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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/C20H18F3N5O2S/c21-15-6-12(5-11-1-4-17(29)26-18(11)15)16-3-2-14(31-16)9-27-10-25-28(20(27)30)8-13(7-24)19(22)23/h2-3,5-6,10H,1,4,7-9,24H2,(H,26,29)
ADXSPOCRKKBYFO-UHFFFAOYSA-N
C1CC(=O)NC2=C1C=C(C=C2F)C3=CC=C(S3)CN4C=NN(C4=O)CC(=C(F)F)CN
C20H18F3N5O2S
C1CC(=O)NC2=C1C=C(C=C2F)C3=CC=C(S3)CN4C=NN(C4=O)CC(=C(F)F)CN
6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
6-[5-({1-[2-(aminomethyl)-3,3-difluoroprop-2-en-1-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}methyl)thiophen-2-yl]-8-fluoro-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C24H27N3O5/c1-7-27-22(28)20(21(18(13-25)26-27)31-23(29)32-24(3,4)5)19-14(2)8-9-15-10-11-16(30-6)12-17(15)19/h10-12H,7-9H2,1-6H3
ADXWLNAOSKYDHV-UHFFFAOYSA-N
CCN1N=C(C#N)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(C)CCC2=CC=C(OC)C=C12
C24H27N3O5
null
null
tert-butyl 3-cyano-1-ethyl-5-(7-methoxy-2-methyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C28H30FNO4S/c1-2-34-24(33)15-20(32)14-19(31)12-13-22-25(16-8-10-18(29)11-9-16)26-21-4-3-5-23(21)35-28(26)30-27(22)17-6-7-17/h8-13,17,19-20,31-32H,2-7,14-15H2,1H3
ADYCXHJNJGRTRT-UHFFFAOYSA-N
CCOC(=O)CC(O)CC(O)C=CC1=C(N=C2SC3=C(CCC3)C2=C1C1=CC=C(F)C=C1)C1CC1
C28H30FNO4S
CCOC(=O)CC(O)CC(O)C=CC1=C(N=C2SC3=C(CCC3)C2=C1C1=CC=C(F)C=C1)C1CC1
null
ethyl 7-[10-cyclopropyl-12-(4-fluorophenyl)-7-thia-9-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),8,10-tetraen-11-yl]-3,5-dihydroxyhept-6-enoate
null
null
null
InChI=1S/C17H19ClN4O4/c1-3-6-14(23)25-13-9-10-21(2)17(24)22(13)16-20-19-15(26-16)11-7-4-5-8-12(11)18/h4-5,7-8,13H,3,6,9-10H2,1-2H3
ADYGPWSJAYZHRE-UHFFFAOYSA-N
CCCC(=O)OC1CCN(C)C(=O)N1C1=NN=C(O1)C1=C(Cl)C=CC=C1
C17H19ClN4O4
null
null
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl butanoate
null
null
null
InChI=1S/C9H18O/c1-7-4-3-5-9(6-7)8(2)10/h7-10H,3-6H2,1-2H3
ADYKWYVGRZVJBC-UHFFFAOYSA-N
CC1CCCC(C1)C(C)O
C9H18O
CC1CCCC(C1)C(C)O
1-(3-methylcyclohexyl)ethanol
1-(3-methylcyclohexyl)ethan-1-ol
{"alternativeParents":["CHEMONTID:0004150"],"directParent":"CHEMONTID:0001661","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Secondary alcohol","Hydrocarbon derivative","Aliphatic homomonocyclic compound"],"...
{"ca":3,"de":2,"ep":3,"gb":3,"us":3,"wo":1}
null
InChI=1S/C17H16O5S/c1-13-8-10-15(11-9-13)23(19,20)22-12-16(17(18)21-2)14-6-4-3-5-7-14/h3-12H,1-2H3/b16-12-
ADYOLWRIHDOGQR-VBKFSLOCSA-N
CC1=CC=C(C=C1)S(=O)(=O)O/C=C(/C2=CC=CC=C2)\C(=O)OC
C17H16O5S
CC1=CC=C(C=C1)S(=O)(=O)OC=C(C2=CC=CC=C2)C(=O)OC
methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-phenylprop-2-enoate
methyl (2Z)-3-[(4-methylbenzenesulfonyl)oxy]-2-phenylprop-2-enoate
null
null
null
InChI=1S/C66H103N23O22S/c1-31(2)50(86-57(103)40(22-33-12-14-35(93)15-13-33)81-54(100)37(8-4-18-74-65(69)70)78-48(95)26-76-53(99)41(23-34-25-73-30-77-34)82-55(101)38(16-17-47(68)94)79-52(98)36(67)29-112)63(109)89-21-7-11-46(89)62(108)88-20-6-10-45(88)60(106)85-43(27-90)58(104)84-44(28-91)59(105)87-51(32(3)92)61(107)83-4...
ADYQWMXNTJERDC-LCLKITIWSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C66H103N23O22S
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-4-carbamoylbutanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-...
null
null
null
InChI=1S/C16H15ClF3N3O6S/c1-7(2)28-15(25)23(14-22-21-8(3)29-14)13(24)9-5-6-10(16(18,19)20)12(11(9)17)30(4,26)27/h5-7H,1-4H3
ADYRUIWUDSAXHN-UHFFFAOYSA-N
CC(C)OC(=O)N(C(=O)C1=C(Cl)C(=C(C=C1)C(F)(F)F)[S](C)(=O)=O)C1=NN=C(C)O1
C16H15ClF3N3O6S
null
null
propan-2-yl N-[2-chloro-3-methanesulfonyl-4-(trifluoromethyl)benzoyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)carbamate
null
null
null
InChI=1S/C20H19N5O5/c1-24-8-5-14(23-24)19-21-10-13(20(29)25(19)7-2-6-22-30)18(28)15-16(26)11-3-4-12(9-11)17(15)27/h3-6,8,10-12,26,30H,2,7,9H2,1H3
ADYSWPFDURZLRW-UHFFFAOYSA-N
CN1C=CC(=N1)C1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1CCC=NO
C20H19N5O5
null
null
5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3-[3-(hydroxyimino)propyl]-2-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C28H27Cl2N3O2/c1-17(2)21(15-18-13-14-22(29)23(30)16-18)27(34)32-26-28(35)33(3)24-12-8-7-11-20(24)25(31-26)19-9-5-4-6-10-19/h4-14,16-17,21,26H,15H2,1-3H3,(H,32,34)/t21-,26+/m0/s1
ADYUIBDAYZTLSU-HFZDXXHNSA-N
CC(C)[C@H](CC1=CC(Cl)=C(Cl)C=C1)C(=O)N[C@H]1N=C(C2=CC=CC=C2)C2=CC=CC=C2N(C)C1=O
C28H27Cl2N3O2
CC(C)C(CC1=CC(Cl)=C(Cl)C=C1)C(=O)NC1N=C(C2=CC=CC=C2)C2=CC=CC=C2N(C)C1=O
null
(2S)-2-[(3,4-dichlorophenyl)methyl]-3-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]butanamide
null
null
null
InChI=1S/C18H13ClF8N8O3S/c1-8-4-3-5-11(35-16(36)33(2)31-32-35)9(8)7-39-15(38-18(25,26)27)29-28-13(37-14(20)21)12-10(19)6-34(30-12)17(22,23)24/h3-6,14H,7H2,1-2H3
ADYWDWBZQBYNEC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC(F)(F)F)=NN=C(OC(F)F)C2=NN(C=C2Cl)C(F)(F)F)C(C)=CC=C1
C18H13ClF8N8O3S
null
null
difluoromethyl 4-chloro-N-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)(trifluoromethoxy)methylidene]-1-(trifluoromethyl)-1H-pyrazole-3-carbohydrazonate
null
null
null
InChI=1S/C12H18IOS.C7H8O3S/c1-15(2)9-4-3-8-14-12-7-5-6-11(13)10-12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,10H,3-4,8-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
ADYZTPKZYLXPMR-UHFFFAOYSA-M
CC1=CC=C(C=C1)[S]([O-])(=O)=O.C[S+](C)CCCCOC1=CC(I)=CC=C1
C19H25IO4S2
null
null
[4-(3-iodophenoxy)butyl]dimethylsulfanium 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C15H11I3N2O3/c16-8-6-9(17)12(19)11(18)10(8)14(21)20-13(15(22)23)7-4-2-1-3-5-7/h1-6,13H,19H2,(H,20,21)(H,22,23)
ADZDZOVZZQAMNM-UHFFFAOYSA-N
NC1=C(I)C=C(I)C(C(=O)NC(C(O)=O)C2=CC=CC=C2)=C1I
C15H11I3N2O3
null
null
2-[(3-amino-2,4,6-triiodophenyl)formamido]-2-phenylacetic acid
null
null
null
InChI=1S/C24H18N4O4/c1-14-22(16-7-4-6-15(12-16)13-25)28(19-10-2-3-11-26-19)24(32)21(27-14)23(31)20-17(29)8-5-9-18(20)30/h2-4,6-7,10-12,29H,5,8-9H2,1H3
ADZMOOGEPATXMB-UHFFFAOYSA-N
CC1=C(N(C2=CC=CC=N2)C(=O)C(=N1)C(=O)C1=C(O)CCCC1=O)C1=CC(=CC=C1)C#N
C24H18N4O4
CC1=C(N(C2=CC=CC=N2)C(=O)C(=N1)C(=O)C1=C(O)CCCC1=O)C1=CC(=CC=C1)C#N
null
3-[5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3-methyl-6-oxo-1-(pyridin-2-yl)-1,6-dihydropyrazin-2-yl]benzonitrile
null
null
null
InChI=1S/C20H28O6/c1-6-25-19(21)8-7-11-26-18-13-17(23-4)15(10-9-14(2)3)12-16(18)20(22)24-5/h9,12-13H,6-8,10-11H2,1-5H3
ADZNMMWUZWLHBO-UHFFFAOYSA-N
CCOC(=O)CCCOC1=C(C=C(CC=C(C)C)C(OC)=C1)C(=O)OC
C20H28O6
CCOC(=O)CCCOC1=CC(=C(C=C1C(=O)OC)CC=C(C)C)OC
methyl 2-(4-ethoxy-4-oxobutoxy)-4-methoxy-5-(3-methylbut-2-enyl)benzoate
methyl 2-(4-ethoxy-4-oxobutoxy)-4-methoxy-5-(3-methylbut-2-en-1-yl)benzoate
{"intermediateNodes":["CHEMONTID:0002344"],"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents"...
