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/C7H13ClO/c1-4-9-6-5(2)7(6,3)8/h5-6H,4H2,1-3H3/t5-,6+,7+/m0/s1
ADAWUHLVOCGPIW-RRKCRQDMSA-N
CCO[C@@H]1[C@H](C)[C@@]1(C)Cl
C7H13ClO
CCOC1C(C)C1(C)Cl
null
(1R,2R,3S)-1-chloro-2-ethoxy-1,3-dimethylcyclopropane
null
null
null
InChI=1S/C11H18O3/c1-11(2)13-9-7-5-3-4-6-8(7)12-10(9)14-11/h7-10H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1
ADBAAHQNPVWJBA-ZYUZMQFOSA-N
[H][C@@]12CCCC[C@@]1([H])[C@@]1([H])OC(C)(C)O[C@@]1([H])O2
C11H18O3
null
null
(1R,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.4.0.0²,⁶]dodecane
null
null
null
InChI=1S/CO2.ClF/c2-1-3;1-2/i;1+0
ADBCPNYVQCIVJJ-QMVMUTFZSA-N
F[35Cl].O=C=O
CClFO2
null
null
(³⁵Cl)chlorofluorane; methanedione
null
null
null
InChI=1S/C17H23ClSSi/c1-12(2)20(18,13(3)4)17-16(10-11-19-17)15-8-6-14(5)7-9-15/h6-13H,1-5H3
ADBDJLMFWSTOFV-UHFFFAOYSA-N
CC(C)[Si](Cl)(C(C)C)C1=C(C=CS1)C1=CC=C(C)C=C1
C17H23ClSSi
CC1=CC=C(C=C1)C2=C(SC=C2)[Si](C(C)C)(C(C)C)Cl
chloro-[3-(4-methylphenyl)thiophen-2-yl]-di(propan-2-yl)silane
chloro[3-(4-methylphenyl)thiophen-2-yl]bis(propan-2-yl)silane
{"alternativeParents":["CHEMONTID:0003196","CHEMONTID:0000097","CHEMONTID:0003896","CHEMONTID:0004144","CHEMONTID:0004444","CHEMONTID:0003998","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C12H18N2O2.C4H9NO3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-3(6)2-8-4(5)7/h10H,4-7H2,1-3H3;3,6H,2H2,1H3,(H2,5,7)
ADBHOZMLKOHYIR-UHFFFAOYSA-N
CC(O)COC(N)=O.CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
C16H27N3O5
null
null
2-hydroxypropyl carbamate; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
null
null
null
InChI=1S/C29H22N4O3/c34-21-8-5-17(6-9-21)20-14-30-29(31-15-20)33-16-23-26(32-24-4-2-1-3-22(24)28(23)35)27(33)19-7-10-25-18(13-19)11-12-36-25/h1-10,13-15,27,34H,11-12,16H2,(H,32,35)
ADBNJRUMOMUCOF-UHFFFAOYSA-N
C1COC2=C1C=C(C=C2)C3C4=C(CN3C5=NC=C(C=N5)C6=CC=C(C=C6)O)C(=O)C7=CC=CC=C7N4
C29H22N4O3
C1COC2=C1C=C(C=C2)C3C4=C(CN3C5=NC=C(C=N5)C6=CC=C(C=C6)O)C(=O)C7=CC=CC=C7N4
3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-hydroxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
3-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-hydroxyphenyl)pyrimidin-2-yl]-1H,2H,3H,4H,9H-pyrrolo[3,4-b]quinolin-9-one
{"alternativeParents":["CHEMONTID:0002308","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0004189","CHEMONTID:0003901","CHEMONTID:0004646","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000415...
null
null
InChI=1S/C27H35N7O3/c1-33(2)24(35)13-15-30-26-22(11-12-23(32-26)21-9-4-3-7-19(21)17-29)27(37)31-18-20-8-6-16-34(20)25(36)10-5-14-28/h3-4,7,9,11-12,20H,5-6,8,10,13-16,18,28H2,1-2H3,(H,30,32)(H,31,37)/t20-/m1/s1
ADBOFOYLOLVOQE-HXUWFJFHSA-N
CN(C)C(=O)CCNC1=C(C=CC(=N1)C2=CC=CC=C2C#N)C(=O)NC[C@H]3CCCN3C(=O)CCCN
C27H35N7O3
CN(C)C(=O)CCNC1=C(C=CC(=N1)C2=CC=CC=C2C#N)C(=O)NCC3CCCN3C(=O)CCCN
N-[[(2R)-1-(4-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[[3-(dimethylamino)-3-oxopropyl]amino]pyridine-3-carboxamide
N-{[(2R)-1-(4-aminobutanoyl)pyrrolidin-2-yl]methyl}-6-(2-cyanophenyl)-2-{[2-(dimethylcarbamoyl)ethyl]amino}pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0001880","CHEMONTID:0001878","CHEMONTID:0002253","CHEMONTID:0003023","CHEMONTID:0001530","CHEMONTID:0002458","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:000413...
{"us":2}
null
InChI=1S/C21H16Br2F2N6O/c1-30-9-13(18(28-30)19(24)25)21(32)27-16-6-4-3-5-12(16)17-14(22)7-11(8-15(17)23)20-26-10-31(2)29-20/h3-10,19H,1-2H3,(H,27,32)
ADBOZFSBPCOTRV-UHFFFAOYSA-N
CN1C=NC(=N1)C1=CC(Br)=C(C(Br)=C1)C1=C(NC(=O)C2=CN(C)N=C2C(F)F)C=CC=C1
C21H16Br2F2N6O
null
null
N-[2',6'-dibromo-4'-(1-methyl-1H-1,2,4-triazol-3-yl)-[1,1'-biphenyl]-2-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C18H25N3OS/c1-6-15-11-13(2)7-8-16(15)9-10-21(20(4)5)18(22)17-14(3)19-12-23-17/h7-8,11-12H,6,9-10H2,1-5H3
ADBRKRRPNVVKIM-UHFFFAOYSA-N
CCC1=C(CCN(N(C)C)C(=O)C2=C(C)N=CS2)C=CC(C)=C1
C18H25N3OS
null
null
N-[2-(2-ethyl-4-methylphenyl)ethyl]-N',N',4-trimethyl-1,3-thiazole-5-carbohydrazide
null
null
null
InChI=1S/C21H27ClN4O7S2/c1-6-7-13(2)16(27)32-18(17(28)35-21(3,4)5)33-20(29)25-9-8-24(15(25)12-26(30)31)11-14-10-23-19(22)34-14/h7,10,12,18H,6,8-9,11H2,1-5H3/b13-7?,15-12+
ADBSFSULINMPPW-GQWVELRBSA-N
CCC=C(C)C(=O)OC(OC(=O)N1CCN(CC2=CN=C(Cl)S2)\C1=C/[N](=O)=O)C(=O)SC(C)(C)C
C21H27ClN4O7S2
null
null
2-(tert-butylsulfanyl)-1-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidine-1-carbonyloxy]-2-oxoethyl 2-methylpent-2-enoate
null
null
null
InChI=1S/C28H27FN2O3/c1-34-28(33)25-23(19-11-13-21(29)14-12-19)24-22(32)15-16-31(17-18-7-3-2-4-8-18)27(24)30-26(25)20-9-5-6-10-20/h2-4,7-8,11-14,20H,5-6,9-10,15-17H2,1H3
ADBXDGCDPPJLNQ-UHFFFAOYSA-N
COC(=O)C1=C(N=C2C(=C1C3=CC=C(C=C3)F)C(=O)CCN2CC4=CC=CC=C4)C5CCCC5
C28H27FN2O3
COC(=O)C1=C(N=C2C(=C1C3=CC=C(C=C3)F)C(=O)CCN2CC4=CC=CC=C4)C5CCCC5
methyl 8-benzyl-2-cyclopentyl-4-(4-fluorophenyl)-5-oxo-6,7-dihydro-1,8-naphthyridine-3-carboxylate
methyl 8-benzyl-2-cyclopentyl-4-(4-fluorophenyl)-5-oxo-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate
null
null
null
InChI=1S/C19H21F3N2O2/c1-14-8-10-15(11-9-14)12-13-24(23(2)3)18(25)16-6-4-5-7-17(16)26-19(20,21)22/h4-11H,12-13H2,1-3H3
ADCBIFUWDXMFCC-UHFFFAOYSA-N
CN(C)N(CCC1=CC=C(C)C=C1)C(=O)C1=C(OC(F)(F)F)C=CC=C1
C19H21F3N2O2
null
null
N',N'-dimethyl-N-[2-(4-methylphenyl)ethyl]-2-(trifluoromethoxy)benzohydrazide
null
null
null
InChI=1S/C7H13Br3/c1-2-3-4-5-6(8)7(9)10/h6-7H,2-5H2,1H3
ADCBUUKBMOKUON-UHFFFAOYSA-N
CCCCCC(C(Br)Br)Br
C7H13Br3
CCCCCC(C(Br)Br)Br
1,1,2-tribromoheptane
1,1,2-tribromoheptane
{"alternativeParents":["CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0001515","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Hydrocarbon derivative","Organobromide","Alkyl halide","Alkyl bromide","Aliphatic acyclic compound"]...
