Mrv1533004261514432D
11 12 0 0 0 0 999 V2000
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
4 8 1 0 0 0 0
8 9 2 0 0 0 0
1 9 1 0 0 0 0
3 10 1 0 0 0 0
10 11 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341228
> <DATABASE_NAME>
hmdb
> <SMILES>
O=CC1=C2C=CNC2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
> <INCHI_KEY>
JFDDFGLNZWNJTK-UHFFFAOYSA-N
> <FORMULA>
C9H7NO
> <MOLECULAR_WEIGHT>
145.161
> <EXACT_MASS>
145.052763849
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.930174599084197
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1H-indole-4-carbaldehyde
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
1.7845101536666665
> <ALOGPS_LOGS>
-1.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.111421987703853
> <JCHEM_PKA_STRONGEST_BASIC>
-7.171352023907458
> <JCHEM_POLAR_SURFACE_AREA>
32.86
> <JCHEM_REFRACTIVITY>
43.7285
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.53e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1H-indole-4-carbaldehyde
> <JCHEM_VEBER_RULE>
1
$$$$