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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C22H15Br2N3O6/c1-3-26-21(28)18(19(20(24)25-26)33-22(29)32-2)17-13-5-4-6-16(23)15(13)9-11-7-8-12(27(30)31)10-14(11)17/h4-10H,3H2,1-2H3
AJHFMGHHPGOABP-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC)=C(C1=O)C1=C2C=CC=C(Br)C2=CC2=C1C=C(C=C2)[N](=O)=O
C22H15Br2N3O6
null
null
3-bromo-5-(5-bromo-2-nitroanthracen-9-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C31H25ClN2O4/c1-16(2)20-10-9-19(12-22(20)29(36)37)24-15-31(24)23-13-21(25(32)14-26(23)34-30(31)38)17-5-7-18(8-6-17)28-27(35)4-3-11-33-28/h3-14,16,24,35H,15H2,1-2H3,(H,34,38)(H,36,37)
AJHHAOYCGNXAMB-UHFFFAOYSA-N
CC(C)C1=C(C=C(C=C1)C2CC23C4=C(C=C(C(=C4)C5=CC=C(C=C5)C6=C(C=CC=N6)O)Cl)NC3=O)C(=O)O
C31H25ClN2O4
CC(C)C1=C(C=C(C=C1)C2CC23C4=C(C=C(C(=C4)C5=CC=C(C=C5)C6=C(C=CC=N6)O)Cl)NC3=O)C(=O)O
5-[6-chloro-5-[4-(3-hydroxypyridin-2-yl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-propan-2-ylbenzoic acid
5-{6'-chloro-5'-[4-(3-hydroxypyridin-2-yl)phenyl]-2'-oxo-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-3-yl}-2-(propan-2-yl)benzoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0000051","CHEMONTID:0001564","CHEMONTID:0002811","CHEMONTID:0001146","CHEMONTID:0002565","CHEMONTID:0000355","CHEMONTID:0000321","CHEMONTID:0004151","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C22H21BrF3N5O2S/c1-12(15-9-13(34-3)10-16-14(15)7-8-19(16)23)27-33-11-17-18(22(24,25)26)5-4-6-20(17)31-21(32)30(2)28-29-31/h4-6,9-10,19H,7-8,11H2,1-3H3
AJICUYGGJASJAO-UHFFFAOYSA-N
CSC1=CC(C(C)=NOCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=C2CCC(Br)C2=C1
C22H21BrF3N5O2S
null
null
1-(2-{[({1-[1-bromo-6-(methylsulfanyl)-2,3-dihydro-1H-inden-4-yl]ethylidene}amino)oxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H10ClF3N4O3S/c1-28-15-13(21-12-5-3-9(17)7-23(12)15)22-14(25)8-2-4-11(24(26)27)10(6-8)16(18,19)20/h2-7H,1H3,(H,22,25)
AJIDYAJMCLIVLB-UHFFFAOYSA-N
CSC1=C(NC(=O)C2=CC(=C(C=C2)[N](=O)=O)C(F)(F)F)N=C2C=CC(Cl)=CN12
C16H10ClF3N4O3S
null
null
N-[6-chloro-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-4-nitro-3-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C21H18IN5O3/c1-26-21(28)27(25-24-26)18-8-5-7-17(22)16(18)13-30-20-12-14(10-11-23-20)15-6-3-4-9-19(15)29-2/h3-12H,13H2,1-2H3
AJIFAFIKRKHADT-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=CC=NC(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)=C1
C21H18IN5O3
null
null
1-[3-iodo-2-({[4-(2-methoxyphenyl)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H16Cl2N4O2.ClH/c1-23-12-6-3-5-11(15(12)18)9-24-13-7-2-4-10(14(13)17)8-21-22-16(19)20;/h2-8H,9H2,1H3,(H4,19,20,22);1H/b21-8+;
AJIGOCXXXQYSAH-LQGGPMKRSA-N
COC1=CC=CC(=C1Cl)COC2=CC=CC(=C2Cl)/C=N/N=C(N)N.Cl
C16H17Cl3N4O2
COC1=CC=CC(=C1Cl)COC2=CC=CC(=C2Cl)C=NN=C(N)N.Cl
2-[(E)-[2-chloro-3-[(2-chloro-3-methoxyphenyl)methoxy]phenyl]methylideneamino]guanidine;hydrochloride
N-[(E)-({2-chloro-3-[(2-chloro-3-methoxyphenyl)methoxy]phenyl}methylidene)amino]guanidine hydrochloride
null
{"wo":1}
null
InChI=1S/C23H23Cl2F2NS2/c1-14-10-15(2)12-17(11-14)30-22(28-16-6-7-20(26)19(25)13-16)8-9-29-23-18(24)4-3-5-21(23)27/h3-9,13-15,17H,10-12H2,1-2H3/b9-8+,28-22?
AJIHMAGKKCZFEI-BLHHKACPSA-N
CC1CC(C)CC(C1)SC(\C=C\SC1=C(Cl)C=CC=C1F)=NC1=CC(Cl)=C(F)C=C1
C23H23Cl2F2NS2
null
null
(2E)-N-(3-chloro-4-fluorophenyl)-3-[(2-chloro-6-fluorophenyl)sulfanyl]-1-[(3,5-dimethylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C26H22N4O4S/c1-16(2)21-11-3-4-12-22(21)23-15-24-29-26(28-23)30-35(32,33)20-10-6-8-18(14-20)27-25(31)17-7-5-9-19(13-17)34-24/h3-16H,1-2H3,(H,27,31)(H,28,29,30)
AJIKLQVKGVCYIH-UHFFFAOYSA-N
CC(C)C1=CC=CC=C1C2=CC3=NC(=N2)NS(=O)(=O)C4=CC=CC(=C4)NC(=O)C5=CC(=CC=C5)O3
C26H22N4O4S
CC(C)C1=CC=CC=C1C2=CC3=NC(=N2)NS(=O)(=O)C4=CC=CC(=C4)NC(=O)C5=CC(=CC=C5)O3
9,9-dioxo-5-(2-propan-2-ylphenyl)-2-oxa-9lambda6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one
(7E)-5-[2-(propan-2-yl)phenyl]-2-oxa-9λ⁶-thia-6,8,15,23-tetraazatetracyclo[15.3.1.1³,⁷.1¹⁰,¹⁴]tricosa-1(20),3,5,7,10(22),11,13,17(21),18-nonaene-9,9,16-trione
null
null
null
InChI=1S/C22H24FN3O3/c23-16-5-1-14(2-6-16)11-19-17(15-3-4-15)7-8-18(25-19)21(28)26-22(12-20(24)27)9-10-29-13-22/h1-2,5-8,15H,3-4,9-13H2,(H2,24,27)(H,26,28)
AJIKZDYWFXRZEW-UHFFFAOYSA-N
C1CC1C2=C(N=C(C=C2)C(=O)NC3(CCOC3)CC(=O)N)CC4=CC=C(C=C4)F
C22H24FN3O3
C1CC1C2=C(N=C(C=C2)C(=O)NC3(CCOC3)CC(=O)N)CC4=CC=C(C=C4)F
N-[3-(2-amino-2-oxoethyl)oxolan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
N-[3-(carbamoylmethyl)oxolan-3-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0001326","CHEMONTID:0004817","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0001...
{"jp":1,"cn":1,"ep":1,"us":1}
null
InChI=1S/C18H10Cl2F3N3/c19-13-4-1-10(7-14(13)20)24-18-6-3-12(9-17(18)23)26-25-11-2-5-15(21)16(22)8-11/h1-9,24H
AJIMCSSAWQRRKX-UHFFFAOYSA-N
FC1=C(F)C=C(C=C1)N=NC1=CC(F)=C(NC2=CC(Cl)=C(Cl)C=C2)C=C1
C18H10Cl2F3N3
null
null
N-(3,4-dichlorophenyl)-4-[2-(3,4-difluorophenyl)diazen-1-yl]-2-fluoroaniline
null
null
null
InChI=1S/C22H17BrCl2N4O4/c1-4-12-6-5-7-17(29-22(30)28(2)26-27-29)14(12)11-32-19-9-15(24)13(8-16(19)25)18-10-20(31-3)21(23)33-18/h4-10H,1,11H2,2-3H3
AJIMRJKYVDSDNL-UHFFFAOYSA-N
COC1=C(Br)OC(=C1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1Cl
C22H17BrCl2N4O4
null
null
1-(2-{[4-(5-bromo-4-methoxyfuran-2-yl)-2,5-dichlorophenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C38H54BNO8/c1-28-22-31(45-27-42-9)24-34(39-47-37(5,6)38(7,8)48-39)33(28)18-14-11-15-21-43-32-23-30(44-26-29-16-12-10-13-17-29)19-20-40(25-32)35(41)46-36(2,3)4/h10,12-13,16-17,22,24,30,32H,11,15,19-21,23,25-27H2,1-9H3/t30-,32-/m0/s1
AJIQKXJTXNNUPW-SOLQCCPQSA-N
COCOC1=CC(B2OC(C)(C)C(C)(C)O2)=C(C#CCCCO[C@H]2C[C@H](CCN(C2)C(=O)OC(C)(C)C)OCC2=CC=CC=C2)C(C)=C1
C38H54BNO8
COCOC1=CC(B2OC(C)(C)C(C)(C)O2)=C(C#CCCCOC2CC(CCN(C2)C(=O)OC(C)(C)C)OCC2=CC=CC=C2)C(C)=C1
null
tert-butyl (3S,5S)-5-(benzyloxy)-3-({5-[4-(methoxymethoxy)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-yn-1-yl}oxy)azepane-1-carboxylate
null
null
null
InChI=1S/C7H10N2O4/c10-8(11)7(9(12)13)4-5-1-2-6(7)3-5/h5-6H,1-4H2
AJIULQVZCKPCMM-UHFFFAOYSA-N
O=[N](=O)C1(CC2CCC1C2)[N](=O)=O
C7H10N2O4
O=N(=O)C1(CC2CCC1C2)N(=O)=O
null
2,2-dinitrobicyclo[2.2.1]heptane
{"alternativeParents":["CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001564","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass"...