{"cn":1,"ep":2}
null
InChI=1S/C21H15NO3/c23-20(13-6-14-4-10-17(11-5-14)22(24)25)18-12-9-16-8-7-15-2-1-3-19(18)21(15)16/h1-6,9-13H,7-8H2
ADCCWUFZQPMPOJ-UHFFFAOYSA-N
C1CC2=CC=C(C3=CC=CC1=C23)C(=O)C=CC4=CC=C(C=C4)[N+](=O)[O-]
C21H15NO3
C1CC2=CC=C(C3=CC=CC1=C23)C(=O)C=CC4=CC=C(C=C4)[N+](=O)[O-]
1-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
1-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
{"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0000023","CHEMONTID:0000036","CHEMONTID:0000037","CHEMONTID:0004612","CHEMONTID:0003670","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000360...
null
null
InChI=1S/C25H18Cl3F3N4O9/c1-10(36)16-17(11(2)37)34-35(18-14(26)7-12(8-15(18)27)25(29,30)31)20(16)33-24(40)44-23(22(39)42-9-41-3)43-21(38)13-5-4-6-32-19(13)28/h4-8,23H,9H2,1-3H3,(H,33,40)
ADCDFRCDVZVZFM-UHFFFAOYSA-N
COCOC(=O)C(OC(=O)NC1=C(C(C)=O)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(C)=O)OC(=O)C1=C(Cl)N=CC=C1
C25H18Cl3F3N4O9
null
null
methoxymethyl 2-(2-chloropyridine-3-carbonyloxy)-2-[({3,4-diacetyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)oxy]acetate
null
null
null
InChI=1S/C6H7N3O3S2/c10-3(1-2-4(11)12)7-5-8-9-6(13)14-5/h1-2H2,(H,9,13)(H,11,12)(H,7,8,10)
ADCFALAYJWGOHJ-UHFFFAOYSA-N
OC(=O)CCC(=O)NC1=NNC(=S)S1
C6H7N3O3S2
C(CC(=O)O)C(=O)NC1=NNC(=S)S1
4-oxo-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butanoic acid
3-[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
{"alternativeParents":["CHEMONTID:0000331","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003282","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":3,"gb":3,"no":1,"us":8}
null
InChI=1S/C31H29N9O6S3.HI/c1-44-20-5-3-18(4-6-20)14-46-30(43)26-19(15-47-21-7-11-39(12-8-21)37-23-13-33-9-10-34-23)16-48-29-25(28(42)40(26)29)36-27(41)24(38-45-2)22-17-49-31(32)35-22;/h3-13,17,25,29H,14-16H2,1-2H3,(H3-,32,34,35,36,37,41);1H/b38-24-;/t25-,29-;/m1./s1
ADCHFNFJRYZKAF-VUWVEGAESA-N
[I-].[H][C@]12SCC(CSC3=CC=[N+](NC4=NC=CN=C4)C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(=O)OCC1=CC=C(OC)C=C1
C31H30IN9O6S3
null
null
4-({[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-{[(4-methoxyphenyl)methoxy]carbonyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-[(pyrazin-2-yl)amino]pyridin-1-ium iodide
null
null
null
InChI=1S/C19H17F3N2O3/c1-2-10-9-14-16(25)15-12(7-8-23(14)17(10)26)11-5-3-4-6-13(11)24(15)18(27)19(20,21)22/h3-6,10,14H,2,7-9H2,1H3/t10-,14+/m1/s1
ADCIQCOCODQVAY-YGRLFVJLSA-N
[H][C@@]12C[C@@H](CC)C(=O)N1CCC1=C(N(C(=O)C(F)(F)F)C3=CC=CC=C13)C2=O
C19H17F3N2O3
[H]C12CC(CC)C(=O)N1CCC1=C(N(C(=O)C(F)(F)F)C3=CC=CC=C13)C2=O
null
(3S,5R)-5-ethyl-17-(2,2,2-trifluoroacetyl)-7,17-diazatetracyclo[8.7.0.0³,⁷.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraene-2,6-dione
null
null
null
InChI=1S/C23H32N2O4.ClH/c1-5-24(6-2)17-18-29-23(26)25(19-9-13-21(14-10-19)27-7-3)20-11-15-22(16-12-20)28-8-4;/h9-16H,5-8,17-18H2,1-4H3;1H
ADCKCHHIJZUYSW-UHFFFAOYSA-N
Cl.CCOC1=CC=C(C=C1)N(C(=O)OCCN(CC)CC)C1=CC=C(OCC)C=C1
C23H33ClN2O4
null
null
2-(diethylamino)ethyl N,N-bis(4-ethoxyphenyl)carbamate hydrochloride
null
null
null
InChI=1S/C21H16Cl2N4O3S/c1-2-27-20(29)14(9-24-27)18(28)16-21(30)26(10-12-5-3-4-6-15(12)22)17(19(23)25-16)13-7-8-31-11-13/h3-9,11,29H,2,10H2,1H3
ADCKRDKNCBGMFC-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC(Cl)=C(N(CC3=C(Cl)C=CC=C3)C2=O)C2=CSC=C2)=C1O
C21H16Cl2N4O3S
null
null
5-chloro-1-[(2-chlorophenyl)methyl]-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-(thiophen-3-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C24H24ClN5O3/c1-33-23-19-11-13-28(24(32)22(19)30(27-23)17-7-5-6-16(25)14-17)18-9-10-20(26-15-18)29-12-4-2-3-8-21(29)31/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3
ADCLQSMPAFPKJW-UHFFFAOYSA-N
COC1=NN(C2=C1CCN(C1=CN=C(C=C1)N1CCCCCC1=O)C2=O)C1=CC(Cl)=CC=C1
C24H24ClN5O3
null
null
1-{5-[1-(3-chlorophenyl)-3-methoxy-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-2-yl}azepan-2-one
null
null
null
InChI=1S/C13H7FN2/c14-9-2-4-11-10-3-1-8(7-15)5-12(10)16-13(11)6-9/h1-6,16H/i7+1
ADCQFOIAMNZZOZ-CDYZYAPPSA-N
FC1=CC=C2C(NC3=CC(=CC=C23)[13C]#N)=C1
C13H7FN2
C1=CC2=C(C=C1C#N)NC3=C2C=CC(=C3)F
7-fluoro-9H-carbazole-2-carbonitrile
7-fluoro-9H-carbazole-2-carbonitrile
{"alternativeparents":["CHEMONTID:0002497","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"class":"CHEMONTID:0000211","directparent":"CHEMONTID:0000210","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C21H19F3N2O3/c1-3-29-19(27)17-13(2)26(14-9-5-4-6-10-14)20(28)25-18(17)15-11-7-8-12-16(15)21(22,23)24/h4-12,18H,3H2,1-2H3,(H,25,28)
ADCQOGZXVUAZOJ-UHFFFAOYSA-N
CCOC(=O)C1=C(C)N(C(=O)NC1C1=C(C=CC=C1)C(F)(F)F)C1=CC=CC=C1
C21H19F3N2O3
CCOC(=O)C1=C(N(C(=O)NC1C2=CC=CC=C2C(F)(F)F)C3=CC=CC=C3)C
ethyl 4-methyl-2-oxo-3-phenyl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
ethyl 6-methyl-2-oxo-1-phenyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
{"alternativeParents":["CHEMONTID:0002222","CHEMONTID:0000291","CHEMONTID:0003890","CHEMONTID:0003626","CHEMONTID:0000517","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","...
null
null
InChI=1S/C25H24N2O2S/c1-17-10-13-23-21(15-17)16-22(19-7-4-3-5-8-19)27(30(23,28)29)25-18(2)11-12-20-9-6-14-26-24(20)25/h6-7,9-16H,3-5,8H2,1-2H3
ADCVKQKPUPHZNW-UHFFFAOYSA-N
CC1=CC=C2C(=C1)C=C(N(C1=C(C)C=CC3=C1N=CC=C3)[S]2(=O)=O)C1=CCCCC1
C25H24N2O2S
null
null
3-(cyclohex-1-en-1-yl)-6-methyl-2-(7-methylquinolin-8-yl)-2H-1λ⁶,2-benzothiazine-1,1-dione
null
null
null
InChI=1S/C23H24BrFN6O3/c1-6-30-22(25)20(24)21(26-30)15-10-14(3)19(11-13(15)2)34-12-16-17(8-7-9-18(16)33-5)31-23(32)29(4)27-28-31/h7-11H,6,12H2,1-5H3
ADCWOKNACBGKAC-UHFFFAOYSA-N
CCN1N=C(C(Br)=C1F)C1=CC(C)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1C
C23H24BrFN6O3
null
null
1-(2-{[4-(4-bromo-1-ethyl-5-fluoro-1H-pyrazol-3-yl)-2,5-dimethylphenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C129H216N46O40/c1-59(2)47-80(113(203)169-86(53-93(134)183)118(208)163-78(37-39-91(132)181)111(201)159-74(29-21-43-146-126(137)138)106(196)153-67(13)103(193)174-97(62(7)8)124(214)215)156-94(184)55-150-105(195)88(56-176)171-116(206)84(51-70-33-35-71(180)36-34-70)168-115(205)82(49-61(5)6)166-120(210)87(54-96(187)...
