Mrv0541 02241205292D          

 31 31  0  0  0  0            999 V2000
   -3.0867    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    4.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172    5.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460    4.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469    4.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3198    5.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901    6.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    6.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    4.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    5.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    4.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    4.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    3.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    3.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930    2.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667    2.6732    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  2  0  0  0  0
  4  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2489

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCCCCNCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)

> <INCHI_KEY>
VRQNABCCOFCGJL-UHFFFAOYSA-N

> <FORMULA>
C23H41N5O3

> <MOLECULAR_WEIGHT>
435.6033

> <EXACT_MASS>
435.320940203

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22065872182429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[4-({3-[(3-aminopropyl)amino]propyl}amino)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)butanamide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-0.9445781959812416

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.048949821242427

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28915635505211

> <JCHEM_PKA_STRONGEST_BASIC>
10.918867422474063

> <JCHEM_POLAR_SURFACE_AREA>
128.51000000000002

> <JCHEM_REFRACTIVITY>
125.12719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
philanthotoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2489

> <NAME>
Philanthotoxin

> <CAS>
77108-00-0

> <SYNONYMS>
Delta-philanthotoxin; Delta-PTX; Philanthotoxin 433

> <TYPES>
Organic Compound; Amine; Amide; Insect Toxin; Animal Toxin; Natural Compound

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