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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C56H34N4O/c1-4-12-35(13-5-1)36-20-25-40(26-21-36)53-58-54(60-55(59-53)48-32-31-44(37-14-6-2-7-15-37)46-18-10-11-19-47(46)48)43-28-30-45-42(34-43)27-24-38-22-23-39-29-33-49-52(51(39)50(38)45)61-56(57-49)41-16-8-3-9-17-41/h1-34H
AIMFETAKPLAYMT-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=C(C5=CC=CC=C54)C6=CC=CC=C6)C7=CC8=C(C=C7)C9=C(C=CC1=C9C2=C(C=C1)N=C(O2)C1=CC=CC=C1)C=C8
C56H34N4O
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=C(C5=CC=CC=C54)C6=CC=CC=C6)C7=CC8=C(C=C7)C9=C(C=CC1=C9C2=C(C=C1)N=C(O2)C1=CC=CC=C1)C=C8
5-phenyl-18-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
18-(4-{[1,1'-biphenyl]-4-yl}-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.0²,¹⁰.0³,⁷.0¹⁶,²¹]henicosa-1,3(7),5,8,10,12,14,16,18,20-decaene
null
null
null
InChI=1S/C19H11Cl3F4N6O2/c1-30-18(33)32(29-28-30)14-4-2-3-10(20)9(14)8-34-16-6-11(21)15(5-12(16)22)31-7-13(23)17(27-31)19(24,25)26/h2-7H,8H2,1H3
AIMFYZNIVWMUPB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(N3C=C(F)C(=N3)C(F)(F)F)C(Cl)=C2)C(Cl)=CC=C1
C19H11Cl3F4N6O2
null
null
1-[3-chloro-2-({2,5-dichloro-4-[4-fluoro-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H26ClNO3S/c1-22-12-18-27(19-13-22)37(35,36)33-29(23-14-16-26(32)17-15-23)28-20-21-31(30(28)34,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-20,29,33H,21H2,1H3/t29-/m0/s1
AIMNBSXGJGJOHN-LJAQVGFWSA-N
CC1=CC=C(C=C1)S(=O)(=O)N[C@H](C2=CCC(C2=O)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
C31H26ClNO3S
CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CCC(C2=O)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
N-[(S)-(4-chlorophenyl)-(5-oxo-4,4-diphenylcyclopenten-1-yl)methyl]-4-methylbenzenesulfonamide
N-[(S)-(4-chlorophenyl)(5-oxo-4,4-diphenylcyclopent-1-en-1-yl)methyl]-4-methylbenzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004517","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001099","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0003137","CHEMONTID:0003487","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[...
null
null
InChI=1S/2C4H12N.C3H4O4.H2O/c2*1-5(2,3)4;4-2(5)1-3(6)7;/h2*1-4H3;1H2,(H,4,5)(H,6,7);1H2/q2*+1;;/p-2
AIMNOYONHQKURB-UHFFFAOYSA-L
C[N+](C)(C)C.C[N+](C)(C)C.C(C(=O)[O-])C(=O)[O-].O
C11H28N2O5
C[N+](C)(C)C.C[N+](C)(C)C.C(C(=O)[O-])C(=O)[O-].O
propanedioate;tetramethylazanium;hydrate
bis(tetramethylazanium) hydrate propanedioate
null
null
null
InChI=1S/C15H15N/c1-10-12-6-4-8-14(12)16-13-7-3-2-5-11(13)9-15(10)16/h2-3,5,7,9,14H,4,6,8H2,1H3
AIMQNNBSDMOXHZ-UHFFFAOYSA-N
CC1=C2CCCC2N2C1=CC1=CC=CC=C21
C15H15N
null
null
10-methyl-1-azatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-2,4,6,8,10-pentaene
null
null
null
InChI=1S/C17H22F6N2O2/c1-4-11-25(14(26)24(5-2)6-3)13-9-7-12(8-10-13)15(27,16(18,19)20)17(21,22)23/h7-10,27H,4-6,11H2,1-3H3
AIMRFSNTZDTMKW-UHFFFAOYSA-N
CCCN(C(=O)N(CC)CC)C1=CC=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F
C17H22F6N2O2
null
null
3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-propylurea
null
null
null
InChI=1S/C23H26ClN3O4/c1-28-22-18(15-5-3-4-6-15)13-25-14-19(22)16-7-8-20(24)17(11-16)12-21(26-29-2)23-27-31-10-9-30-23/h7-8,11,13-15H,3-6,9-10,12H2,1-2H3/b26-21-
AIMWJXFFQYNXCY-QLYXXIJNSA-N
CO\N=C(\CC1=C(Cl)C=CC(=C1)C1=CN=CC(C2CCCC2)=C1OC)C1=NOCCO1
C23H26ClN3O4
null
null
(Z)-{2-[2-chloro-5-(5-cyclopentyl-4-methoxypyridin-3-yl)phenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylidene}(methoxy)amine
null
null
null
InChI=1S/C19H14BrN3O3/c20-14-8-6-12(7-9-14)15-10-19(11-21,18(22)24)16(17(15)23(25)26)13-4-2-1-3-5-13/h1-9,16H,10H2,(H2,22,24)/t16-,19+/m0/s1
AIMWRLCANRGIAL-QFBILLFUSA-N
NC(=O)[C@]1(CC(=C([C@@H]1C1=CC=CC=C1)[N](=O)=O)C1=CC=C(Br)C=C1)C#N
C19H14BrN3O3
null
null
(1S,2R)-4-(4-bromophenyl)-1-cyano-3-nitro-2-phenylcyclopent-3-ene-1-carboxamide
null
null
null
InChI=1S/C18H18F7N5/c1-7-5-9(6-10(19)11(7)12(20)13(21)18(23,24)25)8(2)27-16-29-14(17(3,4)22)28-15(26)30-16/h5-6,8H,1-4H3,(H3,26,27,28,29,30)
AIMZZQHQGRZPTD-UHFFFAOYSA-N
CC(NC1=NC(N)=NC(=N1)C(C)(C)F)C1=CC(C)=C(C(F)=C(F)C(F)(F)F)C(F)=C1
C18H18F7N5
null
null
N2-{1-[3-fluoro-5-methyl-4-(1,2,3,3,3-pentafluoroprop-1-en-1-yl)phenyl]ethyl}-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C22H22N2/c1-4-16(2)19-6-5-7-20(14-19)17(3)21-10-13-24-15-22(21)18-8-11-23-12-9-18/h5-16H,3-4H2,1-2H3
AINANTYDDVIXSY-UHFFFAOYSA-N
CCC(C)C1=CC=CC(=C1)C(=C)C1=CC=NC=C1C1=CC=NC=C1
C22H22N2
null
null
4-{1-[3-(butan-2-yl)phenyl]ethenyl}-3,4'-bipyridine
null
null
null
InChI=1S/C9H7N5O/c1-15-7-4-9(8(5-10)11-6-7)14-12-2-3-13-14/h2-4,6H,1H3
AINCHESNWWKMJW-UHFFFAOYSA-N
COC1=CC(=C(N=C1)C#N)N2N=CC=N2
C9H7N5O
COC1=CC(=C(N=C1)C#N)N2N=CC=N2
5-methoxy-3-(triazol-2-yl)pyridine-2-carbonitrile
5-methoxy-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carbonitrile
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003318","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0003317...
{"us":1,"wo":1}
null
InChI=1S/C18H11BrCl2F4N2S/c1-27-16(17(28-2)8-5-10(22)11(23)6-9(8)21)15(18(19)26-27)14-12(24)3-7(20)4-13(14)25/h3-6,17H,1-2H3
AINDEBDGNNNWMC-UHFFFAOYSA-N
CSC(C1=C(C(Br)=NN1C)C1=C(F)C=C(Cl)C=C1F)C1=C(Cl)C=C(F)C(F)=C1
C18H11BrCl2F4N2S
null
null
3-bromo-4-(4-chloro-2,6-difluorophenyl)-5-[(2-chloro-4,5-difluorophenyl)(methylsulfanyl)methyl]-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C22H23F5N2O4S/c1-21(2)12-15-11-16(5-8-18(15)29(20(21)30)13-19(23)24)28-34(31,32)10-9-14-3-6-17(7-4-14)33-22(25,26)27/h3-8,11,19,28H,9-10,12-13H2,1-2H3
AINGBEFXZKQKDG-UHFFFAOYSA-N
CC1(C)CC2=CC(N[S](=O)(=O)CCC3=CC=C(OC(F)(F)F)C=C3)=CC=C2N(CC(F)F)C1=O
C22H23F5N2O4S
null
null
N-[1-(2,2-difluoroethyl)-3,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-2-[4-(trifluoromethoxy)phenyl]ethane-1-sulfonamide
null
null
null
InChI=1S/C31H32N2O4S/c1-4-37-23-10-8-9-22(16-23)30-32-17-25(31(36)33(30)18-19(2)3)28(35)26-27(34)20-13-14-21(15-20)29(26)38-24-11-6-5-7-12-24/h5-12,16-17,19-21H,4,13-15,18H2,1-3H3
AINGSJOUJOZLTF-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1CC(C)C
C31H32N2O4S
null
null
2-(3-ethoxyphenyl)-3-(2-methylpropyl)-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C66H105N19O28/c1-8-30(4)52(84-54(101)31(5)68)66(113)81-39(20-48(95)96)58(105)71-23-47(94)76-41(26-86)61(108)78-37(16-17-44(69)91)57(104)70-22-46(93)77-42(27-87)62(109)85-53(33(7)89)64(111)72-24-45(92)75-38(19-34-12-14-35(90)15-13-34)59(106)74-32(6)55(102)80-40(21-49(97)98)60(107)82-43(28-88)63(110)83-51(29(2)3...