ADCZEBFJLGQJLT-LGNHXQAYSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O...
C129H216N46O40
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]propanamido]hexanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]propanamido]-4-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-...
null
null
null
InChI=1S/C16H15F/c1-2-6-16(13-7-4-3-5-8-13)14-9-11-15(17)12-10-14/h3-12H,2H2,1H3/b16-6+
ADCZXCSEIGKWQW-OMCISZLKSA-N
CC/C=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)F
C16H15F
CCC=C(C1=CC=CC=C1)C2=CC=C(C=C2)F
1-fluoro-4-[(E)-1-phenylbut-1-enyl]benzene
1-fluoro-4-[(1E)-1-phenylbut-1-en-1-yl]benzene
null
null
null
InChI=1S/C19H20FN3O6/c1-3-29-17(24)10-21(2)15-8-13(20)14(9-16(15)23(27)28)22-18(25)11-6-4-5-7-12(11)19(22)26/h8-9H,3-7,10H2,1-2H3
ADDFRVQKVJQQAM-UHFFFAOYSA-N
CCOC(=O)CN(C)C1=C(C=C(N2C(=O)C3=C(CCCC3)C2=O)C(F)=C1)[N](=O)=O
C19H20FN3O6
null
null
ethyl 2-{[4-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-5-fluoro-2-nitrophenyl](methyl)amino}acetate
null
null
null
InChI=1S/C46H74N12O15S/c1-25(38(64)52-31(17-21-74-2)42(68)55-32(46(72)73)9-4-6-19-48)51-43(69)34(23-36(49)61)57-41(67)30(15-16-37(62)63)54-40(66)29(8-3-5-18-47)53-44(70)33(22-26-11-13-27(60)14-12-26)56-45(71)35(24-59)58-39(65)28-10-7-20-50-28/h11-14,25,28-35,50,59-60H,3-10,15-24,47-48H2,1-2H3,(H2,49,61)(H,51,69)(H,52,6...
ADDFUGCFVQWWOA-RUNAPCRRSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(O)=O
C46H74N12O15S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]propanamido]-4-(methylsulfanyl)butanamido]hexanoic acid
null
null
null
InChI=1S/C17H14Br2FN3/c1-10-16(21-13-5-3-4-11(18)8-13)17(23(2)22-10)14-7-6-12(20)9-15(14)19/h3-9,21H,1-2H3
ADDHOAQECNDLSK-UHFFFAOYSA-N
CN1N=C(C)C(NC2=CC(Br)=CC=C2)=C1C1=C(Br)C=C(F)C=C1
C17H14Br2FN3
null
null
5-(2-bromo-4-fluorophenyl)-N-(3-bromophenyl)-1,3-dimethyl-1H-pyrazol-4-amine
null
null
null
InChI=1S/C30H35N9O5/c1-36-18-22(13-24(36)28(41)32-7-8-39-9-11-44-12-10-39)34-30(43)26-15-23(19-38(26)3)35-29(42)25-14-21(17-37(25)2)33-27(40)20-5-4-6-31-16-20/h4-6,13-19H,7-12H2,1-3H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)
ADDNTTRUACWGLR-UHFFFAOYSA-N
CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CN=CC=C4)=CN3C)=CN2C)C=C1C(=O)NCCN1CCOCC1
C30H35N9O5
CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CN=CC=C4)=CN3C)=CN2C)C=C1C(=O)NCCN1CCOCC1
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
N-[1-methyl-5-({1-methyl-5-[(1-methyl-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}carbamoyl)-1H-pyrrol-3-yl]pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0002809","CHEMONTID:0000392","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002253","...
null
null
InChI=1S/C12H10F3N3O2/c1-2-20-11(19)10(7-16)18-17-9-6-4-3-5-8(9)12(13,14)15/h3-6,17H,2H2,1H3
ADDPRQXZASBUNW-UHFFFAOYSA-N
CCOC(=O)C(=NNC1=C(C=CC=C1)C(F)(F)F)C#N
C12H10F3N3O2
null
null
ethyl cyano({2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene})formate
null
null
null
InChI=1S/C10H5Cl2NO3/c11-6-3-1-5(2-4-6)9-7(12)8(10(14)15)13-16-9/h1-4H,(H,14,15)
ADDSACBKCIJFBE-UHFFFAOYSA-N
C1=CC(=CC=C1C2=C(C(=NO2)C(=O)O)Cl)Cl
C10H5Cl2NO3
C1=CC(=CC=C1C2=C(C(=NO2)C(=O)O)Cl)Cl
4-chloro-5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
4-chloro-5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[...
{"ca":1,"cn":1,"ep":2,"jp":1,"us":2,"wo":1}
null
InChI=1S/C18H25F2N5O3S/c1-3-13(14(19)20)25-15-12(18(6-7-18)16(25)26)10-21-17(23-15)22-11-4-8-24(9-5-11)29(2,27)28/h10-11,13-14H,3-9H2,1-2H3,(H,21,22,23)/t13-/m0/s1
ADDSJCNLRVHXQK-ZDUSSCGKSA-N
CC[C@@H](C(F)F)N1C2=NC(=NC=C2C3(C1=O)CC3)NC4CCN(CC4)S(=O)(=O)C
C18H25F2N5O3S
CCC(C(F)F)N1C2=NC(=NC=C2C3(C1=O)CC3)NC4CCN(CC4)S(=O)(=O)C
7'-[(2S)-1,1-difluorobutan-2-yl]-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
7'-[(2S)-1,1-difluorobutan-2-yl]-2'-[(1-methanesulfonylpiperidin-4-yl)amino]-6',7'-dihydrospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidin]-6'-one
null
null
null
InChI=1S/C23H15F8N5OS/c1-38-20-18(32-17-10-7-14(12-35(17)20)22(26,27)28)36(11-13-5-3-2-4-6-13)19(37)15-8-9-16(34-33-15)21(24,25)23(29,30)31/h2-10,12H,11H2,1H3
ADDUPIZXHJHWNZ-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(=CN12)C(F)(F)F)N(CC1=CC=CC=C1)C(=O)C1=CC=C(N=N1)C(F)(F)C(F)(F)F
C23H15F8N5OS
null
null
N-benzyl-N-[3-(methylsulfanyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)pyridazine-3-carboxamide
null
null
null
InChI=1S/C31H26F5N5O2S2/c1-30(2,3)43-27-22-17-10-11-37-24(25(17)45-28(22)40-29(39-27)44-5)21-19-13-38-41(14-15-6-8-16(42-4)9-7-15)20(19)12-18(26(32)33)23(21)31(34,35)36/h6-13,26H,14H2,1-5H3
ADDYBXYFJLOTJX-UHFFFAOYSA-N
COC1=CC=C(CN2N=CC3=C(C4=C5SC6=NC(SC)=NC(OC(C)(C)C)=C6C5=CC=N4)C(=C(C=C23)C(F)F)C(F)(F)F)C=C1
C31H26F5N5O2S2
null
null
3-(tert-butoxy)-10-[6-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1H-indazol-4-yl]-5-(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C36H45ClN4O9S/c1-23-19-41(24(2)21-42)35(43)30-17-27(38-36(44)39-28-11-15-32-33(18-28)49-22-48-32)10-14-31(30)50-25(3)7-5-6-16-47-34(23)20-40(4)51(45,46)29-12-8-26(37)9-13-29/h8-15,17-18,23-25,34,42H,5-7,16,19-22H2,1-4H3,(H2,38,39,44)/t23-,24+,25-,34-/m0/s1
ADDYGPAEOKVMMA-IFGDVQFWSA-N
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)[S](=O)(=O)C2=CC=C(Cl)C=C2)OCCCC[C@H](C)OC2=CC=C(NC(=O)NC3=CC=C4OCOC4=C3)C=C2C1=O
C36H45ClN4O9S
CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(C)CO)C)CN(C)S(=O)(=O)C5=CC=C(C=C5)Cl
1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
3-(2H-1,3-benzodioxol-5-yl)-1-[(2S,8R,9S)-11-[(2R)-1-hydroxypropan-2-yl]-2,9-dimethyl-8-[(N-methyl4-chlorobenzenesulfonamido)methyl]-12-oxo-2,3,4,5,6,8,9,10,11,12-decahydro-1,7,11-benzodioxazacyclotetradecin-14-yl]urea
null
