Mrv1533004241518222D
20 23 0 0 0 0 999 V2000
1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 -3.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 -2.9890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2508 -2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 -0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2508 -0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 -0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 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 -0.2854 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 -1.5229 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 2 1 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 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 2 0 0 0 0
3 11 1 0 0 0 0
6 11 1 0 0 0 0
2 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 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
12 20 1 0 0 0 0
15 20 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0015629
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2/c1-12(15-10-19-17-8-4-2-6-13(15)17)16-11-20-18-9-5-3-7-14(16)18/h2-12,19-20H,1H3
> <INCHI_KEY>
WOJBBIJJRKFKOJ-UHFFFAOYSA-N
> <FORMULA>
C18H16N2
> <MOLECULAR_WEIGHT>
260.34
> <EXACT_MASS>
260.131348523
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
29.75773775886976
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-[1-(1H-indol-3-yl)ethyl]-1H-indole
> <ALOGPS_LOGP>
4.93
> <JCHEM_LOGP>
4.549582925333333
> <ALOGPS_LOGS>
-5.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.06842577911525
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.40418258533343
> <JCHEM_POLAR_SURFACE_AREA>
31.58
> <JCHEM_REFRACTIVITY>
82.51680000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.90e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(1H-indol-3-yl)ethyl]-1H-indole
> <JCHEM_VEBER_RULE>
1
$$$$