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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/C113H159N27O30/c1-62(2)58-75(97(153)128-72(39-47-91(120)146)110(166)140-57-19-33-85(140)113(169)170)130-102(158)82-30-18-56-139(82)112(168)77(61-65-24-10-5-11-25-65)132-103(159)83-31-15-53-136(83)107(163)71(38-46-90(119)145)126-94(150)67(34-42-86(115)141)122-98(154)79-27-13-51-134(79)106(162)70(37-45-89(118)14...
AXTNMMVAZBPAHZ-KTZAWBFQSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@...
C113H159N27O30
null
null
(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-carboxybutanoyl]pyrrolidin-2-yl...
null
null
null
InChI=1S/C17H10Br2F4N2O/c18-11-3-1-2-9(7-20)10(11)8-26-14-4-5-25(24-14)17-13(21)6-12(19)15(22)16(17)23/h1-6H,7-8H2
AXTQFXPECPDWSJ-UHFFFAOYSA-N
FCC1=C(COC2=NN(C=C2)C2=C(F)C(F)=C(Br)C=C2F)C(Br)=CC=C1
C17H10Br2F4N2O
null
null
1-(4-bromo-2,3,6-trifluorophenyl)-3-{[2-bromo-6-(fluoromethyl)phenyl]methoxy}-1H-pyrazole
null
null
null
InChI=1S/C12H14O3/c1-8-2-5-11-9(6-8)3-4-10(15-11)7-12(13)14/h2,5-6,10H,3-4,7H2,1H3,(H,13,14)
AXTRRFKLQZZCFD-UHFFFAOYSA-N
CC1=CC=C2OC(CC(O)=O)CCC2=C1
C12H14O3
CC1=CC2=C(C=C1)OC(CC2)CC(=O)O
2-(6-methyl-3,4-dihydro-2H-chromen-2-yl)acetic acid
2-(6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)acetic acid
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003410","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"jp":1}
null
InChI=1S/C6H13NS/c1-8-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
AXUDAXUJYNNTLK-UHFFFAOYSA-N
CSC1CCCCN1
C6H13NS
CSC1CCCCN1
2-methylsulfanylpiperidine
2-(methylsulfanyl)piperidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001666","CHEMONTID:0003260","CHEMONTID:0002451","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Piperidine","Azacycle","Dialkylthioether","Sulfenyl compound","Hemithioaminal","Thioether","Secondary amine","Organic nitrogen compound"...
{"no":1,"wo":1,"ep":1}
null
InChI=1S/C13H14O3/c1-13(2)12(14)11(8-16-13)9-4-6-10(15-3)7-5-9/h4-8H,1-3H3
AXUHDKRWULMIII-UHFFFAOYSA-N
CC1(C(=O)C(=CO1)C2=CC=C(C=C2)OC)C
C13H14O3
CC1(C(=O)C(=CO1)C2=CC=C(C=C2)OC)C
4-(4-methoxyphenyl)-2,2-dimethylfuran-3-one
4-(4-methoxyphenyl)-2,2-dimethyl-2,3-dihydrofuran-3-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001982","CHEMONTID:0003891","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C17H11Cl2F3N8O2/c1-28-17(31)29(27-26-28)10-4-2-3-8(15(20)21)9(10)7-32-12-6-5-11(16(22)23-12)30-24-13(18)14(19)25-30/h2-6,15H,7H2,1H3
AXUHGTJZNLLSJY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(N3N=C(Cl)C(Cl)=N3)C(F)=N2)C(=CC=C1)C(F)F
C17H11Cl2F3N8O2
null
null
1-[2-({[5-(4,5-dichloro-2H-1,2,3-triazol-2-yl)-6-fluoropyridin-2-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H34Cl2N6O/c1-20(37)36-14-4-8-26(34-28(32-19-31)33-25-7-2-6-24(30)16-25)27(36)18-35-13-3-5-22(17-35)15-21-9-11-23(29)12-10-21/h2,6-7,9-12,16,22,26-27H,3-5,8,13-15,17-18H2,1H3,(H2,32,33,34)
AXUHSNDMBCENPJ-UHFFFAOYSA-N
CC(=O)N1CCCC(N=C(NC#N)NC2=CC(Cl)=CC=C2)C1CN1CCCC(CC2=CC=C(Cl)C=C2)C1
C28H34Cl2N6O
null
null
N''-[1-acetyl-2-({3-[(4-chlorophenyl)methyl]piperidin-1-yl}methyl)piperidin-3-yl]-N-(3-chlorophenyl)-N'-cyanoguanidine
null
null
null
InChI=1S/C26H27F3N6O/c1-33-6-8-34(9-7-33)16-18-10-21(26(27,28)29)13-22(11-18)32-25(36)20-3-2-19-4-5-35(24(19)12-20)23-14-30-17-31-15-23/h2-3,10-15,17H,4-9,16H2,1H3,(H,32,36)
AXULKLNAQPLADL-UHFFFAOYSA-N
CN1CCN(CC1)CC2=CC(=CC(=C2)NC(=O)C3=CC4=C(CCN4C5=CN=CN=C5)C=C3)C(F)(F)F
C26H27F3N6O
CN1CCN(CC1)CC2=CC(=CC(=C2)NC(=O)C3=CC4=C(CCN4C5=CN=CN=C5)C=C3)C(F)(F)F
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxamide
N-{3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-1-(pyrimidin-5-yl)-2,3-dihydro-1H-indole-6-carboxamide
null
null
null
InChI=1S/C23H27BrN2O6/c1-4-12-31-25-10-8-23(9-11-25)21(27)20(19-7-6-18(24)15-17(19)5-2)22(28)26(23)32-14-13-30-16-29-3/h2,4,6-7,15,27H,1,8-14,16H2,3H3
AXUUGCOGKUVDFT-UHFFFAOYSA-N
COCOCCON1C(=O)C(=C(O)C11CCN(CC1)OCC=C)C1=C(C=C(Br)C=C1)C#C
C23H27BrN2O6
null
null
3-(4-bromo-2-ethynylphenyl)-4-hydroxy-1-[2-(methoxymethoxy)ethoxy]-8-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C10H20/c1-4-9-6-5-7-10(9)8(2)3/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1
AXUYDDUKEFACRW-WSYQHHSTSA-N
CC[C@H]1CCC[C@H]1C(C)C
C10H20
CCC1CCCC1C(C)C
null
(1S,2S)-1-ethyl-2-(propan-2-yl)cyclopentane
null
null
null
InChI=1S/C17H12F4N2O2/c18-11-3-1-10(2-4-11)13(8-22)12(7-16(24)25-17(20)21)14-9-23-6-5-15(14)19/h1-6,9,12-13,17H,7H2/t12-,13+/m1/s1
AXUZZVRGXWAQBK-OLZOCXBDSA-N
FC(F)OC(=O)C[C@H]([C@@H](C#N)C1=CC=C(F)C=C1)C1=CN=CC=C1F
C17H12F4N2O2
null
null
difluoromethyl (3R,4R)-4-cyano-4-(4-fluorophenyl)-3-(4-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C18H12F3IN2O2S/c19-13-6-11(7-14(15(13)22)27-18(20)21)16-12(8-24(9-25)23-16)17(26)10-4-2-1-3-5-10/h1-8,18,25H,9H2
AXVCKOZNAASZSR-UHFFFAOYSA-N
OCN1C=C(C(=O)C2=CC=CC=C2)C(=N1)C1=CC(SC(F)F)=C(I)C(F)=C1
C18H12F3IN2O2S
OCN1C=C(C(=O)C2=CC=CC=C2)C(=N1)C1=CC(SC(F)F)=C(I)C(F)=C1
null
(4-benzoyl-3-{3-[(difluoromethyl)sulfanyl]-5-fluoro-4-iodophenyl}-1H-pyrazol-1-yl)methanol
null
null
null
InChI=1S/C19H24O2/c20-14-16(15-7-3-1-4-8-15)13-19(12-11-18(19)21)17-9-5-2-6-10-17/h2,5-6,9-10,14-16H,1,3-4,7-8,11-13H2/t16-,19-/m0/s1
AXVMKPANUGECHM-LPHOPBHVSA-N
O=C[C@H](C[C@@]1(CCC1=O)C1=CC=CC=C1)C1CCCCC1
C19H24O2
null
null
(2R)-2-cyclohexyl-3-[(1S)-2-oxo-1-phenylcyclobutyl]propanal
null
null
null
