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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C14H21N3O3/c1-5-11-15-10-8-17(13(19)20-14(2,3)4)7-6-9(10)12(18)16-11/h5-8H2,1-4H3,(H,15,16,18)
AOIJOQPMYHGQFA-UHFFFAOYSA-N
CCC1=NC2=C(CCN(C2)C(=O)OC(C)(C)C)C(=O)N1
C14H21N3O3
CCC1=NC2=C(CCN(C2)C(=O)OC(C)(C)C)C(=O)N1
tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
tert-butyl 2-ethyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
null
null
null
InChI=1S/C26H26Cl2F3N3O2/c1-3-17-6-7-18(9-23(17)34(15(2)35)33-24(36)8-16-4-5-16)22-13-25(14-32-22,26(29,30)31)19-10-20(27)12-21(28)11-19/h6-7,9-12,16H,3-5,8,13-14H2,1-2H3,(H,33,36)
AOIKADPKYQXQGK-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=NCC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)N(NC(=O)CC1CC1)C(C)=O
C26H26Cl2F3N3O2
null
null
N'-(2-cyclopropylacetyl)-N-{5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-ethylphenyl}acetohydrazide
null
null
null
InChI=1S/C30H38O3S/c1-19(34)5-3-4-16-33-23-10-6-20(7-11-23)26-18-30(2)27(14-15-28(30)32)25-12-8-21-17-22(31)9-13-24(21)29(25)26/h6-7,9-11,13,17,25-29,31-32H,3-5,8,12,14-16,18H2,1-2H3/t25-,26+,27-,28-,29+,30-/m0/s1
AOINMGXDNCBMPI-GDHIHDRFSA-N
CC(=S)CCCCOC1=CC=C(C=C1)[C@H]2C[C@]3([C@@H](CC[C@@H]3O)[C@H]4[C@H]2C5=C(CC4)C=C(C=C5)O)C
C30H38O3S
CC(=S)CCCCOC1=CC=C(C=C1)C2CC3(C(CCC3O)C4C2C5=C(CC4)C=C(C=C5)O)C
6-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]hexane-2-thione
6-{4-[(1S,3aS,3bS,9bR,10S,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl]phenoxy}hexane-2-thione
null
{"de":1,"us":3}
null
InChI=1S/C12H17N5/c1-11-9-17(10-16-11)6-2-3-13-7-12-8-14-4-5-15-12/h4-5,8-10,13H,2-3,6-7H2,1H3
AOINMJQJMXHVKF-UHFFFAOYSA-N
CC1=CN(C=N1)CCCNCC2=NC=CN=C2
C12H17N5
CC1=CN(C=N1)CCCNCC2=NC=CN=C2
3-(4-methylimidazol-1-yl)-N-(pyrazin-2-ylmethyl)propan-1-amine
[3-(4-methyl-1H-imidazol-1-yl)propyl][(pyrazin-2-yl)methyl]amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000067","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Aralkylamine","Pyrazine","N-substituted imidazole","Heteroaromatic compound","Imidazole","Azole","Azacycle","Organoheterocyclic compound...
{"wo":1,"us":1}
null
InChI=1S/C25H28N4O2S4/c1-5-26-16(15-21-27(6-2)17-11-9-10-12-18(17)33-21)22-24(31)28(7-3)20(35-22)14-13-19-23(30)29(8-4)25(32)34-19/h9-15,26H,5-8H2,1-4H3
AOIOATCZSWAICX-UHFFFAOYSA-N
CCNC(C=C1SC2=CC=CC=C2N1CC)=C1SC(=CC=C2SC(=S)N(CC)C2=O)N(CC)C1=O
C25H28N4O2S4
null
null
3-ethyl-5-[2-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)-1-(ethylamino)ethylidene]-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C19H16O2/c1-21-17-11-9-14(10-12-17)15-5-4-6-16(13-15)18-7-2-3-8-19(18)20/h2-13,20H,1H3
AOIRWSQHFZFPDF-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC=CC(=C1)C1=C(O)C=CC=C1
C19H16O2
COC1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3O
2-[3-(4-methoxyphenyl)phenyl]phenol
3'-(4-methoxyphenyl)-[1,1'-biphenyl]-2-ol
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001829","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C18H16N4S.2ClH/c19-17(20)13-5-1-3-11(9-13)15-7-8-16(23-15)12-4-2-6-14(10-12)18(21)22;;/h1-10H,(H3,19,20)(H3,21,22);2*1H
AOIUTSLXACZGIS-UHFFFAOYSA-N
C1=CC(=CC(=C1)C(=N)N)C2=CC=C(S2)C3=CC(=CC=C3)C(=N)N.Cl.Cl
C18H18Cl2N4S
C1=CC(=CC(=C1)C(=N)N)C2=CC=C(S2)C3=CC(=CC=C3)C(=N)N.Cl.Cl
3-[5-(3-carbamimidoylphenyl)thiophen-2-yl]benzenecarboximidamide;dihydrochloride
3-[5-(3-carbamimidoylphenyl)thiophen-2-yl]benzene-1-carboximidamide dihydrochloride
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003481","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0003481...
null
null
InChI=1S/C25H18BrN3O3S/c1-15-23(19-7-8-21(26)20(14-19)17-10-12-27-13-11-17)28-25(33-15)29-24(32)18-5-2-16(3-6-18)4-9-22(30)31/h2-14H,1H3,(H,30,31)(H,28,29,32)
AOIVUGVPUAPWOQ-UHFFFAOYSA-N
CC1=C(N=C(NC(=O)C2=CC=C(C=CC(O)=O)C=C2)S1)C1=CC(=C(Br)C=C1)C1=CC=NC=C1
C25H18BrN3O3S
CC1=C(N=C(NC(=O)C2=CC=C(C=CC(O)=O)C=C2)S1)C1=CC(=C(Br)C=C1)C1=CC=NC=C1
null
3-[4-({4-[4-bromo-3-(pyridin-4-yl)phenyl]-5-methyl-1,3-thiazol-2-yl}carbamoyl)phenyl]prop-2-enoic acid
null
null
null
InChI=1S/C24H24BrNO4/c1-3-30-23(29)20-18-17(19(26-20)15-9-5-4-6-10-15)21(27)24(2,22(18)28)13-14-8-7-11-16(25)12-14/h4-12,17-20,26H,3,13H2,1-2H3/t17-,18+,19-,20-,24-/m0/s1
AOIYNJHJPCAIAI-LJRQGQEFSA-N
CCOC(=O)[C@@H]1[C@H]2[C@@H]([C@@H](N1)C3=CC=CC=C3)C(=O)[C@](C2=O)(C)CC4=CC(=CC=C4)Br
C24H24BrNO4
CCOC(=O)C1C2C(C(N1)C3=CC=CC=C3)C(=O)C(C2=O)(C)CC4=CC(=CC=C4)Br
ethyl (1R,3S,3aR,5S,6aS)-5-[(3-bromophenyl)methyl]-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
ethyl (1S,3R,3aS,5S,6aR)-5-[(3-bromophenyl)methyl]-5-methyl-4,6-dioxo-3-phenyl-octahydrocyclopenta[c]pyrrole-1-carboxylate
null
null
null
InChI=1S/C44H66NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-29-43(46)50-36-42(37-51-54(48,49)52-38-45(2,3)4)53-44(47)35-34-41-32-30-40(31-33-41)28-21-18-17-20-25-39-26-22-19-23-27-39/h17-23,25-28,30-33,42H,5-16,24,29,34-38H2,1-4H3/b18-17+,25-20+,28-21+/t42-/m1/s1
AOJANJKCRCVYIA-TURFBTRUSA-N
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[N+](C)(C)C)OC(=O)CCC1=CC=C(\C=C\C=C\C=C\C2=CC=CC=C2)C=C1
C44H66NO8P
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OC[N+](C)(C)C)OC(=O)CCC1=CC=C(C=CC=CC=CC2=CC=CC=C2)C=C1
null
({[(2R)-3-(hexadecanoyloxy)-2-[(3-{4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trien-1-yl]phenyl}propanoyl)oxy]propyl phosphonato]oxy}methyl)trimethylazanium
null
null
null
InChI=1S/C17H13F10NO2/c18-11-3-1-10(2-4-11)12(13(29)28-5-7-30-8-6-28)9-14(19,20)15(21,22)16(23,24)17(25,26)27/h1-4,9H,5-8H2/b12-9+
AOJHCPVTEMCNDX-FMIVXFBMSA-N
C1COCCN1C(=O)/C(=C/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)/C2=CC=C(C=C2)F
C17H13F10NO2
C1COCCN1C(=O)C(=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C2=CC=C(C=C2)F
(E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-fluorophenyl)-1-morpholin-4-ylhept-2-en-1-one
(2E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-fluorophenyl)-1-(morpholin-4-yl)hept-2-en-1-one
null
null
null
InChI=1S/3C4H8O2.2Co.4HNO3/c3*1-3-6-4(2)5;;;4*2-1(3)4/h3*3H2,1-2H3;;;4*(H,2,3,4)
AOJHTNKBUGIUPW-UHFFFAOYSA-N
CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.O[N](=O)=O.O[N](=O)=O.O[N](=O)=O.O[N](=O)=O.[Co].[Co]
C12H28Co2N4O18
