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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C21H24N2O6/c1-3-23(4-2)13-14-28-20(26)15-9-11-16(12-10-15)22-21(27)29-18-8-6-5-7-17(18)19(24)25/h5-12H,3-4,13-14H2,1-2H3,(H,22,27)(H,24,25)
AHHFMGDYAGNOKI-UHFFFAOYSA-N
CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OC2=C(C=CC=C2)C(O)=O)C=C1
C21H24N2O6
null
null
2-{[(4-{[2-(diethylamino)ethoxy]carbonyl}phenyl)carbamoyl]oxy}benzoic acid
null
null
null
InChI=1S/C21H22ClFO4/c1-14-5-4-6-20(23)18(14)9-10-27-17-7-8-19(22)15(12-17)11-16(13-25-2)21(24)26-3/h4-8,12-13H,9-11H2,1-3H3
AHHFXNOMVABUON-UHFFFAOYSA-N
COC=C(CC1=CC(OCCC2=C(C)C=CC=C2F)=CC=C1Cl)C(=O)OC
C21H22ClFO4
null
null
methyl 2-({2-chloro-5-[2-(2-fluoro-6-methylphenyl)ethoxy]phenyl}methyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C19H17NO7/c1-2-26-17(22)10-19(23)14(12-6-8-13(21)9-7-12)11-27-16-5-3-4-15(18(16)19)20(24)25/h3-9,11,21,23H,2,10H2,1H3
AHHIXDOTZCJXEM-UHFFFAOYSA-N
CCOC(=O)CC1(O)C(=COC2=CC=CC(=C12)[N](=O)=O)C1=CC=C(O)C=C1
C19H17NO7
null
null
ethyl 2-[4-hydroxy-3-(4-hydroxyphenyl)-5-nitro-4H-chromen-4-yl]acetate
null
null
null
InChI=1S/C23H26N4O2/c1-28-21-8-4-18(5-9-21)19-16-24-23(25-17-19)26-20-6-10-22(11-7-20)29-15-14-27-12-2-3-13-27/h4-11,16-17H,2-3,12-15H2,1H3,(H,24,25,26)
AHHMROOXTNVZFM-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2=CN=C(N=C2)NC3=CC=C(C=C3)OCCN4CCCC4
C23H26N4O2
COC1=CC=C(C=C1)C2=CN=C(N=C2)NC3=CC=C(C=C3)OCCN4CCCC4
5-(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
5-(4-methoxyphenyl)-N-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}pyrimidin-2-amine
null
{"us":9}
null
InChI=1S/C17H19Cl2NO2/c1-4-20-16(13-6-5-12(21)9-14(13)18)11(7-10(2)3)8-15(19)17(20)22/h5-6,8-10,21H,4,7H2,1-3H3
AHHNJNPTEBCOCU-UHFFFAOYSA-N
CCN1C(=O)C(Cl)=CC(CC(C)C)=C1C1=C(Cl)C=C(O)C=C1
C17H19Cl2NO2
null
null
3-chloro-6-(2-chloro-4-hydroxyphenyl)-1-ethyl-5-(2-methylpropyl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C26H28N8O3/c1-34(2)17-12-18(13-17)37-25-21(36-3)11-16(14-29-25)30-26-28-9-8-22(33-26)31-20-10-15-6-4-5-7-19(15)32-23(20)24(27)35/h4-11,14,17-18H,12-13H2,1-3H3,(H2,27,35)(H2,28,30,31,33)/t17-,18+
AHHRNRULBUOHQX-HDICACEKSA-N
COC1=CC(NC2=NC=CC(NC3=CC4=C(C=CC=C4)N=C3C(N)=O)=N2)=CN=C1O[C@H]1C[C@H](C1)N(C)C
C26H28N8O3
COC1=CC(NC2=NC=CC(NC3=CC4=C(C=CC=C4)N=C3C(N)=O)=N2)=CN=C1OC1CC(C1)N(C)C
null
3-{[2-({5-methoxy-6-[(1s,3s)-3-(dimethylamino)cyclobutoxy]pyridin-3-yl}amino)pyrimidin-4-yl]amino}quinoline-2-carboxamide
null
null
null
InChI=1S/C68H50Si/c1-69(2,3)51-39-36-47(37-40-51)67-60-42-48(65-56-33-18-16-31-54(56)64(45-22-8-4-9-23-45)55-32-17-19-34-57(55)65)38-41-52(60)58-44-63-59(43-61(58)66(67)46-24-10-5-11-25-46)53-30-20-21-35-62(53)68(63,49-26-12-6-13-27-49)50-28-14-7-15-29-50/h4-44H,1-3H3
AHHUUFUUJBXLOR-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=C(C=C1)C1=C2C=C(C=CC2=C2C=C3C(=CC2=C1C1=CC=CC=C1)C1=CC=CC=C1C3(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C(C2=CC=CC=C2)C2=C1C=CC=C2
C68H50Si
null
null
trimethyl({4-[6,12,12-triphenyl-3-(10-phenylanthracen-9-yl)-12H-indeno[1,2-b]phenanthren-5-yl]phenyl})silane
null
null
null
InChI=1S/C17H15F2N9O2S/c1-8-13(31-9(2)20-8)15-21-23-16(24-22-15)30-7-11-10(14(18)19)5-4-6-12(11)28-17(29)27(3)25-26-28/h4-6,14H,7H2,1-3H3
AHHVFAHSJCIJCJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN=C(N=N2)C2=C(C)N=C(C)S2)C(=CC=C1)C(F)F
C17H15F2N9O2S
null
null
1-[3-(difluoromethyl)-2-({[6-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4,5-tetrazin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H22ClN7O7/c1-5-14(27)32-16(15(28)22(2)3)33-18(29)25-11-23(4)10-24(17(25)21-26(30)31)9-12-6-7-13(19)20-8-12/h5-8,16H,1,9-11H2,2-4H3/b21-17+
AHHXRTQOAPPTCT-HEHNFIMWSA-N
CN(C)C(=O)C(OC(=O)C=C)OC(=O)N1CN(C)CN(CC2=CN=C(Cl)C=C2)\C1=N/[N](=O)=O
C18H22ClN7O7
null
null
[(2E)-3-[(6-chloropyridin-3-yl)methyl]-5-methyl-2-(nitroimino)-1,3,5-triazinane-1-carbonyloxy](dimethylcarbamoyl)methyl prop-2-enoate
null
null
null
InChI=1S/C15H26N2.C10H17NO3.Li/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-6-13-8(12)11-9(2,3)7-14-10(11,4)5;/h12-15H,1-11H2;7H2,1-5H3;/q;-1;+1/t12-,13-,14-,15+;;/m0../s1
AHICGIKHEHRFNQ-ISDLZHGDSA-N
[H][C@@]12C[C@@]3([H])C[N@]4(CCCC[C@@]14[H])[Li+]([C@@H-](C)OC(=O)N1C(C)(C)COC1(C)C)[N@@]1(CCCC[C@]31[H])C2
C25H43LiN3O3
[H]C12CC3([H])C[N]4(CCCCC14[H])[Li+]([C-](C)OC(=O)N1C(C)(C)COC1(C)C)[N]1(CCCCC31[H])C2
null
1-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyloxy)-1-[(1R,3R,8R,9S,11S,12S)-1λ⁴,3λ⁴-diaza-2-lithapentacyclo[7.7.1.1³,¹¹.0¹,¹².0³,⁸]octadecan-2-ylium-2-yl]ethanide
null
null
null
InChI=1S/C9H14N2O4/c1-2-3-4-15-8(13)6-5-7(12)11-9(14)10-6/h6H,2-5H2,1H3,(H2,10,11,12,14)/t6-/m0/s1
AHIDIVHFLQFQBI-LURJTMIESA-N
CCCCOC(=O)[C@@H]1CC(=O)NC(=O)N1
C9H14N2O4
null
null
butyl (4S)-2,6-dioxo-1,3-diazinane-4-carboxylate
null
null
null
InChI=1S/C15H15FN2O3S2/c1-23(20,21)12-4-2-3-10(7-12)14(19)13-8-17-15(22-13)18-6-5-11(16)9-18/h2-4,7-8,11H,5-6,9H2,1H3/t11-/m1/s1
AHIDTOYLRGAPKM-LLVKDONJSA-N
C[S](=O)(=O)C1=CC=CC(=C1)C(=O)C1=CN=C(S1)N1CC[C@@H](F)C1
C15H15FN2O3S2
CS(=O)(=O)C1=CC=CC(=C1)C(=O)C2=CN=C(S2)N3CCC(C3)F
[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(3-methanesulfonylbenzoyl)-1,3-thiazole
null
null
null
InChI=1S/C18H17N3O2S/c1-11-8-13(10-14-4-3-7-24-14)20-15(9-11)17-19-12(2)16-18(21-17)23-6-5-22-16/h3-4,7-9H,5-6,10H2,1-2H3
AHIDVDXEWRXGBG-UHFFFAOYSA-N
CC1=CC(CC2=CC=CS2)=NC(=C1)C1=NC(C)=C2OCCOC2=N1
C18H17N3O2S
null
null
4-methyl-2-{4-methyl-6H,7H-[1,4]dioxino[2,3-d]pyrimidin-2-yl}-6-[(thiophen-2-yl)methyl]pyridine
null
null
null
InChI=1S/2C10H15.C8H7ClO.CH3.Ta/c2*1-6-7(2)9(4)10(5)8(6)3;1-6(10)7-2-4-8(9)5-3-7;;/h2*1-5H3;2-6H,1H2;1H3;/q2*-1;-2;-1;+5
AHIKEOHHAVCYAW-UHFFFAOYSA-N
C[C-]12[Ta+5]3456789%10([O-]C([CH2-]3)C3=CC=C(C=C3)Cl)([C-]3(C)[C]4(=[C]5(C)[C]6(C)=[C]73C)C)([C](C)([C]8(C)=[C]19C)=[C]2%10C)[CH3-] |c:9,11,t:7,(5.93,2.22,;7.28,2.63,;9.72,6.69,;6.87,7.91,;5.11,7.16,;6.67,6.02,;3.89,7.87,;3.89,9.41,;2.56,10.18,;1.23,9.41,;1.23,7.87,;2.56,7.1,;,10.12,;8.7,9.6,;9.07,10.97,;7.07,10.55,;9...