{"no":1,"tw":2,"cn":2,"ep":1,"ca":1,"us":3}
null
InChI=1S/C27H24N4/c1-16-4-8-22-23(12-16)29-27(24-15-21(18-5-6-18)13-17(2)28-24)30-26(22)20-7-9-25-19(14-20)10-11-31(25)3/h4,7-15,18H,5-6H2,1-3H3
ADZPSCJGDRHRDG-UHFFFAOYSA-N
CN1C=CC2=CC(=CC=C12)C1=NC(=NC2=C1C=CC(C)=C2)C1=CC(=CC(C)=N1)C1CC1
C27H24N4
null
null
2-(4-cyclopropyl-6-methylpyridin-2-yl)-7-methyl-4-(1-methyl-1H-indol-5-yl)quinazoline
null
null
null
InChI=1S/C28H38N4O5/c1-19(2)8-13-31-16-11-21(23(17-26(31)33)27(34)30-36)28(35)32-14-9-20(10-15-32)18-37-25-7-12-29-24-6-4-3-5-22(24)25/h3-7,12,19-21,23,36H,8-11,13-18H2,1-2H3,(H,30,34)/t21-,23-/m0/s1
ADZSWOPCJFAQNV-GMAHTHKFSA-N
CC(C)CCN1CC[C@@H]([C@H](CC1=O)C(=O)NO)C(=O)N1CCC(COC2=CC=NC3=C2C=CC=C3)CC1
C28H38N4O5
CC(C)CCN1CCC(C(CC1=O)C(=O)NO)C(=O)N1CCC(COC2=CC=NC3=C2C=CC=C3)CC1
null
(4S,5S)-N-hydroxy-1-(3-methylbutyl)-2-oxo-5-{4-[(quinolin-4-yloxy)methyl]piperidine-1-carbonyl}azepane-4-carboxamide
null
null
null
InChI=1S/C22H20FN7O3S2/c1-34-20-9-18(30(29-20)17-7-4-6-16(23)15(17)10-24)22(31)28-13-11-26-21(27-12-13)14-5-2-3-8-19(14)35(25,32)33/h2-9,11-12H,10,24H2,1H3,(H,28,31)(H2,25,32,33)
ADZSXSGGXHKSJY-UHFFFAOYSA-N
CSC1=NN(C(=C1)C(=O)NC1=CN=C(N=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=C(CN)C(F)=CC=C1
C22H20FN7O3S2
null
null
1-[2-(aminomethyl)-3-fluorophenyl]-3-(methylsulfanyl)-N-[2-(2-sulfamoylphenyl)pyrimidin-5-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C22H33NO3/c1-6-10-11-12-13-14-15-16-19-17(5)23-20(8-3)18(7-2)21(19)26-22(24)25-9-4/h6-13,16H2,1-5H3
ADZUQZSLFAWSOI-UHFFFAOYSA-N
CCCCCCC#CCC1=C(C)N=C(CC)C(CC)=C1OC(=O)OCC
C22H33NO3
null
null
2,3-diethyl-6-methyl-5-(non-2-yn-1-yl)pyridin-4-yl ethyl carbonate
null
null
null
InChI=1S/C12H10O4Se2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6,13-16H
ADZYABICVUMPIH-UHFFFAOYSA-N
OC1=CC(O)=C([Se][Se]C2=C(O)C=C(O)C=C2)C=C1
C12H10O4Se2
C1=CC(=C(C=C1O)O)[Se][Se]C2=C(C=C(C=C2)O)O
4-[(2,4-dihydroxyphenyl)diselanyl]benzene-1,3-diol
4-[(2,4-dihydroxyphenyl)diselanyl]benzene-1,3-diol
null
null
null
InChI=1S/C22H20BrClF2N4O2/c1-29(2)7-4-8-31-14-10-17(25)20(18(26)11-14)32-21-19(30(3)28-22(21)24)15-6-5-13(12-27)9-16(15)23/h5-6,9-11H,4,7-8H2,1-3H3
ADZYDSUDKUWXFH-UHFFFAOYSA-N
CN(C)CCCOC1=CC(F)=C(OC2=C(N(C)N=C2Cl)C2=C(Br)C=C(C=C2)C#N)C(F)=C1
C22H20BrClF2N4O2
null
null
3-bromo-4-(3-chloro-4-{4-[3-(dimethylamino)propoxy]-2,6-difluorophenoxy}-1-methyl-1H-pyrazol-5-yl)benzonitrile
null
null
null
InChI=1S/C26H20ClFN2O3/c27-20-7-4-8-21(28)24(20)25-29-23(15-32-25)30-16-33-22(26(30)31)14-19-11-9-18(10-12-19)13-17-5-2-1-3-6-17/h1-12,14,23H,13,15-16H2
ADZYXKFXHFGSHG-UHFFFAOYSA-N
FC1=CC=CC(Cl)=C1C1=NC(CO1)N1COC(=CC2=CC=C(CC3=CC=CC=C3)C=C2)C1=O
C26H20ClFN2O3
null
null
5-[(4-benzylphenyl)methylidene]-3-[2-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-1,3-oxazolidin-4-one
null
null
null
InChI=1S/C42H25NO3/c1-4-10-37-31(7-1)34-23-27(15-20-40(34)44-37)26-13-16-28(17-14-26)43(29-18-21-41-35(24-29)32-8-2-5-11-38(32)45-41)30-19-22-42-36(25-30)33-9-3-6-12-39(33)46-42/h1-25H/i13D,14D,16D,17D
ADZZRXKHAZGTPF-GNWBPZMHSA-N
[2H]C1=C([2H])C(=C([2H])C([2H])=C1N(C1=CC=C2OC3=CC=CC=C3C2=C1)C1=CC=C2OC3=CC=CC=C3C2=C1)C1=CC=C2OC3=CC=CC=C3C2=C1
C42H25NO3
[2H]C1=C([2H])C(=C([2H])C([2H])=C1N(C1=CC=C2OC3=CC=CC=C3C2=C1)C1=CC=C2OC3=CC=CC=C3C2=C1)C1=CC=C2OC3=CC=CC=C3C2=C1
null
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}(2,3,5,6-²H₄)phenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C23H17F2N3O4/c24-20-9-10-27-23(25)22(20)18(12-21(29)32-14-15-5-2-1-3-6-15)19(13-26)16-7-4-8-17(11-16)28(30)31/h1-11,18-19H,12,14H2/t18-,19-/m0/s1
AEADUARWFSEQRJ-OALUTQOASA-N
FC1=CC=NC(F)=C1[C@@H](CC(=O)OCC1=CC=CC=C1)[C@@H](C#N)C1=CC(=CC=C1)[N](=O)=O
C23H17F2N3O4
null
null
benzyl (3S,4R)-4-cyano-3-(2,4-difluoropyridin-3-yl)-4-(3-nitrophenyl)butanoate
null
null
null
InChI=1S/C25H28N2O5/c1-7-10-30-19-14-16(2)13-18(15-19)24(29)27(25(4,5)6)26-23(28)20-8-9-21-22(17(20)3)32-12-11-31-21/h1,8-9,13-15H,10-12H2,2-6H3,(H,26,28)
AEADWFUDUXIPDE-UHFFFAOYSA-N
CC1=CC(=CC(OCC#C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCOC2=C1C)C(C)(C)C
C25H28N2O5
null
null
N'-tert-butyl-5-methyl-N'-[3-methyl-5-(prop-2-yn-1-yloxy)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
null
null
null
InChI=1S/C25H27Cl2NO4/c26-22-5-2-6-23(27)21(22)16-32-15-18-4-1-3-17(11-18)9-10-28-13-25(31)19-7-8-24(30)20(12-19)14-29/h1-8,11-12,25,28-31H,9-10,13-16H2/t25-/m0/s1
AEALBTJPZGVAKE-VWLOTQADSA-N
C1=CC(=CC(=C1)COCC2=C(C=CC=C2Cl)Cl)CCNC[C@@H](C3=CC(=C(C=C3)O)CO)O
C25H27Cl2NO4
C1=CC(=CC(=C1)COCC2=C(C=CC=C2Cl)Cl)CCNCC(C3=CC(=C(C=C3)O)CO)O
4-[(1R)-2-[2-[3-[(2,6-dichlorophenyl)methoxymethyl]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
4-[(1R)-2-{[2-(3-{[(2,6-dichlorophenyl)methoxy]methyl}phenyl)ethyl]amino}-1-hydroxyethyl]-2-(hydroxymethyl)phenol
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0002564","CHEMONTID:0000033","CHEMONTID:0003899","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"...