InChI=1S/C51H39N3O/c1-50(2)41-24-15-25-42-44(41)45-43(55-42)27-26-40(46(45)51(50,3)4)35-22-14-23-36(28-35)48-52-47(34-20-12-7-13-21-34)53-49(54-48)39-30-37(32-16-8-5-9-17-32)29-38(31-39)33-18-10-6-11-19-33/h5-31H,1-4H3
AXVNIPXYPHTPGO-UHFFFAOYSA-N
CC1(C)C2=C3C(OC4=CC=C(C5=CC(=CC=C5)C5=NC(=NC(=N5)C5=CC(=CC(=C5)C5=CC=CC=C5)C5=CC=CC=C5)C5=CC=CC=C5)C(=C34)C1(C)C)=CC=C2
C51H39N3O
CC1(C)C2=C3C(OC4=CC=C(C5=CC(=CC=C5)C5=NC(=NC(=N5)C5=CC(=CC(=C5)C5=CC=CC=C5)C5=CC=CC=C5)C5=CC=CC=C5)C(=C34)C1(C)C)=CC=C2
null
2-phenyl-4-{5-phenyl-[1,1'-biphenyl]-3-yl}-6-(3-{6,6,7,7-tetramethyl-15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5(14),8(13),9,11-hexaen-4-yl}phenyl)-1,3,5-triazine
null
null
null
InChI=1S/C22H30O4/c1-20(2,19(24)25)12-14-6-8-15(9-7-14)17(23)26-18-21(3,4)16-10-11-22(18,5)13-16/h6-9,16,18H,10-13H2,1-5H3,(H,24,25)/t16-,18-,22+/m0/s1
AXVNVEMUTIJDAS-SGXKBVARSA-N
[H][C@]12CC[C@](C)(C1)[C@@H](OC(=O)C1=CC=C(CC(C)(C)C(O)=O)C=C1)C2(C)C
C22H30O4
null
null
2,2-dimethyl-3-[4-({[(1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]oxy}carbonyl)phenyl]propanoic acid
null
null
null
InChI=1S/C19H15F6NOS/c1-3-12-8-26-7-11(2)16(12)17(9-28-10-17)13-4-5-15(14(20)6-13)27-19(24,25)18(21,22)23/h3-8H,1,9-10H2,2H3
AXVOHWZENNWENA-UHFFFAOYSA-N
CC1=C(C(C=C)=CN=C1)C1(CSC1)C1=CC(F)=C(OC(F)(F)C(F)(F)F)C=C1
C19H15F6NOS
null
null
3-ethenyl-4-{3-[3-fluoro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]thietan-3-yl}-5-methylpyridine
null
null
null
InChI=1S/C20H22ClN3O/c1-25-17-5-6-19-18(10-17)15(12-22-19)9-16-3-2-8-24(16)13-14-4-7-20(21)23-11-14/h4-7,10-12,16,22H,2-3,8-9,13H2,1H3/t16-/m1/s1
AXVSCMZOWCGDQL-MRXNPFEDSA-N
COC1=CC2=C(C=C1)NC=C2C[C@H]3CCCN3CC4=CN=C(C=C4)Cl
C20H22ClN3O
COC1=CC2=C(C=C1)NC=C2CC3CCCN3CC4=CN=C(C=C4)Cl
3-[[(2R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
3-{[(2R)-1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-2-yl]methyl}-5-methoxy-1H-indole
null
null
null
InChI=1S/C22H22F3N3O5/c1-12-9-13(19-18(23)21(31-3)27(2)26-19)6-8-17(12)33-11-15-10-14(20(24)25)5-7-16(15)28(30)22(29)32-4/h5-10,20,30H,11H2,1-4H3
AXVXPVZDYANMAJ-UHFFFAOYSA-N
COC(=O)N(O)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(OC)=C2F)C=C(C=C1)C(F)F
C22H22F3N3O5
null
null
methyl N-[4-(difluoromethyl)-2-{[4-(4-fluoro-5-methoxy-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}phenyl]-N-hydroxycarbamate
null
null
null
InChI=1S/C14H24NO4.3C4H9.Sn/c1-14(2,3)19-13(17)15(12(16)18-4)10-11-8-6-5-7-9-11;3*1-3-4-2;/h10-11H,5-9H2,1-4H3;3*1,3-4H2,2H3;
AXWFLFHYFMKABC-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)C(C1CCCCC1)N(C(=O)OC)C(=O)OC(C)(C)C |(13.34,5.33,;12,4.56,;10.67,5.33,;9.34,4.56,;8,5.33,;8.77,6.67,;10.31,6.67,;11.08,8,;12.62,8,;7.23,4,;8,2.67,;7.23,1.33,;8,,;6.67,6.1,;6.67,7.64,;5.33,8.42,;5.33,9.95,;6.67,10.72,;8,9.95,;8,8.42,;5.33,5.33,;5.33,3.79,;6.67,3.02,;4,3.02,;4,1.48,;4,6.1,;4,7.64,;2.6...
C26H51NO4Sn
CCCC[Sn](CCCC)(CCCC)C(C1CCCCC1)N(C(=O)OC)C(=O)OC(C)(C)C
tert-butyl N-[cyclohexyl(tributylstannyl)methyl]-N-methoxycarbonylcarbamate
tert-butyl N-[cyclohexyl(tributylstannyl)methyl]-N-(methoxycarbonyl)carbamate
{"alternativeParents":["CHEMONTID:0004787","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004347","intermediateNodes":["CHEMONTID:0004348"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001524",...
null
null
InChI=1S/C13H23NO6/c1-5-19-11(15)7-8-14(13(17)18-4)9-10(3)12(16)20-6-2/h10H,5-9H2,1-4H3
AXWGQZGMVJHPCL-UHFFFAOYSA-N
CCOC(=O)CCN(CC(C)C(=O)OCC)C(=O)OC
C13H23NO6
null
null
ethyl 3-[(3-ethoxy-3-oxopropyl)(methoxycarbonyl)amino]-2-methylpropanoate
null
null
null
InChI=1S/C26H18Cl2F2N4O2/c1-14-9-20(29)23(21(30)10-14)25-33-32-24(22(7-8-31)34(25)26(35)36-2)16-5-3-15(4-6-16)17-11-18(27)13-19(28)12-17/h3-6,9-13,22H,7H2,1-2H3
AXWGRKWBCPLKEM-UHFFFAOYSA-N
COC(=O)N1C(CC#N)C(=NN=C1C1=C(F)C=C(C)C=C1F)C1=CC=C(C=C1)C1=CC(Cl)=CC(Cl)=C1
C26H18Cl2F2N4O2
COC(=O)N1C(CC#N)C(=NN=C1C1=C(F)C=C(C)C=C1F)C1=CC=C(C=C1)C1=CC(Cl)=CC(Cl)=C1
null
methyl 5-(cyanomethyl)-6-{3',5'-dichloro-[1,1'-biphenyl]-4-yl}-3-(2,6-difluoro-4-methylphenyl)-4,5-dihydro-1,2,4-triazine-4-carboxylate
null
null
null
InChI=1S/C25H26F3N5O2S2/c1-15-12-20(25(26,27)28)30-33(15)35-24(34)32-11-10-17(13-32)22-29-21(14-37-22)31(2)23(36)19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,12,14,17,19H,5,7,9-11,13H2,1-2H3
AXWICEARANFNSL-UHFFFAOYSA-N
CN(C(=S)C1CCCC2=CC=CC=C12)C1=CSC(=N1)C1CCN(C1)C(=O)ON1N=C(C=C1C)C(F)(F)F
C25H26F3N5O2S2
null
null
5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl 3-[4-(N-methyl1,2,3,4-tetrahydronaphthalene-1-thioamido)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C16H10Br2O2S/c17-13-6-12(7-14(18)9-13)11-2-1-3-15(8-11)21(19)16-4-5-20-10-16/h1-10H
AXWKBOLVAUVPTB-UHFFFAOYSA-N
BrC1=CC(=CC(Br)=C1)C1=CC(=CC=C1)[S](=O)C1=COC=C1
C16H10Br2O2S
null
null
3-({3',5'-dibromo-[1,1'-biphenyl]-3-yl}sulfinyl)furan
null
null
null
InChI=1S/C17H17F3N4O3S/c1-9(2)12-5-6-14(28(21,26)27)15(23-12)24-8-22-13-4-3-10(17(18,19)20)7-11(13)16(24)25/h3-7,9,22H,8H2,1-2H3,(H2,21,26,27)
AXWKRAIJBRJMKK-UHFFFAOYSA-N
CC(C)C1=NC(N2CNC3=CC=C(C=C3C2=O)C(F)(F)F)=C(C=C1)[S](N)(=O)=O
C17H17F3N4O3S
null
null
2-[4-oxo-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-3-yl]-6-(propan-2-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C66H92N8O12/c1-13-44(8)56(74-65(83)86-66(10,11)12)62(80)69-50(34-41(2)3)58(76)67-38-54(75)68-51(36-46-26-18-14-19-27-46)59(77)72-55(43(6)7)61(79)70-52(37-47-28-20-15-21-29-47)60(78)73-57(45(9)84-39-48-30-22-16-23-31-48)63(81)71-53(35-42(4)5)64(82)85-40-49-32-24-17-25-33-49/h14-33,41-45,50-53,55-57H,13,34-40H2,...
