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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/C16H31NO5/c1-10(2)17(11(3)4)16(21)22-8-7-12(5)15(20)13(6)14(19)9-18/h7-8,10-15,18-20H,9H2,1-6H3/b8-7-/t12-,13+,14-,15-/m1/s1
AZBSNVPUUBAFQA-SPJUVRACSA-N
CC(C)N(C(C)C)C(=O)O\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)CO
C16H31NO5
CC(C)N(C(C)C)C(=O)OC=CC(C)C(O)C(C)C(O)CO
null
(1Z,3R,4R,5R,6S)-4,6,7-trihydroxy-3,5-dimethylhept-1-en-1-yl N,N-bis(propan-2-yl)carbamate
null
null
null
InChI=1S/C21H21N3O4/c1-12-5-6-13(25-2)9-15(12)19-20-16(7-8-28-20)23-21(24-19)17-10-14(26-3)11-18(22-17)27-4/h5-6,9-11H,7-8H2,1-4H3
AZBWBMFDBVIXRP-UHFFFAOYSA-N
COC1=CC=C(C)C(=C1)C1=C2OCCC2=NC(=N1)C1=CC(OC)=CC(OC)=N1
C21H21N3O4
null
null
2,4-dimethoxy-6-[4-(5-methoxy-2-methylphenyl)-6H,7H-furo[3,2-d]pyrimidin-2-yl]pyridine
null
null
null
InChI=1S/C18H11F6N3O3S/c19-17(20,21)4-5-31-16(9-25)14-11(12(28)8-29-16)2-1-3-13(14)30-15-26-6-10(7-27-15)18(22,23)24/h1-3,6-7H,4-5,8H2
AZBWHPXPRMCOEM-UHFFFAOYSA-N
FC(F)(F)CCSC1(OCC(=O)C2=CC=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12)C#N
C18H11F6N3O3S
null
null
4-oxo-8-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-1-[(3,3,3-trifluoropropyl)sulfanyl]-3,4-dihydro-1H-2-benzopyran-1-carbonitrile
null
null
null
InChI=1S/C9H12N2OS/c1-7-2-3-8(6-11-7)9(12)10-4-5-13/h2-3,6,13H,4-5H2,1H3,(H,10,12)/i1D3
AZBXACXDMOKEEA-FIBGUPNXSA-N
[2H]C([2H])([2H])C1=NC=C(C=C1)C(=O)NCCS
C9H12N2OS
CC1=NC=C(C=C1)C(=O)NCCS
N-(2-sulfanylethyl)-6-(trideuteriomethyl)pyridine-3-carboxamide
6-(²H₃)methyl-N-(2-sulfanylethyl)pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0004152","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001212","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002253","intermediateNodes":["CHEMONTID:0001326"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C30H44N6O5SSi/c1-21-16-24-26(36(21)20-40-13-15-43(5,6)7)27(31-23-18-35(19-23)29(37)41-30(2,3)4)33-28(32-24)34-12-14-42(38,39)25-11-9-8-10-22(25)17-34/h8-11,16,23H,12-15,17-20H2,1-7H3,(H,31,32,33)
AZBZSJSEOHUFTJ-UHFFFAOYSA-N
CC1=CC2=NC(=NC(NC3CN(C3)C(=O)OC(C)(C)C)=C2N1COCC[Si](C)(C)C)N1CC[S](=O)(=O)C2=CC=CC=C2C1
C30H44N6O5SSi
CC1=CC2=NC(=NC(NC3CN(C3)C(=O)OC(C)(C)C)=C2N1COCC[Si](C)(C)C)N1CCS(=O)(=O)C2=CC=CC=C2C1
null
tert-butyl 3-{[2-(1,1-dioxo-2,3,4,5-tetrahydro-1λ⁶,4-benzothiazepin-4-yl)-6-methyl-5-{[2-(trimethylsilyl)ethoxy]methyl}-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino}azetidine-1-carboxylate
null
null
null
InChI=1S/C26H29F3N6O2/c1-6-17-10-9-11-22(35-25(36)33(5)31-32-35)19(17)15-37-23-13-12-18(14-20(23)26(27,28)29)24-16(4)21(7-2)34(8-3)30-24/h9-14H,6-8,15H2,1-5H3
AZCBDIRUCMMZGO-UHFFFAOYSA-N
CCN1N=C(C(C)=C1CC)C1=CC(=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C26H29F3N6O2
null
null
1-(2-{[4-(1,5-diethyl-4-methyl-1H-pyrazol-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H24N6O4S/c1-13(2)15-7-6-8-20(29-23(31)28(4)26-27-29)17(15)11-33-22-25-19(12-34-22)18-9-14(3)16(10-24-18)21(30)32-5/h6-10,12-13H,11H2,1-5H3
AZCGMIRXRYPIHM-UHFFFAOYSA-N
COC(=O)C1=C(C)C=C(N=C1)C1=CSC(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)=N1
C23H24N6O4S
null
null
methyl 4-methyl-6-(2-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(propan-2-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridine-3-carboxylate
null
null
null
InChI=1S/C6H13O2PS2.C6H5.Hg/c1-5(2)6(3,4)8-9(10,11)7-5;1-2-4-6-5-3-1;/h1-4H3,(H,10,11);1-5H;/q;;+1/p-1
AZCKYFZLLKHWIO-UHFFFAOYSA-M
CC1(C)O[P](=S)(OC1(C)C)S[Hg]C1=CC=CC=C1
C12H17HgO2PS2
null
null
phenyl[(4,4,5,5-tetramethyl-2-sulfanylidene-1,3,2λ⁵-dioxaphospholan-2-yl)sulfanyl]mercury
null
null
null
InChI=1S/C26H29N5O.ClH/c27-19-10-12-31(15-19)25-20-3-1-2-4-22(20)29-23-8-7-17(13-21(23)25)18-9-11-28-24(14-18)30-26(32)16-5-6-16;/h7-9,11,13-14,16,19H,1-6,10,12,15,27H2,(H,28,30,32);1H
AZCMSSLJXPAIPL-UHFFFAOYSA-N
Cl.NC1CCN(C1)C1=C2CCCCC2=NC2=CC=C(C=C12)C1=CC=NC(NC(=O)C2CC2)=C1
C26H30ClN5O
null
null
N-{4-[9-(3-aminopyrrolidin-1-yl)-5,6,7,8-tetrahydroacridin-2-yl]pyridin-2-yl}cyclopropanecarboxamide hydrochloride
null
null
null
InChI=1S/C63H43N/c1-4-16-44(17-5-1)48-34-40-58-49(42-48)20-15-28-57(58)47-32-37-53(38-33-47)64(52-35-30-46(31-36-52)56-27-14-19-45-18-10-11-25-55(45)56)54-39-41-60-59-26-12-13-29-61(59)63(62(60)43-54,50-21-6-2-7-22-50)51-23-8-3-9-24-51/h1-43H
AZCPONPEGZGDMR-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(C=C2)C(=CC=C3)C4=CC=C(C=C4)N(C5=CC=C(C=C5)C6=CC=CC7=CC=CC=C76)C8=CC9=C(C=C8)C1=CC=CC=C1C9(C1=CC=CC=C1)C1=CC=CC=C1
C63H43N
C1=CC=C(C=C1)C2=CC3=C(C=C2)C(=CC=C3)C4=CC=C(C=C4)N(C5=CC=C(C=C5)C6=CC=CC7=CC=CC=C76)C8=CC9=C(C=C8)C1=CC=CC=C1C9(C1=CC=CC=C1)C1=CC=CC=C1
N-(4-naphthalen-1-ylphenyl)-9,9-diphenyl-N-[4-(6-phenylnaphthalen-1-yl)phenyl]fluoren-2-amine
N-[4-(naphthalen-1-yl)phenyl]-9,9-diphenyl-N-[4-(6-phenylnaphthalen-1-yl)phenyl]-9H-fluoren-2-amine
null
null
null
InChI=1S/C21H22N2O4/c1-5-6-14-7-8-15-11-16(26-4)9-10-17(15)19(14)20-18(27-13(2)24)12-22-23(3)21(20)25/h7-12H,5-6H2,1-4H3
AZCSPYMZHWNHCB-UHFFFAOYSA-N
CCCC1=C(C2=C(C=C1)C=C(OC)C=C2)C1=C(OC(C)=O)C=NN(C)C1=O
C21H22N2O4
CCCC1=C(C2=C(C=C1)C=C(OC)C=C2)C1=C(OC(C)=O)C=NN(C)C1=O
null
5-(6-methoxy-2-propylnaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C16H14F5NOS3/c1-3-26(23)13-8-22-7-12(24-2)14(13)15(18)10-5-4-9(6-11(10)17)25-16(19,20)21/h4-8,15H,3H2,1-2H3
AZCUEEXVCVGISY-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(SC)=C1C(F)C1=C(F)C=C(SC(F)(F)F)C=C1
C16H14F5NOS3
null
null
3-(ethanesulfinyl)-4-[fluoro({2-fluoro-4-[(trifluoromethyl)sulfanyl]phenyl})methyl]-5-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C8H6BF3N2Se/c10-9(11,12)14-13-8(6-15-14)7-4-2-1-3-5-7/h1-6H
AZCXGPMATWNDDD-UHFFFAOYSA-N
[B-]([N+]1=NC(=C[Se]1)C2=CC=CC=C2)(F)(F)F
C8H6BF3N2Se
[B-]([N+]1=NC(=C[Se]1)C2=CC=CC=C2)(F)(F)F
trifluoro-(4-phenylselenadiazol-2-ium-2-yl)boranuide
[(4-phenyl-1,2λ⁵,3-selenadiazol-2-yl)bis(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C39H69N13O16/c1-17(2)29(51-32(60)19(4)45-35(63)22(8-6-7-13-40)48-33(61)21(41)15-53)37(65)46-18(3)31(59)50-25(16-54)34(62)44-14-28(58)47-23(9-11-26(42)56)36(64)52-30(20(5)55)38(66)49-24(39(67)68)10-12-27(43)57/h17-25,29-30,53-55H,6-16,40-41H2,1-5H3,(H2,42,56)(H2,43,57)(H,44,62)(H,45,63)(H,46,65)(H,47,58)(H,48,6...
