Mrv1652303102016472D          

 10  9  0  0  0  0            999 V2000
   11.1540  -15.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9790  -15.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914  -14.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164  -14.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289  -13.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4538  -13.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8662  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6912  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1037  -12.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9287  -12.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095970

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCC\C=N\CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+

> <INCHI_KEY>
YAVLYBVKPXLZEQ-UXBLZVDNSA-N

> <FORMULA>
C7H17N3

> <MOLECULAR_WEIGHT>
143.23

> <EXACT_MASS>
143.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.89585800700923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-(4-aminobutylidene)(3-aminopropyl)amine

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-1.2811043586666666

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.366991077088812

> <JCHEM_POLAR_SURFACE_AREA>
64.39999999999999

> <JCHEM_REFRACTIVITY>
44.301399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydrospermidine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095970

> <GENERIC_NAME>
Dehydrospermidine

$$$$