null
null
tris(ethyl acetate) tetrakis(nitric acid) dicobalt
null
null
null
InChI=1S/C21H20O4/c1-21(2)11-10-16-13-15(6-9-19(16)25-21)17(22)7-4-14-5-8-18(23)20(12-14)24-3/h4-13,23H,1-3H3
AOJHZYKHPWBYED-UHFFFAOYSA-N
COC1=C(O)C=CC(C=CC(=O)C2=CC=C3OC(C)(C)C=CC3=C2)=C1
C21H20O4
null
null
1-(2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C24H35NO5S/c1-8-29-22(27)20(25-31(28)19-16(5)11-15(4)12-17(19)6)23(7)9-10-24(14(2)3)13-18(23)21(26)30-24/h11-12,14,18,20,25H,8-10,13H2,1-7H3/t18-,20+,23+,24+,31-/m1/s1
AOJJGUMBSDJMOP-AKMOGYDJSA-N
[H][C@]12C[C@](CC[C@]1(C)[C@@H](N[S@](=O)C1=C(C)C=C(C)C=C1C)C(=O)OCC)(OC2=O)C(C)C
C24H35NO5S
null
null
ethyl (2R)-2-[(1S,2S,5S)-2-methyl-7-oxo-5-(propan-2-yl)-6-oxabicyclo[3.2.1]octan-2-yl]-2-{[(R)-2,4,6-trimethylbenzenesulfinyl]amino}acetate
null
null
null
InChI=1S/C27H33ClN2O7/c1-14-11-15(2)30-25(31)18(14)12-29-26(32)20-16(3)22-24(21(28)23(20)33-4)34-13-19(37-22)17-5-7-27(8-6-17)35-9-10-36-27/h11,17,19H,5-10,12-13H2,1-4H3,(H,29,32)(H,30,31)/t19-/m1/s1
AOJLMQPTKGSFPD-LJQANCHMSA-N
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(C3=C(C(=C2OC)Cl)OC[C@@H](O3)C4CCC5(CC4)OCCO5)C)C
C27H33ClN2O7
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(C3=C(C(=C2OC)Cl)OCC(O3)C4CCC5(CC4)OCCO5)C)C
(2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methoxy-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
(3S)-8-chloro-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-{1,4-dioxaspiro[4.5]decan-8-yl}-7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
null
null
null
InChI=1S/C26H25Br2Cl3N2O4/c1-4-11-33(25(35)26(2,3)16-29)18-7-5-17(6-8-18)24(34)32-10-13-37-23-20(30)14-19(15-21(23)31)36-12-9-22(27)28/h1,5-9,14-15H,10-13,16H2,2-3H3,(H,32,34)
AOJQWJBGXQLHEI-UHFFFAOYSA-N
CC(C)(CCl)C(=O)N(CC#C)C1=CC=C(C=C1)C(=O)NCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
C26H25Br2Cl3N2O4
CC(C)(CCl)C(=O)N(CC#C)C1=CC=C(C=C1)C(=O)NCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
null
4-[3-chloro-2,2-dimethyl-N-(prop-2-yn-1-yl)propanamido]-N-(2-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}ethyl)benzamide
null
null
null
InChI=1S/C22H36N2O/c1-8-9-24(7)14-23-21-11-17(5)22(12-16(21)4)25-18(6)20-13-19(20)10-15(2)3/h11-12,14-15,18-20H,8-10,13H2,1-7H3
AOJRUEJYMIZAAG-UHFFFAOYSA-N
CCCN(C)C=NC1=CC(C)=C(OC(C)C2CC2CC(C)C)C=C1C
C22H36N2O
null
null
N'-(2,5-dimethyl-4-{1-[2-(2-methylpropyl)cyclopropyl]ethoxy}phenyl)-N-methyl-N-propylmethanimidamide
null
null
null
InChI=1S/C47H77N9O13S2/c1-24(2)21-34(53-39(60)27(7)48)44(65)51-31(15-16-37(58)59)42(63)54-35(22-25(3)4)45(66)52-32(17-19-70-9)41(62)49-28(8)40(61)50-33(18-20-71-10)43(64)55-36(23-29-11-13-30(57)14-12-29)46(67)56-38(26(5)6)47(68)69/h11-14,24-28,31-36,38,57H,15-23,48H2,1-10H3,(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,60)...
AOJUWDQYHQILIW-TZFMNWTISA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(O)=O
C47H77N9O13S2
null
null
(4S)-4-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C34H41N3.F6P/c1-7-35-33-23-22-32(30-14-12-13-15-31(30)33)34(26-16-18-27(19-17-26)36(8-2)9-3)29-21-20-28(24-25(29)6)37(10-4)11-5;1-7(2,3,4,5)6/h12-24H,7-11H2,1-6H3;/q;-1/p+1
AOJWWFYMMJZKGT-UHFFFAOYSA-O
[F-][P+5]([F-])([F-])([F-])([F-])[F-].CCNC1=CC=C(C(=C2C=CC(C=C2)=[N+](CC)CC)C2=C(C)C=C(C=C2)N(CC)CC)C2=C1C=CC=C2
C34H42F6N3P
null
null
4-{[4-(diethylamino)-2-methylphenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium; [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C24H44O3Si/c1-23(2,3)28(4,5)27-15-24-13-12-19-18-9-7-17(25)14-16(18)6-8-20(19)21(24)10-11-22(24)26/h16-22,25-26H,6-15H2,1-5H3/t16-,17-,18?,19+,20+,21-,22-,24+/m0/s1
AOJYEUKIQXTIQB-UTQNISHQSA-N
[H][C@@]12CC[C@H](O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CCC12[H]
C24H44O3Si
[H]C12CCC(O)C1(CO[Si](C)(C)C(C)(C)C)CCC1([H])C2([H])CCC2([H])CC(O)CCC12[H]
null
(1S,3aS,3bR,5aS,7S,9bR,11aS)-11a-{[(tert-butyldimethylsilyl)oxy]methyl}-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol
null
null
null
InChI=1S/C21H20ClF3N2O5S/c1-5-27-19(28)16(17(18(22)26-27)32-20(29)10(2)3)15-12-8-11(30-4)6-7-13(12)31-9-14(15)33-21(23,24)25/h6-8,10H,5,9H2,1-4H3
AOJYIBFEDUCUAP-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)C(C)C)=C(C1=O)C1=C(COC2=CC=C(OC)C=C12)SC(F)(F)F
C21H20ClF3N2O5S
null
null
3-chloro-1-ethyl-5-{6-methoxy-3-[(trifluoromethyl)sulfanyl]-2H-chromen-4-yl}-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C8H10N4/c1-5(2)6-7-8(11-3-9-6)12-4-10-7/h3-5H,1-2H3,(H,9,10,11,12)
AOJZJRXHVYRKDH-UHFFFAOYSA-N
CC(C)C1=C2NC=NC2=NC=N1
C8H10N4
CC(C)C1=C2C(=NC=N1)N=CN2
6-propan-2-yl-7H-purine
6-(propan-2-yl)-7H-purine
{"alternativeParents":["CHEMONTID:0000075","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000245","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID:0000245...
{"ep":2,"us":22,"wo":2}
null
InChI=1S/C20H19NO3/c1-4-12-21(3)18-17(23-13-5-2)11-10-15-19(22)14-8-6-7-9-16(14)24-20(15)18/h4-11H,1-2,12-13H2,3H3
AOJZTRXZGFVIDZ-UHFFFAOYSA-N
CN(CC=C)C1=C2OC3=CC=CC=C3C(=O)C2=CC=C1OCC=C
C20H19NO3
CN(CC=C)C1=C(C=CC2=C1OC3=CC=CC=C3C2=O)OCC=C
4-[methyl(prop-2-enyl)amino]-3-prop-2-enoxyxanthen-9-one
4-[methyl(prop-2-en-1-yl)amino]-3-(prop-2-en-1-yloxy)-9H-xanthen-9-one
{"alternativeParents":["CHEMONTID:0000144","CHEMONTID:0002341","CHEMONTID:0003901","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000204","intermediateNodes":["CHEMONTID:0002817","CHEMONTID:0000200"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C29H27FN6O3S2/c1-16(2)31-15-20-7-4-5-10-21(20)17-11-12-23(22(30)14-17)32-27(37)24-25(40-29(33-24)41(3)39)18-8-6-9-19(13-18)26-34-28(38)36-35-26/h4-14,16,31H,15H2,1-3H3,(H,32,37)(H2,34,35,36,38)
AOKANRBXTOWQMC-UHFFFAOYSA-N
CC(C)NCC1=C(C=CC=C1)C1=CC(F)=C(NC(=O)C2=C(SC(=N2)[S](C)=O)C2=CC(=CC=C2)C2=NNC(=O)N2)C=C1
C29H27FN6O3S2
null
null
N-(3-fluoro-2'-{[(propan-2-yl)amino]methyl}-[1,1'-biphenyl]-4-yl)-2-methanesulfinyl-5-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C47H59N9O9S/c1-27(2)21-33-42(60)51-36(24-39(57)56-18-16-55(17-19-56)30-11-6-5-7-12-30)45(63)52-37(25-40(58)59)46(64)54-41(38-15-10-20-66-38)47(65)53-34(22-28(3)4)43(61)50-35(44(62)49-33)23-29-26-48-32-14-9-8-13-31(29)32/h5-15,20,26-28,33-37,41,48H,16-19,21-25H2,1-4H3,(H,49,62)(H,50,61)(H,51,60)(H,52,63)(H,53,6...
