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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H22BrF6NOS/c1-4-26(5-2)16(27)15(28-9-8-17(21,22)18(23,24)25)11(3)12-6-7-13(19)14(20)10-12/h6-7,10-11,15H,4-5,8-9H2,1-3H3
AITHHRYQAWECIW-UHFFFAOYSA-N
CCN(CC)C(=O)C(SCCC(F)(F)C(F)(F)F)C(C)C1=CC(F)=C(Br)C=C1
C18H22BrF6NOS
null
null
3-(4-bromo-3-fluorophenyl)-N,N-diethyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]butanamide
null
null
null
InChI=1S/C7H6F8O3/c8-5(9,7(13,14)15)1-2-17-4(16)18-3-6(10,11)12/h1-3H2
AITHQTSNWFXXPB-UHFFFAOYSA-N
FC(F)(F)COC(=O)OCCC(F)(F)C(F)(F)F
C7H6F8O3
null
null
3,3,4,4,4-pentafluorobutyl 2,2,2-trifluoroethyl carbonate
null
null
null
InChI=1S/C22H29N5O4S/c1-11-18-17(12(2)28)21(29)27(18)19(22(30)31)20(11)32-15-7-14(25-10-15)8-16(23)26-9-13-3-5-24-6-4-13/h3-6,11-12,14-15,17-18,25,28H,7-10H2,1-2H3,(H2,23,26)(H,30,31)/t11-,12-,14+,15+,17-,18-/m1/s1
AITKJKMWICOPMP-USYVXLEZSA-N
[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@H](CC(=N)NCC4=CC=NC=C4)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O
C22H29N5O4S
[H]C12C(C)C(SC3CNC(CC(=N)NCC4=CC=NC=C4)C3)=C(N1C(=O)C2([H])C(C)O)C(O)=O
null
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[(3S,5R)-5-({N-[(pyridin-4-yl)methyl]carbamimidoyl}methyl)pyrrolidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C22H25F2NO4S2/c1-6-15-17(25-20(30-15)13-11-12(23)9-10-14(13)24)16-18(26)21(4,5)31(28,29)22(7-2,8-3)19(16)27/h9-11,27H,6-8H2,1-5H3
AITKVKXTWGTZMD-UHFFFAOYSA-N
CCC1=C(N=C(S1)C1=C(F)C=CC(F)=C1)C1=C(O)C(CC)(CC)[S](=O)(=O)C(C)(C)C1=O
C22H25F2NO4S2
null
null
4-[2-(2,5-difluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-6,6-diethyl-5-hydroxy-2,2-dimethyl-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H/i3D
AITNMTXHTIIIBB-WFVSFCRTSA-N
[2H]C1=CC(=CC=C1F)Br
C6H4BrF
C1=CC(=CC=C1F)Br
4-bromo-2-deuterio-1-fluorobenzene
1-bromo-4-fluoro(3-²H)benzene
null
null
null
InChI=1S/C25H21F3N4O/c1-3-32-14-12-22(31-32)18-11-10-17(15-16(18)2)19-7-4-5-9-21(19)30-24(33)23-20(25(26,27)28)8-6-13-29-23/h4-15H,3H2,1-2H3,(H,30,33)
AITNYRFTYBWWAK-UHFFFAOYSA-N
CCN1C=CC(=N1)C1=C(C)C=C(C=C1)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC=C1
C25H21F3N4O
null
null
N-[4'-(1-ethyl-1H-pyrazol-3-yl)-3'-methyl-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C14H17NO3S/c1-10(2)9-18-13(16)7-8-15-11-5-3-4-6-12(11)19-14(15)17/h3-6,10H,7-9H2,1-2H3
AITUEVRVXPRHDK-UHFFFAOYSA-N
CC(C)COC(=O)CCN1C(=O)SC2=CC=CC=C12
C14H17NO3S
null
null
2-methylpropyl 3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanoate
null
null
null
InChI=1S/C24H26F2N6O4/c1-16-13-17(19-9-10-31(27-19)11-12-35-15-23(25)26)7-8-21(16)36-14-18-20(5-4-6-22(18)34-3)32-24(33)30(2)28-29-32/h4-10,13,23H,11-12,14-15H2,1-3H3
AITXIHLRQDMSDM-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=NN(CCOCC(F)F)C=C1
C24H26F2N6O4
null
null
1-{2-[(4-{1-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrazol-3-yl}-2-methylphenoxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H23FN6/c1-13-16-6-4-8-27(15-5-3-7-26(2)12-15)20(16)25-24-18(13)19-17(21)9-14(10-22)11-23-19/h9,11,15H,3-8,12H2,1-2H3
AITYFCGUPYQKTH-UHFFFAOYSA-N
CC1=C2CCCN(C2=NN=C1C3=C(C=C(C=N3)C#N)F)C4CCCN(C4)C
C20H23FN6
CC1=C2CCCN(C2=NN=C1C3=C(C=C(C=N3)C#N)F)C4CCCN(C4)C
5-fluoro-6-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]pyridine-3-carbonitrile
5-fluoro-6-[4-methyl-8-(1-methylpiperidin-3-yl)-5H,6H,7H,8H-pyrido[2,3-c]pyridazin-3-yl]pyridine-3-carbonitrile
null
null
null
InChI=1S/C24H24ClN3O3/c1-13-9-14(2)11-17(10-13)28-20(15-5-3-4-6-15)23(25)27-19(24(28)31)22(30)18(12-26)21(29)16-7-8-16/h9-11,15-16,29H,3-8H2,1-2H3
AIUDFRZTGTVYJX-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)N1C(=O)C(=NC(Cl)=C1C1CCCC1)C(=O)C(C#N)=C(O)C1CC1
C24H24ClN3O3
null
null
2-[6-chloro-5-cyclopentyl-4-(3,5-dimethylphenyl)-3-oxo-3,4-dihydropyrazine-2-carbonyl]-3-cyclopropyl-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C22H20Cl2FN3O3/c1-12(29)21(22(30)31-2)20(28-27)10-16(13-3-6-15(25)7-4-13)17(11-26)14-5-8-18(23)19(24)9-14/h3-9,16-17,21H,10,27H2,1-2H3
ANEQCZANPIUQIL-UHFFFAOYSA-N
COC(=O)C(C(C)=O)C(CC(C(C#N)C1=CC(Cl)=C(Cl)C=C1)C1=CC=C(F)C=C1)=NN
C22H20Cl2FN3O3
null
null
methyl 2-acetyl-6-cyano-6-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hydrazinylidenehexanoate
null
null
null
InChI=1S/C15H15NO3/c1-18-16(14-10-6-3-7-11-14)15(17)19-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
ANEQZCJWUQAZKO-UHFFFAOYSA-N
CON(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2
C15H15NO3
CON(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2
benzyl N-methoxy-N-phenylcarbamate
benzyl N-methoxy-N-phenylcarbamate
null
{"ca":1,"ep":1}
null
InChI=1S/C16H32O2S2/c1-3-5-7-8-9-10-12-14-18-16(19)20-15-17-13-11-6-4-2/h3-15H2,1-2H3
ANERLLSJEBOWSE-UHFFFAOYSA-N
CCCCCCCCCOC(=S)SCOCCCCC
C16H32O2S2
null
null
1-({[(nonyloxy)methanethioyl]sulfanyl}methoxy)pentane
null
null
null
InChI=1S/C14H10BrNS/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-8H,10H2
ANETXMNWGGUXLC-UHFFFAOYSA-N
C1=CC=C(C=C1)CSC2=C(C=CC(=C2)Br)C#N
C14H10BrNS
C1=CC=C(C=C1)CSC2=C(C=CC(=C2)Br)C#N
2-benzylsulfanyl-4-bromobenzonitrile
null
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0001098","CHEMONTID:0003863","CHEMONTID:0001029","CHEMONTID:0003260","CHEMONTID:0000362","CHEMONTID:0004557","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Benzonitrile","Aryl thioether","Thiophenol ether","Bromobenzene","Halobenzen...
