Mrv1533004171512522D
11 12 0 0 0 0 999 V2000
2.5645 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 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 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
3 11 2 0 0 0 0
7 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341332
> <DATABASE_NAME>
hmdb
> <SMILES>
O=CC1=C2NC=CC2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-6,10H
> <INCHI_KEY>
XQVZDADGTFJAFM-UHFFFAOYSA-N
> <FORMULA>
C9H7NO
> <MOLECULAR_WEIGHT>
145.161
> <EXACT_MASS>
145.052763849
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.939686187694367
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1H-indole-7-carbaldehyde
> <ALOGPS_LOGP>
1.92
> <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>
14.97551133438175
> <JCHEM_PKA_STRONGEST_BASIC>
-7.245225704311775
> <JCHEM_POLAR_SURFACE_AREA>
32.86
> <JCHEM_REFRACTIVITY>
43.7285
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1H-indole-7-carbaldehyde
> <JCHEM_VEBER_RULE>
1
$$$$