AINHZVDIOGSQGA-NTOGFIINSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
C66H105N19O28
null
null
(3S)-3-[({[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S,2R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl...
null
null
null
InChI=1S/C55H32O/c1-3-16-36(17-4-1)55(37-18-5-2-6-19-37)46-25-13-24-40-38-20-9-10-21-39(38)51-42-23-12-11-22-41(42)50(43-27-28-47(55)54(52(40)46)53(43)51)35-26-29-48-44(31-35)45-30-33-14-7-8-15-34(33)32-49(45)56-48/h1-32H
AINKIVZLRZABIH-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC3=CC=CC=C3C=C12)C1=C2C=CC=CC2=C2C3=CC=CC=C3C3=CC=CC4=C3C3=C(C=CC1=C23)C4(C1=CC=CC=C1)C1=CC=CC=C1
C55H32O
null
null
13-{27,27-diphenylheptacyclo[12.11.1.1³,²⁵.0²,⁷.0⁸,¹³.0¹⁵,²⁰.0²²,²⁶]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaen-21-yl}-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C12H8N2O2/c1-2-5-9(6-3-1)11-13-12(16-14-11)10-7-4-8-15-10/h1-8H
AINKNWCODGPLKV-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CO3
C12H8N2O2
C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CO3
5-(furan-2-yl)-3-phenyl-1,2,4-oxadiazole
5-(furan-2-yl)-3-phenyl-1,2,4-oxadiazole
{"intermediateNodes":["CHEMONTID:0002924"],"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Phenyl-1,2,4-oxadiazole","Benzenoid","Monocyclic benzene ...
{"tw":1,"jp":2,"wo":3,"cn":4,"ep":2,"ca":1,"us":9}
null
InChI=1S/C14H15FN4O4S/c1-14(2)12(21)18(13(22)17(14)3)10-9(15)5-8(6-16)11(20)19(10)23-7-24-4/h5H,7H2,1-4H3
AINKRXMJDSTFPN-UHFFFAOYSA-N
CSCON1C(=O)C(=CC(F)=C1N1C(=O)N(C)C(C)(C)C1=O)C#N
C14H15FN4O4S
null
null
5-fluoro-1-[(methylsulfanyl)methoxy]-2-oxo-6-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)-1,2-dihydropyridine-3-carbonitrile
null
null
null
InChI=1S/C18H13F3N6O2S.ClH/c19-18(20,21)13-2-4-15(5-3-13)30(28,29)26-14-7-12(8-23-9-14)11-1-6-16-24-17(22)25-27(16)10-11;/h1-10,26H,(H2,22,25);1H
AINLMVBNXUEUQS-UHFFFAOYSA-N
C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)NC2=CN=CC(=C2)C3=CN4C(=NC(=N4)N)C=C3.Cl
C18H14ClF3N6O2S
C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)NC2=CN=CC(=C2)C3=CN4C(=NC(=N4)N)C=C3.Cl
N-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
N-(5-{2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl}pyridin-3-yl)-4-(trifluoromethyl)benzene-1-sulfonamide hydrochloride
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000031","CHEMONTID:0000314","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:000102...
{"ca":1,"cn":1,"ep":3,"us":1,"wo":1}
null
InChI=1S/C13H14O/c1-2-8-13(14)9-7-11-5-3-4-6-12(11)10-13/h1,3-6,14H,7-10H2
AINORVJUNMIPIU-UHFFFAOYSA-N
C#CCC1(CCC2=CC=CC=C2C1)O
C13H14O
C#CCC1(CCC2=CC=CC=C2C1)O
2-prop-2-ynyl-3,4-dihydro-1H-naphthalen-2-ol
2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
{"alternativeParents":["CHEMONTID:0001670","CHEMONTID:0004478","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000048","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Tetralin","Tertiary alcohol","Acetylide","Organic oxygen compound","Hydroc...
null
null
InChI=1S/Cl.Lu.H2O/h;;1H2
AINUEPUJKCMSES-UHFFFAOYSA-N
O.[Cl].[Lu]
ClH2LuO
null
null
hydrate hydrochloridyl lutetium
null
null
null
InChI=1S/C13H4Cl4O2/c14-5-3-7-11(18)6-1-2-8(15)10(17)13(6)19-12(7)9(16)4-5/h1-4H
AINYFPVWSJJUKB-UHFFFAOYSA-N
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC=C3C(=O)C2=C1
C13H4Cl4O2
null
null
2,4,5,6-tetrachloro-9H-xanthen-9-one
null
null
null
InChI=1S/C24H25ClFN5O.2C2HF3O2/c1-30(2)6-3-7-31-22-10-19(17-12-27-28-13-17)20(26)11-21(22)29-24(31)16-8-15-9-18(25)4-5-23(15)32-14-16;2*3-2(4,5)1(6)7/h4-5,9-13,16H,3,6-8,14H2,1-2H3,(H,27,28);2*(H,6,7)
AINZNMQWTOZYSN-UHFFFAOYSA-N
CN(C)CCCN1C2=CC(C3=CNN=C3)=C(F)C=C2N=C1C1COC2=CC=C(Cl)C=C2C1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
C28H27ClF7N5O5
CN(C)CCCN1C2=C(C=C(C(=C2)C3=CNN=C3)F)N=C1C4CC5=C(C=CC(=C5)Cl)OC4.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
3-[2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
bis(trifluoroacetic acid); {3-[2-(6-chloro-3,4-dihydro-2H-1-benzopyran-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1H-1,3-benzodiazol-1-yl]propyl}dimethylamine
null
null
null
InChI=1S/C30H33FN6O2/c1-5-6-14-34(3)19-28(38)35(4)24-12-11-21-13-15-36(26(21)18-24)30(39)29-32-20(2)33-37(29)27-17-23-10-8-7-9-22(23)16-25(27)31/h7-12,16-18H,5-6,13-15,19H2,1-4H3
AINZUTNFGDMKKE-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CC=C2CCN(C(=O)C3=NC(C)=NN3C3=CC4=C(C=CC=C4)C=C3F)C2=C1
C30H33FN6O2
null
null
2-[butyl(methyl)amino]-N-{1-[1-(3-fluoronaphthalen-2-yl)-3-methyl-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-N-methylacetamide
null
null
null
InChI=1S/C20H38N2O6/c23-19-21-11-9-7-5-3-1-2-4-6-8-10-12-22-20(24)28-18-16-26-14-13-25-15-17-27-19/h1-18H2,(H,21,23)(H,22,24)
AIOCAXJTXDCLSK-UHFFFAOYSA-N
O=C1NCCCCCCCCCCCCNC(=O)OCCOCCOCCO1
C20H38N2O6
null
null
1,18,21,24-tetraoxa-3,16-diazacyclohexacosane-2,17-dione
null
null
null
InChI=1S/C14H14N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-15-10-12-4-2-3-5-14(12)17/h2-10,16-17H,1H3/i10D
AIOFIJOAQUYOST-MMIHMFRQSA-N
[2H]C(=NN[S](=O)(=O)C1=CC=C(C)C=C1)C1=C(O)C=CC=C1
C14H14N2O3S
null
null
N'-[(2-hydroxyphenyl)(²H)methylidene]-4-methylbenzene-1-sulfonohydrazide
null
null
null
InChI=1S/C15H9BrClN7O2S/c1-19-15(26)11-10(12(16)23-27-11)21-14(25)8-5-9(17)22-24(8)13-7(6-18)3-2-4-20-13/h2-5H,1H3,(H,19,26)(H,21,25)
AIOFWHVQQPBCNP-UHFFFAOYSA-N
CNC(=O)C1=C(NC(=O)C2=CC(Cl)=NN2C2=C(C=CC=N2)C#N)C(Br)=NS1
C15H9BrClN7O2S
null
null
3-bromo-4-[3-chloro-1-(3-cyanopyridin-2-yl)-1H-pyrazole-5-amido]-N-methyl-1,2-thiazole-5-carboxamide
null
null
null
InChI=1S/C28H40N4O9Se/c1-28(2,3)41-27(36)32-21-17-42-22-16-29-18-6-5-7-19(24(18)22)30-25(34)20(31-26(21)35)8-9-23(33)40-15-14-39-13-12-38-11-10-37-4/h5-7,16,20-21,29H,8-15,17H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21-/m0/s1
AIOHUQWKFLSVMV-SFTDATJTSA-N
COCCOCCOCCOC(=O)CC[C@@H]1NC(=O)[C@H](C[Se]C2=CNC3=CC=CC(NC1=O)=C23)NC(=O)OC(C)(C)C
C28H40N4O9Se
null
null
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[(4S,7R)-7-{[(tert-butoxy)carbonyl]amino}-3,6-dioxo-9-selena-2,5,12-triazatricyclo[8.6.1.0¹³,¹⁷]heptadeca-1(17),10,13,15-tetraen-4-yl]propanoate
null
null
null
InChI=1S/C20H26IN3O3S/c1-3-27-19(25)17(13-14-9-11-16(21)12-10-14)28(26)20-23-22-18(24(20)2)15-7-5-4-6-8-15/h9-12,15,17H,3-8,13H2,1-2H3
AIOLYZQXTKHBFO-UHFFFAOYSA-N
CCOC(=O)C(CC1=CC=C(I)C=C1)[S](=O)C1=NN=C(C2CCCCC2)N1C
C20H26IN3O3S
null
null
ethyl 2-[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfinyl]-3-(4-iodophenyl)propanoate
null
null
null
InChI=1S/C33H28N4O7S/c1-2-24-17-27-30(40)36(19-28(39)22-11-13-23(14-12-22)43-16-15-38)33(42)37(31(27)45-24)18-20-7-9-21(10-8-20)25-5-3-4-6-26(25)29-34-32(41)44-35-29/h3-14,17,38H,2,15-16,18-19H2,1H3,(H,34,35,41)
AIORIFAAVGQHTC-UHFFFAOYSA-N
CCC1=CC2=C(S1)N(C(=O)N(C2=O)CC(=O)C3=CC=C(C=C3)OCCO)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6
C33H28N4O7S
CCC1=CC2=C(S1)N(C(=O)N(C2=O)CC(=O)C3=CC=C(C=C3)OCCO)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6
6-ethyl-3-[2-[4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
6-ethyl-3-{2-[4-(2-hydroxyethoxy)phenyl]-2-oxoethyl}-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0004354","CHEMONTID:0002020","CHEMONTID:0003482","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0003...
