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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C26H25ClFN5O3S/c1-4-17-15-23(33(32-17)22-10-7-9-19(27)25(22)29-2)26(34)31-21-13-12-16(14-20(21)28)18-8-5-6-11-24(18)37(35,36)30-3/h5-15,29-30H,4H2,1-3H3,(H,31,34)
AMKATGCZOAVNCI-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1)C1=C(C=CC=C1)[S](=O)(=O)NC)C1=C(NC)C(Cl)=CC=C1
C26H25ClFN5O3S
null
null
1-[3-chloro-2-(methylamino)phenyl]-3-ethyl-N-[3-fluoro-2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C9H9N3O2/c10-5-1-3-9(6-11)4-2-7(13)12-8(9)14/h1-4H2,(H,12,13,14)
AMKDMRAELQOZOI-UHFFFAOYSA-N
O=C1CCC(CCC#N)(C#N)C(=O)N1
C9H9N3O2
C1CC(C(=O)NC1=O)(CCC#N)C#N
3-(2-cyanoethyl)-2,6-dioxopiperidine-3-carbonitrile
3-(2-cyanoethyl)-2,6-dioxopiperidine-3-carbonitrile
{"alternativeParents":["CHEMONTID:0000164","CHEMONTID:0001659","CHEMONTID:0003033","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001582","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic...
null
null
InChI=1S/C12H21F3N2O3/c1-8(2)17(10(19)20-11(3,4)5)7-6-16-9(18)12(13,14)15/h8H,6-7H2,1-5H3,(H,16,18)
AMKFGVIHFAJPKT-UHFFFAOYSA-N
CC(C)N(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C
C12H21F3N2O3
CC(C)N(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C
tert-butyl N-propan-2-yl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
tert-butyl N-(propan-2-yl)-N-[2-(2,2,2-trifluoroacetamido)ethyl]carbamate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000318"],"alternativeParents":["CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents":["Carbamic acid ester","Carboxamide group","Secondary carboxylic acid amide","T...
{"ep":1,"ca":1,"us":1}
null
InChI=1S/C17H18BrNO2S/c1-12(2)17-15-6-4-3-5-7-16(15)19(22(17,20)21)14-10-8-13(18)9-11-14/h3-12,15,17H,1-2H3/t15-,17-/m0/s1
AMKPOXRHUVBEIL-RDJZCZTQSA-N
[H][C@]12C=CC=CC=C1N(C1=CC=C(Br)C=C1)[S](=O)(=O)[C@H]2C(C)C
C17H18BrNO2S
[H]C12C=CC=CC=C1N(C1=CC=C(Br)C=C1)S(=O)(=O)C2C(C)C
null
(3S,3aS)-1-(4-bromophenyl)-3-(propan-2-yl)-1H,3H,3aH-2λ⁶-cyclohepta[c][1,2]thiazole-2,2-dione
null
null
null
InChI=1S/C22H25Br2NO3/c23-19-9-5-17(6-10-19)22(27,18-7-11-20(24)12-8-18)21(26)28-16-4-15-25-13-2-1-3-14-25/h5-12,27H,1-4,13-16H2
AMKPTBGZVQJWOK-UHFFFAOYSA-N
C1CCN(CC1)CCCOC(=O)C(C2=CC=C(C=C2)Br)(C3=CC=C(C=C3)Br)O
C22H25Br2NO3
C1CCN(CC1)CCCOC(=O)C(C2=CC=C(C=C2)Br)(C3=CC=C(C=C3)Br)O
3-piperidin-1-ylpropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
3-(piperidin-1-yl)propyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
{"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0000195","CHEMONTID:0001029","CHEMONTID:0001670","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003073"],"directParent":"...
null
null
InChI=1S/C13H5BrF4N4O2S/c14-6-2-20-12(21-3-6)23-9-1-7(24-13(16,17)18)4-19-10(9)8-5-22-25-11(8)15/h1-5H
AMKSSZDHDLTJLG-UHFFFAOYSA-N
FC1=C(C=NS1)C1=C(OC2=NC=C(Br)C=N2)C=C(OC(F)(F)F)C=N1
C13H5BrF4N4O2S
FC1=C(C=NS1)C1=C(OC2=NC=C(Br)C=N2)C=C(OC(F)(F)F)C=N1
null
5-bromo-2-{[2-(5-fluoro-1,2-thiazol-4-yl)-5-(trifluoromethoxy)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C11H9FN2/c1-8-10(12)7-13-11(14-8)9-5-3-2-4-6-9/h2-7H,1H3
AMKUNCNPTWISAJ-UHFFFAOYSA-N
CC1=NC(=NC=C1F)C2=CC=CC=C2
C11H9FN2
CC1=NC(=NC=C1F)C2=CC=CC=C2
5-fluoro-4-methyl-2-phenylpyrimidine
5-fluoro-4-methyl-2-phenylpyrimidine
null
null
null
InChI=1S/C10H10N6O4S/c11-8-7(9(17)14-10(12)13-8)16-15-5-1-3-6(4-2-5)21(18,19)20/h1-4H,(H,18,19,20)(H5,11,12,13,14,17)
AMKYOOANLVRXSX-UHFFFAOYSA-N
C1=CC(=CC=C1N=NC2=C(N=C(NC2=O)N)N)S(=O)(=O)O
C10H10N6O4S
C1=CC(=CC=C1N=NC2=C(N=C(NC2=O)N)N)S(=O)(=O)O
4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
4-[2-(2,6-diamino-4-oxo-1,4-dihydropyrimidin-5-yl)diazen-1-yl]benzene-1-sulfonic acid
null
{"gb":1}
null
InChI=1S/C29H17ClF3N/c30-21-9-15-24(16-10-21)34-28(17-6-19-4-11-22(31)12-5-19)25-2-1-3-27(33)26(25)18-29(34)20-7-13-23(32)14-8-20/h1-5,7-16,18,28H
AMKZGQFHIYYEIG-UHFFFAOYSA-N
FC1=CC=C(C=C1)C#CC1N(C2=CC=C(Cl)C=C2)C(=CC2=C(F)C=CC=C12)C1=CC=C(F)C=C1
C29H17ClF3N
FC1=CC=C(C=C1)C#CC1N(C2=CC=C(Cl)C=C2)C(=CC2=C(F)C=CC=C12)C1=CC=C(F)C=C1
null
2-(4-chlorophenyl)-5-fluoro-3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethynyl]-1,2-dihydroisoquinoline
null
null
null
InChI=1S/C28H37N9O4/c1-5-6-11-34(3)17-24(38)35(4)21-15-31-27(32-16-21)36-12-10-22-23(18-41-28(40)30-2)33-37(25(22)26(36)39)20-9-7-8-19(13-20)14-29/h7-9,13,15-16H,5-6,10-12,14,17-18,29H2,1-4H3,(H,30,40)
AMLFWCDZTOWIPC-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CN=C(N=C1)N1CCC2=C(N(N=C2COC(=O)NC)C2=CC(CN)=CC=C2)C1=O
C28H37N9O4
null
null
{1-[3-(aminomethyl)phenyl]-6-(5-{2-[butyl(methyl)amino]-N-methylacetamido}pyrimidin-2-yl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl}methyl N-methylcarbamate
null
null
null
InChI=1S/C65H48N2O/c1-3-43-36-44(4-2)38-51(37-43)66(50-34-35-59-56(42-50)52-26-11-15-30-58(52)65(59,47-21-7-5-8-22-47)48-23-9-6-10-24-48)62-41-46(40-57-55-29-14-18-33-63(55)68-64(57)62)45-20-19-25-49(39-45)67-60-31-16-12-27-53(60)54-28-13-17-32-61(54)67/h5-42H,3-4H2,1-2H3
AMLNPGTZAZHRCL-UHFFFAOYSA-N
CCC1=CC(=CC(CC)=C1)N(C1=CC=C2C(=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC(=C1)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C65H48N2O
null
null
4-[3-(9H-carbazol-9-yl)phenyl]-N-(3,5-diethylphenyl)-N-(9,9-diphenyl-9H-fluoren-3-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C19H21N3/c20-19(22-13-12-15-7-2-4-11-18(15)22)21-17-10-5-8-14-6-1-3-9-16(14)17/h2,4-5,7-8,10-11H,1,3,6,9,12-13H2,(H2,20,21)
AMLPSPQNQILJMX-UHFFFAOYSA-N
C1CCC2=C(C1)C=CC=C2N=C(N)N3CCC4=CC=CC=C43
C19H21N3
C1CCC2=C(C1)C=CC=C2N=C(N)N3CCC4=CC=CC=C43
N'-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,3-dihydroindole-1-carboximidamide
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,3-dihydro-1H-indole-1-carboximidamide
{"alternativeParents":["CHEMONTID:0000211","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000048","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substituents":["Tetralin","Indole or derivatives...
