Mrv1533004171508362D          

 39 42  0  0  0  0            999 V2000
    7.0240    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -0.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    2.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    2.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    3.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151   -2.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -2.7064    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
  6 35  1  0  0  0  0
 14 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044277

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)

> <INCHI_KEY>
UXAFRQPVHYZDED-UHFFFAOYSA-N

> <FORMULA>
C27H33NO11

> <MOLECULAR_WEIGHT>
547.557

> <EXACT_MASS>
547.205360887

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.20031598760636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3,4,14-trimethoxy-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl)acetamide

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.9519735789999995

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.188452949534568

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199022841629446

> <JCHEM_PKA_STRONGEST_BASIC>
-1.157779403395827

> <JCHEM_POLAR_SURFACE_AREA>
173.24

> <JCHEM_REFRACTIVITY>
139.0377

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,4,14-trimethoxy-13-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
colchicoside

> <CAS>
477-29-2

> <TYPES>
PFAS; Phytotoxin

$$$$