AZCYCMZWQXCWEB-YJSJWXIYSA-N
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C39H69N13O16
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanamido]propanamido]-3-methylbutanamido]propanamido]-3-hydroxypropanamido]acetamido}-4-carbamoylbutanamido]-3-hydroxybutanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C25H25ClN2O/c26-18-12-10-16(11-13-18)17-14-22-24(23(29)15-17)20-8-4-5-9-21(20)25(28-22)27-19-6-2-1-3-7-19/h4-5,8-13,17,19H,1-3,6-7,14-15H2,(H,27,28)
AZCZQIOMXWLWEU-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1CC(=O)C2=C3C=CC=CC3=C(NC3CCCCC3)N=C2C1
C25H25ClN2O
null
null
3-(4-chlorophenyl)-6-(cyclohexylamino)-1,2,3,4-tetrahydrophenanthridin-1-one
null
null
null
InChI=1S/C24H19F3N8O3S/c1-2-39(37)23-21(33-22(36)17-6-5-16(9-18(17)28)38-24(25,26)27)32-20-8-3-14(11-34(20)23)19-7-4-15(10-30-19)35-13-29-12-31-35/h3-13H,2,28H2,1H3,(H,33,36)
AZDHQERYLKSCAC-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)C2=C(N)C=C(OC(F)(F)F)C=C2)N=C2C=CC(=CN12)C1=CC=C(C=N1)N1C=NC=N1
C24H19F3N8O3S
null
null
2-amino-N-[3-(ethanesulfinyl)-6-[5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]imidazo[1,2-a]pyridin-2-yl]-4-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C19H14Cl3N3O2/c1-2-27-18(26)7-13(12-3-4-16(20)17(21)6-12)15(9-24)14-5-11(8-23)10-25-19(14)22/h3-6,10,13,15H,2,7H2,1H3/t13-,15-/m1/s1
AZDJOHSOAMNLTO-UKRRQHHQSA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=C(Cl)N=CC(=C1)C#N)C1=CC(Cl)=C(Cl)C=C1
C19H14Cl3N3O2
null
null
ethyl (3S,4R)-4-(2-chloro-5-cyanopyridin-3-yl)-4-cyano-3-(3,4-dichlorophenyl)butanoate
null
null
null
InChI=1S/C18H20N4O3/c1-18(2,24)9-22-10-20-15-16(22)12-6-4-11(5-7-14(23)25-3)8-13(12)21-17(15)19/h4-8,10,24H,9H2,1-3H3,(H2,19,21)/b7-5+
AZDMTAKVZFVXIY-FNORWQNLSA-N
CC(C)(CN1C=NC2=C1C3=C(C=C(C=C3)/C=C/C(=O)OC)N=C2N)O
C18H20N4O3
CC(C)(CN1C=NC2=C1C3=C(C=C(C=C3)C=CC(=O)OC)N=C2N)O
methyl (E)-3-[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]prop-2-enoate
methyl (2E)-3-[4-amino-1-(2-hydroxy-2-methylpropyl)-1H-imidazo[4,5-c]quinolin-7-yl]prop-2-enoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003480","CHEMONTID:0000053","CHEMONTID:0003590","CHEMONTID:0000037","CHEMONTID:0000283","CHEMONTID:0000324","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001670","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0003626","CHEMONTID:0000347","CHEMONTID:000...
{"wo":2,"ep":1,"ca":1,"us":1}
null
InChI=1S/C28H31F3O/c1-3-5-7-9-20-10-12-21(13-11-20)23-15-14-22(19-25(23)29)24-16-17-26(28(31)27(24)30)32-18-8-6-4-2/h10-17,19H,3-9,18H2,1-2H3
AZDNCKPGCGTCKC-UHFFFAOYSA-N
CCCCCC1=CC=C(C=C1)C2=C(C=C(C=C2)C3=C(C(=C(C=C3)OCCCCC)F)F)F
C28H31F3O
CCCCCC1=CC=C(C=C1)C2=C(C=C(C=C2)C3=C(C(=C(C=C3)OCCCCC)F)F)F
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
4-[2,3-difluoro-4-(pentyloxy)phenyl]-2-fluoro-4'-pentyl-1,1'-biphenyl
null
{"us":1}
null
InChI=1S/C17H15F4N3S/c1-2-7-24-15(9-11-8-14(25-10-11)17(19,20)21)22-16(23-24)12-3-5-13(18)6-4-12/h3-6,8,10H,2,7,9H2,1H3
AZEBABJZIJORPP-UHFFFAOYSA-N
CCCN1N=C(N=C1CC1=CSC(=C1)C(F)(F)F)C1=CC=C(F)C=C1
C17H15F4N3S
null
null
3-(4-fluorophenyl)-1-propyl-5-{[5-(trifluoromethyl)thiophen-3-yl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C14H14ClF3OS/c1-13(6-2-3-10(19)8-13)20-12-5-4-9(7-11(12)15)14(16,17)18/h4-5,7H,2-3,6,8H2,1H3
AZEDITMMJSBCEO-UHFFFAOYSA-N
CC1(CCCC(=O)C1)SC1=C(Cl)C=C(C=C1)C(F)(F)F
C14H14ClF3OS
null
null
3-{[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl}-3-methylcyclohexan-1-one
null
null
null
InChI=1S/C33H23ClF6N6O6S/c1-45(17-6-3-2-4-7-17)28(53)30(51-29(49)20-13-22(48)18-8-5-9-21(47)24(18)42-20)52-31(50)43-27-23(15-10-11-15)25(33(38,39)40)44-46(27)26-19(34)12-16(14-41-26)32(35,36)37/h2-9,12-15,30,47H,10-11H2,1H3,(H,42,48)(H,43,50)
AZEFLPNTJBVTFE-UHFFFAOYSA-N
CN(C(=S)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)OC(=O)C1=NC2=C(C=CC=C2O)C(O)=C1)C1=CC=CC=C1
C33H23ClF6N6O6S
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy][methyl(phenyl)carbamothioyl]methyl 4,8-dihydroxyquinoline-2-carboxylate
null
null
null
InChI=1S/C17H16F4N2O3/c1-9(24)22-6-7-23-12(8-22)15(26-2)14(16(23)25)13-10(17(19,20)21)4-3-5-11(13)18/h3-5,12H,6-8H2,1-2H3
AZEIAJQJMBJFGY-UHFFFAOYSA-N
COC1=C(C(=O)N2CCN(CC12)C(C)=O)C1=C(C=CC=C1F)C(F)(F)F
C17H16F4N2O3
null
null
2-acetyl-7-[2-fluoro-6-(trifluoromethyl)phenyl]-8-methoxy-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C19H26N8O3/c1-19(2,21)18(29)23-15(13-30-12-14-7-4-3-5-8-14)17-24-25-26-27(17)11-16(28)22-10-6-9-20/h3-5,7-8,15H,6,10-13,21H2,1-2H3,(H,22,28)(H,23,29)/t15-/m1/s1
AZEIZWQIUMHJOA-OAHLLOKOSA-N
CC(C)(N)C(=O)N[C@H](COCC1=CC=CC=C1)C1=NN=NN1CC(=O)NCCC#N
C19H26N8O3
CC(C)(N)C(=O)NC(COCC1=CC=CC=C1)C1=NN=NN1CC(=O)NCCC#N
null
2-amino-N-[(1S)-2-(benzyloxy)-1-(1-{[(2-cyanoethyl)carbamoyl]methyl}-1H-1,2,3,4-tetrazol-5-yl)ethyl]-2-methylpropanamide
null
null
null
InChI=1S/C23H19N3O4S/c1-12-3-2-4-15(9-12)26-16(22-24-7-8-31-22)11-25-18(23(26)30)21(29)17-19(27)13-5-6-14(10-13)20(17)28/h2-4,7-9,11,13-14,27H,5-6,10H2,1H3
AZEKJDCETVGUTC-UHFFFAOYSA-N
CC1=CC=CC(=C1)N1C(=O)C(=NC=C1C1=NC=CS1)C(=O)C1=C(O)C2CCC(C2)C1=O
C23H19N3O4S
CC1=CC=CC(=C1)N1C(=O)C(=NC=C1C1=NC=CS1)C(=O)C1=C(O)C2CCC(C2)C1=O
null
3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-1-(3-methylphenyl)-6-(1,3-thiazol-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C18H15N/c1-3-7-16(8-4-1)18(14-13-15-11-12-15)19-17-9-5-2-6-10-17/h1-10,15H,11-12H2/b19-18+
AZEMEJLJRPBUEB-VHEBQXMUSA-N
C1CC1C#C\C(=N/C1=CC=CC=C1)C1=CC=CC=C1
C18H15N
null
null
(1Z)-3-cyclopropyl-N,1-diphenylprop-2-yn-1-imine
null
null
null
InChI=1S/C14H12FN3OS/c15-11-8-6-10(7-9-11)13(19)17-18-14(20)16-12-4-2-1-3-5-12/h1-9H,(H,17,19)(H2,16,18,20)
AZEMRAXQABORRL-UHFFFAOYSA-N
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=C(C=C2)F
C14H12FN3OS
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=C(C=C2)F
1-[(4-fluorobenzoyl)amino]-3-phenylthiourea
4-fluoro-N-[(phenylcarbamothioyl)amino]benzamide
{"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001207","CHEMONTID:0001165","CHEMONTID:0000004","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003100","intermediateNodes":["CHEMONTID:0003096"]...