{"ep":2,"us":1}
null
InChI=1S/C36H29BO2S/c1-35(2)36(3,4)39-37(38-35)23-17-19-29-28-18-16-22(20-32(28)40-33(29)21-23)24-14-9-15-31-27-11-6-5-10-25(27)26-12-7-8-13-30(26)34(24)31/h5-21H,1-4H3
AIORVMXTWPRATJ-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC=C2C(SC3=CC(=CC=C23)C2=CC=CC3=C4C=CC=CC4=C4C=CC=CC4=C23)=C1
C36H29BO2S
null
null
4,4,5,5-tetramethyl-2-[11-(triphenylen-1-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl]-1,3,2-dioxaborolane
null
null
null
InChI=1S/C18H20BrNO5S/c1-18(2,3)25-12(21)9-24-14-13(19)15(26-16(14)17(22)23-4)10-5-7-11(20)8-6-10/h5-8H,9,20H2,1-4H3
AIOSISRYMJRVEH-UHFFFAOYSA-N
COC(=O)C1=C(OCC(=O)OC(C)(C)C)C(Br)=C(S1)C1=CC=C(N)C=C1
C18H20BrNO5S
CC(C)(C)OC(=O)COC1=C(SC(=C1Br)C2=CC=C(C=C2)N)C(=O)OC
methyl 5-(4-aminophenyl)-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
methyl 5-(4-aminophenyl)-4-bromo-3-[2-(tert-butoxy)-2-oxoethoxy]thiophene-2-carboxylate
null
{"us":1,"wo":2}
null
InChI=1S/C22H16BrF5N4O4S/c1-31-21(33)32(30-29-31)15-5-3-4-14(23)12(15)10-35-16-7-6-11(8-13(16)22(26,27)28)18-9-17(34-2)19(37-18)36-20(24)25/h3-9,20H,10H2,1-2H3
AIOUSTNGINWEOA-UHFFFAOYSA-N
COC1=C(OC(F)F)SC(=C1)C1=CC(=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C22H16BrF5N4O4S
null
null
1-[3-bromo-2-({4-[5-(difluoromethoxy)-4-methoxythiophen-2-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H21NO3/c1-20(2)13-7-12-18(21)19(22)14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)19/h3-6,8-11,22H,7,12-13H2,1-2H3
AIOVLABJMUAHLG-UHFFFAOYSA-N
CN(C)CCCC(=O)C1(O)C2=CC=CC=C2OC2=CC=CC=C12
C19H21NO3
null
null
4-(dimethylamino)-1-(9-hydroxy-9H-xanthen-9-yl)butan-1-one
null
null
null
InChI=1S/C13H24O2Si/c1-12(8-7-11-16(2,3)4)15-13-9-5-6-10-14-13/h12-13H,5-6,8-10H2,1-4H3
AIOVTMZKYHNBCH-UHFFFAOYSA-N
CC(CC#C[Si](C)(C)C)OC1CCCCO1
C13H24O2Si
CC(CC#C[Si](C)(C)C)OC1CCCCO1
trimethyl-[4-(oxan-2-yloxy)pent-1-ynyl]silane
trimethyl[4-(oxan-2-yloxy)pent-1-yn-1-yl]silane
null
null
null
InChI=1S/C14H14N6O3S2/c1-8-9(10(21)17-12-15-2-7-24-12)11(22)20-13(16-8)25-14(18-20)19-3-5-23-6-4-19/h2,7H,3-6H2,1H3,(H,15,17,21)
AIPAPJKWNFCTSL-UHFFFAOYSA-N
CC1=C(C(=O)NC2=NC=CS2)C(=O)N2N=C(SC2=N1)N1CCOCC1
C14H14N6O3S2
null
null
7-methyl-2-(morpholin-4-yl)-5-oxo-N-(1,3-thiazol-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
null
null
null
InChI=1S/C23H32ClN3O3/c1-22(2,3)14-18(28)26-12-10-23(11-13-26)20(16-6-8-17(24)9-7-16)27(21(23)30)15-19(29)25(4)5/h6-9,20H,10-15H2,1-5H3
AIPFXDLXXCQBHQ-UHFFFAOYSA-N
CN(C)C(=O)CN1C(C2=CC=C(Cl)C=C2)C2(CCN(CC2)C(=O)CC(C)(C)C)C1=O
C23H32ClN3O3
null
null
2-[1-(4-chlorophenyl)-7-(3,3-dimethylbutanoyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylacetamide
null
null
null
InChI=1S/C25H29N5O3S2/c1-7-16-9-8-10-19(30-25(31)29(4)27-28-30)18(16)14-33-20-12-11-17(13-21(20)32-5)23-22(15(2)3)26-24(34-6)35-23/h8-13,15H,7,14H2,1-6H3
AIPGEYPDPXTVOE-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=C(N=C(SC)S1)C(C)C
C25H29N5O3S2
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=C(N=C(SC)S1)C(C)C
null
1-[3-ethyl-2-({2-methoxy-4-[2-(methylsulfanyl)-4-(propan-2-yl)-1,3-thiazol-5-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H12F4N2OS/c18-11-5-3-6-12-14(11)16(17(19,20)21,23-15(25)22-12)9-8-10-4-1-2-7-13(10)24/h1-9,24H,(H2,22,23,25)
AIPHBOARGKZBOS-UHFFFAOYSA-N
OC1=C(C=CC2(NC(=S)NC3=CC=CC(F)=C23)C(F)(F)F)C=CC=C1
C17H12F4N2OS
null
null
5-fluoro-4-[2-(2-hydroxyphenyl)ethenyl]-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinazoline-2-thione
null
null
null
InChI=1S/C24H27FN2O4/c1-3-4-5-6-10-22-26-15-20(24(30)31-19-9-7-8-18(28)14-19)23(29)27(22)21-12-11-17(25)13-16(21)2/h11-15H,3-10H2,1-2H3
AIPJVFBZDSXCAE-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1C1=C(C)C=C(F)C=C1
C24H27FN2O4
null
null
3-oxocyclohex-1-en-1-yl 1-(4-fluoro-2-methylphenyl)-2-hexyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C18H25N3O5/c1-24-14-4-3-13(11-15(14)25-2)17-18(23)19-5-6-21(17)16(22)12-20-7-9-26-10-8-20/h3-4,11,17H,5-10,12H2,1-2H3,(H,19,23)
AIPLHXQPGYNENB-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C2C(=O)NCCN2C(=O)CN3CCOCC3)OC
C18H25N3O5
COC1=C(C=C(C=C1)C2C(=O)NCCN2C(=O)CN3CCOCC3)OC
3-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-ylacetyl)piperazin-2-one
3-(3,4-dimethoxyphenyl)-4-[2-(morpholin-4-yl)acetyl]piperazin-2-one
{"alternativeParents":["CHEMONTID:0001984","CHEMONTID:0000060","CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:000183...