C29H40ClOTa
C[C-]12[Ta+5]3456789%10([O-]C([CH2-]3)C3=CC=C(C=C3)Cl)([C-]3(C)[C]4(=[C]5(C)[C]6(C)=[C]73C)C)([C](C)([C]8(C)=[C]19C)=[C]2%10C)[CH3-]
null
4-(4-chlorophenyl)-2-methanuidyl-2',2'',3',3'',4',4'',5',5'',6',6''-decamethyl-1λ³-spiro[1λ³-oxa-2-tantalacyclobutane-2,1':2,1''-bis([1]tantalapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane)]-2',2'',4',4''-tetraene-2,2,2,2,2-pentakis(ylium)-1-ide-3,6',6''-triuide
null
null
null
InChI=1S/C12H12FN5O3/c1-20-11-16-10(17-12(18-11)21-2)15-9-5-7(13)3-4-8(9)14-6-19/h3-6H,1-2H3,(H,14,19)(H,15,16,17,18)
AHIQSRKLGVNFLC-UHFFFAOYSA-N
COC1=NC(OC)=NC(NC2=C(NC=O)C=CC(F)=C2)=N1
C12H12FN5O3
null
null
N-{2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-fluorophenyl}formamide
null
null
null
InChI=1S/C12H12ClFN2O/c1-6(15)8-3-7(14)4-10-9(8)5-11(13)16(2)12(10)17/h3-6H,15H2,1-2H3/t6-/m1/s1
AHIRFKYLWGBBLR-ZCFIWIBFSA-N
C[C@H](C1=CC(=CC2=C1C=C(N(C2=O)C)Cl)F)N
C12H12ClFN2O
CC(C1=CC(=CC2=C1C=C(N(C2=O)C)Cl)F)N
5-[(1R)-1-aminoethyl]-3-chloro-7-fluoro-2-methylisoquinolin-1-one
5-[(1R)-1-aminoethyl]-3-chloro-7-fluoro-2-methyl-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C20H18N2O/c23-20-11-4-3-9-19(20)22-21-18-10-5-8-16-12-14-6-1-2-7-15(14)13-17(16)18/h1-2,5-8,10,12-13,21H,3-4,9,11H2
AHITYDKJQYFIJY-UHFFFAOYSA-N
O=C1CCCCC1=NNC1=CC=CC2=C1C=C1C=CC=CC1=C2
C20H18N2O
null
null
2-[2-(anthracen-1-yl)hydrazin-1-ylidene]cyclohexan-1-one
null
null
null
InChI=1S/C18H25NO4/c1-3-7-16-10-11-17(23-14(2)20)12-19(16)18(21)22-13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,3,7,10-13H2,1-2H3/t16-,17+/m0/s1
AHIVJQBKNMHEPB-LQKAMQBPSA-N
CCC[C@H]1CC[C@H](CN1C(=O)OCC1=CC=CC=C1)OC(C)=O
C18H25NO4
null
null
benzyl (2S,5R)-5-(acetyloxy)-2-propylpiperidine-1-carboxylate
null
null
null
InChI=1S/C30H52N10O16S/c1-11(2)21(28(53)40-22(12(3)45)29(54)37-16(8-43)26(51)38-18(10-57)30(55)56)39-27(52)17(9-44)36-25(50)15(7-42)35-24(49)14(6-41)34-23(48)13(4-19(32)46)33-20(47)5-31/h11-18,21-22,41-45,57H,4-10,31H2,1-3H3,(H2,32,46)(H,33,47)(H,34,48)(H,35,49)(H,36,50)(H,37,54)(H,38,51)(H,39,52)(H,40,53)(H,55,56)/t12...
AHIWCFMCDMOBNZ-QTFVORJCSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O
C30H52N10O16S
null
null
(2R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C12H15N5O4/c1-12(2,3)10(20)21-4-5-8(18)15-7-6(14-5)9(19)17-11(13)16-7/h4H2,1-3H3,(H4,13,15,16,17,18,19)
AHJFFJOHJKSQEY-UHFFFAOYSA-N
CC(C)(C)C(=O)OCC1=NC2=C(NC(N)=NC2=O)NC1=O
C12H15N5O4
null
null
(2-amino-4,7-dioxo-1,4,7,8-tetrahydropteridin-6-yl)methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C20H22O4/c1-3-18(14-5-9-16(21)10-6-14)19(13-20(23)24-4-2)15-7-11-17(22)12-8-15/h5-12,21-22H,3-4,13H2,1-2H3/b19-18+
AHJNSDQCAMUOBF-VHEBQXMUSA-N
CCOC(=O)C\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
C20H22O4
null
null
ethyl (3E)-3,4-bis(4-hydroxyphenyl)hex-3-enoate
null
null
null
InChI=1S/C23H23ClFN3O3/c1-4-16-22(27-28(5-2)23(16)25)15-10-11-21(18(24)12-15)31-13-17-19(26-14-29)8-7-9-20(17)30-6-3/h7-12H,4-6,13H2,1-3H3
AHJPUHKLWDXTRA-UHFFFAOYSA-N
CCOC1=CC=CC(N=C=O)=C1COC1=C(Cl)C=C(C=C1)C1=NN(CC)C(F)=C1CC
C23H23ClFN3O3
null
null
3-{3-chloro-4-[(2-ethoxy-6-isocyanatophenyl)methoxy]phenyl}-1,4-diethyl-5-fluoro-1H-pyrazole
null
null
null
InChI=1S/C21H17F4N5O4/c1-11-26-17(19(33-11)34-20(24)25)12-6-8-13(9-7-12)32-10-15-14(18(22)23)4-3-5-16(15)30-21(31)29(2)27-28-30/h3-9,18,20H,10H2,1-2H3
AHJROUMXRFFWRY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)C2=C(OC(F)F)OC(C)=N2)C(=CC=C1)C(F)F
C21H17F4N5O4
null
null
1-[2-({4-[5-(difluoromethoxy)-2-methyl-1,3-oxazol-4-yl]phenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H12ClFN4O2S/c1-21-16(23)22(15(20-21)24-2)8-10-5-9(3-4-13(10)17)12-6-11(7-19)25-14(12)18/h3-6H,8H2,1-2H3
AHJUUWBXRHCDPL-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1CC1=C(Cl)C=CC(=C1)C1=C(F)SC(=C1)C#N
C16H12ClFN4O2S
null
null
4-{4-chloro-3-[(3-methoxy-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)methyl]phenyl}-5-fluorothiophene-2-carbonitrile
null
null
null
InChI=1S/C49H80N7O19P3S/c1-31-19-20-33(32(2)34(31)18-14-10-12-15-22-47(3,4)45(61)62)17-13-9-11-16-23-48(5,6)46(63)79-26-25-51-36(57)21-24-52-43(60)40(59)49(7,8)28-72-78(69,70)75-77(67,68)71-27-35-39(74-76(64,65)66)38(58)44(73-35)56-30-55-37-41(50)53-29-54-42(37)56/h19-20,29-30,35,38-40,44,58-59H,9-18,21-28H2,1-8H3,(H,5...