null
null
InChI=1S/C27H29N5O2Si/c1-35(2,3)12-11-34-18-32-17-23(27(33)30-22-9-10-24-21(13-22)16-29-31-24)26-25(32)14-20(15-28-26)19-7-5-4-6-8-19/h4-10,13-17H,11-12,18H2,1-3H3,(H,29,31)(H,30,33)
ANEUSMYWWLGPSV-UHFFFAOYSA-N
C[Si](C)(C)CCOCN1C=C(C(=O)NC2=CC=C3NN=CC3=C2)C2=NC=C(C=C12)C1=CC=CC=C1
C27H29N5O2Si
null
null
N-(1H-indazol-5-yl)-6-phenyl-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
null
null
null
InChI=1S/C46H27N5/c1-2-14-31(15-3-1)46-47-38-27-25-30-24-26-37(41-36-20-8-9-23-39(36)51(46)42(38)40(30)41)45-49-43(34-21-10-16-28-12-4-6-18-32(28)34)48-44(50-45)35-22-11-17-29-13-5-7-19-33(29)35/h1-27H
ANEVTLKJEOLDTK-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC2=C3N1C1=CC=CC=C1C1=C(C=CC(C=C2)=C31)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2
C46H27N5
null
null
17-[4,6-bis(naphthalen-1-yl)-1,3,5-triazin-2-yl]-9-phenyl-8,10-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁹.0¹⁴,¹⁸]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
null
null
null
InChI=1S/C24H29FN4O7S/c1-12(2)8-17(22(32)28-16(23(33)34)10-20(30)31)29(3)11-14-5-7-19(37-14)24(35)36-18-6-4-13(21(26)27)9-15(18)25/h4-7,9,12,16-17H,8,10-11H2,1-3H3,(H3,26,27)(H,28,32)(H,30,31)(H,33,34)/t16-,17-/m0/s1
ANEXNSIWQCOUFR-IRXDYDNUSA-N
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N(C)CC1=CC=C(S1)C(=O)OC2=C(C=C(C=C2)C(=N)N)F
C24H29FN4O7S
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1
(2S)-2-[[(2S)-2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methylpentanoyl]amino]butanedioic acid
(2S)-2-[(2S)-2-[({5-[(4-carbamimidoyl-2-fluorophenoxy)carbonyl]thiophen-2-yl}methyl)(methyl)amino]-4-methylpentanamido]butanedioic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004317","CHEMONTID:0003451","CHEMONTID:0004148","CHEMONTID:0002309","CHEMONTID:0002319","CHEMONTID:0002017","CHEMONTID:0004742","CHEMONTID:0003481","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001...
{"us":1}
null
InChI=1S/C12H16O2/c1-7(2)12(14-8(3)13)11-9-5-4-6-10(9)11/h4-5,9-11H,6H2,1-3H3/t9-,10+,11+/m1/s1
ANFJDTLWYMBUNV-RNEOENCQSA-N
[H][C@]12CC=C[C@@]1([H])[C@@H]2C(OC(C)=O)=C(C)C
C12H16O2
[H]C12CC=CC1([H])C2C(OC(C)=O)=C(C)C
null
1-[(1R,5S,6R)-bicyclo[3.1.0]hex-2-en-6-yl]-2-methylprop-1-en-1-yl acetate
null
null
null
InChI=1S/C19H20ClNO3S/c1-4-13-18(16-14(22)9-24-15(5-2)17(16)23)25-19(21-13)12-7-6-11(20)8-10(12)3/h6-8,15,23H,4-5,9H2,1-3H3
ANFSENAEMOEGQH-UHFFFAOYSA-N
CCC1OCC(=O)C(C2=C(CC)N=C(S2)C2=C(C)C=C(Cl)C=C2)=C1O
C19H20ClNO3S
null
null
4-[2-(4-chloro-2-methylphenyl)-4-ethyl-1,3-thiazol-5-yl]-6-ethyl-5-hydroxy-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C42H50N4O12.2Na/c1-15(2)27-23-11-17(5)29(35(49)31(23)25(33(47)37(27)51)13-43-19(7)39(53)45-21(9)41(55)56)30-18(6)12-24-28(16(3)4)38(52)34(48)26(32(24)36(30)50)14-44-20(8)40(54)46-22(10)42(57)58;;/h11-16,19-22,43-44,49-52H,1-10H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58);;
ANFZGYGJNPUKMY-UHFFFAOYSA-N
[Na].[Na].CC(C)C1=C(O)C(=O)C(=CNC(C)C(=O)NC(C)C(O)=O)C2=C(O)C(=C(C)C=C12)C1=C(C)C=C2C(C(C)C)=C(O)C(=O)C(=CNC(C)C(=O)NC(C)C(O)=O)C2=C1O
C42H50N4Na2O12
[Na].[Na].CC(C)C1=C(O)C(=O)C(=CNC(C)C(=O)NC(C)C(O)=O)C2=C(O)C(=C(C)C=C12)C1=C(C)C=C2C(C(C)C)=C(O)C(=O)C(=CNC(C)C(=O)NC(C)C(O)=O)C2=C1O
null
2-{2-[({8'-[({1-[(1-carboxyethyl)carbamoyl]ethyl}amino)methylidene]-1,1',6,6'-tetrahydroxy-3,3'-dimethyl-7,7'-dioxo-5,5'-bis(propan-2-yl)-7H,7'H,8H,8'H-[2,2'-binaphthalen]-8-ylidene}methyl)amino]propanamido}propanoic acid disodium
null
null
null
InChI=1S/C23H23N5O3/c1-2-27-20(12-13-26-27)31-23(30)19-15-25-21(17-10-8-16(14-24)9-11-17)28(22(19)29)18-6-4-3-5-7-18/h8-13,15,18H,2-7H2,1H3
ANFZOQUUGREXLB-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(C2CCCCC2)C1=O)C1=CC=C(C=C1)C#N
C23H23N5O3
null
null
1-ethyl-1H-pyrazol-5-yl 2-(4-cyanophenyl)-1-cyclohexyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C50H30N4OS/c1-2-15-47-40(13-1)41-19-16-38(29-48(41)56-47)34-10-3-8-32(25-34)36-18-21-45-43(27-36)50(23-22-31-7-5-14-44-49(31)54(50)53-52-44)42-20-17-37(28-46(42)55-45)33-9-4-11-35(26-33)39-12-6-24-51-30-39/h1-30H
ANGADDPFIQQXDV-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2(C=CC3=CC=CC4=C3N2N=N4)C2=CC=C(C=C12)C1=CC(=CC=C1)C1=CN=CC=C1)C1=CC(=CC=C1)C1=CC=C2C(SC3=CC=CC=C23)=C1
C50H30N4OS
null
null
3'-[3-(pyridin-3-yl)phenyl]-7'-(3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl)-2,3,4-triazaspiro[tricyclo[6.3.1.0⁴,¹²]dodecane-5,9'-xanthene]-1(12),2,6,8,10-pentaene
null
null
null
InChI=1S/C23H22N2O/c1-2-17-8-7-9-18(14-17)24-15-19(26)16-25-22-12-5-3-10-20(22)21-11-4-6-13-23(21)25/h2-14,19,24,26H,1,15-16H2
ANGALTMDPQNYGA-UHFFFAOYSA-N
OC(CNC1=CC(C=C)=CC=C1)CN1C2=CC=CC=C2C2=CC=CC=C12
C23H22N2O
null
null
1-(9H-carbazol-9-yl)-3-[(3-ethenylphenyl)amino]propan-2-ol
null
null
null
InChI=1S/C26H32F3NOS2/c1-4-6-7-13-20(12-5-2)33-25(30-22-15-9-10-16-23(22)31-3)18-19-32-24-17-11-8-14-21(24)26(27,28)29/h8-11,14-20H,4-7,12-13H2,1-3H3/b19-18+,30-25?
