Mrv1652307132200502D
20 24 0 0 0 0 999 V2000
-3.4625 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7175 -2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 -2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -3.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2785 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -3.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7479 -3.9495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4153 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3354 -2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 -2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6910 -1.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 -2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2223 -3.6361 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
9 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
7 15 1 0 0 0 0
15 16 2 0 0 0 0
4 16 1 0 0 0 0
12 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
11 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341058
> <DATABASE_NAME>
hmdb
> <SMILES>
C1=CC2=C(C=C1)C1=CC3=NC4=CC=CC=C4C3=CC1=N2
> <INCHI_IDENTIFIER>
InChI=1S/C18H10N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10H
> <INCHI_KEY>
HLVSZSQYBQCBQG-UHFFFAOYSA-N
> <FORMULA>
C18H10N2
> <MOLECULAR_WEIGHT>
254.292
> <EXACT_MASS>
254.08439833
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
29.124426976309195
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
indolo[3,2-b]carbazole
> <ALOGPS_LOGP>
3.63
> <JCHEM_LOGP>
4.737314906
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.7762583248200996
> <JCHEM_POLAR_SURFACE_AREA>
24.72
> <JCHEM_REFRACTIVITY>
85.30820000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
indolo[3,2-b]carbazole
> <JCHEM_VEBER_RULE>
1
$$$$