2218
  -OEChem-10051719353D

 54 56  0     1  0  0  0  0  0999 V2000
   -0.1151   -0.6672   -0.3212 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.4464   -0.1373    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -1.8404   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -1.7466   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.8889    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.0965   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -1.1775    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -0.8648   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -0.8571    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    0.6182   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -0.5126   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -0.6765    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -1.1135    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371    0.0062   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -0.0754    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.3392   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.2048    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8761   -0.4435   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    1.2174    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    2.6222   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    2.4879    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091   -1.8462   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    2.2515   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    3.1966    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.7491   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -2.7531   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.2040   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -1.4444    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -2.9274    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.0778   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -1.8111   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    0.0585    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -1.6567    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.4571   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.7467    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -2.1278    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -1.1217    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    0.4733   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.3294    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    0.9221   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    0.6806    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    0.2284   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718   -0.3339    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.4830    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    1.3241    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    3.1761   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    2.9363    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -2.0456   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -2.6196    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -1.9595   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    3.2522   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.2683   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    2.0931   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    4.1961    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
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  8 30  1  0  0  0  0
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  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
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 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01429

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3

> <INCHI_KEY>
NZLBHDRPUJLHCE-UHFFFAOYSA-N

> <FORMULA>
C22H30N2

> <MOLECULAR_WEIGHT>
322.487

> <EXACT_MASS>
322.24089897

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000520076486191

> <JCHEM_AVERAGE_POLARIZABILITY>
40.021818128516614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(diethylamino)propyl]-N-phenyl-2,3-dihydro-1H-inden-2-amine

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
4.986299744

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.938192563040205

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
105.21570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$