{"ep":1,"jp":1,"wo":1}
null
InChI=1S/C36H24N4/c1-3-13-27(14-4-1)39-33(25-11-9-19-37-23-25)21-31-32-22-34(26-12-10-20-38-24-26)40(28-15-5-2-6-16-28)36(32)30-18-8-7-17-29(30)35(31)39/h1-24H
AEALCWJRLZFXRC-UHFFFAOYSA-N
C1=C(N(C2=C1C1=C(N(C(=C1)C1=CN=CC=C1)C1=CC=CC=C1)C1=CC=CC=C21)C1=CC=CC=C1)C1=CN=CC=C1
C36H24N4
null
null
3,10-diphenyl-4,9-bis(pyridin-3-yl)-3,10-diazatetracyclo[10.4.0.0²,⁶.0⁷,¹¹]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
null
null
null
InChI=1S/C28H32N2O6S/c1-5-37(32,33)30-27(20(2)3)28(31)29-23-14-11-21(12-15-23)22-13-16-25(26(19-22)34-4)36-18-17-35-24-9-7-6-8-10-24/h5-16,19-20,27,30H,1,17-18H2,2-4H3,(H,29,31)/t27-/m0/s1
AEANVSDCMQSTAR-MHZLTWQESA-N
COC1=C(OCCOC2=CC=CC=C2)C=CC(=C1)C1=CC=C(NC(=O)[C@@H](N[S](=O)(=O)C=C)C(C)C)C=C1
C28H32N2O6S
null
null
(2S)-2-ethenesulfonamido-N-[3'-methoxy-4'-(2-phenoxyethoxy)-[1,1'-biphenyl]-4-yl]-3-methylbutanamide
null
null
null
InChI=1S/C31H23ClF3N5O6/c1-2-8-23-25(39(38-26(23)40(43)44)27-24(32)16-22(17-36-27)31(33,34)35)37-30(42)46-29(19-10-4-3-5-11-19)45-28(41)21-14-13-18-9-6-7-12-20(18)15-21/h3-7,9-12,16-17,21,29H,13-15H2,1H3,(H,37,42)
AEAOBIKTEDRDAI-UHFFFAOYSA-N
CC#CC1=C(NC(=O)OC(OC(=O)C2CCC3=CC=CC=C3C2)C2=CC=CC=C2)N(N=C1[N](=O)=O)C1=C(Cl)C=C(C=N1)C(F)(F)F
C31H23ClF3N5O6
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitro-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl}carbamoyl)oxy](phenyl)methyl 1,2,3,4-tetrahydronaphthalene-2-carboxylate
null
null
null
InChI=1S/C8H16N4O4S/c1-9-6(13)7(14)11-12-8(17)10-4-5(15-2)16-3/h5H,4H2,1-3H3,(H,9,13)(H,11,14)(H2,10,12,17)
AEAOGFNVBMWLBL-UHFFFAOYSA-N
CNC(=O)C(=O)NNC(=S)NCC(OC)OC
C8H16N4O4S
null
null
N-{[(2,2-dimethoxyethyl)carbamothioyl]amino}-N'-methylethanediamide
null
null
null
InChI=1S/C23H25FN6O2S2/c1-6-34-22-25-21(24)12-29(22)18-10-15(3)19(11-14(18)2)32-13-16-17(8-7-9-20(16)33-5)30-23(31)28(4)26-27-30/h7-12H,6,13H2,1-5H3
AEARLOSJBKZKDB-UHFFFAOYSA-N
CCSC1=NC(F)=CN1C1=CC(C)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1C
C23H25FN6O2S2
null
null
1-[2-({4-[2-(ethylsulfanyl)-4-fluoro-1H-imidazol-1-yl]-2,5-dimethylphenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H25F3INS2/c1-4-10-17(16(24)23-3,25-12-11-18(19,20)21)15(5-2)13-6-8-14(22)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,23,24)
AEAVLKVWCDLRFM-UHFFFAOYSA-N
CCCC(SCCC(F)(F)F)(C(CC)C1=CC=C(I)C=C1)C(=S)NC
C18H25F3INS2
CCCC(SCCC(F)(F)F)(C(CC)C1=CC=C(I)C=C1)C(=S)NC
null
3-(4-iodophenyl)-N-methyl-2-propyl-2-[(3,3,3-trifluoropropyl)sulfanyl]pentanethioamide
null
null
null
InChI=1S/C33H50O2/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-18-27(5)19-12-21-33(8)22-20-30-23-31(34)28(6)29(7)32(30)35-33/h13,15,17,19,23,34H,9-12,14,16,18,20-22H2,1-8H3/b25-15+,26-17+,27-19+
AEAWFTBFMSAUPC-DDQBBOHYSA-N
CC1=C(C=C2CCC(OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
C33H50O2
CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
2,7,8-trimethyl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-3,4-dihydrochromen-6-ol
2,7,8-trimethyl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
{"alternativeParents":["CHEMONTID:0001551","CHEMONTID:0003410","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0004140","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002092","intermediateNodes":["CHEMONTID:0001546"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass"...
null
null
InChI=1S/C18H16F3N3O3S2/c1-3-29(26,27)16-8-9-24(2)17(16)15-11-22-14(10-23-15)12-4-6-13(7-5-12)28(25)18(19,20)21/h4-11H,3H2,1-2H3
AEAXFKVIBLZODI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N(C)C=C1)C1=NC=C(N=C1)C1=CC=C(C=C1)[S](=O)C(F)(F)F
C18H16F3N3O3S2
null
null
2-[3-(ethanesulfonyl)-1-methyl-1H-pyrrol-2-yl]-5-(4-trifluoromethanesulfinylphenyl)pyrazine
null
null
null
InChI=1S/C19H20N6O5/c1-27-15-12-16(28-2)22-19(21-15)29-14-7-5-6-13(25-11-8-20-23-25)17(14)18(26)30-24-9-3-4-10-24/h5-8,11-12H,3-4,9-10H2,1-2H3
AEAXFVCDNBXIJT-UHFFFAOYSA-N
COC1=CC(OC)=NC(OC2=CC=CC(N3C=CN=N3)=C2C(=O)ON2CCCC2)=N1
C19H20N6O5
null
null
pyrrolidin-1-yl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-6-(1H-1,2,3-triazol-1-yl)benzoate
null
null
null
InChI=1S/C20H12F4N2O3/c21-13-6-4-5-12(9-13)18-25-10-15(19(27)26(18)11-16(22)17(23)24)20(28)29-14-7-2-1-3-8-14/h1-10H,11H2
AEAXGWJASDLMFJ-UHFFFAOYSA-N
FC(F)=C(F)CN1C(=O)C(=CN=C1C1=CC(F)=CC=C1)C(=O)OC1=CC=CC=C1
C20H12F4N2O3
null
null
phenyl 2-(3-fluorophenyl)-6-oxo-1-(2,3,3-trifluoroprop-2-en-1-yl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C16H15N7O3S/c17-9-18-13-8-11(20-16(27)19-10-4-2-1-3-5-10)6-7-12(13)21-22-14(24)15(25)23-26/h1-8,18,21,26H,(H,22,24)(H,23,25)(H2,19,20,27)
AEAZHPRUBHHPPG-UHFFFAOYSA-N
ONC(=O)C(=O)NNC1=C(NC#N)C=C(NC(=S)NC2=CC=CC=C2)C=C1
C16H15N7O3S
null
null
1-{N'-[2-(cyanoamino)-4-[(phenylcarbamothioyl)amino]phenyl]hydrazinecarbonyl}-N-hydroxyformamide
null
null
null
InChI=1S/C21H16Cl3FO2S/c1-21-6-5-16(27-21)19(28-2)18(20(21)26)12-7-10(3-4-13(12)23)17-14(24)8-11(22)9-15(17)25/h3-4,7-9,16H,5-6H2,1-2H3
AEBBVJCODCOPHS-UHFFFAOYSA-N
CSC1=C(C(=O)C2(C)CCC1O2)C1=CC(=CC=C1Cl)C1=C(Cl)C=C(Cl)C=C1F
C21H16Cl3FO2S
null
null
1-methyl-4-(methylsulfanyl)-3-{2',4,4'-trichloro-6'-fluoro-[1,1'-biphenyl]-3-yl}-8-oxabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C17H16F3N7O4S/c1-4-32(29,30)15-13(23-16-22-6-9(24-31-3)8-26(15)16)27-14(28)10-5-12(17(18,19)20)21-7-11(10)25(27)2/h5-8,24H,4H2,1-3H3
AEBGRQNEFMVVJH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(NOC)=CN12)N1N(C)C2=CN=C(C=C2C1=O)C(F)(F)F
C17H16F3N7O4S
null
null
2-[3-(ethanesulfonyl)-6-(methoxyamino)imidazo[1,2-a]pyrimidin-2-yl]-1-methyl-5-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-c]pyridin-3-one
null
null
null
InChI=1S/C18H27NO3/c1-6-7-11(2)10-15-13(4)19-16(14-8-9-14)12(3)17(15)22-18(20)21-5/h11,14H,6-10H2,1-5H3
AEBILZBEUVTYSS-UHFFFAOYSA-N
CCCC(C)CC1=C(C)N=C(C2CC2)C(C)=C1OC(=O)OC
C18H27NO3
null
null
2-cyclopropyl-3,6-dimethyl-5-(2-methylpentyl)pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C13H11F3N4OS2/c1-12(2)11(22)23-7-5-4-6(17-9(7)20(12)3)8-18-10(21-19-8)13(14,15)16/h4-5H,1-3H3
AEBIUWKMALVGRJ-UHFFFAOYSA-N
CN1C2=NC(=CC=C2SC(=S)C1(C)C)C1=NOC(=N1)C(F)(F)F
C13H11F3N4OS2
null
null
3,3,4-trimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H,3H,4H-pyrido[3,2-b][1,4]thiazine-2-thione
null
null
null
InChI=1S/C26H44N6O3/c1-26(2,3)35-25(34)32-23(18-20-19-31-22-11-5-4-10-21(20)22)24(33)30-17-9-16-29-14-7-6-13-28-15-8-12-27/h4-5,10-11,19,23,28-29,31H,6-9,12-18,27H2,1-3H3,(H,30,33)(H,32,34)/t23-/m1/s1
AEBQGYNUGHSBGZ-HSZRJFAPSA-N
CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)NCCCNCCCCNCCCN
C26H44N6O3
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NCCCNCCCCNCCCN
tert-butyl N-[(2R)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
tert-butyl N-[(1R)-1-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamate
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0004196","CHEMONTID:0002257","CHEMONTID:0000331","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C22H21ClN2O5.C14H17N5O7S2.C8H14N4OS/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21;1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h4-9,11-12,14,18H,2-3,10,13H2,1H3;5-8H,4H2,1-3H3,(H2,16,17,18,19,2...