{"us":6,"wo":1}
null
InChI=1S/C24H24N2O6/c1-4-17-7-5-6-8-19(17)22-25-14-20(23(28)26(22)15-31-12-11-30-3)24(29)32-21-13-18(27)10-9-16(21)2/h1,5-8,13-14,16H,9-12,15H2,2-3H3
AMLSBJHGUKCLKI-UHFFFAOYSA-N
COCCOCN1C(=O)C(=CN=C1C1=C(C=CC=C1)C#C)C(=O)OC1=CC(=O)CCC1C
C24H24N2O6
null
null
6-methyl-3-oxocyclohex-1-en-1-yl 2-(2-ethynylphenyl)-1-[(2-methoxyethoxy)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C50H78N10O13S/c1-25(2)19-34(54-42(64)31(51)24-61)44(66)58-41(28(7)8)48(70)56-36(22-39(62)63)45(67)59-40(27(5)6)47(69)53-33(16-18-74-9)49(71)60-17-12-15-38(60)46(68)55-35(43(65)57-37(50(72)73)20-26(3)4)21-29-23-52-32-14-11-10-13-30(29)32/h10-11,13-14,23,25-28,31,33-38,40-41,52,61H,12,15-22,24,51H2,1-9H3,(H,53,6...
AMLUJFJBENAFAL-AHXMYFSZSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(O)=O
C50H78N10O13S
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-methylbutanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C11H8ClN3O3/c1-15-7(5-17)3-9(14-15)10-8(12)2-6(4-16)11(18)13-10/h2-5H,1H3,(H,13,18)
AMLZKPAUWWSUNJ-UHFFFAOYSA-N
CN1N=C(C=C1C=O)C1=C(Cl)C=C(C=O)C(=O)N1
C11H8ClN3O3
null
null
5-chloro-6-(5-formyl-1-methyl-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridine-3-carbaldehyde
null
null
null
InChI=1S/C13H6Cl2F2N4/c14-9-4-8(16)6-19-12(9)21-10(11(17)20-13(21)15)7-2-1-3-18-5-7/h1-6H
AMMASZIXKFBAOF-UHFFFAOYSA-N
FC1=C(N(C(Cl)=N1)C1=C(Cl)C=C(F)C=N1)C1=CN=CC=C1
C13H6Cl2F2N4
null
null
3-chloro-2-[2-chloro-4-fluoro-5-(pyridin-3-yl)-1H-imidazol-1-yl]-5-fluoropyridine
null
null
null
InChI=1S/C20H16Cl2N2O3.C17H13F3N2O2/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13;1-9-7-8-10-5-3-4-6-11(10)12(9)13-14(23)15(17(18,19)20)21-22(2)16(13)24/h3-10H,11H2,1-2H3;3-8,23H,1-2H3
AMMIEWBREMIMIX-UHFFFAOYSA-N
CN1N=C(C(O)=C(C1=O)C1=C(C)C=CC2=C1C=CC=C2)C(F)(F)F.CN1N=C(C)C(C(=O)C2=C(Cl)C=C(Cl)C=C2)=C1OCC(=O)C1=CC=CC=C1
C37H29Cl2F3N4O5
CN1N=C(C(O)=C(C1=O)C1=C(C)C=CC2=C1C=CC=C2)C(F)(F)F.CN1N=C(C)C(C(=O)C2=C(Cl)C=C(Cl)C=C2)=C1OCC(=O)C1=CC=CC=C1
null
2-{[4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-phenylethan-1-one; 5-hydroxy-2-methyl-4-(2-methylnaphthalen-1-yl)-6-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C24H25N5O6S2/c1-37(33,34)26-14-19-20(21(28-36-19)16-3-2-4-17(13-16)22(25)30)23(31)27-18-7-5-15(6-8-18)24(32)29-9-11-35-12-10-29/h2-8,13,26H,9-12,14H2,1H3,(H2,25,30)(H,27,31)
AMMIFPKOWXURJX-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=C(C(=O)NC2=CC=C(C=C2)C(=O)N2CCOCC2)C(=NS1)C1=CC(=CC=C1)C(N)=O
C24H25N5O6S2
null
null
3-(3-carbamoylphenyl)-5-(methanesulfonamidomethyl)-N-[4-(morpholine-4-carbonyl)phenyl]-1,2-thiazole-4-carboxamide
null
null
null
InChI=1S/C18H26ClF3N4OSi/c1-28(2,3)9-8-27-12-26-17-15(16(24-26)18(20,21)22)13(10-14(19)23-17)11-25-6-4-5-7-25/h10H,4-9,11-12H2,1-3H3
AMMIUXYOMJQBLW-UHFFFAOYSA-N
C[Si](C)(C)CCOCN1C2=C(C(=CC(=N2)Cl)CN3CCCC3)C(=N1)C(F)(F)F
C18H26ClF3N4OSi
C[Si](C)(C)CCOCN1C2=C(C(=CC(=N2)Cl)CN3CCCC3)C(=N1)C(F)(F)F
2-[[6-chloro-4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
1-{[6-chloro-3-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazolo[3,4-b]pyridin-4-yl]methyl}pyrrolidine
null
null
null
InChI=1S/C28H27FN6O2/c29-19-12-18-16-34(28(37)32-7-3-1-4-8-32)11-10-33-17-22(20(13-19)26(18)33)25-21(14-31-27(25)36)23-15-30-24-6-2-5-9-35(23)24/h2,5-6,9,12-13,15,17H,1,3-4,7-8,10-11,14,16H2,(H,31,36)/i1D2,3D2,4D2,7D2,8D2
AMMJLAKAXMYMSU-RJAKPOMNSA-N
[2H]C1([2H])N(C(=O)N2CCN3C=C(C4=CC(F)=CC(C2)=C34)C2=C(CNC2=O)C2=CN=C3C=CC=CN23)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
C28H27FN6O2
null
null
3-{6-fluoro-10-[(2,2,3,3,4,4,5,5,6,6-²H₁₀)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-3-yl}-4-{imidazo[1,2-a]pyridin-3-yl}-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C23H18Cl3F3N6OS/c1-33-21(26)19(25)20(30-33)13-8-15(23(27,28)29)18(9-16(13)24)37-10-14-12(11-6-7-11)4-3-5-17(14)35-22(36)34(2)31-32-35/h3-5,8-9,11H,6-7,10H2,1-2H3
AMMNECGJITVXRH-UHFFFAOYSA-N
CN1N=C(C(Cl)=C1Cl)C1=CC(=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C23H18Cl3F3N6OS
null
null
1-[2-({[5-chloro-4-(4,5-dichloro-1-methyl-1H-pyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfanyl}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C40H32N4O.Pt/c1-41(2)35-17-11-19-37-39(35)31-25-29(21-23-33(31)43(37)27-13-7-5-8-14-27)45-30-22-24-34-32(26-30)40-36(42(3)4)18-12-20-38(40)44(34)28-15-9-6-10-16-28;/h5-24H,1-4H3;/q-2;+2
AMMNOBCXIXNASZ-UHFFFAOYSA-N
C[N]1(C)C2=CC=CC3=C2C2=C(C=CC4=[C-]2[Pt++]11[C-]2=C(O4)C=CC4=C2C2=C(C=CC=C2[N]1(C)C)N4C1=CC=CC=C1)N3C1=CC=CC=C1 |c:5,7,12,14,19,23,25,30,32,43,45,52,54,t:3,10,28,41,50,(12.22,10.95,;11.07,9.74,;10.36,11.26,;12.44,9.17,;13.56,10.26,;15.02,9.8,;15.35,8.31,;14.21,7.28,;12.77,7.78,;11.7,6.84,;12.53,5.55,;11.69,4.35,;10.19,...
