Mrv0541 02241218342D          

 50 55  0  0  0  0            999 V2000
    0.6570    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    3.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    3.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    7.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    7.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    5.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    4.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    4.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -2.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -5.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -6.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -7.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    8.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -0.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    2.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -1.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    1.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -3.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -4.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -5.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -7.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -8.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  2  0  0  0  0
 33 34  1  0  0  0  0
 33 37  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034544

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+

> <INCHI_KEY>
ZPNFTINOYMQICL-PWSZKDBUSA-N

> <FORMULA>
C39H36N4O7

> <MOLECULAR_WEIGHT>
672.7257

> <EXACT_MASS>
672.258399526

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
69.78903292571484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}prop-2-enamide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.6314790483333335

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.201997294808328

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.629726656903548

> <JCHEM_PKA_STRONGEST_BASIC>
1.51122983246787

> <JCHEM_POLAR_SURFACE_AREA>
179.92999999999998

> <JCHEM_REFRACTIVITY>
193.9308

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin

> <CAS>
175702-02-0

$$$$