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chemical-structure

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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/C21H13BrF6N4O3/c22-15-4-2-1-3-11(15)9-34-10-32-18(31-35-19(32)33)17-29-8-16(30-17)12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h1-8H,9-10H2,(H,29,30)
AWNXHMSXXQBHOD-UHFFFAOYSA-N
FC(F)(F)C1=CC(=CC(=C1)C1=CN=C(N1)C1=NOC(=O)N1COCC1=C(Br)C=CC=C1)C(F)(F)F
C21H13BrF6N4O3
null
null
3-{5-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-4-{[(2-bromophenyl)methoxy]methyl}-4,5-dihydro-1,2,4-oxadiazol-5-one
null
null
null
InChI=1S/C17H13F8NO3S/c1-9-7-26-8-13(30(2,27)28)14(9)15(19,20)6-10-3-4-12(11(18)5-10)29-17(24,25)16(21,22)23/h3-5,7-8H,6H2,1-2H3
AWOBKLCOFKTWBV-UHFFFAOYSA-N
CC1=C(C(=CN=C1)[S](C)(=O)=O)C(F)(F)CC1=CC(F)=C(OC(F)(F)C(F)(F)F)C=C1
C17H13F8NO3S
null
null
4-{1,1-difluoro-2-[3-fluoro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl}-3-methanesulfonyl-5-methylpyridine
null
null
null
InChI=1S/C5H9N.4C3H9P.CO.Mo/c1-5(2,3)6-4;4*1-4(2)3;1-2;/h1-3H3;4*1-3H3;;
AWOCNXOAHQDLMQ-UHFFFAOYSA-N
CC(C)(C)[N+]#[C-][Mo](C#[O])([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
C18H45MoNOP4
null
null
null
null
null
null
InChI=1S/C22H23FN4O.C10H11N3OS/c1-4-15-8-10-16(11-9-15)17-12-27-14(3)25-26-21(27)20(17)22(28)24-19-7-5-6-18(23)13(19)2;1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h5-11,17,20H,4,12H2,1-3H3,(H,24,28);3-6H,1-2H3,(H,11,14)
AWOHFXVPWSVXJO-UHFFFAOYSA-N
CNC(=O)N(C)C1=NC2=CC=CC=C2S1.CCC1=CC=C(C=C1)C1CN2C(C)=NN=C2C1C(=O)NC1=C(C)C(F)=CC=C1
C32H34FN7O2S
null
null
1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea; 6-(4-ethylphenyl)-N-(3-fluoro-2-methylphenyl)-3-methyl-5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxamide
null
null
null
InChI=1S/C18H16Br2F3N3O2S/c1-2-24-16(27)17(28)26-25-15(11-5-8-13(19)14(20)9-11)10-3-6-12(7-4-10)29-18(21,22)23/h3-9,15,25H,2H2,1H3,(H,24,27)(H,26,28)
AWOKSMQKPKAUFA-UHFFFAOYSA-N
CCNC(=O)C(=O)NNC(C1=CC=C(SC(F)(F)F)C=C1)C1=CC(Br)=C(Br)C=C1
C18H16Br2F3N3O2S
null
null
1-{N'-[(3,4-dibromophenyl)({4-[(trifluoromethyl)sulfanyl]phenyl})methyl]hydrazinecarbonyl}-N-ethylformamide
null
null
null
InChI=1S/C57H35N3O/c1-2-10-36(11-3-1)43-25-26-46-32-47(28-27-45(46)31-43)51-34-49(35-53-54(51)50-16-8-9-17-52(50)61-53)57-59-55(58-56(60-57)48-29-21-38-13-5-7-15-42(38)33-48)40-22-18-39(19-23-40)44-24-20-37-12-4-6-14-41(37)30-44/h1-35H
AWOMXPDFKSGEQM-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=C(C=C12)C1=NC(=NC(=N1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC2=C(C=C1)C=C(C=C2)C1=CC=CC=C1
C57H35N3O
null
null
2-(naphthalen-2-yl)-4-[4-(naphthalen-2-yl)phenyl]-6-[3-(6-phenylnaphthalen-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl]-1,3,5-triazine
null
null
null
InChI=1S/C17H11BrN4O2/c1-10-15(23)22-14-5-3-2-4-13(14)16(24)21(17(22)20-19-10)12-8-6-11(18)7-9-12/h2-9H,1H3
AWONYXMWQODBLL-UHFFFAOYSA-N
CC1=NN=C2N(C3=CC=C(Br)C=C3)C(=O)C3=CC=CC=C3N2C1=O
C17H11BrN4O2
null
null
5-(4-bromophenyl)-2-methyl-1H,5H,6H-[1,2,4]triazino[4,3-a]quinazoline-1,6-dione
null
null
null
InChI=1S/C18H15BrF3N3O6/c1-25-16(27)12(13(15(24-25)29-2)31-17(28)30-9-4-5-9)14(26)23-11-7-8(18(20,21)22)3-6-10(11)19/h3,6-7,9H,4-5H2,1-2H3,(H,23,26)
AWOQLFSFMKORAS-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(C(=O)NC2=CC(=CC=C2Br)C(F)(F)F)=C1OC(=O)OC1CC1
C18H15BrF3N3O6
null
null
5-{[2-bromo-5-(trifluoromethyl)phenyl]carbamoyl}-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl cyclopropyl carbonate
null
null
null
InChI=1S/C16H19ClN8O6S/c1-7-8(2)31-23-13(30-7)11-12(17)22-25(6-29-5)14(11)32(27,28)24-16(26)21-15-19-9(3)18-10(4)20-15/h8H,1,6H2,2-5H3,(H2,18,19,20,21,24,26)
AWORKTXWYNAFBN-UHFFFAOYSA-N
COCN1N=C(Cl)C(=C1[S](=O)(=O)NC(=O)NC1=NC(C)=NC(C)=N1)C1=NOC(C)C(=C)O1
C16H19ClN8O6S
null
null
3-{[3-chloro-1-(methoxymethyl)-4-(6-methyl-5-methylidene-5,6-dihydro-1,4,2-dioxazin-3-yl)-1H-pyrazol-5-yl]sulfonyl}-1-(4,6-dimethyl-1,3,5-triazin-2-yl)urea
null
null
null
InChI=1S/C17H21NO3/c1-21-16-10-8-14(9-11-16)5-2-3-7-17(20)18-12-4-6-15(19)13-18/h2-3,5,7-11,15,19H,4,6,12-13H2,1H3/b5-2+,7-3+
AWORXCSWTQZYQF-WVORFHHMSA-N
COC1=CC=C(C=C1)/C=C/C=C/C(=O)N2CCCC(C2)O
C17H21NO3
COC1=CC=C(C=C1)C=CC=CC(=O)N2CCCC(C2)O
(2E,4E)-1-(3-hydroxypiperidin-1-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one
(2E,4E)-1-(3-hydroxypiperidin-1-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one
null
null
null
InChI=1S/C38H41FN8O5/c1-44(21-26-10-13-29(20-31(26)39)47-19-16-33(48)40-38(47)51)27-14-17-45(18-15-27)28-11-8-25(9-12-28)36(49)41-35-30-22-46(23-32(30)42-43-35)37(50)34(52-2)24-6-4-3-5-7-24/h3-13,20,27,34H,14-19,21-23H2,1-2H3,(H,40,48,51)(H2,41,42,43,49)/t34-/m1/s1
AWOXYZSTOYDHRX-UUWRZZSWSA-N
CN(CC1=C(C=C(C=C1)N2CCC(=O)NC2=O)F)C3CCN(CC3)C4=CC=C(C=C4)C(=O)NC5=NNC6=C5CN(C6)C(=O)[C@@H](C7=CC=CC=C7)OC
C38H41FN8O5
CN(CC1=C(C=C(C=C1)N2CCC(=O)NC2=O)F)C3CCN(CC3)C4=CC=C(C=C4)C(=O)NC5=NNC6=C5CN(C6)C(=O)C(C7=CC=CC=C7)OC
4-[4-[[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide
4-[4-({[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]methyl}(methyl)amino)piperidin-1-yl]-N-{5-[(2R)-2-methoxy-2-phenylacetyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
null
null
null
InChI=1S/C16H8Cl2F3NO5/c17-11-6-9(16(19,20)21)7-12(18)15(11)27-10-2-3-13(22(25)26)8(5-10)1-4-14(23)24/h1-7H,(H,23,24)
AWOYWVRFCGSIQE-UHFFFAOYSA-N
C1=CC(=C(C=C1OC2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C=CC(=O)O)[N+](=O)[O-]
C16H8Cl2F3NO5
C1=CC(=C(C=C1OC2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C=CC(=O)O)[N+](=O)[O-]
3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]prop-2-enoic acid
3-{5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl}prop-2-enoic acid
{"alternativeParents":["CHEMONTID:0002504","CHEMONTID:0000059","CHEMONTID:0002463","CHEMONTID:0004551","CHEMONTID:0000036","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002564","CHEMONTID:0004612","CHEMONTID:0001030","CHEMONTID:0003633","CHEMONTID:0001205","CHEMONTID:0001508","CHEMONTID:000113...
