Mrv0541 02241215102D          

 50 54  0  0  0  0            999 V2000
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    0.9525    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.2611    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.5111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3839    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844   -0.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -1.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4535   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2611   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6891    0.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5962   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1697    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844    0.6053    0.0000 O   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
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
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 26 27  2  0  0  0  0
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 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 49  1  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
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
CHEM033197

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)

> <INCHI_KEY>
DZZRFXSVXQHJLV-UHFFFAOYSA-N

> <FORMULA>
C33H32N2O15

> <MOLECULAR_WEIGHT>
696.6116

> <EXACT_MASS>
696.180268364

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
66.6319952040732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-2.6483370681384124

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1297242901017777

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4551562621516734

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678967041582122

> <JCHEM_POLAR_SURFACE_AREA>
275.67999999999995

> <JCHEM_REFRACTIVITY>
191.25439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gomphrenin II

> <CAS>
143022-02-0

> <SYNONYMS>
Isogomphrenin II

$$$$