162817
  -OEChem-10261720143D

 41 44  0     1  0  0  0  0  0999 V2000
   -5.1061    0.4712   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    1.2556   -0.1174 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.2205    1.8109   -0.0634 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3734    0.1988   -0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7248    0.4485    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    2.6313   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -1.2689   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    2.7996    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    1.0564   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -1.7463    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.7991    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.0742    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    2.0090    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2119   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.8355   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -3.1288    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.1199    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -3.5807   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    1.6408   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -4.0397   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    0.6636   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    0.3378   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    0.2689    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -0.2698   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    3.3536    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    2.8686   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    3.8137    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    2.7077    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.3489    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -0.1873    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    1.2979    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    1.8870    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    3.0110    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -1.8783   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    2.6037   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -3.5050    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -0.8897    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -4.2848   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    2.2572   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -5.1040    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106   -0.2467    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 41  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])([H])C1=C([H])C(O)=C([H])C([H])=C1N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O/c1-19-8-9-20-17-7-6-15(21)11-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3

> <INCHI_KEY>
YTMQIPGEXLWJTN-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O

> <MOLECULAR_WEIGHT>
280.371

> <EXACT_MASS>
280.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.854948587579493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-17-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.527632330333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.297699568333144

> <JCHEM_PKA_STRONGEST_BASIC>
6.853823826140316

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
86.47959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-17-ol

> <JCHEM_VEBER_RULE>
1

$$$$