AOKCBQRJJCIBBO-UHFFFAOYSA-N
CC(C)CC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CC(=O)N2CCN(CC2)C2=CC=CC=C2)NC1=O)C1=CC=CS1
C47H59N9O9S
null
null
2-{11-[(1H-indol-3-yl)methyl]-8,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-(thiophen-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl}acetic acid
null
null
null
InChI=1S/C27H21NO4S/c1-17-23-14-22(12-13-25(23)33-26(17)27(29)30)31-15-18-6-10-21(11-7-18)32-16-20-9-8-19-4-2-3-5-24(19)28-20/h2-14H,15-16H2,1H3,(H,29,30)
AOKCJKLFEUCZTD-UHFFFAOYSA-N
CC1=C(SC2=CC=C(OCC3=CC=C(OCC4=NC5=C(C=CC=C5)C=C4)C=C3)C=C12)C(O)=O
C27H21NO4S
CC1=C(SC2=C1C=C(C=C2)OCC3=CC=C(C=C3)OCC4=NC5=CC=CC=C5C=C4)C(=O)O
3-methyl-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
3-methyl-5-({4-[(quinolin-2-yl)methoxy]phenyl}methoxy)-1-benzothiophene-2-carboxylic acid
{"alternativeparents":["CHEMONTID:0004293","CHEMONTID:0002419","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONT...
{"us":1}
null
InChI=1S/C24H32F3N3O5S/c1-5-7-8-12-28-23(32)29-13-16(6-2)30-18(14-29)21(35-36(4,33)34)20(22(30)31)19-15(3)10-9-11-17(19)24(25,26)27/h9-11,16,18H,5-8,12-14H2,1-4H3,(H,28,32)
AOKFFZYWVXOIGA-UHFFFAOYSA-N
CCCCCNC(=O)N1CC2N(C(CC)C1)C(=O)C(=C2O[S](C)(=O)=O)C1=C(C=CC=C1C)C(F)(F)F
C24H32F3N3O5S
null
null
4-ethyl-7-[2-methyl-6-(trifluoromethyl)phenyl]-6-oxo-2-(pentylcarbamoyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl methanesulfonate
null
null
null
InChI=1S/C17H25BrN6/c1-13-15(18)16(23-10-6-3-7-11-23)24-17(19-13)20-14(21-24)12-22-8-4-2-5-9-22/h2-12H2,1H3
AOKJPVMEWSKPDM-UHFFFAOYSA-N
CC1=NC2=NC(CN3CCCCC3)=NN2C(N2CCCCC2)=C1Br
C17H25BrN6
null
null
1-{6-bromo-5-methyl-2-[(piperidin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine
null
null
null
InChI=1S/C44H37NOS/c1-4-45(5-2)44(46)43-41-39(34-24-16-9-17-25-34)37(32-20-12-7-13-21-32)36(31-18-10-6-11-19-31)38(33-22-14-8-15-23-33)40(41)42(47-43)35-28-26-30(3)27-29-35/h6-29H,4-5H2,1-3H3
AOKPQVQOARFDPD-UHFFFAOYSA-N
CCN(CC)C(=O)C1=C2C(=C(S1)C1=CC=C(C)C=C1)C(C1=CC=CC=C1)=C(C1=CC=CC=C1)C(C1=CC=CC=C1)=C2C1=CC=CC=C1
C44H37NOS
null
null
N,N-diethyl-3-(4-methylphenyl)-4,5,6,7-tetraphenyl-2-benzothiophene-1-carboxamide
null
null
null
InChI=1S/C29H30ClF4N3O7/c1-27(2)10-6-8-16(43-27)15-41-25(39)28(3,4)44-24-20(9-7-11-35-24)42-21-13-19(18(31)12-17(21)30)37-23(38)14-22(29(32,33)34)36(5)26(37)40/h7,9,11-14,16H,6,8,10,15H2,1-5H3
AOKQESLBWGZKNN-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(OC2=C(OC(C)(C)C(=O)OCC3CCCC(C)(C)O3)N=CC=C2)=C(Cl)C=C1F
C29H30ClF4N3O7
null
null
(6,6-dimethyloxan-2-yl)methyl 2-[(3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}pyridin-2-yl)oxy]-2-methylpropanoate
null
null
null
InChI=1S/C21H22BrN7O2/c1-4-14-7-6-8-19(29-21(30)27(3)25-26-29)17(14)13-31-20-10-9-16(11-18(20)22)28-15(5-2)12-23-24-28/h6-12H,4-5,13H2,1-3H3
AOKQMQXBNYAYML-UHFFFAOYSA-N
CCC1=CN=NN1C1=CC(Br)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1
C21H22BrN7O2
null
null
1-(2-{[2-bromo-4-(5-ethyl-1H-1,2,3-triazol-1-yl)phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H14ClN3O/c15-10-6-4-9(5-7-10)13-14(17-8-12(16)18-13)19-11-2-1-3-11/h4-8,11H,1-3H2,(H2,16,18)
AOKRQACXERZKGS-UHFFFAOYSA-N
C1CC(C1)OC2=NC=C(N=C2C3=CC=C(C=C3)Cl)N
C14H14ClN3O
C1CC(C1)OC2=NC=C(N=C2C3=CC=C(C=C3)Cl)N
6-(4-chlorophenyl)-5-cyclobutyloxypyrazin-2-amine
6-(4-chlorophenyl)-5-cyclobutoxypyrazin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Alkyl aryl ether","Aminopyrazine","Chlorobenzene","Halobenzene","Aryl chlori...
{"jp":2,"wo":1,"cn":1,"ep":2,"ca":2,"us":2}
null
InChI=1S/C22H26N4OS/c1-16(19-11-23-15-24-12-19)22(26-25-10-18-13-27-14-18)21-9-8-20(28-21)7-6-17-4-2-3-5-17/h8-9,11-12,15-18,25H,2-5,10,13-14H2,1H3
AOKTUHZUOAKRQV-UHFFFAOYSA-N
CC(C(=NNCC1COC1)C1=CC=C(S1)C#CC1CCCC1)C1=CN=CN=C1
C22H26N4OS
null
null
5-{1-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-{2-[(oxetan-3-yl)methyl]hydrazin-1-ylidene}propan-2-yl}pyrimidine
null
null
null
InChI=1S/C23H27NO5/c1-27-20-15-19(26)21(23(29-3)22(20)28-2)18(25)12-9-16-7-10-17(11-8-16)24-13-5-4-6-14-24/h7-12,15,26H,4-6,13-14H2,1-3H3
AOKYLPWSQOIJNT-UHFFFAOYSA-N
COC1=C(OC)C(OC)=C(C(=O)C=CC2=CC=C(C=C2)N2CCCCC2)C(O)=C1
C23H27NO5
COC1=C(OC)C(OC)=C(C(=O)C=CC2=CC=C(C=C2)N2CCCCC2)C(O)=C1
null
1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one
null
null
null
InChI=1S/C22H24ClN3O7S/c1-22(2,20(24)29)26-17(27)14-15(23)16(19(28)33-5)34-18(14)25(21(26)30)10-13(32-4)11-8-6-7-9-12(11)31-3/h6-9,13H,10H2,1-5H3,(H2,24,29)
AOLCINBXXHGANX-UHFFFAOYSA-N
COC(CN1C2=C(C(Cl)=C(S2)C(=O)OC)C(=O)N(C1=O)C(C)(C)C(N)=O)C1=C(OC)C=CC=C1
C22H24ClN3O7S
null
null
methyl 3-(1-carbamoyl-1-methylethyl)-5-chloro-1-[2-methoxy-2-(2-methoxyphenyl)ethyl]-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C21H21ClF4N2O6S/c1-5-35-7-6-33-18(31)20(2,3)34-17(30)11-8-14(12(22)9-13(11)23)28-16(29)10-15(21(24,25)26)27(4)19(28)32/h8-10H,5-7H2,1-4H3
AOLFCAIHYPDWFE-UHFFFAOYSA-N
CCSCCOC(=O)C(C)(C)OC(=O)C1=C(F)C=C(Cl)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F
C21H21ClF4N2O6S
null
null
2-(ethylsulfanyl)ethyl 2-{4-chloro-2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}-2-methylpropanoate
null
null
null
InChI=1S/C28H25N7O2/c29-28-35-34-27(37-28)18-6-3-5-17(12-18)25-26(33-16-32-25)24(36)13-22-9-8-20(15-31-22)23-7-2-1-4-19(23)14-30-21-10-11-21/h1-9,12,15-16,21,30H,10-11,13-14H2,(H2,29,35)(H,32,33)
AOLHLLYEWIATIU-UHFFFAOYSA-N
NC1=NN=C(O1)C1=CC=CC(=C1)C1=C(N=CN1)C(=O)CC1=CC=C(C=N1)C1=C(CNC2CC2)C=CC=C1
C28H25N7O2
null
null
1-{5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-1H-imidazol-4-yl}-2-(5-{2-[(cyclopropylamino)methyl]phenyl}pyridin-2-yl)ethan-1-one
null
null
null
InChI=1S/C17H11Cl4FN2O/c1-8-15(16(25)11-4-2-10(19)7-13(11)22)24(17(21)23-8)14-5-3-9(18)6-12(14)20/h2-7,16,25H,1H3
AOLJNLTVRNLACZ-UHFFFAOYSA-N
CC1=C(C(O)C2=C(F)C=C(Cl)C=C2)N(C(Cl)=N1)C1=C(Cl)C=C(Cl)C=C1
C17H11Cl4FN2O
null
null
[2-chloro-1-(2,4-dichlorophenyl)-4-methyl-1H-imidazol-5-yl](4-chloro-2-fluorophenyl)methanol
null
null
null
InChI=1S/C28H30N3.2C9H7N2.Ir/c1-27(2,3)16-18-14-22-24(15-19(18)17-28(4,5)6)31-23-12-8-7-10-20(23)25-21(26(31)30-22)11-9-13-29-25;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h7-10,12-15H,16-17H2,1-6H3;2*1-5,7-8H;/q3*-1;+3
AOLNDAIUXAJYOD-UHFFFAOYSA-N
CC(C)(C)CC1=C(CC(C)(C)C)C=C2C(=C1)N1C3=[N]2[Ir+3]24([C-]5=CC=CC=C5N5C=CC=[N]25)([C-]2=CC=CC=C2N2C=CC=[N]42)[C-]2=CC=NC(=C32)C2=CC=CC=C12 |c:5,12,14,18,24,26,30,38,40,44,52,60,t:22,32,36,46,50,54,58,62,(19.72,14.94,;20.87,14.25,;21.54,15.41,;22.21,14.25,;20.87,12.9,;19.71,12.23,;19.71,10.8,;20.87,10.13,;22.03,10.8,;23.1...