C40H32N4OPt
null
null
null
null
null
null
InChI=1S/C32H20N2O8/c1-15-11-19(33-27(35)23-7-3-17(31(39)40)13-25(23)29(33)37)5-9-21(15)22-10-6-20(12-16(22)2)34-28(36)24-8-4-18(32(41)42)14-26(24)30(34)38/h3-14H,1-2H3,(H,39,40)(H,41,42)
AMMNVBJCJWTTBV-UHFFFAOYSA-N
CC1=C(C=CC(=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O)C1=C(C)C=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O
C32H20N2O8
CC1=C(C=CC(=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O)C1=C(C)C=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O
null
2-[4'-(5-carboxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2,2'-dimethyl-[1,1'-biphenyl]-4-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
null
null
null
InChI=1S/C28H32N10O4S2/c1-44(40,41)38-12-10-36(11-13-38)18-22-6-7-23(43-22)26-33-25(34-27(35-26)37-14-16-42-17-15-37)20-2-4-21(5-3-20)31-28(39)32-24-8-9-29-19-30-24/h2-9,19H,10-18H2,1H3,(H2,29,30,31,32,39)
AMMUYGQQMQZGGU-UHFFFAOYSA-N
C[S](=O)(=O)N1CCN(CC2=CC=C(S2)C2=NC(=NC(=N2)C2=CC=C(NC(=O)NC3=NC=NC=C3)C=C2)N2CCOCC2)CC1
C28H32N10O4S2
CS(=O)(=O)N1CCN(CC1)CC2=CC=C(S2)C3=NC(=NC(=N3)C4=CC=C(C=C4)NC(=O)NC5=NC=NC=C5)N6CCOCC6
1-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-4-ylurea
3-[4-(4-{5-[(4-methanesulfonylpiperazin-1-yl)methyl]thiophen-2-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-yl)phenyl]-1-(pyrimidin-4-yl)urea
null
null
null
InChI=1S/C21H16ClF3N4O4/c1-10(28-19(30)15-9-27-29-5-3-4-26-18(15)29)16-7-12-6-13(22)8-14(17(12)33-16)20(31)32-11(2)21(23,24)25/h3-11H,1-2H3,(H,28,30)/t10-,11+/m0/s1
AMMYKJSOMCGCBI-WDEREUQCSA-N
C[C@@H](C1=CC2=CC(=CC(=C2O1)C(=O)O[C@H](C)C(F)(F)F)Cl)NC(=O)C3=C4N=CC=CN4N=C3
C21H16ClF3N4O4
CC(C1=CC2=CC(=CC(=C2O1)C(=O)OC(C)C(F)(F)F)Cl)NC(=O)C3=C4N=CC=CN4N=C3
[(2R)-1,1,1-trifluoropropan-2-yl] 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate
(2R)-1,1,1-trifluoropropan-2-yl 5-chloro-2-[(1S)-1-({pyrazolo[1,5-a]pyrimidin-3-yl}formamido)ethyl]-1-benzofuran-7-carboxylate
null
null
null
InChI=1S/C26H24O/c1-4-18-7-11-20(12-8-18)24-23-16-17(3)6-15-22(23)26(27)25(24)21-13-9-19(5-2)10-14-21/h6-16H,4-5H2,1-3H3
AMMYSXSLCMFXPF-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C1=C(C2=CC(C)=CC=C2C1=O)C1=CC=C(CC)C=C1
C26H24O
null
null
2,3-bis(4-ethylphenyl)-5-methyl-1H-inden-1-one
null
null
null
InChI=1S/C24H29N5O3/c1-29(2)9-10-32-23-12-16(18-13-26-27-14-18)7-8-20(23)28-24(30)21-11-17-5-4-6-22(31-3)19(17)15-25-21/h4-8,12-14,21,25H,9-11,15H2,1-3H3,(H,26,27)(H,28,30)
AMNIVLUAYOFKBK-UHFFFAOYSA-N
CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)C3CC4=C(CN3)C(=CC=C4)OC
C24H29N5O3
CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)C3CC4=C(CN3)C(=CC=C4)OC
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
N-{2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl}-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
{"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0002955","CHEMONTID:0000285","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000183...
null
null
InChI=1S/C21H20N6O2/c22-26-25-20-12-7-13-29-21(20,28)18(16-10-5-2-6-11-16)19(20)27-23-14-17(24-27)15-8-3-1-4-9-15/h1-6,8-11,14,18-19,28H,7,12-13H2/t18-,19-,20+,21+/m1/s1
AMNJOFOPBAPYQP-CGXNFDGLSA-N
O[C@@]12OCCC[C@]1(N=[N+]=[N-])[C@@H]([C@H]2C1=CC=CC=C1)N1N=CC(=N1)C1=CC=CC=C1
C21H20N6O2
OC12OCCCC1(N=[N+]=[N-])C(C2C1=CC=CC=C1)N1N=CC(=N1)C1=CC=CC=C1
null
(1S,6S,7R,8R)-6-azido-8-phenyl-7-(4-phenyl-2H-1,2,3-triazol-2-yl)-2-oxabicyclo[4.2.0]octan-1-ol
null
null
null
InChI=1S/C22H17ClF3N5O3S/c1-2-28-35(33,34)18-3-4-19(30-9-7-16(23)13-30)29-21(18)31-10-6-14(11-20(31)32)17-12-15(5-8-27-17)22(24,25)26/h3-13,28H,2H2,1H3
AMNKMJOHRDBGGS-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C(C=C1)N1C=CC(Cl)=C1)N1C=CC(=CC1=O)C1=CC(=CC=N1)C(F)(F)F
C22H17ClF3N5O3S
null
null
6-(3-chloro-1H-pyrrol-1-yl)-N-ethyl-2-[2'-oxo-4-(trifluoromethyl)-1',2'-dihydro-[2,4'-bipyridin]-1'-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C17H38NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(20)16-19;/h17,19-20H,4-16H2,1-3H3;1H/q+1;/p-1
AMNOZRPMLUGELC-UHFFFAOYSA-M
[Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CO
C17H38ClNO2
CCCCCCCCCCCC[N+](C)(C)CC(CO)O.[Cl-]
2,3-dihydroxypropyl-dodecyl-dimethylazanium;chloride
(2,3-dihydroxypropyl)(dodecyl)dimethylazanium chloride
{"intermediateNodes":["CHEMONTID:0002460"],"alternativeParents":["CHEMONTID:0004225","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0001897","CHEMONTID:0000286","CHEMONTID:0003610","CHEMONTID:0003931","CHEMONTID:0004150"],"substituents":["Tetraalkylammonium salt","Quaternary ammonium salt","1,3-aminoalcohol","Secon...
{"wo":1,"cn":2,"ep":1,"us":4}
null
InChI=1S/C10H16O3/c1-2-9(11)5-3-4-8-6-7-13-10(8)12/h3-4,8-9,11H,2,5-7H2,1H3
AMNSMAOFNWDIPH-UHFFFAOYSA-N
CCC(O)CC=CC1CCOC1=O
C10H16O3
null
null
3-(4-hydroxyhex-1-en-1-yl)oxolan-2-one
null
null
null
InChI=1S/C13H9.3CO.Cr.Li/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;3*1-2;;/h1-9H;;;;;
AMNVRMOKIMULBW-UHFFFAOYSA-N
[Cr]12345([CH]6=[CH]1[CH]2=[C]31C2=CC=CC=C2C([C]41=[CH]56)[Li])(C#[O])(C#[O])C#[O]
C16H9CrLiO3
[Cr]12345([CH]6=[CH]1[CH]2=[C]31C2=CC=CC=C2C([C]41=[CH]56)[Li])(C#[O])(C#[O])C#[O]
null
10,10,10-tris(hydroxymethyl)-8-lithio-10-chromaoctacyclo[7.5.0.0¹,¹⁰.0²,⁷.0⁹,¹¹.0¹⁰,¹².0¹⁰,¹³.0¹⁰,¹⁴]tetradeca-1(14),2,4,6,9(11),12-hexaene
null
null
null
InChI=1S/C6H13NO/c1-5(4-8)3-6(2)7/h3,6,8H,4,7H2,1-2H3/b5-3-/t6-/m0/s1
AMNVXTVTWQPHGF-LMXCLXGDSA-N
C[C@H](N)\C=C(\C)CO
C6H13NO
null
null
(2Z,4S)-4-amino-2-methylpent-2-en-1-ol
null
null
null
InChI=1S/C20H18Se3/c1-20(21-17-11-5-2-6-12-17,22-18-13-7-3-8-14-18)23-19-15-9-4-10-16-19/h2-16H,1H3
AMNWPWWLVFDKNZ-UHFFFAOYSA-N
CC([Se]C1=CC=CC=C1)([Se]C1=CC=CC=C1)[Se]C1=CC=CC=C1
C20H18Se3
CC([Se]C1=CC=CC=C1)([Se]C1=CC=CC=C1)[Se]C1=CC=CC=C1
1,1-bis(phenylselanyl)ethylselanylbenzene
{[1,1-bis(phenylselanyl)ethyl]selanyl}benzene
{"alternativeParents":["CHEMONTID:0002429","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Selenoether","Hydrocarbon derivative","Organoselenium compound","A...
null
null
InChI=1S/C23H43BN2/c1-16(2)25-21-18-10-8-12-19(13-9-11-18)24(21)26(17(3)4)20-14-15-23(25,7)22(20,5)6/h16-21H,8-15H2,1-7H3/t18?,19?,20-,21-,23+/m0/s1
AMNYWWXIJSFXGM-AGKABIPDSA-N
B12[C@H](C3CCCC1CCC3)N([C@@]4(CC[C@@H](C4(C)C)N2C(C)C)C)C(C)C
C23H43BN2
B12C3CCCC(C1N(C4(CCC(C4(C)C)N2C(C)C)C)C(C)C)CCC3
(4S,7R,9R)-7,17,17-trimethyl-3,8-di(propan-2-yl)-3,8-diaza-2-boratetracyclo[8.3.3.14,7.02,9]heptadecane
(4S,7R,9R)-7,17,17-trimethyl-3,8-bis(propan-2-yl)-3,8-diaza-2-boratetracyclo[8.3.3.1⁴,⁷.0²,⁹]heptadecane
null
null
null
InChI=1S/C73H108N16O24S/c1-33(2)27-42(74)61(100)86-58(35(5)6)71(110)89-60(37(9)90)72(111)81-45(20-23-53(76)93)63(102)78-44(19-22-52(75)92)62(101)80-47(25-26-114-10)65(104)82-49(29-39-32-77-43-14-12-11-13-41(39)43)68(107)87-57(34(3)4)70(109)85-48(28-38-15-17-40(91)18-16-38)66(105)84-50(30-55(96)97)67(106)79-46(21-24-54(...
