
BEJRLBUUKAIZAT-UHFFFAOYSA-N
CCC1SCC(=O)C(C2=C(CC)SC(=C2)C2=C(Cl)C=CC=C2)=C1O
C19H19ClO2S2
null
null
4-[5-(2-chlorophenyl)-2-ethylthiophen-3-yl]-6-ethyl-5-hydroxy-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C31H49ClN6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-43-31(40)44-30(29(39)33-2)37-25-35(3)24-36(28(37)23-38(41)42)22-26-18-19-27(32)34-21-26/h7-8,18-19,21,23,30H,4-6,9-17,20,22,24-25H2,1-3H3,(H,33,39)/b8-7-,28-23+
BEJSSRCRQDMTCG-SHTWJMPKSA-N
CCCC\C=C/CCCCCCCCCCOC(=O)OC(N1CN(C)CN(CC2=CN=C(Cl)C=C2)\C1=C/[N](=O)=O)C(=O)NC
C31H49ClN6O6
null
null
2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-5-methyl-2-(nitromethylidene)-1,3,5-triazinan-1-yl]-2-({[(11Z)-hexadec-11-en-1-yloxy]carbonyl}oxy)-N-methylacetamide
null
null
null
InChI=1S/C32H21NO/c1-2-13-26(14-3-1)33(27-18-17-22-9-4-5-10-23(22)19-27)29-15-8-16-30-32(29)28-20-24-11-6-7-12-25(24)21-31(28)34-30/h1-21H
BEJXNQZFQKRZLW-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=CC3=CC=CC=C3C=C2)C4=C5C(=CC=C4)OC6=CC7=CC=CC=C7C=C65
C32H21NO
C1=CC=C(C=C1)N(C2=CC3=CC=CC=C3C=C2)C4=C5C(=CC=C4)OC6=CC7=CC=CC=C7C=C65
N-naphthalen-2-yl-N-phenylnaphtho[2,3-b][1]benzofuran-1-amine
N-(naphthalen-2-yl)-N-phenyl-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-12-amine
null
null
null
InChI=1S/C15H11BrF3NO/c16-13-8-6-12(7-9-13)14(11-4-2-1-3-5-11)20-21-10-15(17,18)19/h1-9H,10H2/b20-14-
BEJZLGUESVIRPB-ZHZULCJRSA-N
FC(F)(F)CO\N=C(\C1=CC=CC=C1)C1=CC=C(Br)C=C1
C15H11BrF3NO
FC(F)(F)CON=C(C1=CC=CC=C1)C1=CC=C(Br)C=C1
null
(Z)-[(4-bromophenyl)(phenyl)methylidene](2,2,2-trifluoroethoxy)amine
null
null
null
InChI=1S/C19H21ClF2N4O2/c1-3-4-5-13(12-9-28-14-8-10(27-2)6-7-11(12)14)24-19-25-16(20)15(17(21)22)18(23)26-19/h6-9,13,17H,3-5H2,1-2H3,(H3,23,24,25,26)
BEJZQQQLIJGPOA-UHFFFAOYSA-N
CCCCC(NC1=NC(N)=C(C(F)F)C(Cl)=N1)C1=COC2=CC(OC)=CC=C12
C19H21ClF2N4O2
null
null
6-chloro-5-(difluoromethyl)-N2-[1-(6-methoxy-1-benzofuran-3-yl)pentyl]pyrimidine-2,4-diamine
null
null
null
InChI=1S/C22H20BrClN4O2S2/c1-12-8-15(14-9-21(31-4)32-13(14)2)18(24)10-20(12)30-11-16-17(23)6-5-7-19(16)28-22(29)27(3)25-26-28/h5-10H,11H2,1-4H3
BEKAOUHBVFQZBJ-UHFFFAOYSA-N
CSC1=CC(=C(C)S1)C1=CC(C)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1Cl
C22H20BrClN4O2S2
null
null
1-[3-bromo-2-({5-chloro-2-methyl-4-[2-methyl-5-(methylsulfanyl)thiophen-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H18N2O6S/c1-14(21)25-13-20-18(22)12-19(27(20,23)24)11-15-6-5-9-17(10-15)26-16-7-3-2-4-8-16/h2-10H,11-13H2,1H3
BEKCEERJFRNOAI-UHFFFAOYSA-N
CC(=O)OCN1C(=O)CN(CC2=CC(OC3=CC=CC=C3)=CC=C2)[S]1(=O)=O
C18H18N2O6S
null
null
{1,1,3-trioxo-5-[(3-phenoxyphenyl)methyl]-1λ⁶,2,5-thiadiazolidin-2-yl}methyl acetate
null
null
null
InChI=1S/C26H36O13/c1-35-17-10-14(5-6-16(17)38-26-24(34)23(33)22(32)20(12-29)39-26)25(15(30)11-28)37-19-9-13(4-3-7-27)8-18(36-2)21(19)31/h5-6,8-10,15,20,22-34H,3-4,7,11-12H2,1-2H3/t15-,20-,22-,23+,24-,25-,26-/m1/s1
BEKHWWJHMZTRDE-KCIKJFTMSA-N
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(=C1)[C@@H](OC1=CC(CCCO)=CC(OC)=C1O)[C@H](O)CO
C26H36O13
null
null
(2S,3R,4S,5S,6R)-2-{4-[(1R,2R)-2,3-dihydroxy-1-[2-hydroxy-5-(3-hydroxypropyl)-3-methoxyphenoxy]propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
null
null
null
InChI=1S/C41H59N13O20/c1-17(2)6-20(36(68)52-24(11-32(62)63)39(71)50-21(8-27(43)55)37(69)53-25(41(73)74)12-33(64)65)48-28(56)14-45-40(72)26-4-3-5-54(26)29(57)15-46-35(67)22(9-30(58)59)51-38(70)23(10-31(60)61)49-34(66)19(42)7-18-13-44-16-47-18/h13,16-17,19-26H,3-12,14-15,42H2,1-2H3,(H2,43,55)(H,44,47)(H,45,72)(H,46,67)(H...
