Mrv0541 04191212172D          

 29 31  0  0  1  0            999 V2000
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0015   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  6  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 11 22  1  0  0  0  0
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  6 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4020

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)

> <INCHI_KEY>
IAKHMKGGTNLKSZ-UHFFFAOYSA-N

> <FORMULA>
C22H25NO6

> <MOLECULAR_WEIGHT>
399.437

> <EXACT_MASS>
399.168187537

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.40842276748191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl}acetamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.4619885703333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72567746371771

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.057997338591893

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0375340554539807

> <JCHEM_POLAR_SURFACE_AREA>
83.09

> <JCHEM_REFRACTIVITY>
111.37559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colchicine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4020

> <NAME>
Colchicine

> <CAS>
64-86-8

> <SYNONYMS>
Colchicin; Colchicina; Colchicinum; Colcrys

> <TYPES>
Organic Compound; Ether; Ester; Drug; Tubulin Modulator; Plant Toxin; Gout Suppressant; Metabolite; Natural Compound

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