AHJXFDOATVOHNE-TXQSVMAESA-N
CC1=C(CCCCCCC(C)(C)C(O)=O)C(C)=C(CCCCCCC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)N2C=NC3=C(N)N=CN=C23)C=C1
C49H80N7O19P3S
CC1=C(CCCCCCC(C)(C)C(O)=O)C(C)=C(CCCCCCC(C)(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)C=C1
null
8-(3-{8-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-7,7-dimethyl-8-oxooctyl}-2,6-dimethylphenyl)-2,2-dimethyloctanoic acid
null
null
null
InChI=1S/C29H38F3NS2/c1-5-7-8-9-10-11-26(6-2)35-28(33-25-15-12-22(3)23(4)20-25)18-19-34-27-16-13-24(14-17-27)21-29(30,31)32/h12-20,26H,5-11,21H2,1-4H3/b19-18+,33-28?
AHJXFLCZIZUHTH-SSFMWZHZSA-N
CCCCCCCC(CC)SC(\C=C\SC1=CC=C(CC(F)(F)F)C=C1)=NC1=CC(C)=C(C)C=C1
C29H38F3NS2
null
null
(2E)-1-(decan-3-ylsulfanyl)-N-(3,4-dimethylphenyl)-3-{[4-(2,2,2-trifluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C15H16BrN3O/c1-19(2)12-7-8-14(11(9-12)10-20)17-18-15-6-4-3-5-13(15)16/h3-9,20H,10H2,1-2H3
AHKBUJGDOYONGK-UHFFFAOYSA-N
CN(C)C1=CC(CO)=C(C=C1)N=NC1=C(Br)C=CC=C1
C15H16BrN3O
null
null
{2-[2-(2-bromophenyl)diazen-1-yl]-5-(dimethylamino)phenyl}methanol
null
null
null
InChI=1S/C23H17F2N3O3/c1-3-20(29)15(11-26)21(30)16-12-27-22(14-10-13(2)8-9-17(14)24)28(23(16)31)19-7-5-4-6-18(19)25/h4-10,12,29H,3H2,1-2H3
AHKBUTAEBGSADK-UHFFFAOYSA-N
CCC(O)=C(C#N)C(=O)C1=CN=C(N(C1=O)C1=C(F)C=CC=C1)C1=C(F)C=CC(C)=C1
C23H17F2N3O3
null
null
2-[2-(2-fluoro-5-methylphenyl)-1-(2-fluorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxypent-2-enenitrile
null
null
null
InChI=1S/C21H14FN3O3/c1-13-10-24-20(25-11-13)28-18-15(22)7-8-16-17(18)21(12-23,19(26)27-16)9-14-5-3-2-4-6-14/h2-8,10-11H,9H2,1H3
AHKDVSWNBNPWDD-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(OC(=O)C3(CC3=CC=CC=C3)C#N)=CC=C2F)N=C1
C21H14FN3O3
null
null
3-benzyl-5-fluoro-4-[(5-methylpyrimidin-2-yl)oxy]-2-oxo-2,3-dihydro-1-benzofuran-3-carbonitrile
null
null
null
InChI=1S/C54H45BN2O2/c1-53(2)54(3,4)59-55(58-53)44-35-42(34-43(36-44)41-28-33-50-49-22-14-15-23-51(49)57(52(50)37-41)46-20-12-7-13-21-46)40-26-31-48(32-27-40)56(45-18-10-6-11-19-45)47-29-24-39(25-30-47)38-16-8-5-9-17-38/h5-37H,1-4H3
AHKFNPWPZRPBSB-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC(=CC(=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C54H45BN2O2
null
null
N-{[1,1'-biphenyl]-4-yl}-N-phenyl-3'-(9-phenyl-9H-carbazol-2-yl)-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C17H12O5/c1-21-16(19)13-10-6-4-3-5-9-7-8-11(18)14(12(9)10)15(13)17(20)22-2/h3-8H,1-2H3
AHKLMGYPBIPJQM-UHFFFAOYSA-N
COC(=O)C1=C2C=CC=CC3=C2C(=C1C(=O)OC)C(=O)C=C3
C17H12O5
null
null
2,3-dimethyl 5-oxotricyclo[6.4.1.0⁴,¹³]trideca-1,3,6,8(13),9,11-hexaene-2,3-dicarboxylate
null
null
null
InChI=1S/C44H25N3/c1-3-15-29-26(10-1)12-5-21-35(29)43-40-30-16-4-2-11-27(30)24-25-36(40)45-44(46-43)47-37-22-8-19-33-31-17-6-13-28-14-7-18-32(39(28)31)34-20-9-23-38(47)42(34)41(33)37/h1-25H
AHKRUMIFLJVOTD-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC=C2C3=NC(=NC4=C3C5=CC=CC=C5C=C4)N6C7=CC=CC8=C7C9=C(C=CC=C96)C1=CC=CC2=C1C8=CC=C2
C44H25N3
C1=CC=C2C(=C1)C=CC=C2C3=NC(=NC4=C3C5=CC=CC=C5C=C4)N6C7=CC=CC8=C7C9=C(C=CC=C96)C1=CC=CC2=C1C8=CC=C2
23-(1-naphthalen-1-ylbenzo[f]quinazolin-3-yl)-23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaene
23-[1-(naphthalen-1-yl)benzo[f]quinazolin-3-yl]-23-azahexacyclo[12.7.1.1⁶,⁹.0²,⁷.0⁸,¹³.0¹⁸,²²]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
null
null
null
InChI=1S/C25H27FN4O2/c1-24(2)12-17(13-25(3,4)32-24)20-15-30(21-9-8-16(14-27)11-19(21)26)22(29-20)18-7-6-10-28-23(18)31-5/h6-11,15,17H,12-13H2,1-5H3
AHKRVVBVGYAVKN-UHFFFAOYSA-N
COC1=C(C=CC=N1)C1=NC(=CN1C1=C(F)C=C(C=C1)C#N)C1CC(C)(C)OC(C)(C)C1
C25H27FN4O2
CC1(CC(CC(O1)(C)C)C2=CN(C(=N2)C3=C(N=CC=C3)OC)C4=C(C=C(C=C4)C#N)F)C
3-fluoro-4-[2-(2-methoxypyridin-3-yl)-4-(2,2,6,6-tetramethyloxan-4-yl)imidazol-1-yl]benzonitrile
3-fluoro-4-[2-(2-methoxypyridin-3-yl)-4-(2,2,6,6-tetramethyloxan-4-yl)-1H-imidazol-1-yl]benzonitrile
null
{"us":3}
null
InChI=1S/C24H24F3N5O4/c1-4-7-16-8-6-9-19(32-23(33)31(3)29-30-32)18(16)13-34-20-11-10-17(12-15(20)5-2)21-22(35-14-28-21)36-24(25,26)27/h6,8-12,14H,4-5,7,13H2,1-3H3
AHKUADJYIARWOH-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=C(OC(F)(F)F)OC=N1
C24H24F3N5O4
null
null
1-[2-({2-ethyl-4-[5-(trifluoromethoxy)-1,3-oxazol-4-yl]phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H13F9N4O/c1-6(29-14-28-5-9(13(27)30-14)16(21,22)23)11-4-7-10(31-11)3-2-8(15(18,19)20)12(7)17(24,25)26/h2-3,5-6,11H,4H2,1H3,(H3,27,28,29,30)
AHKUTJHIGLPCAD-UHFFFAOYSA-N
CC(NC1=NC=C(C(N)=N1)C(F)(F)F)C1CC2=C(C(=CC=C2O1)C(F)(F)F)C(F)(F)F
C17H13F9N4O
null
null
N2-{1-[4,5-bis(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]ethyl}-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C10H9F3N2O/c11-6-2-1-3-7(14)8(6)9(16)15-4-10(12,13)5-15/h1-3H,4-5,14H2
AHKVEHJXFLEVEE-UHFFFAOYSA-N
NC1=CC=CC(F)=C1C(=O)N1CC(F)(F)C1
C10H9F3N2O
null