{"us":3}
null
InChI=1S/C19H19F4NO2S/c1-3-6-27-16-9-24-8-15(20)17(16)18(10-25-11-18)14-5-4-13(7-12(14)2)26-19(21,22)23/h4-5,7-9H,3,6,10-11H2,1-2H3
AWPDKNMUTJQHHT-UHFFFAOYSA-N
CCCSC1=CN=CC(F)=C1C1(COC1)C1=C(C)C=C(OC(F)(F)F)C=C1
C19H19F4NO2S
null
null
3-fluoro-4-{3-[2-methyl-4-(trifluoromethoxy)phenyl]oxetan-3-yl}-5-(propylsulfanyl)pyridine
null
null
null
InChI=1S/C21H23N9O3S/c1-5-32-19(18-23-11-10-15(12-22)24-18)25-26-20(33-6-2)34-13-16-14(3)8-7-9-17(16)30-21(31)29(4)27-28-30/h7-11H,5-6,13H2,1-4H3
AWPDXIUQLGUNKX-UHFFFAOYSA-N
CCOC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OCC)C1=NC=CC(=N1)C#N
C21H23N9O3S
null
null
ethyl 4-cyano-N-[ethoxy({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]pyrimidine-2-carbohydrazonate
null
null
null
InChI=1S/C35H59N11O14S/c1-16(2)12-22(33(57)44-21(10-11-61-5)31(55)39-14-26(49)41-18(4)35(59)60)46-32(56)20(7-9-25(38)48)42-27(50)15-40-30(54)19(6-8-24(37)47)43-34(58)23(13-28(51)52)45-29(53)17(3)36/h16-23H,6-15,36H2,1-5H3,(H2,37,47)(H2,38,48)(H,39,55)(H,40,54)(H,41,49)(H,42,50)(H,43,58)(H,44,57)(H,45,53)(H,46,56)(H,51,...
AWPFMMYWZPULCC-FQJIPJFPSA-N
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](C)C(O)=O
C35H59N11O14S
null
null
(3S)-3-[(2S)-2-aminopropanamido]-3-{[(1S)-3-carbamoyl-1-[({[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C18H29ClN4O7P2S/c1-27-31(25,28-2)15-10-23(11-16(15)32(26,29-3)30-4)17(24)9-21-22-18(20)33-12-13-5-7-14(19)8-6-13/h5-8,15-16,21H,9-12H2,1-4H3,(H2,20,22)/t15-,16-/m1/s1
AWPHJKDBTQOUMO-HZPDHXFCSA-N
CO[P](=O)(OC)[C@@H]1CN(C[C@H]1[P](=O)(OC)OC)C(=O)CNNC(=N)SCC1=CC=C(Cl)C=C1
C18H29ClN4O7P2S
COP(=O)(OC)C1CN(CC1P(=O)(OC)OC)C(=O)CNNC(=N)SCC1=CC=C(Cl)C=C1
null
dimethyl [(3R,4R)-1-(2-{[({[(4-chlorophenyl)methyl]sulfanyl}methanimidoyl)amino]amino}acetyl)-4-(dimethoxyphosphoryl)pyrrolidin-3-yl]phosphonate
null
null
null
InChI=1S/C16H13BrN2/c17-12-14-11-16(13-7-3-1-4-8-13)19(18-14)15-9-5-2-6-10-15/h1-11H,12H2
AWPOLAASHCZSOP-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NN2C3=CC=CC=C3)CBr
C16H13BrN2
C1=CC=C(C=C1)C2=CC(=NN2C3=CC=CC=C3)CBr
3-(bromomethyl)-1,5-diphenylpyrazole
3-(bromomethyl)-1,5-diphenyl-1H-pyrazole
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
{"ca":1,"de":1,"ep":2,"us":1}
null
InChI=1S/C22H22ClF3N4O6S.C20H14Cl2F2N2O3.C20H19F3N4O5S/c1-5-30-20(36-21(32)15-9-29(3)28-12(15)2)14(8-27-30)19(31)13-6-7-17(37(4,33)34)16(18(13)23)10-35-11-22(24,25)26;1-28-19-12(21)8-7-11(14(19)23)17-15(24)16(25)13(22)18(26-17)20(27)29-9-10-5-3-2-4-6-10;1-10-14(9-26(3)24-10)19(29)32-18-16(11(2)25-27(18)4)17(28)13-7-6-1...
AWPQVUBXPSFHEW-UHFFFAOYSA-N
COC1=C(Cl)C=CC(=C1F)C1=C(F)C(N)=C(Cl)C(=N1)C(=O)OCC1=CC=CC=C1.CN1C=C(C(=O)OC2=C(C(=O)C3=C(C=C(C=C3)C(F)(F)F)[S](C)(=O)=O)C(C)=NN2C)C(C)=N1.CCN1N=CC(C(=O)C2=C(Cl)C(COCC(F)(F)F)=C(C=C2)[S](C)(=O)=O)=C1OC(=O)C1=CN(C)N=C1C
C62H55Cl3F8N10O14S2
COC1=C(Cl)C=CC(=C1F)C1=C(F)C(N)=C(Cl)C(=N1)C(=O)OCC1=CC=CC=C1.CN1C=C(C(=O)OC2=C(C(=O)C3=C(C=C(C=C3)C(F)(F)F)S(C)(=O)=O)C(C)=NN2C)C(C)=N1.CCN1N=CC(C(=O)C2=C(Cl)C(COCC(F)(F)F)=C(C=C2)S(C)(=O)=O)=C1OC(=O)C1=CN(C)N=C1C
null
4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,3-dimethyl-1H-pyrazol-5-yl 1,3-dimethyl-1H-pyrazole-4-carboxylate; 4-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1-ethyl-1H-pyrazol-5-yl 1,3-dimethyl-1H-pyrazole-4-carboxylate; benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fl...
null
null
null
InChI=1S/C17H16ClFN2O2S/c1-2-9-21-16(22)15-14(13(18)10-24-15)23-17(21)20-8-7-11-3-5-12(19)6-4-11/h3-6,10H,2,7-9H2,1H3/b20-17+
AWPYEVBOZHSMIA-LVZFUZTISA-N
CCCN1C(=O)C2=C(O\C1=N\CCC1=CC=C(F)C=C1)C(Cl)=CS2
C17H16ClFN2O2S
null
null
(2E)-7-chloro-2-{[2-(4-fluorophenyl)ethyl]imino}-3-propyl-2H,3H,4H-thieno[2,3-e][1,3]oxazin-4-one
null
null
null
InChI=1S/C34H48O4/c1-21(2)11-18-38-29(37)31(5)13-12-30(4)14-16-33(7)26-10-9-23-22(3)28(36)25(35)19-24(23)32(26,6)15-17-34(33,8)27(30)20-31/h9-10,19,21,27,36H,11-18,20H2,1-8H3/t27-,30-,31-,32+,33-,34+/m1/s1
AWPZKHWYZPZQCX-SAQIBKBSSA-N
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OCCC(C)C)C)C)C)C)O
C34H48O4
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OCCC(C)C)C)C)C)C)O
3-methylbutyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
3-methylbutyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate
null
null
null
InChI=1S/C13H11Cl2N5/c14-11-2-1-10(5-12(11)15)20-7-9(18-8-20)6-19-4-3-17-13(19)16/h1-5,7-8H,6H2,(H2,16,17)
AWQAZKKHWZSGBS-UHFFFAOYSA-N
C1=CC(=C(C=C1N2C=C(N=C2)CN3C=CN=C3N)Cl)Cl
C13H11Cl2N5
C1=CC(=C(C=C1N2C=C(N=C2)CN3C=CN=C3N)Cl)Cl
1-[[1-(3,4-dichlorophenyl)imidazol-4-yl]methyl]imidazol-2-amine
1-{[1-(3,4-dichlorophenyl)-1H-imidazol-4-yl]methyl}-1H-imidazol-2-amine
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0001225","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002327","intermediateNodes":["CHEMONTID:0002310"],"kingdom":"CHEMONTID:0000000","molecula...
{"cn":1,"ep":2,"tw":1,"us":6,"wo":1}
null
InChI=1S/C22H41O6PS.K/c1-7-27-29(23,28-8-2)22(30(24,25)26)18-10-9-14-20(5)16-12-17-21(6)15-11-13-19(3)4;/h13-14,17,22H,7-12,15-16,18H2,1-6H3,(H,24,25,26);
AWQFCMZKUZVAJA-UHFFFAOYSA-N
[K].CCO[P](=O)(OCC)C(CCCC=C(C)CCC=C(C)CCC=C(C)C)[S](O)(=O)=O
C22H41KO6PS
null
null
1-(diethoxyphosphoryl)-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid potassium
null
null
null
InChI=1S/C14H4F8N4OS/c15-5-1-25-12(26-2-5)27-10-8(14(20,21)22)6(13(17,18)19)3-23-9(10)11-24-4-7(16)28-11/h1-4H
AWQFCWKJUDEURZ-UHFFFAOYSA-N
FC1=CN=C(S1)C1=C(OC2=NC=C(F)C=N2)C(=C(C=N1)C(F)(F)F)C(F)(F)F
C14H4F8N4OS
FC1=CN=C(S1)C1=C(OC2=NC=C(F)C=N2)C(=C(C=N1)C(F)(F)F)C(F)(F)F
null
5-fluoro-2-{[2-(5-fluoro-1,3-thiazol-2-yl)-4,5-bis(trifluoromethyl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C14H12O3/c15-9-10-6-7-12-13(8-10)17-14(16-12)11-4-2-1-3-5-11/h1-8,14-15H,9H2
AWQGPNVWWCQZSX-UHFFFAOYSA-N
C1=CC=C(C=C1)C2OC3=C(O2)C=C(C=C3)CO
C14H12O3
C1=CC=C(C=C1)C2OC3=C(O2)C=C(C=C3)CO
(2-phenyl-1,3-benzodioxol-5-yl)methanol
(2-phenyl-2H-1,3-benzodioxol-5-yl)methanol
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0000296","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substituents":["Benzodioxole...