AMNZNPSFYOEDPO-GDZRHTBVSA-N
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C73H108N16O24S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-4-(methylsulfanyl)butanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-ca...
null
null
null
InChI=1S/C30H31NO8/c1-17-11-12-25-21(13-17)30(27(35)38-25,19-9-7-6-8-10-19)20-16-24(33)23(32)15-18(20)14-22(26(34)37-5)31-28(36)39-29(2,3)4/h6-13,15-16,22,32-33H,14H2,1-5H3,(H,31,36)/t22-,30+/m0/s1
AMNZORWCHFLWJX-SMSORMJASA-N
COC(=O)[C@H](CC1=C(C=C(O)C(O)=C1)[C@]1(C(=O)OC2=CC=C(C)C=C12)C1=CC=CC=C1)NC(=O)OC(C)(C)C
C30H31NO8
null
null
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4,5-dihydroxy-2-[(3R)-5-methyl-2-oxo-3-phenyl-2,3-dihydro-1-benzofuran-3-yl]phenyl}propanoate
null
null
null
InChI=1S/C47H30N4/c1-30-16-18-33(19-17-30)45-49-46(34-22-20-32(21-23-34)35-9-6-8-31(26-35)29-48)51-47(50-45)38-11-7-10-36(27-38)37-24-25-43-41-14-3-2-12-39(41)40-13-4-5-15-42(40)44(43)28-37/h2-28H,1H3
AMOCTXMWOUESPJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC(=C1)C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1)C1=CC=C(C=C1)C1=CC(=CC=C1)C#N
C47H30N4
null
null
4'-[4-(4-methylphenyl)-6-[3-(triphenylen-2-yl)phenyl]-1,3,5-triazin-2-yl]-[1,1'-biphenyl]-3-carbonitrile
null
null
null
InChI=1S/C20H31NO3/c1-13-15(21)16(22)17-18(2,3)8-5-9-19(17,4)20(13,23)10-6-14-7-11-24-12-14/h7,11-13,15,17,23H,5-6,8-10,21H2,1-4H3/t13-,15-,17+,19+,20-/m1/s1
AMOKLEHSHSYUMQ-YJLWDSPXSA-N
[H][C@@]12C(=O)[C@H](N)[C@@H](C)[C@](O)(CCC3=COC=C3)[C@@]1(C)CCCC2(C)C
C20H31NO3
[H]C12C(=O)C(N)C(C)C(O)(CCC3=COC=C3)C1(C)CCCC2(C)C
null
(2R,3R,4R,4aS,8aS)-2-amino-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-decahydronaphthalen-1-one
null
null
null
InChI=1S/C22H19BrF2N2O5/c1-3-8-31-19(28)10-16(13-4-6-15(23)7-5-13)18(11-26)14-9-17(21(29)30-2)20(27-12-14)32-22(24)25/h3-7,9,12,16,18,22H,1,8,10H2,2H3/t16-,18+/m0/s1
AMOMSWSCLINFOT-FUHWJXTLSA-N
COC(=O)C1=CC(=CN=C1OC(F)F)[C@@H](C#N)[C@@H](CC(=O)OCC=C)C1=CC=C(Br)C=C1
C22H19BrF2N2O5
null
null
methyl 5-[(1S,2R)-2-(4-bromophenyl)-1-cyano-4-oxo-4-(prop-2-en-1-yloxy)butyl]-2-(difluoromethoxy)pyridine-3-carboxylate
null
null
null
InChI=1S/C26H28N2O6.C19H14F3NO/c1-26(33-12-13-34-26)10-5-11-28-24(16-6-3-2-4-7-16)27-15-19(25(28)32)23(31)20-21(29)17-8-9-18(14-17)22(20)30;1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-4,6-7,15,17-18,29H,5,8-14H2,1H3;2-12H,1H3
AMOPOGGHQGNQQP-UHFFFAOYSA-N
CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1.CC1(CCCN2C(=O)C(=CN=C2C2=CC=CC=C2)C(=O)C2=C(O)C3CCC(C3)C2=O)OCCO1
C45H42F3N3O7
null
null
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridin-4-one; 5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-phenyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C27H32F2N2O8/c1-16-24(39-19-9-5-4-6-10-19)18(14-22(28)29)8-7-11-20(27(34)38-16)31-26(33)23-25(37-15-36-17(2)32)21(35-3)12-13-30-23/h4-6,9-10,12-13,16,18,20,22,24H,7-8,11,14-15H2,1-3H3,(H,31,33)/t16-,18+,20-,24-/m0/s1
AMOYUDHKWZUGEP-IXQHNQIXSA-N
COC1=CC=NC(C(=O)N[C@H]2CCC[C@H](CC(F)F)[C@@H](OC3=CC=CC=C3)[C@H](C)OC2=O)=C1OCOC(C)=O
C27H32F2N2O8
CC1C(C(CCCC(C(=O)O1)NC(=O)C2=NC=CC(=C2OCOC(=O)C)OC)CC(F)F)OC3=CC=CC=C3
[2-[[(3S,7R,8R,9S)-7-(2,2-difluoroethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl]oxymethyl acetate
[(2-{[(3S,7R,8R,9S)-7-(2,2-difluoroethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl}-4-methoxypyridin-3-yl)oxy]methyl acetate
null
{"us":3,"wo":2}
null
InChI=1S/C25H16ClF2N5O2/c1-35-23-21(20-12-29-9-10-30-20)17-11-19(14-5-7-16(26)8-6-14)31-32-24(17)33(25(23)34)13-15-3-2-4-18(27)22(15)28/h2-12H,13H2,1H3
AMOZIOZYJKDUKQ-UHFFFAOYSA-N
COC1=C(C2=NC=CN=C2)C2=CC(=NN=C2N(CC2=C(F)C(F)=CC=C2)C1=O)C1=CC=C(Cl)C=C1
C25H16ClF2N5O2
null
null
3-(4-chlorophenyl)-8-[(2,3-difluorophenyl)methyl]-6-methoxy-5-(pyrazin-2-yl)-7H,8H-pyrido[2,3-c]pyridazin-7-one
null
null
null
InChI=1S/C27H26ClF3N2O3S/c1-3-4-5-6-7-19-21(27(29,30)31)13-12-20(23(19)28)22-15-37-26(32-22)33-24(34)18-10-8-17(9-11-18)14-16(2)25(35)36/h8-15H,3-7H2,1-2H3,(H,35,36)(H,32,33,34)
AMOZKRWYCRGZOL-UHFFFAOYSA-N
CCCCCCC1=C(C=CC(C2=CSC(NC(=O)C3=CC=C(C=C(C)C(O)=O)C=C3)=N2)=C1Cl)C(F)(F)F
C27H26ClF3N2O3S
null
null
3-[4-({4-[2-chloro-3-hexyl-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}carbamoyl)phenyl]-2-methylprop-2-enoic acid
null
null
null
InChI=1S/C24H27N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17H,1-5H3/p+1
AMPCGOAFZFKBGH-UHFFFAOYSA-O
[H+].CN=C1C=CC(C=C1)=C(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C
C24H28N3
CNC1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
[4-[[4-(dimethylamino)phenyl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
hydrogen 4-{[4-(dimethylamino)phenyl][4-(methylimino)cyclohexa-2,5-dien-1-ylidene]methyl}-N,N-dimethylaniline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003924","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0002375","CHEMONTID:0002393","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:0003609"],"substituents":["Diphenylmethane","Tertiary aliphatic/aromatic amine","Dialkylarylamine","Ani...