AEBQJZDTXVJEPR-IAUCVTGTSA-N
CSC1=NN=C(C(=O)N1N)C(C)(C)C.CC[S](=O)(=O)C1=C(N=CC=C1)[S](=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1.C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCC1CCCO1
C44H52ClN11O13S3
CSC1=NN=C(C(=O)N1N)C(C)(C)C.CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1.CC(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCC1CCCO1
null
(oxolan-2-yl)methyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate; 1-(4,6-dimethoxypyrimidin-2-yl)-3-{[3-(ethanesulfonyl)pyridin-2-yl]sulfonyl}urea; 4-amino-6-tert-butyl-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C84H131N19O19S/c1-45(2)37-58(74(111)90-49(9)70(107)94-59(38-46(3)4)75(112)101-65(44-123)81(118)91-50(10)84(121)122)96-77(114)62(41-53-27-17-13-18-28-53)97-73(110)57(32-22-24-36-86)93-79(116)64(43-67(89)106)100-82(119)68(48(7)8)102-80(117)60(39-47(5)6)95-72(109)56(31-21-23-35-85)92-76(113)61(40-52-25-15-12-16-2...
AEBQKTSVMDULQW-ZQIHSFJCSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(O)=O
C84H131N19O19S
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-phenylpropanamido]hexanamido]-4-methylpentanamido]-3-methylbutanamido]-3-carbamoylpropanamido]hexanamido]-3-p...
null
null
null
InChI=1S/C10H14BrNO3S/c1-12(7-8-15-2)16(13,14)10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3
AEBVRWXMZSKJEM-UHFFFAOYSA-N
CN(CCOC)S(=O)(=O)C1=CC=C(C=C1)Br
C10H14BrNO3S
CN(CCOC)S(=O)(=O)C1=CC=C(C=C1)Br
4-bromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
4-bromo-N-(2-methoxyethyl)-N-methylbenzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001098","CHEMONTID:0001585","CHEMONTID:0001029","CHEMONTID:0003137","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":1,"jp":1,"wo":1}
null
InChI=1S/2C22H26N2O4.2CH2O3.2Dy.2NO3.2Zn/c2*1-27-19-11-5-7-15(21(19)25)13-23-17-9-3-4-10-18(17)24-14-16-8-6-12-20(28-2)22(16)26;2*2-1(3)4;;;2*2-1(3)4;;/h2*5-8,11-14,17-18,25-26H,3-4,9-10H2,1-2H3;2*(H2,2,3,4);;;;;;/q;;;;2*+3;2*-1;2*+2/p-8/t2*17-,18-;;;;;;;;/m11......../s1
AEBYQHIIMGYNFW-VBPAVXIZSA-F
[Dy+3]12345678[O-]C9=[O][Zn++]%10%11%12[O-]%13[Dy+3]%14%15%16%17([O-]C(=[O][Zn++]%18%19%20[O-]1C1=C(C=CC=C1[O]2C)C=[N]%18[C@]1([H])CCCC[C@@]1([H])[N]%19=CC1=C([O-]3%20)C(=CC=C1)[O]4C)[O-]5%14)([O-][N](=O)=[O]%15)([O](C)C1=CC=CC(C=[N]%10[C@]2([H])CCCC[C@@]2([H])[N]%11=CC2=C([O-]%12%16)C(=CC=C2)[O]%17C)=C%131)[O-]69.O=[N...
C46H48Dy2N6O20Zn2
null
null
null
null
null
null
InChI=1S/C21H24N2O4S/c1-4-5-6-13-27-17-10-9-16(15-18(17)25-2)11-12-22-21(24)20(23-26-3)19-8-7-14-28-19/h7-10,14-15H,4,11-13H2,1-3H3,(H,22,24)
AECAJQBIHPHWLL-UHFFFAOYSA-N
CCC#CCOC1=C(OC)C=C(CCNC(=O)C(=NOC)C2=CC=CS2)C=C1
C21H24N2O4S
null
null
N-{2-[3-methoxy-4-(pent-2-yn-1-yloxy)phenyl]ethyl}-2-(methoxyimino)-2-(thiophen-2-yl)acetamide
null
null
null
InChI=1S/C19H17F5N6O3/c1-3-33-26-16(18(23)24)10-7-8-14(25-15(10)17(21)22)32-9-11-12(20)5-4-6-13(11)30-19(31)29(2)27-28-30/h4-8,17-18H,3,9H2,1-2H3
AECDOPIOOBJDRO-UHFFFAOYSA-N
CCON=C(C(F)F)C1=CC=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)N=C1C(F)F
C19H17F5N6O3
null
null
1-[2-({[6-(difluoromethyl)-5-[1-(ethoxyimino)-2,2-difluoroethyl]pyridin-2-yl]oxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H35N5O2/c1-21(2,3)20-23-18(14-28-4)13-19(24-20)26-9-7-25(8-10-26)6-5-16-11-17(12-16)22-15-27/h13,15-17H,5-12,14H2,1-4H3,(H,22,27)
AECGFRWORASAEI-UHFFFAOYSA-N
COCC1=CC(=NC(=N1)C(C)(C)C)N1CCN(CCC2CC(C2)NC=O)CC1
C21H35N5O2
CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCC3CC(C3)NC=O)COC
N-[3-[2-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclobutyl]formamide
N-[3-(2-{4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}ethyl)cyclobutyl]formamide
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003359","...
{"cn":1,"jp":1,"us":2}
null
InChI=1S/C90H163N29O31/c1-15-45(12)67(86(147)117-66(44(10)11)84(145)116-64(42(6)7)83(144)105-50(25-21-31-100-90(97)98)70(131)103-48(22-16-18-28-91)71(132)106-52(88(149)150)23-17-19-29-92)118-85(146)65(43(8)9)115-81(142)60(39-125)110-74(135)53(32-40(2)3)107-72(133)49(24-20-30-99-89(95)96)104-76(137)55(34-120)111-80(141)...
AECGQXOLXVFAJH-GHOJTBRHSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC...
C90H163N29O31
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carbamoylpro...
null
null
null
InChI=1S/C50H43NSSi/c1-34-13-19-37(20-14-34)50(38-21-15-35(2)16-22-38)47-11-7-6-9-44(47)45-30-27-41(33-48(45)50)51(40-25-28-42(29-26-40)53(3,4)5)39-23-17-36(18-24-39)43-10-8-12-49-46(43)31-32-52-49/h6-33H,1-5H3
AECJWFBAQVKPQC-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=C2C=CSC2=CC=C1)C1=CC=C(C=C1)[Si](C)(C)C)C1=CC=C(C)C=C1
C50H43NSSi
CC1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=C2C=CSC2=CC=C1)C1=CC=C(C=C1)[Si](C)(C)C)C1=CC=C(C)C=C1
null
N-[4-(1-benzothiophen-4-yl)phenyl]-9,9-bis(4-methylphenyl)-N-[4-(trimethylsilyl)phenyl]-9H-fluoren-2-amine
null
null
null
InChI=1S/C16H22N2O3/c1-13(11-16(19)18-7-9-21-10-8-18)17-12-14-3-5-15(20-2)6-4-14/h3-6,11,17H,7-10,12H2,1-2H3/b13-11-
AECOYSCSHOWLMP-QBFSEMIESA-N
C/C(=C/C(=O)N1CCOCC1)/NCC2=CC=C(C=C2)OC
C16H22N2O3
CC(=CC(=O)N1CCOCC1)NCC2=CC=C(C=C2)OC
(Z)-3-[(4-methoxyphenyl)methylamino]-1-morpholin-4-ylbut-2-en-1-one
(2Z)-3-{[(4-methoxyphenyl)methyl]amino}-1-(morpholin-4-yl)but-2-en-1-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000392","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0000470","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:000222...