C46H44IrN7
null
null
null
null
null
null
InChI=1S/C35H28IN3O2/c1-3-20-12-8-14-25-28(19-37-33(20)25)30-24-17-16-23(39(40)41)18-27(24)32(36)29(22-10-6-5-7-11-22)35-31(30)26-15-9-13-21(4-2)34(26)38-35/h5-19,30,37-38H,3-4H2,1-2H3
AOLOIDIWHKTWCO-UHFFFAOYSA-N
CCC1=C2NC=C(C3C4=C(NC5=C(CC)C=CC=C45)C(C4=CC=CC=C4)=C(I)C4=CC(=CC=C34)[N](=O)=O)C2=CC=C1
C35H28IN3O2
null
null
14-ethyl-2-(7-ethyl-1H-indol-3-yl)-9-iodo-6-nitro-10-phenyl-12-azatetracyclo[9.7.0.0³,⁸.0¹³,¹⁸]octadeca-1(11),3,5,7,9,13,15,17-octaene
null
null
null
InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22+,27+/m0/s1
AOLQWFIMADKXQA-HCUOBIAZSA-N
CNC[C@H]1OCCCC[C@@H](C)OC2=CC=C(NC(=O)C3=CC=CC=C3)C=C2C(=O)N(C[C@@H]1C)[C@@H](C)CO
C29H41N3O5
CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)C(C)CO)C)CNC
N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
N-[(2R,8S,9S)-11-[(2S)-1-hydroxypropan-2-yl]-2,9-dimethyl-8-[(methylamino)methyl]-12-oxo-2,3,4,5,6,8,9,10,11,12-decahydro-1,7,11-benzodioxazacyclotetradecin-14-yl]benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C17H28N7O6.Eu.H2O/c25-15(26)11-22-3-1-21(10-14-9-18-20-19-14)2-4-23(12-16(27)28)6-8-24(7-5-22)13-17(29)30;;/h9H,1-8,10-13H2,(H,25,26)(H,27,28)(H,29,30);;1H2/q-1;+3;/p-4
AOLSDVUCOVNRLE-UHFFFAOYSA-J
C1C([O-][Eu+3]234567([O-]C(=O)C[N]22CC[N]13CC[N]4(CC1=CN=N[N-]51)CC[N]6(CC([O-]7)=O)CC2)[OH-])=O
C17H26EuN7O7
C1C([O-][Eu+3]234567([O-]C(=O)C[N]22CC[N]13CC[N]4(CC1=CN=N[N-]51)CC[N]6(CC([O-]7)=O)CC2)[OH-])=O
null
null
null
null
null
InChI=1S/C27H23ClN2O5/c1-2-35-20-11-9-19(10-12-20)30-21(15-5-7-18(28)8-6-15)14-29-23(27(30)34)26(33)22-24(31)16-3-4-17(13-16)25(22)32/h5-12,14,16-17,31H,2-4,13H2,1H3
AOLYMWHZGGRXAY-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)N1C(=O)C(=NC=C1C1=CC=C(Cl)C=C1)C(=O)C1=C(O)C2CCC(C2)C1=O
C27H23ClN2O5
null
null
6-(4-chlorophenyl)-1-(4-ethoxyphenyl)-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C29H39N9O2/c1-5-6-14-34(3)19-25(39)35(4)21-10-15-36(16-11-21)37-17-12-23-26(29(37)40)38(33-28(23)31-2)22-8-7-20-9-13-32-27(30)24(20)18-22/h7-9,12-13,17-18,21H,5-6,10-11,14-16,19H2,1-4H3,(H2,30,32)(H,31,33)
AOMIXBDDDIRAMQ-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1CCN(CC1)N1C=CC2=C(N(N=C2NC)C2=CC3=C(C=CN=C3N)C=C2)C1=O
C29H39N9O2
null
null
N-{1-[1-(1-aminoisoquinolin-7-yl)-3-(methylamino)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]piperidin-4-yl}-2-[butyl(methyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C11H11ClF3N3O3S/c1-17-9(19)11(12,18-4-2-8(6-16)7-18)22(20,21)5-3-10(13,14)15/h2,4,7H,3,5H2,1H3,(H,17,19)
AOMNSAKBIYFCBD-UHFFFAOYSA-N
CNC(=O)C(Cl)(N1C=CC(=C1)C#N)[S](=O)(=O)CCC(F)(F)F
C11H11ClF3N3O3S
null
null
2-chloro-2-(3-cyano-1H-pyrrol-1-yl)-N-methyl-2-(3,3,3-trifluoropropanesulfonyl)acetamide
null
null
null
InChI=1S/C6H13NO2S/c1-3-6(10-4-2)5-7(8)9/h6H,3-5H2,1-2H3
AOMOXXHFXLKJGY-UHFFFAOYSA-N
CCC(C[N+](=O)[O-])SCC
C6H13NO2S
CCC(C[N+](=O)[O-])SCC
2-ethylsulfanyl-1-nitrobutane
2-(ethylsulfanyl)-1-nitrobutane
{"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003862","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0004117","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"cn":1,"de":1,"ep":2,"jp":1,"sg":1,"tw":1,"us":1}
null
InChI=1S/C21H13F3N2O2/c1-2-21(27)28-8-7-16(17-10-15(22)4-6-20(17)24)18(12-26)13-3-5-19(23)14(9-13)11-25/h1,3-6,9-10,16,18H,7-8H2/t16-,18+/m1/s1
AOMRVNXBVVMYGK-PWQNQZOASA-N
FC1=CC([C@@H](CCOC(=O)C#C)[C@@H](C#N)C2=CC(C#N)=C(F)C=C2)=C(F)C=C1
C21H13F3N2O2
null
null
(3S,4R)-4-cyano-4-(3-cyano-4-fluorophenyl)-3-(2,5-difluorophenyl)butyl prop-2-ynoate
null
null
null
InChI=1S/C16H13Cl2NO4/c17-11-5-6-14(12(18)8-11)23-13-4-2-1-3-10(13)7-15(20)19-9-16(21)22/h1-6,8H,7,9H2,(H,19,20)(H,21,22)
AOMVTOLZQASPLF-UHFFFAOYSA-N
OC(=O)CNC(=O)CC1=C(OC2=C(Cl)C=C(Cl)C=C2)C=CC=C1
C16H13Cl2NO4
null
null
2-{2-[2-(2,4-dichlorophenoxy)phenyl]acetamido}acetic acid
null
null
null
InChI=1S/C20H24O8/c1-9-7-15-16(8-10(9)2)18(26-12(4)22)20(28-14(6)24)19(27-13(5)23)17(15)25-11(3)21/h7-8,17-20H,1-6H3/t17-,18+,19-,20+
AONAIQOVKHWMPM-FGYAAKKASA-N
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2=CC(C)=C(C)C=C2[C@H]1OC(C)=O
C20H24O8
null
null
(1S,2S,3R,4R)-1,3,4-tris(acetyloxy)-6,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl acetate
null
null
null
InChI=1S/C25H19Cl2F5N4O3S/c1-3-40-20-11-39-22(21(20)25(30,31)32)13-7-17(27)19(8-16(13)26)38-10-14-12(15-9-24(15,28)29)5-4-6-18(14)36-23(37)35(2)33-34-36/h4-8,11,15H,3,9-10H2,1-2H3
AONHQKHNDNCDGX-UHFFFAOYSA-N
CCSC1=COC(=C1C(F)(F)F)C1=CC(Cl)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1Cl
C25H19Cl2F5N4O3S
CCSC1=COC(=C1C(F)(F)F)C1=CC(Cl)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1Cl
null
1-[2-({2,5-dichloro-4-[4-(ethylsulfanyl)-3-(trifluoromethyl)furan-2-yl]phenoxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H14N2O5/c1-9-4-5-16-12(6-9)17-7-10(14(19)21-2)13(18)11(8-17)15(20)22-3/h4-8H,1-3H3
AONLOKVWXDIJFR-UHFFFAOYSA-N
CC1=CC(=NC=C1)N2C=C(C(=O)C(=C2)C(=O)OC)C(=O)OC
C15H14N2O5
CC1=CC(=NC=C1)N2C=C(C(=O)C(=C2)C(=O)OC)C(=O)OC
dimethyl 1-(4-methyl-2-pyridinyl)-4-oxopyridine-3,5-dicarboxylate
3,5-dimethyl 4'-methyl-4-oxo-4H-[1,2'-bipyridine]-3,5-dicarboxylate
{"alternativeParents":["CHEMONTID:0001562","CHEMONTID:0004152","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0003487","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002414","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C17H20IOSi.CHF3O3S/c1-13(19)14-10-11-17(20(2,3)4)16(12-14)18-15-8-6-5-7-9-15;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