{"gb":1,"nl":2,"se":1,"us":2}
null
InChI=1S/C24H29BrF3N3O9/c1-3-19(23(34)39-10-9-38-8-7-37-6-5-36-4-2)40-22(33)14-11-17(16(26)12-15(14)25)30-20(32)13-18(21(27)28)31(29)24(30)35/h11-13,19,21H,3-10,29H2,1-2H3
AWQKBVRLAXGHGH-UHFFFAOYSA-N
CCOCCOCCOCCOC(=O)C(CC)OC(=O)C1=C(Br)C=C(F)C(=C1)N1C(=O)C=C(C(F)F)N(N)C1=O
C24H29BrF3N3O9
null
null
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-{5-[3-amino-4-(difluoromethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-2-bromo-4-fluorobenzoyloxy}butanoate
null
null
null
InChI=1S/C21H16Cl2F3N5O4S/c1-30-20(32)31(29-28-30)14-5-4-6-15(33-2)11(14)9-35-16-8-13(22)10(7-12(16)21(24,25)26)19-27-18(34-3)17(23)36-19/h4-8H,9H2,1-3H3
AWQKMOPEMDCZPX-UHFFFAOYSA-N
COC1=C(Cl)SC(=N1)C1=CC(=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C21H16Cl2F3N5O4S
null
null
1-(2-{[5-chloro-4-(5-chloro-4-methoxy-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H13Br2F3N2O2/c19-6-16(26)27-5-4-10(11-2-1-3-14(21)18(11)23)12(7-24)13-8-25-9-15(22)17(13)20/h1-3,8-10,12H,4-6H2/t10-,12+/m1/s1
AWQMDRAEPAKRQF-XWJGPBAUSA-N
FC1=CC=CC([C@@H](CCOC(=O)CBr)[C@H](C#N)C2=CN=CC(F)=C2Br)=C1F
C18H13Br2F3N2O2
null
null
(3S,4S)-4-(4-bromo-5-fluoropyridin-3-yl)-4-cyano-3-(2,3-difluorophenyl)butyl 2-bromoacetate
null
null
null
InChI=1S/C23H21ClN6O3/c1-6-16-8-7-9-19(30-23(31)28(4)26-27-30)17(16)13-33-21-10-14(2)20(12-18(21)24)29-15(3)11-22(25-29)32-5/h1,7-12H,13H2,2-5H3
AWQNAEIYDUIXMX-UHFFFAOYSA-N
COC1=NN(C(C)=C1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1C
C23H21ClN6O3
null
null
1-(2-{[2-chloro-4-(3-methoxy-5-methyl-1H-pyrazol-1-yl)-5-methylphenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21F3N8OS3/c1-13-10-16(22(23,24)25)28-33(13)12-17(35)31-6-8-32(9-7-31)20-27-21(37-29-20)30(2)19(36)15-5-3-4-14(11-26)18(15)34/h3-5,10,34H,6-9,12H2,1-2H3
AWQOKYCAWALDPT-UHFFFAOYSA-N
CN(C(=S)C1=C(O)C(=CC=C1)C#N)C1=NC(=NS1)N1CCN(CC1)C(=S)CN1N=C(C=C1C)C(F)(F)F
C22H21F3N8OS3
CN(C(=S)C1=C(O)C(=CC=C1)C#N)C1=NC(=NS1)N1CCN(CC1)C(=S)CN1N=C(C=C1C)C(F)(F)F
null
3-cyano-2-hydroxy-N-methyl-N-[3-(4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}piperazin-1-yl)-1,2,4-thiadiazol-5-yl]benzene-1-carbothioamide
null
null
null
InChI=1S/C22H27IN2O4/c1-14(2)12-18(25-21(26)16-9-5-6-10-17(16)23)22(27)24-13-15-8-7-11-19(28-3)20(15)29-4/h5-11,14,18H,12-13H2,1-4H3,(H,24,27)(H,25,26)
AWQROPQLRGTSKA-UHFFFAOYSA-N
COC1=CC=CC(CNC(=O)C(CC(C)C)NC(=O)C2=C(I)C=CC=C2)=C1OC
C22H27IN2O4
null
null
N-[(2,3-dimethoxyphenyl)methyl]-2-[(2-iodophenyl)formamido]-4-methylpentanamide
null
null
null
InChI=1S/C18H17BrN4O/c1-11-7-12(2)23(10-11)17-16(6-5-15(22-17)13-3-4-13)24-18-20-8-14(19)9-21-18/h5-10,13H,3-4H2,1-2H3
AWQRPBDVRNYKPF-UHFFFAOYSA-N
CC1=CN(C(C)=C1)C1=C(OC2=NC=C(Br)C=N2)C=CC(=N1)C1CC1
C18H17BrN4O
null
null
5-bromo-2-{[6-cyclopropyl-2-(2,4-dimethyl-1H-pyrrol-1-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C30H31N7O2/c1-3-36-29(20-11-12-20)24(16-31)28(32-36)21-13-14-27(23(15-21)19-9-10-19)39-17-25-22(18-7-8-18)5-4-6-26(25)37-30(38)35(2)33-34-37/h4-6,13-15,18-20H,3,7-12,17H2,1-2H3
AWQVRRFQQQLMRR-UHFFFAOYSA-N
CCN1N=C(C(C#N)=C1C1CC1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C30H31N7O2
null
null
5-cyclopropyl-3-(3-cyclopropyl-4-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)-1-ethyl-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/2C26H31N5O4.H2O/c2*1-30(18-23(33)20-8-5-9-21(32)16-20)25(34)22-17-28-26(27-10-11-31-12-14-35-15-13-31)29-24(22)19-6-3-2-4-7-19;/h2*2-9,16-17,23,32-33H,10-15,18H2,1H3,(H,27,28,29);1H2
AWQVSLPPWVVWIA-UHFFFAOYSA-N
O.CN(CC(O)C1=CC(O)=CC=C1)C(=O)C1=CN=C(NCCN2CCOCC2)N=C1C1=CC=CC=C1.CN(CC(O)C1=CC(O)=CC=C1)C(=O)C1=CN=C(NCCN2CCOCC2)N=C1C1=CC=CC=C1
C52H64N10O9
null
null
bis(N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methyl-2-{[2-(morpholin-4-yl)ethyl]amino}-4-phenylpyrimidine-5-carboxamide) hydrate
null
null
null
InChI=1S/C20H28N2O/c1-3-4-8-23-13-14-9-17-16-6-5-7-18-20(16)15(11-21-18)10-19(17)22(2)12-14/h5-7,11,14,17,19,21H,3-4,8-10,12-13H2,1-2H3/t14-,17-,19-/m1/s1
AWQXPDGUTADXLG-LSBZLQRGSA-N
[H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@@H](COCCCC)CN2C
C20H28N2O
null
null
(2R,4R,7R)-4-(butoxymethyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraene
null
null
null
InChI=1S/C19H14O4/c20-15-10-17(22)19(18(23)11-15)16(21)8-6-12-5-7-13-3-1-2-4-14(13)9-12/h1-11,20,22-23H/b8-6+
AWRCAQLFKDMFHJ-SOFGYWHQSA-N
OC1=CC(O)=C(C(=O)\C=C\C2=CC3=C(C=CC=C3)C=C2)C(O)=C1
C19H14O4
OC1=CC(O)=C(C(=O)C=CC2=CC3=C(C=CC=C3)C=C2)C(O)=C1
null
(2E)-3-(naphthalen-2-yl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C13H13ClN2O7/c1-13(2,11(18)19)7-5-8(15-23-7)16-9(22-12(20)21-3)4-6(14)10(16)17/h4-5,9H,1-3H3,(H,18,19)
AWRCCRHZCXLTPA-UHFFFAOYSA-N
COC(=O)OC1C=C(Cl)C(=O)N1C1=NOC(=C1)C(C)(C)C(O)=O
C13H13ClN2O7
null
null
2-(3-{3-chloro-5-[(methoxycarbonyl)oxy]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}-1,2-oxazol-5-yl)-2-methylpropanoic acid
null
null
null
InChI=1S/C16H18N2O5S/c1-17-13-6-3-2-5-11(13)9-12-14(17)10-15(19)18(16(12)20)7-4-8-24(21,22)23/h2-3,5-6,10,12H,4,7-9H2,1H3,(H,21,22,23)
AWRDPDKUBODTRN-UHFFFAOYSA-N
CN1C2=CC(=O)N(CCC[S](O)(=O)=O)C(=O)C2CC2=CC=CC=C12
C16H18N2O5S
null
null
3-{5-methyl-1,3-dioxo-1H,2H,3H,5H,10H,10aH-benzo[b]1,6-naphthyridin-2-yl}propane-1-sulfonic acid
null
null
null
InChI=1S/C20H15Cl2F3N6O3/c1-11(32)31(29-17(33)2-4-26)15-3-5-27-16(9-15)30-10-19(20(23,24)25,28-18(30)34)12-6-13(21)8-14(22)7-12/h3,5-9H,2,10H2,1H3,(H,28,34)(H,29,33)
AWRFACMJZSNBBI-UHFFFAOYSA-N
CC(=O)N(NC(=O)CC#N)C1=CC=NC(=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C20H15Cl2F3N6O3
null
null
N'-(2-cyanoacetyl)-N-{2-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]pyridin-4-yl}acetohydrazide
null
null
null
