9801
  -OEChem-10051720433D

 52 54  0     1  0  0  0  0  0999 V2000
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    1.3370    0.4651   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.4245   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.2420   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.3461   -1.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -1.0061   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.7077    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    1.5555   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    2.3304   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    0.6129    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.5854   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.4250    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -1.7053   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    1.2019   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -0.6060    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.9838    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.9302   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    0.6469    2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -3.0502   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    1.4236    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -3.6625   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    1.1460    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.4769    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.1127    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -1.1176    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.7037    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.2408   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    2.4668   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.2439   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.9564   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.3228   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    2.4634   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    1.4359   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    2.5917   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    2.0186   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    3.3450   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    2.3893   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.0379   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.0346    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.2621   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    1.4156   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664   -0.8958   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    1.9410    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.4078   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.4301    3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -3.6195   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    1.8084   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -4.7094   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    1.3174    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311   -2.4354    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3925    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -1.7960    3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
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 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04825

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3

> <INCHI_KEY>
IFFPICMESYHZPQ-UHFFFAOYSA-N

> <FORMULA>
C24H27N

> <MOLECULAR_WEIGHT>
329.4779

> <EXACT_MASS>
329.214349869

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996698443650619

> <JCHEM_AVERAGE_POLARIZABILITY>
39.764886264560694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,3-diphenylpropyl)(1-phenylpropan-2-yl)amine

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.115356931666668

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.48113787755236

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
107.09200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$