{"cn":1}
null
InChI=1S/C39H34O13/c1-38(2,49)32(41)25-9-5-7-21(15-25)19-51-36(47)28-14-12-23(17-29(28)35(45)46)31(40)24-11-13-27(34(43)44)30(18-24)37(48)52-20-22-8-6-10-26(16-22)33(42)39(3,4)50/h5-18,49-50H,19-20H2,1-4H3,(H,43,44)(H,45,46)
AZEOYDKPYKLPQO-UHFFFAOYSA-N
CC(C)(C(=O)C1=CC=CC(=C1)COC(=O)C2=C(C=C(C=C2)C(=O)C3=CC(=C(C=C3)C(=O)O)C(=O)OCC4=CC(=CC=C4)C(=O)C(C)(C)O)C(=O)O)O
C39H34O13
CC(C)(C(=O)C1=CC=CC(=C1)COC(=O)C2=C(C=C(C=C2)C(=O)C3=CC(=C(C=C3)C(=O)O)C(=O)OCC4=CC(=CC=C4)C(=O)C(C)(C)O)C(=O)O)O
4-[3-carboxy-4-[[3-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonyl]benzoyl]-2-[[3-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonyl]benzoic acid
5-[4-carboxy-3-({[3-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy}carbonyl)benzoyl]-2-({[3-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy}carbonyl)benzoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0004297","CHEMONTID:0000369","CHEMONTID:0001350","CHEMONTID:0001097","CHEMONTID:0002565","CHEMONTID:0002811","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0002088","CHEMONTID:0001670","CHEMONTID:0002912","CHEMONTID:0001238","CHEMONTID:000...
{"us":2}
null
InChI=1S/C17H23N3O/c1-2-3-10-21-15-6-4-14(5-7-15)11-20-9-8-16-17(12-20)19-13-18-16/h4-7,13H,2-3,8-12H2,1H3,(H,18,19)
AZEWOJWMBFEUCF-UHFFFAOYSA-N
CCCCOC1=CC=C(C=C1)CN2CCC3=C(C2)NC=N3
C17H23N3O
CCCCOC1=CC=C(C=C1)CN2CCC3=C(C2)NC=N3
5-[(4-butoxyphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
5-[(4-butoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
null
null
null
InChI=1S/C13H18O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h4-10H,2-3,11-12H2,1H3/b8-4-/i4D,8D
AZFAFWIJYLJVFY-USQQUWAVSA-N
[2H]\C(CCC)=C(/[2H])COCC1=CC=CC=C1
C13H18O
null
null
{[(2Z)-(2,3-²H₂)hex-2-en-1-yloxy]methyl}benzene
null
null
null
InChI=1S/C17H14F5NO2S2/c1-2-7-27(24,25)16-10-23-6-5-13(16)15(19)8-11-3-4-12(9-14(11)18)26-17(20,21)22/h3-6,8-10H,2,7H2,1H3
AZFBJECDEYHBGN-UHFFFAOYSA-N
CCC[S](=O)(=O)C1=CN=CC=C1C(F)=CC1=C(F)C=C(SC(F)(F)F)C=C1
C17H14F5NO2S2
null
null
4-(1-fluoro-2-{2-fluoro-4-[(trifluoromethyl)sulfanyl]phenyl}ethenyl)-3-(propane-1-sulfonyl)pyridine
null
null
null
InChI=1S/C47H32N4O2/c1-30(2)45-46(50-37-19-7-11-23-41(37)52-42-24-12-8-20-38(42)50)35(33-17-5-3-15-31(33)28-48)27-36(34-18-6-4-16-32(34)29-49)47(45)51-39-21-9-13-25-43(39)53-44-26-14-10-22-40(44)51/h3-27,30H,1-2H3
AZFCXILQSPNYSC-UHFFFAOYSA-N
CC(C)C1=C(N2C3=CC=CC=C3OC3=CC=CC=C23)C(=CC(C2=C(C=CC=C2)C#N)=C1N1C2=CC=CC=C2OC2=CC=CC=C12)C1=C(C=CC=C1)C#N
C47H32N4O2
null
null
5'-(2-cyanophenyl)-2',4'-bis(10H-phenoxazin-10-yl)-3'-(propan-2-yl)-[1,1'-biphenyl]-2-carbonitrile
null
null
null
InChI=1S/C24H25BrN4O4S/c1-5-15-8-7-9-19(29-24(30)28(3)26-27-29)17(15)14-32-20-11-10-16(12-18(20)25)23-21(31-6-2)13-22(33-23)34-4/h7-13H,5-6,14H2,1-4H3
AZFGFOIJEHNOBW-UHFFFAOYSA-N
CCOC1=C(OC(SC)=C1)C1=CC(Br)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1
C24H25BrN4O4S
null
null
1-[2-({2-bromo-4-[3-ethoxy-5-(methylsulfanyl)furan-2-yl]phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H22BrN5O4S/c1-5-8-15-9-7-10-19(30-24(31)29(3)27-28-30)17(15)14-34-20-12-11-16(13-18(20)25)22-26-21(33-6-2)23(32-4)35-22/h7,9-13H,6,14H2,1-4H3
AZFIWFPZESFGSZ-UHFFFAOYSA-N
CCOC1=C(OC)SC(=N1)C1=CC(Br)=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1
C24H22BrN5O4S
null
null
1-(2-{[2-bromo-4-(4-ethoxy-5-methoxy-1,3-thiazol-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/C29H36N8O5S/c1-18-5-8-24(32-34(4)43(39)40)23-14-21(6-7-22(18)23)27-15-25(33-42-27)26-17-41-29(30-26)36-11-9-35(10-12-36)28(38)16-37-20(3)13-19(2)31-37/h6-7,13-14,17-18,27H,5,8-12,15-16H2,1-4H3,(H,39,40)
AZFNECBBZXVWSA-UHFFFAOYSA-N
CC1CCC(=NN(C)[S](O)=O)C2=CC(=CC=C12)C1CC(=NO1)C1=COC(=N1)N1CCN(CC1)C(=O)CN1N=C(C)C=C1C
C29H36N8O5S
null
null
2-{7-[3-(2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}-1,3-oxazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ylidene}-1-methylhydrazine-1-sulfinic acid
null
null
null
InChI=1S/C21H18ClFN4O2S2/c1-3-30-19-6-4-5-18(27-21(28)26(2)24-25-27)16(19)11-29-20-9-13(12-31-20)15-8-7-14(23)10-17(15)22/h4-10,12H,3,11H2,1-2H3
AZFNWLYWXJGYPA-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(=CS1)C1=C(Cl)C=C(F)C=C1
C21H18ClFN4O2S2
null
null
1-[2-({[4-(2-chloro-4-fluorophenyl)thiophen-2-yl]oxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H14BrCl2N3O5/c1-2-23-16(25)11(15(24)21-12-9(18)4-3-5-10(12)19)13(14(20)22-23)28-17(26)27-8-6-7-8/h3-5,8H,2,6-7H2,1H3,(H,21,24)
AZFORNYWWQHXAA-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)OC2CC2)=C(C(=O)NC2=C(Br)C=CC=C2Cl)C1=O
C17H14BrCl2N3O5
null
null
5-[(2-bromo-6-chlorophenyl)carbamoyl]-3-chloro-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl cyclopropyl carbonate
null
null
null
InChI=1S/C24H20N2O5/c1-28-16-23(24(27)29-2)26-22-14-21(12-11-17(22)15-25-26)31-20-10-6-9-19(13-20)30-18-7-4-3-5-8-18/h3-16H,1-2H3/b23-16-
AZFPDKSCCUXUSC-KQWNVCNZSA-N
CO\C=C(/N1N=CC2=CC=C(OC3=CC(OC4=CC=CC=C4)=CC=C3)C=C12)C(=O)OC
C24H20N2O5
null
null
methyl (2Z)-3-methoxy-2-[6-(3-phenoxyphenoxy)-1H-indazol-1-yl]prop-2-enoate
null
null
null
InChI=1S/C19H17Cl2N3O3/c1-3-12-15(20)9-22-10-16(12)24-8-7-18(23-24)27-11-14-13(19(21)25)5-4-6-17(14)26-2/h4-10H,3,11H2,1-2H3
AZFRYZRXPNGHCD-UHFFFAOYSA-N
CCC1=C(Cl)C=NC=C1N1C=CC(OCC2=C(C=CC=C2OC)C(Cl)=O)=N1
C19H17Cl2N3O3
null
null
2-({[1-(5-chloro-4-ethylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-methoxybenzoyl chloride
null
null
null
InChI=1S/C20H11F10N3O2/c21-17(22,19(26,27)20(28,29)30)11-5-10(6-12(7-11)18(23,24)25)15-32-33(16(34)35-15)14-3-4-31-8-13(14)9-1-2-9/h3-9H,1-2H2
AZFSAQXJHZNXLO-UHFFFAOYSA-N
FC(F)(F)C1=CC(=CC(=C1)C(F)(F)C(F)(F)C(F)(F)F)C1=NN(C(=O)O1)C1=CC=NC=C1C1CC1