InChI=1S/C28H27N5O2S2/c1-17(22-8-9-29-18(2)31-22)30-19-6-7-24-26(14-19)36-25-5-3-4-21(28(25)37-24)23-15-20(16-27(34)32-23)33-10-12-35-13-11-33/h3-9,14-17,30H,10-13H2,1-2H3,(H,32,34)/t17-/m1/s1
AWRGIYZNULEQFI-QGZVFWFLSA-N
C[C@@H](NC1=CC=C2SC3=C(C=CC=C3SC2=C1)C1=CC(=CC(=O)N1)N1CCOCC1)C1=NC(C)=NC=C1
C28H27N5O2S2
null
null
6-(7-{[(1R)-1-(2-methylpyrimidin-4-yl)ethyl]amino}thianthren-1-yl)-4-(morpholin-4-yl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C22H22F3N7O2/c1-4-6-20-26-13-31(27-20)15-9-10-19(17(11-15)22(23,24)25)34-12-16-14(2)7-5-8-18(16)32-21(33)30(3)28-29-32/h5,7-11,13H,4,6,12H2,1-3H3
AWRICWIWNOJZBG-UHFFFAOYSA-N
CCCC1=NN(C=N1)C1=CC(=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C22H22F3N7O2
null
null
1-methyl-4-(3-methyl-2-{[4-(3-propyl-1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H20FN5O/c23-19-8-10-20(11-9-19)29-27-22(14-28-16-24-15-26-28)21-12-7-18(13-25-21)6-5-17-3-1-2-4-17/h7-13,15-17H,1-4,14H2
AWRLBWFQISINEY-UHFFFAOYSA-N
FC1=CC=C(ON=C(CN2C=NC=N2)C2=CC=C(C=N2)C#CC2CCCC2)C=C1
C22H20FN5O
FC1=CC=C(ON=C(CN2C=NC=N2)C2=CC=C(C=N2)C#CC2CCCC2)C=C1
null
{1-[5-(2-cyclopentylethynyl)pyridin-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethylidene}(4-fluorophenoxy)amine
null
null
null
InChI=1S/C23H30F3N5O/c1-4-6-15-12-31(13-16(29-15)11-14(2)3)19-9-8-18(23(24,25)26)20(30-19)21(32)17-7-5-10-28-22(17)27/h5,7-10,14-16,29H,4,6,11-13H2,1-3H3,(H2,27,28)/t15-,16-/m0/s1
AWRNUKDEFUHMJR-HOTGVXAUSA-N
CCC[C@H]1CN(C[C@H](CC(C)C)N1)C1=NC(C(=O)C2=C(N)N=CC=C2)=C(C=C1)C(F)(F)F
C23H30F3N5O
CCCC1CN(CC(CC(C)C)N1)C1=NC(C(=O)C2=C(N)N=CC=C2)=C(C=C1)C(F)(F)F
(2-aminopyridin-3-yl)-[6-[(3S,5S)-3-(2-methylpropyl)-5-propylpiperazin-1-yl]-3-(trifluoromethyl)pyridin-2-yl]methanone
3-{6-[(3S,5S)-3-(2-methylpropyl)-5-propylpiperazin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonyl}pyridin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001322","CHEMONTID:0003901","CHEMONTID:0003670","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"us":9}
null
InChI=1S/C16H16ClN7O3S/c1-9(13-22-15(18)23-24(13)16-19-4-3-5-20-16)21-14(25)10-6-11(17)8-12(7-10)28(2,26)27/h3-9H,1-2H3,(H2,18,23)(H,21,25)
AWROPECTWZWTSX-UHFFFAOYSA-N
CC(C1=NC(=NN1C2=NC=CC=N2)N)NC(=O)C3=CC(=CC(=C3)Cl)S(=O)(=O)C
C16H16ClN7O3S
CC(C1=NC(=NN1C2=NC=CC=N2)N)NC(=O)C3=CC(=CC(=C3)Cl)S(=O)(=O)C
N-[1-(5-amino-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-chloro-5-methylsulfonylbenzamide
N-{1-[3-amino-1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3-chloro-5-methanesulfonylbenzamide
null
null
null
InChI=1S/C22H33N5O2/c1-5-26-10-9-18-7-6-8-21(20(18)16-26)23-14-22(28)27(12-11-25(3)4)15-19-13-17(2)29-24-19/h6-8,13,23H,5,9-12,14-16H2,1-4H3
AWRRIVRROCLLOJ-UHFFFAOYSA-N
CCN1CCC2=C(C1)C(=CC=C2)NCC(=O)N(CCN(C)C)CC3=NOC(=C3)C
C22H33N5O2
CCN1CCC2=C(C1)C(=CC=C2)NCC(=O)N(CCN(C)C)CC3=NOC(=C3)C
N-[2-(dimethylamino)ethyl]-2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
N-[2-(dimethylamino)ethyl]-2-[(2-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)amino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
null
null
null
InChI=1S/C46H72N4O4/c51-43-31-19-7-8-20-32-44(52)48-36-24-10-4-6-22-34-46(54)50(40-42-29-17-14-18-30-42)38-26-12-2-1-11-25-37-49(39-41-27-15-13-16-28-41)45(53)33-21-5-3-9-23-35-47-43/h13-18,27-30H,1-12,19-26,31-40H2,(H,47,51)(H,48,52)
AWRTUGNCKRSHDW-UHFFFAOYSA-N
O=C1CCCCCCC(=O)NCCCCCCCC(=O)N(CC2=CC=CC=C2)CCCCCCCCN(CC2=CC=CC=C2)C(=O)CCCCCCCN1
C46H72N4O4
O=C1CCCCCCC(=O)NCCCCCCCC(=O)N(CC2=CC=CC=C2)CCCCCCCCN(CC2=CC=CC=C2)C(=O)CCCCCCCN1
19,28-dibenzyl-1,10,19,28-tetrazacyclohexatriacontane-2,9,18,29-tetrone
19,28-dibenzyl-1,10,19,28-tetraazacyclohexatriacontane-2,9,18,29-tetrone
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000064","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C29H32ClN5O5S2/c1-38-24-8-5-11-31-28(24)39-17-26(36)35-12-9-19(10-13-35)29-32-23(18-41-29)22-16-25(40-33-22)27-20(30)6-4-7-21(27)34-42(37)14-2-3-15-42/h4-8,11,18-19,25H,2-3,9-10,12-17H2,1H3
AWRXJSXFBVIYIT-UHFFFAOYSA-N
COC1=C(OCC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NOC(C2)C2=C(C=CC=C2Cl)N=[S]2(=O)CCCC2)N=CC=C1
C29H32ClN5O5S2
null
null
1-[(3-chloro-2-{3-[2-(1-{2-[(3-methoxypyridin-2-yl)oxy]acetyl}piperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl}phenyl)imino]-1λ⁶-thiolan-1-one
null
null
null
InChI=1S/C22H19N3O7S/c1-29-15-3-2-13-19(33-22(24-13)25-10-4-11(25)8-30-7-10)18(15)20(26)23-14-6-17-16(31-9-32-17)5-12(14)21(27)28/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,23,26)(H,27,28)
AWRYDYNFCWFBOO-UHFFFAOYSA-N
COC1=C(C2=C(C=C1)N=C(S2)N3C4CC3COC4)C(=O)NC5=CC6=C(C=C5C(=O)O)OCO6
C22H19N3O7S
COC1=C(C2=C(C=C1)N=C(S2)N3C4CC3COC4)C(=O)NC5=CC6=C(C=C5C(=O)O)OCO6
6-[[6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carbonyl]amino]-1,3-benzodioxole-5-carboxylic acid
6-(6-methoxy-2-{3-oxa-6-azabicyclo[3.1.1]heptan-6-yl}-1,3-benzothiazole-7-amido)-2H-1,3-benzodioxole-5-carboxylic acid
null
null
null
InChI=1S/C26H27N5O3S2/c1-4-34-26(32)31-36(3,33)21-13-11-20(12-14-21)29-25-28-17-22(23-6-5-15-35-23)24(30-25)27-16-19-9-7-18(2)8-10-19/h5-15,17H,4,16H2,1-3H3,(H2,27,28,29,30)
AWSBTKQBEFIOQM-UHFFFAOYSA-N
CCOC(=O)N=S(=O)(C)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=CC=C(C=C3)C)C4=CC=CS4
C26H27N5O3S2
CCOC(=O)N=S(=O)(C)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=CC=C(C=C3)C)C4=CC=CS4
ethyl N-[methyl-[4-[[4-[(4-methylphenyl)methylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-oxo-lambda6-sulfanylidene]carbamate
ethyl N-[methyl({4-[(4-{[(4-methylphenyl)methyl]amino}-5-(thiophen-2-yl)pyrimidin-2-yl)amino]phenyl})oxo-λ⁶-sulfanylidene]carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0001091","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Benzylamine","An...