ANGFGDYKTAADHD-AAQDZTMPSA-N
CCCCCC(CCC)SC(\C=C\SC1=C(C=CC=C1)C(F)(F)F)=NC1=C(OC)C=CC=C1
C26H32F3NOS2
null
null
(2E)-N-(2-methoxyphenyl)-1-(nonan-4-ylsulfanyl)-3-{[2-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C13H23IO3/c1-5-6-12(13(14)11(2)3)9-17-10-16-8-7-15-4/h5,11H,1,6-10H2,2-4H3/b13-12-
ANGFXZYQQXQCKH-SEYXRHQNSA-N
COCCOCOC\C(CC=C)=C(/I)C(C)C
C13H23IO3
COCCOCOCC(CC=C)=C(I)C(C)C
null
1-({[(2Z)-2-(1-iodo-2-methylpropylidene)pent-4-en-1-yl]oxy}methoxy)-2-methoxyethane
null
null
null
InChI=1S/C26H35N5O7/c1-26(2,3)20(14-18-8-6-5-7-9-18)22(33)37-23(21(32)29(4)35)38-25(34)31-12-11-30(24(31)28-17-27)15-19-10-13-36-16-19/h5-9,19-20,23,35H,10-16H2,1-4H3/b28-24+
ANGKGXMAWZFZHB-ZZIIXHQDSA-N
CN(O)C(=O)C(OC(=O)C(CC1=CC=CC=C1)C(C)(C)C)OC(=O)N1CCN(CC2CCOC2)\C1=N/C#N
C26H35N5O7
null
null
[(2E)-2-(cyanoimino)-3-[(oxolan-3-yl)methyl]imidazolidine-1-carbonyloxy][hydroxy(methyl)carbamoyl]methyl 2-benzyl-3,3-dimethylbutanoate
null
null
null
InChI=1S/C16H6Br2F8N4O/c17-9-3-10(18)30(29-9)11-7(15(21,22)23)1-2-8(16(24,25)26)12(11)31-14-27-4-6(5-28-14)13(19)20/h1-5,13H
ANGPPRLLVMIKOH-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N3N=C(Br)C=C3Br)C(=CC=C2C(F)(F)F)C(F)(F)F)N=C1
C16H6Br2F8N4O
null
null
2-[2-(3,5-dibromo-1H-pyrazol-1-yl)-3,6-bis(trifluoromethyl)phenoxy]-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C19H11BrFN/c20-16-8-6-15(7-9-16)18-11-13(12-22)10-17(19(18)21)14-4-2-1-3-5-14/h1-11H
ANGRUDIXCJOCPY-UHFFFAOYSA-N
FC1=C(C=C(C=C1C1=CC=CC=C1)C#N)C1=CC=C(Br)C=C1
C19H11BrFN
FC1=C(C=C(C=C1C1=CC=CC=C1)C#N)C1=CC=C(Br)C=C1
null
4'-bromo-6-fluoro-5-phenyl-[1,1'-biphenyl]-3-carbonitrile
null
null
null
InChI=1S/C18H22O7/c1-6-9-11(24-13(6)20)12(19)17-8-5-7(16(2,3)4)10(17)14(21)25-18(9,17)15(22)23-8/h7-8,10-12,14,19,21H,5H2,1-4H3/t7-,8-,10-,11-,12?,14+,17-,18-/m1/s1
ANGTVMYBJWGFDY-BUSBXNOESA-N
[H][C@@]12OC(=O)C(C)=C1[C@@]13O[C@H](O)[C@@]4([H])[C@@H](C[C@@]([H])(OC1=O)[C@@]34C2O)C(C)(C)C
C18H22O7
[H]C12OC(=O)C(C)=C1C13OC(O)C4([H])C(CC([H])(OC1=O)C34C2O)C(C)(C)C
null
(1S,6R,8R,9S,10R,12R,16S)-10-tert-butyl-7,16-dihydroxy-3-methyl-5,13,15-trioxapentacyclo[7.5.2.0¹,⁸.0²,⁶.0⁸,¹²]hexadec-2-ene-4,14-dione
null
null
null
InChI=1S/C19H13ClINO2S/c20-13-3-1-11(2-4-13)12-9-16(23)18-17(10-12)24-19(25-18)22-15-7-5-14(21)6-8-15/h1-8,12H,9-10H2/b22-19-
ANGVPTQKOYYJGJ-QOCHGBHMSA-N
ClC1=CC=C(C=C1)C1CC2=C(S\C(O2)=N/C2=CC=C(I)C=C2)C(=O)C1
C19H13ClINO2S
null
null
(2Z)-6-(4-chlorophenyl)-2-[(4-iodophenyl)imino]-4,5,6,7-tetrahydro-2H-1,3-benzoxathiol-4-one
null
null
null
InChI=1S/C28H23ClN2O2S/c1-28(2,32)27-18-23(31(30-27)22-14-8-7-13-21(22)29)26-17-16-25(34-26)20-12-6-9-15-24(20)33-19-10-4-3-5-11-19/h3-18,32H,1-2H3
ANGXDZPDPCSUTN-UHFFFAOYSA-N
CC(C)(C1=NN(C(=C1)C2=CC=C(S2)C3=CC=CC=C3OC4=CC=CC=C4)C5=CC=CC=C5Cl)O
C28H23ClN2O2S
CC(C)(C1=NN(C(=C1)C2=CC=C(S2)C3=CC=CC=C3OC4=CC=CC=C4)C5=CC=CC=C5Cl)O
2-[1-(2-chlorophenyl)-5-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
2-[1-(2-chlorophenyl)-5-[5-(2-phenoxyphenyl)thiophen-2-yl]-1H-pyrazol-3-yl]propan-2-ol
{"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001099","CHEMONTID:0003481","CHEMONTID:0001030","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"...
{"ca":1,"jp":1,"tw":2,"us":2}
null
InChI=1S/C21H24O11/c1-10(22)27-9-18-20(30-13(4)25)21(31-14(5)26)19(32-18)16-7-6-15(28-11(2)23)8-17(16)29-12(3)24/h6-8,18-21H,9H2,1-5H3/t18-,19+,20-,21+/m1/s1
ANGZALVMDFOOFD-MHTWAQMVSA-N
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)C2=C(C=C(C=C2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
C21H24O11
CC(=O)OCC1C(C(C(O1)C2=C(C=C(C=C2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4-diacetyloxyphenyl)oxolan-2-yl]methyl acetate
[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[2,4-bis(acetyloxy)phenyl]oxolan-2-yl]methyl acetate
null
null
null
InChI=1S/C40H71N11O15/c1-6-21(4)32(39(64)51-33(22(5)52)40(65)66)50-37(62)26(17-30(57)58)48-35(60)24(12-8-10-16-42)46-28(54)19-44-34(59)23(11-7-9-15-41)47-38(63)31(20(2)3)49-36(61)25(13-14-29(55)56)45-27(53)18-43/h20-26,31-33,52H,6-19,41-43H2,1-5H3,(H,44,59)(H,45,53)(H,46,54)(H,47,63)(H,48,60)(H,49,61)(H,50,62)(H,51,64)...
ANHBMLYRNNURAQ-ZYZYEUFGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C40H71N11O15
null
null
(4S)-4-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-(2-aminoacetamido)butanoic acid
null
null
null
InChI=1S/C18H16F6N2O3/c1-3-6-29-16(28)12-8-25-14(11-4-5-13(19)10(2)7-11)26(15(12)27)9-17(20,21)18(22,23)24/h4-5,7-8H,3,6,9H2,1-2H3
ANHCBSMNTUQFGM-UHFFFAOYSA-N
CCCOC(=O)C1=CN=C(N(CC(F)(F)C(F)(F)F)C1=O)C1=CC(C)=C(F)C=C1
C18H16F6N2O3
null
null
propyl 2-(4-fluoro-3-methylphenyl)-6-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C24H33N3O8/c1-14-6-7-15(2)16(12-14)33-11-5-9-24(3,4)22(30)34-13-17-19(28)20(29)21(35-17)27-10-8-18(26-32)25-23(27)31/h6-8,10,12,17,19-21,28-29,32H,5,9,11,13H2,1-4H3,(H,25,26,31)/t17?,19-,20-,21-/m1/s1/i13D2
ANHGWBUPLRGOGV-PVFASLTGSA-N
[2H]C([2H])(OC(=O)C(C)(C)CCCOC1=C(C)C=CC(C)=C1)C1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO
C24H33N3O8
[2H]C([2H])(OC(=O)C(C)(C)CCCOC1=C(C)C=CC(C)=C1)C1OC(C(O)C1O)N1C=CC(NC1=O)=NO
null
[(3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyimino)-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl](²H₂)methyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
null
null
null
InChI=1S/C24H42O6/c1-3-5-7-11-15-21(25)19-23(27)29-17-13-9-10-14-18-30-24(28)20-22(26)16-12-8-6-4-2/h3-20H2,1-2H3
ANHIMXARKVENSQ-UHFFFAOYSA-N
CCCCCCC(=O)CC(=O)OCCCCCCOC(=O)CC(=O)CCCCCC
C24H42O6
null
null
6-[(3-oxononanoyl)oxy]hexyl 3-oxononanoate
null
null
null
InChI=1S/C14H21N3O2/c1-8(16-17-15)12(13(18)19)14-5-9-2-10(6-14)4-11(3-9)7-14/h8-12H,2-7H2,1H3,(H,18,19)/t8-,9?,10?,11?,12+,14?/m1/s1
ANHOEWKQMRFZED-SPLXJGTJSA-N
C[C@@H](N=[N+]=[N-])[C@@H](C(O)=O)C12CC3CC(CC(C3)C1)C2
C14H21N3O2
null
null
(2S,3R)-2-(adamantan-1-yl)-3-azidobutanoic acid
null
null
null
InChI=1S/C22H26N2O4/c1-15-5-7-17(8-6-15)19(12-21(25)28-10-9-26-3)20(13-23)18-11-16(2)22(27-4)24-14-18/h5-8,11,14,19-20H,9-10,12H2,1-4H3/t19-,20-/m0/s1
ANHPDLVSWQZXPU-PMACEKPBSA-N
COCCOC(=O)C[C@H]([C@@H](C#N)C1=CN=C(OC)C(C)=C1)C1=CC=C(C)C=C1
C22H26N2O4
null
null
2-methoxyethyl (3R,4R)-4-cyano-4-(6-methoxy-5-methylpyridin-3-yl)-3-(4-methylphenyl)butanoate
null
null
null
InChI=1S/C18H18IN3OS/c1-18(2,21-3)11-6-4-10(5-7-11)17-22-15-13(16(20)23)8-12(19)9-14(15)24-17/h4-9,21H,1-3H3,(H2,20,23)
ANHWHLSLUBFDTK-UHFFFAOYSA-N
CNC(C)(C)C1=CC=C(C=C1)C1=NC2=C(C=C(I)C=C2S1)C(N)=O
C18H18IN3OS
null
null
6-iodo-2-{4-[2-(methylamino)propan-2-yl]phenyl}-1,3-benzothiazole-4-carboxamide
null
null
null
InChI=1S/C21H19N3O5S/c1-27-18-12-5-8-29-19(12)20(28-2)17(26)16(18)15(25)9-13(14(10-22)21(23)30)11-3-6-24-7-4-11/h3-8,13-14,26H,9H2,1-2H3,(H2,23,30)
ANHXGXAKCMFMMZ-UHFFFAOYSA-N
COC1=C2OC=CC2=C(OC)C(C(=O)CC(C(C#N)C(N)=S)C2=CC=NC=C2)=C1O
C21H19N3O5S
COC1=C2OC=CC2=C(OC)C(C(=O)CC(C(C#N)C(N)=S)C2=CC=NC=C2)=C1O
null
2-cyano-5-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-5-oxo-3-(pyridin-4-yl)pentanethioamide
null
null
null
InChI=1S/C20H23FN4O4/c1-13(2)28-11-14-8-9-15(10-19(14)27-4)29-12-16-17(21)6-5-7-18(16)25-20(26)24(3)22-23-25/h5-10,13H,11-12H2,1-4H3
ANHXQLAMRRUKDN-UHFFFAOYSA-N
COC1=C(COC(C)C)C=CC(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)=C1
C20H23FN4O4
null
null
1-[3-fluoro-2-({3-methoxy-4-[(propan-2-yloxy)methyl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H42N2O3/c1-21(2)15-12-16-22(3,4)25(21)28-19-11-9-10-14-20(27)29-26-23(5,6)17-13-18-24(26,7)8/h9-11,14H,12-13,15-19H2,1-8H3/b11-9+,14-10+
ANHYBXYAVBSSRX-LRGIMLIUSA-N
CC1(CCCC(N1OC/C=C/C=C/C(=O)ON2C(CCCC2(C)C)(C)C)(C)C)C
C24H42N2O3
CC1(CCCC(N1OCC=CC=CC(=O)ON2C(CCCC2(C)C)(C)C)(C)C)C
(2,2,6,6-tetramethylpiperidin-1-yl) (2E,4E)-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexa-2,4-dienoate
2,2,6,6-tetramethylpiperidin-1-yl (2E,4E)-6-[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]hexa-2,4-dienoate
{"alternativeParents":["CHEMONTID:0000158","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000195","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substituents":["Piperidine"...
