4205
  -OEChem-10051719133D

 39 42  0     1  0  0  0  0  0999 V2000
   -0.4551   -1.1860   -0.0216 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3039   -1.0722   -0.0796 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4696   -2.3480   -0.8576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    0.0547   -0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5096    0.1385    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -2.4122   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -2.2585    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    1.3970   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.3489   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    1.6610    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.5693    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -0.5127    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.9537    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    2.4596   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    2.9577    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -0.6898    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    3.7401   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    3.9903   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -1.6942   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -2.4920   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.0696   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    0.2990    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    1.0063   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -3.2732    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -2.6263   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -3.1591    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -2.1968    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.9679    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.1590    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376   -1.8388    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -0.0934    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -0.8370    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.2921   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    3.1683    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.0467    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    4.5388   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    4.9847    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -1.8488   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -3.2986   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00370

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3

> <INCHI_KEY>
RONZAEMNMFQXRA-UHFFFAOYSA-N

> <FORMULA>
C17H19N3

> <MOLECULAR_WEIGHT>
265.3529

> <EXACT_MASS>
265.157897623

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.30325184194177957

> <JCHEM_AVERAGE_POLARIZABILITY>
30.400489854496158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.2079827549999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.668255157410681

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
82.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$