134222
  -OEChem-10261720043D

 46 48  0     0  0  0  0  0  0999 V2000
    5.3788   -0.9907    0.9608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    2.8646   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -0.2917    0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.6136   -0.6418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.6621    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    0.4853    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.1330    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    1.3858   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    2.0607   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.3073   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    1.2239   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -2.6853    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -2.5282   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    2.0560   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.4468    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -0.5292    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.6151   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    1.9993    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.1944    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -0.1406    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    0.9395   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -3.9326   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -2.3379   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -1.8578    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.8580    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    0.4009   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    1.9744   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    2.9907   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    2.3460   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -3.6943    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -2.6210   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -3.3063   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.5812   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -0.1416    2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.3651    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    2.4637   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    2.5783    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    1.1510    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    1.2695   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -4.7475   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964   -4.0236    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -4.0890    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -3.0647   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -1.3359   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -2.3528   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    3.2969   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 46  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C(O)=C2C(=C1[H])N(C1=C(C([H])=C([H])C(Cl)=C1[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2O/c1-21(2)11-4-12-22-17-5-3-6-19(23)16(17)10-8-14-7-9-15(20)13-18(14)22/h3,5-7,9,13,23H,4,8,10-12H2,1-2H3

> <INCHI_KEY>
INPXEQNHQVLPFN-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN2O

> <MOLECULAR_WEIGHT>
330.86

> <EXACT_MASS>
330.1498911

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.452441523981534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-7-ol

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.190533061076102

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.014946625699906

> <JCHEM_PKA_STRONGEST_BASIC>
9.125291722535378

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
97.39129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$