null
null
InChI=1S/C24H23F3N6O2S/c1-6-15-8-7-9-19(33-23(34)32(4)30-31-33)17(15)12-35-20-10-13(2)16(11-18(20)24(25,26)27)21-28-14(3)22(29-21)36-5/h6-11H,1,12H2,2-5H3,(H,28,29)
AECPWOMCZUROAO-UHFFFAOYSA-N
CSC1=C(C)N=C(N1)C1=CC(=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C24H23F3N6O2S
null
null
1-[3-ethenyl-2-({5-methyl-4-[4-methyl-5-(methylsulfanyl)-1H-imidazol-2-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H19N3O3S/c1-13-9-22-19(23-10-13)26-17-8-4-7-15-16(24)11-25-20(12-21,18(15)17)27-14-5-2-3-6-14/h4,7-10,14H,2-3,5-6,11H2,1H3
AECUNADAKFUUQR-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(=CC=C2)C(=O)COC3(SC2CCCC2)C#N)N=C1
C20H19N3O3S
null
null
1-(cyclopentylsulfanyl)-8-[(5-methylpyrimidin-2-yl)oxy]-4-oxo-3,4-dihydro-1H-2-benzopyran-1-carbonitrile
null
null
null
InChI=1S/C11H9N3O2/c15-11(14-16)9-3-1-2-8(4-9)10-5-12-7-13-6-10/h1-7,16H,(H,14,15)
AECVDUGBXNTIFO-UHFFFAOYSA-N
C1=CC(=CC(=C1)C(=O)NO)C2=CN=CN=C2
C11H9N3O2
C1=CC(=CC(=C1)C(=O)NO)C2=CN=CN=C2
N-hydroxy-3-pyrimidin-5-ylbenzamide
N-hydroxy-3-(pyrimidin-5-yl)benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["5-phenylpyrimidine","Benzoic acid or derivatives","Benzoyl","Monocyclic benz...
{"us":1}
null
InChI=1S/C23H22Cl2O2/c1-2-13-12-16(20-18(24)4-3-5-19(20)25)10-11-17(13)21-22(26)14-6-7-15(9-8-14)23(21)27/h3-5,10-12,14-15,26H,2,6-9H2,1H3
AECVQXLIJNGREB-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C1=C(Cl)C=CC=C1Cl)C1=C(O)C2CCC(CC2)C1=O
C23H22Cl2O2
CCC1=C(C=CC(=C1)C1=C(Cl)C=CC=C1Cl)C1=C(O)C2CCC(CC2)C1=O
null
3-{2',6'-dichloro-3-ethyl-[1,1'-biphenyl]-4-yl}-4-hydroxybicyclo[3.2.2]non-3-en-2-one
null
null
null
InChI=1S/C19H12F11NO2/c20-1-2-33-13-6-31-5-12(23)15(13)16(7-32-8-16)14-10(21)3-9(4-11(14)22)17(24,18(25,26)27)19(28,29)30/h3-6H,1-2,7-8H2
AECVXXJJDXBLHN-UHFFFAOYSA-N
FCCOC1=CN=CC(F)=C1C1(COC1)C1=C(F)C=C(C=C1F)C(F)(C(F)(F)F)C(F)(F)F
C19H12F11NO2
null
null
4-{3-[2,6-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]oxetan-3-yl}-3-fluoro-5-(2-fluoroethoxy)pyridine
null
null
null
InChI=1S/C74H133N27O23S/c1-11-35(4)52(66(118)96-50(32-102)65(117)93-47(71(123)124)17-12-13-24-75)97-62(114)46(21-22-51(107)108)92-67(119)53(37(6)103)99-61(113)45(20-16-27-86-74(81)82)90-60(112)44(19-15-26-85-73(79)80)89-57(109)36(5)88-59(111)43(18-14-25-84-72(77)78)91-63(115)49(30-41-31-83-33-87-41)95-68(120)54(38(7)10...
AECWURGCAKMZGG-IIPFLKPESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(O)=O
C74H133N27O23S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanam...
null
null
null
InChI=1S/C21H24F3NO3/c1-18(2,3)26-14-9-7-13(8-10-14)20(21(23,24)28-20)17-15(22)11-25-12-16(17)27-19(4,5)6/h7-12H,1-6H3
AECXTYFXWKEULJ-UHFFFAOYSA-N
CC(C)(C)OC1=CC=C(C=C1)C1(OC1(F)F)C1=C(F)C=NC=C1OC(C)(C)C
C21H24F3NO3
null
null
3-(tert-butoxy)-4-{2-[4-(tert-butoxy)phenyl]-3,3-difluorooxiran-2-yl}-5-fluoropyridine
null
null
null
InChI=1S/C22H26FN5S/c1-28(12-18-17(23)5-3-11-24-18)15-9-7-14(8-10-15)27-21-20-16-4-2-6-19(16)29-22(20)26-13-25-21/h3,5,11,13-15H,2,4,6-10,12H2,1H3,(H,25,26,27)/t14-,15-
AECYUKUGGJQTPR-SHTZXODSSA-N
CN(CC1=C(F)C=CC=N1)[C@H]1CC[C@@H](CC1)NC1=C2C3=C(CCC3)SC2=NC=N1
C22H26FN5S
CN(CC1=C(F)C=CC=N1)C1CCC(CC1)NC1=C2C3=C(CCC3)SC2=NC=N1
null
(1r,4r)-N1-[(3-fluoropyridin-2-yl)methyl]-N1-methyl-N4-{7-thia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),8,10-tetraen-12-yl}cyclohexane-1,4-diamine
null
{"us":2,"wo":1}
null
InChI=1S/C24H25N3O4/c1-6-16-10-11-17-9-8-15(13-25)12-18(17)19(16)20-21(31-24(29)14(3)4)22(30-7-2)26-27(5)23(20)28/h8-12,14H,6-7H2,1-5H3
AECYXIDLUABOJI-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(=C1OC(=O)C(C)C)C1=C(CC)C=CC2=C1C=C(C=C2)C#N
C24H25N3O4
null
null
5-(7-cyano-2-ethylnaphthalen-1-yl)-3-ethoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C24H23N3O4/c1-24(2,3)23-21(15-26-31-23)22(28)13-19(16-8-5-4-6-9-16)20(14-25)17-10-7-11-18(12-17)27(29)30/h4-12,15,19-20H,13H2,1-3H3/t19-,20-/m1/s1
AECZXECZDFTMCQ-WOJBJXKFSA-N
CC(C)(C)C1=C(C=NO1)C(=O)C[C@@H]([C@H](C#N)C1=CC(=CC=C1)[N](=O)=O)C1=CC=CC=C1
C24H23N3O4
CC(C)(C)C1=C(C=NO1)C(=O)CC(C(C#N)C1=CC(=CC=C1)N(=O)=O)C1=CC=CC=C1
null
(2S,3S)-5-(5-tert-butyl-1,2-oxazol-4-yl)-2-(3-nitrophenyl)-5-oxo-3-phenylpentanenitrile
null
null
null
InChI=1S/C11H11Cl3N2O4S/c1-10(2)6(9(19)20-3-11(12,13)14)16-7(18)5(15-4-17)8(16)21-10/h5-6,8H,3H2,1-2H3/t5-,6+,8-/m1/s1
AEDAARGYYPKSMM-GKROBHDKSA-N
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N=C=O)C(=O)OCC(Cl)(Cl)Cl
C11H11Cl3N2O4S
[H]C12SC(C)(C)C(N1C(=O)C2N=C=O)C(=O)OCC(Cl)(Cl)Cl
null
2,2,2-trichloroethyl (2S,5R,6R)-6-isocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
null
null
null
InChI=1S/C31H37F3O3/c1-17(2)22-13-7-18(3)15-24(22)37-28(35)19-8-14-23-25(16-19)36-27-26(23)30(27,31(32,33)34)21-11-9-20(10-12-21)29(4,5)6/h8-12,14,16-18,22,24,26-27H,7,13,15H2,1-6H3/t18-,22+,24?,26-,27+,30+/m0/s1
AEDAOAVASZNWMC-FPNLHNQZSA-N
[H][C@@]12OC3=CC(=CC=C3[C@]1([H])[C@@]2(C1=CC=C(C=C1)C(C)(C)C)C(F)(F)F)C(=O)OC1C[C@@H](C)CC[C@@H]1C(C)C
C31H37F3O3
null
null
(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl (2R,3S,4R)-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-5-oxatricyclo[4.4.0.0²,⁴]deca-1(10),6,8-triene-8-carboxylate
null
null
null
InChI=1S/C59H94N12O12S/c1-9-35(6)49(70-58(81)50(36(7)72)71-51(74)41(62)28-33(2)3)57(80)66-45(24-27-84-8)54(77)68-47(30-37-20-22-39(73)23-21-37)56(79)65-43(18-12-14-25-60)52(75)64-44(19-13-15-26-61)53(76)67-46(29-34(4)5)55(78)69-48(59(82)83)31-38-32-63-42-17-11-10-16-40(38)42/h10-11,16-17,20-23,32-36,41,43-50,63,72-73H,...
