21722
  -OEChem-10061700233D

 49 51  0     0  0  0  0  0  0999 V2000
    0.1212    0.0640   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -0.7556    0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.7415    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.0501    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -2.2137    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -0.4336    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -2.9712   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    1.3934    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -1.1405    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    1.3689   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.5767   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -2.5497   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -0.3755   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -0.3297    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    2.6318    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    2.5177   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -0.7854   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    3.7893   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    3.7307   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    0.6057    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464   -1.2787   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -2.4938    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -2.5538    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.0953    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    0.4229    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.8499   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -4.0424   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -1.2442    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -0.5126   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -1.6198   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -3.3170   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -3.1572    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -3.0304   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -1.3860   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    0.2578   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.7007    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.9592    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    2.6965    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    2.4872   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.1578   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.8108   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    4.7435   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    4.6414   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    0.9257    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    1.3358    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    0.6522    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043   -0.6751   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093   -2.3090   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325   -1.3090    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13496

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCN1C2=C(CCCCCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3

> <INCHI_KEY>
PLIGPBGDXASWPX-UHFFFAOYSA-N

> <FORMULA>
C19H28N2

> <MOLECULAR_WEIGHT>
284.447

> <EXACT_MASS>
284.22524891

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59929430914197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-5-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.479773335666667

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.663003708885615

> <JCHEM_POLAR_SURFACE_AREA>
8.17

> <JCHEM_REFRACTIVITY>
91.6414

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iprindole

> <JCHEM_VEBER_RULE>
1

$$$$