AXWKZHVOYHTTGD-YADUQRIESA-N
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)OCC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)OCC4=CC=CC=C4)NC(=O)OC(C)(C)C
C66H92N8O12
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)OCC3=CC=CC=C3)C(=O)NC(CC(C)C)C(=O)OCC4=CC=CC=C4)NC(=O)OC(C)(C)C
benzyl (2S)-4-methyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]pentanoate
null
{"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0004329","CHEMONTID:0004330","CHEMONTID:0004310","CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0001097","CHEMONTID:0002542","CHEMONTID:0000324","CHEMONTID:0001096","CHEMONTID:0001162","CHEMONTID:0001238","CHEMONTID:000166...
null
null
InChI=1S/C9H14N2O/c1-9(2,12)8-5-3-4-7(6-10)11-8/h3-5,12H,6,10H2,1-2H3
AXWKZUIWQFZIRF-UHFFFAOYSA-N
CC(C)(O)C1=CC=CC(CN)=N1
C9H14N2O
CC(C)(O)C1=CC=CC(CN)=N1
2-[6-(aminomethyl)pyridin-2-yl]propan-2-ol
2-[6-(aminomethyl)pyridin-2-yl]propan-2-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0003073"],"substituents":["6-substituted-2-pyridinylmethylamine","Aralkylamine","Tertiary alcohol","Heteroaromatic compound","Azacycle","Alcoho...
{"jp":2,"wo":1,"cn":2,"ep":2,"ca":1,"us":6}
null
InChI=1S/C19H21F3N4O4S/c1-3-9-30-14-6-5-12(31(28,29)4-2)15(24-14)26-17(27)16-23-13(19(20,21)22)10-25(16)11-18(26)7-8-18/h5-6,10H,3-4,7-9,11H2,1-2H3
AXWLKBADARLIEQ-UHFFFAOYSA-N
CCCOC1=NC(N2C(=O)C3=NC(=CN3CC22CC2)C(F)(F)F)=C(C=C1)[S](=O)(=O)CC
C19H21F3N4O4S
null
null
7'-[3-(ethanesulfonyl)-6-propoxypyridin-2-yl]-2'-(trifluoromethyl)-7',8'-dihydro-5'H-spiro[cyclopropane-1,6'-imidazo[1,2-a]pyrazin]-8'-one
null
null
null
InChI=1S/C29H36N8O2/c1-19-6-5-13-39-28-23(17-30-35(28)4)25-15-21(14-20(2)31-25)27(38)33-29-32-24-8-7-22(16-26(24)37(29)18-19)36-11-9-34(3)10-12-36/h7-8,14-17,19H,5-6,9-13,18H2,1-4H3,(H,32,33,38)/t19-/m1/s1
AXWOMXFKHQSVIR-LJQANCHMSA-N
C[C@@H]1CCCOC2=C(C=NN2C)C3=NC(=CC(=C3)C(=O)NC4=NC5=C(N4C1)C=C(C=C5)N6CCN(CC6)C)C
C29H36N8O2
CC1CCCOC2=C(C=NN2C)C3=NC(=CC(=C3)C(=O)NC4=NC5=C(N4C1)C=C(C=C5)N6CCN(CC6)C)C
(11R)-5,11,26-trimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
(11R,21E)-5,11,26-trimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexaazapentacyclo[22.3.1.0²,⁶.0¹³,²¹.0¹⁴,¹⁹]octacosa-1(28),2(6),3,14,16,18,21,24,26-nonaen-23-one
null
null
null
InChI=1S/C26H29F2N5O5S/c1-26(2)23-21(14-33(26)39(35,36)19-11-15(27)10-16(28)12-19)24(32-31-23)30-25(34)20-5-4-18(37-3)13-22(20)29-17-6-8-38-9-7-17/h4-5,10-13,17,29H,6-9,14H2,1-3H3,(H2,30,31,32,34)
AXWRWHBXVSSZLL-UHFFFAOYSA-N
CC1(C2=C(CN1S(=O)(=O)C3=CC(=CC(=C3)F)F)C(=NN2)NC(=O)C4=C(C=C(C=C4)OC)NC5CCOCC5)C
C26H29F2N5O5S
CC1(C2=C(CN1S(=O)(=O)C3=CC(=CC(=C3)F)F)C(=NN2)NC(=O)C4=C(C=C(C=C4)OC)NC5CCOCC5)C
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide
N-[5-(3,5-difluorobenzenesulfonyl)-6,6-dimethyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-4-methoxy-2-[(oxan-4-yl)amino]benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000281","CHEMONTID:0004413","CHEMONTID:0004670","CHEMONTID:0004233","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0002128","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0003924","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:000...
{"jp":2,"ep":1,"ca":1,"us":3}
null
InChI=1S/C6H10O3/c1-2-6(9)5(3-7)4-8/h3,5,8H,2,4H2,1H3
AXWUKROQGSFRPG-UHFFFAOYSA-N
CCC(=O)C(CO)C=O
C6H10O3
null
null
2-(hydroxymethyl)-3-oxopentanal
null
null
null
InChI=1S/C49H35N/c1-6-18-36(19-7-1)37-30-32-42(33-31-37)50(41-26-14-5-15-27-41)43-34-45(38-20-8-2-9-21-38)48-44-28-16-17-29-46(44)49(47(48)35-43,39-22-10-3-11-23-39)40-24-12-4-13-25-40/h1-35H
AXWUYMSVXNWGOA-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC(=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C49H35N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC(=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
N-{[1,1'-biphenyl]-4-yl}-N,4,9,9-tetraphenyl-9H-fluoren-2-amine
null
null
null
InChI=1S/C47H69NO12/c1-27-12-11-15-33-26-55-43-40(49)30(4)22-37(47(33,43)52)44(50)57-35-23-34(59-46(25-35)20-18-29(3)42(60-46)32-13-9-8-10-14-32)17-16-28(2)41(27)58-39-24-38(53-6)36(31(5)56-39)19-21-48-45(51)54-7/h11-12,15-16,18,20,22,27,29,31-32,34-43,49,52H,8-10,13-14,17,19,21,23-26H2,1-7H3,(H,48,51)/b12-11+,28-16+,3...
AXWWGQTWZUAZLX-HHIIFDODSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@H](CCNC(=O)OC)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@]([H])(C4CCCCC4)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C47H69NO12
null
null
methyl N-{2-[(2S,3R,4S,6S)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]ethyl}carbamate
null
null
null
InChI=1S/C23H21F5N6O4/c1-12-21(36-4)33(13(2)29-12)14-8-9-18(15(10-14)20(24)25)37-11-16-17(34-22(35)32(3)30-31-34)6-5-7-19(16)38-23(26,27)28/h5-10,20H,11H2,1-4H3
AXWXTIVMNLIDCF-UHFFFAOYSA-N
COC1=C(C)N=C(C)N1C1=CC(C(F)F)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H21F5N6O4
null
null
1-(2-{[2-(difluoromethyl)-4-(5-methoxy-2,4-dimethyl-1H-imidazol-1-yl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H16O4S2/c1-3-9-5-6(10-4-2)12-8(14)7(13)11-5/h5-8,13-14H,3-4H2,1-2H3
AXWYZHMUWKRDAB-UHFFFAOYSA-N
CCOC1C(OC(C(O1)S)S)OCC
C8H16O4S2
CCOC1C(OC(C(O1)S)S)OCC
5,6-diethoxy-1,4-dioxane-2,3-dithiol
5,6-diethoxy-1,4-dioxane-2,3-dithiol
null
{"de":1,"fr":1,"gb":1}
null
InChI=1S/C21H17F3N6O2S/c1-3-33(31,32)20-17(12-30(29-20)18-6-4-5-13(2)28-18)19-26-9-15(10-27-19)14-7-16(11-25-8-14)21(22,23)24/h4-12H,3H2,1-2H3
AXWZJVXOYLRGAC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=NN(C=C1C1=NC=C(C=N1)C1=CN=CC(=C1)C(F)(F)F)C1=CC=CC(C)=N1
C21H17F3N6O2S
null
null
2-[3-(ethanesulfonyl)-1-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-5-[5-(trifluoromethyl)pyridin-3-yl]pyrimidine
null
null
null
InChI=1S/C26H27N9O4/c1-32(22(36)14-33-8-3-4-9-33)17-12-28-26(29-13-17)34-10-7-18-20(15-38-2)30-35(23(18)25(34)37)16-5-6-21-19(11-16)24(27)31-39-21/h5-7,10-13H,3-4,8-9,14-15H2,1-2H3,(H2,27,31)
AXXAYCVMBRHGHB-UHFFFAOYSA-N
COCC1=NN(C2=C1C=CN(C2=O)C1=NC=C(C=N1)N(C)C(=O)CN1CCCC1)C1=CC=C2ON=C(N)C2=C1
C26H27N9O4
COCC1=NN(C2=C1C=CN(C2=O)C1=NC=C(C=N1)N(C)C(=O)CN1CCCC1)C1=CC=C2ON=C(N)C2=C1
null