null
null
InChI=1S/C30H33ClN4O2/c31-27-12-5-4-10-25(27)17-23-13-15-35(16-14-23)21-29(36)28(19-22-7-2-1-3-8-22)34-30(37)33-26-11-6-9-24(18-26)20-32/h1-12,18,23,28-29,36H,13-17,19,21H2,(H2,33,34,37)
ADENHGIMWCGFKX-UHFFFAOYSA-N
OC(CN1CCC(CC2=C(Cl)C=CC=C2)CC1)C(CC1=CC=CC=C1)NC(=O)NC1=CC(=CC=C1)C#N
C30H33ClN4O2
null
null
3-(4-{4-[(2-chlorophenyl)methyl]piperidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl)-1-(3-cyanophenyl)urea
null
null
null
InChI=1S/C16H11ClF3N3O/c1-24-12-7-10(6-11(17)8-12)14-3-5-23(22-14)15-2-4-21-9-13(15)16(18,19)20/h2-9H,1H3
ADEPCQYXAYUEOC-UHFFFAOYSA-N
COC1=CC(Cl)=CC(=C1)C1=NN(C=C1)C1=CC=NC=C1C(F)(F)F
C16H11ClF3N3O
null
null
4-[3-(3-chloro-5-methoxyphenyl)-1H-pyrazol-1-yl]-3-(trifluoromethyl)pyridine
null
null
null
InChI=1S/2C14H13N3S2.2ClH.Mo.2O/c2*18-13(15-11-7-3-1-4-8-11)17-14(19)16-12-9-5-2-6-10-12;;;;;/h2*1-10,15-17H;2*1H;;;/q;;;;+2;;/p-2
ADESOKJSUFIQSC-UHFFFAOYSA-L
[Cl-].[Cl-].O=[Mo++]123(=O)[S]=C(NC4=CC=CC=C4)NC(NC4=CC=CC=C4)=[S]1.N(C(NC(NC1=CC=CC=C1)=[S]2)=[S]3)C1=CC=CC=C1
C28H26Cl2MoN6O2S4
null
null
null
null
null
null
InChI=1S/C21H23F2N5O/c1-13-10-24-28(11-13)17-6-4-5-15(9-17)12-27(16-7-8-16)21(29)18-14(2)26(3)25-19(18)20(22)23/h4-6,9-11,16,20H,7-8,12H2,1-3H3
ADEUNCXTLZGJCQ-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=CC(=CC=C2)N2C=C(C)C=N2)C2CC2)=C1C
C21H23F2N5O
null
null
N-cyclopropyl-3-(difluoromethyl)-1,5-dimethyl-N-{[3-(4-methyl-1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C25H28N2O7/c1-26(25(32)33-15-20(28)23-21(29)22(30)24(31)34-23)13-6-14-27-18-9-4-2-7-16(18)11-12-17-8-3-5-10-19(17)27/h2-5,7-10,20,23,28-30H,6,11-15H2,1H3
ADEZOEBGEUDSPE-UHFFFAOYSA-N
CN(CCCN1C2=CC=CC=C2CCC2=CC=CC=C12)C(=O)OCC(O)C1OC(=O)C(O)=C1O
C25H28N2O7
null
null
2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl N-(3-{2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)-N-methylcarbamate
null
null
null
InChI=1S/C43H63N13O16/c1-20(59)35(43(71)72)55-39(67)26(10-13-33(47)62)52-41(69)30-7-4-14-56(30)42(70)27(15-21-16-48-24-6-3-2-5-22(21)24)53-40(68)29(19-58)50-34(63)17-49-37(65)28(18-57)54-38(66)25(9-12-32(46)61)51-36(64)23(44)8-11-31(45)60/h2-3,5-6,16,20,23,25-30,35,48,57-59H,4,7-15,17-19,44H2,1H3,(H2,45,60)(H2,46,61)(H...
ADFAARGHPKVTNV-DCECAQRUSA-N
null
C43H63N13O16
null
null
(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]acetamido}-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-3-hydroxybutanoic acid
null
{"us":8}
null
InChI=1S/C21H26N2O4/c1-7-23-21(25)18(19(24)13(4)22-23)17-16-10-14(26-5)8-11(2)15(16)9-12(3)20(17)27-6/h8,10,12,24H,7,9H2,1-6H3
ADFBDCUIEWCPCW-UHFFFAOYSA-N
CCN1N=C(C)C(O)=C(C1=O)C1=C(OC)C(C)CC2=C(C)C=C(OC)C=C12
C21H26N2O4
null
null
4-(2,7-dimethoxy-3,5-dimethyl-3,4-dihydronaphthalen-1-yl)-2-ethyl-5-hydroxy-6-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C25H26FN5O8S.C2HF3O2/c1-2-28-9-14(23(34)35)20(32)13-7-15(26)17(8-16(13)28)29-3-5-30(6-4-29)25(38)39-10-12-11-40-22-18(27)21(33)31(22)19(12)24(36)37;3-2(4,5)1(6)7/h7-9,18,22H,2-6,10-11,27H2,1H3,(H,34,35)(H,36,37);(H,6,7)/t18-,22-;/m1./s1
ADFDAXGLGHQWPN-TVNLMDKXSA-N
OC(=O)C(F)(F)F.[H][C@]12SCC(COC(=O)N3CCN(CC3)C3=C(F)C=C4C(=O)C(=CN(CC)C4=C3)C(O)=O)=C(N1C(=O)[C@H]2N)C(O)=O
C27H27F4N5O10S
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)OCC4=C(N5C(C(C5=O)N)SC4)C(=O)O)F)C(=O)O.C(=O)(C(F)(F)F)O
(6R,7R)-7-amino-3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
7-[4-({[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy}carbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; trifluoroacetic acid
null
{"us":1}
null
InChI=1S/C42H68N14O16S/c1-17(2)8-23(36(65)50-24(9-18(3)4)37(66)55-28(15-73)42(71)72)51-38(67)25(11-29(44)58)53-39(68)26(12-30(45)59)54-41(70)33(19(5)57)56-40(69)27(13-31(46)60)52-35(64)22(6-7-32(61)62)49-34(63)21(43)10-20-14-47-16-48-20/h14,16-19,21-28,33,57,73H,6-13,15,43H2,1-5H3,(H2,44,58)(H2,45,59)(H2,46,60)(H,47,48...
ADFIJIXGHFUSNM-FDEZFLIPSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(=O)N[C@@H](CS)C(O)=O
C42H68N14O16S
null
null
(4S)-4-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-{[(1S)-2-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}but...
null
null
null
InChI=1S/C20H23F2IN4O/c1-3-8-26(9-4-7-21)17-10-13(2)24-20-19(17)25-18(28)12-27(20)16-6-5-14(22)11-15(16)23/h5-6,10-11H,3-4,7-9,12H2,1-2H3,(H,25,28)
ADFIRQRKNRUJOT-UHFFFAOYSA-N
CCCN(CCCF)C1=C2NC(=O)CN(C3=C(I)C=C(F)C=C3)C2=NC(C)=C1
C20H23F2IN4O
null
null
4-(4-fluoro-2-iodophenyl)-8-[(3-fluoropropyl)(propyl)amino]-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
null
null
null
InChI=1S/C22H20F3IN4O6S/c1-3-35-12-28-11-30(20(32)14-7-15(26)17(8-16(14)28)36-22(23,24)25)19-21(37(33,34)4-2)29-9-13(10-31)5-6-18(29)27-19/h5-10H,3-4,11-12H2,1-2H3
ADFIXQVTZWGKDV-UHFFFAOYSA-N
CCOCN1CN(C2=C(N3C=C(C=O)C=CC3=N2)[S](=O)(=O)CC)C(=O)C2=CC(I)=C(OC(F)(F)F)C=C12
C22H20F3IN4O6S
null
null
3-(ethanesulfonyl)-2-[1-(ethoxymethyl)-6-iodo-4-oxo-7-(trifluoromethoxy)-1,2,3,4-tetrahydroquinazolin-3-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
null
null
null
InChI=1S/C22H27N6O8P/c1-2-3-9-23-22(29)27-18-15-19(25-11-24-18)28(12-26-15)20-17-16(14(34-20)10-33-37(30,31)32)35-21(36-17)13-7-5-4-6-8-13/h4-8,11-12,14,16-17,20-21H,2-3,9-10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/t14-,16-,17-,20-,21?/m1/s1
ADFJHXPMQNWNHK-VDDFMSMVSA-N
[H][C@]12OC(O[C@@]1([H])[C@@H](O[C@@H]2CO[P](O)(O)=O)N1C=NC2=C(NC(=O)NCCCC)N=CN=C12)C1=CC=CC=C1
C22H27N6O8P
[H]C12OC(OC1([H])C(OC2COP(O)(O)=O)N1C=NC2=C(NC(=O)NCCCC)N=CN=C12)C1=CC=CC=C1
[(3aR,4R,6R,6aR)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
{[(3aR,4R,6R,6aR)-6-{6-[(butylcarbamoyl)amino]-9H-purin-9-yl}-2-phenyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}phosphonic acid