AEDCDMMDUYUDQS-XVWNIESTSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C59H94N12O12S
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-3-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]hexanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid
null
null
null
InChI=1S/C19H15N4O2.C6H5.Sn/c24-17-12-6-4-10-15(17)20-22-19(14-8-2-1-3-9-14)23-21-16-11-5-7-13-18(16)25;1-2-4-6-5-3-1;/h1-13,24-25H;1-5H;/q2*-1;+4/p-2
AEDGQSOARWUZDJ-UHFFFAOYSA-L
[O-]1C2=CC=CC=C2[N]2=N[C-](N=[N]3C4=CC=CC=C4[O-][Sn+4]123[C-]1=CC=CC=C1)C1=CC=CC=C1 |c:3,5,15,17,27,29,34,36,t:1,8,11,13,25,32,(4.94,6.14,;3.53,5.35,;2.23,6.14,;.82,5.4,;.82,3.83,;2.17,2.98,;3.53,3.77,;6.24,3.71,;7.59,2.92,;8.95,3.65,;8.95,5.24,;7.65,6.08,;7.65,7.66,;9,8.45,;9,10.03,;7.65,10.82,;6.29,10.03,;6.29,8.45,;...
C25H18N4O2Sn
[O-]1C2=CC=CC=C2[N]2=N[C-](N=[N]3C4=CC=CC=C4[O-][Sn+4]123[C-]1=CC=CC=C1)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C28H32Cl2N4O4/c1-38-20-3-5-25-21(15-20)22(16-31-25)17-6-10-33(11-7-17)26(27(35)36)18-8-12-34(13-9-18)28(37)32-19-2-4-23(29)24(30)14-19/h2-5,14-18,26,31H,6-13H2,1H3,(H,32,37)(H,35,36)
AEDMBTIAKXZTIH-UHFFFAOYSA-N
COC1=CC=C2NC=C(C3CCN(CC3)C(C3CCN(CC3)C(=O)NC3=CC(Cl)=C(Cl)C=C3)C(O)=O)C2=C1
C28H32Cl2N4O4
COC1=CC=C2NC=C(C3CCN(CC3)C(C3CCN(CC3)C(=O)NC3=CC(Cl)=C(Cl)C=C3)C(O)=O)C2=C1
2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
2-{1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl}-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0002404","CHEMONTID:0002312","CHEMONTID:0000138","CHEMONTID:0002564","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004176","CHEMONTID:0002239","CHEMONTID:000...
{"no":1,"in":1,"wo":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C32H43N5O5/c1-35(25-5-11-28(38)12-6-25)21-3-19-33-31(41)17-23-37(27-9-15-30(40)16-10-27)24-18-32(42)34-20-4-22-36(2)26-7-13-29(39)14-8-26/h5-16,38-40H,3-4,17-24H2,1-2H3,(H,33,41)(H,34,42)
AEDMLVYRDCDASR-UHFFFAOYSA-N
CN(CCCNC(=O)CCN(CCC(=O)NCCCN(C)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
C32H43N5O5
CN(CCCNC(=O)CCN(CCC(=O)NCCCN(C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
3-(4-hydroxy-N-[3-[3-(4-hydroxy-N-methylanilino)propylamino]-3-oxopropyl]anilino)-N-[3-(4-hydroxy-N-methylanilino)propyl]propanamide
N-{3-[(4-hydroxyphenyl)(methyl)amino]propyl}-3-[(4-hydroxyphenyl)[2-({3-[(4-hydroxyphenyl)(methyl)amino]propyl}carbamoyl)ethyl]amino]propanamide
{"alternativeParents":["CHEMONTID:0004656","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0004646","CHEMONTID:0001663","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001878","intermediateNodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
{"ep":2,"us":1}
null
InChI=1S/C23H31NO2P2.2Cl.Pd/c1-23(2,3)26-22(25)24-16-20(27(4)18-12-8-6-9-13-18)21(17-24)28(5)19-14-10-7-11-15-19;;;/h6-15,20-21H,16-17H2,1-5H3;;;/q;2*-1;+2
AEDNQRNLTITVLE-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC2C(C1)[P](C)(C1=CC=CC=C1)[Pd++]([Cl-])([Cl-])[P]2(C)C1=CC=CC=C1 |c:17,19,30,32,t:15,28,(9.73,5.26,;9.73,6.8,;11.27,6.8,;9.73,8.34,;8.19,6.8,;7.42,5.47,;8.19,4.13,;5.88,5.47,;4.98,6.71,;3.51,6.24,;3.51,4.7,;4.98,4.22,;2.05,4.22,;.72,3.45,;2.68,2.81,;4.21,2.65,;4.83,1.25,;3.93,,;2.4,.16,;1.77,1.57,;1.14...
C23H31Cl2NO2P2Pd
CC(C)(C)OC(=O)N1CC2C(C1)[P](C)(C1=CC=CC=C1)[Pd++]([Cl-])([Cl-])[P]2(C)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C23H24ClN5O3S/c1-13(2)15-7-6-8-19(29-23(30)28(4)26-27-29)17(15)11-32-20-10-18(24)16(9-14(20)3)21-22(31-5)33-12-25-21/h6-10,12-13H,11H2,1-5H3
AEDQTCPTBCZZMW-UHFFFAOYSA-N
COC1=C(N=CS1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1Cl
C23H24ClN5O3S
null
null
1-(2-{[5-chloro-4-(5-methoxy-1,3-thiazol-4-yl)-2-methylphenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H23N3O2/c1-24-15-18(19-4-2-3-5-20(19)24)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)23-26/h2-11,15,22,26H,12-14H2,1H3,(H,23,25)/b11-10+
AEDUBEGTPWKDCX-ZHACJKMWSA-N
CN1C=C(CCNCC2=CC=C(\C=C\C(=O)NO)C=C2)C2=CC=CC=C12
C21H23N3O2
Cn1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
(E)-N-hydroxy-3-[4-[[2-(1-methylindol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
(2E)-N-hydroxy-3-[4-({[2-(1-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0000037","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0002809","CHEMONTID:0004144","CHEMONTID:0000376","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:000...
{"us":1}
null
InChI=1S/C17H22F2N6O2/c1-4-9-25-17(22-23-24-25)21-15(26)11-7-8-12(14(18)19)13(10(11)5-2)16(27)20-6-3/h7-8,14H,4-6,9H2,1-3H3,(H,20,27)(H,21,22,24,26)
AEDUQWKGXOYTKO-UHFFFAOYSA-N
CCCN1N=NN=C1NC(=O)C1=CC=C(C(F)F)C(C(=O)NCC)=C1CC
C17H22F2N6O2
null
null
4-(difluoromethyl)-2,N3-diethyl-N1-(1-propyl-1H-1,2,3,4-tetrazol-5-yl)benzene-1,3-dicarboxamide
null
null
null
InChI=1S/C6H7N3O2.3C2H4O2.Er.4H2O/c7-6(10)9-8-4-5-2-1-3-11-5;3*1-2(3)4;;;;;/h1-4H,(H3,7,9,10);3*1H3,(H,3,4);;4*1H2/q;;;;+3;;;;/p-3
AEDVNSAMFGKQHP-UHFFFAOYSA-K
NC(=O)NN=CC1=CC=CO1.CC(=O)[O-][Er+3]([OH2])([OH2])([OH2])([OH2])([O-]C(C)=O)[O-]C(C)=O
C12H24ErN3O12
null
null
(acetyl oxido)(acetyloxido)tetrahydroxyerbiotris(ylium) acetate; {[(furan-2-yl)methylidene]amino}urea
null
null
null
InChI=1S/C19H12F4N8O5S2/c1-2-37(33,34)17-15(27-14-5-10(7-26-31(14)17)30-9-25-18(20)28-30)29-8-24-13-4-3-11(6-12(13)16(29)32)38(35,36)19(21,22)23/h3-9H,2H2,1H3
AEDYMRSFOWIXLE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)N1C=NC(F)=N1)N1C=NC2=CC=C(C=C2C1=O)[S](=O)(=O)C(F)(F)F
C19H12F4N8O5S2
null
null
3-[3-(ethanesulfonyl)-7-(3-fluoro-1H-1,2,4-triazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]-6-trifluoromethanesulfonyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C30H21N2.2C14H16NSi.Ir/c1-21-17-18-29-27(19-21)31-30(25-14-7-13-24(20-25)22-9-3-2-4-10-22)32(29)28-16-8-12-23-11-5-6-15-26(23)28;2*1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2-13,15-20H,1H3;2*4-7,9-11H,1-3H3;/q3*-1;+3
AEEBDZURHHWNCU-UHFFFAOYSA-N
C1=2C3=[N](C4=CC(C)=CC=C4N3C3=CC=CC4=C3C=CC=C4)[Ir+3]34([C-]5=CC=CC=C5C5=CC=C([Si](C)(C)C)C=[N]35)([C-]3=CC=CC=C3C3=CC=C([Si](C)(C)C)C=[N]43)[C-]1=CC=C(C1=CC=CC=C1)C=2
C58H53IrN4Si2
null
null
null
null
null
null
InChI=1S/C16H21NO/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18/h3-7,14,18H,1-2,8-12H2
AEEBIWSQGBSHDM-UHFFFAOYSA-N
C=CCN(CC=C)C1CCC2=C(C1)C=CC=C2O
C16H21NO
C=CCN(CC=C)C1CCC2=C(C1)C=CC=C2O
6-[bis(prop-2-enyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
6-[bis(prop-2-en-1-yl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0002239","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000048","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Tetralin","1-h...