null
2-(3,3-difluoroazetidine-1-carbonyl)-3-fluoroaniline
null
null
null
InChI=1S/C11H8Cl2N4O5S/c12-7-1-2-8(14-9(7)23(13,21)22)17-10(19)15-4-3-6(18)5-16(15)11(17)20/h1-2H,3-5H2
AHKVXNPSJRBTIC-UHFFFAOYSA-N
ClC1=CC=C(N=C1[S](Cl)(=O)=O)N1C(=O)N2CCC(=O)CN2C1=O
C11H8Cl2N4O5S
ClC1=CC=C(N=C1S(Cl)(=O)=O)N1C(=O)N2CCC(=O)CN2C1=O
null
3-chloro-6-{1,3,6-trioxo-hexahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}pyridine-2-sulfonyl chloride
null
null
null
InChI=1S/C19H14F2N2O4/c1-24-22-18(19-23-26-9-8-25-19)11-4-3-7-15-13(11)10-16(27-15)12-5-2-6-14(20)17(12)21/h2-7,10H,8-9H2,1H3/b22-18+
AHKYVVSYMNFHJN-RELWKKBWSA-N
CO\N=C(\C1=NOCCO1)C1=C2C=C(OC2=CC=C1)C1=C(F)C(F)=CC=C1
C19H14F2N2O4
null
null
(E)-{[2-(2,3-difluorophenyl)-1-benzofuran-4-yl](5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene}(methoxy)amine
null
null
null
InChI=1S/C42H25FO/c43-37-25-24-35(40-36-23-22-28-12-4-5-13-30(28)41(36)44-42(37)40)39-33-16-8-6-14-31(33)38(32-15-7-9-17-34(32)39)29-20-18-27(19-21-29)26-10-2-1-3-11-26/h1-25H/i6D,7D,8D,9D,14D,15D,16D,17D
AHKZGEWWZVVZMQ-MPTKUDDZSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(C1=C3C(OC4=C5C=CC=CC5=CC=C34)=C(F)C=C1)=C1C([2H])=C([2H])C([2H])=C([2H])C1=C2C1=CC=C(C=C1)C1=CC=CC=C1
C42H25FO
null
null
12-(10-{[1,1'-biphenyl]-4-yl}(1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl)-15-fluoro-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C28H21F4N3O4/c1-15-6-5-11-34-25(15)35(14-18-13-33-16(2)39-18)27(37)23(26(34)36)21-8-4-7-20(24(21)38-3)19-10-9-17(29)12-22(19)28(30,31)32/h4-13H,14H2,1-3H3
AHLBLQNMGMCTIW-UHFFFAOYSA-N
COC1=C(C=CC=C1C1=C(C=C(F)C=C1)C(F)(F)F)[C-]1C(=O)N2C=CC=C(C)C2=[N+](CC2=CN=C(C)O2)C1=O
C28H21F4N3O4
null
null
3-[4'-fluoro-2-methoxy-2'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-9-methyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C20H17F3N6O5/c1-11(17-18(34-17)12-6-8-13(9-7-12)20(21,22)23)24-33-10-14-15(4-3-5-16(14)29(31)32)28-19(30)27(2)25-26-28/h3-9,17-18H,10H2,1-2H3
AHLDTTTVQQOFRW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=C(C)C2OC2C2=CC=C(C=C2)C(F)(F)F)C(=CC=C1)[N](=O)=O
C20H17F3N6O5
null
null
1-methyl-4-[3-nitro-2-({[(1-{3-[4-(trifluoromethyl)phenyl]oxiran-2-yl}ethylidene)amino]oxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H27Cl2N5O8S/c1-27(2,42-19-12-10-17(28)11-13-19)24(36)40-23(22(35)31-18-8-6-5-7-9-18)41-26(37)33(4)21(16-34(38)39)32(3)15-20-14-30-25(29)43-20/h5-14,16,23H,15H2,1-4H3,(H,31,35)/b21-16+
AHLFLSXQFKGQBJ-LTGZKZEYSA-N
CN(CC1=CN=C(Cl)S1)C(=C/[N](=O)=O)\N(C)C(=O)OC(OC(=O)C(C)(C)OC1=CC=C(Cl)C=C1)C(=O)NC1=CC=CC=C1
C27H27Cl2N5O8S
null
null
({[(E)-1-{[(2-chloro-1,3-thiazol-5-yl)methyl](methyl)amino}-2-nitroethenyl](methyl)carbamoyl}oxy)(phenylcarbamoyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
null
null
null
InChI=1S/C15H10ClN3O2.ClH/c16-10-5-6-11-12(7-8-17-14(11)9-10)18-13-3-1-2-4-15(13)19(20)21;/h1-9H,(H,17,18);1H
AHLRSKOLBKLKRX-UHFFFAOYSA-N
Cl.ClC1=CC2=C(C=C1)C(NC1=C(C=CC=C1)[N](=O)=O)=CC=N2
C15H11Cl2N3O2
null
null
7-chloro-N-(2-nitrophenyl)quinolin-4-amine hydrochloride
null
null
null
InChI=1S/2C18H15P.C6H4Cl.Br.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-6-4-2-1-3-5-6;;/h2*1-15H;2-5H;;/q;;2*-1;+2
AHLUYSCNMPAINN-UHFFFAOYSA-N
ClC1=CC=[C-](C=C1)[Pd++]([Br-])([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:3,5,13,15,20,22,27,29,35,37,42,44,49,51,t:1,11,18,25,33,40,47,(5.07,,;5.47,1.49,;6.96,1.89,;7.36,3.37,;6.27,4.46,;4.78,4.06,;4.38,2.58,;6.67,5.95,;7.07,7.44,;4,7.49,;2.67,8.26,;1.33,7.49,;,8.26,;,9.8,;1....
C42H34BrClP2Pd
null
null
null
null
null
null
InChI=1S/C18H20F5NS/c1-3-4-14-12-24-11-13(2)17(14)18(9-10-18)15-5-7-16(8-6-15)25(19,20,21,22)23/h5-8,11-12H,3-4,9-10H2,1-2H3
AHLZDYFOKPAOOL-UHFFFAOYSA-N
CCCC1=CN=CC(C)=C1C1(CC1)C1=CC=C(C=C1)[S](F)(F)(F)(F)F
C18H20F5NS
null
null
3-methyl-4-{1-[4-(pentafluoro-λ⁶-sulfanyl)phenyl]cyclopropyl}-5-propylpyridine
null
null
null
InChI=1S/C18H17NO5S/c1-2-4-10-9-12-13(19(23)24)8-7-11(18(12)25-10)17(22)16-14(20)5-3-6-15(16)21/h2,4,7-8,10,20H,3,5-6,9H2,1H3
AHMDCZVZQAUSGO-UHFFFAOYSA-N
CC=CC1CC2=C(C=CC(C(=O)C3=C(O)CCCC3=O)=C2S1)[N](=O)=O
C18H17NO5S
CC=CC1CC2=C(C=CC(C(=O)C3=C(O)CCCC3=O)=C2S1)N(=O)=O
null
3-hydroxy-2-[4-nitro-2-(prop-1-en-1-yl)-2,3-dihydro-1-benzothiophene-7-carbonyl]cyclohex-2-en-1-one
null
null
null
InChI=1S/C22H19F3N8O3/c1-31(2)19(34)17-8-5-7-15(27-17)16-10-11-26-20(28-16)36-12-13-14(22(23,24)25)6-4-9-18(13)33-21(35)32(3)29-30-33/h4-11H,12H2,1-3H3
AHMIPMSFLNKGAV-UHFFFAOYSA-N
CN(C)C(=O)C1=NC(=CC=C1)C1=NC(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=NC=C1
C22H19F3N8O3
null
null
N,N-dimethyl-6-(2-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy}pyrimidin-4-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C23H26FNOS2/c1-16(2)26-21-10-12-22(13-11-21)27-15-14-23(28-17(3)18-4-5-18)25-20-8-6-19(24)7-9-20/h6-18H,4-5H2,1-3H3/b15-14+,25-23?
