25382
  -OEChem-10061700213D

 47 49  0     0  0  0  0  0  0999 V2000
    4.8149   -0.5924   -0.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.8792   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.6063   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    1.6474   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -1.2616    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.9700    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.5108    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    0.9229   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    1.5961   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.3585   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    3.0570   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -1.1752    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -2.5894    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.7082    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -0.5139    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -2.6834    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    3.7747    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -3.2940    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    3.1002    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -1.2610   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731   -1.2807   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -0.5287    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    1.9521   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.4254   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.4230   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    1.5812    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    2.6412   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    1.1398   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -0.9259   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    3.6284   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -2.2584    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -3.1005    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    1.2769    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.5148    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    0.4726   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -3.2318   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    4.8596    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -4.3198    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    3.6552    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -2.3054   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -1.2835   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -1.3072   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -2.3100   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286   -0.7447   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658   -0.1837    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -1.5013    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.2099    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
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  9 28  1  0  0  0  0
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 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13384

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC=C1C2=CC=CC=C2C(C)(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3

> <INCHI_KEY>
GWWLWDURRGNSRS-UHFFFAOYSA-N

> <FORMULA>
C21H25N

> <MOLECULAR_WEIGHT>
291.438

> <EXACT_MASS>
291.198699809

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1626452689153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl]dimethylamine

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.952032466333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738727592221

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
116.42429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melitracen

> <JCHEM_VEBER_RULE>
1

$$$$