Mrv0541 02241220102D          

 28 29  0  0  0  0            999 V2000
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   -1.0699   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6430   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027671

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7+,14-8+

> <INCHI_KEY>
PYVBFDCHJDMSMM-FNCQTZNRSA-N

> <FORMULA>
C22H24N2O4

> <MOLECULAR_WEIGHT>
380.437

> <EXACT_MASS>
380.173607266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.977956534552206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.9043062473333334

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.721097168664974

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119037425396323

> <JCHEM_PKA_STRONGEST_BASIC>
1.824683880961912

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
111.06040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Di-4-coumaroylputrescine

> <CAS>
37946-59-1

$$$$