{"wo":3,"us":18}
null
InChI=1S/C25H20ClF3N4O/c26-20-11-9-19(10-12-20)21(34)13-14-24(25(27,28)29,22-8-4-5-15-30-22)23-17-33(32-31-23)16-18-6-2-1-3-7-18/h1-12,15,17H,13-14,16H2
AMPDDNOQOBDZPY-UHFFFAOYSA-N
FC(F)(F)C(CCC(=O)C1=CC=C(Cl)C=C1)(C1=CN(CC2=CC=CC=C2)N=N1)C1=CC=CC=N1
C25H20ClF3N4O
null
null
4-(1-benzyl-1H-1,2,3-triazol-4-yl)-1-(4-chlorophenyl)-5,5,5-trifluoro-4-(pyridin-2-yl)pentan-1-one
null
null
null
InChI=1S/C21H18F5IN2O3S/c1-9(2)19(31)32-16-15(18(30)29(3)28-17(16)27)14-12-8-11(21(24,25)26)6-4-10(12)5-7-13(14)33-20(22)23/h4,6,8-9,20H,5,7H2,1-3H3
AMPKYLAQUJBZIV-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1I)C1=C(CCC2=CC=C(C=C12)C(F)(F)F)SC(F)F
C21H18F5IN2O3S
null
null
5-{2-[(difluoromethyl)sulfanyl]-7-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl}-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C28H16N2O2/c1-3-13-29-21(5-1)17-7-9-23-19(15-17)27-25(31-23)11-12-26-28(27)20-16-18(8-10-24(20)32-26)22-6-2-4-14-30-22/h1-16H
AMPLPQBOMHASTL-UHFFFAOYSA-N
C1=CC=NC(=C1)C2=CC3=C(C=C2)OC4=C3C5=C(C=C4)OC6=C5C=C(C=C6)C7=CC=CC=N7
C28H16N2O2
C1=CC=NC(=C1)C2=CC3=C(C=C2)OC4=C3C5=C(C=C4)OC6=C5C=C(C=C6)C7=CC=CC=N7
2-(18-pyridin-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)pyridine
2-[18-(pyridin-2-yl)-9,14-dioxapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-5-yl]pyridine
null
null
null
InChI=1S/C20H19F3N2O2S/c1-2-28-8-7-27-20(26)11-15(19-10-14(21)5-6-25-19)16(12-24)13-3-4-17(22)18(23)9-13/h3-6,9-10,15-16H,2,7-8,11H2,1H3/t15-,16+/m0/s1
AMPMPVMECLFCMA-REIYMHPCSA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=CC(F)=C(F)C=C1)C1=CC(F)=CC=N1
C20H19F3N2O2S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-4-cyano-4-(3,4-difluorophenyl)-3-(4-fluoropyridin-2-yl)butanoate
null
null
null
InChI=1S/C26H29ClF4N4O5SSi/c1-14(8-10-42(3,4)5)39-24(37)15(2)40-23-19(7-6-9-33-23)41-20-12-18(17(28)11-16(20)27)34-22(36)13-21(26(29,30)31)35(32)25(34)38/h6-7,9,11-15H,8,10,32H2,1-5H3
AMPMXGJVSVFRRQ-UHFFFAOYSA-N
CC(CC[Si](C)(C)C)OC(=O)C(C)OC1=C(SC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(N)C2=O)C(F)(F)F)C=CC=N1
C26H29ClF4N4O5SSi
null
null
4-(trimethylsilyl)butan-2-yl 2-{[3-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)pyridin-2-yl]oxy}propanoate
null
null
null
InChI=1S/C19H10Br3ClN6O/c20-10-8-26-29(9-10)14-7-12(21)15(28-17(14)22)11-3-1-2-4-13(11)27-19(30)16-18(23)25-6-5-24-16/h1-9H,(H,27,30)
AMPPRGJBJIHOCE-UHFFFAOYSA-N
ClC1=NC=CN=C1C(=O)NC1=C(C=CC=C1)C1=C(Br)C=C(N2C=C(Br)C=N2)C(Br)=N1
C19H10Br3ClN6O
null
null
3-chloro-N-{2-[3,6-dibromo-5-(4-bromo-1H-pyrazol-1-yl)pyridin-2-yl]phenyl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C18H22ClN5O4S/c1-4-8-28-18(25)22-29(26,27)9-6-15-12(2)21-23(3)17(15)24-7-5-13-10-14(19)11-20-16(13)24/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,22,25)
AMPQIYSXJBOVCC-UHFFFAOYSA-N
CCCOC(=O)N[S](=O)(=O)CCC1=C(N(C)N=C1C)N1C=CC2=CC(Cl)=CN=C12
C18H22ClN5O4S
CCCOC(=O)NS(=O)(=O)CCC1=C(N(N=C1C)C)N2C=CC3=CC(=CN=C32)Cl
propyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
propyl N-[2-(5-{5-chloro-1H-pyrrolo[2,3-b]pyridin-1-yl}-1,3-dimethyl-1H-pyrazol-4-yl)ethanesulfonyl]carbamate
{"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0000087","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003608"],"directParent":"...
{"ea":1,"ep":1}
null
InChI=1S/C21H17Cl2F3N6O3/c1-11-9-12(18-17(22)19(23)30(2)27-18)7-8-15(11)34-10-13-14(32-20(33)31(3)28-29-32)5-4-6-16(13)35-21(24,25)26/h4-9H,10H2,1-3H3
AMPRDPIFCXMSOS-UHFFFAOYSA-N
CN1N=C(C(Cl)=C1Cl)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
C21H17Cl2F3N6O3
null
null
1-(2-{[4-(4,5-dichloro-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H17BrN2O5/c1-23-11-8-19-16(20-9-11)25-14-5-2-4-12-13(21)10-24-17(22,15(12)14)6-3-7-18/h2,4-5,8-9,22H,3,6-7,10H2,1H3
AMPSAPBYGPOPPB-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(=CC=C2)C(=O)COC3(O)CCCBr)N=C1
C17H17BrN2O5
null
null
1-(3-bromopropyl)-1-hydroxy-8-[(5-methoxypyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-4-one
null
null
null
InChI=1S/C35H20N2O/c1-3-11-23-21(9-1)22-10-2-4-12-24(22)28-20-30-29(19-27(23)28)25-16-17-32-34(26-13-5-6-14-31(26)38-32)35(25)37(30)33-15-7-8-18-36-33/h1-20H
AMPZGGMUTMFCBT-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=CC1=C2N(C2=CC3=C4C=CC=CC4=C4C=CC=CC4=C3C=C12)C1=CC=CC=N1
C35H20N2O
null
null
32-(pyridin-2-yl)-23-oxa-32-azaoctacyclo[16.14.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,³¹.0²²,³⁰.0²⁴,²⁹]dotriaconta-1,3,5,7,9,11,13,15,17,19(31),20,22(30),24,26,28-pentadecaene
null
null
null
InChI=1S/C14H8BrClN2OS/c15-7-1-3-10-9(5-7)14(13(19)17-10)18-11-6-8(16)2-4-12(11)20-14/h1-6,18H,(H,17,19)
AMPZZHSNCOPAGE-UHFFFAOYSA-N
ClC1=CC=C2SC3(NC2=C1)C(=O)NC1=CC=C(Br)C=C31
C14H8BrClN2OS
null
null
5'-bromo-5-chloro-1',2'-dihydro-3H-spiro[1,3-benzothiazole-2,3'-indol]-2'-one
null
null
null
InChI=1S/C12H8Cl3NO2/c13-8-3-1-7(2-4-8)5-6-16-11(17)9(14)10(15)12(16)18/h1-4H,5-6H2
AMQCUISMKYEAHF-UHFFFAOYSA-N
ClC1=C(Cl)C(=O)N(CCC2=CC=C(Cl)C=C2)C1=O
C12H8Cl3NO2
null
null
3,4-dichloro-1-[2-(4-chlorophenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
null
null
null
InChI=1S/C25H24F3N7OS/c1-6-17-10-23(19(25(26,27)28)11-21(17)34-22(12-29)15(3)16(4)30-34)37-13-18-14(2)8-7-9-20(18)35-24(36)33(5)31-32-35/h7-11H,6,13H2,1-5H3
AMQHVGOBIQBGSM-UHFFFAOYSA-N
CCC1=C(C=C(C(SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)=C1)C(F)(F)F)N1N=C(C)C(C)=C1C#N
C25H24F3N7OS
null
null
1-[2-ethyl-4-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-5-(trifluoromethyl)phenyl]-3,4-dimethyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C18H12FN3OS/c1-23-13-3-4-14-16(8-13)21-18(15-5-2-12(19)9-20-15)22-17(14)11-6-7-24-10-11/h2-10H,1H3
AMQKTMLZQIOJFO-UHFFFAOYSA-N
COC1=CC2=C(C=C1)C(=NC(=N2)C1=CC=C(F)C=N1)C1=CSC=C1
C18H12FN3OS
null
null
2-(5-fluoropyridin-2-yl)-7-methoxy-4-(thiophen-3-yl)quinazoline
null
null
null
InChI=1S/C13H9F2NO2/c14-11-4-3-10(13(15)8-11)7-9-1-5-12(6-2-9)16(17)18/h1-6,8H,7H2
AMQKUEUZMJXJRB-UHFFFAOYSA-N