AONMIFCZMCWVDM-UHFFFAOYSA-M
CC(=O)C1=CC(=C(C=C1)[Si](C)(C)C)[I+]C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
C18H20F3IO4SSi
CC(=O)C1=CC(=C(C=C1)[Si](C)(C)C)[I+]C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
(5-acetyl-2-trimethylsilylphenyl)-phenyliodanium;trifluoromethanesulfonate
[5-acetyl-2-(trimethylsilyl)phenyl](phenyl)iodanium trifluoromethanesulfonate
null
null
null
InChI=1S/C17H11F6N3O3S/c1-9-25-15(29-26-9)13-7-24-8-14(16(18,19)20)12(13)6-10-2-4-11(5-3-10)30(27,28)17(21,22)23/h2-5,7-8H,6H2,1H3
AONOUVNNTLVXMF-UHFFFAOYSA-N
CC1=NOC(=N1)C1=CN=CC(=C1CC1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F)C(F)(F)F
C17H11F6N3O3S
null
null
3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-trifluoromethanesulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C22H17F3N4O3S2/c23-22(24,25)13-3-1-2-12(8-13)15(6-7-30)19(31)29-21-28-16-5-4-14(9-18(16)34-21)27-20(32)17-10-33-11-26-17/h1-5,8-11,15,30H,6-7H2,(H,27,32)(H,28,29,31)
AONOZIXYHRDVRO-UHFFFAOYSA-N
OCCC(C(=O)NC1=NC2=CC=C(NC(=O)C3=CSC=N3)C=C2S1)C1=CC(=CC=C1)C(F)(F)F
C22H17F3N4O3S2
C1=CC(=CC(=C1)C(F)(F)F)C(CCO)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)C4=CSC=N4
N-[2-[[4-hydroxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
N-(2-{4-hydroxy-2-[3-(trifluoromethyl)phenyl]butanamido}-1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000311","CHEMONTID:0002008","CHEMONTID:0003282","CHEMONTID:0004817","CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"wo":1,"us":2}
null
InChI=1S/C22H24F2N4O4/c1-14(25-28(3)13-16-12-17(23)10-11-19(16)24)15(2)26-32-20-9-7-6-8-18(20)21(27-31-5)22(29)30-4/h6-12H,13H2,1-5H3/b25-14+,26-15+,27-21+
AONPKSCBVIZUME-PSCVYLKQSA-N
CO\N=C(\C(=O)OC)C1=C(O\N=C(/C)\C(\C)=N\N(C)CC2=C(F)C=CC(F)=C2)C=CC=C1
C22H24F2N4O4
null
null
methyl (2E)-2-(2-{[(E)-[(3E)-3-{2-[(2,5-difluorophenyl)methyl]-2-methylhydrazin-1-ylidene}butan-2-ylidene]amino]oxy}phenyl)-2-(methoxyimino)acetate
null
null
null
InChI=1S/C22H25N7O4S/c1-24-14-19-26-22(29(27-19)17-7-3-2-6-16(17)21(23)31)18(30)12-15-8-9-20(25-13-15)28-10-4-5-11-34(28,32)33/h2-3,6-9,13,24H,4-5,10-12,14H2,1H3,(H2,23,31)
AONSIRBOFRCHKG-UHFFFAOYSA-N
CNCC1=NN(C(=N1)C(=O)CC1=CN=C(C=C1)N1CCCC[S]1(=O)=O)C1=C(C=CC=C1)C(N)=O
C22H25N7O4S
null
null
2-(5-{2-[6-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)pyridin-3-yl]acetyl}-3-[(methylamino)methyl]-1H-1,2,4-triazol-1-yl)benzamide
null
null
null
InChI=1S/C15H19NO4/c1-4-19-14(17)12-9(3)13(15(18)20-5-2)16-11-8-6-7-10(11)12/h4-8H2,1-3H3
AONVCNSKKCCUHO-UHFFFAOYSA-N
CCOC(=O)C1=C(C(=NC2=C1CCC2)C(=O)OCC)C
C15H19NO4
CCOC(=O)C1=C(C(=NC2=C1CCC2)C(=O)OCC)C
diethyl 3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-2,4-dicarboxylate
2,4-diethyl 3-methyl-5H,6H,7H-cyclopenta[b]pyridine-2,4-dicarboxylate
null
null
null
InChI=1S/C23H22ClF4N3O5S/c1-10(2)17(20(34)36-18-19(33)29-9-22(18,3)4)37-14-7-13(12(25)6-11(14)24)31-16(32)8-15(23(26,27)28)30(5)21(31)35/h6-8,18H,9H2,1-5H3,(H,29,33)
AONVPWVDQMEBPR-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SC(=C(C)C)C(=O)OC2C(=O)NCC2(C)C)=C(Cl)C=C1F
C23H22ClF4N3O5S
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SC(=C(C)C)C(=O)OC2C(=O)NCC2(C)C)=C(Cl)C=C1F
null
4,4-dimethyl-2-oxopyrrolidin-3-yl 2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-3-methylbut-2-enoate
null
null
null
InChI=1S/C52H34N2/c1-2-9-35(10-3-1)39-17-19-49-47-15-6-7-16-48(47)50-20-18-41(34-52(50)51(49)33-39)46-14-5-4-13-45(46)40-12-8-11-38(29-40)44-31-42(36-21-25-53-26-22-36)30-43(32-44)37-23-27-54-28-24-37/h1-34H
AOOAUDAFNQZTCO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=CC=CC=C4C5=C3C=C(C=C5)C6=CC=CC=C6C7=CC(=CC=C7)C8=CC(=CC(=C8)C9=CC=NC=C9)C1=CC=NC=C1
C52H34N2
C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=CC=CC=C4C5=C3C=C(C=C5)C6=CC=CC=C6C7=CC(=CC=C7)C8=CC(=CC(=C8)C9=CC=NC=C9)C1=CC=NC=C1
4-[3-[3-[2-(11-phenyltriphenylen-2-yl)phenyl]phenyl]-5-pyridin-4-ylphenyl]pyridine
4-{3'-[2-(11-phenyltriphenylen-2-yl)phenyl]-5-(pyridin-4-yl)-[1,1'-biphenyl]-3-yl}pyridine
null
{"us":3}
null
InChI=1S/C11H22Si2/c1-9-8-10(12(2,3)4)11(9)13(5,6)7/h8,11H,1H2,2-7H3
AOOCYGCLZCVXNN-UHFFFAOYSA-N
C[Si](C)(C)C1C(=C)C=C1[Si](C)(C)C
C11H22Si2
null
null
trimethyl[3-methylidene-4-(trimethylsilyl)cyclobut-1-en-1-yl]silane
null
null
null
InChI=1S/C26H30ClN7O4/c1-16(13-38-14-18-9-22(28)32-23(10-18)37-4)30-26(35)34-15-29-24-20(11-21(27)31-25(24)34)33(2)12-17-5-7-19(36-3)8-6-17/h5-11,15-16H,12-14H2,1-4H3,(H2,28,32)(H,30,35)/t16-/m1/s1
AOOQQQALJAMLRR-MRXNPFEDSA-N
COC1=CC=C(CN(C)C2=C3N=CN(C(=O)N[C@H](C)COCC4=CC(N)=NC(OC)=C4)C3=NC(Cl)=C2)C=C1
C26H30ClN7O4
COC1=CC=C(CN(C)C2=C3N=CN(C(=O)NC(C)COCC4=CC(N)=NC(OC)=C4)C3=NC(Cl)=C2)C=C1
null
N-[(2R)-1-[(2-amino-6-methoxypyridin-4-yl)methoxy]propan-2-yl]-5-chloro-7-{[(4-methoxyphenyl)methyl](methyl)amino}-3H-imidazo[4,5-b]pyridine-3-carboxamide
null
null
null
InChI=1S/C23H26F2N2O3/c1-7-17-19(15-9-14(24)10-18(25)16(15)11-23(17,5)6)20-21(30-13(4)28)12(3)26-27(8-2)22(20)29/h9-10H,7-8,11H2,1-6H3
AOORLWVYLLGKFH-UHFFFAOYSA-N
CCN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C(CC)C(C)(C)CC2=C(F)C=C(F)C=C12
C23H26F2N2O3
null
null
1-ethyl-5-(2-ethyl-5,7-difluoro-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C23H23N5O3/c1-29-16-11-15(12-17(13-16)30-2)19-14-21(28-7-9-31-10-8-28)26-22-18(19)3-5-24-23(22)20-4-6-25-27-20/h3-6,11-14H,7-10H2,1-2H3,(H,25,27)
AOOROFSBHZBQSD-UHFFFAOYSA-N
COC1=CC(=CC(=C1)C2=CC(=NC3=C2C=CN=C3C4=CC=NN4)N5CCOCC5)OC
C23H23N5O3
COC1=CC(=CC(=C1)C2=CC(=NC3=C2C=CN=C3C4=CC=NN4)N5CCOCC5)OC
4-[4-(3,5-dimethoxyphenyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