null
null
InChI=1S/C19H17Cl2FIN5O/c1-10-16(18(22)26(2)24-10)19(29)27(11-3-4-11)9-12-13(20)5-6-14(17(12)21)28-8-7-15(23)25-28/h5-8,11H,3-4,9H2,1-2H3
AJIYZMZBOJADPZ-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)N(CC2=C(Cl)C(=CC=C2Cl)N2C=CC(I)=N2)C2CC2)=C1F
C19H17Cl2FIN5O
null
null
N-cyclopropyl-N-{[2,6-dichloro-3-(3-iodo-1H-pyrazol-1-yl)phenyl]methyl}-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C13H9F5O/c14-8-7(3-6-13(19)4-1-2-5-13)9(15)11(17)12(18)10(8)16/h19H,1-2,4-5H2
AJJDERCEFRFWDE-UHFFFAOYSA-N
C1CCC(C1)(C#CC2=C(C(=C(C(=C2F)F)F)F)F)O
C13H9F5O
C1CCC(C1)(C#CC2=C(C(=C(C(=C2F)F)F)F)F)O
1-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]cyclopentan-1-ol
1-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]cyclopentan-1-ol
{"alternativeParents":["CHEMONTID:0001373","CHEMONTID:0002938","CHEMONTID:0001031","CHEMONTID:0001670","CHEMONTID:0001292","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001100","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":...
null
null
InChI=1S/C11H8Br4OS/c1-17(14,15)9-5-3-6-7(11(9)13)2-4-8(16)10(6)12/h2-5,16H,1H3
AJJLNLHGHIHFJF-UHFFFAOYSA-N
C[S](Br)(Br)C1=C(Br)C2=C(C=C1)C(Br)=C(O)C=C2
C11H8Br4OS
null
null
1,5-dibromo-6-[dibromo(methyl)-λ⁴-sulfanyl]naphthalen-2-ol
null
null
null
InChI=1S/C64H42N2O/c1-3-16-46(17-4-1)55-40-41-60(63-57-26-10-12-31-61(57)67-64(55)63)65(50-38-36-44(37-39-50)43-32-34-47(35-33-43)53-27-14-19-45-18-7-8-24-52(45)53)51-23-13-20-48(42-51)54-28-15-30-59-62(54)56-25-9-11-29-58(56)66(59)49-21-5-2-6-22-49/h1-42H
AJJNHXPPXDCQQZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C3C(=C(C=C2)N(C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=CC7=CC=CC=C76)C8=CC=CC(=C8)C9=C1C2=CC=CC=C2N(C1=CC=C9)C1=CC=CC=C1)C1=CC=CC=C1O3
C64H42N2O
C1=CC=C(C=C1)C2=C3C(=C(C=C2)N(C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=CC7=CC=CC=C76)C8=CC=CC(=C8)C9=C1C2=CC=CC=C2N(C1=CC=C9)C1=CC=CC=C1)C1=CC=CC=C1O3
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]dibenzofuran-1-amine
N-[4'-(naphthalen-1-yl)-[1,1'-biphenyl]-4-yl]-6-phenyl-N-[3-(9-phenyl-9H-carbazol-4-yl)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-amine
null
null
null
InChI=1S/C46H84N14O16S/c1-24(2)36(60-42(71)30(16-20-77-4)54-38(67)26(50)14-15-35(64)65)45(74)56-29(13-7-10-19-49)39(68)55-28(12-6-9-18-48)40(69)57-31(21-34(51)63)43(72)58-32(22-61)44(73)52-25(3)37(66)53-27(11-5-8-17-47)41(70)59-33(23-62)46(75)76/h24-33,36,61-62H,5-23,47-50H2,1-4H3,(H2,51,63)(H,52,73)(H,53,66)(H,54,67)(...
AJJNIBBKFHUTHM-YMHSRGEOSA-N
CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
C46H84N14O16S
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)p...
null
null
null
InChI=1S/C24H15F7N4O2S/c1-4-13-6-5-7-18(35-22(36)34(3)32-33-35)15(13)11-37-19-8-12(2)14(9-16(19)23(26,27)28)20-10-17(25)21(38-20)24(29,30)31/h1,5-10H,11H2,2-3H3
AJJUMFKVKRTQSN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CC(F)=C(S3)C(F)(F)F)C(C)=C2)C(F)(F)F)C(=CC=C1)C#C
C24H15F7N4O2S
null
null
1-[3-ethynyl-2-({4-[4-fluoro-5-(trifluoromethyl)thiophen-2-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C127H202N40O42/c1-9-63(5)100(166-114(197)75(30-18-21-43-130)151-111(194)77(33-37-91(132)173)148-103(186)65(7)146-107(190)78(34-38-96(178)179)153-115(198)82(47-67-24-12-11-13-25-67)161-123(206)101(64(6)10-2)167-119(202)86(51-99(184)185)160-118(201)85(50-92(133)174)157-104(187)71(131)46-62(3)4)122(205)155-80(36-...
AJKAYBCKDBQZAQ-DZUCJXPOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(...
C127H202N40O42
null
null
(4S)-4-{[(1S)-1-({[({[(1S)-1-[({[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2...
null
null
null
InChI=1S/C25H30O4/c1-15-17-11-12-24(2,3)21(17)20-18(15)13-25(22(26)28-4,23(27)29-5)14-19(20)16-9-7-6-8-10-16/h6-10,17,21H,11-14H2,1-5H3/t17-,21-/m0/s1
AJKFDYRDJAEYPH-LOZPKSJASA-N
[H][C@@]12CCC(C)(C)[C@]1([H])C1=C(CC(CC1=C2C)(C(=O)OC)C(=O)OC)C1=CC=CC=C1
C25H30O4
null
null
6,6-dimethyl (3aR,8aR)-3,3,8-trimethyl-4-phenyl-1H,2H,3H,3aH,5H,6H,7H,8aH-cyclopenta[a]indene-6,6-dicarboxylate
null
null
null
InChI=1S/C25H28FN3O4S/c1-15-7-8-17(11-21(15)26)22-27-14-20(24(32)33-19-6-4-5-18(30)12-19)23(31)29(22)10-9-25(3)28-13-16(2)34-25/h7-8,11-12,14,16,28H,4-6,9-10,13H2,1-3H3
AJKFMXGQXMFWJX-UHFFFAOYSA-N
CC1CNC(C)(CCN2C(=O)C(=CN=C2C2=CC(F)=C(C)C=C2)C(=O)OC2=CC(=O)CCC2)S1
C25H28FN3O4S
null
null
3-oxocyclohex-1-en-1-yl 1-[2-(2,5-dimethyl-1,3-thiazolidin-2-yl)ethyl]-2-(3-fluoro-4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C17H18N4O6S.C16H12F4N4O/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12;1-10-8-15(25)24(12-4-2-11(17)3-5-12)21-13(10)9-23-7-6-14(22-23)16(18,19)20/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23);2-8H,9H2,1H3
AJKHZBCAIHKISG-UHFFFAOYSA-N
CC1=CC(=O)N(N=C1CN1C=CC(=N1)C(F)(F)F)C1=CC=C(F)C=C1.CC1=CC(C)=NC(NC(=O)N[S](=O)(=O)C2=C(C=CC=C2)C(=O)OC2COC2)=N1
C33H30F4N8O7S
null
null
2-(4-fluorophenyl)-5-methyl-6-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydropyridazin-3-one; oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate
null
null
null
InChI=1S/C21H20F2N2O2/c1-21(7-8-21)13-27-20(26)11-17(19-10-16(23)6-9-25-19)18(12-24)14-2-4-15(22)5-3-14/h2-6,9-10,17-18H,7-8,11,13H2,1H3/t17-,18-/m1/s1