{"us":1}
null
InChI=1S/C13H12ClFN4O/c1-2-5-18-7-8(6-16-18)19-12-10(17-13(19)20)4-3-9(14)11(12)15/h3-4,6-7H,2,5H2,1H3,(H,17,20)
AEEDUZWHCICMFZ-UHFFFAOYSA-N
CCCN1C=C(C=N1)N2C3=C(C=CC(=C3F)Cl)NC2=O
C13H12ClFN4O
CCCN1C=C(C=N1)N2C3=C(C=CC(=C3F)Cl)NC2=O
5-chloro-4-fluoro-3-(1-propylpyrazol-4-yl)-1H-benzimidazol-2-one
6-chloro-7-fluoro-1-(1-propyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
null
null
null
InChI=1S/C10H16O/c1-5-9-8(4)6-11-10(9)7(2)3/h6-7H,5H2,1-4H3
AEEFXJWTMFSUHN-UHFFFAOYSA-N
CCC1=C(OC=C1C)C(C)C
C10H16O
CCC1=C(OC=C1C)C(C)C
3-ethyl-4-methyl-2-propan-2-ylfuran
3-ethyl-4-methyl-2-(propan-2-yl)furan
{"alternativeParents":["CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004144","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substituents":["Heteroaromatic compound","Furan","Oxacycle","Organic...
{"wo":1}
null
InChI=1S/C17H14N2OS.ClH/c1-19(2)15-8-5-13-9-16(20-17(13)10-15)12-3-6-14(7-4-12)18-11-21;/h3-10H,1-2H3;1H
AEEGCBFNYHYJEG-UHFFFAOYSA-N
CN(C)C1=CC2=C(C=C1)C=C(O2)C3=CC=C(C=C3)N=C=S.Cl
C17H15ClN2OS
CN(C)C1=CC2=C(C=C1)C=C(O2)C3=CC=C(C=C3)N=C=S.Cl
2-(4-isothiocyanatophenyl)-N,N-dimethyl-1-benzofuran-6-amine;hydrochloride
2-(4-isothiocyanatophenyl)-N,N-dimethyl-1-benzofuran-6-amine hydrochloride
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002613","CHEMONTID:0003901","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001234","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003921","CHEMONTID:0004150"],"substituents":["2-arylbenzofuran...
null
null
InChI=1S/C23H19ClFNO3/c1-12-6-15(14-4-3-5-17(24)8-14)7-13(2)21(12)22-18(27)9-16(23(22)28)10-20-26-11-19(25)29-20/h3-8,11,16,22H,9-10H2,1-2H3
AEEIOULSIDOBBI-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1C(=O)CC(CC2=NC=C(F)O2)C1=O)C1=CC(Cl)=CC=C1
C23H19ClFNO3
null
null
2-{3'-chloro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-4-[(5-fluoro-1,3-oxazol-2-yl)methyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C14H19N3O2/c1-11(18)15-16-13(14(2,3)4)10-17(19)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,15,18)
AEENIHKFSLAFCO-UHFFFAOYSA-N
CC(=O)NN=C(C=[N](=O)C1=CC=CC=C1)C(C)(C)C
C14H19N3O2
null
null
2-(acetamidoimino)-3,3-dimethyl-N-phenylbutanimine oxide
null
null
null
InChI=1S/C46H33BN2/c1-45(2)32-18-8-7-15-29(32)40-35(45)25-39-42-41(40)30-17-11-16-28-31-23-26-13-5-6-14-27(26)24-38(31)49(43(28)30)47(42)36-21-12-20-34-44(36)48(39)37-22-10-9-19-33(37)46(34,3)4/h5-25H,1-4H3
AEESXKZUDFOZKG-UHFFFAOYSA-N
B12C3=C4C(=CC=C3)C(C5=CC=CC=C5N4C6=C1C(=C7C8=CC=CC=C8C(C7=C6)(C)C)C9=CC=CC1=C9N2C2=CC3=CC=CC=C3C=C12)(C)C
C46H33BN2
B12C3=C4C(=CC=C3)C(C5=CC=CC=C5N4C6=C1C(=C7C8=CC=CC=C8C(C7=C6)(C)C)C9=CC=CC1=C9N2C2=CC3=CC=CC=C3C=C12)(C)C
9,9,20,20-tetramethyl-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,3,5,7,10,12(43),14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene
9,9,20,20-tetramethyl-13,27-diaza-26-boradodecacyclo[24.16.1.1¹³,²¹.1²⁷,³⁸.0²,¹⁰.0³,⁸.0¹²,⁴³.0¹⁴,¹⁹.0²⁸,³⁷.0³⁰,³⁵.0²⁵,⁴⁵.0⁴²,⁴⁴]pentatetraconta-1,3,5,7,10,12(43),14,16,18,21(45),22,24,28,30,32,34,36,38(44),39,41-icosaene
null
null
null
InChI=1S/C15H14N6OS/c1-8-13(20-21(2)15(22)23-8)9-3-4-10-12(7-9)18-14(17-10)11-5-6-16-19-11/h3-8H,1-2H3,(H,16,19)(H,17,18)
AEEVVDDJIPDDDT-UHFFFAOYSA-N
CC1C(=NN(C(=O)S1)C)C2=CC3=C(C=C2)N=C(N3)C4=CC=NN4
C15H14N6OS
CC1C(=NN(C(=O)S1)C)C2=CC3=C(C=C2)N=C(N3)C4=CC=NN4
3,6-dimethyl-5-[2-(1H-pyrazol-5-yl)-3H-benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
3,6-dimethyl-5-[2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazol-6-yl]-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
null
{"ca":1,"jp":2,"us":1,"wo":3}
null
InChI=1S/C19H26N2O7/c1-17(2,15(23)24)20-14(22)19(11-27-18(3,4)28-12-19)21-16(25)26-10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)
AEEWUWRJCHPHBD-UHFFFAOYSA-N
CC(C)(NC(=O)C1(COC(C)(C)OC1)NC(=O)OCC1=CC=CC=C1)C(O)=O
C19H26N2O7
null
null
2-[(5-{[(benzyloxy)carbonyl]amino}-2,2-dimethyl-1,3-dioxan-5-yl)formamido]-2-methylpropanoic acid
null
null
null
InChI=1S/C16H18F3N3O2S/c17-16(18,19)24-12-5-1-10(2-6-12)11-3-7-13(8-4-11)25-15-14(9-23)20-22-21-15/h1-2,5-6,11,13,23H,3-4,7-9H2,(H,20,21,22)/t11-,13+
AEEYSXZRGCIWJH-BJHJDKERSA-N
OCC1=C(NN=N1)S[C@H]1CC[C@H](CC1)C1=CC=C(OC(F)(F)F)C=C1
C16H18F3N3O2S
null
null
(5-{[(1s,4s)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl}-1H-1,2,3-triazol-4-yl)methanol
null
null
null
InChI=1S/C17H15NO4/c1-21-16-14-6-4-3-5-13(14)15(19)18(16)12-9-7-11(8-10-12)17(20)22-2/h3-10,16H,1-2H3
AEEZBKUSFGOVCF-UHFFFAOYSA-N
COC1N(C(=O)C2=CC=CC=C12)C1=CC=C(C=C1)C(=O)OC
C17H15NO4
null
null
methyl 4-(1-methoxy-3-oxo-2,3-dihydro-1H-isoindol-2-yl)benzoate
null
null
null
InChI=1S/C19H21F6NO3/c1-16(26(3)15(27)18(21,22)19(23,24)25)9-8-13(17(2)14(16)29-17)28-10-11-6-4-5-7-12(11)20/h4-7,13-14H,8-10H2,1-3H3/t13-,14+,16?,17-/m1/s1
AEFBJEYYBBCQFF-BBJBPXSTSA-N
[H][C@@]12O[C@]1(C)[C@@H](CCC2(C)N(C)C(=O)C(F)(F)C(F)(F)F)OCC1=C(F)C=CC=C1
C19H21F6NO3
[H]C12OC1(C)C(CCC2(C)N(C)C(=O)C(F)(F)C(F)(F)F)OCC1=C(F)C=CC=C1
null
2,2,3,3,3-pentafluoro-N-[(1S,5R,6R)-5-[(2-fluorophenyl)methoxy]-2,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]-N-methylpropanamide
null
null
null
InChI=1S/C51H101NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(54)52-43(40-41-45-49(56)51(58)50(57)46(63-45)42-62-64(59,60)61)48(55)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53,55-58H,3-42H2,1-2H3,(H,52,54)(H,59,60,61)/t43-,44+,45+,46+,48-,49-,50-,51+/m0/s1
AEFCCPFRLZCHME-XHSUSRKPSA-N
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
C51H101NO11S
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC1C(C(C(C(O1)COS(=O)(=O)O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
[(2R,3R,4R,5R,6R)-6-[(3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
null
{"alternativeParents":["CHEMONTID:0001498","CHEMONTID:0003306","CHEMONTID:0001185","CHEMONTID:0002012","CHEMONTID:0001096","CHEMONTID:0003456","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C44H37BF2N2O5/c1-50-33-16-6-28(7-17-33)38-26-40(30-10-20-35(52-3)21-11-30)48-43(38)42(32-14-24-37(54-5)25-15-32)44-39(29-8-18-34(51-2)19-9-29)27-41(49(44)45(48,46)47)31-12-22-36(53-4)23-13-31/h6-27H,1-5H3