{"us":2}
null
InChI=1S/C25H32O5/c1-14-7-6-9-24(17(14)8-10-22(3,4)28)21(27)29-20-13-23(5)18-11-19(26)15(2)16(18)12-25(20,24)30-23/h7-8,10,17-18,20,28H,6,9,11-13H2,1-5H3/b10-8+/t17-,18-,20+,23-,24+,25-/m1/s1
AWSCACFGQHHOIL-CCVCWYIMSA-N
[H][C@]12C[C@@]3(C)O[C@@]1(CC1=C(C)C(=O)C[C@@]31[H])[C@]1(CCC=C(C)[C@H]1\C=C\C(C)(C)O)C(=O)O2
C25H32O5
[H]C12CC3(C)OC1(CC1=C(C)C(=O)CC31[H])C1(CCC=C(C)C1C=CC(C)(C)O)C(=O)O2
null
(1R,1'S,2R,7'R,8'R,10'S)-2-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-3,4',8'-trimethyl-11',14'-dioxaspiro[cyclohexane-1,13'-tetracyclo[6.5.1.0¹,¹⁰.0³,⁷]tetradecane]-3,3'-diene-5',12'-dione
null
null
null
InChI=1S/C12H11F3O/c1-8-2-3-9-6-10(12(13,14)15)4-5-11(9)16-7-8/h4-6H,1-3,7H2
AWSFQGNTLVNSRI-UHFFFAOYSA-N
FC(F)(F)C1=CC=C2OCC(=C)CCC2=C1
C12H11F3O
null
null
3-methylidene-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepine
null
null
null
InChI=1S/C12H16N4.C2H4O2/c1-8-3-5-10(6-4-8)11-7-9(2)15-16(11)12(13)14;1-2(3)4/h3-6,11H,7H2,1-2H3,(H3,13,14);1H3,(H,3,4)
AWSGXEUEZCSXBB-UHFFFAOYSA-N
CC1=N[N+](=C(N)N)C(C1)C2=CC=C(C=C2)C.CC(=O)[O-]
C14H20N4O2
CC1=N[N+](=C(N)N)C(C1)C2=CC=C(C=C2)C.CC(=O)[O-]
[5-methyl-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-2-ylidene]methanediamine acetate
3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carboximidamide; acetic acid
{"alternativeParents":["CHEMONTID:0000088","CHEMONTID:0003295","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003152","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"CHEMONTID:0001091","intermediateNodes":[...
null
null
InChI=1S/C13H13N2O4P.Na/c1-10-6-7-11-4-2-5-12(13(11)15-10)19-20(16,17)18-9-3-8-14;/h2,4-7H,3,9H2,1H3,(H,16,17);
AWSKZUDCNIFZGM-UHFFFAOYSA-N
[Na].CC1=NC2=C(C=CC=C2O[P](O)(=O)OCCC#N)C=C1
C13H13N2NaO4P
null
null
(2-cyanoethoxy)[(2-methylquinolin-8-yl)oxy]phosphinic acid sodium
null
null
null
InChI=1S/C28H31ClN4O3/c1-4-36-27(35)24-23-12-15-32(26(34)25(23)33(31-24)22-7-5-6-20(29)16-22)21-10-8-19(9-11-21)28(13-14-28)17-30-18(2)3/h5-11,16,18,30H,4,12-15,17H2,1-3H3
AWSLEOUDHTUFBU-UHFFFAOYSA-N
CCOC(=O)C1=NN(C2=C1CCN(C2=O)C1=CC=C(C=C1)C1(CNC(C)C)CC1)C1=CC(Cl)=CC=C1
C28H31ClN4O3
null
null
ethyl 1-(3-chlorophenyl)-7-oxo-6-[4-(1-{[(propan-2-yl)amino]methyl}cyclopropyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate
null
null
null
InChI=1S/C13H9ClF3NO2S2/c1-22(19)11-7-18-6-10(14)12(11)20-8-3-2-4-9(5-8)21-13(15,16)17/h2-7H,1H3
AWSOVMSRZKZRTN-UHFFFAOYSA-N
C[S](=O)C1=CN=CC(Cl)=C1OC1=CC(SC(F)(F)F)=CC=C1
C13H9ClF3NO2S2
CS(=O)C1=CN=CC(Cl)=C1OC1=CC(SC(F)(F)F)=CC=C1
null
3-chloro-5-methanesulfinyl-4-{3-[(trifluoromethyl)sulfanyl]phenoxy}pyridine
null
null
null
InChI=1S/C15H21N5O3S.2ClH/c1-11-8-14(24-17-11)16-15(21)13-9-12(19(22)23)10-18(13)6-5-7-20(2,3)4;;/h8-10H,5-7H2,1-4H3;2*1H
AWSPLNXCEDJXCS-UHFFFAOYSA-N
Cl.[Cl-].CC1=NSC(NC(=O)C2=CC(=CN2CCC[N+](C)(C)C)[N](=O)=O)=C1
C15H23Cl2N5O3S
null
null
trimethyl(3-{2-[(3-methyl-1,2-thiazol-5-yl)carbamoyl]-4-nitro-1H-pyrrol-1-yl}propyl)azanium hydrochloride chloride
null
null
null
InChI=1S/C23H19F4N7O3/c1-12(35)21-20(23(25,26)27)17(7-9-28-21)33-10-8-18(29-33)37-11-14-16(34-22(36)32(2)30-31-34)6-5-15(24)19(14)13-3-4-13/h5-10,13H,3-4,11H2,1-2H3
AWSSRIYWBDCSCJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC=NC(C(C)=O)=C2C(F)(F)F)C(C2CC2)=C(F)C=C1
C23H19F4N7O3
null
null
1-{2-[({1-[2-acetyl-3-(trifluoromethyl)pyridin-4-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-cyclopropyl-4-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H35NO6/c1-29-20-9-7-8-19(16-20)18-32-23-17-22(27)25(26-12-14-31-15-13-26)21(23)10-5-3-4-6-11-24(28)30-2/h3,5,7-9,16,21,23,25H,4,6,10-15,17-18H2,1-2H3/b5-3-/t21-,23-,25+/m1/s1
AWSWXPIECUTHBI-YZFDXXSBSA-N
COC(=O)CCC\C=C/C[C@@H]1[C@@H](CC(=O)[C@H]1N1CCOCC1)OCC1=CC(OC)=CC=C1
C25H35NO6
COC(=O)CCCC=CCC1C(CC(=O)C1N1CCOCC1)OCC1=CC(OC)=CC=C1
null
methyl (5Z)-7-[(1S,2S,5R)-5-[(3-methoxyphenyl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-5-enoate
null
null
null
InChI=1S/C22H16Cl2F6N4O5/c1-5-6-11-14(9-31)33-34(15-12(23)7-10(8-13(15)24)21(25,26)27)16(11)32-18(36)39-19(2,3)38-17(35)20(4,37)22(28,29)30/h7-8,37H,1-4H3,(H,32,36)
AWSXAOLFGDLEBI-UHFFFAOYSA-N
CC#CC1=C(NC(=O)OC(C)(C)OC(=O)C(C)(O)C(F)(F)F)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C22H16Cl2F6N4O5
CC#CC1=C(NC(=O)OC(C)(C)OC(=O)C(C)(O)C(F)(F)F)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
null
2-[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl}carbamoyl)oxy]propan-2-yl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
null
null
null
InChI=1S/C21H20F2N6O2S/c1-4-32-20-24-13(2)11-28(20)14-8-9-19(17(23)10-14)31-12-15-16(22)6-5-7-18(15)29-21(30)27(3)25-26-29/h5-11H,4,12H2,1-3H3
AWSXHGDLUWNKPG-UHFFFAOYSA-N
CCSC1=NC(C)=CN1C1=CC(F)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C21H20F2N6O2S
null
null
1-[2-({4-[2-(ethylsulfanyl)-4-methyl-1H-imidazol-1-yl]-2-fluorophenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H41NO4/c1-20(2)30(21(3)4)17-16-25(24-12-10-9-11-13-24)26-18-23(19-33-22(5)31)14-15-27(26)34-28(32)29(6,7)8/h9-15,18,20-21,25H,16-17,19H2,1-8H3
AWTGTSYTZIFAQF-UHFFFAOYSA-N
CC(C)N(CCC(C1=CC=CC=C1)C1=C(OC(=O)C(C)(C)C)C=CC(COC(C)=O)=C1)C(C)C
C29H41NO4
CC(C)N(CCC(C1=CC=CC=C1)C1=C(OC(=O)C(C)(C)C)C=CC(COC(C)=O)=C1)C(C)C
[4-(acetyloxymethyl)-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl] 2,2-dimethylpropanoate
4-[(acetyloxy)methyl]-2-{3-[bis(propan-2-yl)amino]-1-phenylpropyl}phenyl 2,2-dimethylpropanoate
null
{"ep":2,"nl":2,"no":2,"us":11,"wo":1}
null
InChI=1S/C24H34N4O4/c1-16(2)32-21-14-17(18-10-12-22(29)28(4)15-18)9-11-19(21)23(30)27-20(24(31)26-3)8-6-5-7-13-25/h9-12,14-16,20H,5-8,13,25H2,1-4H3,(H,26,31)(H,27,30)
AWTHAWAFXZPIJD-UHFFFAOYSA-N
CNC(=O)C(CCCCCN)NC(=O)C1=C(OC(C)C)C=C(C=C1)C1=CN(C)C(=O)C=C1
C24H34N4O4
CNC(=O)C(CCCCCN)NC(=O)C1=C(OC(C)C)C=C(C=C1)C1=CN(C)C(=O)C=C1
null
7-amino-N-methyl-2-{[4-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(propan-2-yloxy)phenyl]formamido}heptanamide
null
null
null
InChI=1S/C36H46N4O5/c1-5-9-12-26-17-19-37-36(38-26)40(27(10-6-2)11-7-3)32(41)23-39-22-29(25-14-13-24-18-20-44-31(24)21-25)33(35(42)43)34(39)30-16-15-28(8-4)45-30/h13-21,27,29,33-34H,5-12,22-23H2,1-4H3,(H,42,43)/t29-,33-,34+/m1/s1