AJKJMCFAMNNTPO-QZTJIDSGSA-N
CC1(COC(=O)C[C@H]([C@H](C#N)C2=CC=C(F)C=C2)C2=CC(F)=CC=N2)CC1
C21H20F2N2O2
null
null
(1-methylcyclopropyl)methyl (3R,4S)-4-cyano-4-(4-fluorophenyl)-3-(4-fluoropyridin-2-yl)butanoate
null
null
null
InChI=1S/C39H39N3O3/c1-37(2)31-16-10-12-18-33(31)40(5)36(37)23-21-28(26-14-8-7-9-15-26)30-25-39(45-35-22-20-27(42(43)44)24-29(30)35)38(3,4)32-17-11-13-19-34(32)41(39)6/h7-24,30H,25H2,1-6H3
AJKLIBCLEVPFAF-UHFFFAOYSA-N
CN1C2=CC=CC=C2C(C)(C)C1=CC=C(C1CC2(OC3=CC=C(C=C13)[N](=O)=O)N(C)C1=CC=CC=C1C2(C)C)C1=CC=CC=C1
C39H39N3O3
null
null
1',3',3'-trimethyl-6-nitro-4-[1-phenyl-3-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1',3,3',4-tetrahydrospiro[1-benzopyran-2,2'-indole]
null
null
null
InChI=1S/C22H25F3N3O9PS/c1-28-11-14(13-9-17(23)27-18(10-13)37-21(24)25)22(20(28)30,12-36-38(31,34-2)35-3)19(29)26-15-7-5-6-8-16(15)39(4,32)33/h5-10,14,21H,11-12H2,1-4H3,(H,26,29)
AJKMQEITXSXDPP-UHFFFAOYSA-N
CO[P](=O)(OC)OCC1(C(CN(C)C1=O)C1=CC(F)=NC(OC(F)F)=C1)C(=O)NC1=C(C=CC=C1)[S](C)(=O)=O
C22H25F3N3O9PS
null
null
{4-[2-(difluoromethoxy)-6-fluoropyridin-4-yl]-3-[(2-methanesulfonylphenyl)carbamoyl]-1-methyl-2-oxopyrrolidin-3-yl}methyl dimethyl phosphate
null
null
null
InChI=1S/C24H21BrClNO4/c1-4-11-7-12(25)8-16(30-3)17(11)18-21(28)19-20(22(18)29)24(2)10-14(23(19)31-24)15-9-13(26)5-6-27-15/h5-10,19-20,23,28H,4H2,1-3H3
AJKMRSKRFBPOGU-UHFFFAOYSA-N
CCC1=C(C2=C(O)C3C4OC(C)(C=C4C4=CC(Cl)=CC=N4)C3C2=O)C(OC)=CC(Br)=C1
C24H21BrClNO4
CCC1=C(C2=C(O)C3C4OC(C)(C=C4C4=CC(Cl)=CC=N4)C3C2=O)C(OC)=CC(Br)=C1
null
4-(4-bromo-2-ethyl-6-methoxyphenyl)-8-(4-chloropyridin-2-yl)-5-hydroxy-1-methyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C14H18N2O2/c1-14(2)17-10-13(18-14)8-12(9-15)16-11-6-4-3-5-7-11/h3-7,12-13,16H,8,10H2,1-2H3/t12-,13-/m0/s1
AJKRRGPRFIJBCA-STQMWFEESA-N
CC1(C)OC[C@H](C[C@H](NC2=CC=CC=C2)C#N)O1
C14H18N2O2
CC1(C)OCC(CC(NC2=CC=CC=C2)C#N)O1
null
(2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(phenylamino)propanenitrile
null
null
null
InChI=1S/C16H21N3O4/c1-11-4-6-12(7-5-11)16(2)14(21)19(15(22)18-16)10-13(20)17-8-9-23-3/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,22)/t16-/m0/s1
AJKTWSMHGIFPEU-INIZCTEOSA-N
CC1=CC=C(C=C1)[C@]2(C(=O)N(C(=O)N2)CC(=O)NCCOC)C
C16H21N3O4
CC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CC(=O)NCCOC)C
N-(2-methoxyethyl)-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
N-(2-methoxyethyl)-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
{"alternativeParents":["CHEMONTID:0002282","CHEMONTID:0002547","CHEMONTID:0000060","CHEMONTID:0001091","CHEMONTID:0002023","CHEMONTID:0003033","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C14H20F3NO2S/c1-9(18-21(20)13(2,3)4)10-6-5-7-11(12(10)15)14(16,17)8-19/h5-7,9,18-19H,8H2,1-4H3/t9-,21+/m1/s1/i1D3
AJKVHDXNUHNIJO-BSKIKSMCSA-N
[2H]C([2H])([2H])[C@H](C1=C(C(=CC=C1)C(CO)(F)F)F)N[S@@](=O)C(C)(C)C
C14H20F3NO2S
CC(C1=C(C(=CC=C1)C(CO)(F)F)F)NS(=O)C(C)(C)C
(S)-2-methyl-N-[(1R)-2,2,2-trideuterio-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]propane-2-sulfinamide
(S)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl](2,2,2-²H₃)ethyl]-2-methylpropane-2-sulfinamide
null
null
null
InChI=1S/C43H37F3N6O6/c1-25(47-39(54)27-8-14-32-26(22-27)4-2-7-37(32)58-31-12-9-28(10-13-31)43(44,45)46)35-6-3-5-29(48-35)24-50-18-20-51(21-19-50)30-11-15-33-34(23-30)42(57)52(41(33)56)36-16-17-38(53)49-40(36)55/h2-15,22-23,25,36H,16-21,24H2,1H3,(H,47,54)(H,49,53,55)/t25-,36?/m0/s1
AJKVQGHLHSIUPU-XFCCSEHESA-N
C[C@@H](C1=CC=CC(=N1)CN2CCN(CC2)C3=CC4=C(C=C3)C(=O)N(C4=O)C5CCC(=O)NC5=O)NC(=O)C6=CC7=C(C=C6)C(=CC=C7)OC8=CC=C(C=C8)C(F)(F)F
C43H37F3N6O6
CC(C1=CC=CC(=N1)CN2CCN(CC2)C3=CC4=C(C=C3)C(=O)N(C4=O)C5CCC(=O)NC5=O)NC(=O)C6=CC7=C(C=C6)C(=CC=C7)OC8=CC=C(C=C8)C(F)(F)F
N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
N-[(1S)-1-[6-({4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]piperazin-1-yl}methyl)pyridin-2-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
null
null
null
InChI=1S/C24H26F3N3O3S/c1-5-21(34)28-23-17(8-7-9-20(23)31-6-2)14-32-19-11-10-16(12-15(19)3)18-13-22(30(4)29-18)33-24(25,26)27/h7-13H,5-6,14H2,1-4H3,(H,28,34)
AJKWEMOSSRYRBI-UHFFFAOYSA-N
CCOC1=CC=CC(COC2=C(C)C=C(C=C2)C2=NN(C)C(OC(F)(F)F)=C2)=C1NC(=S)CC
C24H26F3N3O3S
null
null
N-[2-ethoxy-6-({2-methyl-4-[1-methyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]phenoxy}methyl)phenyl]propanethioamide
null
null
null
InChI=1S/C19H22O5/c1-12-6-13(2)8-14(7-12)11-24-19(20)15-9-16(21-3)18(23-5)17(10-15)22-4/h6-10H,11H2,1-5H3
AJKXCKIBQHYHAC-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)C(=O)OCC1=CC(C)=CC(C)=C1
C19H22O5
CC1=CC(=CC(=C1)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C
(3,5-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
(3,5-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
{"alternativeParents":["CHEMONTID:0002346","CHEMONTID:0002347","CHEMONTID:0001097","CHEMONTID:0001350","CHEMONTID:0004209","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/2C28H26N3.C24H22N3.Ir/c2*1-19(2)26-14-23(22-8-6-5-7-9-22)15-27(20(3)4)28(26)24-17-30-31(18-24)25-12-10-21(16-29)11-13-25;1-14(2)16-9-12-21-18(13-16)23-17(10-11-19(25-23)15(3)4)24-26-20-7-5-6-8-22(20)27(21)24;/h2*5-12,14-15,17-20H,1-4H3;5-9,11-15H,1-4H3;/q3*-1;+3
