3071
  -OEChem-10051722363D

 33 36  0     0  0  0  0  0  0999 V2000
   -2.2633    2.1103    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.1084    0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.0010   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.6209   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -0.6374   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -0.0138   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.0158   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    0.9424    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9405    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.9259   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.9239   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -1.3142   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    1.3162   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    0.6623    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.6604    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -1.6089    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    1.6108    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -0.6343    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.6363    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -0.7604   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    0.7510   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    2.7410   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -2.7359   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    2.9779    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -2.9761    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -2.0863   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.0882   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    1.4202    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -1.4184    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -2.6100    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    2.6120    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852   -0.8849    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    0.8869    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11875

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFTRKSBEFQDZKX-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C(C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

> <INCHI_KEY>
VFTRKSBEFQDZKX-UHFFFAOYSA-N

> <FORMULA>
C17H14N2

> <MOLECULAR_WEIGHT>
246.313

> <EXACT_MASS>
246.115698459

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.57837791167674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1H-indol-3-yl)methyl]-1H-indole

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.262563828999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.180528868983043

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.516569971636592

> <JCHEM_POLAR_SURFACE_AREA>
31.58

> <JCHEM_REFRACTIVITY>
77.96820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-diindolylmethane

> <JCHEM_VEBER_RULE>
1

$$$$