N-{2-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(methoxymethyl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyrimidin-5-yl}-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C21H16ClN3O2/c1-27-21(26)17-11-19(15-5-3-2-4-6-15)24-20-18(17)12-23-25(20)13-14-7-9-16(22)10-8-14/h2-12H,13H2,1H3
AXXBRNHDZGUTRF-UHFFFAOYSA-N
COC(=O)C1=C2C=NN(CC3=CC=C(Cl)C=C3)C2=NC(=C1)C1=CC=CC=C1
C21H16ClN3O2
null
null
methyl 1-[(4-chlorophenyl)methyl]-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
null
null
null
InChI=1S/C22H21N3O7S/c1-25-17(26)11-22(19(27)23-21(29)24-20(22)28)12-18(25)33(30,31)14-9-7-13(8-10-14)15-5-3-4-6-16(15)32-2/h3-10,18H,11-12H2,1-2H3,(H2,23,24,27,28,29)
AXXCWWHPHWDZHL-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=CC=C(C=C1)[S](=O)(=O)C1CC2(CC(=O)N1C)C(=O)NC(=O)NC2=O
C22H21N3O7S
COC1=C(C=CC=C1)C1=CC=C(C=C1)S(=O)(=O)C1CC2(CC(=O)N1C)C(=O)NC(=O)NC2=O
null
10-({2'-methoxy-[1,1'-biphenyl]-4-yl}sulfonyl)-9-methyl-2,4,9-triazaspiro[5.5]undecane-1,3,5,8-tetrone
null
null
null
InChI=1S/C19H18N4O2/c20-12-16-9-5-11-23(16)19(25)17(14-6-2-1-3-7-14)22-18(24)15-8-4-10-21-13-15/h1-4,6-8,10,13,16-17H,5,9,11H2,(H,22,24)/t16-,17-/m0/s1
AXXMEUQZQTZKBO-IRXDYDNUSA-N
O=C(N[C@H](C(=O)N1CCC[C@H]1C#N)C1=CC=CC=C1)C1=CN=CC=C1
C19H18N4O2
null
null
N-[(1S)-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxo-1-phenylethyl]pyridine-3-carboxamide
null
null
null
InChI=1S/C22H20F7N3O4S/c1-3-34-20(10-17(32-36-20)14-6-15(23)9-16(7-14)35-22(27,28)29)19(37)31-12(2)13-4-5-30-18(8-13)33-11-21(24,25)26/h4-9,12H,3,10-11H2,1-2H3,(H,31,37)
AXXOOORDIMRKQF-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(OC(F)(F)F)=CC(F)=C1)C(=S)NC(C)C1=CC=NC(OCC(F)(F)F)=C1
C22H20F7N3O4S
null
null
5-ethoxy-3-[3-fluoro-5-(trifluoromethoxy)phenyl]-N-{1-[2-(2,2,2-trifluoroethoxy)pyridin-4-yl]ethyl}-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C25H25F2N5O4S/c1-3-32(37(35,36)18-7-5-4-6-8-18)16-25(23(33)30-21-10-9-17(26)13-20(21)27)19(15-31(2)24(25)34)22-14-28-11-12-29-22/h4-14,19H,3,15-16H2,1-2H3,(H,30,33)
AXXPPOMQFMXZKY-UHFFFAOYSA-N
CCN(CC1(C(CN(C)C1=O)C1=NC=CN=C1)C(=O)NC1=C(F)C=C(F)C=C1)[S](=O)(=O)C1=CC=CC=C1
C25H25F2N5O4S
null
null
N-(2,4-difluorophenyl)-3-[(N-ethylbenzenesulfonamido)methyl]-1-methyl-2-oxo-4-(pyrazin-2-yl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C34H47BF2N2O9/c1-24-21-25(2)38-33(24)32(34-26(3)30(23-40)27(4)39(34)35(38,36)37)29-8-7-28(47-19-17-45-15-13-43-11-9-41-5)22-31(29)48-20-18-46-16-14-44-12-10-42-6/h7-8,21-23H,9-20H2,1-6H3
AXYBIHBKGCYXCM-UHFFFAOYSA-N
COCCOCCOCCOC1=CC(OCCOCCOCCOC)=C(C=C1)C1=C2C(C)=CC(C)=[N]2[B+3]([F-])([F-])[N-]2C(C)=C(C=O)C(C)=C12
C34H47BF2N2O9
null
null
null
null
null
null
InChI=1S/C30H34FN7O2S/c1-20(39)16-37-14-12-24(28(40)38-13-4-5-22(17-38)15-21-8-10-23(31)11-9-21)26(18-37)34-29(33-19-32)36-30-35-25-6-2-3-7-27(25)41-30/h2-3,6-11,22,24,26H,4-5,12-18H2,1H3,(H2,33,34,35,36)
AXYCHEJFCZLFNW-UHFFFAOYSA-N
CC(=O)CN1CCC(C(C1)N=C(NC#N)NC1=NC2=CC=CC=C2S1)C(=O)N1CCCC(CC2=CC=C(F)C=C2)C1
C30H34FN7O2S
null
null
N'-(1,3-benzothiazol-2-yl)-N-cyano-N''-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(2-oxopropyl)piperidin-3-yl)guanidine
null
null
null
InChI=1S/C13H15ClO3/c1-3-11(13(16)17-4-2)12(15)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
AXYDDBJTLCKGJL-UHFFFAOYSA-N
CCC(C(=O)C1=CC=C(C=C1)Cl)C(=O)OCC
C13H15ClO3
CCC(C(=O)C1=CC=C(C=C1)Cl)C(=O)OCC
ethyl 2-(4-chlorobenzoyl)butanoate
ethyl 2-(4-chlorobenzoyl)butanoate
null
null
null
InChI=1S/C33H38ClN7O3/c1-3-30(42)41-16-15-40(20-24(41)10-13-35)32-26-11-14-39(29-9-5-7-23-6-4-8-27(34)31(23)29)21-28(26)36-33(37-32)44-19-17-38(2)25-12-18-43-22-25/h3-9,24-25H,1,10-12,14-22H2,2H3/t24-,25?/m0/s1
AXYFJGYPXXLJFO-SKCDSABHSA-N
CN(CCOC1=NC2=C(CCN(C2)C3=CC=CC4=C3C(=CC=C4)Cl)C(=N1)N5CCN([C@H](C5)CC#N)C(=O)C=C)C6CCOC6
C33H38ClN7O3
CN(CCOC1=NC2=C(CCN(C2)C3=CC=CC4=C3C(=CC=C4)Cl)C(=N1)N5CCN(C(C5)CC#N)C(=O)C=C)C6CCOC6
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[methyl(oxolan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{2-[methyl(oxolan-3-yl)amino]ethoxy}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(prop-2-enoyl)piperazin-2-yl]acetonitrile
null
null
null
InChI=1S/C96H137N23O33/c1-6-46(2)75(115-79(135)57(98)38-51-19-25-54(124)26-20-51)91(147)118-78(49(5)123)94(150)119-37-13-18-69(119)90(146)114-68(45-120)89(145)117-77(48(4)122)93(149)112-66(43-73(131)132)87(143)110-64(41-53-23-29-56(126)30-24-53)88(144)116-76(47(3)121)92(148)107-61(32-34-72(129)130)83(139)109-63(40-52-2...
AXYLYDFYHWSJPX-WNKODVKQSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C...
C96H137N23O33
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]-3-carboxypropanam...
null
null
null
InChI=1S/C15H15NO/c1-2-17-15(13-9-5-3-6-10-13)16-14-11-7-4-8-12-14/h3-12H,2H2,1H3/b16-15-
AXYNBRIVOBRYJY-NXVVXOECSA-N
CCO\C(=N/C1=CC=CC=C1)C1=CC=CC=C1
C15H15NO
CCOC(=NC1=CC=CC=C1)C1=CC=CC=C1
null
(Z)-(ethyl N-phenylbenzenecarboximidate)
{"alternativeParents":["CHEMONTID:0003633","CHEMONTID:0002285","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic ben...
null
null
InChI=1S/C13H11BrN2O/c14-12-4-2-1-3-11(12)13(17)16-10-7-5-9(15)6-8-10/h1-8H,15H2,(H,16,17)
AXYRMIUIAXJTSG-UHFFFAOYSA-N
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)N)Br
C13H11BrN2O
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)N)Br
N-(4-aminophenyl)-2-bromobenzamide
N-(4-aminophenyl)-2-bromobenzamide
{"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":2,"de":2,"jp":7,"us":2}
null
InChI=1S/C27H29BrN6O2/c1-7-13-33-22(9-3)25(28)26(29-33)20-14-18(5)24(15-17(20)4)36-16-21-19(8-2)11-10-12-23(21)34-27(35)32(6)30-31-34/h2,10-12,14-15H,7,9,13,16H2,1,3-6H3
AXYVDQCXBQPWPQ-UHFFFAOYSA-N
CCCN1N=C(C(Br)=C1CC)C1=CC(C)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1C
C27H29BrN6O2
null
null
1-(2-{[4-(4-bromo-5-ethyl-1-propyl-1H-pyrazol-3-yl)-2,5-dimethylphenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C53H77N9O11/c1-10-30(7)43-52(72)61-24-12-14-39(61)48(68)54-32(9)45(65)57-41(28(3)4)50(70)59-44(31(8)11-2)53(73)62-25-13-15-40(62)49(69)56-37(26-33-16-20-35(63)21-17-33)46(66)55-38(27-34-18-22-36(64)23-19-34)47(67)58-42(29(5)6)51(71)60-43/h16-23,28-32,37-44,63-64H,10-15,24-27H2,1-9H3,(H,54,68)(H,55,66)(H,56,69)...