AJKXTFHHBXVNNN-UHFFFAOYSA-N
C1=C(C(C)C)C(C2=CN3[N]([Ir+3]45([N]6=CC(=CN6C6=CC=C(C=[C-]46)C#N)C4=C(C=C(C=C4C(C)C)C4=CC=CC=C4)C(C)C)([N]4=C6N(C7=CC=CC=C47)C4=CC=C(C=C4C4=C6[C-]5=CC(=N4)C(C)C)C(C)C)[C-]4=CC(C#N)=CC=C34)=C2)=C(C=C1C1=CC=CC=C1)C(C)C
C80H74IrN9
null
null
null
null
null
null
InChI=1S/C22H20F3N3O6/c23-22(24,25)15-3-1-2-4-16(15)27-20(13-7-9-34-10-8-13)26-11-14(21(27)31)19(30)17(28(32)33)18(29)12-5-6-12/h1-4,11-13,29H,5-10H2
AJKZCXCWYPGQIX-UHFFFAOYSA-N
OC(C1CC1)=C(C(=O)C1=CN=C(C2CCOCC2)N(C1=O)C1=C(C=CC=C1)C(F)(F)F)[N](=O)=O
C22H20F3N3O6
null
null
5-(3-cyclopropyl-3-hydroxy-2-nitroprop-2-enoyl)-2-(oxan-4-yl)-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H19Cl2N3O3S/c1-3-32(29,30)31-23-14-21(27-28(23)22-6-4-5-11-26-22)18-12-16(8-7-15(18)2)17-9-10-19(24)20(25)13-17/h4-14H,3H2,1-2H3
AJLHLVKHUDALQQ-UHFFFAOYSA-N
CC[S](=O)(=O)OC1=CC(=NN1C1=CC=CC=N1)C1=CC(=CC=C1C)C1=CC(Cl)=C(Cl)C=C1
C23H19Cl2N3O3S
null
null
3-{3',4'-dichloro-4-methyl-[1,1'-biphenyl]-3-yl}-1-(pyridin-2-yl)-1H-pyrazol-5-yl ethane-1-sulfonate
null
null
null
InChI=1S/C44H40N8O8S4.Pb/c53-13-21(57)17-61-25-1-5-29-33(9-25)41-45-37(29)49-42-34-10-26(62-18-22(58)14-54)2-6-30(34)39(46-42)51-44-36-12-28(64-20-24(60)16-56)4-8-32(36)40(48-44)52-43-35-11-27(63-19-23(59)15-55)3-7-31(35)38(47-43)50-41;/h1-12,21-24,53-60H,13-20H2;/q-2;+1
AJLIGAAMIDDGKA-UHFFFAOYSA-N
OCC(O)CSC1=CC2=C3N=C4C5=CC=C(SCC(O)CO)C=C5C5=[N]4[Pb+]46[N-]7C(=N5)C5=CC=C(SCC(O)CO)C=C5C7=NC5=[N]4C(=NC([N-]36)=C2C=C1)C1=CC(SCC(O)CO)=CC=C51
C44H40N8O8PbS4
null
null
null
null
null
null
InChI=1S/C14H15N3O5S.Na/c1-16(2)11-5-3-4-10(8-11)15-13-7-6-12(17(18)19)9-14(13)23(20,21)22;/h3-9,15H,1-2H3,(H,20,21,22);
AJLKJRWRUDHKDB-UHFFFAOYSA-N
[Na].CN(C)C1=CC=CC(NC2=C(C=C(C=C2)[N](=O)=O)[S](O)(=O)=O)=C1
C14H15N3NaO5S
[Na].CN(C)C1=CC=CC(NC2=C(C=C(C=C2)N(=O)=O)S(O)(=O)=O)=C1
null
2-{[3-(dimethylamino)phenyl]amino}-5-nitrobenzene-1-sulfonic acid sodium
null
null
null
InChI=1S/C21H18FIN4O3S/c1-3-29-19-7-5-4-6-15(19)13-8-20(31-12-13)30-11-16-17(23)9-14(22)10-18(16)27-21(28)26(2)24-25-27/h4-10,12H,3,11H2,1-2H3
AJLLYZGIXIOMPB-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)C1=CSC(OCC2=C(C=C(F)C=C2I)N2N=NN(C)C2=O)=C1
C21H18FIN4O3S
null
null
1-[2-({[4-(2-ethoxyphenyl)thiophen-2-yl]oxy}methyl)-5-fluoro-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H20BrF3O4/c1-4-13-9-12(2)10-16(27)19(13)21-23(31)20-18-11-15(25(3,33-18)22(20)24(21)32)14-7-5-6-8-17(14)34-26(28,29)30/h1,5-10,15,18,20,22,32H,11H2,2-3H3
AJLMWVPPOBYHPO-UHFFFAOYSA-N
CC1=CC(C#C)=C(C2=C(O)C3C(C4CC(C5=C(OC(F)(F)F)C=CC=C5)C3(C)O4)C2=O)C(Br)=C1
C26H20BrF3O4
CC1=CC(C#C)=C(C2=C(O)C3C(C4CC(C5=C(OC(F)(F)F)C=CC=C5)C3(C)O4)C2=O)C(Br)=C1
null
4-(2-bromo-6-ethynyl-4-methylphenyl)-5-hydroxy-7-methyl-8-[2-(trifluoromethoxy)phenyl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C16H16ClIN6O6S/c1-8-19-14(22-16(20-8)28-2)21-15(25)24-31(26,27)12-10(4-3-5-11(12)17)13-23-29-7-9(6-18)30-13/h3-5,9H,6-7H2,1-2H3,(H2,19,20,21,22,24,25)
AJLMZQVCZZWATD-UHFFFAOYSA-N
COC1=NC(NC(=O)N[S](=O)(=O)C2=C(C=CC=C2Cl)C2=NOCC(CI)O2)=NC(C)=N1
C16H16ClIN6O6S
null
null
1-{2-chloro-6-[5-(iodomethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]benzenesulfonyl}-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
null
null
null
InChI=1S/C22H19ClF5N7O3/c23-21-30-20(22(26,27)28)35(33-21)10-17(36)34-8-6-12(7-9-34)19(37)29-16-5-4-13(31-32-16)11-38-18-14(24)2-1-3-15(18)25/h1-5,12H,6-11H2,(H,29,32,37)
AJLNKBSRBTUEDK-UHFFFAOYSA-N
FC1=CC=CC(F)=C1OCC1=CC=C(NC(=O)C2CCN(CC2)C(=O)CN2N=C(Cl)N=C2C(F)(F)F)N=N1
C22H19ClF5N7O3
null
null
1-{2-[3-chloro-5-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetyl}-N-{6-[(2,6-difluorophenoxy)methyl]pyridazin-3-yl}piperidine-4-carboxamide
null
null
null
InChI=1S/C15H17BO5/c1-19-14-6-11(7-15(9-14)20-2)10-21-13-5-3-4-12(8-13)16(17)18/h3-9,17-18H,10H2,1-2H3
AJLNRXRMGFVLDN-UHFFFAOYSA-N
COC1=CC(OC)=CC(COC2=CC(=CC=C2)B(O)O)=C1
C15H17BO5
COC1=CC(OC)=CC(COC2=CC(=CC=C2)B(O)O)=C1
[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]boronic acid
{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}boronic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000415","CHEMONTID:0003998","CHEMONTID:0002795","CHEMONTID:0004150"],"substituents":["Dimethoxybenzene","M-dimethoxybenzene","Anisole","Phenol ether","Phenoxy compound","Alkyl aryl ether","Boronic acid"...
{"jp":3,"wo":8,"ep":9,"ca":3,"us":12}
null
InChI=1S/C25H27FN4S/c1-18(2)23-14-20(23)6-9-22-10-11-25(31-22)24(16-30-13-12-27-17-30)28-29(3)15-19-4-7-21(26)8-5-19/h4-5,7-8,10-13,17-18,20,23H,14-16H2,1-3H3
AJLXIMXRPLLYKC-UHFFFAOYSA-N
CC(C)C1CC1C#CC1=CC=C(S1)C(CN1C=CN=C1)=NN(C)CC1=CC=C(F)C=C1
C25H27FN4S
null
null
1-(2-{2-[(4-fluorophenyl)methyl]-2-methylhydrazin-1-ylidene}-2-(5-{2-[2-(propan-2-yl)cyclopropyl]ethynyl}thiophen-2-yl)ethyl)-1H-imidazole
null
null
null
InChI=1S/C48H91N13O10S3/c1-11-29(8)38(47(70)71)61-46(69)37(28(6)7)60-42(65)33(18-22-74-10)56-45(68)36(25-72)59-41(64)31(15-12-13-19-49)55-43(66)34(23-26(2)3)58-44(67)35(24-27(4)5)57-40(63)32(16-14-20-53-48(51)52)54-39(62)30(50)17-21-73-9/h26-38,72H,11-25,49-50H2,1-10H3,(H,54,62)(H,55,66)(H,56,68)(H,57,63)(H,58,67)(H,59...
