8249
  -OEChem-11181913023D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.9028   -1.0354   -0.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.0283   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.8493    0.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.2338   -0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    1.5019    1.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.9938   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -0.6896   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -2.0941    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.3902   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.5938    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    1.5957   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    0.6118    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    1.7066    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -0.9908   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.1784    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -2.1147   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.8295   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -3.0780   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -2.0164    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.3151   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -1.4402    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    2.4481   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.6983    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    2.6453    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -2.6229    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -1.7272    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    3.1303    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1441   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    0.8326    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    2.4279    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00914

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NC(=N)NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)

> <INCHI_KEY>
ICFJFFQQTFMIBG-UHFFFAOYSA-N

> <FORMULA>
C10H15N5

> <MOLECULAR_WEIGHT>
205.2596

> <EXACT_MASS>
205.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.143145874481135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-(2-phenylethyl)methanimidamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
0.8327289916666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.183435879887664

> <JCHEM_PKA_STRONGEST_BASIC>
11.973029263601687

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
80.7156

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$