C20H11F10N3O2
null
null
3-(3-cyclopropylpyridin-4-yl)-5-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C23H29Cl2N3O4/c24-17-9-16(10-18(25)11-17)15-5-7-27(8-6-15)23(31)21-19(22(30)26-32)12-20(29)28(21)13-14-3-1-2-4-14/h9-11,14-15,19,21,32H,1-8,12-13H2,(H,26,30)/t19-,21-/m0/s1
AZFUSVMHIVJWKP-FPOVZHCZSA-N
ONC(=O)[C@H]1CC(=O)N(CC2CCCC2)[C@@H]1C(=O)N1CCC(CC1)C1=CC(Cl)=CC(Cl)=C1
C23H29Cl2N3O4
null
null
(2S,3S)-1-(cyclopentylmethyl)-2-[4-(3,5-dichlorophenyl)piperidine-1-carbonyl]-N-hydroxy-5-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C34H45N5O7/c1-3-22(2)30(37-32(43)27-11-7-17-38(27)29(41)20-35)33(44)39-18-8-12-28(39)31(42)36-26(19-23-13-15-25(40)16-14-23)34(45)46-21-24-9-5-4-6-10-24/h4-6,9-10,13-16,22,26-28,30,40H,3,7-8,11-12,17-21,35H2,1-2H3,(H,36,42)(H,37,43)/t22-,26-,27-,28-,30-/m0/s1
AZFWYSLUNRHWJL-WYYWQTAUSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)OCC1=CC=CC=C1
C34H45N5O7
null
null
benzyl (2S)-2-{[(2S)-1-[(2S,3S)-2-{[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoate
null
null
null
InChI=1S/C19H15F7N4O3S2/c1-3-29(15(31)10-6-5-7-11(8-10)34-19(24,25)26)14-16(35(32,33)4-2)30-9-12(20)13(18(21,22)23)27-17(30)28-14/h5-9H,3-4H2,1-2H3
AZFXYDAVGMOQBH-UHFFFAOYSA-N
CCN(C(=O)C1=CC(SC(F)(F)F)=CC=C1)C1=C(N2C=C(F)C(=NC2=N1)C(F)(F)F)[S](=O)(=O)CC
C19H15F7N4O3S2
null
null
N-[3-(ethanesulfonyl)-6-fluoro-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C23H19BrN2/c24-16-19-17-25-26(18-19)23(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17-18H,16H2
AZFZFBXUGUNJQT-UHFFFAOYSA-N
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(C=N4)CBr
C23H19BrN2
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(C=N4)CBr
4-(bromomethyl)-1-tritylpyrazole
4-(bromomethyl)-1-(triphenylmethyl)-1H-pyrazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"substituents":["Triphenyl compound","Monocyclic benzene moiety","Heteroaromatic compound","Pyrazole","Azole","Az...
{"jp":1,"wo":3,"cn":1,"us":2}
null
InChI=1S/C14H15NO4/c1-3-9(4-2)14(18)19-15-12(16)10-7-5-6-8-11(10)13(15)17/h5-9H,3-4H2,1-2H3
AZFZLIVEASQLQW-UHFFFAOYSA-N
CCC(CC)C(=O)ON1C(=O)C2=CC=CC=C2C1=O
C14H15NO4
CCC(CC)C(=O)ON1C(=O)C2=CC=CC=C2C1=O
(1,3-dioxoisoindol-2-yl) 2-ethylbutanoate
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-ethylbutanoate
null
null
null
InChI=1S/3C24H38O4.3C18H36O2.Pb/c3*1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3;3*2-17H2,1H3,(H,19,20);
AZFZPPVRXWWIRU-UHFFFAOYSA-N
[Pb].CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC.CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC.CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
C126H222O18Pb
null
null
tris(1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate) tris(octadecanoic acid) lead
null
null
null
InChI=1S/C11H11ClO4/c1-5(13)7-3-9(16-6(7)2)11-10(12)8(14)4-15-11/h3,10-11H,4H2,1-2H3/t10-,11+/m0/s1
AZGBNXFETIMPRO-WDEREUQCSA-N
CC(=O)C1=C(C)OC(=C1)[C@H]1OCC(=O)[C@@H]1Cl
C11H11ClO4
CC(=O)C1=C(C)OC(=C1)C1OCC(=O)C1Cl
null
(4R,5R)-5-(4-acetyl-5-methylfuran-2-yl)-4-chlorooxolan-3-one
null
null
null
InChI=1S/C17H20F2O3/c1-16(2)21-13-5-3-4-12(14(13)15(20)22-16)10-11-6-8-17(18,19)9-7-11/h3-5,11H,6-10H2,1-2H3
AZGDOTXOIDOXAF-UHFFFAOYSA-N
CC1(OC2=CC=CC(=C2C(=O)O1)CC3CCC(CC3)(F)F)C
C17H20F2O3
CC1(OC2=CC=CC(=C2C(=O)O1)CC3CCC(CC3)(F)F)C
5-[(4,4-difluorocyclohexyl)methyl]-2,2-dimethyl-1,3-benzodioxin-4-one
5-[(4,4-difluorocyclohexyl)methyl]-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-4-one
null
null
null
InChI=1S/C45H74N12O14/c1-22(2)21-28(53-40(65)35(49)23(3)4)37(62)50-25(12-15-32(46)59)42(67)56-19-7-10-30(56)39(64)54-36(24(5)58)41(66)52-27(14-17-34(48)61)43(68)55-18-6-9-29(55)38(63)51-26(13-16-33(47)60)44(69)57-20-8-11-31(57)45(70)71/h22-31,35-36,58H,6-21,49H2,1-5H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,50,62)(H,51,63)(H,...
AZGDOTZYQCOVPT-AUTGQKGASA-N
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
C45H74N12O14
null
null
(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C38H25N3/c1-3-12-26(13-4-1)30-23-33(27-14-5-2-6-15-27)40-34(24-30)28-16-11-17-29(22-28)38-31-18-7-9-20-35(31)41-36-21-10-8-19-32(36)39-25-37(38)41/h1-25H
AZGGPDRZASTNST-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC(=CC=C3)C4=C5C=NC6=CC=CC=C6N5C7=CC=CC=C74)C8=CC=CC=C8
C38H25N3
C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC(=CC=C3)C4=C5C=NC6=CC=CC=C6N5C7=CC=CC=C74)C8=CC=CC=C8
7-[3-(4,6-diphenyl-2-pyridinyl)phenyl]indolo[1,2-a]quinoxaline
2-(3-{indolo[1,2-a]quinoxalin-7-yl}phenyl)-4,6-diphenylpyridine
null
null
null
InChI=1S/C22H23N3S/c1-22(2)13-12-16-18(14-22)24-21(17-10-7-11-19(23-17)26-3)25-20(16)15-8-5-4-6-9-15/h4-11H,12-14H2,1-3H3
AZGKQWBOGGVHSR-UHFFFAOYSA-N
CSC1=NC(=CC=C1)C1=NC(=C2CCC(C)(C)CC2=N1)C1=CC=CC=C1
C22H23N3S
null
null
7,7-dimethyl-2-[6-(methylsulfanyl)pyridin-2-yl]-4-phenyl-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C23H25FN2O3/c1-4-17(13-19-7-5-6-8-21(19)24)18-10-9-16(2)20(14-18)15-22(25-27-3)23-26-29-12-11-28-23/h5-10,13-14H,4,11-12,15H2,1-3H3/b17-13+,25-22+
AZGKWEKPXMJEDF-YKEALAFZSA-N
CC\C(=C/C1=C(F)C=CC=C1)C1=CC(C\C(=N/OC)C2=NOCCO2)=C(C)C=C1
C23H25FN2O3
null
null
(E)-[1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-{5-[(1E)-1-(2-fluorophenyl)but-1-en-2-yl]-2-methylphenyl}ethylidene](methoxy)amine
null
null
null
InChI=1S/C46H63FN6O8/c1-30(54)48-37-26-32-13-10-12-31(25-32)11-6-9-24-60-40-18-23-53(41(40)44(57)58)43(56)38(49-42(37)55)27-33-29-52(39-15-14-34(47)28-36(33)39)20-8-7-19-50(5)35-16-21-51(22-17-35)45(59)61-46(2,3)4/h10,12-15,25,28-29,35,37-38,40-41H,6-9,11,16-24,26-27H2,1-5H3,(H,48,54)(H,49,55)(H,57,58)/t37-,38-,40-,41-...