AJLXOJRJMOQXNS-YRYMBYOHSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCSC)C(C)C)C(O)=O
C48H91N13O10S3
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]-3-sulfanylpropanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C13H17NO.C6H3N3O7/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5,11,14H,6-10H2;1-2,10H
AJLYWMAJXAVWIQ-UHFFFAOYSA-N
O=C(CC1CCNCC1)C1=CC=CC=C1.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C19H20N4O8
O=C(CC1CCNCC1)C1=CC=CC=C1.OC1=C(C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O
null
1-phenyl-2-(piperidin-4-yl)ethan-1-one; 2,4,6-trinitrophenol
null
null
null
InChI=1S/C25H25NO6/c1-29-20-11-9-18(14-22(20)30-2)24(27)19(26-25(28)17-6-4-3-5-7-17)12-16-8-10-21-23(13-16)32-15-31-21/h3-11,13-14,19,24,27H,12,15H2,1-2H3,(H,26,28)
AJLZBXQLMBDQAL-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C(O)C(CC1=CC=C2OCOC2=C1)NC(=O)C1=CC=CC=C1
C25H25NO6
null
null
N-[3-(2H-1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]benzamide
null
null
null
InChI=1S/C16H7F7N4O2/c17-9-5-25-12(8-1-2-24-6-10(8)29-16(21,22)23)13(11(9)18)28-15-26-3-7(4-27-15)14(19)20/h1-6,14H
AJMALAKFRPYWTA-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC(F)=C2F)C2=CC=NC=C2OC(F)(F)F)N=C1
C16H7F7N4O2
null
null
3-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-4,5-difluoro-3'-(trifluoromethoxy)-2,4'-bipyridine
null
null
null
InChI=1S/C21H28O2/c1-13-15-8-7-9-20(2,3)17(15)10-14-11-18(21(4,5)22)19(23-6)12-16(13)14/h10-12,22H,7-9H2,1-6H3
AJMDNVLJBOOUPT-UHFFFAOYSA-N
COC1=C(C=C2C=C3C(CCCC3(C)C)=C(C)C2=C1)C(C)(C)O
C21H28O2
COC1=C(C=C2C=C3C(CCCC3(C)C)=C(C)C2=C1)C(C)(C)O
null
2-(3-methoxy-8,8,10-trimethyl-5,6,7,8-tetrahydroanthracen-2-yl)propan-2-ol
null
null
null
InChI=1S/C15H14ClN3O3/c1-19-12(9-3-2-4-10(16)7-9)11(14(21)22-19)13(20)18-15(8-17)5-6-15/h2-4,7,11-12H,5-6H2,1H3,(H,18,20)
AJMGRGSZUCIDDU-UHFFFAOYSA-N
CN1OC(=O)C(C1C1=CC(Cl)=CC=C1)C(=O)NC1(CC1)C#N
C15H14ClN3O3
null
null
3-(3-chlorophenyl)-N-(1-cyanocyclopropyl)-2-methyl-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C16H10F2N2O4/c1-2-5-23-15-11-9(12(21)13(15)22)3-4-10(18)14(11)24-16-19-6-8(17)7-20-16/h1,3-4,6-7,13,15,22H,5H2
AJMGUCXSLKHTJA-UHFFFAOYSA-N
OC1C(OCC#C)C2=C(OC3=NC=C(F)C=N3)C(F)=CC=C2C1=O
C16H10F2N2O4
OC1C(OCC#C)C2=C(OC3=NC=C(F)C=N3)C(F)=CC=C2C1=O
null
5-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-2-hydroxy-3-(prop-2-yn-1-yloxy)-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C20H22F4N8O4/c1-5-34-19(27-26-17(36-18(23)24)12-9-25-30(3)15(12)16(21)22)35-10-13-11(2)7-6-8-14(13)32-20(33)31(4)28-29-32/h6-9,16,18H,5,10H2,1-4H3
AJMJSLJXGNIOFY-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=C(C(F)F)N(C)N=C1
C20H22F4N8O4
null
null
1-(2-{[({[(difluoromethoxy)[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]methylidene]amino}imino)(ethoxy)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H16N6/c1-10(2)20-14(16-17-18-20)12-8-15-19(9-12)13-7-5-4-6-11(13)3/h4-10H,1-3H3
AJMLRPGTBYMRIG-UHFFFAOYSA-N
CC(C)N1N=NN=C1C1=CN(N=C1)C1=C(C)C=CC=C1
C14H16N6
null
null
5-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-(propan-2-yl)-1H-1,2,3,4-tetrazole
null
null
null
InChI=1S/C21H29N9OS2/c1-4-13-29-19(23-24-25-29)22-20(33-16-10-6-5-7-11-16)32-14-17-15(2)9-8-12-18(17)30-21(31)28(3)26-27-30/h8-9,12,16H,4-7,10-11,13-14H2,1-3H3
AJMLVWWMTDWVES-UHFFFAOYSA-N
CCCN1N=NN=C1N=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)SC1CCCCC1
C21H29N9OS2
null
null
1-[2-({[(cyclohexylsulfanyl)[(1-propyl-1H-1,2,3,4-tetrazol-5-yl)imino]methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H30F2N2O.ClH/c30-24-10-8-23(9-11-24)26-7-4-16-33(28-19-25(31)12-13-27(26)28)29(34)20-32-17-14-22(15-18-32)21-5-2-1-3-6-21;/h1-3,5-6,8-13,19,22,26H,4,7,14-18,20H2;1H
AJMQZLUGBGIPMO-UHFFFAOYSA-N
Cl.FC1=CC=C(C=C1)C1CCCN(C(=O)CN2CCC(CC2)C2=CC=CC=C2)C2=CC(F)=CC=C12
C29H31ClF2N2O
null
null
1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one hydrochloride
null
null
null
InChI=1S/C23H31Cl2FN2O3/c1-5-16(6-2)13-18-21(23(25)28-27-22(18)24)20-15(4)12-17(14-19(20)26)31-11-10-30-9-8-29-7-3/h12,14,16H,5-11,13H2,1-4H3
AJMRLYAEHKMCAB-UHFFFAOYSA-N
CCOCCOCCOC1=CC(C)=C(C(F)=C1)C1=C(Cl)N=NC(Cl)=C1CC(CC)CC
C23H31Cl2FN2O3
null
null
3,6-dichloro-4-{4-[2-(2-ethoxyethoxy)ethoxy]-2-fluoro-6-methylphenyl}-5-(2-ethylbutyl)pyridazine
null
null
null
InChI=1S/C15H19N3O2/c1-12-10-18(14(7-8-16)9-17-12)15(19)20-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7,9-11H2,1H3/t12-,14+/m1/s1
AJMUUZGWHVGVTI-OCCSQVGLSA-N
C[C@@H]1CN([C@H](CN1)CC#N)C(=O)OCC2=CC=CC=C2
C15H19N3O2
CC1CN(C(CN1)CC#N)C(=O)OCC2=CC=CC=C2
benzyl (2S,5R)-2-(cyanomethyl)-5-methylpiperazine-1-carboxylate
benzyl (2S,5R)-2-(cyanomethyl)-5-methylpiperazine-1-carboxylate
null
null
null
InChI=1S/C19H24BrN3S/c1-7-14(8-2)15-9-10(3)22-23-16(13(6)21-19(15)23)17-11(4)12(5)18(20)24-17/h9,14H,7-8H2,1-6H3
AJMVUUMQNHDHIN-UHFFFAOYSA-N
CCC(CC)C1=CC(C)=NN2C1=NC(C)=C2C1=C(C)C(C)=C(Br)S1
C19H24BrN3S
CCC(CC)C1=CC(=NN2C1=NC(=C2C3=C(C(=C(S3)Br)C)C)C)C
3-(5-bromo-3,4-dimethylthiophen-2-yl)-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine
3-(5-bromo-3,4-dimethylthiophen-2-yl)-2,6-dimethyl-8-(pentan-3-yl)imidazo[1,2-b]pyridazine
{"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0001029","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000074","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"ca":2,"cn":2,"ep":2,"jp":2,"us":1,"wo":1}
null
InChI=1S/C19H18Br2N2O4S/c1-4-6-23-18(24)15(16(14(5-2)22-23)27-19(25)26-3)12-9-28-17-11(12)7-10(20)8-13(17)21/h7-9H,4-6H2,1-3H3
AJMWNHUAEAIWRQ-UHFFFAOYSA-N
CCCN1N=C(CC)C(OC(=O)OC)=C(C2=CSC3=C(Br)C=C(Br)C=C23)C1=O
C19H18Br2N2O4S
null
null
5-(5,7-dibromo-1-benzothiophen-3-yl)-3-ethyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C20H29N5O3S/c1-3-23(4-2)20(26)24-13-16(14-24)29(27,28)25-10-7-15(8-11-25)18-12-22-19-17(18)6-5-9-21-19/h5-6,9,12,15-16H,3-4,7-8,10-11,13-14H2,1-2H3,(H,21,22)
AJMWVVJVJSOELA-UHFFFAOYSA-N
CCN(CC)C(=O)N1CC(C1)S(=O)(=O)N2CCC(CC2)C3=CNC4=C3C=CC=N4
C20H29N5O3S
