Mrv0541 02081303232D          

 32 33  0  0  0  0            999 V2000
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   -3.6609   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -8.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -8.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0885   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -6.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3404   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -7.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3430   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9140   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7706   -8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027674

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+

> <INCHI_KEY>
QYBCBMVQSCJMSA-VOMDNODZSA-N

> <FORMULA>
C25H31N3O4

> <MOLECULAR_WEIGHT>
437.5313

> <EXACT_MASS>
437.231456495

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.37231496499891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.3636353343971797

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.627955274776435

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.082950840153808

> <JCHEM_PKA_STRONGEST_BASIC>
10.310535432801695

> <JCHEM_POLAR_SURFACE_AREA>
110.69

> <JCHEM_REFRACTIVITY>
128.65019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N1,N10-Dicoumaroylspermidine

> <CAS>
65715-79-9

$$$$