AZGMGNCRVWSZIT-XWFAOHJZSA-N
[H][C@]12CCN([C@@H]1C(O)=O)C(=O)[C@H](CC1=CN(CCCCN(C)C3CCN(CC3)C(=O)OC(C)(C)C)C3=CC=C(F)C=C13)NC(=O)[C@H](CC1=CC(CCCCO2)=CC=C1)NC(C)=O
C46H63FN6O8
[H]C12CCN(C1C(O)=O)C(=O)C(CC1=CN(CCCCN(C)C3CCN(CC3)C(=O)OC(C)(C)C)C3=CC=C(F)C=C13)NC(=O)C(CC1=CC(CCCCO2)=CC=C1)NC(C)=O
null
(7S,12S,15S,22S)-12-({1-[4-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}(methyl)amino)butyl]-5-fluoro-1H-indol-3-yl}methyl)-15-acetamido-11,14-dioxo-6-oxa-10,13-diazatricyclo[15.3.1.1⁷,¹⁰]docosa-1(20),17(21),18-triene-22-carboxylic acid
null
null
null
InChI=1S/C16H8Br2Cl3FN2O/c17-15-13(14(25)7-1-3-9(22)4-2-7)24(16(18)23-15)12-10(20)5-8(19)6-11(12)21/h1-6,14,25H
AZGMIQKVCUATTI-UHFFFAOYSA-N
OC(C1=C(Br)N=C(Br)N1C1=C(Cl)C=C(Cl)C=C1Cl)C1=CC=C(F)C=C1
C16H8Br2Cl3FN2O
null
null
[2,4-dibromo-1-(2,4,6-trichlorophenyl)-1H-imidazol-5-yl](4-fluorophenyl)methanol
null
null
null
InChI=1S/C21H20ClN5O5/c1-4-29-20(23-32-18-11-14-8-6-9-16(22)19(14)31-18)30-12-15-13(2)7-5-10-17(15)27-21(28)26(3)24-25-27/h5-11H,4,12H2,1-3H3
AZGMZEPTWNPANZ-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NOC1=CC2=CC=CC(Cl)=C2O1
C21H20ClN5O5
null
null
1-{2-[({[(7-chloro-1-benzofuran-2-yl)oxy]imino}(ethoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H8N2.3CH3.Al/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;/h1-8H;3*1H3;/q;3*-1;+3
AZGSAZWTXMVSJK-UHFFFAOYSA-N
[CH3-][Al+3]([CH3-])([CH3-])[N]1=CC=CC=C1C1=CC=CC=N1
C13H17AlN2
null
null
trimethanuidyl({1λ⁵-[2,2'-bipyridin]-1-yl})alumanetris(ylium)
null
null
null
InChI=1S/C21H24N2O4/c1-23(2)13-14-27-21(25)18-15-17(26-3)10-11-19(18)22-20(24)12-9-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,22,24)
AZGSWXQSPZGPMN-UHFFFAOYSA-N
COC1=CC(C(=O)OCCN(C)C)=C(NC(=O)C=CC2=CC=CC=C2)C=C1
C21H24N2O4
null
null
2-(dimethylamino)ethyl 5-methoxy-2-(3-phenylprop-2-enamido)benzoate
null
null
null
InChI=1S/C20H13F2N3O2/c21-19(22)15-10-24-20(25-11-15)27-18-16(13-4-2-1-3-5-13)6-8-23-17(18)14-7-9-26-12-14/h1-12,19H
AZGUYFOHVDRADW-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC=C2C2=CC=CC=C2)C2=COC=C2)N=C1
C20H13F2N3O2
null
null
5-(difluoromethyl)-2-{[2-(furan-3-yl)-4-phenylpyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C25H26N2O8/c1-15(28)35-12-11-34-10-6-7-17-19(30-2)9-8-18-22(17)26-27-23(18)24(29)16-13-20(31-3)25(33-5)21(14-16)32-4/h8-9,13-14H,10-12H2,1-5H3,(H,26,27)
AZGZECDDBDDKAF-UHFFFAOYSA-N
CC(=O)OCCOCC#CC1=C(C=CC2=C(NN=C21)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC
C25H26N2O8
CC(=O)OCCOCC#CC1=C(C=CC2=C(NN=C21)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC
2-[3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-2H-indazol-7-yl]prop-2-ynoxy]ethyl acetate
2-({3-[6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1H-indazol-7-yl]prop-2-yn-1-yl}oxy)ethyl acetate
null
{"wo":1}
null
InChI=1S/2C36H39N2.C15H11N2.Ir/c2*1-22(2)31-33-36(24(5)6)21-13-12-20-35(36,23(3)4)30-26(25-14-8-7-9-15-25)18-19-28-27-16-10-11-17-29(27)34(37-31)38(33)32(28)30;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;/h2*7-11,14-16,18-19,22-24H,12-13,20-21H2,1-6H3;1-9,11-12H;/q3*-1;+3
AZGZJTBAAQBPSZ-UHFFFAOYSA-N
C12=C3C4(C(CCCC4)(C(C)C)C4=C([N]5=C(N14)C1=C(C=CC=[C-]1[Ir+3]5145[C-]6=CC=CC=C6N6[N]1=CC(=C6)C1=CC=CC=C1)C2=CC=C3C1=CC=CC=C1)C(C)C)C(C)C.C12=C3C6(C(CCCC6)(C(C)C)C6=C([N]4=C(N16)C1=C(C=CC=[C-]51)C2=CC=C3C1=CC=CC=C1)C(C)C)C(C)C
C87H89IrN6
null
null
null
null
null
null
InChI=1S/C49H66N10O11S2/c1-27(60)40(48(68)57-39(26-72)47(67)59-41(28(2)61)49(69)70)58-43(63)35(19-11-12-20-50)53-45(65)37(23-31-24-52-34-18-10-9-17-32(31)34)55-44(64)36(22-30-15-7-4-8-16-30)54-46(66)38(25-71)56-42(62)33(51)21-29-13-5-3-6-14-29/h3-10,13-18,24,27-28,33,35-41,52,60-61,71-72H,11-12,19-23,25-26,50-51H2,1-2H...
AZHBHPNHBXGRGX-WNIOSIORSA-N
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)N)O
C49H66N10O11S2
CC(C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N)O
(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
null
{"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0004148","CHEMONTID:0000183","CHEMONTID:0002309","CHEMONTID:0004313","CHEMONTID:0004196","CHEMONTID:0000188","CHEMONTID:0003899","CHEMONTID:0001713","CHEMONTID:0002257","CHEMONTID:0001096","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0004176","CHEMONTID:000166...
null
null
InChI=1S/C14H20N2O/c15-14-12-7-16(8-13(14)10-17-9-12)6-11-4-2-1-3-5-11/h1-5,12-14H,6-10,15H2/t12-,13+,14-
AZHCMLQHHJUROS-BTTYYORXSA-N
[H][C@]12COC[C@]([H])(CN(CC3=CC=CC=C3)C1)[C@@H]2N
C14H20N2O
null
null
(1R,5S,9r)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-amine
null
null
null
InChI=1S/C30H21Cl3F6N8O8S/c1-14(29(34,35)36)7-22(48)54-27(26(49)45-6-5-44(21(45)13-46(51)52)12-15-3-4-20(33)41-11-15)55-28(50)42-25-24(56(2)53)19(10-40)43-47(25)23-17(31)8-16(9-18(23)32)30(37,38)39/h3-4,7-9,11,13,27H,5-6,12H2,1-2H3,(H,42,50)/b14-7?,21-13+
AZHFNVBLSBNXCP-WFMDGOKHSA-N
CC(=CC(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)[S](C)=O)C(=O)N1CCN(CC2=CN=C(Cl)C=C2)\C1=C/[N](=O)=O)C(F)(F)F
C30H21Cl3F6N8O8S
null
null
2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)imidazolidin-1-yl]-1-[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxoethyl 4,4,4-trifluoro-3-methylbut-2-enoate
null
null
null
InChI=1S/C12H11BrINO/c13-8-4-5-12(11(14)6-8)15-9-2-1-3-10(16)7-9/h4-7,15H,1-3H2
AZHMHMIPRYEBMH-UHFFFAOYSA-N
C1CC(=CC(=O)C1)NC2=C(C=C(C=C2)Br)I
C12H11BrINO
C1CC(=CC(=O)C1)NC2=C(C=C(C=C2)Br)I
3-(4-bromo-2-iodoanilino)cyclohex-2-en-1-one
3-[(4-bromo-2-iodophenyl)amino]cyclohex-2-en-1-one
null
null
null
InChI=1S/C11H13NOS/c1-2-3-8-13-11-9-6-4-5-7-10(9)14-12-11/h4-7H,2-3,8H2,1H3
AZHMYAOAMGOQQJ-UHFFFAOYSA-N
CCCCOC1=NSC2=CC=CC=C12
C11H13NOS
CCCCOC1=NSC2=CC=CC=C21
3-butoxy-1,2-benzothiazole
3-butoxy-1,2-benzothiazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["1,2-benzothiazole","Alkyl aryl ether","Benzenoid","Heteroaromatic compound","Thiazole","Azole","...