AHMITHYKSCIKQN-VXBPXDQSSA-N
CC(C)OC1=CC=C(S\C=C\C(SC(C)C2CC2)=NC2=CC=C(F)C=C2)C=C1
C23H26FNOS2
null
null
(2E)-1-[(1-cyclopropylethyl)sulfanyl]-N-(4-fluorophenyl)-3-{[4-(propan-2-yloxy)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C21H18F3IN2O4S/c1-5-27-19(28)16(17(18(25)26-27)31-20(29)30-4)15-13-9-10(2)8-11(3)12(13)6-7-14(15)32-21(22,23)24/h6-9H,5H2,1-4H3
AHMORTFEYGDXEV-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)OC)=C(C1=O)C1=C(SC(F)(F)F)C=CC2=C1C=C(C)C=C2C
C21H18F3IN2O4S
null
null
5-{5,7-dimethyl-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C8H13ClO4/c1-4-12-8(11)6(3)13-7(10)5(2)9/h5-6H,4H2,1-3H3/t5-,6+/m1/s1
AHMRKRKAUQLAHW-RITPCOANSA-N
CCOC(=O)[C@H](C)OC(=O)[C@@H](C)Cl
C8H13ClO4
null
null
(2S)-1-ethoxy-1-oxopropan-2-yl (2R)-2-chloropropanoate
null
null
null
InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22/h10-11,19,21-22,24H,3-9,12-18H2,1-2H3/b11-10-
AHMSFJFGLTVBBY-KHPPLWFESA-N
CCCCCCCC\C=C/CCCCCCCC(=O)OC(O)C(C)O
C21H40O4
CCCCCCCCC=CCCCCCCCC(=O)OC(C(C)O)O
1,2-dihydroxypropyl (Z)-octadec-9-enoate
1,2-dihydroxypropyl (9Z)-octadec-9-enoate
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0001092","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
{"us":3}
null
InChI=1S/C19H22N6O3S/c1-11-15(19(28)24(3)21-11)16(26)13-10-20-17(14-4-7-23(2)22-14)25(18(13)27)12-5-8-29-9-6-12/h4,7,10,12,28H,5-6,8-9H2,1-3H3
AHMYSLFNWDTXFM-UHFFFAOYSA-N
CN1C=CC(=N1)C1=NC=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1C1CCSCC1
C19H22N6O3S
null
null
5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(1-methyl-1H-pyrazol-3-yl)-3-(thian-4-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C28H55N2.C2F6NO4S2/c1-4-6-8-10-12-14-16-18-20-22-24-29-26-27-30(28(29)3)25-23-21-19-17-15-13-11-9-7-5-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h26-27H,4-25H2,1-3H3;/q+1;-1
AHMZVJLAEOFDKR-UHFFFAOYSA-N
FC(F)(F)[S](=O)(=O)[N-][S](=O)(=O)C(F)(F)F.CCCCCCCCCCCCN1C=C[N+](CCCCCCCCCCCC)=C1C
C30H55F6N3O4S2
null
null
1,3-didodecyl-2-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
null
null
null
InChI=1S/C21H16F3N7O3S/c1-3-35(33,34)19-17(27-15-7-8-25-11-30(15)19)16-18(32)29(2)20-26-14(10-31(20)28-16)12-5-4-6-13(9-12)21(22,23)24/h4-11H,3H2,1-2H3
AHNAXWQAFFBGJJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CN=CN12)C1=NN2C=C(N=C2N(C)C1=O)C1=CC(=CC=C1)C(F)(F)F
C21H16F3N7O3S
null
null
2-[3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-4-methyl-6-[3-(trifluoromethyl)phenyl]-3H,4H-imidazo[1,2-b][1,2,4]triazin-3-one
null
null
null
InChI=1S/C17H12F3IN4O/c18-17(19,20)11-6-24-25(9-11)14-3-1-2-13(10-4-5-10)15(14)26-16-22-7-12(21)8-23-16/h1-3,6-10H,4-5H2
AHNCUNOWHJEMOU-UHFFFAOYSA-N
FC(F)(F)C1=CN(N=C1)C1=C(OC2=NC=C(I)C=N2)C(=CC=C1)C1CC1
C17H12F3IN4O
null
null
2-{2-cyclopropyl-6-[4-(trifluoromethyl)-1H-pyrazol-1-yl]phenoxy}-5-iodopyrimidine
null
null
null
InChI=1S/C22H26N8O/c31-21(29-9-1-2-10-29)15-4-3-11-30(13-15)22-24-12-17-20(28-22)27-19(26-17)16-7-8-23-18(25-16)14-5-6-14/h7-8,12,14-15H,1-6,9-11,13H2,(H,24,26,27,28)/t15-/m1/s1
AHNFZUJSNJHMEM-OAHLLOKOSA-N
O=C([C@@H]1CCCN(C1)C1=NC=C2NC(=NC2=N1)C1=NC(=NC=C1)C1CC1)N1CCCC1
C22H26N8O
O=C([C@@H]1CCCN(c2ncc3nc(-c4ccnc(C5CC5)n4)[nH]c3n2)C1)N1CCCC1
[(3R)-1-[8-(2-cyclopropylpyrimidin-4-yl)-7H-purin-2-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
8-(2-cyclopropylpyrimidin-4-yl)-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-7H-purine
{"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0003023","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0001664","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000245","intermediateNodes":[],"kingdom":"CHEMONT...
{"cn":1,"jp":1,"us":2}
null
InChI=1S/C21H21BrN6O3/c1-4-14-12-23-20(30-3)27(14)15-8-10-16(11-9-15)31-13-17-18(22)6-5-7-19(17)28-21(29)26(2)24-25-28/h5-12H,4,13H2,1-3H3
AHNHFMHFSKJYLQ-UHFFFAOYSA-N
CCC1=CN=C(OC)N1C1=CC=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C21H21BrN6O3
null
null
1-(3-bromo-2-{[4-(5-ethyl-2-methoxy-1H-imidazol-1-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H16O2/c1-8-5-9-3-2-4-10-6-11(13)14-12(9,10)7-8/h9-10H,1-7H2/t9-,10-,12-/m0/s1
AHNIGIBCZJGXDP-SSZYCKKDSA-N
[H][C@]12CC(=C)C[C@]11OC(=O)C[C@]1([H])CCC2
C12H16O2
null
null
(3aS,6aS,9aS)-8-methylidene-decahydroindeno[3a,4-b]furan-2-one
null
null
null
InChI=1S/C7H15ClO2/c1-7(8)4-3-5-10-6-9-2/h7H,3-6H2,1-2H3
AHNIMOXBZVSOCY-UHFFFAOYSA-N
CC(CCCOCOC)Cl
C7H15ClO2
CC(CCCOCOC)Cl
4-chloro-1-(methoxymethoxy)pentane
4-chloro-1-(methoxymethoxy)pentane
null
null
null
InChI=1S/C13H15N5O/c19-13-5-4-12(15-16-13)18-9-7-17(8-10-18)11-3-1-2-6-14-11/h1-6H,7-10H2,(H,16,19)
AHNIRABQLHLOQF-UHFFFAOYSA-N
C1CN(CCN1C2=NNC(=O)C=C2)C3=CC=CC=N3
C13H15N5O
C1CN(CCN1C2=NNC(=O)C=C2)C3=CC=CC=N3
3-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyridazin-6-one
6-[4-(pyridin-2-yl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0000208","CHEMONTID:0000283","CHEMONTID:0001924","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001976","intermediateNodes":[...
null
null
InChI=1S/C16H13Cl2F4N3O/c1-24(2)25(8-11-13(17)6-23-7-14(11)18)15(26)10-4-3-9(19)5-12(10)16(20,21)22/h3-7H,8H2,1-2H3
AHNJQZOYJVWABB-UHFFFAOYSA-N
CN(C)N(CC1=C(Cl)C=NC=C1Cl)C(=O)C1=C(C=C(F)C=C1)C(F)(F)F
C16H13Cl2F4N3O
null
null
N-[(3,5-dichloropyridin-4-yl)methyl]-4-fluoro-N',N'-dimethyl-2-(trifluoromethyl)benzohydrazide
null
null
null
InChI=1S/C23H31N3O6S/c1-2-31-23-16(13-19(27)32-23)25-20(28)17-10-5-8-14-7-3-4-9-15(22(30)26(14)17)24-21(29)18-11-6-12-33-18/h6,11-12,14-17,23H,2-5,7-10,13H2,1H3,(H,24,29)(H,25,28)/t14-,15-,16?,17-,23?/m0/s1
AHNOTFNIQQDSTJ-ZQVGHFGJSA-N
[H][C@]12CCC[C@H](N1C(=O)[C@H](CCCC2)NC(=O)C1=CC=CS1)C(=O)NC1CC(=O)OC1OCC
C23H31N3O6S
null
null
(4S,7S,11aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-7-(thiophene-2-amido)-decahydro-1H-pyrido[1,2-a]azocine-4-carboxamide
null
null
null
InChI=1S/C25H31N2O4P/c1-4-31-25(29)19-7-5-18(6-8-19)16-32(3,30)26-21-10-11-23-20(15-21)9-12-24(28)27(23)22-13-17(2)14-22/h5-8,10-11,15,17,22H,4,9,12-14,16H2,1-3H3,(H,26,30)
AHNOWRLFMGZTAE-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C[P](C)(=O)NC2=CC=C3N(C4CC(C)C4)C(=O)CCC3=C2)C=C1
C25H31N2O4P
null
null
ethyl 4-{[methyl({[1-(3-methylcyclobutyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]amino})phosphoryl]methyl}benzoate
null
null
null
InChI=1S/C4H10O2S/c1-7-3-2-4(5)6/h4-6H,2-3H2,1H3
AHNRTOXWYSLPGE-UHFFFAOYSA-N
CSCCC(O)O
C4H10O2S
CSCCC(O)O
3-methylsulfanylpropane-1,1-diol
3-(methylsulfanyl)propane-1,1-diol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0001605","CHEMONTID:0004150"],"substituents":["Dialkylthioether","Sulfenyl compound","Carbonyl hydrate","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aliphatic acyclic compound"],"superclass":"CHEMONTID:0000004","...