null
null
null
InChI=1S/C10H6ClF6NOS/c11-8(20-2-1-9(12,13)14)6-3-5(4-18)7(19-6)10(15,16)17/h3,8H,1-2H2
ADFOTYNCNMQBFC-UHFFFAOYSA-N
FC(F)(F)CCSC(Cl)C1=CC(C#N)=C(O1)C(F)(F)F
C10H6ClF6NOS
null
null
5-{chloro[(3,3,3-trifluoropropyl)sulfanyl]methyl}-2-(trifluoromethyl)furan-3-carbonitrile
null
null
null
InChI=1S/C31H43BN2O6/c1-28(2,3)37-26(35)33(11)21-18-16-20(17-19-21)24-22-14-12-13-15-23(22)34(27(36)38-29(4,5)6)25(24)32-39-30(7,8)31(9,10)40-32/h12-19,24-25H,1-11H3/t24-,25+/m1/s1
ADFPCEJUUJORRN-XCWNELLESA-N
CN(C(=O)OC(C)(C)C)C1=CC=C(C=C1)[C@H]1[C@@H](B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C2=CC=CC=C12
C31H43BN2O6
null
null
tert-butyl (2R,3R)-3-(4-{[(tert-butoxy)carbonyl](methyl)amino}phenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
null
null
null
InChI=1S/C13H14F3NO/c1-9(2)11(18)8-12(13(14,15)16)17-10-6-4-3-5-7-10/h3-9,17H,1-2H3
ADFPYZJLLCZPOM-UHFFFAOYSA-N
CC(C)C(=O)C=C(NC1=CC=CC=C1)C(F)(F)F
C13H14F3NO
CC(C)C(=O)C=C(C(F)(F)F)NC1=CC=CC=C1
5-anilino-6,6,6-trifluoro-2-methylhex-4-en-3-one
6,6,6-trifluoro-2-methyl-5-(phenylamino)hex-4-en-3-one
null
null
null
InChI=1S/C16H17NO3/c1-3-8-16(9-10-17(19)20)14-7-5-4-6-13(14)11-12(2)15(16)18/h3-7,11H,1,8-10H2,2H3/t16-/m1/s1
ADFUEHRGRAXGBA-MRXNPFEDSA-N
CC1=CC2=CC=CC=C2[C@](C1=O)(CC[N+](=O)[O-])CC=C
C16H17NO3
CC1=CC2=CC=CC=C2C(C1=O)(CC[N+](=O)[O-])CC=C
(1R)-3-methyl-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one
(1R)-3-methyl-1-(2-nitroethyl)-1-(prop-2-en-1-yl)-1,2-dihydronaphthalen-2-one
null
null
null
InChI=1S/C18H13BrF5N3O/c1-9-7-25-8-13(16-26-10(2)27-28-16)12(9)5-11-3-4-14(15(19)6-11)17(20,21)18(22,23)24/h3-4,6-8H,5H2,1-2H3
ADFUZWLZBLAACE-UHFFFAOYSA-N
CC1=NOC(=N1)C1=CN=CC(C)=C1CC1=CC(Br)=C(C=C1)C(F)(F)C(F)(F)F
C18H13BrF5N3O
null
null
4-{[3-bromo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl}-3-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
null
null
null
InChI=1S/C24H24FIN4O4/c1-5-7-15-11-17(23(32-4)34-15)16-10-14(2)22(12-19(16)25)33-13-18-20(26)8-6-9-21(18)30-24(31)29(3)27-28-30/h6,8-12H,5,7,13H2,1-4H3
ADFVYADITNSNDF-UHFFFAOYSA-N
CCCC1=CC(=C(OC)O1)C1=C(F)C=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C(C)=C1
C24H24FIN4O4
null
null
1-(2-{[5-fluoro-4-(2-methoxy-5-propylfuran-3-yl)-2-methylphenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H13Cl2N5O2/c1-6-5-21-3-2-19(6)11-8(13)12(20)17-10(16-11)7-4-15-18-9(7)14/h4,6H,2-3,5H2,1H3,(H,15,18)(H,16,17,20)/t6-/m1/s1
ADFWTESRMJBVEL-ZCFIWIBFSA-N
C[C@@H]1COCCN1C2=C(C(=O)NC(=N2)C3=C(NN=C3)Cl)Cl
C12H13Cl2N5O2
CC1COCCN1C2=C(C(=O)NC(=N2)C3=C(NN=C3)Cl)Cl
5-chloro-2-(5-chloro-1H-pyrazol-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-one
5-chloro-2-(3-chloro-1H-pyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H18F3N3O.ClH/c21-12-2-4-19(18(23)5-12)27-14-6-13(7-14)25-10-16-15-8-20(24)26-9-11(15)1-3-17(16)22;/h1-5,8-9,13-14,25H,6-7,10H2,(H2,24,26);1H/t13-,14-;
ADGAPLVGTYJVSV-SKKCDYJJSA-N
Cl.NC1=CC2=C(C=CC(F)=C2CN[C@H]2C[C@@H](C2)OC2=C(F)C=C(F)C=C2)C=N1
C20H19ClF3N3O
null
null
6-fluoro-5-({[(1r,3r)-3-(2,4-difluorophenoxy)cyclobutyl]amino}methyl)isoquinolin-3-amine hydrochloride
null
null
null
InChI=1S/C20H15F3N2O2/c1-2-11-27-17-10-7-13-5-3-4-6-15(13)16(17)9-8-14-12-18(20(21,22)23)25-19(26)24-14/h2-10,12H,1,11H2,(H,24,25,26)
ADGCUURFXMLNOV-UHFFFAOYSA-N
C=CCOC1=C(C2=CC=CC=C2C=C1)C=CC3=NC(=O)NC(=C3)C(F)(F)F
C20H15F3N2O2
C=CCOC1=C(C2=CC=CC=C2C=C1)C=CC3=NC(=O)NC(=C3)C(F)(F)F
4-[2-(2-prop-2-enoxynaphthalen-1-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
6-{2-[2-(prop-2-en-1-yloxy)naphthalen-1-yl]ethenyl}-4-(trifluoromethyl)-1,2-dihydropyrimidin-2-one
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0002341","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0002202","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000023","intermediateNodes":[...
{"ep":1,"wo":1}
null
InChI=1S/C21H17F2N5O2S/c1-4-13-6-5-7-17(28-21(29)27(3)25-26-28)15(13)11-30-18-9-8-14(10-16(18)22)19-12(2)31-20(23)24-19/h4-10H,1,11H2,2-3H3
ADGGIXKPQVOHQC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=C(C)SC(F)=N2)C(C=C)=CC=C1
C21H17F2N5O2S
null
null
1-(3-ethenyl-2-{[2-fluoro-4-(2-fluoro-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H18N6O7S2/c33-24-19(29-30-26-27-22(15-7-2-1-3-8-15)23(28-26)21-11-6-12-40-21)13-16(14-20(24)32(36)37)41(38,39)31-18-10-5-4-9-17(18)25(34)35/h1-14,31,33H,(H,27,28)(H,34,35)
ADGIPNITLJWVPT-UHFFFAOYSA-N
OC(=O)C1=C(N[S](=O)(=O)C2=CC(=C(O)C(=C2)N=NC2=NC(=C(N2)C2=CC=CS2)C2=CC=CC=C2)[N](=O)=O)C=CC=C1
C26H18N6O7S2
null
null
2-(4-hydroxy-3-nitro-5-{2-[4-phenyl-5-(thiophen-2-yl)-1H-imidazol-2-yl]diazen-1-yl}benzenesulfonamido)benzoic acid
null
null
null
InChI=1S/C11H24NO3PS2/c1-7-12(8-2)11(17)15-16(18,13-9(3)4)14-10(5)6/h9-10H,7-8H2,1-6H3
ADGIWVNGUMOVMS-UHFFFAOYSA-N
CCN(CC)C(=S)O[P](=S)(OC(C)C)OC(C)C
C11H24NO3PS2
CCN(CC)C(=S)OP(=S)(OC(C)C)OC(C)C
null
O-diethylcarbamothioyl O,O-bis(propan-2-yl) phosphorothioate
null
null
null
InChI=1S/C35H34F3N3O6/c1-43-30-15-21(9-13-27(30)34(42)44-2)22-10-14-31(39-18-22)41-23-11-12-24(41)17-25(16-23)45-19-28-32(40-47-33(28)20-7-8-20)26-5-3-4-6-29(26)46-35(36,37)38/h3-6,9-10,13-15,18,20,23-25H,7-8,11-12,16-17,19H2,1-2H3/t23-,24+,25+
ADGJFACSRYMXBA-LNWKWYTESA-N
[H][C@]12CC[C@]([H])(C[C@@H](C1)OCC1=C(ON=C1C1=C(OC(F)(F)F)C=CC=C1)C1CC1)N2C1=CC=C(C=N1)C1=CC(OC)=C(C=C1)C(=O)OC
C35H34F3N3O6
null
null
methyl 4-{6-[(1R,3R,5S)-3-({5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octan-8-yl]pyridin-3-yl}-2-methoxybenzoate
null
null
null
InChI=1S/3C6H6O4S.Nd/c3*7-5-3-1-2-4-6(5)11(8,9)10;/h3*1-4,7H,(H,8,9,10);
ADGKHIWNTNNKQE-UHFFFAOYSA-N
[Nd].OC1=C(C=CC=C1)[S](O)(=O)=O.OC1=C(C=CC=C1)[S](O)(=O)=O.OC1=C(C=CC=C1)[S](O)(=O)=O