null
null
InChI=1S/C35H39FN2O5S/c1-33-18-22-20-37-38(25-10-8-24(36)9-11-25)28(22)17-23(33)7-12-26-27-13-14-35(43-31(41)21-5-6-21,32(42)44-16-4-3-15-39)34(27,2)19-29(40)30(26)33/h8-11,17,20-21,26-27,29-30,39-40H,5-7,12-16,18-19H2,1-2H3/t26-,27-,29-,30+,33-,34-,35-/m0/s1
AZHOKAITPUGUGT-AYEHPIFLSA-N
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)SCC#CCO)OC(=O)C4CC4)CCC5=CC6=C(C[C@]35C)C=NN6C7=CC=C(C=C7)F)O
C35H39FN2O5S
CC12CC(C3C(C1CCC2(C(=O)SCC#CCO)OC(=O)C4CC4)CCC5=CC6=C(CC35C)C=NN6C7=CC=C(C=C7)F)O
[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(4-hydroxybut-2-ynylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate
(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-{[(4-hydroxybut-2-yn-1-yl)sulfanyl]carbonyl}-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4(8),5,9-trien-17-yl cyclopropanecarboxylate
null
{"us":3}
null
InChI=1S/C28H33F6NS2/c1-5-7-9-19(3)25(8-6-2)37-26(35-22-12-15-24(29)20(4)18-22)16-17-36-23-13-10-21(11-14-23)27(30,31)28(32,33)34/h10-19,25H,5-9H2,1-4H3/b17-16+,35-26?
AZHOXYJWMRPRTG-VXZBEAEISA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=CC=C(C=C1)C(F)(F)C(F)(F)F)=NC1=CC(C)=C(F)C=C1
C28H33F6NS2
null
null
(2E)-N-(4-fluoro-3-methylphenyl)-1-[(5-methylnonan-4-yl)sulfanyl]-3-{[4-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C28H36ClN7O2/c1-18-22(29)5-2-6-23(18)32-27(37)34-15-21-24(16-34)31-26(38-17-28-9-3-11-35(28)12-4-10-28)33-25(21)36-19-7-8-20(36)14-30-13-19/h2,5-6,19-20,30H,3-4,7-17H2,1H3,(H,32,37)
AZHRMSZWDQJRMG-UHFFFAOYSA-N
CC1=C(NC(=O)N2CC3=NC(OCC45CCCN4CCC5)=NC(N4C5CCC4CNC5)=C3C2)C=CC=C1Cl
C28H36ClN7O2
CC1=C(NC(=O)N2CC3=NC(OCC45CCCN4CCC5)=NC(N4C5CCC4CNC5)=C3C2)C=CC=C1Cl
null
N-(3-chloro-2-methylphenyl)-4-{3,8-diazabicyclo[3.2.1]octan-8-yl}-2-[(hexahydro-1H-pyrrolizin-7a-yl)methoxy]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
null
null
null
InChI=1S/C4H12O3P.H2O/c1-8(2-5,3-6)4-7;/h5-7H,2-4H2,1H3;1H2/q+1;/p-1
AZHWLYZFKMFDSO-UHFFFAOYSA-M
C[P+](CO)(CO)CO.[OH-]
C4H13O4P
C[P+](CO)(CO)CO.[OH-]
tris(hydroxymethyl)-methylphosphanium hydroxide
tris(hydroxymethyl)(methyl)phosphanium hydroxide
null
null
null
InChI=1S/C21H15ClFNO3S/c22-19-13-16(23)10-9-15(19)8-5-14-6-11-17(12-7-14)28(26,27)20-4-2-1-3-18(20)21(24)25/h1-13H,(H2,24,25)/b8-5+
AZHWSDCZBILAIU-VMPITWQZSA-N
NC(=O)C1=C(C=CC=C1)[S](=O)(=O)C1=CC=C(\C=C\C2=C(Cl)C=C(F)C=C2)C=C1
C21H15ClFNO3S
NC(=O)C1=C(C=CC=C1)S(=O)(=O)C1=CC=C(C=CC2=C(Cl)C=C(F)C=C2)C=C1
2-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]sulfonylbenzamide
2-{4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]benzenesulfonyl}benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0004233","CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0000505","CHEMONTID:0001662","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:0001517","CHEMONTID:000027...
{"ep":1,"jp":2,"us":5}
null
InChI=1S/C26H29F3N6O4S/c1-7-15-12-22(40-14-18-19(10-9-11-20(18)37-5)35-25(36)34(4)31-32-35)21(38-6)13-17(15)23-16(8-2)24(33(3)30-23)39-26(27,28)29/h9-13H,7-8,14H2,1-6H3
AZHWTJWEJXJDKO-UHFFFAOYSA-N
CCC1=C(OC(F)(F)F)N(C)N=C1C1=C(CC)C=C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C(OC)=C1
C26H29F3N6O4S
null
null
1-{2-[({5-ethyl-4-[4-ethyl-1-methyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]-2-methoxyphenyl}sulfanyl)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H11BrClN3O/c1-20-11-7-6-10(17)12(14(18)21)13(11)19-15(20)8-2-4-9(16)5-3-8/h2-7H,1H3,(H2,18,21)
AZHYWVIFHZCUCD-UHFFFAOYSA-N
CN1C2=CC=C(Cl)C(C(N)=O)=C2N=C1C1=CC=C(Br)C=C1
C15H11BrClN3O
null
null
2-(4-bromophenyl)-5-chloro-1-methyl-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C22H23F3N4OS2/c1-15-19(31-20(27-15)17-7-4-12-26-14-17)21(30)29(28(2)3)13-5-6-16-8-10-18(11-9-16)32-22(23,24)25/h4,7-12,14H,5-6,13H2,1-3H3
AZIBBUQKXAMPTF-UHFFFAOYSA-N
CN(C)N(CCCC1=CC=C(SC(F)(F)F)C=C1)C(=O)C1=C(C)N=C(S1)C1=CN=CC=C1
C22H23F3N4OS2
null
null
N',N',4-trimethyl-2-(pyridin-3-yl)-N-(3-{4-[(trifluoromethyl)sulfanyl]phenyl}propyl)-1,3-thiazole-5-carbohydrazide
null
null
null
InChI=1S/C25H30N6O2.C2HF3O2/c1-16(2)22-20(9-6-17-10-12-27-13-11-17)21(23-24(26)28-15-29-31(22)23)25(32)30-19-7-4-18(5-8-19)14-33-3;3-2(4,5)1(6)7/h4-5,7-8,15-17,27H,10-14H2,1-3H3,(H,30,32)(H2,26,28,29);(H,6,7)
AZICURHBQBXSKX-UHFFFAOYSA-N
OC(=O)C(F)(F)F.COCC1=CC=C(NC(=O)C2=C3N(N=CN=C3N)C(C(C)C)=C2C#CC2CCNCC2)C=C1
C27H31F3N6O4
OC(=O)C(F)(F)F.COCC1=CC=C(NC(=O)C2=C3N(N=CN=C3N)C(C(C)C)=C2C#CC2CCNCC2)C=C1
null
4-amino-N-[4-(methoxymethyl)phenyl]-6-[2-(piperidin-4-yl)ethynyl]-7-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C56H76N6O10/c1-35(2)29-45(59-55(69)71-33-41-25-17-11-18-26-41)51(65)61-47(37(5)6)53(67)57-43(31-39-21-13-9-14-22-39)49(63)50(64)44(32-40-23-15-10-16-24-40)58-54(68)48(38(7)8)62-52(66)46(30-36(3)4)60-56(70)72-34-42-27-19-12-20-28-42/h9-28,35-38,43-50,63-64H,29-34H2,1-8H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,6...