{"fi":3,"us":1}
null
InChI=1S/C13H20N4O2/c1-10(2)7-12-15-13(19-16-12)9-18-17-5-3-11(8-14)4-6-17/h10-11H,3-7,9H2,1-2H3
AIPXFANYICFPNO-UHFFFAOYSA-N
CC(C)CC1=NOC(CON2CCC(CC2)C#N)=N1
C13H20N4O2
null
null
1-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy}piperidine-4-carbonitrile
null
null
null
InChI=1S/C9H8BrCl/c1-6(2)7-4-3-5-8(10)9(7)11/h3-5H,1H2,2H3
AIQDJPMZDVVLCG-UHFFFAOYSA-N
CC(=C)C1=C(C(=CC=C1)Br)Cl
C9H8BrCl
CC(=C)C1=C(C(=CC=C1)Br)Cl
1-bromo-2-chloro-3-prop-1-en-2-ylbenzene
1-bromo-2-chloro-3-(prop-1-en-2-yl)benzene
null
null
null
InChI=1S/C21H11ClF7N/c22-16-11-30-10-15(12-4-2-1-3-5-12)19(16)18(24)8-13-6-7-14(9-17(13)23)20(25,26)21(27,28)29/h1-11H
AIQDYNHZWCFUMQ-UHFFFAOYSA-N
FC(=CC1=C(F)C=C(C=C1)C(F)(F)C(F)(F)F)C1=C(Cl)C=NC=C1C1=CC=CC=C1
C21H11ClF7N
null
null
3-chloro-4-{1-fluoro-2-[2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethenyl}-5-phenylpyridine
null
null
null
InChI=1S/C28H33N3O3/c1-5-30(6-2)20-26(32)31(23-16-8-7-9-17-23)29-27(33)28(34,24-18-12-10-14-21(24)3)25-19-13-11-15-22(25)4/h7-19,34H,5-6,20H2,1-4H3,(H,29,33)
AIQFCXPJBVXOAS-UHFFFAOYSA-N
CCN(CC)CC(=O)N(NC(=O)C(O)(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1)C1=CC=CC=C1
C28H33N3O3
CCN(CC)CC(=O)N(NC(=O)C(O)(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1)C1=CC=CC=C1
null
2-(diethylamino)-N'-[2-hydroxy-2,2-bis(2-methylphenyl)acetyl]-N-phenylacetohydrazide
null
null
null
InChI=1S/C18H14Cl2N8O3S/c1-27-18(29)28(26-25-27)14-4-3-5-15(32-2)11(14)9-30-16-21-23-17(24-22-16)31-10-6-7-12(19)13(20)8-10/h3-8H,9H2,1-2H3
AIQGHCMADZNUSX-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN=C(OC2=CC(Cl)=C(Cl)C=C2)N=N1
C18H14Cl2N8O3S
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN=C(OC2=CC(Cl)=C(Cl)C=C2)N=N1
null
1-[2-({[6-(3,4-dichlorophenoxy)-1,2,4,5-tetrazin-3-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H18ClF3N2O2S/c1-3-4-5-12-10-22-11-15(18)16(12)23(2)13-6-8-14(9-7-13)26(24,25)17(19,20)21/h6-11H,3-5H2,1-2H3
AIQLHBAKBGQYFS-UHFFFAOYSA-N
CCCCC1=CN=CC(Cl)=C1N(C)C1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F
C17H18ClF3N2O2S
null
null
3-butyl-5-chloro-N-methyl-N-(4-trifluoromethanesulfonylphenyl)pyridin-4-amine
null
null
null
InChI=1S/C15H22N.HI/c1-12-11-16(3,4)13(2)10-15(12)14-8-6-5-7-9-14;/h5-10,12-13H,11H2,1-4H3;1H/q+1;/p-1/t12-,13-;/m1./s1
AIQLNKXJMGATLR-OJERSXHUSA-M
[I-].C[C@@H]1C[N+](C)(C)[C@H](C)C=C1C1=CC=CC=C1
C15H22IN
null
null
(3S,6R)-1,1,3,6-tetramethyl-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium iodide
null
null
null
InChI=1S/2C7H7.C7H6.C6H7.Ta/c3*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;/h2*2-6H,1H2;1-6H;2-5H,1H3;/q2*-1;-2;-1;+5
AIQPSXKLPXPCQR-UHFFFAOYSA-N
C1=CC=C([CH--]=[Ta+5]2345([CH]6=[CH]2[C-]3(C)[CH]4=[CH]56)([CH2-]C2=CC=CC=C2)[CH2-]C2=CC=CC=C2)C=C1 |c:0,6,13,20,22,28,30,33,t:2,18,26,(,7.81,;1.34,8.58,;2.67,7.81,;2.67,6.27,;3.89,5.56,;6.35,6.98,;4.87,10.77,;2.35,12.25,;6.35,14.56,;6.35,15.98,;10.35,12.25,;7.82,10.77,;6.35,4.14,;8.22,3.08,;6.9,2.28,;6.93,.74,;8.27,,;...
C27H27Ta
C1=CC=C([CH--]=[Ta+5]2345([CH]6=[CH]2[C-]3(C)[CH]4=[CH]56)([CH2-]C2=CC=CC=C2)[CH2-]C2=CC=CC=C2)C=C1
null
[2-methyl-1,1-bis(phenylmethanuidyl)-1-tantalapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-diene-1,1,1,1,1-pentakis(ylium)-2-uid-1-ylidene](phenyl)methanediuide
null
null
null
InChI=1S/C14H18O2S/c1-4-13(16-11(3)15)14(5-2)17-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b14-13+
AIQQAFCCCSENJM-BUHFOSPRSA-N
null
C14H18O2S
null
[(E)-4-phenylsulfanylhex-3-en-3-yl] acetate
(3E)-4-(phenylsulfanyl)hex-3-en-3-yl acetate
null
null
null
InChI=1S/C21H20F4N2O3S/c22-17-10-19-15(5-8-20(28)27(19)11-13-1-2-13)9-18(17)26-31(29,30)12-14-3-6-16(7-4-14)21(23,24)25/h3-4,6-7,9-10,13,26H,1-2,5,8,11-12H2
AIQQASZLSMGSAN-UHFFFAOYSA-N
FC1=C(N[S](=O)(=O)CC2=CC=C(C=C2)C(F)(F)F)C=C2CCC(=O)N(CC3CC3)C2=C1
C21H20F4N2O3S
null
null
N-[1-(cyclopropylmethyl)-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
null
null
null
InChI=1S/C27H30F2N8O2S/c1-15-11-22(25(28)29)37(33-15)14-24(38)36-9-7-17(8-10-36)27-31-26(35-40-27)21-13-23(39-34-21)19-4-2-3-16-5-6-18(32-30)12-20(16)19/h2-4,11,17,23,25H,5-10,12-14,30H2,1H3
AIQRHACLYNRABQ-UHFFFAOYSA-N
CC1=NN(CC(=O)N2CCC(CC2)C2=NC(=NS2)C2=NOC(C2)C2=C3CC(CCC3=CC=C2)=NN)C(=C1)C(F)F
C27H30F2N8O2S
CC1=NN(CC(=O)N2CCC(CC2)C2=NC(=NS2)C2=NOC(C2)C2=C3CC(CCC3=CC=C2)=NN)C(=C1)C(F)F
null
2-[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]-1-(4-{3-[5-(7-hydrazinylidene-5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazol-3-yl]-1,2,4-thiadiazol-5-yl}piperidin-1-yl)ethan-1-one
null
null
null
InChI=1S/C23H22F4N6O2/c1-5-18-17(24)11-32(28-18)20-9-14(3)21(10-13(20)2)35-12-15-16(23(25,26)27)7-6-8-19(15)33-22(34)31(4)29-30-33/h6-11H,5,12H2,1-4H3
AIQRXVDRBYFGKP-UHFFFAOYSA-N
CCC1=NN(C=C1F)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1C
C23H22F4N6O2
null
null
1-(2-{[4-(3-ethyl-4-fluoro-1H-pyrazol-1-yl)-2,5-dimethylphenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H18ClF2N5/c1-25(2)24-17(18(20,21)26-12-22-11-23-26)15-9-8-14(10-16(15)19)7-6-13-4-3-5-13/h8-13H,3-5H2,1-2H3
AIQUIHKORNDHFO-UHFFFAOYSA-N
CN(C)N=C(C1=C(Cl)C=C(C=C1)C#CC1CCC1)C(F)(F)N1C=NC=N1
C18H18ClF2N5
null
null
1-{2-[2-chloro-4-(2-cyclobutylethynyl)phenyl]-2-(2,2-dimethylhydrazin-1-ylidene)-1,1-difluoroethyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C38H24Cl2N4.2Cl.Ni/c39-29-9-6-8-28-33(29)35-27-7-5-10-30(40)34(27)36(28)38(44-26-19-15-24(16-20-26)32-12-2-4-22-42-32)37(35)43-25-17-13-23(14-18-25)31-11-1-3-21-41-31;;;/h1-22,35-36H;;;/q;2*-1;+2
AIQVIHNRDLZWPI-UHFFFAOYSA-N
ClC1=C2C3C4=[N](C5=CC=C(C=C5)C5=CC=CC=N5)[Ni++]([Cl-])([Cl-])[N](=C4C(C2=CC=C1)C1=C(Cl)C=CC=C31)C1=CC=C(C=C1)C1=CC=CC=N1 |c:1,4,8,10,15,17,23,28,30,33,36,44,46,51,53,t:6,13,38,42,49,(8.56,,;9.59,1.14,;9.11,2.61,;8.45,3.41,;8.16,5.54,;8,7.07,;6.67,7.84,;5.33,7.07,;4,7.84,;4,9.38,;5.33,10.15,;6.67,9.38,;2.67,10.15,;2.67,...