null
null
InChI=1S/C20H48N8.5ClH.Co/c1-27(2,3)19-13-21-7-10-24-16-20(28(4,5)6,17-25-11-8-22-14-19)18-26-12-9-23-15-19;;;;;;/h21-26H,7-18H2,1-6H3;5*1H;/q+2;;;;;;+3/p-5
ANICLXFIYLGNQT-UHFFFAOYSA-I
C[N+](C)(C)C12C[NH]3CC[NH]4CC5(C[NH]6CC[NH](C1)[Co+3]3461[NH](CC[NH]1C5)C2)[N+](C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
C20H48Cl5CoN8
[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].C[N+](C)(C)C12C[NH]3CC[NH]4CC5(C[NH]6CC[NH](C1)[Co+3]3461[NH](CC[NH]1C5)C2)[N+](C)(C)C
null
null
null
null
null
InChI=1S/C19H24BrCl2F3N2O/c1-6-12-8-15(13(20)9-14(12)26-10-27(4)5)28-16(19(23,24)25)17(7-2)11(3)18(17,21)22/h8-11,16H,6-7H2,1-5H3
ANIDIAOOFJIJNA-UHFFFAOYSA-N
CCC1=C(C=C(Br)C(OC(C(F)(F)F)C2(CC)C(C)C2(Cl)Cl)=C1)N=CN(C)C
C19H24BrCl2F3N2O
null
null
N'-{5-bromo-4-[1-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-2,2,2-trifluoroethoxy]-2-ethylphenyl}-N,N-dimethylmethanimidamide
null
null
null
InChI=1S/C23H22BrClN4O3S/c1-5-14-7-6-8-19(29-23(30)28(3)26-27-29)16(14)11-31-20-10-18(25)15(9-13(20)2)17-12-32-22(24)21(17)33-4/h6-10,12H,5,11H2,1-4H3
ANIPBNTXMXDJGN-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=COC(Br)=C2SC)C(Cl)=C1
C23H22BrClN4O3S
null
null
1-[2-({4-[5-bromo-4-(methylsulfanyl)furan-3-yl]-5-chloro-2-methylphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H28N4O7/c1-26(2)18(30)7-6-17-24-11-14(21(32)20-15(28)4-3-5-16(20)29)22(33)27(17)13-8-9-23(10-13)25-12-19(31)34-23/h11,13,25,28H,3-10,12H2,1-2H3
ANISIJPOAPQUQH-UHFFFAOYSA-N
CN(C)C(=O)CCC1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1C1CCC2(C1)NCC(=O)O2
C23H28N4O7
null
null
3-[5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-6-oxo-1-{2-oxo-1-oxa-4-azaspiro[4.4]nonan-7-yl}-1,6-dihydropyrimidin-2-yl]-N,N-dimethylpropanamide
null
null
null
InChI=1S/C22H22S2/c1-3-17-23-21(19-11-7-5-8-12-19)15-16-22(24-18-4-2)20-13-9-6-10-14-20/h3-16H,1-2,17-18H2/b21-15-,22-16-
ANIUVGYDXBGRRB-BMJUYKDLSA-N
C=CCS\C(=C/C=C(\SCC=C)C1=CC=CC=C1)C1=CC=CC=C1
C22H22S2
null
null
[(1Z,3Z)-4-phenyl-1,4-bis(prop-2-en-1-ylsulfanyl)buta-1,3-dien-1-yl]benzene
null
null
null
InChI=1S/C24H23N5O5/c1-3-4-22(26-27-23-14-13-21(28(31)32)15-24(23)29(33)34)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25-16(2)30/h5-15,27H,3-4H2,1-2H3,(H,25,30)
ANIUWDSOOSBRDC-UHFFFAOYSA-N
CCCC(=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O)C1=CC=C(C=C1)C1=CC=C(NC(C)=O)C=C1
C24H23N5O5
null
null
N-(4'-{1-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]butyl}-[1,1'-biphenyl]-4-yl)acetamide
null
null
null
InChI=1S/C19H22N4O3/c1-4-13-10-19(25-3)21-11-16(13)23-9-8-18(22-23)26-12-14-15(20)6-5-7-17(14)24-2/h5-11H,4,12,20H2,1-3H3
ANIWYZTVPMRVOZ-UHFFFAOYSA-N
CCC1=CC(OC)=NC=C1N1C=CC(OCC2=C(OC)C=CC=C2N)=N1
C19H22N4O3
null
null
2-({[1-(4-ethyl-6-methoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-methoxyaniline
null
null
null
InChI=1S/C12H13N3O3S/c1-8(16)13-12-14-15(9(2)17)11(19(12)18)10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H,13,14,16)/t11-,19+/m0/s1
ANIXYFBALLIDPI-JEOXALJRSA-N
CC(=O)NC1=NN([C@H](C2=CC=CC=C2)[S@]1=O)C(C)=O
C12H13N3O3S
CC(=O)NC1=NN(C(C2=CC=CC=C2)S1=O)C(C)=O
null
N-[(1R,5S)-4-acetyl-1-oxo-5-phenyl-4,5-dihydro-1λ⁴,3,4-thiadiazol-2-yl]acetamide
null
null
null
InChI=1S/C59H38N4/c1-4-16-39(17-5-1)40-30-32-43(33-31-40)57-60-58(62-59(61-57)53-38-45-22-10-11-23-47(45)50-24-12-13-25-51(50)53)44-34-36-46(37-35-44)63-54-29-15-26-48(41-18-6-2-7-19-41)55(54)52-28-14-27-49(56(52)63)42-20-8-3-9-21-42/h1-38H
ANJBOIQDYZSFNJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)N1C2=CC=CC(=C2C2=CC=CC(=C12)C1=CC=CC=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C59H38N4
null
null
9-[4-(4-{[1,1'-biphenyl]-4-yl}-6-(phenanthren-9-yl)-1,3,5-triazin-2-yl)phenyl]-1,5-diphenyl-9H-carbazole
null
null
null
InChI=1S/C19H10F3IN2O2/c1-2-10-5-11(6-16(23)17(10)22)18-14(8-25(9-26)24-18)19(27)13-7-12(20)3-4-15(13)21/h1,3-8,26H,9H2
ANJCDALYPXRRAR-UHFFFAOYSA-N
OCN1C=C(C(=O)C2=C(F)C=CC(F)=C2)C(=N1)C1=CC(C#C)=C(F)C(I)=C1
C19H10F3IN2O2
OCN1C=C(C(=O)C2=C(F)C=CC(F)=C2)C(=N1)C1=CC(C#C)=C(F)C(I)=C1
null
[4-(2,5-difluorobenzoyl)-3-(3-ethynyl-4-fluoro-5-iodophenyl)-1H-pyrazol-1-yl]methanol
null
null
null
InChI=1S/C36H39N3O11/c1-4-46-32(42)27(17-16-25-12-6-5-7-13-25)38-24(3)30(40)39-22-10-14-28(39)33(43)49-36(45)50-35(48-31(41)26-18-20-37-21-19-26)34(44)47-29-15-9-8-11-23(29)2/h5-9,11-13,15,18-21,24,27-28,35,38H,4,10,14,16-17,22H2,1-3H3/t24-,27+,28-,35?/m0/s1
ANJCNFVQIQXHAB-MXFNNERESA-N
CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(=O)OC(OC(=O)C1=CC=NC=C1)C(=O)OC1=C(C)C=CC=C1
C36H39N3O11
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1CCCC1C(=O)OC(=O)OC(OC(=O)C1=CC=NC=C1)C(=O)OC1=C(C)C=CC=C1
null
ethyl (2R)-2-{[(2S)-1-[(2S)-2-[({[2-(2-methylphenoxy)-2-oxo-1-(pyridine-4-carbonyloxy)ethoxy]carbonyl}oxy)carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino}-4-phenylbutanoate
null
null
null
InChI=1S/C14H15BrClNO3/c1-3-20-13(19)14(4-5-14)12(18)17-11-7-10(16)9(15)6-8(11)2/h6-7H,3-5H2,1-2H3,(H,17,18)
ANJCXGNETQFRHI-UHFFFAOYSA-N