FC1=CC(F)=C(CC2=CC=C(C=C2)[N](=O)=O)C=C1
C13H9F2NO2
null
null
2,4-difluoro-1-[(4-nitrophenyl)methyl]benzene
null
null
null
InChI=1S/C25H23ClN2O/c1-25(16-20-10-12-21(26)13-11-20)17-23(15-19-7-3-2-4-8-19)28(24(25)29)18-22-9-5-6-14-27-22/h2-15H,16-18H2,1H3/b23-15-
AMQMKUGNCCBASK-HAHDFKILSA-N
CC1(CC2=CC=C(Cl)C=C2)C\C(=C\C2=CC=CC=C2)N(CC2=CC=CC=N2)C1=O
C25H23ClN2O
null
null
(5Z)-3-[(4-chlorophenyl)methyl]-3-methyl-5-(phenylmethylidene)-1-[(pyridin-2-yl)methyl]pyrrolidin-2-one
null
null
null
InChI=1S/C54H33N7/c1-3-15-36(16-4-1)48-33-49(56-50(55-48)37-17-5-2-6-18-37)47-32-43-31-41(27-28-44(43)45-21-11-12-22-46(45)47)52-59-54-58-51(40-25-23-34-13-7-9-19-38(34)29-40)57-53(61(54)60-52)42-26-24-35-14-8-10-20-39(35)30-42/h1-33H
AMQRSDGRILMCQW-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC(=NC(=N1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC(=CC2=C1)C1=NN2C(=N1)N=C(N=C2C1=CC2=C(C=CC=C2)C=C1)C1=CC2=C(C=CC=C2)C=C1
C54H33N7
null
null
4-{2-[5,7-bis(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenanthren-9-yl}-2,6-diphenylpyrimidine
null
null
null
InChI=1S/C21H12BrF7N4O3S/c1-32-19(34)33(31-30-32)15-4-2-3-13(22)11(15)9-35-16-6-5-10(7-12(16)20(24,25)26)17-8-14(23)18(37-17)36-21(27,28)29/h2-8H,9H2,1H3
AMQZTCCDJOWWMK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=CC(F)=C(OC(F)(F)F)S2)C(F)(F)F)C(Br)=CC=C1
C21H12BrF7N4O3S
null
null
1-[3-bromo-2-({4-[4-fluoro-5-(trifluoromethoxy)thiophen-2-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H24O3Si/c1-17(11-14(10-15(17)18)21(2,3)4)12-20-16(19)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,17+/m1/s1
AMRBNBVKPPZHCG-PBHICJAKSA-N
C[C@@]1(COC(=O)C2=CC=CC=C2)C[C@@H](CC1=O)[Si](C)(C)C
C17H24O3Si
CC1(COC(=O)C2=CC=CC=C2)CC(CC1=O)[Si](C)(C)C
null
[(1S,4S)-1-methyl-2-oxo-4-(trimethylsilyl)cyclopentyl]methyl benzoate
null
null
null
InChI=1S/C17H16N2Se/c1-2-8-13(9-3-1)16-19-15-10-14(11-18-17(15)20-16)12-6-4-5-7-12/h1-3,8-12H,4-7H2/i12D
AMRBPVFCEPXVPU-UQBWLURTSA-N
[2H]C1(CCCC1)C1=CN=C2[Se]C(=NC2=C1)C1=CC=CC=C1
C17H16N2Se
null
null
6-[(1-²H)cyclopentyl]-2-phenyl-[1,3]selenazolo[5,4-b]pyridine
null
null
null
InChI=1S/C16H14F5NO2S2/c1-24-12-7-22-8-13(26(2)23)14(12)16(20,21)10-3-5-11(6-4-10)25-9-15(17,18)19/h3-8H,9H2,1-2H3
AMRDLQPWAKUBFN-UHFFFAOYSA-N
COC1=C(C(=CN=C1)[S](C)=O)C(F)(F)C1=CC=C(SCC(F)(F)F)C=C1
C16H14F5NO2S2
null
null
4-[difluoro({4-[(2,2,2-trifluoroethyl)sulfanyl]phenyl})methyl]-3-methanesulfinyl-5-methoxypyridine
null
null
null
InChI=1S/C19H31N3O4.ClH/c1-26-18(25)14(10-13-6-5-9-20-16(13)23)22-17(24)15-11-19(12-21-15)7-3-2-4-8-19;/h13-15,21H,2-12H2,1H3,(H,20,23)(H,22,24);1H/t13-,14-,15?;/m0./s1
AMRNTHJUPWTQMG-FIFXYPAJSA-N
COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C2CC3(CCCCC3)CN2.Cl
C19H32ClN3O4
COC(=O)C(CC1CCCNC1=O)NC(=O)C2CC3(CCCCC3)CN2.Cl
methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride
methyl (2S)-2-({2-azaspiro[4.5]decan-3-yl}formamido)-3-[(3S)-2-oxopiperidin-3-yl]propanoate hydrochloride
null
null
null
InChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h6H,1,7H2,2-4H3,(H,10,11)
AMRPVMHVZVNBQI-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC=C=C
C9H15NO2
CC(C)(C)OC(=O)NCC=C=C
tert-butyl N-buta-2,3-dienylcarbamate
tert-butyl N-(buta-2,3-dien-1-yl)carbamate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000318"],"alternativeParents":["CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Carbamic acid ester","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compoun...
{"de":2,"jp":2,"cn":1,"ep":6,"ca":1,"us":3}
null
InChI=1S/C14H18OS/c1-3-13(15)14(2)10-9-12(16-14)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3
AMRRCZSXXCRCIP-UHFFFAOYSA-N
CCC(=O)C1(C)CCC(S1)C1=CC=CC=C1
C14H18OS
null
null
1-(2-methyl-5-phenylthiolan-2-yl)propan-1-one
null
null
null
InChI=1S/C22H16Cl2F3N5O3/c1-12-4-3-5-19(32-21(33)31(2)29-30-32)15(12)11-34-14-6-7-28-18(10-14)13-8-16(23)20(17(24)9-13)35-22(25,26)27/h3-10H,11H2,1-2H3
AMRREHANZXPKNG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=NC(=C2)C2=CC(Cl)=C(OC(F)(F)F)C(Cl)=C2)C(C)=CC=C1
C22H16Cl2F3N5O3
null
null
1-{2-[({2-[3,5-dichloro-4-(trifluoromethoxy)phenyl]pyridin-4-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H19ClN2O8/c1-20(19(26)29-4)14(17(24)27-2)15(18(25)28-3)23-10-11(7-8-13(23)31-20)30-16-12(21)6-5-9-22-16/h5-10,13H,1-4H3/t13-,20+/m1/s1
AMRSGLHDGISRQH-LZAPVJCESA-N
[H][C@]12O[C@](C)(C(=O)OC)C(C(=O)OC)=C(N1C=C(OC1=C(Cl)C=CC=N1)C=C2)C(=O)OC
C20H19ClN2O8
null
null
2,3,4-trimethyl (2S,9aR)-7-[(3-chloropyridin-2-yl)oxy]-2-methyl-2H,9aH-pyrido[2,1-b][1,3]oxazine-2,3,4-tricarboxylate
null
null
null
InChI=1S/C16H15F3N2O4/c1-10-4-5-12(21-8-11(7-20-21)16(17,18)19)6-13(10)25-14(9-23-2)15(22)24-3/h4-9H,1-3H3/b14-9+
AMRSHRVVECZZOI-NTEUORMPSA-N
CO\C=C(\OC1=C(C)C=CC(=C1)N1C=C(C=N1)C(F)(F)F)C(=O)OC
C16H15F3N2O4
null
null
methyl (2E)-3-methoxy-2-{2-methyl-5-[4-(trifluoromethyl)-1H-pyrazol-1-yl]phenoxy}prop-2-enoate
null
null
null
InChI=1S/C98H148N20O34S2/c1-14-51(10)80(97(150)118-32-18-21-71(118)96(149)107-60(31-34-154-13)86(139)112-66(42-76(126)127)93(146)115-69(45-79(132)133)94(147)114-68(44-78(130)131)92(145)111-65(39-53-19-16-15-17-20-53)90(143)104-57(26-28-72(100)120)84(137)116-70(98(151)152)38-50(8)9)117-95(148)64(40-54-22-24-55(119)25-23...
AMRUBVTWPNXILB-QZNIVFMKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=...
C98H148N20O34S2
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S,3S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}propyl]carbamoyl}-2-ph...
null
null
null
InChI=1S/C18H33P.C2F5.4CO.Mn/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4)2(5,6)7;4*1-2;/h16-18H,1-15H2;;;;;;/q;-1;;;;;+1
AMRXCHLNAVNGHZ-UHFFFAOYSA-N
FC(F)(F)[C-](F)(F)[Mn+](C#[O])(C#[O])(C#[O])(C#[O])[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1 |(2.64,11.85,;1.42,11.11,;.71,12.34,;,11.11,;1.42,9.7,;,9.7,;.71,8.47,;5.35,7.43,;8.19,7.43,;9.6,7.43,;2.51,7.43,;1.09,7.43,;5.35,10.27,;6.77,10.27,;7.8,6.01,;9.22,6.01,;5.35,3.46,;6.57,2.75,;6.57,1.21,;7.91,.43,;9.24,1.21,;9.24,2.75,;7....
