Mrv1652311141918222D          

 17 16  0  0  0  0            999 V2000
10026.169810026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.886910025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.601510026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.316410025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.030910026.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10029.745510025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.460110026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.174710025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.889610026.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.456510025.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10024.741010026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.025610025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.312210026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.596810025.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10021.881310026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.167910025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.881310027.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001186

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)NCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)

> <INCHI_KEY>
GUNURVWAJRRUAV-UHFFFAOYSA-N

> <FORMULA>
C12H28N4O

> <MOLECULAR_WEIGHT>
244.3769

> <EXACT_MASS>
244.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.67903315909775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-1.6351610130000012

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.295172537507565

> <JCHEM_PKA_STRONGEST_BASIC>
10.79088463554729

> <JCHEM_POLAR_SURFACE_AREA>
79.17999999999999

> <JCHEM_REFRACTIVITY>
72.002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(1)-acetylspermine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001186

> <GENERIC_NAME>
N1-Acetylspermine

> <SYNONYMS>
N'-Acetylspermine; N'-Monoacetylspermine; N(1)-Acetylspermine; N-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-Acetamide; N-Acetylspermine; N1-Acetylspermine

$$$$