CCN(CC)C(=O)N1CC(C1)S(=O)(=O)N2CCC(CC2)C3=CNC4=C3C=CC=N4
N,N-diethyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
N,N-diethyl-3-[(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidin-1-yl)sulfonyl]azetidine-1-carboxamide
null
null
null
InChI=1S/C23H21NO3S/c1-27-23(26)18-9-5-8-17(14-18)20-11-10-19(24-22(25)12-13-28)15-21(20)16-6-3-2-4-7-16/h2-11,14-15,28H,12-13H2,1H3,(H,24,25)
AJMXYGIXRUGNCN-UHFFFAOYSA-N
COC(=O)C1=CC=CC(=C1)C1=C(C=C(NC(=O)CCS)C=C1)C1=CC=CC=C1
C23H21NO3S
COC(=O)c1cccc(-c2ccc(NC(=O)CCS)cc2-c2ccccc2)c1
methyl 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoate
methyl 3-[5-(3-sulfanylpropanamido)-[1,1'-biphenyl]-2-yl]benzoate
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0001350","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0003416","CHEMONTID:0001663","CHEMONTID:0001212","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002042","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C17H11Cl3F2N4O/c18-11-2-1-4-23-15(11)17(27)24-5-3-10-13(21)6-9(7-14(10)22)26-8-12(19)16(20)25-26/h1-2,4,6-8H,3,5H2,(H,24,27)
AJMYBMJPKKJJJM-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1CCNC(=O)C1=C(Cl)C=CC=N1)N1C=C(Cl)C(Cl)=N1
C17H11Cl3F2N4O
null
null
3-chloro-N-{2-[4-(3,4-dichloro-1H-pyrazol-1-yl)-2,6-difluorophenyl]ethyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C36H22ClNS2/c37-31-10-6-12-33-36(31)30-20-18-27(22-35(30)40-33)38(25-15-13-24(14-16-25)23-7-2-1-3-8-23)26-17-19-29-28-9-4-5-11-32(28)39-34(29)21-26/h1-22H
AJMYTNWWUVRVBB-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5S4)C6=CC7=C(C=C6)C8=C(S7)C=CC=C8Cl
C36H22ClNS2
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5S4)C6=CC7=C(C=C6)C8=C(S7)C=CC=C8Cl
9-chloro-N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
N-{[1,1'-biphenyl]-4-yl}-13-chloro-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C15H6F3IN6O4/c16-15(17,18)29-8-1-2-9-10(3-8)21-6-24(13(9)26)12-11(19)23-5-7(25(27)28)4-20-14(23)22-12/h1-6H
AJNBRPWYERZDIS-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C2C(=O)N(C=NC2=C1)C1=C(I)N2C=C(C=NC2=N1)[N](=O)=O
C15H6F3IN6O4
null
null
3-{3-iodo-6-nitroimidazo[1,2-a]pyrimidin-2-yl}-7-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C47H27N7/c1-2-8-28(9-3-1)38-19-17-35-36(24-31-11-5-22-50-44(31)47(35)53-38)33-26-40(37-25-32-12-6-21-49-43(32)46-34(37)13-7-23-51-46)52-41(27-33)39-18-16-30-15-14-29-10-4-20-48-42(29)45(30)54-39/h1-27H
AJNFPLMLCYCZQW-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC2=C3N=CC=CC3=CC(C3=CC(=NC(=C3)C3=C4C=CC=NC4=C4N=CC=CC4=C3)C3=NC4=C5N=CC=CC5=CC=C4C=C3)=C2C=C1
C47H27N7
null
null
5-[2-(1,10-phenanthrolin-2-yl)-6-(1,10-phenanthrolin-5-yl)pyridin-4-yl]-2-phenyl-1,10-phenanthroline
null
null
null
InChI=1S/C18H28O2/c1-3-5-7-9-14-18(15-10-8-6-4-2)16(19)12-11-13-17(18)20/h7-10H,3-6,11-15H2,1-2H3
AJNIKKJKXZZHQQ-UHFFFAOYSA-N
CCCC=CCC1(CC=CCCC)C(=O)CCCC1=O
C18H28O2
null
null
2,2-bis(hex-2-en-1-yl)cyclohexane-1,3-dione
null
null
null
InChI=1S/C30H26N4O2/c1-3-11-21-17-25(29(35)27(19-21)33-31-23-13-7-5-8-14-23)26-18-22(12-4-2)20-28(30(26)36)34-32-24-15-9-6-10-16-24/h3-10,13-20,35-36H,1-2,11-12H2
AJNINAMCWTWRKP-UHFFFAOYSA-N
OC1=C(C=C(CC=C)C=C1N=NC1=CC=CC=C1)C1=C(O)C(=CC(CC=C)=C1)N=NC1=CC=CC=C1
C30H26N4O2
null
null
3,3'-bis(2-phenyldiazen-1-yl)-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol
null
null
null
InChI=1S/C23H28FN5O/c1-30-23-8-3-2-7-22(23)28-16-14-27(15-17-28)13-5-4-6-20-18-29(26-25-20)21-11-9-19(24)10-12-21/h2-3,7-12,18H,4-6,13-17H2,1H3
AJNIRLYKPAIXJT-UHFFFAOYSA-N
COC1=C(C=CC=C1)N1CCN(CCCCC2=CN(N=N2)C2=CC=C(F)C=C2)CC1
C23H28FN5O
COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(F)cc3)nn2)CC1
1-[4-[1-(4-fluorophenyl)triazol-4-yl]butyl]-4-(2-methoxyphenyl)piperazine
1-{4-[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]butyl}-4-(2-methoxyphenyl)piperazine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003315","CHEMONTID:0004670","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:000223...
null
null
InChI=1S/C24H23N2.2C14H16NSi.Ir/c1-24(2,3)20-13-14-22-21(16-20)25-23(26(22)4)19-12-8-11-18(15-19)17-9-6-5-7-10-17;2*1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-16H,1-4H3;2*4-7,9-11H,1-3H3;/q3*-1;+3
AJNLDYKLHAAOOP-UHFFFAOYSA-N
CN1C2=CC=C(C=C2[N]2=C1C1=CC(=CC=[C-]1[Ir+3]2123[C-]4=CC=CC=C4C4=CC=C(C=[N]14)[Si](C)(C)C)C1=CC=CC=C1)C(C)(C)C.C[Si](C)(C)C1=CC=C(C4=CC=CC=[C-]24)[N]3=C1
C52H55IrN4Si2
null
null
null
null
null
null
InChI=1S/C16H36N4P2.2CH3.Sn/c1-13(2,3)17-21-19(15(7,8)9)22(18-14(4,5)6)20(21)16(10,11)12;;;/h1-12H3;2*1H3;/q-2;;;+2
AJNPXKCHFHRCDX-UHFFFAOYSA-N
CC(C)(C)N1P2N(P1N(C(C)(C)C)[Sn](C)(C)N2C(C)(C)C)C(C)(C)C
C18H42N4P2Sn
CC(C)(C)N1P2N(P1N(C(C)(C)C)[Sn](C)(C)N2C(C)(C)C)C(C)(C)C
null
2,4,6,7-tetra-tert-butyl-3,3-dimethyl-2,4,6,7-tetraaza-1,5-diphospha-3-stannabicyclo[3.1.1]heptane
null
null
null
InChI=1S/C16H16Cl2FN3O3/c1-16(2,15-21-24-8-12(19)25-15)22-7-11(23-3)14(20-22)13-9(17)5-4-6-10(13)18/h4-7,12H,8H2,1-3H3
AJNQUVBILVMLSA-UHFFFAOYSA-N
COC1=CN(N=C1C1=C(Cl)C=CC=C1Cl)C(C)(C)C1=NOCC(F)O1
C16H16Cl2FN3O3
null
null
3-{2-[3-(2,6-dichlorophenyl)-4-methoxy-1H-pyrazol-1-yl]propan-2-yl}-5-fluoro-5,6-dihydro-1,4,2-dioxazine
null
null
null
InChI=1S/C23H17Cl2F5N4O5S/c1-3-36-19-12(9-38-20(19)39-21(26)27)11-7-15(25)17(8-14(11)24)37-10-13-16(34-22(35)33(2)31-32-34)5-4-6-18(13)40-23(28,29)30/h4-9,21H,3,10H2,1-2H3
AJNZPFCIUHWICJ-UHFFFAOYSA-N
CCOC1=C(OC(F)F)OC=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C23H17Cl2F5N4O5S
null
null
1-[2-({2,5-dichloro-4-[5-(difluoromethoxy)-4-ethoxyfuran-3-yl]phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H8N2OS/c11-10-12-6-8(14-10)9(13)7-4-2-1-3-5-7/h1-6H,(H2,11,12)
AJOABURBJQMQOP-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=O)C2=CN=C(S2)N
C10H8N2OS
C1=CC=C(C=C1)C(=O)C2=CN=C(S2)N
(2-amino-1,3-thiazol-5-yl)-phenylmethanone
5-benzoyl-1,3-thiazol-2-amine
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0002635","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Aryl-phenylketone","Benzoyl","2,5-dis...