CCOC(=O)C1(CC1)C(=O)NC1=C(C)C=C(Br)C(Cl)=C1
C14H15BrClNO3
CCOC(=O)C1(CC1)C(=O)NC2=CC(=C(C=C2C)Br)Cl
ethyl 1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylate
ethyl 1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylate
{"alternativeparents":["CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0001099","CHEMONTID:0001098","CHEMONTID:0002524","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":1}
null
InChI=1S/C17H22F3NO4S/c1-4-13(24-16(22)21-10-12(3)26-5-2)11-23-14-7-6-8-15(9-14)25-17(18,19)20/h5-9,12-13H,2,4,10-11H2,1,3H3,(H,21,22)
ANJDUHBRTHQRGS-UHFFFAOYSA-N
CCC(COC1=CC=CC(OC(F)(F)F)=C1)OC(=O)NCC(C)SC=C
C17H22F3NO4S
null
null
1-[3-(trifluoromethoxy)phenoxy]butan-2-yl N-[2-(ethenylsulfanyl)propyl]carbamate
null
null
null
InChI=1S/C7H8N2O2S/c8-7(12)9-4-1-5(10)3-6(11)2-4/h1-3,10-11H,(H3,8,9,12)
ANJHGNXZNFXDSD-UHFFFAOYSA-N
C1=C(C=C(C=C1O)O)NC(=S)N
C7H8N2O2S
C1=C(C=C(C=C1O)O)NC(=S)N
(3,5-dihydroxyphenyl)thiourea
(3,5-dihydroxyphenyl)thiourea
null
null
null
InChI=1S/C48H31NOS/c1-3-12-32(13-4-1)33-24-26-36(27-25-33)49(38-28-29-42-41-18-7-8-23-45(41)51-46(42)31-38)37-17-9-16-35(30-37)40-20-11-22-44-43-21-10-19-39(47(43)50-48(40)44)34-14-5-2-6-15-34/h1-31H/i2D,5D,6D,9D,14D,15D
ANJIDQMPQAGOFN-VTHYGQMWSA-N
[2H]C1=CC(=CC(=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=C2OC3=C(C=CC=C3C2=CC=C1)C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H]
C48H31NOS
[2H]C1=CC(=CC(=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=C2OC3=C(C=CC=C3C2=CC=C1)C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H]
null
N-{[1,1'-biphenyl]-4-yl}-N-(3-{10-[(2,3,4,5,6-²H₅)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}(5-²H)phenyl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C27H38ClN3O4S/c1-19(2)16-25(30-27(33)29-22-8-10-23(11-9-22)36(3,34)35)26(32)18-31-14-12-20(13-15-31)17-21-6-4-5-7-24(21)28/h4-11,19-20,25-26,32H,12-18H2,1-3H3,(H2,29,30,33)
ANJJMKOCBXSJRM-UHFFFAOYSA-N
CC(C)CC(NC(=O)NC1=CC=C(C=C1)[S](C)(=O)=O)C(O)CN1CCC(CC2=C(Cl)C=CC=C2)CC1
C27H38ClN3O4S
null
null
1-(1-{4-[(2-chlorophenyl)methyl]piperidin-1-yl}-2-hydroxy-5-methylhexan-3-yl)-3-(4-methanesulfonylphenyl)urea
null
null
null
InChI=1S/C15H23NO2S/c1-11(2)10-13(4)14(5)16-19(17,18)15-8-6-12(3)7-9-15/h6-9,13-14,16H,1,10H2,2-5H3/t13-,14-/m1/s1
ANJLNJMNVZQNCY-ZIAGYGMSSA-N
CC1=CC=C(C=C1)S(=O)(=O)N[C@H](C)[C@H](C)CC(=C)C
C15H23NO2S
CC1=CC=C(C=C1)S(=O)(=O)NC(C)C(C)CC(=C)C
N-[(2R,3R)-3,5-dimethylhex-5-en-2-yl]-4-methylbenzenesulfonamide
N-[(2R,3R)-3,5-dimethylhex-5-en-2-yl]-4-methylbenzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004517","intermediateNodes":["CHEMONTID:0003276"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic com...
null
null
InChI=1S/C18H26O3S2/c1-3-4-5-6-7-8-9-10-12-21-15-16-14(11-13-22-16)23-17(15)18(19)20-2/h11,13H,3-10,12H2,1-2H3
ANJMLULQGWLTNS-UHFFFAOYSA-N
CCCCCCCCCCOC1=C(SC2=C1SC=C2)C(=O)OC
C18H26O3S2
null
null
methyl 3-(decyloxy)thieno[3,2-b]thiophene-2-carboxylate
null
null
null
InChI=1S/C20H17IN6OS/c1-11-8-9-29-17(11)19(28)24-16-7-5-4-6-14(16)15-10-22-20(25-18(15)21)27-13(3)23-12(2)26-27/h4-10H,1-3H3,(H,24,28)
ANJNVNYEPVVWGY-UHFFFAOYSA-N
CC1=NN(C(C)=N1)C1=NC=C(C(I)=N1)C1=C(NC(=O)C2=C(C)C=CS2)C=CC=C1
C20H17IN6OS
null
null
N-{2-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-4-iodopyrimidin-5-yl]phenyl}-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C13H20N2O3/c1-3-18-10-4-9-14(2)11-12-5-7-13(8-6-12)15(16)17/h5-8H,3-4,9-11H2,1-2H3
ANJPUVURROXNEV-UHFFFAOYSA-N
CCOCCCN(C)CC1=CC=C(C=C1)[N](=O)=O
C13H20N2O3
CCOCCCN(C)CC1=CC=C(C=C1)[N+](=O)[O-]
3-ethoxy-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine
(3-ethoxypropyl)(methyl)[(4-nitrophenyl)methyl]amine
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0004612","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0001167","CHEMONTID:0004557","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000036","...
{"de":1,"ep":3,"us":4,"wo":3}
null
InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m1/s1
ANJTVLIZGCUXLD-BDAKNGLRSA-N
[H][C@]12CNC[C@]([H])(C1)C1=CC=CC(=O)N1C2
C11H14N2O
[H]C12CNCC([H])(C1)C1=CC=CC(=O)N1C2
null
(1S,9R)-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one
{"alternativeParents":["CHEMONTID:0001160","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002722","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":3,"wo":1}
null
InChI=1S/C18H19F3N2OS/c1-3-24-15-9-22-7-12(2)16(15)17(10-25-11-17)13-4-5-14(23-8-13)6-18(19,20)21/h4-5,7-9H,3,6,10-11H2,1-2H3
ANJVTJWMUSRWNT-UHFFFAOYSA-N
CCOC1=CN=CC(C)=C1C1(CSC1)C1=CN=C(CC(F)(F)F)C=C1
C18H19F3N2OS
null
null
3-ethoxy-5-methyl-4-{3-[6-(2,2,2-trifluoroethyl)pyridin-3-yl]thietan-3-yl}pyridine
null
null
null
InChI=1S/C44H56N8O12/c1-23(2)39(52-43(61)32-18-24-8-6-7-11-29(24)48-32)44(62)50-30(14-15-37(56)63-27-9-4-3-5-10-27)40(58)49-31(16-17-45)41(59)51-33(22-36(54)55)42(60)47-26-12-13-28-25(19-35(46)53)20-38(57)64-34(28)21-26/h6-8,11-13,20-21,23,27,30-33,39,48H,3-5,9-10,14-19,22,45H2,1-2H3,(H2,46,53)(H,47,60)(H,49,58)(H,50,6...