C24H33F5MnO4P
null
null
tricyclohexyl[tetrakis(hydroxymethyl)(1,1,2,2,2-pentafluoroethylidene)manganio]-λ⁵-phosphanyl
null
null
null
InChI=1S/C23H25Cl2NO4/c1-4-5-6-13-30-20-10-7-16(14-21(20)29-3)11-12-26-22(27)23(2,28)17-8-9-18(24)19(25)15-17/h7-10,14-15,28H,4,11-13H2,1-3H3,(H,26,27)
AMRYUVKHYJAUOU-UHFFFAOYSA-N
CCC#CCOC1=C(OC)C=C(CCNC(=O)C(C)(O)C2=CC(Cl)=C(Cl)C=C2)C=C1
C23H25Cl2NO4
null
null
2-(3,4-dichlorophenyl)-2-hydroxy-N-{2-[3-methoxy-4-(pent-2-yn-1-yloxy)phenyl]ethyl}propanamide
null
null
null
InChI=1S/C20H26O3Si/c1-20(2,3)24(16-10-6-4-7-11-16,17-12-8-5-9-13-17)22-15-19-18(14-21)23-19/h4-13,18-19,21H,14-15H2,1-3H3
AMSACQIRJIGRBF-UHFFFAOYSA-N
CC(C)(C)[Si](OCC1OC1CO)(C1=CC=CC=C1)C1=CC=CC=C1
C20H26O3Si
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC3C(O3)CO
[3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methanol
(3-{[(tert-butyldiphenylsilyl)oxy]methyl}oxiran-2-yl)methanol
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003200","CHEMONTID:0004140","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003196","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"jp":1}
null
InChI=1S/C27H20ClF4N3/c1-4-13-35-26(24-22(28)14-16(2)15-23(24)29)33-17(3)25(34-35)20-7-5-18(6-8-20)19-9-11-21(12-10-19)27(30,31)32/h1,5-12,14-15,17H,13H2,2-3H3
AMSHCERGSPUQHQ-UHFFFAOYSA-N
CC1N=C(N(CC#C)N=C1C1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C1=C(Cl)C=C(C)C=C1F
C27H20ClF4N3
CC1N=C(N(CC#C)N=C1C1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C1=C(Cl)C=C(C)C=C1F
null
3-(2-chloro-6-fluoro-4-methylphenyl)-5-methyl-2-(prop-2-yn-1-yl)-6-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-2,5-dihydro-1,2,4-triazine
null
null
null
InChI=1S/C11H18O4/c1-10(2)4-3-5-11(7-10,9(14)15)6-8(12)13/h3-7H2,1-2H3,(H,12,13)(H,14,15)
AMSHIDMOLMBWMZ-UHFFFAOYSA-N
CC1(C)CCCC(CC(O)=O)(C1)C(O)=O
C11H18O4
CC1(CCCC(C1)(CC(=O)O)C(=O)O)C
1-(carboxymethyl)-3,3-dimethylcyclohexane-1-carboxylic acid
1-(carboxymethyl)-3,3-dimethylcyclohexane-1-carboxylic acid
null
null
null
InChI=1S/C23H20F3N5O3S/c1-27-22-15(24)7-5-8-18(22)31-19(12-28-30-31)23(32)29-21-16(25)10-13(11-17(21)26)14-6-3-4-9-20(14)35(2,33)34/h3-11,19,27H,12H2,1-2H3,(H,29,32)
AMSIBSVJQAITNF-UHFFFAOYSA-N
CNC1=C(C=CC=C1F)N1N=NCC1C(=O)NC1=C(F)C=C(C=C1F)C1=C(C=CC=C1)[S](C)(=O)=O
C23H20F3N5O3S
null
null
N-{3,5-difluoro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-1-[3-fluoro-2-(methylamino)phenyl]-4,5-dihydro-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C23H22FN3OS/c1-16-14-23(15-25,8-10-28-16)18-11-19(24)13-21(12-18)29-20-5-3-17(4-6-20)22-7-9-26-27(22)2/h3-7,9,11-13,16H,8,10,14H2,1-2H3/t16-,23-/m0/s1
AMSLTOZNISTNOU-HJPURHCSSA-N
C[C@H]1C[C@@](CCO1)(C#N)C2=CC(=CC(=C2)SC3=CC=C(C=C3)C4=CC=NN4C)F
C23H22FN3OS
CC1CC(CCO1)(C#N)C2=CC(=CC(=C2)SC3=CC=C(C=C3)C4=CC=NN4C)F
(2S,4R)-4-[3-fluoro-5-[4-(2-methylpyrazol-3-yl)phenyl]sulfanylphenyl]-2-methyloxane-4-carbonitrile
(2S,4R)-4-(3-fluoro-5-{[4-(1-methyl-1H-pyrazol-5-yl)phenyl]sulfanyl}phenyl)-2-methyloxane-4-carbonitrile
{"alternativeParents":["CHEMONTID:0003864","CHEMONTID:0002359","CHEMONTID:0001100","CHEMONTID:0002012","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","...
{"ca":1,"cn":1,"cr":1,"ea":1,"ep":1,"jp":2,"tw":1,"us":1,"wo":1}
null
InChI=1S/C14H21BrN4O2/c1-14(2,3)21-13(20)18-11-5-4-6-19(9-11)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3,(H,18,20)/t11-/m1/s1
AMSPVRALINVKAB-LLVKDONJSA-N
CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)C1=NC=C(Br)C=N1
C14H21BrN4O2
CC(C)(C)OC(=O)NC1CCCN(C1)C1=NC=C(Br)C=N1
tert-butyl N-[(3R)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]carbamate
tert-butyl N-[(3R)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]carbamate
null
null
null
InChI=1S/C9H7FN2OS/c1-5(13)6-2-8(12)7(10)3-9(6)14-4-11/h2-3H,12H2,1H3
AMSQDPBABYOYNA-UHFFFAOYSA-N
CC(=O)C1=CC(=C(C=C1SC#N)F)N
C9H7FN2OS
CC(=O)C1=CC(=C(C=C1SC#N)F)N
(2-acetyl-4-amino-5-fluorophenyl) thiocyanate
[(2-acetyl-4-amino-5-fluorophenyl)sulfanyl]formonitrile
null
{"jp":1,"wo":1,"cn":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C15H12FN/c1-10-2-7-14-12(8-10)9-15(17-14)11-3-5-13(16)6-4-11/h2-9,17H,1H3
AMSSUBJBWKGNOX-UHFFFAOYSA-N
CC1=CC=C2NC(=CC2=C1)C1=CC=C(F)C=C1
C15H12FN
CC1=CC2=C(C=C1)NC(=C2)C3=CC=C(C=C3)F
2-(4-fluorophenyl)-5-methyl-1H-indole
2-(4-fluorophenyl)-5-methyl-1H-indole
{"alternativeparents":["CHEMONTID:0002334","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"class":"CHEMONTID:0000211","directparent":"CHEMONTID:0003214","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C18H17F2IN2O6S/c1-4-23-17(24)14(15(16(21)22-23)29-30(3,25)26)13-9(2)8-27-12-7-10(28-18(19)20)5-6-11(12)13/h5-7,18H,4,8H2,1-3H3
AMSVNZVEANMCOB-UHFFFAOYSA-N
CCN1N=C(I)C(O[S](C)(=O)=O)=C(C1=O)C1=C(C)COC2=CC(OC(F)F)=CC=C12
C18H17F2IN2O6S
null
null
5-[7-(difluoromethoxy)-3-methyl-2H-chromen-4-yl]-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C20H24F5N3O4/c21-6-5-18(30)27-10-14(7-15(29)11-27)28(13-2-3-13)19(31)26-9-12-1-4-16(8-17(12)22)32-20(23,24)25/h1,4,8,13-15,29H,2-3,5-7,9-11H2,(H,26,31)/t14-,15+/m1/s1
AMSVTFSLNNSHME-CABCVRRESA-N
C1CC1N([C@@H]2C[C@@H](CN(C2)C(=O)CCF)O)C(=O)NCC3=C(C=C(C=C3)OC(F)(F)F)F
C20H24F5N3O4
C1CC1N(C2CC(CN(C2)C(=O)CCF)O)C(=O)NCC3=C(C=C(C=C3)OC(F)(F)F)F
1-cyclopropyl-1-[(3R,5S)-1-(3-fluoropropanoyl)-5-hydroxypiperidin-3-yl]-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
3-cyclopropyl-1-{[2-fluoro-4-(trifluoromethoxy)phenyl]methyl}-3-[(3R,5S)-1-(3-fluoropropanoyl)-5-hydroxypiperidin-3-yl]urea
null
null
null
InChI=1S/C32H41FN4O2/c1-22-20-32(16-17-36(22)21-24-8-6-13-29(18-24)39-23(2)25-14-15-25)30(34-27-10-4-3-5-11-27)35-31(38)37(32)28-12-7-9-26(33)19-28/h6-9,12-13,18-19,22-23,25,27H,3-5,10-11,14-17,20-21H2,1-2H3,(H,34,35,38)/t22-,23?,32+/m0/s1
AMSZDSDDTJDVFM-YKUWWXCUSA-N
C[C@H]1C[C@]2(CCN1CC3=CC(=CC=C3)OC(C)C4CC4)C(=NC5CCCCC5)NC(=O)N2C6=CC(=CC=C6)F
C32H41FN4O2
CC1CC2(CCN1CC3=CC(=CC=C3)OC(C)C4CC4)C(=NC5CCCCC5)NC(=O)N2C6=CC(=CC=C6)F
(5R,7S)-4-cyclohexylimino-8-[[3-(1-cyclopropylethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one
(5R,7S)-4-(cyclohexylamino)-8-{[3-(1-cyclopropylethoxy)phenyl]methyl}-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000130","CHEMONTID:0002673","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000079","CHEMONTID:0002239","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:000...
