Mrv0541 05061304512D
10 10 0 0 0 0 999 V2000
-1.4974 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 4 1 0 0 0 0
6 4 2 0 0 0 0
7 2 1 0 0 0 0
8 5 2 0 0 0 0
8 7 1 0 0 0 0
9 3 1 0 0 0 0
9 6 1 0 0 0 0
9 8 1 0 0 0 0
10 7 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029759
> <DATABASE_NAME>
hmdb
> <SMILES>
CCN1C=CC=C1C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
> <INCHI_KEY>
HQADRFRTIALOCB-UHFFFAOYSA-N
> <FORMULA>
C8H11NO
> <MOLECULAR_WEIGHT>
137.179
> <EXACT_MASS>
137.084063979
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
15.215543582806896
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(1-ethyl-1H-pyrrol-2-yl)ethan-1-one
> <ALOGPS_LOGP>
1.35
> <JCHEM_LOGP>
1.1112625913333334
> <ALOGPS_LOGS>
-2.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.619029431974322
> <JCHEM_PKA_STRONGEST_BASIC>
-7.786093898232092
> <JCHEM_POLAR_SURFACE_AREA>
22
> <JCHEM_REFRACTIVITY>
40.7424
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(1-ethylpyrrol-2-yl)ethanone
> <JCHEM_VEBER_RULE>
1
$$$$