null
null
InChI=1S/C24H26F2N8O3/c1-31-19-6-7-34(13-15-16(25)4-3-5-17(15)26)22(35)20(19)30-23(31)32-8-10-33(11-9-32)24(36)29-18-12-27-14-28-21(18)37-2/h3-5,12,14H,6-11,13H2,1-2H3,(H,29,36)
AHNUJVSYAVQKFC-UHFFFAOYSA-N
COC1=NC=NC=C1NC(=O)N1CCN(CC1)C1=NC2=C(CCN(CC3=C(F)C=CC=C3F)C2=O)N1C
C24H26F2N8O3
null
null
4-{5-[(2,6-difluorophenyl)methyl]-1-methyl-4-oxo-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-N-(4-methoxypyrimidin-5-yl)piperazine-1-carboxamide
null
null
null
InChI=1S/C19H17NO/c1-3-7-18-19(13(2)21)16-12-15(10-11-17(16)20-18)14-8-5-4-6-9-14/h3-6,8-12,20H,1,7H2,2H3
AHNURGGBBWLRQW-UHFFFAOYSA-N
CC(=O)C1=C(CC=C)NC2=CC=C(C=C12)C1=CC=CC=C1
C19H17NO
CC(=O)C1=C(CC=C)NC2=CC=C(C=C12)C1=CC=CC=C1
null
1-[5-phenyl-2-(prop-2-en-1-yl)-1H-indol-3-yl]ethan-1-one
null
null
null
InChI=1S/C14H21NO2/c1-10(2)9-13(14(16)17)15-11(3)12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3,(H,16,17)/t11-,13?/m1/s1
AHNYJYMYNMAPQD-JTDNENJMSA-N
CC(C)CC(N[C@H](C)C1=CC=CC=C1)C(O)=O
C14H21NO2
CC(C)CC(C(=O)O)NC(C)C1=CC=CC=C1
4-methyl-2-[[(1R)-1-phenylethyl]amino]pentanoic acid
4-methyl-2-{[(1R)-1-phenylethyl]amino}pentanoic acid
null
{"ep":1,"us":1}
null
InChI=1S/C48H84N14O14S2/c1-25(2)36(44(72)57-28(12-8-20-53-48(50)51)39(67)58-32(23-63)42(70)59-33(24-77)47(75)76)61-45(73)37(26(3)4)60-41(69)29(15-16-35(64)65)55-38(66)27(11-6-7-18-49)54-40(68)30(17-22-78-5)56-43(71)34-14-10-21-62(34)46(74)31-13-9-19-52-31/h25-34,36-37,52,63,77H,6-24,49H2,1-5H3,(H,54,68)(H,55,66)(H,56,7...
AHOCXMUZRMGLKJ-BXIWJQILSA-N
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O
C48H84N14O14S2
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-4-(methylsulfanyl)-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}butanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]...
null
null
null
InChI=1S/C19H17ClF2N2O/c1-10-8-13(21)4-6-15(10)18(25)17-12(3)23-19(20)24(17)16-7-5-14(22)9-11(16)2/h4-9,18,25H,1-3H3
AHOFQFKVAPOQBG-UHFFFAOYSA-N
CC1=C(C(O)C2=C(C)C=C(F)C=C2)N(C(Cl)=N1)C1=C(C)C=C(F)C=C1
C19H17ClF2N2O
null
null
[2-chloro-1-(4-fluoro-2-methylphenyl)-4-methyl-1H-imidazol-5-yl](4-fluoro-2-methylphenyl)methanol
null
null
null
InChI=1S/C13H18N2O4S/c1-3-5-11-14(10-4-2)20(18,19)13-8-6-12(7-9-13)15(16)17/h3,6-9H,1,4-5,10-11H2,2H3
AHOGOPLJPUOPFU-UHFFFAOYSA-N
CCCN(CCC=C)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
C13H18N2O4S
CCCN(CCC=C)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
N-but-3-enyl-4-nitro-N-propylbenzenesulfonamide
N-(but-3-en-1-yl)-4-nitro-N-propylbenzene-1-sulfonamide
null
null
null
InChI=1S/C16H12F3N3O3S2/c1-9-6-14(26-8-9)27(24,25)22-13(4-5-21-22)10-2-3-12(16(17,18)19)11(7-10)15(20)23/h2-8H,1H3,(H2,20,23)
AHOLEHFERRXQIN-UHFFFAOYSA-N
CC1=CSC(=C1)[S](=O)(=O)N1N=CC=C1C1=CC(C(N)=O)=C(C=C1)C(F)(F)F
C16H12F3N3O3S2
null
null
5-{1-[(4-methylthiophen-2-yl)sulfonyl]-1H-pyrazol-5-yl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C18H19F3N2O2/c1-11-13(3)23-16(12(2)17(11)24-4)10-25-22-9-14-5-7-15(8-6-14)18(19,20)21/h5-9H,10H2,1-4H3
AHOMLWQUKCFQRA-UHFFFAOYSA-N
COC1=C(C)C(C)=NC(CON=CC2=CC=C(C=C2)C(F)(F)F)=C1C
C18H19F3N2O2
null
null
[(4-methoxy-3,5,6-trimethylpyridin-2-yl)methoxy]({[4-(trifluoromethyl)phenyl]methylidene})amine
null
null
null
InChI=1S/C17H18N2O3S/c18-13-16-5-7-17(8-6-16)23(21,22)19-11-9-14-1-3-15(4-2-14)10-12-20/h1-8,19-20H,9-12H2
AHOPBYZAJOWOMY-UHFFFAOYSA-N
C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)C#N)CCO
C17H18N2O3S
C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)C#N)CCO
4-cyano-N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]benzenesulfonamide
4-cyano-N-{2-[4-(2-hydroxyethyl)phenyl]ethyl}benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001530","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0000362","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"us":1}
null
InChI=1S/C24H25ClFN5O3/c1-6-8-16-9-7-10-21(31-23(32)30(5)28-29-31)17(16)13-33-22-12-20(26)18(11-19(22)25)24(4)27-14(2)15(3)34-24/h6-12,15H,13H2,1-5H3
AHOQTGXPQUMHCG-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(F)=C(C=C1Cl)C1(C)OC(C)C(C)=N1
C24H25ClFN5O3
null
null
1-(2-{[2-chloro-5-fluoro-4-(2,4,5-trimethyl-2,5-dihydro-1,3-oxazol-2-yl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H41N11O2.ClH/c1-2-3-4-5-22(38)31-20-7-6-19(10-21(20)37)30-23-32-24(35-11-15(26)8-16(27)12-35)34-25(33-23)36-13-17(28)9-18(29)14-36;/h6-7,10,15-18,37H,2-5,8-9,11-14,26-29H2,1H3,(H,31,38)(H,30,32,33,34);1H/t15-,16+,17-,18+;
AHORXYCZBLEIGS-IGNMZOCRSA-N
CCCCCC(=O)NC1=C(C=C(C=C1)NC2=NC(=NC(=N2)N3C[C@@H](C[C@@H](C3)N)N)N4C[C@@H](C[C@@H](C4)N)N)O.Cl
C25H42ClN11O2
CCCCCC(=O)NC1=C(C=C(C=C1)NC2=NC(=NC(=N2)N3CC(CC(C3)N)N)N4CC(CC(C4)N)N)O.Cl
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]hexanamide;hydrochloride
N-[4-({4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl}amino)-2-hydroxyphenyl]hexanamide hydrochloride
null
null
null
InChI=1S/C24H20O5S/c1-16-6-10-18(11-7-16)28-24(25)22-15-14-21-20(22)4-3-5-23(21)30(26,27)29-19-12-8-17(2)9-13-19/h3-13,15H,14H2,1-2H3
AHOUVROORPDXJV-UHFFFAOYSA-N
CC1=CC=C(C=C1)OC(=O)C2=CCC3=C2C=CC=C3S(=O)(=O)OC4=CC=C(C=C4)C
C24H20O5S
CC1=CC=C(C=C1)OC(=O)C2=CCC3=C2C=CC=C3S(=O)(=O)OC4=CC=C(C=C4)C
(4-methylphenyl) 4-(4-methylphenoxy)sulfonyl-3H-indene-1-carboxylate
4-methylphenyl 7-[(4-methylphenoxy)sulfonyl]-1H-indene-3-carboxylate
