1102
  -OEChem-10051720183D

 29 28  0     0  0  0  0  0  0999 V2000
   -0.6319   -0.3844   -0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    0.3086    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584   -0.3239    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.4840   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.4191   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    0.3444   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.4644   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -0.3547    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.5050    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.5156    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -1.1265   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -1.1439    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.0740   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    1.0545    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.9958   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    1.0036    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    1.1026    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    1.1228   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.9841   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.0073    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -1.0126   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -1.1500    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -1.1620   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    1.1527   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    1.1688    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    0.9290    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    0.9179   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -0.9160   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    0.2664   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03566

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

> <INCHI_KEY>
ATHGHQPFGPMSJY-UHFFFAOYSA-N

> <FORMULA>
C7H19N3

> <MOLECULAR_WEIGHT>
145.2459

> <EXACT_MASS>
145.157897623

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9319710943275084

> <JCHEM_AVERAGE_POLARIZABILITY>
18.802478340004217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)(3-aminopropyl)amine

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.1495639400000002

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.676624477088431

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
44.968399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$