C38H24Cl4N4Ni
ClC1=C2C3C4=[N](C5=CC=C(C=C5)C5=CC=CC=N5)[Ni++]([Cl-])([Cl-])[N](=C4C(C2=CC=C1)C1=C(Cl)C=CC=C31)C1=CC=C(C=C1)C1=CC=CC=N1
null
null
null
null
null
InChI=1S/C42H64O11/c1-14-39(6,7)47-21-28-33-35(52-41(10,11)51-33)36-38(48-28)49-34-31-30(22(3)4)26(18-29(43)46-15-2)37(44)42(31,12)19-27-24(20-45-13)16-17-25(27)23(5)32(34)50-40(8,9)53-36/h14,19,22-26,28,32-36,38H,1,15-18,20-21H2,2-13H3/b27-19-/t23-,24-,25+,26+,28-,32-,33-,34-,35+,36-,38-,42-/m1/s1
AIRINBIHHGTXBC-CGUINFPHSA-N
[H][C@@]12CC[C@H](COC)\C1=C\[C@@]1(C)C(=O)[C@@H](CC(=O)OCC)C(C(C)C)=C1[C@@]1([H])O[C@@]3([H])O[C@H](COC(C)(C)C=C)[C@@]4([H])OC(C)(C)O[C@]4([H])[C@@]3([H])OC(C)(C)O[C@]1([H])[C@@H]2C
C42H64O11
null
null
ethyl 2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,25S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-{[(2-methylbut-3-en-2-yl)oxy]methyl}-24-oxo-26-(propan-2-yl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.0³,¹¹.0⁶,¹⁰.0¹⁷,²¹.0²³,²⁷]heptacosa-21,26-dien-25-yl]acetate
null
null
null
InChI=1S/C24H18Cl2N2O2/c1-14-19(12-27)23(29)22-20(11-18(26)13-28-22)30-24(23,16-7-9-17(25)10-8-16)21(14)15-5-3-2-4-6-15/h2-11,13-14,19,21,29H,1H3/t14-,19-,21-,23+,24-/m0/s1
AIRITUIEDPGNOE-VDSWNJBISA-N
C[C@H]1[C@H](C#N)[C@@]2(O)C3=NC=C(Cl)C=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C24H18Cl2N2O2
null
null
(2R,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2-hydroxy-4-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-3-carbonitrile
null
null
null
InChI=1S/C28H37FN4O2/c1-3-20-8-6-11-24(17-20)30-28(35)31-26-23(13-15-32(2)27(26)34)19-33-14-7-9-21(18-33)16-22-10-4-5-12-25(22)29/h4-6,8,10-12,17,21,23,26H,3,7,9,13-16,18-19H2,1-2H3,(H2,30,31,35)
AIRJGOAONWQEKW-UHFFFAOYSA-N
CCC1=CC=CC(NC(=O)NC2C(CN3CCCC(CC4=C(F)C=CC=C4)C3)CCN(C)C2=O)=C1
C28H37FN4O2
null
null
3-(3-ethylphenyl)-1-[4-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-methyl-2-oxopiperidin-3-yl]urea
null
null
null
InChI=1S/C20H23NO2/c1-5-6-11-18(21-19(22)23-20(2,3)4)17-13-12-15-9-7-8-10-16(15)14-17/h6-10,12-14,18H,1,11H2,2-4H3,(H,21,22)
AIRKSTLYVYTTTG-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(CC=C=C)C1=CC2=C(C=CC=C2)C=C1
C20H23NO2
null
null
tert-butyl N-[1-(naphthalen-2-yl)penta-3,4-dien-1-yl]carbamate
null
null
null
InChI=1S/C14H12N2O4/c17-10-7-4-8-11(18)12(10)13(19)16-14(20)15-9-5-2-1-3-6-9/h1-8,17-18H,(H2,15,16,19,20)
AIROASNFXFYBCB-UHFFFAOYSA-N
OC1=CC=CC(O)=C1C(=O)NC(=O)NC1=CC=CC=C1
C14H12N2O4
C1=CC=C(C=C1)NC(=O)NC(=O)C2=C(C=CC=C2O)O
2,6-dihydroxy-N-(phenylcarbamoyl)benzamide
3-(2,6-dihydroxybenzoyl)-1-phenylurea
null
{"cn":1,"wo":1}
null
InChI=1S/C24H29N3O2S/c1-18(15-19-7-2-3-8-19)26-17-21-9-4-5-11-23(21)27-30(28,29)24-12-6-10-20-16-25-14-13-22(20)24/h4-6,9-14,16,18-19,26-27H,2-3,7-8,15,17H2,1H3/t18-/m0/s1
AIRPJADRHYCKIA-SFHVURJKSA-N
C[C@@H](CC1CCCC1)NCC1=C(N[S](=O)(=O)C2=CC=CC3=C2C=CN=C3)C=CC=C1
C24H29N3O2S
null
null
N-[2-({[(2S)-1-cyclopentylpropan-2-yl]amino}methyl)phenyl]isoquinoline-5-sulfonamide
null
null
null
InChI=1S/C22H22Cl4FN3O/c1-4-5-6-9-31-17-8-7-14(24)18(19(17)27)22-20(12(2)29-30(22)3)28-21-15(25)10-13(23)11-16(21)26/h7-8,10-11,28H,4-6,9H2,1-3H3
AIRSFVPXFZNGPB-UHFFFAOYSA-N
CCCCCOC1=CC=C(Cl)C(C2=C(NC3=C(Cl)C=C(Cl)C=C3Cl)C(C)=NN2C)=C1F
C22H22Cl4FN3O
null
null
5-[6-chloro-2-fluoro-3-(pentyloxy)phenyl]-1,3-dimethyl-N-(2,4,6-trichlorophenyl)-1H-pyrazol-4-amine
null
null
null
InChI=1S/C8H8N2O3/c11-5-10-9-4-6-1-2-7(12)3-8(6)13/h1-5,12-13H,(H,10,11)
AISAFQNAHADZLY-UHFFFAOYSA-N
OC1=CC(O)=C(C=NNC=O)C=C1
C8H8N2O3
null
null
N'-[(2,4-dihydroxyphenyl)methylidene]carbohydrazide
null
null
null
InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,17H,(H,20,21,22)(H,23,24,25)/b18-16+
AISAHCWGHHGKRJ-FBMGVBCBSA-N
O[S](=O)(=O)C1=CC(=C2C(C=CC(=O)\C2=N/NC2=CC=CC=C2)=C1)[S](O)(=O)=O
C16H12N2O7S2
OS(=O)(=O)C1=CC(=C2C(C=CC(=O)C2=NNC2=CC=CC=C2)=C1)S(O)(=O)=O
(8Z)-7-oxo-8-(phenylhydrazinylidene)naphthalene-1,3-disulfonic acid
(8Z)-7-oxo-8-(2-phenylhydrazin-1-ylidene)-7,8-dihydronaphthalene-1,3-disulfonic acid
{"alternativeParents":["CHEMONTID:0003075","CHEMONTID:0000113","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0003487","CHEMONTID:0000116","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic co...