4-(3,5-dimethoxyphenyl)-2-(morpholin-4-yl)-8-(1H-pyrazol-3-yl)-1,7-naphthyridine
null
{"us":1}
null
InChI=1S/C33H26N4O6/c1-41-28-15-21(16-29(42-2)32(28)43-3)33(40)34-22-8-6-7-20(14-22)27-18-37(36-35-27)17-19-11-12-25-26(13-19)31(39)24-10-5-4-9-23(24)30(25)38/h4-16,18H,17H2,1-3H3,(H,34,40)
AOOSQCUCGZIGKW-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)C(=O)NC1=CC=CC(=C1)C1=CN(CC2=CC=C3C(=O)C4=CC=CC=C4C(=O)C3=C2)N=N1
C33H26N4O6
null
null
N-(3-{1-[(9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)-3,4,5-trimethoxybenzamide
null
null
null
InChI=1S/C19H22N10O4S2/c20-6-7-29-8-10(9-29)34(30,31)14-5-4-11(12-2-1-3-13-16(12)24-19(21)23-13)15(17(14)35(22,32)33)18-25-27-28-26-18/h1-5,10H,6-9,20H2,(H3,21,23,24)(H2,22,32,33)(H,25,26,27,28)
AOOWLDAPBPQIRG-UHFFFAOYSA-N
C1C(CN1CCN)S(=O)(=O)C2=C(C(=C(C=C2)C3=C4C(=CC=C3)NC(=N4)N)C5=NNN=N5)S(=O)(=O)N
C19H22N10O4S2
C1C(CN1CCN)S(=O)(=O)C2=C(C(=C(C=C2)C3=C4C(=CC=C3)NC(=N4)N)C5=NNN=N5)S(=O)(=O)N
3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)azetidin-3-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
3-(2-amino-1H-1,3-benzodiazol-7-yl)-6-{[1-(2-aminoethyl)azetidin-3-yl]sulfonyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C26H29F3N2O5S/c1-17(2)25(33)31(37(34,35)16-18-5-3-6-20(13-18)26(27,28)29)21-9-10-23-19(14-21)8-11-24(32)30(23)15-22-7-4-12-36-22/h3,5-6,9-10,13-14,17,22H,4,7-8,11-12,15-16H2,1-2H3
AOOWLWVDSWZENP-UHFFFAOYSA-N
CC(C)C(=O)N(C1=CC=C2N(CC3CCCO3)C(=O)CCC2=C1)[S](=O)(=O)CC1=CC(=CC=C1)C(F)(F)F
C26H29F3N2O5S
null
null
2-methyl-N-{2-oxo-1-[(oxolan-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}-N-{[3-(trifluoromethyl)phenyl]methanesulfonyl}propanamide
null
null
null
InChI=1S/2C7H12NO2S2.Ni/c2*1-2-3-4-5(6(9)10)8-7(11)12;/h2*5,8H,2-4H2,1H3,(H,9,10);/q2*-1;+2
AOOYWCWEJXMOIB-UHFFFAOYSA-N
CCCCC(NC1=[S][Ni++]2([S-]1)[S-]C(NC(CCCC)C([O-])=O)=[S]2)C([O-])=O.[H+].[H+]
C14H24N2NiO4S4
null
null
null
null
null
null
InChI=1S/C29H41N2.C18BF15N3.C6H5.C4H9N.Nb/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;20-4-1(5(21)11(27)16(32)10(4)26)19(36-37-35,2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-2-4-6-5-3-1;1-4(2,3)5;/h11-21H,1-10H3;;1-5H;1-3H3;/q3*-1;-2;+5
AOPDJKTVVANFJD-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1[N]1=C(C)[CH-]C(C)=[N](C2=C(C=CC=C2C(C)C)C(C)C)[Nb+5]1([N-]=[N+]=[N-][B+3]([C-]1=C(F)C(F)=C(F)C(F)=C1F)([C-]1=C(F)C(F)=C(F)C(F)=C1F)[C-]1=C(F)C(F)=C(F)C(F)=C1F)(=[N--]C(C)(C)C)[C-]1=CC=CC=C1
C57H55BF15N6Nb
null
null
null
null
null
null
InChI=1S/C43H78N12O15/c1-21(2)15-24(45)35(61)53-30(18-56)42(68)55-32(20-58)41(67)52-29(17-23(5)6)38(64)48-25(9-7-8-14-44)36(62)51-28(16-22(3)4)39(65)49-26(10-12-33(46)59)37(63)54-31(19-57)40(66)50-27(43(69)70)11-13-34(47)60/h21-32,56-58H,7-20,44-45H2,1-6H3,(H2,46,59)(H2,47,60)(H,48,64)(H,49,65)(H,50,66)(H,51,62)(H,52,6...
AOPKZRIXKIDFPT-MQAKNACASA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C43H78N12O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]hexanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5+,11-8+,12-6+,13-7+/t17-,18+,19-/m1/s1
AOPOCGPBAIARAV-XZGALXGLSA-N
CC[C@H](/C=C/C=C/C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O)O
C20H30O5
CCC(C=CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O
(5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
(5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002949","CHEMONTID:0000341","CHEMONTID:0000339","CHEMONTID:0001661","CHEMONTID:0002286","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Hydroxyeicosapentaenoic acid","Long-chain fatty acid","H...
{"us":1}
null
InChI=1S/C22H25BrClN5O4/c1-2-8-33-22(13-30,14-31)12-26-20-10-15(9-19(24)29(20)32)18-6-7-25-21(28-18)27-17-5-3-4-16(23)11-17/h3-7,9-11,26,30-31H,2,8,12-14H2,1H3,(H,25,27,28)
AOPOPBDXTFEHSC-UHFFFAOYSA-N
CCCOC(CO)(CO)CNC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(Br)=CC=C2)=NC=C1
C22H25BrClN5O4
null
null
4-{2-[(3-bromophenyl)amino]pyrimidin-4-yl}-2-chloro-6-{[3-hydroxy-2-(hydroxymethyl)-2-propoxypropyl]amino}-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C21H17BrF3IN6O2S/c1-30-17(18(34-3)19(27-30)21(23,24)25)11-7-8-16(13(22)9-11)35-10-12-14(26)5-4-6-15(12)32-20(33)31(2)28-29-32/h4-9H,10H2,1-3H3
AOPQGPFPMLPPBP-UHFFFAOYSA-N
COC1=C(N(C)N=C1C(F)(F)F)C1=CC(Br)=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1
C21H17BrF3IN6O2S
null
null
1-{2-[({2-bromo-4-[4-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}sulfanyl)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H13NO2/c1-3-4-7(5-6-9)8(10)11-2/h7H,3-5H2,1-2H3/t7-/m1/s1
AOPQKATXXYHJNZ-SSDOTTSWSA-N
CCC[C@H](CC#N)C(=O)OC
C8H13NO2
CCCC(CC#N)C(=O)OC
methyl (2R)-2-(cyanomethyl)pentanoate
methyl (2R)-2-(cyanomethyl)pentanoate
null
null
null
InChI=1S/C22H25N5O3/c1-16(28)24-21-13-18(5-7-22(21)27(29)30)20-6-4-17(12-19(20)14-23)15-26-9-3-8-25(2)10-11-26/h4-7,12-13H,3,8-11,15H2,1-2H3,(H,24,28)
AOPQPACJAXLDMU-UHFFFAOYSA-N
CN1CCCN(CC2=CC(C#N)=C(C=C2)C2=CC(NC(C)=O)=C(C=C2)[N](=O)=O)CC1
C22H25N5O3
CN1CCCN(CC2=CC(C#N)=C(C=C2)C2=CC(NC(C)=O)=C(C=C2)N(=O)=O)CC1
N-[5-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-nitrophenyl]acetamide
N-{2'-cyano-4'-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitro-[1,1'-biphenyl]-3-yl}acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001846","CHEMONTID:0000036","CHEMONTID:0004506","CHEMONTID:0000185","CHEMONTID:0004612","CHEMONTID:0001530","CHEMONTID:0002673","CHEMONTID:0002923","CHEMONTID:0003899","CHEMONTID:0003922","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:000...
