3241
  -OEChem-10051719223D

 34 37  0     1  0  0  0  0  0999 V2000
   -0.4582   -1.0870    0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -3.0967    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -2.6207   -1.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -0.8801    1.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6458    0.0562    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -2.3463    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.1426    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.4026    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.8866    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.2438    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -2.3118   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.3559   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    2.3040   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.5715   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.1185    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.5506   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    1.8788   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    0.3108   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    1.6607   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.4801    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -2.4802    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -2.7709    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.7654    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    2.9719    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -1.3874   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    3.3461   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.6272   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    3.1805    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    0.2149   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    2.5826   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -0.0655   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    2.3540   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -3.5094   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.9399   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00751

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)

> <INCHI_KEY>
WHWZLSFABNNENI-UHFFFAOYSA-N

> <FORMULA>
C16H15N3

> <MOLECULAR_WEIGHT>
249.3104

> <EXACT_MASS>
249.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9831695427491423

> <JCHEM_AVERAGE_POLARIZABILITY>
27.328637193742555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.073111085666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.766532501729468

> <JCHEM_POLAR_SURFACE_AREA>
41.62

> <JCHEM_REFRACTIVITY>
76.90140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$