{"us":2}
null
InChI=1S/C27H34N4O8/c1-5-37-19-9-7-6-8-18(19)20(39-17-10-12-36-13-11-17)15-38-27-30-24-22(16(2)23(29-24)26(34)35-4)25(33)31(27)14-21(32)28-3/h6-9,17,20,29H,5,10-15H2,1-4H3,(H,28,32)
AISBHVQHKNAMGT-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)C(COC1=NC2=C(C(C)=C(N2)C(=O)OC)C(=O)N1CC(=O)NC)OC1CCOCC1
C27H34N4O8
null
null
methyl 2-[2-(2-ethoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-3-[(methylcarbamoyl)methyl]-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C27H21BClF3N2O3/c1-17-15-20(9-13-23-24(30)3-2-4-26(23)37-22-11-5-18(29)6-12-22)34-25(17)16-21-8-7-19(10-14-27(35)36)33(21)28(34,31)32/h2-9,11-13,15-16H,10,14H2,1H3,(H,35,36)
AISDPJGWCWZIMQ-UHFFFAOYSA-N
[H+].CC1=CC(C=CC2=C(OC3=CC=C(Cl)C=C3)C=CC=C2F)=[N]2C1=CC1=CC=C(CCC([O-])=O)[N-]1[B+3]2([F-])[F-]
C27H21BClF3N2O3
[H+].CC1=CC(C=CC2=C(OC3=CC=C(Cl)C=C3)C=CC=C2F)=[N]2C1=CC1=CC=C(CCC([O-])=O)[N-]1[B+3]2([F-])[F-]
null
null
null
null
null
InChI=1S/C21H19N3O3S/c1-2-27-21(26)18-17(14-9-5-3-6-10-14)19(15-11-7-4-8-12-15)23-24-20(18)28-16(25)13-22/h3-12H,2,13,22H2,1H3
AISGVOOEEJKRTC-UHFFFAOYSA-N
CCOC(=O)C1=C(SC(=O)CN)N=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1
C21H19N3O3S
CCOC(=O)C1=C(SC(=O)CN)N=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1
null
ethyl 3-[(2-aminoacetyl)sulfanyl]-5,6-diphenylpyridazine-4-carboxylate
null
null
null
InChI=1S/C23H14ClF9N4O3S/c1-10-6-11(18-13(21(25,26)27)9-41-19(18)22(28,29)30)14(24)7-17(10)39-8-12-15(37-20(38)36(2)34-35-37)4-3-5-16(12)40-23(31,32)33/h3-7,9H,8H2,1-2H3
AISGYDDYWSZVTO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(Cl)=C(C=C2C)C2=C(SC=C2C(F)(F)F)C(F)(F)F)C(OC(F)(F)F)=CC=C1
C23H14ClF9N4O3S
null
null
1-[2-({4-[2,4-bis(trifluoromethyl)thiophen-3-yl]-5-chloro-2-methylphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H11F5N2OS/c1-2-26(25)13-9-24-8-12(18)14(13)15(16(19,20)17(15,21)22)11-5-3-10(7-23)4-6-11/h3-6,8-9H,2H2,1H3
AISIGQQCAJYZIL-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(F)=C1C1(C2=CC=C(C=C2)C#N)C(F)(F)C1(F)F
C17H11F5N2OS
null
null
4-{1-[3-(ethanesulfinyl)-5-fluoropyridin-4-yl]-2,2,3,3-tetrafluorocyclopropyl}benzonitrile
null
null
null
InChI=1S/C20H15Cl2N5O/c21-17-8-3-7-16(19(17)22)20-24-25-26-27(20)12-15-6-1-2-9-18(15)28-13-14-5-4-10-23-11-14/h1-11H,12-13H2
AISMLJFUGZTDMW-UHFFFAOYSA-N
C1=CC=C(C(=C1)CN2C(=NN=N2)C3=C(C(=CC=C3)Cl)Cl)OCC4=CN=CC=C4
C20H15Cl2N5O
C1=CC=C(C(=C1)CN2C(=NN=N2)C3=C(C(=CC=C3)Cl)Cl)OCC4=CN=CC=C4
3-[[2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenoxy]methyl]pyridine
3-[(2-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}phenoxy)methyl]pyridine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002564","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000306","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":2,"us":1}
null
InChI=1S/C29H29N5O2/c1-19-14-23(31-17-20-8-4-2-5-9-20)16-26-27(19)28(35)24-15-21(18-32-33-30)12-13-25(24)34(26)29(36)22-10-6-3-7-11-22/h2-13,15,19,23,26-27,31H,14,16-18H2,1H3/t19-,23-,26+,27-/m1/s1
AISPHIBBIIXNES-NGQKRVFPSA-N
[H][C@]12C[C@@H](C[C@@H](C)[C@@]1([H])C(=O)C1=CC(CN=[N+]=[N-])=CC=C1N2C(=O)C1=CC=CC=C1)NCC1=CC=CC=C1
C29H29N5O2
[H]C12CC(CC(C)C1([H])C(=O)C1=CC(CN=[N+]=[N-])=CC=C1N2C(=O)C1=CC=CC=C1)NCC1=CC=CC=C1
null
(1R,3R,4aS,9aR)-7-(azidomethyl)-10-benzoyl-3-(benzylamino)-1-methyl-1,2,3,4,4a,9,9a,10-octahydroacridin-9-one
null
null
null
InChI=1S/C22H20BrN3O4/c1-4-7-16-20(30-22(28)29-3)19(21(27)26(5-2)25-16)18-15(23)11-10-13-8-6-9-14(12-24)17(13)18/h6,8-11H,4-5,7H2,1-3H3
AISUZUAZPOVYLD-UHFFFAOYSA-N
CCCC1=NN(CC)C(=O)C(=C1OC(=O)OC)C1=C(Br)C=CC2=C1C(=CC=C2)C#N
C22H20BrN3O4
null
null
5-(2-bromo-8-cyanonaphthalen-1-yl)-1-ethyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C16H9F2NO4/c1-8-9(7-19)3-2-4-10(8)11-5-6-12(15(20)21)14-13(11)22-16(17,18)23-14/h2-6H,1H3,(H,20,21)
AISXYVDNEOFGPH-UHFFFAOYSA-N
CC1=C(C=CC=C1C#N)C1=C2OC(F)(F)OC2=C(C=C1)C(O)=O
C16H9F2NO4
null
null
7-(3-cyano-2-methylphenyl)-2,2-difluoro-2H-1,3-benzodioxole-4-carboxylic acid
null
null
null
InChI=1S/C18H15N5O2/c1-25-11-6-4-5-10(9-11)23-13-8-3-2-7-12(13)15(24)14-16(19)21-18(20)22-17(14)23/h2-9H,1H3,(H4,19,20,21,22)
AITAXUMDRBSNMU-UHFFFAOYSA-N
COC1=CC=CC(=C1)N1C2=CC=CC=C2C(=O)C2=C(N)N=C(N)N=C12
C18H15N5O2
COC1=CC=CC(=C1)N2C3=CC=CC=C3C(=O)C4=C2N=C(N=C4N)N
2,4-diamino-10-(3-methoxyphenyl)pyrimido[4,5-b]quinolin-5-one
2,4-diamino-10-(3-methoxyphenyl)-5H,10H-pyrimido[4,5-b]quinolin-5-one
{"alternativeparents":["CHEMONTID:0001716","CHEMONTID:0004417","CHEMONTID:0001715","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0004139","CHEMONTID:000415...
null
null
InChI=1S/C20H19Br2ClN2O3S/c1-2-29(27)8-7-28-19(26)10-15(14-5-3-4-6-17(14)21)16(11-24)13-9-18(23)20(22)25-12-13/h3-6,9,12,15-16H,2,7-8,10H2,1H3/t15-,16+,29?/m1/s1
AITFMIHMBZNFMQ-VPRLEQOESA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(Br)C(Cl)=C1)C1=C(Br)C=CC=C1
C20H19Br2ClN2O3S
null
null
2-(ethanesulfinyl)ethyl (3S,4R)-4-(6-bromo-5-chloropyridin-3-yl)-3-(2-bromophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C32H48N8O8S/c1-7-20(3)27(30(43)36-17-26(41)39-34)38-29(42)25(37-32(44)48-18-23-10-12-24(47-6)13-11-23)9-8-14-35-31(33)40-49(45,46)28-21(4)15-19(2)16-22(28)5/h10-13,15-16,20,25,27H,7-9,14,17-18,34H2,1-6H3,(H,36,43)(H,37,44)(H,38,42)(H,39,41)(H3,33,35,40)/t20-,25-,27-/m0/s1
AITOFJYFALWVSD-OICBGKIFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N[S](=O)(=O)C1=C(C)C=C(C)C=C1C)NC(=O)OCC1=CC=C(OC)C=C1)C(=O)NCC(=O)NN
C32H48N8O8S
CCC(C)C(NC(=O)C(CCCNC(=N)NS(=O)(=O)C1=C(C)C=C(C)C=C1C)NC(=O)OCC1=CC=C(OC)C=C1)C(=O)NCC(=O)NN
null
(4-methoxyphenyl)methyl N-[(1S)-1-{[(1S,2S)-1-{[(hydrazinecarbonyl)methyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[N'-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]butyl]carbamate
null
null
null
InChI=1S/C22H24ClN7O2S2/c1-6-34-21-13(2)19(25-28(21)3)14-10-16(23)20(24-11-14)32-12-15-17(8-7-9-18(15)33-5)30-22(31)29(4)26-27-30/h7-11H,6,12H2,1-5H3
AITOHQXRLWCLOD-UHFFFAOYSA-N
CCSC1=C(C)C(=NN1C)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)N=C1
C22H24ClN7O2S2
null
null
1-{2-[({3-chloro-5-[5-(ethylsulfanyl)-1,4-dimethyl-1H-pyrazol-3-yl]pyridin-2-yl}oxy)methyl]-3-(methylsulfanyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C12H15.2C6H5.Sn/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1;/h2*5-6,9-11H,1,3-4,7-8H2;2*1-5H;
AITPCQMWMZMXHZ-UHFFFAOYSA-N
C1CCC(CC1)C1=CC=C(C=C1)[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)C1CCCCC1 |c:9,11,17,19,24,26,31,33,t:7,15,22,29,(,4.62,;.77,3.29,;2.31,3.29,;3.08,4.62,;2.31,5.95,;.77,5.95,;4.62,4.62,;5.39,5.95,;6.93,5.95,;7.7,4.62,;6.93,3.29,;5.39,3.29,;9.24,4.62,;9.24,3.08,;7.91,2.31,;7.91,.77,;9.24,,;10.57,.77,;10.57,2.31,;9.24,6....