{"alternativeParents":["CHEMONTID:0000021","CHEMONTID:0002237","CHEMONTID:0004742","CHEMONTID:0001091","CHEMONTID:0001178","CHEMONTID:0001157","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002319","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C26H23F3N6O2/c1-16-5-3-7-20(13-16)34(12-4-6-19-8-10-22(30)33-32-19)25(37)21-9-11-24(36)35(21)23-15-18(26(27,28)29)14-17(2)31-23/h3,5,7-8,10,13-15,21H,9,11-12H2,1-2H3,(H2,30,33)/t21-/m0/s1
AHOWFRDUYSGYOU-NRFANRHFSA-N
CC1=CC(=CC=C1)N(CC#CC2=NN=C(C=C2)N)C(=O)[C@@H]3CCC(=O)N3C4=NC(=CC(=C4)C(F)(F)F)C
C26H23F3N6O2
CC1=CC(=CC=C1)N(CC#CC2=NN=C(C=C2)N)C(=O)C3CCC(=O)N3C4=NC(=CC(=C4)C(F)(F)F)C
(2S)-N-[3-(6-aminopyridazin-3-yl)prop-2-ynyl]-N-(3-methylphenyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
(2S)-N-[3-(6-aminopyridazin-3-yl)prop-2-yn-1-yl]-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-N-(3-methylphenyl)-5-oxopyrrolidine-2-carboxamide
null
null
null
InChI=1S/C26H29ClN4O3S/c1-6-17-13-19(24-18(7-2)15-35-25(24)27)11-12-22(17)33-14-20-21(31-26(32)30(5)28-29-31)9-8-10-23(20)34-16(3)4/h8-13,15-16H,6-7,14H2,1-5H3
AHOWZRLRZWOWKT-UHFFFAOYSA-N
CCC1=CSC(Cl)=C1C1=CC(CC)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C26H29ClN4O3S
null
null
1-(2-{[4-(2-chloro-4-ethylthiophen-3-yl)-2-ethylphenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H23NO7/c1-27(26(31)34-4)22(24(29)32-2)23(25(30)33-3)28-20-13-9-8-12-19(20)18(16-21(28)35-27)15-14-17-10-6-5-7-11-17/h5-13,16,21H,1-4H3/t21-,27-/m0/s1
AHPBVDDEYPJFNT-VBWXNMPFSA-N
[H][C@@]12O[C@](C)(C(=O)OC)C(C(=O)OC)=C(N1C1=CC=CC=C1C(=C2)C#CC1=CC=CC=C1)C(=O)OC
C27H23NO7
null
null
1,2,3-trimethyl (3S,4aS)-3-methyl-6-(2-phenylethynyl)-3H,4aH-[1,3]oxazino[3,2-a]quinoline-1,2,3-tricarboxylate
null
null
null
InChI=1S/C23H23F2N7O4/c1-13-11-20(27-31(13)18-9-10-19(36-22(24)25)26-21(18)34-3)35-12-16-15(14-7-8-14)5-4-6-17(16)32-23(33)30(2)28-29-32/h4-6,9-11,14,22H,7-8,12H2,1-3H3
AHPCIRDPSZUNNM-UHFFFAOYSA-N
COC1=C(C=CC(OC(F)F)=N1)N1N=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1C
C23H23F2N7O4
null
null
1-{3-cyclopropyl-2-[({1-[6-(difluoromethoxy)-2-methoxypyridin-3-yl]-5-methyl-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H24ClF3N4O6S2/c1-42(36,37)40-20-4-2-3-17(27)24(20)21-12-18(33-39-21)19-14-41-25(32-19)15-6-9-34(10-7-15)23(35)13-38-22-11-16(5-8-31-22)26(28,29)30/h2-5,8,11,14-15,21H,6-7,9-10,12-13H2,1H3
AHPCIWGVZOLRBA-UHFFFAOYSA-N
CS(=O)(=O)OC1=C(C(=CC=C1)Cl)C2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)COC5=NC=CC(=C5)C(F)(F)F
C26H24ClF3N4O6S2
CS(=O)(=O)OC1=C(C(=CC=C1)Cl)C2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)COC5=NC=CC(=C5)C(F)(F)F
[3-chloro-2-[3-[2-[1-[2-[4-(trifluoromethyl)pyridin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
3-chloro-2-(3-{2-[1-(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}acetyl)piperidin-4-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,2-oxazol-5-yl)phenyl methanesulfonate
null
null
null
InChI=1S/C21H19ClINO5S/c1-11-9-17(22)16(10-15(11)13-5-7-14(23)8-6-13)21(24(27)28)18(25)12(2)30(29)20(3,4)19(21)26/h5-10,12H,1-4H3
AHPDULONFQWXKF-UHFFFAOYSA-N
CC1C(=O)C(C2=CC(=C(C)C=C2Cl)C2=CC=C(I)C=C2)(C(=O)C(C)(C)[S]1=O)[N](=O)=O
C21H19ClINO5S
null
null
4-{4-chloro-4'-iodo-6-methyl-[1,1'-biphenyl]-3-yl}-2,2,6-trimethyl-4-nitro-1λ⁴-thiane-1,3,5-trione
null
null
null
InChI=1S/C34H28N6O2/c1-38-26-14-23-19-9-5-7-13-25(19)37-31(23)32(38)27-15-22-18-8-4-6-12-24(18)36-30(22)29(40(27)28(26)16-35)17-39-33(41)20-10-2-3-11-21(20)34(39)42/h2-13,26-29,32,36-37H,14-15,17H2,1H3/t26-,27-,28-,29-,32-/m0/s1
AHPJAFFSLHFMFE-GSJYHJNZSA-N
CN1[C@H]2CC3=C([C@@H]1[C@@H]4CC5=C([C@@H](N4[C@H]2C#N)CN6C(=O)C7=CC=CC=C7C6=O)NC8=CC=CC=C58)NC9=CC=CC=C39
C34H28N6O2
CN1[C@@H]2c3[nH]c4ccccc4c3C[C@H]1[C@H](C#N)N1[C@@H](CN3C(=O)c4ccccc4C3=O)c3[nH]c4ccccc4c3C[C@@H]21
(1S,2S,13S,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-27-methyl-11,14,25,27-tetrazaheptacyclo[14.10.1.02,14.04,12.05,10.018,26.019,24]heptacosa-4(12),5,7,9,18(26),19,21,23-octaene-15-carbonitrile
(1S,2S,13S,15R,16S)-13-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-27-methyl-11,14,25,27-tetraazaheptacyclo[14.10.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]heptacosa-4(12),5,7,9,18(26),19,21,23-octaene-15-carbonitrile
null
null
null
InChI=1S/C17H14F6N2O2/c1-25(13-5-3-2-4-6-13)24-14(26)11-7-9-12(10-8-11)15(27,16(18,19)20)17(21,22)23/h2-10,27H,1H3,(H,24,26)
AHPMBBCYOKAKHG-UHFFFAOYSA-N
CN(NC(=O)C1=CC=C(C=C1)C(O)(C(F)(F)F)C(F)(F)F)C1=CC=CC=C1
C17H14F6N2O2
null
null
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N'-methyl-N'-phenylbenzohydrazide
null
null
null
InChI=1S/C16H14N2O5/c19-18(20)11-4-5-15(17-10-11)23-14-3-1-2-13-12(14)6-7-16(13)21-8-9-22-16/h1-5,10H,6-9H2
AHPPXSVHPPZYCY-UHFFFAOYSA-N
C1CC2(C3=C1C(=CC=C3)OC4=NC=C(C=C4)[N+](=O)[O-])OCCO2
C16H14N2O5
C1CC2(C3=C1C(=CC=C3)OC4=NC=C(C=C4)[N+](=O)[O-])OCCO2
5-nitro-2-spiro[1,3-dioxolane-2,1'-2,3-dihydroindene]-4'-yloxypyridine
2-{2',3'-dihydrospiro[1,3-dioxolane-2,1'-indene]oxy}-5-nitropyridine
{"alternativeParents":["CHEMONTID:0000027","CHEMONTID:0004612","CHEMONTID:0004472","CHEMONTID:0000089","CHEMONTID:0001316","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003865","CHEMONTID:000027...
null
null
InChI=1S/C35H62N10O14S/c1-8-15(4)25(43-29(52)19(9-14(2)3)40-33(56)26(17(6)47)44-28(51)16(5)38-24(50)11-36)32(55)41-21(12-46)31(54)39-20(10-23(37)49)30(53)45-27(18(7)48)34(57)42-22(13-60)35(58)59/h14-22,25-27,46-48,60H,8-13,36H2,1-7H3,(H2,37,49)(H,38,50)(H,39,54)(H,40,56)(H,41,55)(H,42,57)(H,43,52)(H,44,51)(H,45,53)(H,5...