ANJVWIDRGPZZSN-LCBITFKISA-N
CC(C)[C@H](NC(=O)[C@@H]1CC2=CC=CC=C2N1)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(O)=O)C(=O)NC1=CC=C2C(CC(N)=O)=CC(=O)OC2=C1
C44H56N8O12
null
null
(3S)-3-[(2S)-4-amino-2-[(2S)-5-(cyclohexyloxy)-2-[(2S)-2-{[(2S)-2,3-dihydro-1H-indol-2-yl]formamido}-3-methylbutanamido]-5-oxopentanamido]butanamido]-3-{[4-(carbamoylmethyl)-2-oxo-2H-chromen-7-yl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C35H41ClN6O3/c1-39(2)35(45)42-15-14-25-8-5-9-32(29(25)23-42)40-16-18-41(19-17-40)34(44)31(20-24-10-12-28(36)13-11-24)38-33(43)30-21-26-6-3-4-7-27(26)22-37-30/h3-13,30-31,37H,14-23H2,1-2H3,(H,38,43)/t30-,31-/m1/s1
ANJWCPHAEQOVCV-FIRIVFDPSA-N
CN(C)C(=O)N1CCC2=CC=CC(N3CCN(CC3)C(=O)[C@@H](CC3=CC=C(Cl)C=C3)NC(=O)[C@H]3CC4=CC=CC=C4CN3)=C2C1
C35H41ClN6O3
CN(C)C(=O)N1CCC2=CC=CC(N3CCN(CC3)C(=O)C(CC3=CC=C(Cl)C=C3)NC(=O)C3CC4=CC=CC=C4CN3)=C2C1
null
8-{4-[(2R)-3-(4-chlorophenyl)-2-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}propanoyl]piperazin-1-yl}-N,N-dimethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
null
null
null
InChI=1S/C37H36Cl2F3N5O6S/c38-25-9-10-26(30(39)20-25)24-7-5-22(6-8-24)19-28(32(35(50)45-51)46-54(52,53)37(40,41)42)34(49)44-31-27-3-1-2-4-29(27)36(33(31)48)13-17-47(18-14-36)21-23-11-15-43-16-12-23/h1-12,15-16,20,28,31-33,46,48,51H,13-14,17-19,21H2,(H,44,49)(H,45,50)/t28-,31+,32+,33+/m1/s1
ANJYVPOJRGAGTM-UAMZLAIYSA-N
ONC(=O)[C@@H](N[S](=O)(=O)C(F)(F)F)[C@@H](CC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1)C(=O)N[C@@H]1[C@H](O)C2(CCN(CC3=CC=NC=C3)CC2)C2=CC=CC=C12
C37H36Cl2F3N5O6S
null
null
(2R,3S)-2-({2',4'-dichloro-[1,1'-biphenyl]-4-yl}methyl)-N'-hydroxy-N-[(2R,3S)-2-hydroxy-1'-[(pyridin-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-(trifluoromethanesulfonamido)butanediamide
null
null
null
InChI=1S/C24H19BrF2N6OS/c1-13-14(2)29-20(10-16(13)11-28)15-7-8-22(17(9-15)23(26)27)35-12-18-19(25)5-4-6-21(18)33-24(34)32(3)30-31-33/h4-10,23H,12H2,1-3H3
ANKBTSOHSLUBBP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C=C2)C2=CC(C#N)=C(C)C(C)=N2)C(F)F)C(Br)=CC=C1
C24H19BrF2N6OS
null
null
6-[4-({[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-3-(difluoromethyl)phenyl]-2,3-dimethylpyridine-4-carbonitrile
null
null
null
InChI=1S/C21H20ClN7O2/c1-13-9-24-28(11-13)20-8-17(22)19(10-23-20)31-12-16-15(14-6-7-14)4-3-5-18(16)29-21(30)27(2)25-26-29/h3-5,8-11,14H,6-7,12H2,1-2H3
ANKDIIHIUQOWBN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=C(C=C2Cl)N2C=C(C)C=N2)C(=CC=C1)C1CC1
C21H20ClN7O2
null
null
1-[2-({[4-chloro-6-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]oxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H29N9O3/c1-35(24(39)18-36-11-2-3-12-36)22-16-32-29(33-17-22)37-13-9-23-25(20-7-5-10-31-15-20)34-38(26(23)28(37)41)21-8-4-6-19(14-21)27(30)40/h4-8,10,14-17H,2-3,9,11-13,18H2,1H3,(H2,30,40)
ANKHYKMHZAKKKU-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=CN=C(N=C1)N1CCC2=C(N(N=C2C2=CN=CC=C2)C2=CC(=CC=C2)C(N)=O)C1=O
C29H29N9O3
null
null
3-(6-{5-[N-methyl-2-(pyrrolidin-1-yl)acetamido]pyrimidin-2-yl}-7-oxo-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl)benzamide
null
null
null
InChI=1S/C22H29FN2O5/c1-22(2,3)30-21(27)24-14-7-9-18(29-12-14)17(26)11-15-16(23)8-5-13-6-10-19(28-4)25-20(13)15/h5-6,8,10,14,17-18,26H,7,9,11-12H2,1-4H3,(H,24,27)/t14-,17-,18+/m1/s1
ANKHZORXDWJOAT-OLMNPRSZSA-N
[H][C@]1(CC[C@H](CO1)NC(=O)OC(C)(C)C)[C@H](O)CC1=C(F)C=CC2=C1N=C(OC)C=C2
C22H29FN2O5
null
null
tert-butyl N-[(3R,6S)-6-[(1R)-2-(7-fluoro-2-methoxyquinolin-8-yl)-1-hydroxyethyl]oxan-3-yl]carbamate
null
null
null
InChI=1S/C11H17NO5/c1-11(2,3)17-10(14)12-6(9(13)15-4)5-7-8(12)16-7/h6-8H,5H2,1-4H3/t6-,7-,8-/m0/s1
ANKNBQYVWWZLGR-FXQIFTODSA-N
[H][C@]12C[C@H](N(C(=O)OC(C)(C)C)[C@@]1([H])O2)C(=O)OC
C11H17NO5
null
null
2-tert-butyl 3-methyl (1S,3S,5S)-6-oxa-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
null
null
null
InChI=1S/C19H18N2O2/c1-2-23-19(22)18-17(16-11-7-4-8-12-16)20-14-21(18)13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3
ANKOZLMRUNSCAB-UHFFFAOYSA-N
CCOC(=O)C1=C(N=CN1CC2=CC=CC=C2)C3=CC=CC=C3
C19H18N2O2
CCOC(=O)C1=C(N=CN1CC2=CC=CC=C2)C3=CC=CC=C3
ethyl 3-benzyl-5-phenylimidazole-4-carboxylate
ethyl 1-benzyl-4-phenyl-1H-imidazole-5-carboxylate
{"alternativeParents":["CHEMONTID:0002529","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002327","intermediateNodes":["CHEMONTID:0002310"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C15H15F3N2O/c1-3-4-11-8-19-7-10(2)14(11)21-13-6-5-12(9-20-13)15(16,17)18/h5-9H,3-4H2,1-2H3
ANKSBESVOKGILX-UHFFFAOYSA-N
CCCC1=CN=CC(C)=C1OC1=CC=C(C=N1)C(F)(F)F
C15H15F3N2O
null
null
3-methyl-5-propyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}pyridine
null
null
null
InChI=1S/C24H29N3/c1-16(2)21-13-10-14-22(17(3)4)23(21)25-24(20-11-8-7-9-12-20)27-19(6)15-18(5)26-27/h7-17H,1-6H3/b25-24+
ANKVFZOCMVAHLX-OCOZRVBESA-N
CC(C)C1=CC=CC(C(C)C)=C1\N=C(\N1N=C(C)C=C1C)C1=CC=CC=C1
C24H29N3
null
null
(1E)-N-[2,6-bis(propan-2-yl)phenyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)-1-phenylmethanimine
null
null
null
InChI=1S/C14H9BrN4O3S/c1-21-9-4-17-14(18-5-9)22-11-2-8(7-20)3-16-12(11)10-6-19-23-13(10)15/h2-7H,1H3
ANKWCAOHNLRYBS-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC(C=O)=C2)C2=C(Br)SN=C2)N=C1
C14H9BrN4O3S
null
null
6-(5-bromo-1,2-thiazol-4-yl)-5-[(5-methoxypyrimidin-2-yl)oxy]pyridine-3-carbaldehyde
null
null
null
InChI=1S/C59H40N4O/c1-59(2)49-34-41(62(40-22-15-21-39(33-40)37-17-5-3-6-18-37)53-29-16-26-45-44-24-11-14-30-55(44)64-57(45)53)31-32-42(49)47-36-54-48(35-50(47)59)43-23-10-13-28-52(43)63(54)58-60-51-27-12-9-25-46(51)56(61-58)38-19-7-4-8-20-38/h3-36H,1-2H3
ANKYLISKEMWVNT-UHFFFAOYSA-N
CC1(C)C2=CC3=C(C=C2C2=CC=C(C=C12)N(C1=CC(=CC=C1)C1=CC=CC=C1)C1=C2OC4=CC=CC=C4C2=CC=C1)N(C1=CC=CC=C31)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1
C59H40N4O
null
null
N-{[1,1'-biphenyl]-3-yl}-11,11-dimethyl-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-5-(4-phenylquinazolin-2-yl)-5H,11H-indeno[1,2-b]carbazol-9-amine
null
null
null
InChI=1S/C20H15ClN4O6S/c1-12(23-30-2)14-10-6-7-11-15(14)25-20(27)16-17(31-32(25,28)29)18(21)22-24(19(16)26)13-8-4-3-5-9-13/h3-11H,1-2H3