C18H18NdO12S3
null
null
tris(2-hydroxybenzene-1-sulfonic acid) neodymium
null
null
null
InChI=1S/C17H13F4N5O/c1-26-8-25-15(17(19,20)21)13(26)12-14(11(4-5-22-12)9-2-3-9)27-16-23-6-10(18)7-24-16/h4-9H,2-3H2,1H3
ADGOCKNQJSPMQK-UHFFFAOYSA-N
CN1C=NC(=C1C1=C(OC2=NC=C(F)C=N2)C(=CC=N1)C1CC1)C(F)(F)F
C17H13F4N5O
null
null
2-({4-cyclopropyl-2-[1-methyl-4-(trifluoromethyl)-1H-imidazol-5-yl]pyridin-3-yl}oxy)-5-fluoropyrimidine
null
null
null
InChI=1S/C19H23NO3/c1-13-14(2)20-17(11-22-16-7-5-4-6-8-16)18(15-9-10-15)19(13)23-12-21-3/h4-8,15H,9-12H2,1-3H3
ADGPFYGHIFPXRQ-UHFFFAOYSA-N
COCOC1=C(C)C(C)=NC(COC2=CC=CC=C2)=C1C1CC1
C19H23NO3
null
null
3-cyclopropyl-4-(methoxymethoxy)-5,6-dimethyl-2-(phenoxymethyl)pyridine
null
null
null
InChI=1S/C36H37Cl2N5O5/c1-42-15-12-28-27(19-42)40-33(43(28)2)34(44)41-26-9-5-8-24(32(26)38)21-6-4-7-23-22(21)10-11-29(23)48-31-17-30(47-3)20(16-25(31)37)18-39-36(13-14-36)35(45)46/h4-9,16-17,29,39H,10-15,18-19H2,1-3H3,(H,41,44)(H,45,46)/t29-/m0/s1
ADGRDQULYRBKNR-LJAQVGFWSA-N
CN1CCC2=C(C1)N=C(N2C)C(=O)NC3=CC=CC(=C3Cl)C4=C5CC[C@@H](C5=CC=C4)OC6=C(C=C(C(=C6)OC)CNC7(CC7)C(=O)O)Cl
C36H37Cl2N5O5
CN1CCC2=C(C1)N=C(N2C)C(=O)NC3=CC=CC(=C3Cl)C4=C5CCC(C5=CC=C4)OC6=C(C=C(C(=C6)OC)CNC7(CC7)C(=O)O)Cl
1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]methylamino]cyclopropane-1-carboxylic acid
1-{[(5-chloro-4-{[(1S)-4-(2-chloro-3-{1,5-dimethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2-amido}phenyl)-2,3-dihydro-1H-inden-1-yl]oxy}-2-methoxyphenyl)methyl]amino}cyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C20H31NO/c1-21-15-9-6-12-18(21)16-19(22)20(13-7-3-8-14-20)17-10-4-2-5-11-17/h2,4-5,10-11,18-19,22H,3,6-9,12-16H2,1H3
ADGRHDOWFWXLCZ-UHFFFAOYSA-N
CN1CCCCC1CC(O)C1(CCCCC1)C1=CC=CC=C1
C20H31NO
null
null
2-(1-methylpiperidin-2-yl)-1-(1-phenylcyclohexyl)ethan-1-ol
null
null
null
InChI=1S/C12H20N4/c1-15-6-8-16(9-7-15)12-3-2-11(4-5-13)10-14-12/h2-3,10H,4-9,13H2,1H3
ADGWFAVYHHCWLI-UHFFFAOYSA-N
CN1CCN(CC1)C2=NC=C(C=C2)CCN
C12H20N4
CN1CCN(CC1)C2=NC=C(C=C2)CCN
2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanamine
2-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]ethan-1-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0004253","CHEMONTID:0003358","CHEMONTID:0003899","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["Pyridinylpiperaz...
{"de":1,"no":1,"in":1,"jp":1,"wo":1,"cn":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C18H21F2NO2/c1-12-9-13(18(2,3)4)5-6-15(12)23-17-14(20)10-21-11-16(17)22-8-7-19/h5-6,9-11H,7-8H2,1-4H3
ADGYMUWMMVXIAD-UHFFFAOYSA-N
CC1=C(OC2=C(F)C=NC=C2OCCF)C=CC(=C1)C(C)(C)C
C18H21F2NO2
null
null
4-(4-tert-butyl-2-methylphenoxy)-3-fluoro-5-(2-fluoroethoxy)pyridine
null
null
null
InChI=1S/C16H17N5O4/c17-16-19-14-13(15(23)20-16)18-9-21(14)10-24-6-7-25-12(22)8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H3,17,19,20,23)
ADGZYMLNNXLFNG-UHFFFAOYSA-N
C1=CC=C(C=C1)CC(=O)OCCOCN2C=NC3=C2N=C(NC3=O)N
C16H17N5O4
C1=CC=C(C=C1)CC(=O)OCCOCN2C=NC3=C2N=C(NC3=O)N
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-phenylacetate
2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]ethyl 2-phenylacetate
{"alternativeParents":["CHEMONTID:0001505","CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":2}
null
InChI=1S/C24H40O3/c1-4-5-6-11-24(27)15-17-18-7-8-21(26)23(18,3)13-10-19(17)22(2)12-9-16(25)14-20(22)24/h17-21,26-27H,4-15H2,1-3H3/t17-,18-,19-,20-,21-,22+,23-,24+/m0/s1
ADHAKRFOXSIOFD-QSSYJIADSA-N
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@](O)(CCCCC)[C@@]2([H])CC(=O)CC[C@]12C
C24H40O3
[H]C12CCC(O)C1(C)CCC1([H])C2([H])CC(O)(CCCCC)C2([H])CC(=O)CCC12C
(5S,6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-6-pentyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
(1S,3aS,3bR,5R,5aS,9aR,9bS,11aS)-1,5-dihydroxy-9a,11a-dimethyl-5-pentyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one
{"alternativeParents":["CHEMONTID:0003578","CHEMONTID:0003245","CHEMONTID:0003236","CHEMONTID:0001670","CHEMONTID:0001661","CHEMONTID:0003487","CHEMONTID:0001292","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001467","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C19H12ClNO/c20-16-11-5-4-9-15(16)19-21-18-14(10-6-12-17(18)22-19)13-7-2-1-3-8-13/h1-12H
ADHPBXINJJHKDU-UHFFFAOYSA-N
ClC1=C(C=CC=C1)C1=NC2=C(C=CC=C2O1)C1=CC=CC=C1
C19H12ClNO
null
null
2-(2-chlorophenyl)-4-phenyl-1,3-benzoxazole
null
null
null
InChI=1S/C13H14N2O4/c1-3-9-7-11(13(16)14-2)10-6-8(15(17)18)4-5-12(10)19-9/h4-7,9H,3H2,1-2H3,(H,14,16)
ADHWNSAHXSRHIL-UHFFFAOYSA-N
CCC1OC2=CC=C(C=C2C(=C1)C(=O)NC)[N](=O)=O
C13H14N2O4
null
null
2-ethyl-N-methyl-6-nitro-2H-chromene-4-carboxamide
null
null
null
InChI=1S/C17H13ClF3N3O2S/c1-3-24-16(26)11(6-23-24)15(25)10-5-13(18)12(17(19,20)21)4-9(10)14-7-22-8(2)27-14/h4-7,26H,3H2,1-2H3
ADHXCZGYKXBYFX-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=C(C=C(C(Cl)=C2)C(F)(F)F)C2=CN=C(C)S2)=C1O
C17H13ClF3N3O2S
null
null
4-[5-chloro-2-(2-methyl-1,3-thiazol-5-yl)-4-(trifluoromethyl)benzoyl]-1-ethyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C24H20B.C12H26N3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)12(14(3)4)15(5)11-9-7-6-8-10-11/h1-20H;11H,6-10H2,1-5H3/q-1;+1
ADHYNLZGVSAANU-UHFFFAOYSA-N
CN(C)C(N(C)C)=[N+](C)C1CCCCC1.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1
C36H46BN3
null
null
1-[tris(benzen-1-uid-1-yl)-λ¹-boranetriiumyl]benzen-1-uide; N-[bis(dimethylamino)methylidene]-N-methylcyclohexanaminium
null
null
null
InChI=1S/C20H25N10O9P.2H3N.Pt/c21-16-14-17(24-5-23-16)29(6-25-14)12-1-8(32)11(38-12)4-36-40(34,35)39-9-2-13(37-10(9)3-31)30-7-26-15-18(30)27-20(22)28-19(15)33;;;/h5-13,28,31-32H,1-4H2,(H,34,35)(H2,21,23,24)(H2,22,27,33);2*1H3;/q;;;+2/p-1/t8-,9-,10+,11+,12+,13+;;;/m0.../s1