AZIDUNGPGCJJSV-HENAHUQASA-N
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
C56H76N6O10
CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
benzyl N-[(1S)-1-{[(1S)-1-{[(2S,3R,4R,5S)-5-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-3-methylbutanamido]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamate
{"alternativeParents":["CHEMONTID:0004329","CHEMONTID:0004310","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0001097","CHEMONTID:0001096","CHEMONTID:0001162","CHEMONTID:0002467","CHEMONTID:0001661","CHEMONTID:0001663","CHEMONTID:0000364","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:000415...
null
null
InChI=1S/C24H50N2.2BrH/c1-5-9-17-25(18-10-6-2)21-13-15-23(25)24-16-14-22-26(24,19-11-7-3)20-12-8-4;;/h23-24H,5-22H2,1-4H3;2*1H/q+2;;/p-2
AZIKUPTVOCTCDC-UHFFFAOYSA-L
[Br-].[Br-].CCCC[N+]1(CCCC)CCCC1C1CCC[N+]1(CCCC)CCCC
C24H50Br2N2
[Br-].[Br-].CCCC[N+]1(CCCC)CCCC1C1CCC[N+]1(CCCC)CCCC
null
1,1,1',1'-tetrabutyl-[2,2'-bipyrrolidine]-1,1'-diium dibromide
null
null
null
InChI=1S/C25H25F6N5O4S2/c1-14-5-3-4-6-15(14)10-32-22(38)17-13-41-23(33-17)16-7-8-35(11-18(16)42(2,39)40)21(37)12-36-20(25(29,30)31)9-19(34-36)24(26,27)28/h3-6,9,13,16,18H,7-8,10-12H2,1-2H3,(H,32,38)
AZIPVHARKYPFQM-UHFFFAOYSA-N
CC1=C(CNC(=O)C2=CSC(=N2)C2CCN(CC2[S](C)(=O)=O)C(=O)CN2N=C(C=C2C(F)(F)F)C(F)(F)F)C=CC=C1
C25H25F6N5O4S2
null
null
2-(1-{2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-3-methanesulfonylpiperidin-4-yl)-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C30H16F10N4O/c31-17-8-9-24(42-27(45)26-20(28(32,33)34)7-4-11-41-26)19(13-17)18-14-22(30(38,39)40)25(15-21(18)29(35,36)37)44-12-10-23(43-44)16-5-2-1-3-6-16/h1-15H,(H,42,45)
AZISOIDQZWSMRN-UHFFFAOYSA-N
FC1=CC(=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=C1)C1=C(C=C(N2C=CC(=N2)C2=CC=CC=C2)C(=C1)C(F)(F)F)C(F)(F)F
C30H16F10N4O
null
null
N-[5-fluoro-4'-(3-phenyl-1H-pyrazol-1-yl)-2',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C23H27NO6/c1-2-10-24-11-9-22-19-14-5-6-15(26)20(19)29-21(22)16(27)7-8-23(22,17(24)13-14)30-18(28)4-3-12-25/h2,5-6,17,21,25-26H,1,3-4,7-13H2/t17-,21+,22+,23-/m1/s1
AZIYEYZHWYPTGV-LMDOGRNLSA-N
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@@]1(CCC2=O)OC(=O)CCCO
C23H27NO6
[H]C12OC3=C(O)C=CC4=C3C11CCN(CC=C)C([H])(C4)C1(CCC2=O)OC(=O)CCCO
null
(1S,5R,13R,17S)-10-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-17-yl 4-hydroxybutanoate
null
null
null
InChI=1S/C29H38ClN/c1-20(31-18-21-5-7-24(8-6-21)27(2,3)4)28-14-22-13-23(15-28)17-29(16-22,19-28)25-9-11-26(30)12-10-25/h5-12,20,22-23,31H,13-19H2,1-4H3
AZIZCWHPNMOCBY-UHFFFAOYSA-N
CC(C12CC3CC(C1)CC(C3)(C2)C4=CC=C(C=C4)Cl)NCC5=CC=C(C=C5)C(C)(C)C
C29H38ClN
CC(C12CC3CC(C1)CC(C3)(C2)C4=CC=C(C=C4)Cl)NCC5=CC=C(C=C5)C(C)(C)C
N-[(4-tert-butylphenyl)methyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
[(4-tert-butylphenyl)methyl]({1-[3-(4-chlorophenyl)adamantan-1-yl]ethyl})amine
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0002228","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic co...
{"ca":2,"ep":3,"jp":2,"us":8,"wo":1}
null
InChI=1S/C19H11F4N9O2/c20-11-5-9(31-15(3-4-27-31)19(21,22)23)1-2-12(11)28-18(33)13-7-26-30-32(13)16-6-10-14(8-25-16)34-29-17(10)24/h1-8H,(H2,24,29)(H,28,33)
AZIZWJTYTSXNQZ-UHFFFAOYSA-N
NC1=NOC2=CN=C(C=C12)N1N=NC=C1C(=O)NC1=C(F)C=C(C=C1)N1N=CC=C1C(F)(F)F
C19H11F4N9O2
null
null
1-{3-amino-[1,2]oxazolo[5,4-c]pyridin-5-yl}-N-{2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C19H15ClN4/c20-11-13-3-5-15(6-4-13)24-17-7-9-22-12-14(17)10-18(24)16-2-1-8-23-19(16)21/h1-10,12H,11H2,(H2,21,23)
AZJAXQZRGWABOR-UHFFFAOYSA-N
C1=CC(=C(N=C1)N)C2=CC3=C(N2C4=CC=C(C=C4)CCl)C=CN=C3
C19H15ClN4
C1=CC(=C(N=C1)N)C2=CC3=C(N2C4=CC=C(C=C4)CCl)C=CN=C3
3-[1-[4-(chloromethyl)phenyl]pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-amine
3-{1-[4-(chloromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}pyridin-2-amine
null
null
null
InChI=1S/C27H23ClN4O/c1-31-17-30-16-25(31)27(29,19-8-11-21(28)12-9-19)20-10-13-24-23(14-20)22(15-26(33)32(24)2)18-6-4-3-5-7-18/h3-17H,29H2,1-2H3
AZJGHQDKTZLTOT-UHFFFAOYSA-N
CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC=CC=C5)C)N
C27H23ClN4O
CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC=CC=C5)C)N
6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one
6-[amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-1-methyl-4-phenyl-1,2-dihydroquinolin-2-one
{"alternativeParents":["CHEMONTID:0002348","CHEMONTID:0002317","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0001160","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0000469","CHEMONTID:000394...
null
null
InChI=1S/C26H19BrN6OS/c1-16-12-17(2)33-25(30-16)21(13-28)24(32-33)22(14-29)26(31-20-6-4-3-5-7-20)35-15-23(34)18-8-10-19(27)11-9-18/h3-12,31H,15H2,1-2H3/b26-22+
AZJGZYRQIZERJE-XTCLZLMSSA-N
CC1=NC2=C(C#N)C(=NN2C(C)=C1)C(\C#N)=C(/NC1=CC=CC=C1)SCC(=O)C1=CC=C(Br)C=C1
C26H19BrN6OS
CC1=CC(=NC2=C(C(=NN12)C(=C(NC3=CC=CC=C3)SCC(=O)C4=CC=C(C=C4)Br)C#N)C#N)C
2-[(Z)-2-anilino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyanoethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
2-[(1Z)-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1-cyano-2-(phenylamino)eth-1-en-1-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
null
null
null
InChI=1S/C36H36N6O2S2/c1-7-20-41-33(43)31(22-25-12-16-29(17-13-25)39(3)4)45-35(41)37-27-10-9-11-28(24-27)38-36-42(21-8-2)34(44)32(46-36)23-26-14-18-30(19-15-26)40(5)6/h7-19,22-24H,1-2,20-21H2,3-6H3
AZJJCEZJRGXYAF-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C2SC(=NC3=CC(=CC=C3)N=C3SC(=CC4=CC=C(C=C4)N(C)C)C(=O)N3CC=C)N(CC=C)C2=O)C=C1
C36H36N6O2S2
CN(C)C1=CC=C(C=C2SC(=NC3=CC(=CC=C3)N=C3SC(=CC4=CC=C(C=C4)N(C)C)C(=O)N3CC=C)N(CC=C)C2=O)C=C1
null
5-{[4-(dimethylamino)phenyl]methylidene}-2-({3-[(5-{[4-(dimethylamino)phenyl]methylidene}-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene)amino]phenyl}imino)-3-(prop-2-en-1-yl)-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C21H23N5O3/c1-2-17-19(20(25-29-17)14-4-3-5-15(22)12-14)21(27)24-16-6-7-18(23-13-16)26-8-10-28-11-9-26/h3-7,12-13H,2,8-11,22H2,1H3,(H,24,27)
AZJNOEOOMFMKJD-UHFFFAOYSA-N
CCC1=C(C(=O)NC2=CN=C(C=C2)N2CCOCC2)C(=NO1)C1=CC(N)=CC=C1
C21H23N5O3
null
null