C36H40Sn
null
null
bis(4-cyclohexylphenyl)diphenylstannane
null
null
null
InChI=1S/C15H17BrClN3OS/c1-8-6-11(8)18-14(21)15(2,3)20-7-9(16)12(19-20)13-10(17)4-5-22-13/h4-5,7-8,11H,6H2,1-3H3,(H,18,21)
AITSPSQGSINTPY-UHFFFAOYSA-N
CC1CC1NC(=O)C(C)(C)N1C=C(Br)C(=N1)C1=C(Cl)C=CS1
C15H17BrClN3OS
null
null
2-[4-bromo-3-(3-chlorothiophen-2-yl)-1H-pyrazol-1-yl]-2-methyl-N-(2-methylcyclopropyl)propanamide
null
null
null
InChI=1S/C19H16BrN3O2/c1-2-25-19(24)10-15(17-7-4-8-18(20)23-17)16(12-22)14-6-3-5-13(9-14)11-21/h3-9,15-16H,2,10H2,1H3/t15-,16-/m0/s1
AITWNXUXVYWJKZ-MNSHXRSISA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=CC(=CC=C1)C#N)C1=CC=CC(Br)=N1
C19H16BrN3O2
null
null
ethyl (3S,4R)-3-(6-bromopyridin-2-yl)-4-cyano-4-(3-cyanophenyl)butanoate
null
null
null
InChI=1S/C15H15NO7S/c1-10(2)15(19)22-8-5-9-24(20,21)23-16-13(17)11-6-3-4-7-12(11)14(16)18/h3-4,6-7H,1,5,8-9H2,2H3
AITZBLACVQGPMH-UHFFFAOYSA-N
CC(=C)C(=O)OCCCS(=O)(=O)ON1C(=O)C2=CC=CC=C2C1=O
C15H15NO7S
CC(=C)C(=O)OCCCS(=O)(=O)ON1C(=O)C2=CC=CC=C2C1=O
3-(1,3-dioxoisoindol-2-yl)oxysulfonylpropyl 2-methylprop-2-enoate
3-{[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]sulfonyl}propyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C10H10BrF2IO/c1-9(15,10(12,13)6-14)7-2-4-8(11)5-3-7/h2-5,15H,6H2,1H3
AITZGJDDNNJPSI-UHFFFAOYSA-N
CC(O)(C1=CC=C(Br)C=C1)C(F)(F)CI
C10H10BrF2IO
CC(O)(C1=CC=C(Br)C=C1)C(F)(F)CI
null
2-(4-bromophenyl)-3,3-difluoro-4-iodobutan-2-ol
null
null
null
InChI=1S/C18H14F3N3O5/c1-27-13-9-14(28-2)23-17(22-13)29-12-6-7-24(15(12)16(25)26)11-5-3-4-10(8-11)18(19,20)21/h3-9H,1-2H3,(H,25,26)
AIUCPZPYAJVFDE-UHFFFAOYSA-N
COC1=CC(OC)=NC(OC2=C(N(C=C2)C2=CC(=CC=C2)C(F)(F)F)C(O)=O)=N1
C18H14F3N3O5
null
null
3-[(4,6-dimethoxypyrimidin-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylic acid
null
null
null
InChI=1S/C24H22F4O5/c1-10-16(11(2)32-22(10)13-5-4-12(25)8-14(13)24(26,27)28)18-20(29)17-15-6-7-23(33-15,9-31-3)19(17)21(18)30/h4-5,8,15,17,19,30H,6-7,9H2,1-3H3
AIUCQZKPXILVRO-UHFFFAOYSA-N
COCC12CCC(O1)C1C2C(O)=C(C1=O)C1=C(C)OC(=C1C)C1=C(C=C(F)C=C1)C(F)(F)F
C24H22F4O5
null
null
4-{5-[4-fluoro-2-(trifluoromethyl)phenyl]-2,4-dimethylfuran-3-yl}-5-hydroxy-7-(methoxymethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C28H34N12O4S/c1-17(2)39(18(3)4)16-24-30-11-12-38(24)23-10-9-20(14-31-23)33-26(41)25-22(15-32-45(5,42)43)34-37-40(25)21-8-6-7-19(13-21)27-35-36-28(29)44-27/h6-14,17-18,32H,15-16H2,1-5H3,(H2,29,36)(H,33,41)
AVVXZKOBFALIDT-UHFFFAOYSA-N
CC(C)N(CC1=NC=CN1C1=NC=C(NC(=O)C2=C(CN[S](C)(=O)=O)N=NN2C2=CC(=CC=C2)C2=NN=C(N)O2)C=C1)C(C)C
C28H34N12O4S
null
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N-[6-(2-{[bis(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)pyridin-3-yl]-4-(methanesulfonamidomethyl)-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C62H38N2O2/c1-2-12-42(13-3-1)61-63-57-34-31-46(38-60(57)66-61)64(45-32-35-59-52(37-45)51-17-7-11-21-58(51)65-59)44-29-26-40(27-30-44)39-22-24-41(25-23-39)43-28-33-50-49-16-6-10-20-55(49)62(56(50)36-43)53-18-8-4-14-47(53)48-15-5-9-19-54(48)62/h1-38H
AVVZWQQEGLUSIU-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=CC=C2N=C(OC2=C1)C1=CC=CC=C1
C62H38N2O2
null
null
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-2-phenyl-N-(4'-{9,9'-spirobi[fluoren]-2-yl}-[1,1'-biphenyl]-4-yl)-1,3-benzoxazol-6-amine
null
null
null
InChI=1S/C15H9F3N4/c1-8-12(11-4-2-3-5-20-11)14(15(18)22-21-8)13-9(16)6-19-7-10(13)17/h2-7H,1H3
AVWBFNFOHUPLTL-UHFFFAOYSA-N
CC1=C(C2=CC=CC=N2)C(=C(F)N=N1)C1=C(F)C=NC=C1F
C15H9F3N4
null
null
4-(3,5-difluoropyridin-4-yl)-3-fluoro-6-methyl-5-(pyridin-2-yl)pyridazine
null
null
null
InChI=1S/C21H27FN4O2/c1-20(2,3)25-12-11-23-19(25)21(4,5)26-13-16(28-7)18(24-26)17-14(22)9-8-10-15(17)27-6/h8-13H,1-7H3
AVWIKMPKVFTRLH-UHFFFAOYSA-N
COC1=CN(N=C1C1=C(OC)C=CC=C1F)C(C)(C)C1=NC=CN1C(C)(C)C
C21H27FN4O2
null
null
1-[2-(1-tert-butyl-1H-imidazol-2-yl)propan-2-yl]-3-(2-fluoro-6-methoxyphenyl)-4-methoxy-1H-pyrazole
null
null
null
InChI=1S/C28H34O2/c1-2-30-26-17-24(26)10-7-21-5-8-22(9-6-21)23-11-13-25(14-12-23)28-18-27(19-28,20-28)15-3-4-16-29/h5-14,24,26,29H,2-4,15-20H2,1H3/b10-7-/t24-,26-,27?,28?/m1/s1
AVWJCXJROHJEOA-KXYBNQHDSA-N
CCO[C@@H]1C[C@H]1\C=C/C1=CC=C(C=C1)C1=CC=C(C=C1)C12CC(CCCCO)(C1)C2
C28H34O2
CCOC1CC1C=CC1=CC=C(C=C1)C1=CC=C(C=C1)C12CC(CCCCO)(C1)C2
4-[3-[4-[4-[(Z)-2-[(1S,2R)-2-ethoxycyclopropyl]ethenyl]phenyl]phenyl]-1-bicyclo[1.1.1]pentanyl]butan-1-ol
4-(3-{4'-[(Z)-2-[(1S,2R)-2-ethoxycyclopropyl]ethenyl]-[1,1'-biphenyl]-4-yl}bicyclo[1.1.1]pentan-1-yl)butan-1-ol
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000041","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0000041","substituents":["Biphenyl","Styrene","Et...