AWTHYQJJLMNHCH-SJZCYFJVSA-N
CCCCC1=NC(=NC=C1)N(C(CCC)CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)O1)C(O)=O)C1=CC=C2C=COC2=C1
C36H46N4O5
null
null
(2R,3R,4S)-4-(1-benzofuran-6-yl)-1-{[(4-butylpyrimidin-2-yl)(heptan-4-yl)carbamoyl]methyl}-2-(5-ethylfuran-2-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C24H25N5O3S2/c1-14(2)17-9-10-21-18(11-12-33-21)22(17)25-23(34-16(4)30)32-13-19-15(3)7-6-8-20(19)29-24(31)28(5)26-27-29/h6-12,14H,13H2,1-5H3
AWTJKLDGYNTUFL-UHFFFAOYSA-N
CC(C)C1=CC=C2SC=CC2=C1N=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)SC(C)=O
C24H25N5O3S2
null
null
1-(2-{[(acetylsulfanyl)({[5-(propan-2-yl)-1-benzothiophen-4-yl]imino})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H9NO.C5H9NO4/c12-10-6-9(7-11-10)8-4-2-1-3-5-8;6-3(5(9)10)1-2-4(7)8/h1-5,7H,6H2,(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
AWTPPMPPJXUDLB-HVDRVSQOSA-N
N[C@@H](CCC(O)=O)C(O)=O.O=C1CC(=CN1)C1=CC=CC=C1
C15H18N2O5
null
null
(2S)-2-aminopentanedioic acid; 4-phenyl-2,3-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C46H29F10N/c47-36-34(37(48)41(52)44(55)40(36)51)26-5-11-32-30(16-26)31-17-27(35-38(49)42(53)45(56)43(54)39(35)50)6-12-33(31)57(32)29-9-3-25(4-10-29)24-1-7-28(8-2-24)46-18-21-13-22(19-46)15-23(14-21)20-46/h1-12,16-17,21-23H,13-15,18-20H2
AWTSCGVWTPWCGG-UHFFFAOYSA-N
FC1=C(F)C(F)=C(C2=CC=C3N(C4=CC=C(C=C4C3=C2)C2=C(F)C(F)=C(F)C(F)=C2F)C2=CC=C(C=C2)C2=CC=C(C=C2)C23CC4CC(CC(C4)C2)C3)C(F)=C1F
C46H29F10N
null
null
9-[4'-(adamantan-1-yl)-[1,1'-biphenyl]-4-yl]-3,6-bis(2,3,4,5,6-pentafluorophenyl)-9H-carbazole
null
null
null
InChI=1S/C29H13Cl3F7N3O2/c30-17-5-3-15(4-6-17)28(36,29(37,38)39)16-8-19(31)25(20(32)9-16)42-26(43)13-1-2-14(12-40)23(7-13)41-27(44)24-21(34)10-18(33)11-22(24)35/h1-11H,(H,41,44)(H,42,43)
AWTVMSHMIOBKAO-UHFFFAOYSA-N
C1=CC(=CC=C1C(C2=CC(=C(C(=C2)Cl)NC(=O)C3=CC(=C(C=C3)C#N)NC(=O)C4=C(C=C(C=C4F)F)F)Cl)(C(F)(F)F)F)Cl
C29H13Cl3F7N3O2
C1=CC(=CC=C1C(C2=CC(=C(C(=C2)Cl)NC(=O)C3=CC(=C(C=C3)C#N)NC(=O)C4=C(C=C(C=C4F)F)F)Cl)(C(F)(F)F)F)Cl
N-[2-cyano-5-[[2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl]carbamoyl]phenyl]-2,4,6-trifluorobenzamide
N-[2-cyano-5-({2,6-dichloro-4-[1-(4-chlorophenyl)-1,2,2,2-tetrafluoroethyl]phenyl}carbamoyl)phenyl]-2,4,6-trifluorobenzamide
{"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0003098","CHEMONTID:0003100","CHEMONTID:0000178","CHEMONTID:0001530","CHEMONTID:0000321","CHEMONTID:0002564","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:000151...
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C16H14N2O/c17-14-5-1-11(2-6-14)13-9-16(19-10-13)12-3-7-15(18)8-4-12/h1-10H,17-18H2
AWTXYSFOWKBMJG-UHFFFAOYSA-N
C1=CC(=CC=C1C2=CC(=CO2)C3=CC=C(C=C3)N)N
C16H14N2O
C1=CC(=CC=C1C2=CC(=CO2)C3=CC=C(C=C3)N)N
4-[4-(4-aminophenyl)furan-2-yl]aniline
4-[4-(4-aminophenyl)furan-2-yl]aniline
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003488","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0003491...
{"ep":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C28H14ClF6N7O6S2/c1-2-14-18(19-38-25(48-41-19)28(33,34)35)40-42(21-15(29)10-12(11-36-21)27(30,31)32)20(14)39-26(45)47-23(24(49)50-13-6-4-3-5-7-13)46-22(44)16-8-9-17(43)37-16/h1,3-8,10-11,23H,9H2,(H,37,43)(H,39,45)
AWTZJFMOEADCPN-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NN(C(NC(=O)OC(OC(=O)C2=CCC(=O)N2)C(=S)SC2=CC=CC=C2)=C1C#C)C1=C(Cl)C=C(C=N1)C(F)(F)F
C28H14ClF6N7O6S2
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-ethynyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(phenylsulfanyl)-2-sulfanylideneethyl 5-oxo-4,5-dihydro-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C16H14ClF3N4O2S/c1-22(9-16(18,19)20)11-5-6-23(13(25)7-11)14-15(27(2)26)24-8-10(17)3-4-12(24)21-14/h3-8H,9H2,1-2H3
AWUCJKDCNIDKOT-UHFFFAOYSA-N
CN(CC(F)(F)F)C1=CC(=O)N(C=C1)C1=C(N2C=C(Cl)C=CC2=N1)[S](C)=O
C16H14ClF3N4O2S
null
null
1-{6-chloro-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl}-4-[methyl(2,2,2-trifluoroethyl)amino]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C21H40N4O7/c1-8-15(16(26)17(27)22-9-10-24-11-13-30-14-12-24)25(19(29)32-21(5,6)7)23-18(28)31-20(2,3)4/h15-16,26H,8-14H2,1-7H3,(H,22,27)(H,23,28)/t15-,16-/m1/s1
AWUNWOCDIAJMNB-HZPDHXFCSA-N
CC[C@H]([C@@H](O)C(=O)NCCN1CCOCC1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
C21H40N4O7
CCC(C(O)C(=O)NCCN1CCOCC1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
null
(2R,3R)-3-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]amino})amino}-2-hydroxy-N-[2-(morpholin-4-yl)ethyl]pentanamide
null
null
null
InChI=1S/C23H33N3O/c1-17(16-26-23-9-5-2-6-18(23)14-24-26)15-25-19-10-11-20(25)13-22(12-19)27-21-7-3-4-8-21/h2,5-6,9,14,17,19-22H,3-4,7-8,10-13,15-16H2,1H3/t17-,19-,20+,22+/m1/s1
AWUUNFLVDVKGSD-PBVWOCPUSA-N
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC1CCCC1)N2C[C@@H](C)CN1N=CC2=CC=CC=C12
C23H33N3O
[H]C12CCC([H])(CC(C1)OC1CCCC1)N2CC(C)CN1N=CC2=CC=CC=C12
null
1-[(2R)-3-[(1R,3R,5S)-3-(cyclopentyloxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1H-indazole
null
{"us":1,"wo":1}
null
InChI=1S/C11H18O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h8-10H,2-7H2,1H3/t9-,10-/m1/s1
AWUWTBXBMDBZHG-WSYQHHSTSA-N
CCOC(=O)[C@@H]1O[C@@H]1C1CCCCC1
C11H18O3
null
null
ethyl (2R,3R)-3-cyclohexyloxirane-2-carboxylate
null
null
null
InChI=1S/C27H29N3/c1-29(2)26(23-16-10-6-11-17-23)20-25(22-14-8-5-9-15-22)27(21-28,30(3)4)24-18-12-7-13-19-24/h5-20,25H,1-4H3
AWUZYBHAXJXNGT-UHFFFAOYSA-N
CN(C)C(=CC(C1=CC=CC=C1)C(C#N)(N(C)C)C1=CC=CC=C1)C1=CC=CC=C1
C27H29N3
null
null
2,5-bis(dimethylamino)-2,3,5-triphenylpent-4-enenitrile
null
null
null
InChI=1S/C11H14N2O3/c1-3-10(15)12-13-11(16)8-5-4-7(2)6-9(8)14/h4-6,14H,3H2,1-2H3,(H,12,15)(H,13,16)
AWVAGQRELJMFOT-UHFFFAOYSA-N
CCC(=O)NNC(=O)C1=C(O)C=C(C)C=C1
C11H14N2O3
CCC(=O)NNC(=O)C1=C(C=C(C=C1)C)O
2-hydroxy-4-methyl-N'-propanoylbenzohydrazide
2-hydroxy-4-methyl-N'-propanoylbenzohydrazide
{"alternativeParents":["CHEMONTID:0004222","CHEMONTID:0001273","CHEMONTID:0000321","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0001165","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002515","intermediateNodes":["CHEMONTID:0001248",...