ADILVISBTFCZGM-KSBZTZMCSA-M
[H][C@@]12C[C@]([H])(O[P]([O-])(=O)OC[C@@]3([H])O[C@]([H])(C[C@@H]3O)N3C=[N](C4=C(N)N=CN=C34)[Pt++]([NH3])([NH3])[N]3([H])C(N)=NC4=C(N=CN14)C3=O)[C@@H](CO)O2
C20H30N12O9PPt
[H]C12CC([H])(OP([O-])(=O)OCC3([H])OC([H])(CC3O)N3C=[N](C4=C(N)N=CN=C34)[Pt++]([NH3])([NH3])[N]3([H])C(N)=NC4=C(N=CN14)C3=O)C(CO)O2
null
null
null
null
null
InChI=1S/C28H31N3O3/c1-27(2,3)17-28(4,5)20-15-21(18-10-8-7-9-11-18)25(32)24(16-20)31-29-22-13-12-19(26(33)34-6)14-23(22)30-31/h7-16,32H,17H2,1-6H3
ADIMAVVRVPZBQD-UHFFFAOYSA-N
COC(=O)C1=CC2=NN(N=C2C=C1)C1=C(O)C(=CC(=C1)C(C)(C)CC(C)(C)C)C1=CC=CC=C1
C28H31N3O3
null
null
methyl 2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)-[1,1'-biphenyl]-3-yl]-2H-1,2,3-benzotriazole-5-carboxylate
null
null
null
InChI=1S/C34H46N6O8S/c1-21(2)18-26(29(43)33-39-38-32(48-33)23-10-8-7-9-11-23)37-30(44)25(16-17-41)36-31(45)27(19-28(42)35-20-34(4,5)6)40-49(46,47)24-14-12-22(3)13-15-24/h7-15,21,25-27,40-41H,16-20H2,1-6H3,(H,35,42)(H,36,45)(H,37,44)/t25-,26-,27-/m0/s1
ADINTLVUVPJHRJ-QKDODKLFSA-N
CC(C)C[C@H](NC(=O)[C@H](CCO)NC(=O)[C@H](CC(=O)NCC(C)(C)C)N[S](=O)(=O)C1=CC=C(C)C=C1)C(=O)C1=NN=C(O1)C1=CC=CC=C1
C34H46N6O8S
CC(C)CC(NC(=O)C(CCO)NC(=O)C(CC(=O)NCC(C)(C)C)NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)C1=NN=C(O1)C1=CC=CC=C1
null
(2S)-N'-(2,2-dimethylpropyl)-N-[(1S)-3-hydroxy-1-{[(2S)-4-methyl-1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl}propyl]-2-(4-methylbenzenesulfonamido)butanediamide
null
null
null
InChI=1S/C14H22FN3O/c1-10(2)6-5-7-19-14-11(3)8-12(13(15)18-14)17-9-16-4/h8-10H,5-7H2,1-4H3,(H,16,17)
ADIOHZQHPVZYFO-UHFFFAOYSA-N
CNC=NC1=CC(C)=C(OCCCC(C)C)N=C1F
C14H22FN3O
null
null
N'-{2-fluoro-5-methyl-6-[(4-methylpentyl)oxy]pyridin-3-yl}-N-methylmethanimidamide
null
null
null
InChI=1S/C49H79N13O14S/c1-28(2)22-34(45(71)57-31(14-7-9-19-50)42(68)55-25-39(64)54-26-40(65)56-36(27-77)49(75)76-3)60-44(70)33(17-18-41(66)67)59-43(69)32(15-8-10-20-51)58-46(72)35(23-29-12-5-4-6-13-29)61-47(73)37-16-11-21-62(37)48(74)30(52)24-38(53)63/h4-6,12-13,28,30-37,77H,7-11,14-27,50-52H2,1-3H3,(H2,53,63)(H,54,64)...
ADIPTDZOEHNHLR-MDKUUQCZSA-N
COC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O
C49H79N13O14S
null
null
(4S)-4-{[(1S)-1-{[(1S)-5-amino-1-({[({[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]hexanamido]butanoic acid
null
null
null
InChI=1S/C28H31N7O/c1-2-5-26-25(18-21-8-10-22(11-9-21)24-7-4-3-6-23(24)19-29)27(33-28-31-20-32-35(26)28)30-12-13-34-14-16-36-17-15-34/h3-4,6-11,20H,2,5,12-18H2,1H3,(H,30,31,32,33)
ADIRZQLAFPVNDL-UHFFFAOYSA-N
CCCC1=C(CC2=CC=C(C=C2)C2=C(C=CC=C2)C#N)C(NCCN2CCOCC2)=NC2=NC=NN12
C28H31N7O
CCCC1=C(CC2=CC=C(C=C2)C2=C(C=CC=C2)C#N)C(NCCN2CCOCC2)=NC2=NC=NN12
2-[4-[[5-(2-morpholin-4-ylethylamino)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
4'-[(5-{[2-(morpholin-4-yl)ethyl]amino}-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile
{"alternativeParents":["CHEMONTID:0001443","CHEMONTID:0001530","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"...
{"us":1}
null
InChI=1S/C23H26ClFO4/c1-15(2)17-9-7-16(8-10-17)6-5-11-29-22-12-18(20(24)13-21(22)25)19(14-27-3)23(26)28-4/h7-10,12-15H,5-6,11H2,1-4H3/b19-14+
ADIVRDWAMJRBDL-XMHGGMMESA-N
CO\C=C(\C(=O)OC)C1=CC(OCCCC2=CC=C(C=C2)C(C)C)=C(F)C=C1Cl
C23H26ClFO4
null
null
methyl (2E)-2-(2-chloro-4-fluoro-5-{3-[4-(propan-2-yl)phenyl]propoxy}phenyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C19H21N5O8S/c1-4-31-17-21-16(22-18(23-17)32-5-2)24-15(28)10(9-20-19(24)33(3,29)30)14(27)13-11(25)7-6-8-12(13)26/h9,25H,4-8H2,1-3H3
ADIXFMNPUDAPFU-UHFFFAOYSA-N
CCOC1=NC(=NC(OCC)=N1)N1C(=O)C(=CN=C1[S](C)(=O)=O)C(=O)C1=C(O)CCCC1=O
C19H21N5O8S
null
null
3-(4,6-diethoxy-1,3,5-triazin-2-yl)-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-methanesulfonyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C44H56N12O10/c45-22-37(59)51-32(18-26-8-3-1-4-9-26)39(61)52-31(12-7-17-49-44(46)47)38(60)53-33(19-27-10-5-2-6-11-27)40(62)56-36(24-57)42(64)54-34(21-29-23-48-25-50-29)41(63)55-35(43(65)66)20-28-13-15-30(58)16-14-28/h1-6,8-11,13-16,23,25,31-36,57-58H,7,12,17-22,24,45H2,(H,48,50)(H,51,59)(H,52,61)(H,53,60)(H,54,...
ADIXNRXIVCAXTN-NGTAMTFRSA-N
NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C44H56N12O10
NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C23H32N2O4/c1-15-5-8-19(17(3)16(15)2)20-21(26)23(25(22(20)27)13-18-6-7-18)9-11-24(12-10-23)29-14-28-4/h5,8,18,26H,6-7,9-14H2,1-4H3
ADIZCZRCUUZCIC-UHFFFAOYSA-N
COCON1CCC2(CC1)N(CC1CC1)C(=O)C(=C2O)C1=C(C)C(C)=C(C)C=C1
C23H32N2O4
null
null
1-(cyclopropylmethyl)-4-hydroxy-8-(methoxymethoxy)-3-(2,3,4-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C25H22FN5O4S/c1-2-18-14-22(31(30-18)20-12-16(24(27)32)11-17(26)13-20)25(33)29-19-9-7-15(8-10-19)21-5-3-4-6-23(21)36(28,34)35/h3-14H,2H2,1H3,(H2,27,32)(H,29,33)(H2,28,34,35)
ADJDFGIFRHUPLN-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=CC(=CC(F)=C1)C(N)=O
C25H22FN5O4S
null
null
1-(3-carbamoyl-5-fluorophenyl)-3-ethyl-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C46H51N.Au.Cl/c1-3-5-7-9-11-21-31-46(32-22-12-10-8-6-4-2)42-28-20-19-27-40(42)41-30-29-38(33-43(41)46)45-35-39(36-23-15-13-16-24-36)34-44(47-45)37-25-17-14-18-26-37;;/h13-20,23-25,27-28,30,33-35H,3-12,21-22,31-32H2,1-2H3;;/q-2;+3;-1
ADJGHFWKFGKILH-UHFFFAOYSA-N
CCCCCCCCC1(CCCCCCCC)C2=CC=CC=C2C2=C1C=C1C3=CC(=CC4=[N]3[Au+3]([Cl-])([C-]3=CC=CC=C43)[C-]1=C2)C1=CC=CC=C1 |c:19,21,24,31,33,40,47,52,54,t:17,27,29,38,42,50,(21.81,10.61,;20.48,9.84,;19.14,10.61,;17.81,9.84,;16.48,10.61,;15.14,9.84,;13.81,10.61,;12.47,9.84,;11.14,10.61,;10.51,9.2,;11.42,7.96,;10.79,6.55,;11.7,5.31,;11.0...