ANKZPBGUTTZMNU-UHFFFAOYSA-N
CON=C(C)C1=C(C=CC=C1)N1C(=O)C2=C(O[S]1(=O)=O)C(Cl)=NN(C1=CC=CC=C1)C2=O
C20H15ClN4O6S
null
null
8-chloro-3-{2-[1-(methoxyimino)ethyl]phenyl}-6-phenyl-3H,4H,5H,6H-2λ⁶-pyridazino[4,5-e][1,2,3]oxathiazine-2,2,4,5-tetrone
null
null
null
InChI=1S/C17H22ClN7O7S/c1-8-17(2,3)31-13(23-32-8)11-12(14(30-6)22-25(11)4)33(27,28)24-16(26)21-15-19-9(18)7-10(20-15)29-5/h7-8H,1-6H3,(H2,19,20,21,24,26)
ANKZYPJIZIEOSB-UHFFFAOYSA-N
COC1=NN(C)C(=C1[S](=O)(=O)NC(=O)NC1=NC(Cl)=CC(OC)=N1)C1=NOC(C)C(C)(C)O1
C17H22ClN7O7S
null
null
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-{[3-methoxy-1-methyl-5-(5,5,6-trimethyl-5,6-dihydro-1,4,2-dioxazin-3-yl)-1H-pyrazol-4-yl]sulfonyl}urea
null
null
null
InChI=1S/C21H18FN7O2/c1-13-4-6-14(7-5-13)18-11-27(2)20(24-18)31-12-17-15(10-23)8-16(22)9-19(17)29-21(30)28(3)25-26-29/h4-9,11H,12H2,1-3H3
ANLBBNRHXFFLQM-UHFFFAOYSA-N
CN1C=C(N=C1OCC1=C(C=C(F)C=C1C#N)N1N=NN(C)C1=O)C1=CC=C(C)C=C1
C21H18FN7O2
null
null
5-fluoro-2-({[1-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]oxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C45H71NO11/c1-10-13-26(3)41-29(6)18-19-44(57-41)23-34-21-33(56-44)17-16-28(5)40(55-37-22-36(50-9)38(31(8)53-37)46-25-51-11-2)27(4)14-12-15-32-24-52-42-39(47)30(7)20-35(43(48)54-34)45(32,42)49/h12,14-16,20,26-27,29,31,33-42,46-47,49H,10-11,13,17-19,21-25H2,1-9H3/b14-12+,28-16+,32-15+/t26?,27-,29-,31-,33+,34-,35...
ANLDBJOKQTVFRY-CCPREURDSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@H](NCOCC)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C(C)CCC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C45H71NO11
null
null
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5R,6S)-5-[(ethoxymethyl)amino]-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(pentan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
null
null
null
InChI=1S/C24H27F3N6O3S/c1-13-10-16(20-14(2)11-23(4,5)37-29-20)15(3)28-21(13)35-12-17-18(33-22(34)32(6)30-31-33)8-7-9-19(17)36-24(25,26)27/h7-10,14H,11-12H2,1-6H3
ANLHDKCLXHWIRF-UHFFFAOYSA-N
CC1CC(C)(C)SN=C1C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)N=C1C
C24H27F3N6O3S
null
null
1-[2-({[3,6-dimethyl-5-(4,6,6-trimethyl-5,6-dihydro-4H-1,2-thiazin-3-yl)pyridin-2-yl]oxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H23ClO/c1-21(2)19(16-12-8-5-9-13-16)18(15-10-6-4-7-11-15)17(14-23-3)20(21)22/h4-13,17,20H,14H2,1-3H3
ANLJOFXVJYRJAW-UHFFFAOYSA-N
COCC1C(Cl)C(C)(C)C(=C1C1=CC=CC=C1)C1=CC=CC=C1
C21H23ClO
null
null
[4-chloro-5-(methoxymethyl)-3,3-dimethyl-2-phenylcyclopent-1-en-1-yl]benzene
null
null
null
InChI=1S/C10H10N2.BrH.HI/c1-3-9-10-4-2-6-12(10)8-7-11(9)5-1;;/h1-6H,7-8H2;2*1H/q+2;;/p-2
ANLKIKRYBCHZBY-UHFFFAOYSA-L
[Br-].[I-].C1C[N+]2=CC=CC2=C2C=CC=[N+]12
C10H10BrIN2
null
null
6λ⁵,9λ⁵-diazatricyclo[7.3.0.0²,⁶]dodeca-1,3,5,9,11-pentaene-6,9-bis(ylium) bromide iodide
null
null
null
InChI=1S/C19H22Cl2N4O4/c1-4-19(9-15(24-29-19)11-5-12(20)7-13(21)6-11)18(27)22-14-8-16(28-10-14)17(26)23-25(2)3/h5-8,14H,4,9-10H2,1-3H3,(H,22,27)(H,23,26)
ANLKVUZMGNYNLS-UHFFFAOYSA-N
CCC1(CC(=NO1)C1=CC(Cl)=CC(Cl)=C1)C(=O)NC1COC(=C1)C(=O)NN(C)C
C19H22Cl2N4O4
null
null
3-(3,5-dichlorophenyl)-N-[5-(N',N'-dimethylhydrazinecarbonyl)-2,3-dihydrofuran-3-yl]-5-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C21H20N8O4/c1-14-5-4-6-18(29-21(30)28(2)26-27-29)17(14)13-32-20(33-16-7-9-22-10-8-16)24-15-11-19(31-3)25-23-12-15/h4-12H,13H2,1-3H3
ANLMLXWRBQPESS-UHFFFAOYSA-N
COC1=CC(=CN=N1)N=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)OC1=CC=NC=C1
C21H20N8O4
null
null
1-[2-({[(6-methoxypyridazin-4-yl)imino](pyridin-4-yloxy)methoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C46H26O2/c1-2-14-37(35-25-34-20-19-27-7-5-15-39-42(27)44(34)41(26-35)47-39)36(13-1)32-11-3-9-30(23-32)31-10-4-12-33(24-31)38-22-21-29-18-17-28-8-6-16-40-43(28)45(29)46(38)48-40/h1-26H
ANLMUROGKUIYRT-UHFFFAOYSA-N
O1C2=CC=CC3=CC=C4C=C(C=C1C4=C23)C1=C(C=CC=C1)C1=CC=CC(=C1)C1=CC=CC(=C1)C1=C2OC3=CC=CC4=CC=C(C=C1)C2=C34
C46H26O2
O1C2=CC=CC3=CC=C4C=C(C=C1C4=C23)C1=C(C=CC=C1)C1=CC=CC(=C1)C1=CC=CC(=C1)C1=C2OC3=CC=CC4=CC=C(C=C1)C2=C34
null
3-[2-(3'-{15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaen-2-yl}-[1,1'-biphenyl]-3-yl)phenyl]-15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaene
null
null
null
InChI=1S/C36H38N2O3S3/c1-4-24-10-8-11-25(20-24)33-37-23-28(34(41)38(33)26-12-9-16-36(17-15-26)42-18-19-43-36)32(40)31-29(39)21-35(2,3)22-30(31)44-27-13-6-5-7-14-27/h1,5-8,10-11,13-14,20,23,26,30,39H,9,12,15-19,21-22H2,2-3H3
ANLNRIKAVKGNRA-UHFFFAOYSA-N
CC1(C)CC(SC2=CC=CC=C2)C(C(=O)C2=CN=C(N(C3CCCC4(CC3)SCCS4)C2=O)C2=CC(=CC=C2)C#C)=C(O)C1
C36H38N2O3S3
null
null
3-{1,4-dithiaspiro[4.6]undecan-8-yl}-2-(3-ethynylphenyl)-5-[2-hydroxy-4,4-dimethyl-6-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C60H60N2O4/c1-5-37-63-57-31-19-15-27-51(57)41-61(45(3)47-21-9-7-10-22-47)43-55-53-29-17-13-25-49(53)33-35-59(55)65-39-40-66-60-36-34-50-26-14-18-30-54(50)56(60)44-62(46(4)48-23-11-8-12-24-48)42-52-28-16-20-32-58(52)64-38-6-2/h5-36,45-46H,1-2,37-44H2,3-4H3/t45-,46-/m0/s1
ANLRLEXHEBMMPZ-ZYBCLOSLSA-N
C[C@H](N(CC1=C(OCC=C)C=CC=C1)CC1=C(OCCOC2=C(CN(CC3=C(OCC=C)C=CC=C3)[C@@H](C)C3=CC=CC=C3)C3=C(C=CC=C3)C=C2)C=CC2=C1C=CC=C2)C1=CC=CC=C1
C60H60N2O4
null
null
[(1S)-1-phenylethyl]({[2-(2-{[1-({[(1S)-1-phenylethyl]({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino}methyl)naphthalen-2-yl]oxy}ethoxy)naphthalen-1-yl]methyl}){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
null
null
null
InChI=1S/C24H32N2O8/c1-17(15-25-19(27)11-12-20(25)28)33-23(31)9-7-5-3-4-6-8-10-24(32)34-18(2)16-26-21(29)13-14-22(26)30/h11-14,17-18H,3-10,15-16H2,1-2H3
ANLRPGPGJXPRKR-UHFFFAOYSA-N
CC(CN1C(=O)C=CC1=O)OC(=O)CCCCCCCCC(=O)OC(C)CN1C(=O)C=CC1=O
C24H32N2O8
CC(CN1C(=O)C=CC1=O)OC(=O)CCCCCCCCC(=O)OC(C)CN2C(=O)C=CC2=O
bis[1-(2,5-dioxopyrrol-1-yl)propan-2-yl] decanedioate
1,10-bis[1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propan-2-yl] decanedioate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003203","CHEMONTID:0001658","CHEMONTID:0000346","CHEMONTID:0000091","CHEMONTID:0003033","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Fatty acid ester","Maleimide","Dicar...
