1103
  -OEChem-10051719083D

 40 39  0     0  0  0  0  0  0999 V2000
    3.1077    0.3677   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.3632   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    0.3370    0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0357   -0.3745    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.4524   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.3840   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -0.4433   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    0.4577   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -0.4740    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.4683    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    0.3529    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.3695    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   -0.5097    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    0.4824    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    1.1104    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    1.0969   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -1.0453    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -1.0333   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -1.0965   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -1.0808    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    1.1184   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    1.0944    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.1306   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -1.1143    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    1.1290   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.1042    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    0.9691   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -0.9608   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.0128   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    1.0037    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -1.0252   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797   -1.0247    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -1.1647    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736   -1.1448   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8659    1.1329    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    1.1216   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671   -0.2481    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536    0.9309   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8736    0.2038   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494   -0.9645   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2

> <INCHI_KEY>
PFNFFQXMRSDOHW-UHFFFAOYSA-N

> <FORMULA>
C10H26N4

> <MOLECULAR_WEIGHT>
202.3402

> <EXACT_MASS>
202.215746852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.8741949485898255

> <JCHEM_AVERAGE_POLARIZABILITY>
26.694691643339382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.4540076160000006

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.799251803165692

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
62.558200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$