Mrv0541 05061307082D          

 29 29  0  0  0  0            999 V2000
    0.2725    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -2.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -3.9677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20  8  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 18  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027677

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N4O4/c1-28-18-15-17(16-19(29-2)21(18)27)7-8-20(26)25(14-6-10-23)13-4-3-11-24-12-5-9-22/h7-8,15-16,24,27H,3-6,9-14,22-23H2,1-2H3/b8-7-

> <INCHI_KEY>
WBJCGTCMGYUEFL-FPLPWBNLSA-N

> <FORMULA>
C21H36N4O4

> <MOLECULAR_WEIGHT>
408.5349

> <EXACT_MASS>
408.27365566

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0198741369205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-1.2429870835328272

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.29057800764637

> <JCHEM_PKA_STRONGEST_BASIC>
10.669533295111918

> <JCHEM_POLAR_SURFACE_AREA>
123.07000000000001

> <JCHEM_REFRACTIVITY>
117.44759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sinapoylspermine

> <CAS>
70185-65-8

$$$$