null
null
InChI=1S/C42H63N3O7Si/c1-8-9-10-11-12-13-20-25-35(52-53(6,7)42(3,4)5)28-34-26-27-36-37(38(46)47)31(2)44(41(49)51-30-33-23-18-15-19-24-33)39(45(34)36)43-40(48)50-29-32-21-16-14-17-22-32/h14-19,21-24,31,34-37H,8-13,20,25-30H2,1-7H3,(H,46,47)/b43-39+/t31-,34+,35+,36+,37+/m1/s1
AVWLEOIRUNPVDK-KDCBEVBISA-N
[H][C@@]12CC[C@@H](C[C@H](CCCCCCCCC)O[Si](C)(C)C(C)(C)C)N1\C(=N\C(=O)OCC1=CC=CC=C1)N([C@H](C)[C@@H]2C(O)=O)C(=O)OCC1=CC=CC=C1
C42H63N3O7Si
[H]C12CCC(CC(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)N1C(=NC(=O)OCC1=CC=CC=C1)N(C(C)C2C(O)=O)C(=O)OCC1=CC=CC=C1
(1Z,3R,4S,4aS,7S)-7-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-3-methyl-2-phenylmethoxycarbonyl-1-phenylmethoxycarbonylimino-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylic acid
(1Z,3R,4S,4aS,7S)-2-[(benzyloxy)carbonyl]-1-{[(benzyloxy)carbonyl]imino}-7-[(2S)-2-[(tert-butyldimethylsilyl)oxy]undecyl]-3-methyl-octahydropyrrolo[1,2-c]pyrimidine-4-carboxylic acid
{"alternativeParents":["CHEMONTID:0001799","CHEMONTID:0002389","CHEMONTID:0004479","CHEMONTID:0000218","CHEMONTID:0001162","CHEMONTID:0003200","CHEMONTID:0000375","CHEMONTID:0004139","CHEMONTID:0003633","CHEMONTID:0003152","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0003998","CHEMONTID:0001831","CHEMONTID:000415...
null
null
InChI=1S/C21H25N3O3/c1-15-6-5-7-17(23-15)11-8-16-9-12-18(13-10-16)24-19(25)14-22-20(26)27-21(2,3)4/h5-13H,14H2,1-4H3,(H,22,26)(H,24,25)
AVWPTVJXOZLNAL-UHFFFAOYSA-N
CC1=NC(=CC=C1)C=CC2=CC=C(C=C2)NC(=O)CNC(=O)OC(C)(C)C
C21H25N3O3
CC1=NC(=CC=C1)C=CC2=CC=C(C=C2)NC(=O)CNC(=O)OC(C)(C)C
tert-butyl N-[2-[4-[2-(6-methylpyridin-2-yl)ethenyl]anilino]-2-oxoethyl]carbamate
tert-butyl N-[({4-[2-(6-methylpyridin-2-yl)ethenyl]phenyl}carbamoyl)methyl]carbamate
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0000037","CHEMONTID:0003282","CHEMONTID:0004152","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002309","intermediateNodes":["CHEMONTID:0000347",...
null
null
InChI=1S/C58H104N22O18S/c1-28(2)21-34(60)49(90)72-31(6)47(88)78-37(15-12-20-66-58(63)64)53(94)80-40(27-99)55(96)79-38(16-17-45(85)86)51(92)70-26-44(84)76-39(22-29(3)4)54(95)73-30(5)46(87)68-23-41(81)67-24-43(83)75-36(13-9-10-18-59)52(93)74-32(7)48(89)77-35(14-11-19-65-57(61)62)50(91)69-25-42(82)71-33(8)56(97)98/h28-40,...
AVWVDWSMVWMNIL-CFUXOSHRSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(O)=O
C58H104N22O18S
null
null
(4S)-4-[({[(1S)-1-{[(1S)-1-({[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-m...
null
null
null
InChI=1S/C16H17NO2/c1-4-10-15(2)13(12-8-6-5-7-9-12)16(15,11-17)14(18)19-3/h4-9,13H,1,10H2,2-3H3/t13-,15-,16-/m0/s1
AVWWTJJIDVBKAC-HLRBPWBTSA-N
COC(=O)[C@]1(C#N)[C@@H](C2=CC=CC=C2)[C@]1(C)CC=C
C16H17NO2
null
null
methyl (1R,2S,3S)-1-cyano-2-methyl-3-phenyl-2-(prop-2-en-1-yl)cyclopropane-1-carboxylate
null
null
null
InChI=1S/C16H14F5N5/c1-3-13-14(7-10-8-15(16(19,20)21)24-25(10)2)23-26(22-13)9-4-5-11(17)12(18)6-9/h4-6,8H,3,7H2,1-2H3
AVWXWSHDASBWLR-UHFFFAOYSA-N
CCC1=NN(N=C1CC1=CC(=NN1C)C(F)(F)F)C1=CC(F)=C(F)C=C1
C16H14F5N5
null
null
2-(3,4-difluorophenyl)-4-ethyl-5-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-2H-1,2,3-triazole
null
null
null
InChI=1S/C24H19F7N4O3S2/c1-11-7-18(15(24(29,30)31)8-12(11)20-19(39-3)14(10-40-20)21(25)26)37-9-13-16(35-23(36)34(2)32-33-35)5-4-6-17(13)38-22(27)28/h4-8,10,21-22H,9H2,1-3H3
AVWZXVBUWDRZBL-UHFFFAOYSA-N
CSC1=C(SC=C1C(F)F)C1=CC(=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C24H19F7N4O3S2
null
null
1-[3-(difluoromethoxy)-2-({4-[4-(difluoromethyl)-3-(methylsulfanyl)thiophen-2-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H27FN4O4/c1-2-38-23-12-7-20(8-13-23)28(36)32-22-11-14-27(35)24(15-22)25-16-26(19-5-6-19)34(33-25)29(37)31-17-18-3-9-21(30)10-4-18/h3-4,7-16,19,35H,2,5-6,17H2,1H3,(H,31,37)(H,32,36)
AVXAGJQFCJFMPC-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)O)C3=NN(C(=C3)C4CC4)C(=O)NCC5=CC=C(C=C5)F
C29H27FN4O4
CCOC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)O)C3=NN(C(=C3)C4CC4)C(=O)NCC5=CC=C(C=C5)F
5-cyclopropyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
5-cyclopropyl-3-[5-(4-ethoxybenzamido)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]-1H-pyrazole-1-carboxamide
null
{"wo":1}
null
InChI=1S/C35H31ClN2O5S/c1-3-42-26-17-25(18-27(19-26)43-4-2)38-34(23-9-8-10-24(36)16-23)37-20-29(35(38)41)32(40)30-31(39)21-13-14-22(15-21)33(30)44-28-11-6-5-7-12-28/h5-12,16-22H,3-4,13-15H2,1-2H3
AVXAIOCYWFGPKM-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)N1C(=O)C(=CN=C1C1=CC(Cl)=CC=C1)C(=O)C1=C(SC2=CC=CC=C2)C2CCC(C2)C1=O
C35H31ClN2O5S
null
null
2-(3-chlorophenyl)-3-(3,5-diethoxyphenyl)-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H18BrClF2N4O4/c1-11-7-18(16(24)8-13(11)20-12(2)19(10-33-20)34-21(25)26)32-9-14-15(23)5-4-6-17(14)30-22(31)29(3)27-28-30/h4-8,10,21H,9H2,1-3H3
AVXDCOFRXNXEDF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=C(C)C(OC(F)F)=CO3)C(C)=C2)C(Br)=CC=C1
C22H18BrClF2N4O4
null
null
1-[3-bromo-2-({2-chloro-4-[4-(difluoromethoxy)-3-methylfuran-2-yl]-5-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H9Cl3F2N4/c1-22-5-7(4-20-22)13-10(14(17)21-23(13)6-18)8-2-3-9(19)12(16)11(8)15/h2-5H,6H2,1H3
AVXFNOHHYLTEHQ-UHFFFAOYSA-N
CN1C=C(C=N1)C1=C(C(Cl)=NN1CF)C1=C(Cl)C(Cl)=C(F)C=C1
C14H9Cl3F2N4
null
null
5-chloro-4-(2,3-dichloro-4-fluorophenyl)-2-(fluoromethyl)-1'-methyl-1'H,2H-3,4'-bipyrazole
null
null
null
InChI=1S/C17H16F5NO2S/c1-4-26(24)14-9-23-8-11(3)15(14)25-13-6-5-12(7-10(13)2)16(18,19)17(20,21)22/h5-9H,4H2,1-3H3
AVXJKRXOEORVPP-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(C)=C1OC1=C(C)C=C(C=C1)C(F)(F)C(F)(F)F
C17H16F5NO2S
null
null
3-(ethanesulfinyl)-5-methyl-4-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]pyridine
null
null
null