AXYWUYLSRAOXQF-CEGFXADCSA-N
CC[C@H](C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C1=O)C(C)C)[C@@H](C)CC)C(C)C
C53H77N9O11
CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)C)C(C)CC)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
null
(3S,6S,9S,12S,18S,21S,24S,27S,30S)-3,18-bis[(2S)-butan-2-yl]-5,8,11,20,23,26,29-heptahydroxy-24,27-bis[(4-hydroxyphenyl)methyl]-9-methyl-6,21-bis(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriaconta-4,7,10,19,22,25,28-heptaene-2,17-dione
{"alternativeparents":["CHEMONTID:0001995","CHEMONTID:0000064","CHEMONTID:0000060","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0000218","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONT...
null
null
InChI=1S/C24H24F3N5O3S/c1-5-7-20-21(28-23(34-4)36-20)15-10-13(2)19(11-17(15)25)35-12-16-14(22(26)27)8-6-9-18(16)32-24(33)31(3)29-30-32/h6,8-11,22H,5,7,12H2,1-4H3
AXYYLQRAVDRODK-UHFFFAOYSA-N
CCCC1=C(N=C(OC)S1)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1F
C24H24F3N5O3S
null
null
1-[3-(difluoromethyl)-2-{[5-fluoro-4-(2-methoxy-5-propyl-1,3-thiazol-4-yl)-2-methylphenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H16Cl2FN3O3/c1-12-5-8-18(17(27)9-12)30-20(14-3-2-4-15(25)10-14)23(26)29-19(24(30)32)21(31)16-11-28-33-22(16)13-6-7-13/h2-5,8-11,13H,6-7H2,1H3
AXZGZBLJQHVRIH-UHFFFAOYSA-N
CC1=CC(F)=C(C=C1)N1C(=O)C(=NC(Cl)=C1C1=CC(Cl)=CC=C1)C(=O)C1=C(ON=C1)C1CC1
C24H16Cl2FN3O3
null
null
5-chloro-6-(3-chlorophenyl)-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-1-(2-fluoro-4-methylphenyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C14H19N5O2/c1-4-11-9-7-8-10-12(11)18-14(21)19(16-15-18)13(20)17(5-2)6-3/h7-10H,4-6H2,1-3H3
AXZHHMGQNQZENL-UHFFFAOYSA-N
CCC1=CC=CC=C1N2C(=O)N(N=N2)C(=O)N(CC)CC
C14H19N5O2
CCC1=CC=CC=C1N2C(=O)N(N=N2)C(=O)N(CC)CC
N,N-diethyl-4-(2-ethylphenyl)-5-oxotetrazole-1-carboxamide
N,N-diethyl-4-(2-ethylphenyl)-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazole-1-carboxamide
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000306","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"ep":4,"jp":2,"us":1,"wo":1}
null
InChI=1S/C13H6ClFIN5O/c14-12-11(17-3-4-18-12)10-8(1-2-9(15)21-10)22-13-19-5-7(16)6-20-13/h1-6H
AXZJPFLBMGQEJT-UHFFFAOYSA-N
FC1=NC(=C(OC2=NC=C(I)C=N2)C=C1)C1=NC=CN=C1Cl
C13H6ClFIN5O
null
null
2-chloro-3-{6-fluoro-3-[(5-iodopyrimidin-2-yl)oxy]pyridin-2-yl}pyrazine
null
null
null
InChI=1S/C20H36O15S/c1-2-36-20-16(30)13(27)17(7(4-22)34-20)35-19-15(29)12(26)10(24)8(33-19)5-31-18-14(28)11(25)9(23)6(3-21)32-18/h6-30H,2-5H2,1H3/t6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+/m1/s1
AXZKBMKWUWGPDY-UVKLIFPMSA-N
CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
C20H36O15S
CCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-ethylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-(ethylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
{"alternativeParents":["CHEMONTID:0002205","CHEMONTID:0002207","CHEMONTID:0002012","CHEMONTID:0002131","CHEMONTID:0001661","CHEMONTID:0003260","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000198","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C12H19N/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h10-12H,1-7,9H2/t10-,11+,12-/m0/s1
AXZKOLRTYHRIDQ-XMXUMIDESA-N
[H][C@]12CCCC[C@@]1([H])C[C@H](CC#N)CC2
C12H19N
null
null
2-[(2R,4aR,8aS)-decahydronaphthalen-2-yl]acetonitrile
null
null
null
InChI=1S/C12H9ClF3NO2/c13-6-1-2-10(18)8(3-6)11-5-7(17-19-11)4-9(14)12(15)16/h1-3,5,9,12,18H,4H2
AXZMFXCUBFKTFT-UHFFFAOYSA-N
OC1=C(C=C(Cl)C=C1)C1=CC(CC(F)C(F)F)=NO1
C12H9ClF3NO2
null
null
4-chloro-2-[3-(2,3,3-trifluoropropyl)-1,2-oxazol-5-yl]phenol
null
null
null
InChI=1S/C47H58N10O9S2/c1-47(2)40(42(50)62)56-45(65)34(23-28-13-5-3-6-14-28)54-43(63)35(24-30-26-51-32-18-10-9-17-31(30)32)55-44(64)36(25-39(60)61)52-37(58)27-57(38(59)20-22-67-68-47)46(66)33(19-11-12-21-48)53-41(49)29-15-7-4-8-16-29/h3-10,13-18,26,33-36,40,51H,11-12,19-25,27,48H2,1-2H3,(H2,49,53)(H2,50,62)(H,52,58)(H,...
AXZOYAWGHBOFDE-HSAKEMIZSA-N
CC1(C)SSCCC(=O)N(CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]1C(N)=O)C(=O)[C@H](CCCCN)NC(=N)C1=CC=CC=C1
C47H58N10O9S2
null
null
2-[(4R,7S,10S,13S)-17-[(2S)-6-amino-2-(phenylmethanimidamido)hexanoyl]-7-benzyl-4-carbamoyl-10-[(1H-indol-3-yl)methyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-13-yl]acetic acid
null
null
null
InChI=1S/C22H19F6N7O3/c1-11-18(30-34(9-16(24)25)19(11)22(26,27)28)12-7-8-17(29-20(12)37-3)38-10-13-14(23)5-4-6-15(13)35-21(36)33(2)31-32-35/h4-8,16H,9-10H2,1-3H3
AXZQVFKYNJHYHD-UHFFFAOYSA-N
COC1=C(C=CC(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)=N1)C1=NN(CC(F)F)C(=C1C)C(F)(F)F
C22H19F6N7O3
null
null
1-{2-[({5-[1-(2,2-difluoroethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-6-methoxypyridin-2-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H11BrO/c1-8-3-5-12-11-6-4-10(15)7-13(11)16-14(12)9(8)2/h3-7H,1-2H3
AXZSPMUOLNFFIQ-UHFFFAOYSA-N
CC1=CC=C2C(OC3=CC(Br)=CC=C23)=C1C
C14H11BrO
null
null
11-bromo-5,6-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C25H37NO8/c1-15(27)26-18-20(34-23(30)25(5,6)7)19(28)17(14-32-22(29)24(2,3)4)33-21(18)31-13-16-11-9-8-10-12-16/h8-12,17-21,28H,13-14H2,1-7H3,(H,26,27)/t17-,18-,19+,20-,21-/m1/s1
AXZVOAQLBDIYHS-YMQHIKHWSA-N
CC(=O)N[C@H]1[C@H](OCC2=CC=CC=C2)O[C@H](COC(=O)C(C)(C)C)[C@H](O)[C@@H]1OC(=O)C(C)(C)C
C25H37NO8
CC(=O)NC1C(OCC2=CC=CC=C2)OC(COC(=O)C(C)(C)C)C(O)C1OC(=O)C(C)(C)C
null