BEKIRKNVTNIOQE-CAQMSIDYSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C41H59N13O20
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-carboxypropanamido]acetyl}pyrrolidin-2-yl]formamido}acetamido)-4-methylpentanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]butanedioic acid
null
null
null
InChI=1S/C20H23F3N2O6/c1-3-31-19(29)24-6-7-30-10-14-12(20(21,22)23)4-5-13(25-14)18(28)17-15(26)8-11(2)9-16(17)27/h4-5,11,26H,3,6-10H2,1-2H3,(H,24,29)
BEKJTRBHDUZKHZ-UHFFFAOYSA-N
CCOC(=O)NCCOCC1=NC(=CC=C1C(F)(F)F)C(=O)C1=C(O)CC(C)CC1=O
C20H23F3N2O6
null
null
ethyl N-(2-{[6-(2-hydroxy-4-methyl-6-oxocyclohex-1-ene-1-carbonyl)-3-(trifluoromethyl)pyridin-2-yl]methoxy}ethyl)carbamate
null
null
null
InChI=1S/C14H13N3O7/c1-7(18)16-14(12(19)20,13(21)22)5-8-6-15-9-3-2-4-10(11(8)9)17(23)24/h2-4,6,15H,5H2,1H3,(H,16,18)(H,19,20)(H,21,22)
BEKNILQTZYEJEU-UHFFFAOYSA-N
CC(=O)NC(CC1=CNC2=CC=CC(=C12)[N](=O)=O)(C(O)=O)C(O)=O
C14H13N3O7
null
null
2-acetamido-2-[(4-nitro-1H-indol-3-yl)methyl]propanedioic acid
null
null
null
InChI=1S/C56H90N18O24/c1-25(2)43(44(59)87)73-54(97)36-9-6-20-74(36)55(98)33(21-37(58)77)70-50(93)29-11-14-38(78)62-18-4-3-7-27(64-45(88)26(57)10-15-39(79)80)46(89)71-34(23-75)52(95)67-30(12-16-40(81)82)48(91)65-28(8-5-19-63-56(60)61)47(90)72-35(24-76)53(96)68-31(13-17-41(83)84)49(92)69-32(22-42(85)86)51(94)66-29/h25-36...
BEKPQFMYAHNTQD-VXKOCGGISA-N
CC(C)[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=N)N=C(O)[C@@H]1CCC(O)=NCCCC[C@H](N=C(O)[C@@H](N)CCC(O)=O)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCC(O)=O)C(O)=N[C@@H](CCCNC(N)=N)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCC(O)=O)C(O)=N[C@@H](CC(O)=O)C(O)=N1)C(O)=N
C56H90N18O24
CC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)C2CCC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)O)CCC(=O)O)CO)CCCN=C(N)N)CCC(=O)O)CO)NC(=O)C(CCC(=O)O)N
(4S)-4-amino-5-[[(2S,5S,8S,11S,14S,17S,20S,29S)-20-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-5,14-bis(2-carboxyethyl)-17-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-2,11-bis(hydroxymethyl)-3,6,9,12,15,18,23,30-octaoxo-1,4,7,10,13...
null
{"alternativeparents":["CHEMONTID:0001995","CHEMONTID:0004323","CHEMONTID:0004310","CHEMONTID:0002966","CHEMONTID:0000064","CHEMONTID:0001189","CHEMONTID:0004322","CHEMONTID:0002309","CHEMONTID:0003023","CHEMONTID:0002256","CHEMONTID:0000489","CHEMONTID:0000341","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:000166...
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