{"us":1}
null
InChI=1S/C21H19ClN6O7S2/c1-13(29)24-8-16(30)34-18(17(31)36-14-5-3-2-4-6-14)35-21(32)28-12-33-11-27(20(28)26-10-23)9-15-7-25-19(22)37-15/h2-7,18H,8-9,11-12H2,1H3,(H,24,29)/b26-20+
AOPQVSXNWOGXCO-LHLOQNFPSA-N
CC(=O)NCC(=O)OC(OC(=O)N1COCN(CC2=CN=C(Cl)S2)\C1=N/C#N)C(=O)SC1=CC=CC=C1
C21H19ClN6O7S2
null
null
1-[(4E)-5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(cyanoimino)-1,3,5-oxadiazinane-3-carbonyloxy]-2-oxo-2-(phenylsulfanyl)ethyl 2-acetamidoacetate
null
null
null
InChI=1S/C27H49N11O12S/c1-12(41)20(38-21(44)13(28)4-3-6-32-27(30)31)25(48)33-9-19(43)34-15(8-18(29)42)22(45)36-17(11-40)24(47)37-16(10-39)23(46)35-14(26(49)50)5-7-51-2/h12-17,20,39-41H,3-11,28H2,1-2H3,(H2,29,42)(H,33,48)(H,34,43)(H,35,46)(H,36,45)(H,37,47)(H,38,44)(H,49,50)(H4,30,31,32)/t12-,13+,14+,15+,16+,17+,20+/m1/...
AOPSKOYAJGJIAY-WNTNUOBASA-N
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(O)=O
C27H49N11O12S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanamido]acetamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid
null
null
null
InChI=1S/C26H32N6O4/c27-26(28)30-15-6-13-22(25(35)36)32-24(34)21(12-4-9-17-7-2-1-3-8-17)31-23(33)19-10-5-11-20-18(19)14-16-29-20/h1-3,5,7-8,10-11,14,16,21-22,29H,4,6,9,12-13,15H2,(H,31,33)(H,32,34)(H,35,36)(H4,27,28,30)/t21-,22+/m1/s1
AOPUJYYDGKEVMD-YADHBBJMSA-N
NC(=N)NCCC[C@H](NC(=O)[C@@H](CCCC1=CC=CC=C1)NC(=O)C1=C2C=CNC2=CC=C1)C(O)=O
C26H32N6O4
NC(=N)NCCCC(NC(=O)C(CCCC1=CC=CC=C1)NC(=O)C1=C2C=CNC2=CC=C1)C(O)=O
null
(2S)-5-carbamimidamido-2-[(2R)-2-[(1H-indol-4-yl)formamido]-5-phenylpentanamido]pentanoic acid
null
null
null
InChI=1S/C12H14F5N3O2S/c1-7(9-19-8(6-18)22-20-9)10(2,3)23(21)5-4-11(13,14)12(15,16)17/h7H,4-5H2,1-3H3
AOPXWPONIRXHNU-UHFFFAOYSA-N
CC(C1=NOC(=N1)C#N)C(C)(C)[S](=O)CCC(F)(F)C(F)(F)F
C12H14F5N3O2S
null
null
3-[3-methyl-3-(3,3,4,4,4-pentafluorobutanesulfinyl)butan-2-yl]-1,2,4-oxadiazole-5-carbonitrile
null
null
null
InChI=1S/C26H29FN4O4/c1-6-18-19(14-35-25(18)16(3)4)17-11-12-24(21(27)13-17)34-15-20-22(9-8-10-23(20)33-7-2)31-26(32)30(5)28-29-31/h8-14,16H,6-7,15H2,1-5H3
AOQBJNFKONQQJW-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=COC(C(C)C)=C1CC
C26H29FN4O4
null
null
1-[3-ethoxy-2-({4-[4-ethyl-5-(propan-2-yl)furan-3-yl]-2-fluorophenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H19NO/c1-10(2)13(3,4)14-12(15)11-8-6-5-7-9-11/h5-10H,1-4H3,(H,14,15)
AOQDDEZAJKDUSD-UHFFFAOYSA-N
CC(C)C(C)(C)NC(=O)C1=CC=CC=C1
C13H19NO
CC(C)C(C)(C)NC(=O)C1=CC=CC=C1
N-(2,3-dimethylbutan-2-yl)benzamide
N-(2,3-dimethylbutan-2-yl)benzamide
{"alternativeparents":["CHEMONTID:0000321","CHEMONTID:0001663","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000178","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","su...
null
null
InChI=1S/C17H16F5N5O4S/c1-3-26-13(28)10(6-24-16(26)31-8-11(18)19)12-14(32(29,30)4-2)27-7-9(17(20,21)22)5-23-15(27)25-12/h5-7,11H,3-4,8H2,1-2H3
AOQDXIAQDZMSFP-UHFFFAOYSA-N
CCN1C(OCC(F)F)=NC=C(C2=C(N3C=C(C=NC3=N2)C(F)(F)F)[S](=O)(=O)CC)C1=O
C17H16F5N5O4S
null
null
2-(2,2-difluoroethoxy)-5-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-3-ethyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C17H18F3N3O5/c1-25-10-4-3-5-13(24)27-23-15(26-2)12-8-6-11(7-9-12)14-21-16(28-22-14)17(18,19)20/h6-9H,3-5,10H2,1-2H3
AOQGNPOCNCSAME-UHFFFAOYSA-N
COCCCCC(=O)ON=C(OC)C1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C17H18F3N3O5
null
null
[methoxy({4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methylidene]amino 5-methoxypentanoate
null
null
null
InChI=1S/C18H22N8O2S2/c1-11-7-6-8-14(26-18(27)25(3)23-24-26)13(11)9-30-17(29-5)22-21-16(28-4)15-12(2)19-10-20-15/h6-8,10H,9H2,1-5H3,(H,19,20)
AOQGOBPCUDVJAJ-UHFFFAOYSA-N
COC(=NN=C(SC)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=C(C)N=CN1
C18H22N8O2S2
null
null
methyl 4-methyl-N-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)(methylsulfanyl)methylidene]-1H-imidazole-5-carbohydrazonate
null
null
null
InChI=1S/C22H22Cl2F2N2O4S2/c1-6-7-28-18(29)14(15(17(27-28)31-5)32-20(30)22(2,3)4)13-11-8-10(23)9-12(24)16(11)33-19(13)34-21(25)26/h8-9,21H,6-7H2,1-5H3
AOQGYJAAIBPFPF-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)C(C)(C)C)=C(C2=C(SC(F)F)SC3=C(Cl)C=C(Cl)C=C23)C1=O
C22H22Cl2F2N2O4S2
CCCN1N=C(OC)C(OC(=O)C(C)(C)C)=C(C2=C(SC(F)F)SC3=C(Cl)C=C(Cl)C=C23)C1=O
null
5-{5,7-dichloro-2-[(difluoromethyl)sulfanyl]-1-benzothiophen-3-yl}-3-methoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C23H21ClN8O2/c1-14-20(24)21(32(2)31-14)22(33)28-13-15-4-7-17(8-5-15)34-19-9-6-16(12-18(19)25)29-30-23-26-10-3-11-27-23/h3-12H,13,25H2,1-2H3,(H,28,33)
AOQIJZIBXLUENZ-UHFFFAOYSA-N
CN1N=C(C)C(Cl)=C1C(=O)NCC1=CC=C(OC2=C(N)C=C(C=C2)N=NC2=NC=CC=N2)C=C1
C23H21ClN8O2
null
null
N-[(4-{2-amino-4-[2-(pyrimidin-2-yl)diazen-1-yl]phenoxy}phenyl)methyl]-4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C18H17ClN4O3/c1-11-14(10-15(24)25-2)16(12-4-6-13(19)7-5-12)23(22-11)17-18(26-3)21-9-8-20-17/h4-9H,10H2,1-3H3
AOQISEJVSSKZCN-UHFFFAOYSA-N
COC(=O)CC1=C(N(N=C1C)C1=NC=CN=C1OC)C1=CC=C(Cl)C=C1
C18H17ClN4O3
null
null
methyl 2-[5-(4-chlorophenyl)-1-(3-methoxypyrazin-2-yl)-3-methyl-1H-pyrazol-4-yl]acetate
null
null
null
InChI=1S/C10H11F3N4OS/c1-9(8(15)18,19-3-2-10(11,12)13)17-5-7(4-14)16-6-17/h5-6H,2-3H2,1H3,(H2,15,18)
AOQKWJDWITZJSE-UHFFFAOYSA-N
CC(SCCC(F)(F)F)(N1C=NC(=C1)C#N)C(N)=O
C10H11F3N4OS
null
null
2-(4-cyano-1H-imidazol-1-yl)-2-[(3,3,3-trifluoropropyl)sulfanyl]propanamide
null
null
null