[(2R,3R,4R,5R,6R)-6-(benzyloxy)-4-[(2,2-dimethylpropanoyl)oxy]-5-acetamido-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C26H35N5S/c1-25(2)15-20(16-26(3,4)30-25)28-24-27-14-13-21(29-24)23-12-11-22(32-23)19-9-7-18(8-10-19)17-31(5)6/h7-14,20,30H,15-17H2,1-6H3,(H,27,28,29)
AXZVPJQGNMIKTB-UHFFFAOYSA-N
CC1(CC(CC(N1)(C)C)NC2=NC=CC(=N2)C3=CC=C(S3)C4=CC=C(C=C4)CN(C)C)C
C26H35N5S
CC1(CC(CC(N1)(C)C)NC2=NC=CC(=N2)C3=CC=C(S3)C4=CC=C(C=C4)CN(C)C)C
4-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
4-(5-{4-[(dimethylamino)methyl]phenyl}thiophen-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
{"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001262","CHEMONTID:0003481","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000185","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"cn":1,"ep":2,"jp":1,"us":1,"wo":2}
null
InChI=1S/C17H19Cl2N3O/c1-11(2)22(4)10-21-15-9-20-17(16(19)12(15)3)23-14-7-5-6-13(18)8-14/h5-11H,1-4H3
AXZVRRGUCDIAGB-UHFFFAOYSA-N
CC(C)N(C)C=NC1=C(C)C(Cl)=C(OC2=CC(Cl)=CC=C2)N=C1
C17H19Cl2N3O
null
null
N'-[5-chloro-6-(3-chlorophenoxy)-4-methylpyridin-3-yl]-N-methyl-N-(propan-2-yl)methanimidamide
null
null
null
InChI=1S/C16H14ClF3N4/c1-10-6-14(21-9-16(18,19)20)24-15(22-10)8-13(23-24)7-11-2-4-12(17)5-3-11/h2-6,8,21H,7,9H2,1H3
AXZXIGXJCBQZDW-UHFFFAOYSA-N
CC1=NC2=CC(CC3=CC=C(Cl)C=C3)=NN2C(NCC(F)(F)F)=C1
C16H14ClF3N4
CC1=NC2=CC(=NN2C(=C1)NCC(F)(F)F)CC3=CC=C(C=C3)Cl
2-[(4-chlorophenyl)methyl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
2-[(4-chlorophenyl)methyl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
null
null
null
InChI=1S/C54H35N3O/c1-3-16-39(17-4-1)55(40-18-5-2-6-19-40)41-27-29-42(30-28-41)56-47-22-9-7-20-44(47)46-35-37(26-32-49(46)56)36-14-13-15-38(34-36)43-31-33-52-54-53(43)45-21-8-10-23-48(45)57(54)50-24-11-12-25-51(50)58-52/h1-35H
AXZXSCUSYQJIRJ-UHFFFAOYSA-N
O1C2=C3N(C4=CC=CC=C4C3=C(C=C2)C2=CC(=CC=C2)C2=CC=C3N(C4=CC=CC=C4C3=C2)C2=CC=C(C=C2)N(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12
C54H35N3O
null
null
4-[3-(3-{13-oxa-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-9-yl}phenyl)-9H-carbazol-9-yl]-N,N-diphenylaniline
null
null
null
InChI=1S/C23H32N6O2/c1-3-29-22-19(15-25-29)21(26-17-7-5-4-6-8-17)18(14-24-22)20-13-23(31-27-20)9-11-28(12-10-23)16(2)30/h14-15,17H,3-13H2,1-2H3,(H,24,26)
AXZYIQDVDKWBGB-UHFFFAOYSA-N
CCN1N=CC2=C(NC3CCCCC3)C(=CN=C12)C1=NOC2(C1)CCN(CC2)C(C)=O
C23H32N6O2
CCN1C2=NC=C(C(=C2C=N1)NC3CCCCC3)C4=NOC5(C4)CCN(CC5)C(=O)C
1-[3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
1-{3-[4-(cyclohexylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl}ethan-1-one
{"alternativeParents":["CHEMONTID:0000304","CHEMONTID:0000335","CHEMONTID:0000283","CHEMONTID:0002458","CHEMONTID:0002674","CHEMONTID:0003922","CHEMONTID:0001664","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002211","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":2,"ep":1,"us":1}
null
InChI=1S/C37H44N2O4/c1-6-9-20-38(30-12-10-11-26(8-3)22-30)36(42)37(4,5)39-24-31(29-18-17-27-19-21-43-32(27)23-29)33(35(40)41)34(39)28-15-13-25(7-2)14-16-28/h10-19,21-23,31,33-34H,6-9,20,24H2,1-5H3,(H,40,41)/t31-,33-,34+/m1/s1
AYAAIVNZLAMEAE-VSACWKETSA-N
CCCCN(C(=O)C(C)(C)N1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)C=C1)C(O)=O)C1=CC=C2C=COC2=C1)C1=CC(CC)=CC=C1
C37H44N2O4
null
null
(2R,3R,4S)-4-(1-benzofuran-6-yl)-1-{1-[butyl(3-ethylphenyl)carbamoyl]-1-methylethyl}-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C28H36N4O4/c1-25(2)17-29-19-28(36-6,22-15-11-8-12-16-22)24(34)32-26(3,4)18-30-20-27(35-5,23(33)31-25)21-13-9-7-10-14-21/h7-16,19-20H,17-18H2,1-6H3,(H,31,33)(H,32,34)/b29-19+,30-20+/t27-,28+
AYAFJQICVFZZRV-DUERETCSSA-N
CO[C@@]1(\C=N\CC(C)(C)NC(=O)[C@@](OC)(\C=N\CC(C)(C)NC1=O)C1=CC=CC=C1)C1=CC=CC=C1
C28H36N4O4
COC1(C=NCC(C)(C)NC(=O)C(OC)(C=NCC(C)(C)NC1=O)C1=CC=CC=C1)C1=CC=CC=C1
null
(1E,6R,7E,13S)-6,13-dimethoxy-3,3,10,10-tetramethyl-6,13-diphenyl-1,4,8,11-tetraazacyclotetradeca-1(14),7-diene-5,12-dione
null
null
null
InChI=1S/C15H12FNO2S2/c1-8-14(13-11(18)6-20-7-12(13)19)17-15(21-8)9-2-4-10(16)5-3-9/h2-5,18H,6-7H2,1H3
AYAGSLBZABLUDK-UHFFFAOYSA-N
CC1=C(N=C(S1)C1=CC=C(F)C=C1)C1=C(O)CSCC1=O
C15H12FNO2S2
null
null
4-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C17H10BrClN6S/c18-13-4-1-5-15(26-17-21-8-12(19)9-22-17)16(13)25-10-14(23-24-25)11-3-2-6-20-7-11/h1-10H
AYAHMUDXBKXLAP-UHFFFAOYSA-N
ClC1=CN=C(SC2=C(N3C=C(N=N3)C3=CN=CC=C3)C(Br)=CC=C2)N=C1
C17H10BrClN6S
null
null
2-({3-bromo-2-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]phenyl}sulfanyl)-5-chloropyrimidine
null
null
null
InChI=1S/C38H10N10S2/c39-11-19-1-20(12-40)4-25(3-19)33-29-7-24-10-32-36(50-38(48-32)28(17-45)18-46)34(26-5-21(13-41)2-22(6-26)14-42)30(24)8-23(29)9-31-35(33)49-37(47-31)27(15-43)16-44/h1-10H
AYAHOGARWZGATG-UHFFFAOYSA-N
N#CC(C#N)=C1SC2=C(C3=CC(=CC(=C3)C#N)C#N)C3=CC4=CC5=NC(SC5=C(C5=CC(=CC(=C5)C#N)C#N)C4=CC3=CC2=N1)=C(C#N)C#N
C38H10N10S2
null
null
5-[7,17-bis(dicyanomethylidene)-14-(3,5-dicyanophenyl)-6,16-dithia-8,18-diazapentacyclo[11.7.0.0³,¹¹.0⁵,⁹.0¹⁵,¹⁹]icosa-1(20),2,4,8,10,12,14,18-octaen-4-yl]benzene-1,3-dicarbonitrile
null
null
null
InChI=1S/C53H91N13O13/c1-13-28(7)39(54)48(74)66-42(33(12)68)51(77)64-40(29(8)14-2)49(75)59-31(10)44(70)61-36(23-26(3)4)46(72)63-38(25-34-19-16-15-17-20-34)45(71)58-30(9)43(69)62-37(24-27(5)6)47(73)65-41(32(11)67)50(76)60-35(52(78)79)21-18-22-57-53(55)56/h15-17,19-20,26-33,35-42,67-68H,13-14,18,21-25,54H2,1-12H3,(H,58,7...