{"wo":2,"ep":1,"ca":1,"us":2}
null
InChI=1S/C48H29NO2S/c1-2-11-30(12-3-1)35-16-8-17-37-38-18-9-19-41(48(38)51-47(35)37)49(33-27-28-43-40(29-33)36-13-4-6-20-42(36)50-43)32-25-23-31(24-26-32)34-15-10-22-45-46(34)39-14-5-7-21-44(39)52-45/h1-29H
AMTBQRUEOAMDKA-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=C2C(SC3=CC=CC=C23)=CC=C1)C1=C2OC3=C(C=CC=C3C2=CC=C1)C1=CC=CC=C1
C48H29NO2S
C1=CC=C(C=C1)C2=CC=CC3=C2OC4=C3C=CC=C4N(C5=CC=C(C=C5)C6=C7C8=CC=CC=C8SC7=CC=C6)C9=CC1=C(C=C9)OC2=CC=CC=C21
N-dibenzofuran-2-yl-N-(4-dibenzothiophen-1-ylphenyl)-6-phenyldibenzofuran-4-amine
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-10-phenyl-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C28H36Cl2N2O2/c1-27-12-10-22-20(7-9-24-28(22,2)13-11-26(34)32(24)3)21(27)8-5-18(27)14-25(33)31-16-17-4-6-19(29)15-23(17)30/h4,6,11,13,15,18,20-22,24H,5,7-10,12,14,16H2,1-3H3,(H,31,33)/t18-,20+,21+,22+,24-,27-,28-/m1/s1
AMTDVMIVYMZJFG-LHBBWFMYSA-N
[H][C@@]12CC[C@H](CC(=O)NCC3=C(Cl)C=C(Cl)C=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])N(C)C(=O)C=C[C@]12C
C28H36Cl2N2O2
[H]C12CCC(CC(=O)NCC3=C(Cl)C=C(Cl)C=C3)C1(C)CCC1([H])C2([H])CCC2([H])N(C)C(=O)C=CC12C
2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
2-[(4aR,4bS,6aR,7R,9aS,9bS,11aR)-1,4a,6a-trimethyl-2-oxo-1H,2H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinolin-7-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
null
{"ca":1,"us":2,"wo":1}
null
InChI=1S/C28H47N9O9/c1-13(2)7-18(29)25(43)37-23(16(6)38)28(46)36-22(14(3)4)27(45)34-15(5)24(42)31-10-20(39)35-19(8-17-9-30-12-33-17)26(44)32-11-21(40)41/h9,12-16,18-19,22-23,38H,7-8,10-11,29H2,1-6H3,(H,30,33)(H,31,42)(H,32,44)(H,34,45)(H,35,39)(H,36,46)(H,37,43)(H,40,41)/t15-,16+,18-,19-,22-,23-/m0/s1
AMTGYIKOQZXJJD-XRDAPDMTSA-N
CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(O)=O
C28H47N9O9
null
null
2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-3-methylbutanamido]propanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]acetic acid
null
null
null
InChI=1S/C20H21N7O5/c1-4-31-17-10-19(30-3)21-11-15(17)26-9-8-18(23-26)32-12-13-14(6-5-7-16(13)29-2)27-20(28)22-24-25-27/h5-11H,4,12H2,1-3H3,(H,22,25,28)
AMTIMLHREUYLHG-UHFFFAOYSA-N
CCOC1=CC(OC)=NC=C1N1C=CC(OCC2=C(C=CC=C2OC)N2N=NNC2=O)=N1
C20H21N7O5
null
null
1-[2-({[1-(4-ethoxy-6-methoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-methoxyphenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H17ClN6O2/c1-3-5-14-6-4-7-18(28-21(29)27(2)25-26-28)17(14)13-30-16-10-8-15(9-11-16)20-23-12-19(22)24-20/h4,6-12H,13H2,1-2H3,(H,23,24)
AMTJBLJFKQYWNH-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=C1)C1=NC(Cl)=CN1
C21H17ClN6O2
null
null
1-(2-{[4-(4-chloro-1H-imidazol-2-yl)phenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H26ClFN6O2S/c1-6-15-9-8-10-18(32-24(33)30(4)28-29-32)17(15)13-35-21-11-16(7-2)19(12-20(21)34-5)31-23(26)22(25)14(3)27-31/h8-12H,6-7,13H2,1-5H3
AMTPDWXDQYCOOB-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(CC)=C(C=C1OC)N1N=C(C)C(Cl)=C1F
C24H26ClFN6O2S
null
null
1-[2-({[4-(4-chloro-5-fluoro-3-methyl-1H-pyrazol-1-yl)-5-ethyl-2-methoxyphenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H13F2N3O/c1-11-8-13(6-7-14(11)19)23-16(9-17(24)22(23)2)18-12(10-21)4-3-5-15(18)20/h3-9H,1-2H3
AMUCPENWUVFHPO-UHFFFAOYSA-N
CN1N(C(=CC1=O)C1=C(C=CC=C1F)C#N)C1=CC(C)=C(F)C=C1
C18H13F2N3O
null
null
3-fluoro-2-[2-(4-fluoro-3-methylphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]benzonitrile
null
null
null
InChI=1S/C13H5F6N3O2S/c14-12(15,16)5-1-2-6(7(3-5)13(17,18)19)10-20-4-8(25-10)9-21-11(23)24-22-9/h1-4H,(H,21,22,23)
AMUFQLUHQQDMKU-UHFFFAOYSA-N
FC(F)(F)C1=CC(=C(C=C1)C1=NC=C(S1)C1=NOC(=O)N1)C(F)(F)F
C13H5F6N3O2S
null
null
3-{2-[2,4-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}-4,5-dihydro-1,2,4-oxadiazol-5-one
null
null
null
InChI=1S/C9H13NO2S/c1-12-9-5-3-8(4-6-9)7-13(2,10)11/h3-6,10H,7H2,1-2H3
AMUHKEKAXBUEFI-UHFFFAOYSA-N
COC1=CC=C(C=C1)CS(=N)(=O)C
C9H13NO2S
COC1=CC=C(C=C1)CS(=N)(=O)C
imino-[(4-methoxyphenyl)methyl]-methyl-oxo-lambda6-sulfane
imino[(4-methoxyphenyl)methyl]methyl-�����-sulfanone
null
null
null
InChI=1S/C28H38F2N4O4/c1-28(13-14-28)33-25-9-6-8-21(31-25)7-4-5-15-34(17-18-37-2)16-12-24(27(36)38-3)32-26(35)22-11-10-20(29)19-23(22)30/h6,8-11,19,24H,4-5,7,12-18H2,1-3H3,(H,31,33)(H,32,35)/t24-/m0/s1
AMUIUFPVZKXKKQ-DEOSSOPVSA-N
COCCN(CCCCC1=NC(NC2(C)CC2)=CC=C1)CC[C@H](NC(=O)C1=C(F)C=C(F)C=C1)C(=O)OC
C28H38F2N4O4
COCCN(CCCCC1=NC(NC2(C)CC2)=CC=C1)CCC(NC(=O)C1=C(F)C=C(F)C=C1)C(=O)OC
null
methyl (2S)-2-[(2,4-difluorophenyl)formamido]-4-[(2-methoxyethyl)(4-{6-[(1-methylcyclopropyl)amino]pyridin-2-yl}butyl)amino]butanoate
null
null
null
InChI=1S/C16H19N7O4S/c1-11-6-5-7-13(22-16(24)21(2)19-20-22)12(11)10-26-15(25-3)18-27-23-14(28-4)8-9-17-23/h5-9H,10H2,1-4H3
AMUULAJYZWOQPE-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NON1N=CC=C1SC
C16H19N7O4S
null
null
1-(2-{[methoxy({[5-(methylsulfanyl)-1H-pyrazol-1-yl]oxy}imino)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H15F6N9OS/c1-10-5-4-6-13(34-17(35)33(3)30-31-34)12(10)9-36-16(19(23,24)25)29-28-15(18(20,21)22)11-8-27-32(2)14(11)7-26/h4-6,8H,9H2,1-3H3
AMUUQWUTASTLRD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(=NN=C(C2=C(C#N)N(C)N=C2)C(F)(F)F)C(F)(F)F)C(C)=CC=C1
C19H15F6N9OS
null
null
1-methyl-4-(2,2,2-trifluoro-1-{2-[2,2,2-trifluoro-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)-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C34H33N3O5/c1-36(23-12-24-37-29-19-10-8-13-25(29)21-22-26-14-9-11-20-30(26)37)34(40)42-33(31(38)35-28-17-6-3-7-18-28)41-32(39)27-15-4-2-5-16-27/h2-11,13-20,33H,12,21-24H2,1H3,(H,35,38)
AMUWUGXWCVQANW-UHFFFAOYSA-N
CN(CCCN1C2=CC=CC=C2CCC2=CC=CC=C12)C(=O)OC(OC(=O)C1=CC=CC=C1)C(=O)NC1=CC=CC=C1
C34H33N3O5
null
null
{[(3-{2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)carbamoyl]oxy}(phenylcarbamoyl)methyl benzoate
null
null
null
InChI=1S/C20H19ClFN7O2S/c1-4-32-19-23-12(2)24-28(19)13-8-9-18(16(22)10-13)31-11-14-15(21)6-5-7-17(14)29-20(30)27(3)25-26-29/h5-10H,4,11H2,1-3H3
AMVACPOXSSLOQQ-UHFFFAOYSA-N
CCSC1=NC(C)=NN1C1=CC(F)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C20H19ClFN7O2S
null
null
1-[3-chloro-2-({4-[5-(ethylsulfanyl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-fluorophenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null