null
null
InChI=1S/C25H44N2O6/c1-5-25(6-2)23(30)26(19-15-11-9-13-17-21(28)32-7-3)27(24(25)31)20-16-12-10-14-18-22(29)33-8-4/h5-20H2,1-4H3
AWVAKQFEHIWGRP-UHFFFAOYSA-N
CCOC(=O)CCCCCCN1N(CCCCCCC(=O)OCC)C(=O)C(CC)(CC)C1=O
C25H44N2O6
null
null
ethyl 7-[2-(7-ethoxy-7-oxoheptyl)-4,4-diethyl-3,5-dioxopyrazolidin-1-yl]heptanoate
null
null
null
InChI=1S/C20H31NO3/c1-6-8-9-16-17(13(3)4)19(24-20(22)23-12-7-2)14(5)18(21-16)15-10-11-15/h13,15H,6-12H2,1-5H3
AWVBYCRSQPBVGI-UHFFFAOYSA-N
CCCCC1=C(C(C)C)C(OC(=O)OCCC)=C(C)C(=N1)C1CC1
C20H31NO3
null
null
2-butyl-6-cyclopropyl-5-methyl-3-(propan-2-yl)pyridin-4-yl propyl carbonate
null
null
null
InChI=1S/C37H51N7O4.C7H8O3S/c45-36(48-21-14-42-12-17-46-18-13-42)25-32(30-22-31(35-7-10-39-41-35)24-34(23-30)44-15-19-47-20-16-44)27-43-11-8-28(26-43)3-5-33-6-4-29-2-1-9-38-37(29)40-33;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-7,10,22-24,28,32H,1-3,5,8-9,11-21,25-27H2,(H,38,40)(H,39,41);2-5H,1H3,(H,8,9,10)/t28-,32-;/m1./s1
AWVHFKODOIRFSL-KCQHNCPESA-N
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2=C(NC1)N=C(C=C2)CC[C@@H]3CCN(C3)C[C@@H](CC(=O)OCCN4CCOCC4)C5=CC(=CC(=C5)C6=CC=NN6)N7CCOCC7
C44H59N7O7S
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2=C(NC1)N=C(C=C2)CCC3CCN(C3)CC(CC(=O)OCCN4CCOCC4)C5=CC(=CC(=C5)C6=CC=NN6)N7CCOCC7
4-methylbenzenesulfonic acid;2-morpholin-4-ylethyl (3S)-3-[3-morpholin-4-yl-5-(1H-pyrazol-5-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
2-(morpholin-4-yl)ethyl (3S)-3-[3-(morpholin-4-yl)-5-(1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(1,5,6,7-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate; 4-methylbenzene-1-sulfonic acid
null
null
null
InChI=1S/C17H13F3O3/c18-17(19,20)14-7-8-15-13(10-14)9-12(11-23-15)5-3-1-2-4-6-16(21)22/h1-10H,11H2,(H,21,22)/b2-1+,5-3+,6-4+
AWVIZWLMFXIDKN-CRQXNEITSA-N
C1C(=CC2=C(O1)C=CC(=C2)C(F)(F)F)/C=C/C=C/C=C/C(=O)O
C17H13F3O3
C1C(=CC2=C(O1)C=CC(=C2)C(F)(F)F)C=CC=CC=CC(=O)O
(2E,4E,6E)-7-[6-(trifluoromethyl)-2H-chromen-3-yl]hepta-2,4,6-trienoic acid
(2E,4E,6E)-7-[6-(trifluoromethyl)-2H-chromen-3-yl]hepta-2,4,6-trienoic acid
{"alternativeParents":["CHEMONTID:0003086","CHEMONTID:0001989","CHEMONTID:0000483","CHEMONTID:0000128","CHEMONTID:0000339","CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"...
{"us":1}
null
InChI=1S/C12H10BrN3O2/c13-8-3-4-10(11(17)6-8)12(18)16-15-7-9-2-1-5-14-9/h1-7,14,17H,(H,16,18)
AWVLIMOQGLBGER-UHFFFAOYSA-N
OC1=C(C=CC(Br)=C1)C(=O)NN=CC1=CC=CN1
C12H10BrN3O2
null
null
4-bromo-2-hydroxy-N'-[(1H-pyrrol-2-yl)methylidene]benzohydrazide
null
null
null
InChI=1S/C23H20N2/c1-3-10-19(11-4-1)12-9-17-22(20-13-5-2-6-14-20)25-23-16-8-7-15-21(23)18-24-25/h1-16,18,22H,17H2/b12-9-
AWVNIPOCFKTPNN-XFXZXTDPSA-N
C(\C=C/C1=CC=CC=C1)C(N1N=CC2=CC=CC=C12)C1=CC=CC=C1
C23H20N2
null
null
1-[(3Z)-1,4-diphenylbut-3-en-1-yl]-1H-indazole
null
null
null
InChI=1S/C14H16F3NO2/c1-8(19)18-11-6-5-9(13(2,3)4)7-10(11)12(20)14(15,16)17/h5-7H,1-4H3,(H,18,19)
AWVPSFXIQPMIFD-UHFFFAOYSA-N
CC(=O)NC1=C(C=C(C=C1)C(C)(C)C)C(=O)C(F)(F)F
C14H16F3NO2
null
null
N-[4-tert-butyl-2-(2,2,2-trifluoroacetyl)phenyl]acetamide
null
null
null
InChI=1S/C24H17BrO3/c25-19-12-6-11-18(16-19)23-24(22(26)20-13-4-5-14-21(20)28-23)27-15-7-10-17-8-2-1-3-9-17/h1-14,16H,15H2/b10-7+
AWVSDGVQCJJQGP-JXMROGBWSA-N
BrC1=CC=CC(=C1)C1=C(OC\C=C\C2=CC=CC=C2)C(=O)C2=CC=CC=C2O1
C24H17BrO3
null
null
2-(3-bromophenyl)-3-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-4H-chromen-4-one
null
null
null
InChI=1S/C19H24Cl4O4/c1-3-6-19(4-2)26-11-14(27-19)10-24-12-15-16(20)8-13(9-17(15)21)25-7-5-18(22)23/h5,8-9,14H,3-4,6-7,10-12H2,1-2H3
AWVWSVPZAIXLEL-UHFFFAOYSA-N
CCCC1(CC)OCC(COCC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)O1
C19H24Cl4O4
null
null
4-[({2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenyl}methoxy)methyl]-2-ethyl-2-propyl-1,3-dioxolane
null
null
null
InChI=1S/C25H29FN4O4S/c1-6-33-19(16-9-7-8-10-18(16)26)14-34-22-20(21(31)30-25(3,4)24(32)27-5)15(2)17(13-29-22)23-28-11-12-35-23/h7-13,19H,6,14H2,1-5H3,(H,27,32)(H,30,31)
AWWDSRMUNWMCAU-UHFFFAOYSA-N
CCOC(COC1=C(C(=O)NC(C)(C)C(=O)NC)C(C)=C(C=N1)C1=NC=CS1)C1=C(F)C=CC=C1
C25H29FN4O4S
null
null
2-({2-[2-ethoxy-2-(2-fluorophenyl)ethoxy]-4-methyl-5-(1,3-thiazol-2-yl)pyridin-3-yl}formamido)-N,2-dimethylpropanamide
null
null
null
InChI=1S/C16H17BrN2O/c1-4-14(12-7-9-13(17)10-8-12)15-6-5-11-19(15)16(20)18(2)3/h4-11H,1-3H3/b14-4+
AWWHZYRBQKMMSD-LNKIKWGQSA-N
C\C=C(\C1=CC=CN1C(=O)N(C)C)C1=CC=C(Br)C=C1
C16H17BrN2O
null
null
2-[(1E)-1-(4-bromophenyl)prop-1-en-1-yl]-N,N-dimethyl-1H-pyrrole-1-carboxamide
null
null
null
InChI=1S/C66H99N15O17S2/c1-4-5-6-7-8-12-19-42-63(95)80-32-15-22-49(80)65(97)79-31-14-21-48(79)61(93)71-41(26-28-51(67)84)56(88)75-45-35-99-100-36-46(59(91)77-53(38(3)83)62(94)69-37(2)54(86)74-44(34-82)57(89)72-42)76-55(87)40(25-24-39-17-10-9-11-18-39)70-60(92)47-20-13-30-78(47)66(98)50-23-16-33-81(50)64(96)43(73-58(45)...