3-(3-aminophenyl)-5-ethyl-N-[6-(morpholin-4-yl)pyridin-3-yl]-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C10H10F3N5O3/c1-2-5-3-19-7(20-5)6-14-4-18(16-6)9-15-8(21-17-9)10(11,12)13/h4-5,7H,2-3H2,1H3
AZJNVMXOJLZUDE-UHFFFAOYSA-N
CCC1COC(O1)C1=NN(C=N1)C1=NOC(=N1)C(F)(F)F
C10H10F3N5O3
null
null
3-[3-(4-ethyl-1,3-dioxolan-2-yl)-1H-1,2,4-triazol-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C23H24N4O5/c1-14(2)27-23(30)19(21(29)25-17-11-8-12-24-15(17)3)20(22(26-27)31-4)32-18(28)13-16-9-6-5-7-10-16/h5-12,14H,13H2,1-4H3,(H,25,29)
AZJPJCJPUCXBBW-UHFFFAOYSA-N
COC1=NN(C(C)C)C(=O)C(C(=O)NC2=C(C)N=CC=C2)=C1OC(=O)CC1=CC=CC=C1
C23H24N4O5
null
null
3-methoxy-5-[(2-methylpyridin-3-yl)carbamoyl]-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl 2-phenylacetate
null
null
null
InChI=1S/C24H26F3N5O2S/c1-3-4-13-35-19-11-9-18(10-12-19)23(24(25,26)27,28-22(34)14-21-29-31-32-30-21)15-20(33)17-7-5-16(2)6-8-17/h5-12H,3-4,13-15H2,1-2H3,(H,28,34)(H,29,30,31,32)/t23-/m0/s1
AZJPLLZIKDPJEP-QHCPKHFHSA-N
CCCCSC1=CC=C(C=C1)[C@](CC(=O)C1=CC=C(C)C=C1)(NC(=O)CC1=NN=NN1)C(F)(F)F
C24H26F3N5O2S
null
null
N-[(2S)-2-[4-(butylsulfanyl)phenyl]-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobutan-2-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
null
null
null
InChI=1S/C36H40O7/c1-38-36-32(37)34(41-24-29-18-10-4-11-19-29)35(42-25-30-20-12-5-13-21-30)33(40-23-28-16-8-3-9-17-28)31(43-36)26-39-22-27-14-6-2-7-15-27/h2-21,31-37H,22-26H2,1H3/t31-,32-,33+,34-,35+,36-/m1/s1
AZJRTOTUUNWEDS-QEAANYGTSA-N
CO[C@@H]1O[C@H](COCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1O
C36H40O7
COC1OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1O
null
(2R,3R,4R,5R,6S,7R)-4,5,6-tris(benzyloxy)-7-[(benzyloxy)methyl]-2-methoxyoxepan-3-ol
null
null
null
InChI=1S/C22H17ClF3NO/c23-17-11-12-19(20(27)13-17)21(28)18-4-2-1-3-15(18)8-5-14-6-9-16(10-7-14)22(24,25)26/h1-4,6-7,9-13H,5,8,27H2
AZJSTUICABWUNS-UHFFFAOYSA-N
NC1=C(C=CC(Cl)=C1)C(=O)C1=C(CCC2=CC=C(C=C2)C(F)(F)F)C=CC=C1
C22H17ClF3NO
null
null
5-chloro-2-(2-{2-[4-(trifluoromethyl)phenyl]ethyl}benzoyl)aniline
null
null
null
InChI=1S/C28H38ClNO8S/c1-28(2,3)39(33)30-24(14-20(31)15-27(32)36-6)22-16-23(29)26(37-13-7-12-34-4)17-25(22)38-18-19-8-10-21(35-5)11-9-19/h8-11,16-17,24,30H,7,12-15,18H2,1-6H3/t24-,39+/m0/s1
AZJVUSCDHLJXGE-NHAOOCMXSA-N
COCCCOC1=CC(OCC2=CC=C(OC)C=C2)=C(C=C1Cl)[C@H](CC(=O)CC(=O)OC)N[S@](=O)C(C)(C)C
C28H38ClNO8S
null
null
methyl (5S)-5-{5-chloro-2-[(4-methoxyphenyl)methoxy]-4-(3-methoxypropoxy)phenyl}-5-{[(R)-2-methylpropane-2-sulfinyl]amino}-3-oxopentanoate
null
null
null
InChI=1S/C25H31N5O4S2.ClH/c1-3-28(4-2)18-19-6-5-7-21(16-19)20-8-10-22(11-9-20)36(33,34)30-14-12-29(13-15-30)25-26-17-23(35-25)24(31)27-32;/h5-11,16-17,32H,3-4,12-15,18H2,1-2H3,(H,27,31);1H
AZJXUWGYRJVRIJ-UHFFFAOYSA-N
CCN(CC)CC1=CC(=CC=C1)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=NC=C(S4)C(=O)NO.Cl
C25H32ClN5O4S2
CCN(CC)CC1=CC(=CC=C1)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=NC=C(S4)C(=O)NO.Cl
2-[4-[4-[3-(diethylaminomethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydrochloride
2-[4-({3'-[(diethylamino)methyl]-[1,1'-biphenyl]-4-yl}sulfonyl)piperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide hydrochloride
null
null
null
InChI=1S/C16H23BrN2O4Si/c17-15-4-2-14(3-5-15)16(20)18-6-1-13-24-19(7-10-21-24,8-11-22-24)9-12-23-24/h2-5H,1,6-13H2,(H,18,20)
AZJYARJSIVEGRF-UHFFFAOYSA-N
BrC1=CC=C(C=C1)C(=O)NCC[CH2-][Si+4]123[O-]CC[N]1(CC[O-]2)CC[O-]3
C16H23BrN2O4Si
null
null
1-{3-[(4-bromophenyl)formamido]propan-1-uid-1-yl}-2λ³,8λ³,9λ³-trioxa-5λ⁵-aza-1λ¹-silatricyclo[3.3.3.0¹,⁵]undecane-1,1,1,1-tetraium-2,8,9-triid-5-yl
null
null
null
InChI=1S/C21H24Cl3NO9/c1-11(26)30-16-15(10-29-9-14-7-5-4-6-8-14)33-19(34-20(25)21(22,23)24)18(32-13(3)28)17(16)31-12(2)27/h4-8,15-19,25H,9-10H2,1-3H3/t15-,16+,17+,18-,19+/m1/s1
AZKAYLMRACTTIX-SPOLIRPYSA-N
CC(=O)O[C@H]1[C@@H](COCC2=CC=CC=C2)O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H]1OC(C)=O
C21H24Cl3NO9
CC(=O)OC1C(COCC2=CC=CC=C2)OC(OC(=N)C(Cl)(Cl)Cl)C(OC(C)=O)C1OC(C)=O
null
(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(benzyloxy)methyl]-2-[(2,2,2-trichloroethanimidoyl)oxy]oxan-3-yl acetate
null
null
null
InChI=1S/C20H23Cl2FN2O4/c1-5-12(2)20(3,4)17-16(18(21)24-25-19(17)22)14-7-6-13(8-15(14)23)29-11-28-10-27-9-26/h5-8,26H,9-11H2,1-4H3
AZKBPBZBVJXTHY-UHFFFAOYSA-N
CC=C(C)C(C)(C)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(OCOCOCO)C=C1
C20H23Cl2FN2O4
null
null
[({4-[3,6-dichloro-5-(2,3-dimethylpent-3-en-2-yl)pyridazin-4-yl]-3-fluorophenoxy}methoxy)methoxy]methanol
null
null
null
InChI=1S/C75H120N18O25/c1-16-37(12)58(72(114)86-48(26-42-29-78-31-79-42)64(106)80-38(13)61(103)88-55(34(6)7)70(112)85-46(23-32(2)3)65(107)84-50(28-54(101)102)68(110)92-59(39(14)95)73(115)87-51(75(117)118)24-33(4)5)91-67(109)49(27-52(77)98)83-66(108)47(25-41-17-19-43(97)20-18-41)82-63(105)45(21-22-53(99)100)81-69(111)56...
AZKCJVJYJFQILH-RSMBUESGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
C75H120N18O25
CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCC(O)=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(C)O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(O)=O
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-(1H...
null
null
null
InChI=1S/C34H30F5N5O4/c1-4-22-8-5-9-23(17-22)19-47-40-31(24-10-6-11-26(18-24)32(35)36)25-14-15-29(21(2)16-25)46-20-27-28(44-33(45)43(3)41-42-44)12-7-13-30(27)48-34(37,38)39/h5-18,32H,4,19-20H2,1-3H3
AZKGKTCZIZZOLA-UHFFFAOYSA-N
CCC1=CC=CC(CON=C(C2=CC(=CC=C2)C(F)F)C2=CC(C)=C(OCC3=C(C=CC=C3OC(F)(F)F)N3N=NN(C)C3=O)C=C2)=C1
C34H30F5N5O4
null
null
1-{2-[(4-{[3-(difluoromethyl)phenyl]({[(3-ethylphenyl)methoxy]imino})methyl}-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H12ClNOS.ClH/c1-8(2)13-9-5-3-4-6-10(9)15-11(14)7-12;/h3-6H,7H2,1-2H3;1H
AZKLZLMIHUASSU-UHFFFAOYSA-N
Cl.CC(C)=NC1=C(SC(=O)CCl)C=CC=C1
C11H13Cl2NOS
null
null
2-chloro-1-({2-[(propan-2-ylidene)amino]phenyl}sulfanyl)ethan-1-one hydrochloride
null
null
null
InChI=1S/C33H29P2.BrH/c1-5-17-30(18-6-1)34(31-19-7-2-8-20-31)25-28-15-13-14-16-29(28)26-35(27-34,32-21-9-3-10-22-32)33-23-11-4-12-24-33;/h1-24,27H,25-26H2;1H/q+1;/p-1
AZKMPJFWRYUFKY-UHFFFAOYSA-M
[Br-].C1C2=CC=CC=C2C[P](=C[P+]1(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C33H29BrP2
null
null
2,2,4,4-tetraphenyl-2,5-dihydro-1H-2λ⁵,4λ⁵-benzodiphosphepin-2-ylium bromide
null
null
null