C46H51AuClN
null
null
null
null
null
null
InChI=1S/C26H33Cl2NOS2/c1-6-9-25(19(7-2)8-3)32-26(29-22-16-20(27)15-21(28)17-22)12-13-31-24-11-10-23(30-5)14-18(24)4/h10-17,19,25H,6-9H2,1-5H3/b13-12+,29-26?
ADJJDVJNWUVKGR-CGFZLCHWSA-N
CCCC(SC(\C=C\SC1=C(C)C=C(OC)C=C1)=NC1=CC(Cl)=CC(Cl)=C1)C(CC)CC
C26H33Cl2NOS2
null
null
(2E)-N-(3,5-dichlorophenyl)-1-[(3-ethylheptan-4-yl)sulfanyl]-3-[(4-methoxy-2-methylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C25H20F8N4O3S2/c1-4-13-19(40-22(26)27)11-41-21(13)14-9-16(24(28,29)30)18(8-12(14)2)39-10-15-17(37-23(38)36(3)34-35-37)6-5-7-20(15)42-25(31,32)33/h5-9,11,22H,4,10H2,1-3H3
ADJLNFLADIDENF-UHFFFAOYSA-N
CCC1=C(SC=C1OC(F)F)C1=CC(=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C25H20F8N4O3S2
null
null
1-[2-({4-[4-(difluoromethoxy)-3-ethylthiophen-2-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17F3N4O2/c1-16(2)9-17(6-11(7-22)14(16)26)3-4-25(10-17)15(27)13-5-12(8-23-24-13)18(19,20)21/h5-6,8H,3-4,9-10H2,1-2H3/t17-/m0/s1
ADJMHNQOIDQSBC-KRWDZBQOSA-N
CC1(C[C@]2(CCN(C2)C(=O)C3=NN=CC(=C3)C(F)(F)F)C=C(C1=O)C#N)C
C18H17F3N4O2
CC1(CC2(CCN(C2)C(=O)C3=NN=CC(=C3)C(F)(F)F)C=C(C1=O)C#N)C
(5S)-9,9-dimethyl-8-oxo-2-[5-(trifluoromethyl)pyridazine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
(5S)-9,9-dimethyl-8-oxo-2-[5-(trifluoromethyl)pyridazine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
null
null
null
InChI=1S/C18H23FN2O3/c1-11-3-9-14(10-4-11)20-17(22)15-16(21(2)24-18(15)23)12-5-7-13(19)8-6-12/h5-8,11,14-16H,3-4,9-10H2,1-2H3,(H,20,22)
ADJMKJMLIVCHDS-UHFFFAOYSA-N
CC1CCC(CC1)NC(=O)C1C(N(C)OC1=O)C1=CC=C(F)C=C1
C18H23FN2O3
null
null
3-(4-fluorophenyl)-2-methyl-N-(4-methylcyclohexyl)-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C18H22N8O/c19-18-17-13(9-15(25-18)22-11-12-10-20-5-6-21-12)23-14(24-17)4-8-26-7-2-1-3-16(26)27/h5-6,9-10H,1-4,7-8,11H2,(H,23,24)(H3,19,22,25)
ADJSUJBSVRUNHS-UHFFFAOYSA-N
NC1=C2N=C(CCN3CCCCC3=O)NC2=CC(NCC2=NC=CN=C2)=N1
C18H22N8O
null
null
1-[2-(4-amino-6-{[(pyrazin-2-yl)methyl]amino}-1H-imidazo[4,5-c]pyridin-2-yl)ethyl]piperidin-2-one
null
null
null
InChI=1S/C10H19NOSi/c1-13(2,3)8-9-5-4-6-10(9,7-9)11-12/h4-8H2,1-3H3
ADJTXTDDYXCMEP-UHFFFAOYSA-N
C[Si](C)(C)CC12CCCC1(C2)N=O
C10H19NOSi
C[Si](C)(C)CC12CCCC1(C2)N=O
trimethyl-[(5-nitroso-1-bicyclo[3.1.0]hexanyl)methyl]silane
trimethyl({5-nitrosobicyclo[3.1.0]hexan-1-yl}methyl)silane
null
null
null
InChI=1S/C27H30N6O3S2/c1-5-37-25(23-15-19-10-8-11-20(18-13-14-18)24(19)36-23)28-29-26(38-6-2)35-16-21-17(3)9-7-12-22(21)33-27(34)32(4)30-31-33/h7-12,15,18H,5-6,13-14,16H2,1-4H3
ADKABFBEKKPIOQ-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SCC)C1=CC2=CC=CC(C3CC3)=C2O1
C27H30N6O3S2
null
null
1-{2-[({2-[(7-cyclopropyl-1-benzofuran-2-yl)(ethylsulfanyl)methylidene]hydrazin-1-ylidene}(ethylsulfanyl)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H30O4.C4H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-3-6-4-2-5-1/h14H,2-13H2,1H3,(H,17,18)(H,19,20);5H,1-4H2
ADKIBGZIUBADAY-UHFFFAOYSA-N
C1COCCN1.CCCCCCCCCCCCC(CC(O)=O)C(O)=O
C20H39NO5
null
null
2-dodecylbutanedioic acid; morpholine
null
null
null
InChI=1S/C22H25ClF4N2O/c1-2-20(24)18-14-15(29-9-7-28(8-10-29)11-12-30)13-17(21(18)23)16-5-3-4-6-19(16)22(25,26)27/h3-6,13-14,20,30H,2,7-12H2,1H3/t20-/m1/s1
ADKJYJNOBHGCQZ-HXUWFJFHSA-N
CC[C@H](C1=CC(=CC(=C1Cl)C2=CC=CC=C2C(F)(F)F)N3CCN(CC3)CCO)F
C22H25ClF4N2O
CCC(C1=CC(=CC(=C1Cl)C2=CC=CC=C2C(F)(F)F)N3CCN(CC3)CCO)F
2-[4-[4-chloro-3-[(1R)-1-fluoropropyl]-5-[2-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethanol
2-(4-{6-chloro-5-[(1R)-1-fluoropropyl]-2'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl}piperazin-1-yl)ethan-1-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0004551","CHEMONTID:0002811","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001099","CHEMONTID:0003357","CHEMONTID:0001030","CHEMONTID:0001897","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001027","CHEMONTID:000...
{"ep":1,"us":1}
null
InChI=1S/C16H16N4O5S/c1-4-24-15-14(25-26(3,22)23)11(16(21)20(2)19-15)13-12-10(7-9-18-13)6-5-8-17-12/h5-9H,4H2,1-3H3
ADKKFHLWASFLNZ-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(=C1O[S](C)(=O)=O)C1=NC=CC2=C1N=CC=C2
C16H16N4O5S
null
null
3-ethoxy-1-methyl-5-(1,7-naphthyridin-8-yl)-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C16H9ClF2N4/c1-9-22-16(19)15(14-13(18)6-10(7-20)8-21-14)23(9)12-4-2-11(17)3-5-12/h2-6,8H,1H3
ADKKXZUMSKAEIM-UHFFFAOYSA-N
CC1=NC(F)=C(N1C1=CC=C(Cl)C=C1)C1=C(F)C=C(C=N1)C#N
C16H9ClF2N4
null
null
6-[1-(4-chlorophenyl)-4-fluoro-2-methyl-1H-imidazol-5-yl]-5-fluoropyridine-3-carbonitrile
null
null
null
InChI=1S/C25H23FN4O2/c1-25(2,3)15-30-21-9-8-20(22(26)23(21)29(4)24(30)31)16-6-5-7-18(12-16)32-19-10-11-28-17(13-19)14-27/h5-13H,15H2,1-4H3
ADKOEOQLYBGWMY-UHFFFAOYSA-N
CC(C)(C)CN1C2=C(C(=C(C=C2)C3=CC(=CC=C3)OC4=CC(=NC=C4)C#N)F)N(C1=O)C
C25H23FN4O2
CC(C)(C)CN1C2=C(C(=C(C=C2)C3=CC(=CC=C3)OC4=CC(=NC=C4)C#N)F)N(C1=O)C
4-[3-[1-(2,2-dimethylpropyl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]phenoxy]pyridine-2-carbonitrile
4-{3-[1-(2,2-dimethylpropyl)-4-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]phenoxy}pyridine-2-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"wo":1,"us":2}
null
InChI=1S/C83H134N20O27/c1-12-42(7)66(102-76(122)55(27-31-64(111)112)94-73(119)51(23-17-19-33-85)92-77(123)56(34-40(3)4)99-82(128)68(46(11)104)103-80(126)57(35-41(5)6)97-69(115)44(9)86)81(127)100-59(37-65(113)114)79(125)96-53(25-29-62(107)108)74(120)93-54(26-30-63(109)110)75(121)98-58(36-47-38-88-49-21-15-14-20-48(47)49...
ADKPFJOBGSUHHC-VCFVIZGOSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(O)=O
C83H134N20O27
null
null
(2S,3S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-methylpentanamido]hexanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-carboxypropanamido]-4-carboxybutanami...
null
null
null