AWWIKHVJCDRFRA-VREGDHHTSA-N
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCCCCCC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)N1)[C@@H](C)O
C66H99N15O17S2
null
null
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,43R,49S)-49-(2-carbamoylethyl)-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-25-methyl-19-octyl-3,6,12,18,21,24,27,30,33,36,42,48,51-tridecaoxo-34-(2-phenylethyl)-53,54-dithia-2,5,11,17,20,23,26,29,32,35,41,47,50-tridecaazahexacyclo[29.20.4.0⁷,¹¹.0¹³,¹⁷.0³⁷,⁴¹.0⁴³,⁴⁷]pentapent...
null
null
null
InChI=1S/C20H19ClN2O8/c1-28-13-5-3-9-7-10(19(27)30-15(9)16(13)29-2)22-18(26)11-8-20(21)14(25)6-4-12(24)17(20)31-23-11/h3-7,12,14,17,24-25H,8H2,1-2H3,(H,22,26)/t12-,14-,17+,20?/m1/s1
AWWJIADQNYPOQA-FUNUZSBHSA-N
[H][C@@]12ON=C(CC1(Cl)[C@H](O)C=C[C@H]2O)C(=O)NC1=CC2=CC=C(OC)C(OC)=C2OC1=O
C20H19ClN2O8
[H]C12ON=C(CC1(Cl)C(O)C=CC2O)C(=O)NC1=CC2=CC=C(OC)C(OC)=C2OC1=O
null
(5R,8R,8aS)-4a-chloro-N-(7,8-dimethoxy-2-oxo-2H-chromen-3-yl)-5,8-dihydroxy-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazine-3-carboxamide
null
null
null
InChI=1S/C15H21NO3/c1-4-5-8-13(15(18)19-3)12-9-6-7-10-14(12)16-11(2)17/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,16,17)
AWWKIKLMCOGYKQ-UHFFFAOYSA-N
CCCCC(C(=O)OC)C1=C(NC(C)=O)C=CC=C1
C15H21NO3
CCCCC(C(=O)OC)C1=C(NC(C)=O)C=CC=C1
null
methyl 2-(2-acetamidophenyl)hexanoate
null
null
null
InChI=1S/C12H16ClN.ClH/c1-9(14-12-6-7-12)8-10-2-4-11(13)5-3-10;/h2-5,9,12,14H,6-8H2,1H3;1H
AWWLWJQCXAJERT-UHFFFAOYSA-N
CC(CC1=CC=C(C=C1)Cl)NC2CC2.Cl
C12H17Cl2N
CC(CC1=CC=C(C=C1)Cl)NC2CC2.Cl
N-[1-(4-chlorophenyl)propan-2-yl]cyclopropanamine;hydrochloride
N-[1-(4-chlorophenyl)propan-2-yl]cyclopropanamine hydrochloride
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0002228","CHEMONTID:0001516","CHEMONTID:0003921","CHEMONTID:0004150"],"substituents":["Amphetamine or derivatives","Phenylpropane","Aralkylamine","Chlorobenzene","Halobenzene","Aryl c...
{"jp":2,"wo":2,"ep":5,"us":6}
null
InChI=1S/C14H21N5O/c1-12(11-19-9-7-18(2)8-10-19)16-17-14(20)13-3-5-15-6-4-13/h3-6H,7-11H2,1-2H3,(H,17,20)
AWWMRVJQJRDEJO-UHFFFAOYSA-N
CN1CCN(CC(C)=NNC(=O)C2=CC=NC=C2)CC1
C14H21N5O
null
null
N'-[1-(4-methylpiperazin-1-yl)propan-2-ylidene]pyridine-4-carbohydrazide
null
null
null
InChI=1S/C23H14F6N6OS/c1-2-37-21-19(35-11-31-18-14(20(35)36)5-7-16(32-18)23(27,28)29)33-17-8-4-13(10-34(17)21)12-3-6-15(30-9-12)22(24,25)26/h3-11H,2H2,1H3
AWWQABHQLFFVOG-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(=CN12)C1=CN=C(C=C1)C(F)(F)F)N1C=NC2=NC(=CC=C2C1=O)C(F)(F)F
C23H14F6N6OS
null
null
3-[3-(ethylsulfanyl)-6-[6-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-7-(trifluoromethyl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C19H14F4N6O2/c1-10-13(21)8-15(18(23)17(10)22)28-7-6-16(24-28)31-9-11-12(20)4-3-5-14(11)29-19(30)27(2)25-26-29/h3-8H,9H2,1-2H3
AWWSYASWHKURAW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(F)C(F)=C(C)C(F)=C2)C(F)=CC=C1
C19H14F4N6O2
null
null
1-[3-fluoro-2-({[1-(2,3,5-trifluoro-4-methylphenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H24O4/c1-10(2)12-7-6-11(3)15(19-9-17-4)13(12)8-14(16)18-5/h6,12-13,15H,1,7-9H2,2-5H3/t12-,13-,15-/m0/s1
AWXFXZMRGBWEJX-YDHLFZDLSA-N
CC1=CC[C@H]([C@@H]([C@H]1OCOC)CC(=O)OC)C(=C)C
C15H24O4
CC1=CCC(C(C1OCOC)CC(=O)OC)C(=C)C
methyl 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]acetate
methyl 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]acetate
{"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001401","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass"...
null
null
InChI=1S/C22H21F4N3O2/c1-11-19(20-15(23)8-14(9-16(20)24)31-10-12-4-5-12)22(29(2)28-11)27-21-17(25)6-13(30-3)7-18(21)26/h6-9,12,27H,4-5,10H2,1-3H3
AWXHIIFPNHYJOL-UHFFFAOYSA-N
COC1=CC(F)=C(NC2=C(C(C)=NN2C)C2=C(F)C=C(OCC3CC3)C=C2F)C(F)=C1
C22H21F4N3O2
null
null
4-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]-N-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C59H75N3O4/c1-6-7-8-9-10-11-20-40-60-57-45(34-38-51-58(2,3)55-47-28-18-16-24-43(47)32-36-49(55)61(51)41-21-12-14-30-53(63)64)26-23-27-46(57)35-39-52-59(4,5)56-48-29-19-17-25-44(48)33-37-50(56)62(52)42-22-13-15-31-54(65)66/h16-19,24-25,28-29,32-39H,6-15,20-23,26-27,30-31,40-42H2,1-5H3,(H2,63,64,65,66)
AWXKSOHORQRQHG-UHFFFAOYSA-N
CCCCCCCCCNC1=C(CCCC1=CC=C1N(CCCCCC(O)=O)C2=C(C3=CC=CC=C3C=C2)C1(C)C)C=CC1=[N+](CCCCCC([O-])=O)C2=C(C3=CC=CC=C3C=C2)C1(C)C
C59H75N3O4
null
null
3-(5-carboxylatopentyl)-2-[2-(3-{2-[3-(5-carboxypentyl)-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}-2-(nonylamino)cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-1H-benzo[e]indol-3-ium
null
null
null
InChI=1S/C14H18NO10PS/c1-23-12(19)13(24-11(18)8-4-6-27-7-8)25-14(20)15-9(10(16)17)3-5-26(2,21)22/h4,6-7,9,13H,3,5H2,1-2H3,(H,15,20)(H,16,17)(H,21,22)
AWXOKOGMHDFLBD-UHFFFAOYSA-N
COC(=O)C(OC(=O)NC(CC[P](C)(O)=O)C(O)=O)OC(=O)C1=CSC=C1
C14H18NO10PS
null
null
4-[hydroxy(methyl)phosphoryl]-2-({[2-methoxy-2-oxo-1-(thiophene-3-carbonyloxy)ethoxy]carbonyl}amino)butanoic acid
null
null
null
InChI=1S/C19H15Cl2F8NO/c1-9(2)31-15-8-30-4-3-10(15)5-14(22)16-12(20)6-11(7-13(16)21)17(23,18(24,25)26)19(27,28)29/h3-4,6-9,14H,5H2,1-2H3
AWXPCWIGCRBDCT-UHFFFAOYSA-N
CC(C)OC1=CN=CC=C1CC(F)C1=C(Cl)C=C(C=C1Cl)C(F)(C(F)(F)F)C(F)(F)F
C19H15Cl2F8NO
null
null
4-{2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoroethyl}-3-(propan-2-yloxy)pyridine
null
null
null
InChI=1S/C36H41FN2O8/c1-5-6-14-38(25-9-12-29(37)21(2)16-25)35(42)22(3)39-19-28(24-8-7-23-13-15-46-30(23)17-24)33(36(43)44)34(39)27-11-10-26(45-4)18-31(27)47-20-32(40)41/h7-12,16-18,22,28,33-34H,5-6,13-15,19-20H2,1-4H3,(H,40,41)(H,43,44)/t22?,28-,33-,34+/m1/s1
AWXPQDMXBLGFQL-JSLRRGAYSA-N
CCCCN(C(=O)C(C)N1C[C@@H]([C@H]([C@@H]1C1=C(OCC(O)=O)C=C(OC)C=C1)C(O)=O)C1=CC=C2CCOC2=C1)C1=CC(C)=C(F)C=C1
C36H41FN2O8
null
null
(2R,3R,4S)-1-{1-[butyl(4-fluoro-3-methylphenyl)carbamoyl]ethyl}-2-[2-(carboxymethoxy)-4-methoxyphenyl]-4-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C19H10ClF3N4O2/c20-14-2-1-3-15(21)18(14)12(5-17(28)29-19(22)23)13(7-25)11-4-10(6-24)16(8-26)27-9-11/h1-4,9,12-13,19H,5H2/t12-,13-/m0/s1
AWXRQDWDPRLPFS-NVHKGDCHSA-N
FC(F)OC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(C#N)C(=C1)C#N)C1=C(Cl)C=CC=C1F
C19H10ClF3N4O2
null
null
difluoromethyl (3S,4R)-3-(2-chloro-6-fluorophenyl)-4-cyano-4-(5,6-dicyanopyridin-3-yl)butanoate
null
null
null
InChI=1S/C21H21FN6O3S/c1-4-13-7-6-8-14(11-13)19-23-24-20(32-19)31-12-15-17(30-5-2)10-9-16(22)18(15)28-21(29)27(3)25-26-28/h6-11H,4-5,12H2,1-3H3
AWXSZTGJSNWTGT-UHFFFAOYSA-N
CCOC1=CC=C(F)C(N2N=NN(C)C2=O)=C1COC1=NN=C(S1)C1=CC(CC)=CC=C1
C21H21FN6O3S
null
null
1-[3-ethoxy-2-({[5-(3-ethylphenyl)-1,3,4-thiadiazol-2-yl]oxy}methyl)-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null