{"de":3,"fi":1,"au":1,"ch":1,"jp":2,"wo":1,"cn":3,"ep":5,"gb":5,"ca":2,"nl":1,"us":14}
null
InChI=1S/C43H56ClN5O8S/c1-29-30(2)58-42-39(29)40(33-11-13-34(44)14-12-33)46-36(41-48-47-31(3)49(41)42)28-37(50)45-35-15-9-32(10-16-35)8-7-18-52-20-22-54-24-26-56-27-25-55-23-21-53-19-17-38(51)57-43(4,5)6/h9-16,36H,7-8,17-28H2,1-6H3,(H,45,50)/t36-/m0/s1
AJOAFNZGMMXXFT-BHVANESWSA-N
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)CCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)C5=CC=C(C=C5)Cl)C
C43H56ClN5O8S
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)CCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)C5=CC=C(C=C5)Cl)C
tert-butyl 3-[2-[2-[2-[2-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
tert-butyl 19-(4-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}phenyl)-4,7,10,13,16-pentaoxanonadecanoate
null
null
null
InChI=1S/C9H12N4O2/c1-5-3-6(2)13(12-5)7-4-8(14)10-11-9(7)15/h3,7H,4H2,1-2H3,(H,10,14)(H,11,15)
AJOARLOIAHNQBX-UHFFFAOYSA-N
CC1=NN(C2CC(=O)NNC2=O)C(C)=C1
C9H12N4O2
null
null
4-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2-diazinane-3,6-dione
null
null
null
InChI=1S/C15H20N2O2/c1-4-14(3)17-10(2)9-15(19-14)11-7-5-6-8-12(11)16-13(15)18/h5-8,10,17H,4,9H2,1-3H3,(H,16,18)
AJOBMUXAHXRXBK-UHFFFAOYSA-N
CCC1(C)NC(C)CC2(O1)C(=O)NC1=CC=CC=C21
C15H20N2O2
null
null
6'-ethyl-4',6'-dimethyl-1,2-dihydrospiro[indole-3,2'-[1,5]oxazinan]-2-one
null
null
null
InChI=1S/C18H15F8N7O4S/c1-2-38(34,35)14-11(13-28-5-9(6-29-13)36-7-16(19,20)18(24,25)26)31-15-30-10(3-4-33(14)15)12(27)32-37-8-17(21,22)23/h3-6H,2,7-8H2,1H3,(H2,27,32)
AJOCNRSKMIQTCD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C(=N)NOCC(F)(F)F)C1=NC=C(OCC(F)(F)C(F)(F)F)C=N1
C18H15F8N7O4S
CCS(=O)(=O)C1=C(N=C2N=C(C=CN12)C(=N)NOCC(F)(F)F)C1=NC=C(OCC(F)(F)C(F)(F)F)C=N1
null
3-(ethanesulfonyl)-2-[5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-N-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyrimidine-7-carboximidamide
null
null
null
InChI=1S/C14H12FN5S/c15-11-5-2-6-12(17-11)18-14-19-13-8-7-16-20-9(8)3-1-4-10(13)21-14/h2,5-7H,1,3-4H2,(H,16,20)(H,17,18,19)
AJOCWRNYTHRILU-UHFFFAOYSA-N
FC1=NC(NC2=NC3=C(CCCC4=C3C=NN4)S2)=CC=C1
C14H12FN5S
Fc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
N-(6-fluoropyridin-2-yl)-4,5,6,7-tetrahydropyrazolo[2,3]cyclohepta[2,4-b][1,3]thiazol-2-amine
N-(6-fluoropyridin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.0²,⁶]trideca-1(10),2(6),3,12-tetraen-4-amine
{"alternativeParents":["CHEMONTID:0004532","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004003","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000283","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":1}
null
InChI=1S/C10H6F3N5OS/c11-10(12,13)9-16-8(18-19-9)6-1-5(2-15-17-6)7-3-20-4-14-7/h1-2,4,7H,3H2
AJODZJQDJIZCJJ-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC(=CN=N1)C1CSC=N1
C10H6F3N5OS
null
null
5-(4,5-dihydro-1,3-thiazol-4-yl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridazine
null
null
null
InChI=1S/C25H27NO3S2/c1-4-27-21-15-13-20(14-16-21)24(25(30-2)31-3)26-28-18-19-9-8-12-23(17-19)29-22-10-6-5-7-11-22/h5-17,25H,4,18H2,1-3H3
AJOIDOCUOPLJFW-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C(=NOCC1=CC(OC2=CC=CC=C2)=CC=C1)C(SC)SC
C25H27NO3S2
null
null
[1-(4-ethoxyphenyl)-2,2-bis(methylsulfanyl)ethylidene][(3-phenoxyphenyl)methoxy]amine
null
null
null
InChI=1S/C27H36N2O8/c1-5-34-18-35-26-24(32-3)16-17-28-25(26)27(31)29(33-4)20-12-14-23(15-13-20)37-22-10-6-8-21(9-7-11-22)36-19(2)30/h12-17,21-22H,5-11,18H2,1-4H3
AJOJWSYMOMIXNA-UHFFFAOYSA-N
CCOCOC1=C(N=CC=C1OC)C(=O)N(OC)C1=CC=C(OC2CCCC(CCC2)OC(C)=O)C=C1
C27H36N2O8
null
null
5-{4-[N-methoxy3-(ethoxymethoxy)-4-methoxypyridine-2-amido]phenoxy}cyclooctyl acetate
null
null
null
InChI=1S/C41H46N4O4Si/c1-40(2,3)48-39(47)44-24-22-29(23-25-44)45-27-28(26-42-45)37(33-20-21-35-36-32(33)18-13-19-34(36)38(46)43-35)49-50(41(4,5)6,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-21,26-27,29,37H,22-25H2,1-6H3,(H,43,46)
AJONNFPJBQGGAX-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)C(C3=C4C=CC=C5C4=C(C=C3)NC5=O)O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
C41H46N4O4Si
CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)C(C3=C4C=CC=C5C4=C(C=C3)NC5=O)O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
tert-butyl 4-[4-[[tert-butyl(diphenyl)silyl]oxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
tert-butyl 4-(4-{[(tert-butyldiphenylsilyl)oxy]({3-oxo-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaen-9-yl})methyl}-1H-pyrazol-1-yl)piperidine-1-carboxylate
null
null
null
InChI=1S/C19H15N3O2S/c1-24-14-8-9-20-18-15(14)16-17(25-18)19(23)22(10-21-16)13-6-4-12(5-7-13)11-2-3-11/h4-11H,2-3H2,1H3
AJONVFFJBXVOPW-UHFFFAOYSA-N
COC1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)C5CC5)SC2=NC=C1
C19H15N3O2S
COC1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)C5CC5)SC2=NC=C1
5-(4-cyclopropylphenyl)-13-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
5-(4-cyclopropylphenyl)-13-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,9,11-pentaen-6-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000344","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0002279","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Thienopyridine",...
{"us":4}
null
InChI=1S/C24H23N3O3S/c1-16-3-7-18(8-4-16)22-15-23(19-9-5-17(2)6-10-19)27(26-22)24(28)20-11-13-21(14-12-20)31(25,29)30/h3-14,23H,15H2,1-2H3,(H2,25,29,30)
AJOOZKJVFDOUKL-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)C
C24H23N3O3S
CC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)C
4-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
4-[3,5-bis(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C21H21N7O3/c1-13-8-17(24-23-10-13)16-9-14(2)20(11-22-16)31-12-15-18(6-5-7-19(15)30-4)28-21(29)27(3)25-26-28/h5-11H,12H2,1-4H3
AJOPIIMWTOHDMO-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN=C(C=C1C)C1=CC(C)=CN=N1
C21H21N7O3
null
null
1-[3-methoxy-2-({[4-methyl-6-(5-methylpyridazin-3-yl)pyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H12Cl3N/c15-13-8-6-12(7-9-13)14(18(16)17)10-11-4-2-1-3-5-11/h1-9,14H,10H2
AJOPIZSFTFJPHU-UHFFFAOYSA-N
ClN(Cl)C(CC1=CC=CC=C1)C1=CC=C(Cl)C=C1
C14H12Cl3N
null
null
dichloro[1-(4-chlorophenyl)-2-phenylethyl]amine
null
null
null
InChI=1S/C29H31F2N5O2/c1-29(2,37)19-38-34-27(23-8-9-24(30)25(31)16-23)22-6-4-20(5-7-22)18-35-14-10-21(11-15-35)26-17-33-28-32-12-3-13-36(26)28/h3-9,12-13,16-17,21,37H,10-11,14-15,18-19H2,1-2H3/b34-27-
AJOVFXVNYPUFNP-YLHCSOALSA-N
CC(C)(O)CO\N=C(\C1=CC=C(CN2CCC(CC2)C2=CN=C3N=CC=CN23)C=C1)C1=CC(F)=C(F)C=C1
C29H31F2N5O2
CC(C)(O)CON=C(C1=CC=C(CN2CCC(CC2)C2=CN=C3N=CC=CN23)C=C1)C1=CC(F)=C(F)C=C1
1-[(Z)-[(3,4-difluorophenyl)-[4-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]phenyl]methylidene]amino]oxy-2-methylpropan-2-ol
1-{[(Z)-[(3,4-difluorophenyl)({4-[(4-{imidazo[1,2-a]pyrimidin-3-yl}piperidin-1-yl)methyl]phenyl})methylidene]amino]oxy}-2-methylpropan-2-ol
{"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0004377","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0000075","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:000415...