{"ep":1,"us":3}
null
InChI=1S/C26H21Cl2F6N3O9S2/c1-3-4-5-6-7-8-17(41)45-22(23(47)44-11-16(39)40)46-24(42)35-21-20(48(43)26(32,33)34)18(12(2)38)36-37(21)19-14(27)9-13(10-15(19)28)25(29,30)31/h9-10,22H,3-6,11H2,1-2H3,(H,35,42)(H,39,40)
ANLUITBXLSFNJJ-UHFFFAOYSA-N
CCCCCC#CC(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(C)=O)[S](=O)C(F)(F)F)C(=S)OCC(O)=O
C26H21Cl2F6N3O9S2
null
null
2-({2-[({3-acetyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(oct-2-ynoyloxy)ethanethioyl}oxy)acetic acid
null
null
null
InChI=1S/C17H9Cl2F3N2O2/c18-10-4-11(19)6-12(5-10)25-15-13(20)2-1-3-14(15)26-17-23-7-9(8-24-17)16(21)22/h1-8,16H
ANLUSACUKQFTNO-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(OC3=CC(Cl)=CC(Cl)=C3)C(F)=CC=C2)N=C1
C17H9Cl2F3N2O2
null
null
2-[2-(3,5-dichlorophenoxy)-3-fluorophenoxy]-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C10H19NOS2/c1-10(2,3)8(12)6-7-14-9(13)11(4)5/h6-7H2,1-5H3
ANLWSSNPCDVZQH-UHFFFAOYSA-N
CN(C)C(=S)SCCC(=O)C(C)(C)C
C10H19NOS2
CC(C)(C)C(=O)CCSC(=S)N(C)C
(4,4-dimethyl-3-oxopentyl) N,N-dimethylcarbamodithioate
1-[(dimethylcarbamothioyl)sulfanyl]-4,4-dimethylpentan-3-one
{"alternativeparents":["CHEMONTID:0000118","CHEMONTID:0003260","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0003934","directparent":"CHEMONTID:0003936","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003936...
{"gb":1}
null
InChI=1S/C19H15Br2F4N5O/c1-9(27-19(31)14-11(17(22)23)3-2-5-26-14)7-10-8-12(20)15(16(21)28-10)30-6-4-13(29-30)18(24)25/h2-6,8-9,17-18H,7H2,1H3,(H,27,31)
ANLXINQLMGDNMA-UHFFFAOYSA-N
CC(CC1=NC(Br)=C(N2C=CC(=N2)C(F)F)C(Br)=C1)NC(=O)C1=C(C=CC=N1)C(F)F
C19H15Br2F4N5O
null
null
N-(1-{4,6-dibromo-5-[3-(difluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}propan-2-yl)-3-(difluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C25H34N2O5/c1-24(2,3)22(28)26-15-11-10-12-16(30-7)19(15)20-17(31-8)13-14-18(32-9)21(20)27-23(29)25(4,5)6/h10-14H,1-9H3,(H,26,28)(H,27,29)
ANLXLEVJZCCATE-UHFFFAOYSA-N
COC1=CC=C(OC)C(=C1NC(=O)C(C)(C)C)C1=C(NC(=O)C(C)(C)C)C=CC=C1OC
C25H34N2O5
null
null
N-[2'-(2,2-dimethylpropanamido)-3,6,6'-trimethoxy-[1,1'-biphenyl]-2-yl]-2,2-dimethylpropanamide
null
null
null
InChI=1S/C21H26Cl3NO5/c1-14(26)30-18-7-6-16-12-25(19(27)29-13-21(22,23)24)9-8-20(16,11-18)15-4-3-5-17(10-15)28-2/h3-5,10,16,18H,6-9,11-13H2,1-2H3/t16-,18+,20+/m0/s1
ANMAKJHVWFHAMQ-IGVDPCMASA-N
[H][C@@]12CC[C@H](C[C@]1(CCN(C2)C(=O)OCC(Cl)(Cl)Cl)C1=CC(OC)=CC=C1)OC(C)=O
C21H26Cl3NO5
[H]C12CCC(CC1(CCN(C2)C(=O)OCC(Cl)(Cl)Cl)C1=CC(OC)=CC=C1)OC(C)=O
null
2,2,2-trichloroethyl (4aS,6R,8aR)-6-(acetyloxy)-4a-(3-methoxyphenyl)-decahydroisoquinoline-2-carboxylate
null
null
null
InChI=1S/C14H7BrClFN2O2/c1-2-3-10(20)12-11(5-4-9(17)13(12)16)21-14-18-6-8(15)7-19-14/h1,4-7H,3H2
ANMBIKUPKWLIKX-UHFFFAOYSA-N
FC1=C(Cl)C(C(=O)CC#C)=C(OC2=NC=C(Br)C=N2)C=C1
C14H7BrClFN2O2
null
null
1-{6-[(5-bromopyrimidin-2-yl)oxy]-2-chloro-3-fluorophenyl}but-3-yn-1-one
null
null
null
InChI=1S/C21H17Cl5OS/c1-20(2)18(26)17(19(27)21(3,4)28-20)12-7-10(5-6-13(12)23)16-14(24)8-11(22)9-15(16)25/h5-9H,1-4H3
ANMFCCOEXOUNKV-UHFFFAOYSA-N
CC1(C)SC(C)(C)C(=O)C(=C1Cl)C1=CC(=CC=C1Cl)C1=C(Cl)C=C(Cl)C=C1Cl
C21H17Cl5OS
null
null
5-chloro-2,2,6,6-tetramethyl-4-{2',4,4',6'-tetrachloro-[1,1'-biphenyl]-3-yl}-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C28H37F2N5O/c1-8-20-11-12-31-35(20)23-14-19(13-22(16(2)3)24(23)17(4)5)15-34(21-9-10-21)28(36)25-18(6)33(7)32-26(25)27(29)30/h11-14,16-17,21,27H,8-10,15H2,1-7H3
ANMFPXZFADDVKP-UHFFFAOYSA-N
CCC1=CC=NN1C1=C(C(C)C)C(=CC(CN(C2CC2)C(=O)C2=C(C)N(C)N=C2C(F)F)=C1)C(C)C
C28H37F2N5O
CCC1=CC=NN1C1=C(C(C)C)C(=CC(CN(C2CC2)C(=O)C2=C(C)N(C)N=C2C(F)F)=C1)C(C)C
null
N-cyclopropyl-3-(difluoromethyl)-N-{[3-(5-ethyl-1H-pyrazol-1-yl)-4,5-bis(propan-2-yl)phenyl]methyl}-1,5-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H16F6N4O/c1-2-15-7-16(13-6-14(9-26-8-13)19(23,24)25)28-29(15)10-12-3-4-27-17(5-12)30-11-18(20,21)22/h3-9H,2,10-11H2,1H3
ANMFQJYWTZDOET-UHFFFAOYSA-N
CCC1=CC(=NN1CC1=CC=NC(OCC(F)(F)F)=C1)C1=CN=CC(=C1)C(F)(F)F
C19H16F6N4O
null
null
3-(5-ethyl-1-{[2-(2,2,2-trifluoroethoxy)pyridin-4-yl]methyl}-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyridine
null
null
null