AEFHACAKEYXQSE-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC(=C2[N-]1[B+3]([F-])([F-])[N]1=C(C=C(C1=C2C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
C44H37BF2N2O5
COC1=CC=C(C=C1)C1=CC(=C2[N-]1[B+3]([F-])([F-])[N]1=C(C=C(C1=C2C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
null
2,2-difluoro-4,6,8,10-tetrakis(4-methoxyphenyl)-12-[4-(methyloxidaniumylidene)cyclohexa-2,5-dien-1-ylidene]-1,3-diaza-2-boratricyclo[7.3.0.0³,⁷]dodeca-4,6,8,10-tetraen-2-uide
null
null
null
InChI=1S/C27H22F2N6OS/c1-31-14-19-5-2-3-8-20(19)15-9-10-16(21(28)12-15)13-22(36)24-23(32-26(29)33-24)17-6-4-7-18(11-17)25-34-35-27(30)37-25/h2-12,31H,13-14H2,1H3,(H2,30,35)(H,32,33)
AEFHNWMHLJBKKV-UHFFFAOYSA-N
CNCC1=C(C=CC=C1)C1=CC(F)=C(CC(=O)C2=C(NC(F)=N2)C2=CC(=CC=C2)C2=NN=C(N)S2)C=C1
C27H22F2N6OS
null
null
1-{5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-2-fluoro-1H-imidazol-4-yl}-2-{3-fluoro-2'-[(methylamino)methyl]-[1,1'-biphenyl]-4-yl}ethan-1-one
null
null
null
InChI=1S/C33H50N4O5/c1-6-10-23(5)40-21-27-32(33(38)39)26(24-13-14-28-29(19-24)42-22-41-28)20-36(27)17-18-37(25(11-7-2)12-8-3)31-15-16-34-30(9-4)35-31/h13-16,19,23,25-27,32H,6-12,17-18,20-22H2,1-5H3,(H,38,39)/t23?,26-,27+,32-/m1/s1
AEFRKKQMODSNQC-MLBZOYGYSA-N
CCCC(C)OC[C@H]1[C@@H]([C@H](CN1CCN(C(CCC)CCC)C1=NC(CC)=NC=C1)C1=CC=C2OCOC2=C1)C(O)=O
C33H50N4O5
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(2-ethylpyrimidin-4-yl)(heptan-4-yl)amino]ethyl}-2-[(pentan-2-yloxy)methyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C19H16BrF4N5O4S/c1-3-27-9-29(17(30)11-6-14(33-19(22,23)24)12(21)7-13(11)27)16-18(34(31,32)25-2)28-8-10(20)4-5-15(28)26-16/h4-8,25H,3,9H2,1-2H3
AEFYFQCFTROSJY-UHFFFAOYSA-N
CCN1CN(C2=C(N3C=C(Br)C=CC3=N2)[S](=O)(=O)NC)C(=O)C2=CC(OC(F)(F)F)=C(F)C=C12
C19H16BrF4N5O4S
null
null
6-bromo-2-[1-ethyl-7-fluoro-4-oxo-6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinazolin-3-yl]-N-methylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C29H29N7O2/c1-17(19-9-7-6-8-10-19)30-26(37)25-22-15-20(11-12-23(22)31-18(2)32-25)21-13-14-36-24(16-21)33-28(35-36)34-27(38)29(3,4)5/h6-17H,1-5H3,(H,30,37)(H,34,35,38)/t17-/m0/s1
AEGCPHWKKRVFNM-KRWDZBQOSA-N
C[C@H](NC(=O)C1=NC(C)=NC2=C1C=C(C=C2)C1=CC2=NC(NC(=O)C(C)(C)C)=NN2C=C1)C1=CC=CC=C1
C29H29N7O2
CC(NC(=O)C1=NC(C)=NC2=C1C=C(C=C2)C1=CC2=NC(NC(=O)C(C)(C)C)=NN2C=C1)C1=CC=CC=C1
null
6-[2-(2,2-dimethylpropanamido)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methyl-N-[(1S)-1-phenylethyl]quinazoline-4-carboxamide
null
null
null
InChI=1S/C15H21N2O7/c1-4-23-13(19)15(3,14(20)24-5-2)17(22)12(10-18)11-6-8-16(21)9-7-11/h6-9,12,18H,4-5,10H2,1-3H3
AEGGBMPIGFMSAR-UHFFFAOYSA-N
CCOC(=O)C(C)(N([O])C(CO)C1=CC=[N](=O)C=C1)C(=O)OCC
C15H21N2O7
null
null
[(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)[2-hydroxy-1-(1-oxo-1λ⁵-pyridin-4-yl)ethyl]amino]oxidanyl
null
null
null
InChI=1S/C12F10OS/c13-1-3(15)7(19)11(8(20)4(1)16)24(23)12-9(21)5(17)2(14)6(18)10(12)22
AEGJOYZAOJDXLG-UHFFFAOYSA-N
FC1=C(F)C(F)=C(C(F)=C1F)[S](=O)C1=C(F)C(F)=C(F)C(F)=C1F
C12F10OS
C1(=C(C(=C(C(=C1F)F)S(=O)C2=C(C(=C(C(=C2F)F)F)F)F)F)F)F
1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfinylbenzene
1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorobenzenesulfinyl)benzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenyl sulfoxide","Halobenzene","Fluorobenzene","Aryl halide","Aryl fluoride","Sulfoxide","Sulfinyl compound","Organ...
{"jp":5,"cn":5,"ep":3,"us":9}
null
InChI=1S/C12H14N2O3.C6H3N3O7/c1-15-10-7-5-4-6-14-9(7)8(13)11(16-2)12(10)17-3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-6H,13H2,1-3H3;1-2,10H
AEGMEBYSJITYMA-UHFFFAOYSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.COC1=C(N)C2=C(C=CC=N2)C(OC)=C1OC
C18H17N5O10
OC1=C(C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O.COC1=C(N)C2=C(C=CC=N2)C(OC)=C1OC
null
2,4,6-trinitrophenol; 5,6,7-trimethoxyquinolin-8-amine
null
null
null
InChI=1S/C28H38ClN3O4S2/c1-21-7-6-10-27(29)28(21)38(35,36)32-19-24-17-30(18-25(24)20-32)14-13-26(22-8-4-3-5-9-22)23-11-15-31(16-12-23)37(2,33)34/h3-10,23-26H,11-20H2,1-2H3/t24-,25+,26?
AEGVTTNCITWLQH-IQCGEYIDSA-N
CC1=C(C(=CC=C1)Cl)S(=O)(=O)N2C[C@H]3CN(C[C@H]3C2)CCC(C4CCN(CC4)S(=O)(=O)C)C5=CC=CC=C5
C28H38ClN3O4S2
CC1=C(C(=CC=C1)Cl)S(=O)(=O)N2CC3CN(CC3C2)CCC(C4CCN(CC4)S(=O)(=O)C)C5=CC=CC=C5
(3aS,6aR)-5-(2-chloro-6-methylphenyl)sulfonyl-2-[3-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
4-{3-[(3aR,6aS)-5-(2-chloro-6-methylbenzenesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl}-1-methanesulfonylpiperidine
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001091","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003449","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C22H18Cl2F4N6O3S/c1-32-18(17(24)20(29-32)37-21(27)28)10-7-15(36-3)16(8-11(10)19(25)26)38-9-12-13(23)5-4-6-14(12)34-22(35)33(2)30-31-34/h4-8,19,21H,9H2,1-3H3
AEGWFTBIUDKRIZ-UHFFFAOYSA-N
COC1=CC(C2=C(Cl)C(OC(F)F)=NN2C)=C(C=C1SCC1=C(C=CC=C1Cl)N1N=NN(C)C1=O)C(F)F
C22H18Cl2F4N6O3S
null
null
1-{3-chloro-2-[({4-[4-chloro-3-(difluoromethoxy)-1-methyl-1H-pyrazol-5-yl]-5-(difluoromethyl)-2-methoxyphenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H16BrF3N6O2/c1-3-7-25-14(22-23-24-25)21-12(26)8-5-6-9(15(17,18)19)10(11(8)16)13(27)20-4-2/h5-6H,3-4,7H2,1-2H3,(H,20,27)(H,21,22,24,26)
AEGZUJOGLFVRBS-UHFFFAOYSA-N
CCCN1N=NN=C1NC(=O)C1=C(Br)C(C(=O)NCC)=C(C=C1)C(F)(F)F
C15H16BrF3N6O2
null
null
2-bromo-N3-ethyl-N1-(1-propyl-1H-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzene-1,3-dicarboxamide
null
null
null
InChI=1S/C21H19ClN2O3/c1-3-11-27-21(26)18-13-23-19(15-6-4-5-14(2)12-15)24(20(18)25)17-9-7-16(22)8-10-17/h4-10,12-13H,3,11H2,1-2H3
AEHBVQLDSNSDDC-UHFFFAOYSA-N
CCCOC(=O)C1=CN=C(N(C2=CC=C(Cl)C=C2)C1=O)C1=CC(C)=CC=C1
C21H19ClN2O3
null
null
propyl 1-(4-chlorophenyl)-2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null