InChI=1S/C18H14BrClF2N2O/c1-3-10-4-6-12(7-5-10)24-17(16(19)18(25)23(24)2)15-13(20)8-11(21)9-14(15)22/h4-9H,3H2,1-2H3
AOQLLIYVWGIBMS-UHFFFAOYSA-N
CCC1=CC=C(C=C1)N1N(C)C(=O)C(Br)=C1C1=C(Cl)C=C(F)C=C1F
C18H14BrClF2N2O
null
null
4-bromo-5-(2-chloro-4,6-difluorophenyl)-1-(4-ethylphenyl)-2-methyl-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C18H22O2/c1-12(16(19)14-6-4-3-5-7-14)17(20)18(2)11-13-8-9-15(18)10-13/h3-9,12-13,15-16,19H,10-11H2,1-2H3
AOQLPEOGAZKPMU-UHFFFAOYSA-N
CC(C(O)C1=CC=CC=C1)C(=O)C1(C)CC2CC1C=C2
C18H22O2
CC(C(O)C1=CC=CC=C1)C(=O)C1(C)CC2CC1C=C2
null
3-hydroxy-2-methyl-1-{2-methylbicyclo[2.2.1]hept-5-en-2-yl}-3-phenylpropan-1-one
null
null
null
InChI=1S/C27H28N6O2S2/c1-16-7-6-9-21(33-27(34)32(2)30-31-33)20(16)15-37-25(18-13-14-18)28-29-26(36-3)23-19-8-4-5-10-22(19)35-24(23)17-11-12-17/h4-10,17-18H,11-15H2,1-3H3
AOQNVTXLCSNBTG-UHFFFAOYSA-N
CSC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=C(OC2=CC=CC=C12)C1CC1
C27H28N6O2S2
null
null
1-[2-({[cyclopropyl({2-[(2-cyclopropyl-1-benzofuran-3-yl)(methylsulfanyl)methylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H16N2O2/c17-12-5-1-9(2-6-12)8-18-15(19)13-10-3-4-11(7-10)14(13)16(18)20/h1-6,10-11,13-14H,7-8,17H2/t10-,11+,13-,14+
AOQRNEGVHFOKEP-WVKUQDAKSA-N
[H][C@]12C[C@]([H])(C=C1)[C@]1([H])C(=O)N(CC3=CC=C(N)C=C3)C(=O)[C@]21[H]
C16H16N2O2
[H]C12CC([H])(C=C1)C1([H])C(=O)N(CC3=CC=C(N)C=C3)C(=O)C21[H]
null
(1R,2S,6R,7S)-4-[(4-aminophenyl)methyl]-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione
null
null
null
InChI=1S/C28H29N3O6/c1-6-35-23-13-19(14-24(36-7-2)26(23)37-8-3)27-30-16-21(25(33)20(15-29)18(5)32)28(34)31(27)22-12-10-9-11-17(22)4/h9-14,16,32H,6-8H2,1-5H3
AOQSNGGPWJBAMW-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1OCC)C1=NC=C(C(=O)C(C#N)=C(C)O)C(=O)N1C1=C(C)C=CC=C1
C28H29N3O6
null
null
3-hydroxy-2-[1-(2-methylphenyl)-6-oxo-2-(3,4,5-triethoxyphenyl)-1,6-dihydropyrimidine-5-carbonyl]but-2-enenitrile
null
null
null
InChI=1S/C26H23F3N2O3S/c1-34-24-25(32)31(18-14-20(28)23(21(29)15-18)30-9-11-35-12-10-30)22-8-7-17(27)13-19(22)26(24,33)16-5-3-2-4-6-16/h2-8,13-15,24,33H,9-12H2,1H3
AOQUOTMZLSWGTH-UHFFFAOYSA-N
COC1C(=O)N(C2=CC(F)=C(N3CCSCC3)C(F)=C2)C2=CC=C(F)C=C2C1(O)C1=CC=CC=C1
C26H23F3N2O3S
COC1C(=O)N(C2=CC(F)=C(N3CCSCC3)C(F)=C2)C2=CC=C(F)C=C2C1(O)C1=CC=CC=C1
null
1-[3,5-difluoro-4-(thiomorpholin-4-yl)phenyl]-6-fluoro-4-hydroxy-3-methoxy-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C18H11NO3S/c20-18(21)12-6-7-13-14(10-12)22-17(19-13)16-9-8-15(23-16)11-4-2-1-3-5-11/h1-10H,(H,20,21)
AOQZYIUMSOSVSJ-UHFFFAOYSA-N
OC(=O)C1=CC=C2N=C(OC2=C1)C1=CC=C(S1)C1=CC=CC=C1
C18H11NO3S
null
null
2-(5-phenylthiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
null
null
null
InChI=1S/C10H10ClN3O9S.K/c1-5(23-24(20,21)22)2-9(15)12-10-7(11)3-6(13(16)17)4-8(10)14(18)19;/h3-5H,2H2,1H3,(H,12,15)(H,20,21,22);
AORHHZFVEZDHHT-UHFFFAOYSA-N
[K].CC(CC(=O)NC1=C(C=C(C=C1Cl)[N](=O)=O)[N](=O)=O)O[S](O)(=O)=O
C10H10ClKN3O9S
null
null
({1-[(2-chloro-4,6-dinitrophenyl)carbamoyl]propan-2-yl}oxy)sulfonic acid potassium
null
null
null
InChI=1S/C23H20ClF3N4O4S/c1-12-8-19(16(24)9-13(12)15-11-36-21(34-4)20(15)23(25,26)27)35-10-14-17(6-5-7-18(14)33-3)31-22(32)30(2)28-29-31/h5-9,11H,10H2,1-4H3
AORHTLAKHGKHDE-UHFFFAOYSA-N
COC1=C(C(=CS1)C1=C(C)C=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C(Cl)=C1)C(F)(F)F
C23H20ClF3N4O4S
COC1=C(C(=CS1)C1=C(C)C=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C(Cl)=C1)C(F)(F)F
null
1-[2-({2-chloro-4-[5-methoxy-4-(trifluoromethyl)thiophen-3-yl]-5-methylphenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H33ClN4O/c26-22-7-9-23(10-8-22)28-25(31)29-24-6-2-1-5-21(24)18-30-14-11-19(12-15-30)16-20-4-3-13-27-17-20/h3-4,7-10,13,17,19,21,24H,1-2,5-6,11-12,14-16,18H2,(H2,28,29,31)/t21-,24-/m1/s1
AORIRYWDNJVCCZ-ZJSXRUAMSA-N
ClC1=CC=C(NC(=O)N[C@@H]2CCCC[C@@H]2CN2CCC(CC3=CN=CC=C3)CC2)C=C1
C25H33ClN4O
ClC1=CC=C(NC(=O)NC2CCCCC2CN2CCC(CC3=CN=CC=C3)CC2)C=C1
null
3-(4-chlorophenyl)-1-[(1R,2R)-2-({4-[(pyridin-3-yl)methyl]piperidin-1-yl}methyl)cyclohexyl]urea
null
null
null
InChI=1S/C69H108N24O25/c1-8-31(4)53(67(115)81-33(6)56(104)90-47(26-95)65(113)87-45(21-51(101)102)62(110)84-41(69(117)118)11-9-10-16-70)92-66(114)52(30(2)3)91-63(111)44(20-49(73)98)86-61(109)43(19-37-24-76-29-79-37)88-68(116)54(34(7)96)93-59(107)40(13-15-50(99)100)83-64(112)46(25-94)89-55(103)32(5)80-58(106)39(12-14-48(...
AORMNIPEMMROAO-YDDPKHNQSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C69H108N24O25
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]propanamido]-3-hydroxypropanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5...
null
null
null
InChI=1S/C22H18F5N7O4S/c1-32-20(35)34(31-30-32)15-5-3-4-12(14-10-21(14,23)24)13(15)11-38-18-8-9-33(29-18)19-16(39(36)22(25,26)27)6-7-17(28-19)37-2/h3-9,14H,10-11H2,1-2H3
AORQFHJXWUBKDC-UHFFFAOYSA-N
COC1=NC(N2C=CC(OCC3=C(C=CC=C3N3N=NN(C)C3=O)C3CC3(F)F)=N2)=C(C=C1)[S](=O)C(F)(F)F
C22H18F5N7O4S
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({[1-(6-methoxy-3-trifluoromethanesulfinylpyridin-2-yl)-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/C22H19ClN4O2S2/c1-30-18-11-10-15(21(23)16(18)12-27-25-13-24-26-27)22(29)20-17(28)8-5-9-19(20)31-14-6-3-2-4-7-14/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3
AORSCTNTIRVDOU-UHFFFAOYSA-N
CSC1=C(CN2N=CN=N2)C(Cl)=C(C=C1)C(=O)C1=C(CCCC1=O)SC1=CC=CC=C1
C22H19ClN4O2S2
null
null
2-[2-chloro-4-(methylsulfanyl)-3-[(2H-1,2,3,4-tetrazol-2-yl)methyl]benzoyl]-3-(phenylsulfanyl)cyclohex-2-en-1-one
null
null
null