{"us":1}
null
InChI=1S/C26H23ClN2O5/c1-26(2)12-20(30)22(21(31)13-26)23(32)19-14-28-24(15-6-4-7-16(27)10-15)29(25(19)33)17-8-5-9-18(11-17)34-3/h4-11,14,30H,12-13H2,1-3H3
AJPIFULWNMSFDL-UHFFFAOYSA-N
COC1=CC=CC(=C1)N1C(=O)C(=CN=C1C1=CC(Cl)=CC=C1)C(=O)C1=C(O)CC(C)(C)CC1=O
C26H23ClN2O5
COC1=CC=CC(=C1)N1C(=O)C(=CN=C1C1=CC(Cl)=CC=C1)C(=O)C1=C(O)CC(C)(C)CC1=O
null
2-(3-chlorophenyl)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3-(3-methoxyphenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H18N6O3S/c1-12-6-4-8-16(25-19(26)24(2)22-23-25)14(12)10-28-18-21-15(11-29-18)13-7-5-9-20-17(13)27-3/h4-9,11H,10H2,1-3H3
AJPILBKNESDTLA-UHFFFAOYSA-N
COC1=C(C=CC=N1)C1=CSC(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)=N1
C19H18N6O3S
null
null
1-[2-({[4-(2-methoxypyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H23F3N2O2/c1-4-6-13-8-10-14-12(3)7-9-15(16(14)11-13)17-18(27)19(21(22,23)24)25-26(5-2)20(17)28/h8-12,27H,4-7H2,1-3H3
AJPJWEAJGWDTGJ-UHFFFAOYSA-N
CCCC1=CC=C2C(C)CC=C(C2=C1)C1=C(O)C(=NN(CC)C1=O)C(F)(F)F
C21H23F3N2O2
null
null
2-ethyl-5-hydroxy-4-(4-methyl-7-propyl-3,4-dihydronaphthalen-1-yl)-6-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C16H14F2N2O5/c1-10(11-3-2-4-14(9-11)24-15(17)18)19-16(21)25-13-7-5-12(6-8-13)20(22)23/h2-10,15H,1H3,(H,19,21)/t10-/m0/s1
AJPPQNNXBBCMPK-JTQLQIEISA-N
C[C@H](NC(=O)OC1=CC=C(C=C1)[N](=O)=O)C1=CC(OC(F)F)=CC=C1
C16H14F2N2O5
CC(C1=CC(=CC=C1)OC(F)F)NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
(4-nitrophenyl) N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]carbamate
4-nitrophenyl N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004612","CHEMONTID:0001162","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C27H28ClF3N4O6.ClH/c1-4-41-26(38)22-18(13-40-11-10-33-19-9-8-15(12-34-19)24(32)36)35-14(2)20(25(37)39-3)21(22)16-6-5-7-17(23(16)28)27(29,30)31;/h5-9,12,21,35H,4,10-11,13H2,1-3H3,(H2,32,36)(H,33,34);1H
AJPRLEIMAAYKBG-UHFFFAOYSA-N
Cl.CCOC(=O)C1=C(COCCNC2=CC=C(C=N2)C(N)=O)NC(C)=C(C1C1=C(Cl)C(=CC=C1)C(F)(F)F)C(=O)OC
C27H29Cl2F3N4O6
null
null
3-ethyl 5-methyl 2-({2-[(5-carbamoylpyridin-2-yl)amino]ethoxy}methyl)-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
null
null
null
InChI=1S/C40H23N3S/c1-2-9-29-24(7-1)19-21-34-38(29)42-40-39-33(31-10-3-4-13-36(31)44-39)23-35(43(34)40)26-16-14-25(15-17-26)28-11-5-12-32-30(28)20-18-27-8-6-22-41-37(27)32/h1-23H
AJPSUSJMYRQALH-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1C1=NC3=C4C=CC=CC4=CC=C3N1C(=C2)C1=CC=C(C=C1)C1=CC=CC2=C3N=CC=CC3=CC=C12
C40H23N3S
null
null
12-(4-{benzo[h]quinolin-7-yl}phenyl)-3-thia-13,24-diazahexacyclo[11.11.0.0²,¹⁰.0⁴,⁹.0¹⁴,²³.0¹⁷,²²]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
null
null
null
InChI=1S/C20H17ClN4OS2/c1-2-12-22-19-23-17-16(18(26)25(19)15-10-8-13(21)9-11-15)28-20(27)24(17)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,23)
AJQAILIBBNMXSC-UHFFFAOYSA-N
CCCNC1=NC2=C(SC(=S)N2C2=CC=CC=C2)C(=O)N1C1=CC=C(Cl)C=C1
C20H17ClN4OS2
null
null
6-(4-chlorophenyl)-3-phenyl-5-(propylamino)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
null
null
null
InChI=1S/C35H21N5S/c1-2-4-29-27(3-1)28-10-9-25-15-20-41-34(25)32(28)33(38-29)24-5-7-26(8-6-24)35-39-30(22-11-16-36-17-12-22)21-31(40-35)23-13-18-37-19-14-23/h1-21H
AJQAKVGZVLRBAU-UHFFFAOYSA-N
S1C=CC2=C1C1=C(C=C2)C2=CC=CC=C2N=C1C1=CC=C(C=C1)C1=NC(=CC(=N1)C1=CC=NC=C1)C1=CC=NC=C1
C35H21N5S
null
null
4,6-bis(pyridin-4-yl)-2-(4-{thieno[2,3-i]phenanthridin-4-yl}phenyl)pyrimidine
null
null
null
InChI=1S/C19H27NO3/c1-6-12(2)16-17(21)23-19(16,5)18(22)20-11-10-15-13(3)8-7-9-14(15)4/h7-9,12,16H,6,10-11H2,1-5H3,(H,20,22)/t12-,16+,19+/m0/s1
AJQANPCGNLADTJ-JOKNJTHLSA-N
[H][C@@]1([C@@H](C)CC)C(=O)O[C@@]1(C)C(=O)NCCC1=C(C)C=CC=C1C
C19H27NO3
[H]C1(C(C)CC)C(=O)OC1(C)C(=O)NCCC1=C(C)C=CC=C1C
null
(2R,3S)-3-[(2S)-butan-2-yl]-N-[2-(2,6-dimethylphenyl)ethyl]-2-methyl-4-oxooxetane-2-carboxamide
null
null
null
InChI=1S/C24H34N6O3/c1-4-5-20-28-21-22(30(20)15-16(2)3)18-7-6-17(14-19(18)27-23(21)25)33-11-8-26-24(31)29-9-12-32-13-10-29/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H2,25,27)(H,26,31)
AJQAUACCVRZZDY-UHFFFAOYSA-N
CCCC1=NC2=C(N1CC(C)C)C1=CC=C(OCCNC(=O)N3CCOCC3)C=C1N=C2N
C24H34N6O3
null
null
N-(2-{[4-amino-1-(2-methylpropyl)-2-propyl-1H-imidazo[4,5-c]quinolin-7-yl]oxy}ethyl)morpholine-4-carboxamide
null
null
null
InChI=1S/C18H14N4OS2/c23-17(11-24-18-21-15-3-1-2-4-16(15)25-18)20-13-5-7-14(8-6-13)22-10-9-19-12-22/h1-10,12H,11H2,(H,20,23)
AJQCJWIYMJRPQG-UHFFFAOYSA-N
O=C(CSC1=NC2=CC=CC=C2S1)NC1=CC=C(C=C1)N1C=CN=C1
C18H14N4OS2
O=C(CSC1=NC2=CC=CC=C2S1)NC1=CC=C(C=C1)N1C=CN=C1
null
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1H-imidazol-1-yl)phenyl]acetamide
null
null
null
InChI=1S/C14H17F3N6O4S/c1-22(2)28(25,26)11-8-9(14(15,16)17)4-5-10(11)12(24)18-13-19-20-21-23(13)6-7-27-3/h4-5,8H,6-7H2,1-3H3,(H,18,19,21,24)
AJQFGAIOLDLDFL-UHFFFAOYSA-N
COCCN1N=NN=C1NC(=O)C1=C(C=C(C=C1)C(F)(F)F)[S](=O)(=O)N(C)C
C14H17F3N6O4S
null
null
2-(dimethylsulfamoyl)-N-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C16H8Cl2F3N3O2S/c17-8-2-1-3-9(18)12(8)13(25)23-14(26)24-15-22-10-5-4-7(16(19,20)21)6-11(10)27-15/h1-6H,(H2,22,23,24,25,26)
AJQGITDAWPRBHX-UHFFFAOYSA-N
FC(F)(F)C1=CC=C2N=C(NC(=O)NC(=O)C3=C(Cl)C=CC=C3Cl)SC2=C1
C16H8Cl2F3N3O2S
FC(F)(F)C1=CC=C2N=C(NC(=O)NC(=O)C3=C(Cl)C=CC=C3Cl)SC2=C1
null
1-(2,6-dichlorobenzoyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
null
null
null