AYAIFVVMBGRKPH-GEGOZUGLSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C53H91N13O13
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxybutanamido]-3-methylpentanamido]propanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-4-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C23H27N3O2S/c1-16(15-27)24-22-26-23(12-13-29-22)11-5-6-17-9-10-18(14-20(17)23)21(28)25-19-7-3-2-4-8-19/h2-4,7-10,14,16,27H,5-6,11-13,15H2,1H3,(H,24,26)(H,25,28)
AYAJDAJVNXFLBL-UHFFFAOYSA-N
CC(CO)NC1=NC2(CCCC3=CC=C(C=C23)C(=O)NC2=CC=CC=C2)CCS1
C23H27N3O2S
null
null
2'-[(1-hydroxypropan-2-yl)amino]-N-phenyl-3,4,5',6'-tetrahydro-2H-spiro[naphthalene-1,4'-[1,3]thiazine]-7-carboxamide
null
null
null
InChI=1S/C28H35N9O/c1-36-26(33-34-35-36)21-6-4-7-22(18-21)31-27(38)32-28(11-2-3-12-28)13-15-37-14-5-8-23(37)16-20-9-10-24-25(17-20)30-19-29-24/h4,6-7,9-10,17-19,23H,2-3,5,8,11-16H2,1H3,(H,29,30)(H2,31,32,38)
AYAPALQPTFFKAF-UHFFFAOYSA-N
CN1N=NN=C1C1=CC=CC(NC(=O)NC2(CCN3CCCC3CC3=CC=C4N=CNC4=C3)CCCC2)=C1
C28H35N9O
null
null
3-[1-(2-{2-[(1H-1,3-benzodiazol-6-yl)methyl]pyrrolidin-1-yl}ethyl)cyclopentyl]-1-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]urea
null
null
null
InChI=1S/C24H42N6O6S6/c1-4-28(10-7-19(31)32)22(37)40-16-25-13-26(17-41-23(38)29(5-2)11-8-20(33)34)15-27(14-25)18-42-24(39)30(6-3)12-9-21(35)36/h4-18H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)
AYAPOJMKLXHWSM-UHFFFAOYSA-N
CCN(CCC(O)=O)C(=S)SCN1CN(CSC(=S)N(CC)CCC(O)=O)CN(CSC(=S)N(CC)CCC(O)=O)C1
C24H42N6O6S6
null
null
3-{[({[3,5-bis({[(2-carboxyethyl)(ethyl)carbamothioyl]sulfanyl}methyl)-1,3,5-triazinan-1-yl]methyl}sulfanyl)methanethioyl](ethyl)amino}propanoic acid
null
null
null
InChI=1S/C19H14N2O2/c22-20(23)13-14-9-11-15(12-10-14)21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-12H,13H2
AYAQYZKTBCAJQG-UHFFFAOYSA-N
O=[N](=O)CC1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C19H14N2O2
O=N(=O)CC1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12
null
9-[4-(nitromethyl)phenyl]-9H-carbazole
null
null
null
InChI=1S/C19H12F2IN7O3S/c1-28-19(30)29(27-26-28)14-3-2-4-15(32-17(20)21)12(14)8-31-18-25-13(9-33-18)10-5-11(7-23)24-16(22)6-10/h2-6,9,17H,8H2,1H3
AYARYISNFDRSHE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC(I)=NC(=C2)C#N)C(OC(F)F)=CC=C1
C19H12F2IN7O3S
null
null
4-(2-{[2-(difluoromethoxy)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-6-iodopyridine-2-carbonitrile
null
null
null
InChI=1S/C43H47NOSi.2Cl.Zr/c1-30-28-37-33(32-22-24-40-38(29-32)35-18-11-12-21-39(35)44(40)5)19-15-20-36(37)42(30)46(6,27-14-8-7-13-26-45-43(2,3)4)41-25-23-31-16-9-10-17-34(31)41;;;/h9-12,15-25,28-29H,7-8,13-14,26-27H2,1-6H3;;;/q-2;2*-1;+4
AYATZZCRUJDWKL-UHFFFAOYSA-N
C(C[Si]1([C-]23[C]4(C)=[CH]5[Zr+4]2424678([CH]9=[CH]2[C-]14[C]61=CC=CC=[C]791)([C]31=CC=CC(C2=CC=C3N(C4=CC=CC=C4C3=C2)C)=[C]581)([Cl-])[Cl-])C)CCCCOC(C)(C)C |c:10,19,29,39,41,45,t:32,34,37,(4.94,13.68,;5.65,13.27,;5.65,12.45,;7.63,5.57,;11.56,8.93,;11.2,8.61,;16.36,6.93,;10.73,12.52,;16.36,18.06,;11.56,16.06,;7.63,19.4...
C43H47Cl2NOSiZr
C(C[Si]1([C-]23[C]4(C)=[CH]5[Zr+4]2424678([CH]9=[CH]2[C-]14[C]61=CC=CC=[C]791)([C]31=CC=CC(C2=CC=C3N(C4=CC=CC=C4C3=C2)C)=[C]581)([Cl-])[Cl-])C)CCCCOC(C)(C)C
null
null
null
null
null
InChI=1S/C20H22O2S2/c1-5-14-8-12(2)16(15-6-7-24-11-15)9-17(14)19-18(21)10-22-13(3)20(19)23-4/h6-9,11,13H,5,10H2,1-4H3
AYAUEHDSROZINI-UHFFFAOYSA-N
CCC1=C(C=C(C2=CSC=C2)C(C)=C1)C1=C(SC)C(C)OCC1=O
C20H22O2S2
null
null
4-[2-ethyl-4-methyl-5-(thiophen-3-yl)phenyl]-6-methyl-5-(methylsulfanyl)-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C19H17ClN2O5S/c1-6-12-9-26-14-8-11(3)10(2)7-13(14)15(12)16-17(27-28(5,24)25)18(20)21-22(4)19(16)23/h1,7-8H,9H2,2-5H3
AYAVCCVDALNWNX-UHFFFAOYSA-N
CN1N=C(Cl)C(O[S](C)(=O)=O)=C(C1=O)C1=C(COC2=CC(C)=C(C)C=C12)C#C
C19H17ClN2O5S
null
null
3-chloro-5-(3-ethynyl-6,7-dimethyl-2H-chromen-4-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C18H23BrF5NO4S/c1-14(2,3)29-13(26)17(19,15(4,5)12-8-6-7-10-25-12)30(27,28)11-9-16(20,21)18(22,23)24/h6-8,10H,9,11H2,1-5H3
AYAVJKAVXNSWSL-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(Br)(C(C)(C)C1=CC=CC=N1)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C18H23BrF5NO4S
null
null
tert-butyl 2-bromo-3-methyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)-3-(pyridin-2-yl)butanoate
null
null
null
InChI=1S/C10H14N4.C2HF3O2/c1-2-14(6-5-11)10-4-3-9(7-12)8-13-10;3-2(4,5)1(6)7/h3-4,8H,2,5-6,11H2,1H3;(H,6,7)
AYAVWXCQRBMJOT-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CCN(CCN)C1=CC=C(C=N1)C#N
C12H15F3N4O2
null
null
6-[(2-aminoethyl)(ethyl)amino]pyridine-3-carbonitrile; trifluoroacetic acid
null
null
null
InChI=1S/C21H19Br2FN2O2/c1-21(4-5-21)12-28-20(27)8-16(14-6-15(22)11-26-10-14)17(9-25)13-2-3-18(23)19(24)7-13/h2-3,6-7,10-11,16-17H,4-5,8,12H2,1H3/t16-,17+/m0/s1
AYAYRMZGQQEZQU-DLBZAZTESA-N
CC1(COC(=O)C[C@H]([C@H](C#N)C2=CC(F)=C(Br)C=C2)C2=CN=CC(Br)=C2)CC1
C21H19Br2FN2O2
null
null
(1-methylcyclopropyl)methyl (3R,4S)-4-(4-bromo-3-fluorophenyl)-3-(5-bromopyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C22H28Cl3N3O/c1-13-6-7-15(10-13)19-20(22(25)28-27-21(19)24)18-14(2)11-16(12-17(18)23)29-9-5-4-8-26-3/h11-13,15,26H,4-10H2,1-3H3
AYBAHHDZLNHQPM-UHFFFAOYSA-N
CNCCCCOC1=CC(C)=C(C(Cl)=C1)C1=C(Cl)N=NC(Cl)=C1C1CCC(C)C1
C22H28Cl3N3O
null
null
(4-{3-chloro-4-[3,6-dichloro-5-(3-methylcyclopentyl)pyridazin-4-yl]-5-methylphenoxy}butyl)(methyl)amine
null
null
null
InChI=1S/C25H26N2O6S/c1-4-7-34(32,33)13-27-24(18-9-14(2)8-15(3)10-18)26-12-19(25(27)31)23(30)20-21(28)16-5-6-17(11-16)22(20)29/h5-6,8-10,12,16-17,28H,4,7,11,13H2,1-3H3
AYBAOKNQIZWJQV-UHFFFAOYSA-N
CCC[S](=O)(=O)CN1C(=O)C(=CN=C1C1=CC(C)=CC(C)=C1)C(=O)C1=C(O)C2CC(C=C2)C1=O
C25H26N2O6S
null
null
2-(3,5-dimethylphenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3-[(propane-1-sulfonyl)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C75H117N23O27/c1-5-37(4)58(78)71(123)96-59(36(2)3)73(125)98-30-12-18-50(98)72(124)97-29-11-17-49(97)70(122)91-44(22-26-55(106)107)65(117)94-47(33-56(108)109)68(120)90-43(21-25-54(104)105)63(115)86-39(15-9-27-83-74(79)80)61(113)89-42(19-23-51(76)100)64(116)93-46(32-52(77)101)67(119)87-40(16-10-28-84-75(81)82)62...
AYBAPSCGBACQPU-GFVLXBJNSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(O)=O
C75H117N23O27
null
null
(4S)-4-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}-2-phenylet...