AHPSJFYITQFLDS-UFINSGGOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(O)=O
C35H62N10O14S
null
null
(2R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-(2-aminoacetamido)propanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C18H21F5N4O/c1-2-3-4-13-10-14(17(28)25-8-6-16(19)20)26-27(13)11-12-5-7-24-15(9-12)18(21,22)23/h5,7,9-10,16H,2-4,6,8,11H2,1H3,(H,25,28)
AHPSMRUJYGYVMG-UHFFFAOYSA-N
CCCCC1=CC(=NN1CC1=CC=NC(=C1)C(F)(F)F)C(=O)NCCC(F)F
C18H21F5N4O
null
null
5-butyl-N-(3,3-difluoropropyl)-1-{[2-(trifluoromethyl)pyridin-4-yl]methyl}-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C21H26N2O4/c1-3-13-11-23(2)9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3-/t15-,17+,19+,20+,21+,23+/m1/s1
AHPUGTDAOMLACC-MZOQCDDLSA-N
C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@H]1[C@@]3(CO)C(=O)[O-])O)NC5=CC=CC=C45)C
C21H26N2O4
CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)[O-])O)NC5=CC=CC=C45)C
(1S,9R,10S,12R,13E,15S,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
(1S,9R,10S,12R,13E,15S,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,4,6-trien-15-ium-18-carboxylate
null
null
null
InChI=1S/C24H27N5O5/c1-5-21(23(28-34-7-3)18-12-14-20(15-13-18)33-17-25)27-26-16-19-10-8-9-11-22(19)29(31-4)24(30)32-6-2/h8-16H,5-7H2,1-4H3/b26-16+,27-21+,28-23+
AHPVBOYUAHDNFI-AVJQYRNRSA-N
CCO\N=C(\C(\CC)=N\N=C\C1=C(C=CC=C1)N(OC)C(=O)OCC)/C1=CC=C(OC#N)C=C1
C24H27N5O5
null
null
4-[(1E,2E)-2-[(E)-2-({2-[(ethoxycarbonyl)(methoxy)amino]phenyl}methylidene)hydrazin-1-ylidene]-1-(ethoxyimino)butyl]phenyl cyanate
null
null
null
InChI=1S/C21H20N8O12S3.3Na/c30-8-22-19-25-20(23-9-31)27-21(26-19)24-16-13(43(36,37)38)6-5-10-7-14(44(39,40)41)17(18(32)15(10)16)29-28-11-3-1-2-4-12(11)42(33,34)35;;;/h1-7,30-32H,8-9H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H3,22,23,24,25,26,27);;;
AHQAPGSECLVCDU-UHFFFAOYSA-N
[Na].[Na].[Na].OCNC1=NC(NC2=C(C=CC3=C2C(O)=C(N=NC2=C(C=CC=C2)[S](O)(=O)=O)C(=C3)[S](O)(=O)=O)[S](O)(=O)=O)=NC(NCO)=N1
C21H20N8Na3O12S3
null
null
1-({4,6-bis[(hydroxymethyl)amino]-1,3,5-triazin-2-yl}amino)-8-hydroxy-7-[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,6-disulfonic acid trisodium
null
null
null
InChI=1S/C25H28N2O2S/c1-19-6-10-23(11-7-19)30(28,29)27-16-13-22(14-17-27)26-15-12-21-9-8-20-4-2-3-5-24(20)25(21)18-26/h2-11,22H,12-18H2,1H3
AHQBDQVGFNTXER-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CCC(CC1)N1CCC2=CC=C3C=CC=CC3=C2C1
C25H28N2O2S
null
null
4-{1H,2H,3H,4H-benzo[h]isoquinolin-2-yl}-1-(4-methylbenzenesulfonyl)piperidine
null
null
null
InChI=1S/C16H15NO3/c1-11(2)16(19)20-10-15(18)17-14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,1,10H2,2H3,(H,17,18)
AHQBGICHBQJQIR-UHFFFAOYSA-N
CC(=C)C(=O)OCC(=O)NC1=CC=CC2=CC=CC=C21
C16H15NO3
CC(=C)C(=O)OCC(=O)NC1=CC=CC2=CC=CC=C21
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-methylprop-2-enoate
[(naphthalen-1-yl)carbamoyl]methyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C23H28N2O4/c1-4-5-18-12-15(2)19(16(3)13-18)20-21(26)23(8-10-24(28)11-9-23)25(22(20)27)29-14-17-6-7-17/h12-13,17,26,28H,6-11,14H2,1-3H3
AHQDKTWYIWPDHH-UHFFFAOYSA-N
CC#CC1=CC(C)=C(C2=C(O)C3(CCN(O)CC3)N(OCC3CC3)C2=O)C(C)=C1
C23H28N2O4
null
null
1-(cyclopropylmethoxy)-3-[2,6-dimethyl-4-(prop-1-yn-1-yl)phenyl]-4,8-dihydroxy-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C34H34N6O5/c1-34(2,3)45-33(43)36-30(32(42)35-24-14-16-27(17-15-24)39-37-25-10-6-4-7-11-25)22-23-31(41)44-29-20-18-28(19-21-29)40-38-26-12-8-5-9-13-26/h4-21,30H,22-23H2,1-3H3,(H,35,42)(H,36,43)/b39-37+,40-38+/t30-/m0/s1
AHQFMAHQBWTPMO-OFVWXGHHSA-N
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OC1=CC=C(C=C1)\N=N\C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1
C34H34N6O5
null
null
4-[(E)-2-phenyldiazen-1-yl]phenyl (4S)-4-{[(tert-butoxy)carbonyl]amino}-4-({4-[(E)-2-phenyldiazen-1-yl]phenyl}carbamoyl)butanoate
null
null
null
InChI=1S/C34H45N7O9/c1-18(2)12-25(30(45)41-28(34(49)50)15-22-16-36-17-37-22)38-31(46)26(13-20-4-8-23(43)9-5-20)39-32(47)27(40-33(48)29(35)19(3)42)14-21-6-10-24(44)11-7-21/h4-11,16-19,25-29,42-44H,12-15,35H2,1-3H3,(H,36,37)(H,38,46)(H,39,47)(H,40,48)(H,41,45)(H,49,50)/t19-,25+,26+,27+,28+,29+/m1/s1
AHQJOAQJJODZHU-YQEJDYIASA-N
null
C34H45N7O9
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-(1H-imidazol-4-yl)propanoic acid
null
{"ca":1}
null
InChI=1S/C15H14N2O2/c18-10-12-5-3-4-11(8-12)9-17-15(19)13-6-1-2-7-14(13)16-17/h1-8,16,18H,9-10H2
AHQKGDZCDSKFNZ-UHFFFAOYSA-N
OCC1=CC=CC(CN2NC3=CC=CC=C3C2=O)=C1
C15H14N2O2
null
null
2-{[3-(hydroxymethyl)phenyl]methyl}-2,3-dihydro-1H-indazol-3-one
null
null
null
InChI=1S/C15H15Cl2N3O5/c16-5-2-1-3-6(17)11(5)20-14(25)19-7-4-15(18,13(23)24)10-8(7)9(10)12(21)22/h1-3,7-10H,4,18H2,(H,21,22)(H,23,24)(H2,19,20,25)/t7-,8-,9-,10-,15-/m0/s1
AHQLRBRUISEQPD-DMRFWATBSA-N
[H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)NC1=C(Cl)C=CC=C1Cl)C(O)=O
C15H15Cl2N3O5
[H]C12C(C(O)=O)C1([H])C(N)(CC2NC(=O)NC1=C(Cl)C=CC=C1Cl)C(O)=O
(1S,2S,4S,5R,6S)-2-amino-4-[(2,6-dichlorophenyl)carbamoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
(1S,2S,4S,5R,6S)-2-amino-4-{[(2,6-dichlorophenyl)carbamoyl]amino}bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
null
null
null
InChI=1S/C35H34ClFN6O3/c1-24(44)43-15-13-42(14-16-43)17-18-46-41-33(11-7-25-5-6-25)26-9-12-34-31(19-26)35(39-23-38-34)40-29-10-8-27(32(36)21-29)22-45-30-4-2-3-28(37)20-30/h2-4,8-10,12,19-21,23,25H,5-6,13-18,22H2,1H3,(H,38,39,40)/b41-33+
AHQMSIVHDMRBDO-ZSJGZSGZSA-N
CC(=O)N1CCN(CCO\N=C(/C#CC2CC2)C2=CC3=C(C=C2)N=CN=C3NC2=CC(Cl)=C(COC3=CC(F)=CC=C3)C=C2)CC1
C35H34ClFN6O3
null
null
1-[4-(2-{[(Z)-{1-[4-({3-chloro-4-[(3-fluorophenoxy)methyl]phenyl}amino)quinazolin-6-yl]-3-cyclopropylprop-2-yn-1-ylidene}amino]oxy}ethyl)piperazin-1-yl]ethan-1-one
null
null
null
InChI=1S/C73H111N23O22/c1-38(71(117)118)85-60(106)49(25-26-58(103)104)90-62(108)45(13-5-7-27-74)87-61(107)46(14-6-8-28-75)88-65(111)51(32-40-17-21-42(99)22-18-40)92-66(112)50(31-39-11-3-2-4-12-39)93-68(114)53(34-56(77)101)95-69(115)54(35-57(78)102)94-67(113)52(33-41-19-23-43(100)24-20-41)91-63(109)48(16-10-30-84-73(81)...
AHQOZHUQMQANPC-HXIIDHNLSA-N
C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)C(O)=O
C73H111N23O22
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-3-phenylpropanamido...
null
null
null
InChI=1S/C21H18F5N7O2S/c1-3-18-27-11-28-32(18)12-7-8-16(14(9-12)21(24,25)26)35-10-13-15(33-20(34)31(2)29-30-33)5-4-6-17(13)36-19(22)23/h4-9,11,19H,3,10H2,1-2H3
AHQRDQIUYUZIQT-UHFFFAOYSA-N
CCC1=NC=NN1C1=CC(=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C21H18F5N7O2S
null
null
1-{3-[(difluoromethyl)sulfanyl]-2-{[4-(5-ethyl-1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null