null
null
null
InChI=1S/C7H9NO3S/c1-4(9)12-3-5-2-8-7(11)6(5)10/h10H,2-3H2,1H3,(H,8,11)
AYBBHOTULAPGRD-UHFFFAOYSA-N
CC(=O)SCC1=C(O)C(=O)NC1
C7H9NO3S
CC(=O)SCC1=C(C(=O)NC1)O
S-[(4-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)methyl] ethanethioate
4-[(acetylsulfanyl)methyl]-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C19H14BrClF3N3OS/c1-17(12-4-2-3-5-13(12)19(22,23)24)18(20,10-27-9-8-25-11-27)16(26-28-17)14-6-7-15(21)29-14/h2-9,11H,10H2,1H3
AYBBOXABSKLRQK-UHFFFAOYSA-N
CC1(ON=C(C2=CC=C(Cl)S2)C1(Br)CN1C=CN=C1)C1=C(C=CC=C1)C(F)(F)F
C19H14BrClF3N3OS
null
null
4-bromo-3-(5-chlorothiophen-2-yl)-4-[(1H-imidazol-1-yl)methyl]-5-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C26H30N2O4S3/c1-32-15-20-27-14-19(26(31)28(20)10-9-21-33-11-12-34-21)24(30)22-23(29)16-7-8-17(13-16)25(22)35-18-5-3-2-4-6-18/h2-6,14,16-17,21,25,29H,7-13,15H2,1H3
AYBGWAZQRLAZTH-UHFFFAOYSA-N
COCC1=NC=C(C(=O)C2=C(O)C3CCC(C3)C2SC2=CC=CC=C2)C(=O)N1CCC1SCCS1
C26H30N2O4S3
COCC1=NC=C(C(=O)C2=C(O)C3CCC(C3)C2SC2=CC=CC=C2)C(=O)N1CCC1SCCS1
null
3-[2-(1,3-dithiolan-2-yl)ethyl]-5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-2-(methoxymethyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C28H25N5O2S/c1-5-35-24(34)14-23-27-32-31-18(4)33(27)28-25(16(2)17(3)36-28)26(30-23)21-11-9-20(10-12-21)22-8-6-7-19(13-22)15-29/h6-13,23H,5,14H2,1-4H3/t23-/m0/s1
AYBIYAYRJXVDDU-QHCPKHFHSA-N
CCOC(=O)C[C@@H]1N=C(C2=C(SC(C)=C2C)N2C(C)=NN=C12)C1=CC=C(C=C1)C1=CC(=CC=C1)C#N
C28H25N5O2S
CCOC(=O)CC1N=C(C2=C(SC(C)=C2C)N2C(C)=NN=C12)C1=CC=C(C=C1)C1=CC(=CC=C1)C#N
null
ethyl 2-[(9S)-7-{3'-cyano-[1,1'-biphenyl]-4-yl}-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
{"alternativeParents":["CHEMONTID:0002313","CHEMONTID:0001530","CHEMONTID:0001336","CHEMONTID:0000099","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0001673","CHEMONTID:0001238","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000360...
{"ep":1,"us":1}
null
InChI=1S/C36H19N5/c37-20-23-5-9-25(10-6-23)27-13-15-34-30(17-27)31-18-28(26-11-7-24(21-38)8-12-26)14-16-35(31)41(34)36-19-29-3-1-2-4-32(29)40-33(36)22-39/h1-19H
AYBKVKWINXOZLV-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=CC=C(C=C1)C#N)C1=CC2=C(C=CC=C2)N=C1C#N
C36H19N5
N#CC1=CC=C(C=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=CC=C(C=C1)C#N)C1=CC2=C(C=CC=C2)N=C1C#N
null
3-[3,6-bis(4-cyanophenyl)-9H-carbazol-9-yl]quinoline-2-carbonitrile
null
null
null
InChI=1S/C28H35FN6O3/c1-17(2)31-26(36)28(3)15-37-25(38-16-28)24-34-22(18-9-11-19(29)12-10-18)23(35-24)21-13-14-30-27(33-21)32-20-7-5-4-6-8-20/h9-14,17,20,25H,4-8,15-16H2,1-3H3,(H,31,36)(H,34,35)(H,30,32,33)/t25-,28+
AYBNOBFAZDQSJF-XBMBGIQASA-N
CC(C)NC(=O)[C@]1(C)CO[C@@H](OC1)C1=NC(=C(N1)C1=CC=C(F)C=C1)C1=NC(NC2CCCCC2)=NC=C1
C28H35FN6O3
CC(C)NC(=O)C1(C)COC(OC1)C1=NC(=C(N1)C1=CC=C(F)C=C1)C1=NC(NC2CCCCC2)=NC=C1
null
(2s,5s)-2-{4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl}-5-methyl-N-(propan-2-yl)-1,3-dioxane-5-carboxamide
null
null
null
InChI=1S/C28H25Cl3N2O4S/c1-17-15-32(38(35,36)21-11-7-4-8-12-21)18(2)26-27(37-16-19-9-5-3-6-10-19)25(28(34)33(17)26)24-22(30)13-20(29)14-23(24)31/h3-14,17-18,26H,15-16H2,1-2H3
AYBOBGDTWQBIEY-UHFFFAOYSA-N
CC1CN(C(C)C2N1C(=O)C(=C2OCC1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1Cl)[S](=O)(=O)C1=CC=CC=C1
C28H25Cl3N2O4S
null
null
2-(benzenesulfonyl)-8-(benzyloxy)-1,4-dimethyl-7-(2,4,6-trichlorophenyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C13H12BrN3O4/c1-7(2)17-13(21)16(9-6-4-3-5-8(9)14)11(18)10(15-17)12(19)20/h3-7H,1-2H3,(H,19,20)
AYBOPDIPDSKRQU-UHFFFAOYSA-N
CC(C)N1N=C(C(O)=O)C(=O)N(C1=O)C1=C(Br)C=CC=C1
C13H12BrN3O4
null
null
4-(2-bromophenyl)-3,5-dioxo-2-(propan-2-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxylic acid
null
null
null
InChI=1S/C28H35N3O4/c1-20(32)35-19-27(33)30(13-12-21-6-3-2-4-7-21)14-15-31-25-10-11-26(31)18-24(17-25)22-8-5-9-23(16-22)28(29)34/h2-9,16,24-26H,10-15,17-19H2,1H3,(H2,29,34)/t24-,25+,26-
AYBPHHHTCYMDMB-OOSCYNTBSA-N
[H][C@]12CC[C@]([H])(C[C@@H](C1)C1=CC(=CC=C1)C(N)=O)N2CCN(CCC1=CC=CC=C1)C(=O)COC(C)=O
C28H35N3O4
null
null
({2-[(1R,3R,5S)-3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}(2-phenylethyl)carbamoyl)methyl acetate
null
null
null
InChI=1S/C20H9F9N6OS/c21-18(22,23)14-13(31-8-37-14)15(36)32-11-4-2-1-3-10(11)9-5-6-12(30-7-9)35-17(20(27,28)29)33-16(34-35)19(24,25)26/h1-8H,(H,32,36)
AYBPIGXOSNMTJO-UHFFFAOYSA-N
FC(F)(F)C1=NN(C(=N1)C(F)(F)F)C1=CC=C(C=N1)C1=C(NC(=O)C2=C(SC=N2)C(F)(F)F)C=CC=C1
C20H9F9N6OS
null
null
N-(2-{6-[3,5-bis(trifluoromethyl)-1H-1,2,4-triazol-1-yl]pyridin-3-yl}phenyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C31H27FN2O4S/c1-19-14-20(2)31(39-25-12-4-3-5-13-25)29(30(19)36)28(35)17-26(21-8-6-10-23(32)15-21)27(18-33)22-9-7-11-24(16-22)34(37)38/h3-13,15-16,19-20,26-27H,14,17H2,1-2H3
AYCAQSHOWQTJIR-UHFFFAOYSA-N
CC1CC(C)C(SC2=CC=CC=C2)=C(C(=O)CC(C(C#N)C2=CC(=CC=C2)[N](=O)=O)C2=CC(F)=CC=C2)C1=O
C31H27FN2O4S
null
null
5-[3,5-dimethyl-6-oxo-2-(phenylsulfanyl)cyclohex-1-en-1-yl]-3-(3-fluorophenyl)-2-(3-nitrophenyl)-5-oxopentanenitrile
null
null
null
InChI=1S/C24H25ClFN5/c1-5-17(2)6-7-19-8-13-22(23(25)14-19)24(18(3)31-16-27-15-28-31)29-30(4)21-11-9-20(26)10-12-21/h8-18H,5H2,1-4H3
AYCBPFBARCQAIJ-UHFFFAOYSA-N
CCC(C)C#CC1=CC(Cl)=C(C=C1)C(=NN(C)C1=CC=C(F)C=C1)C(C)N1C=NC=N1
C24H25ClFN5
null
null
1-{1-[2-chloro-4-(3-methylpent-1-yn-1-yl)phenyl]-1-[2-(4-fluorophenyl)-2-methylhydrazin-1-ylidene]propan-2-yl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C14H13N3O2/c1-14-8-7-10(17(18)19)9-15-13(14)16(2)12-6-4-3-5-11(12)14/h3-9H,1-2H3
AYDAMMMRMPYVBA-UHFFFAOYSA-N
CN1C2=CC=CC=C2C2(C)C=CC(=CN=C12)[N](=O)=O
C14H13N3O2
CN1C2=CC=CC=C2C2(C)C=CC(=CN=C12)N(=O)=O
null
5a,10-dimethyl-3-nitro-5aH,10H-azepino[2,3-b]indole
null
null
null
InChI=1S/C24H42N4O8/c1-16(22(30)31)34-21-19(27-17(2)29)23(35-18-15-33-24(3,4)36-20(18)21)32-14-12-10-8-6-5-7-9-11-13-26-28-25/h16,18-21,23H,5-15H2,1-4H3,(H,27,29)(H,30,31)/t16-,18-,19-,20-,21-,23-/m1/s1
AYDJAHJVYUQLHX-AGZOZPPWSA-N
[H][C@@]12COC(C)(C)O[C@@]1([H])[C@H](O[C@H](C)C(O)=O)[C@@H](NC(C)=O)[C@H](OCCCCCCCCCCN=[N+]=[N-])O2
C24H42N4O8
[H]C12COC(C)(C)OC1([H])C(OC(C)C(O)=O)C(NC(C)=O)C(OCCCCCCCCCCN=[N+]=[N-])O2
null
(2R)-2-{[(4aR,6R,7R,8R,8aS)-6-[(10-azidodecyl)oxy]-7-acetamido-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid
null
null
null