Mrv1909 09222115182D          

 29 31  0  0  1  0            999 V2000
   -0.1434   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.1334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9252   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -1.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    2.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  2  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11 14  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  6  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 15  2  0  0  0  0
 21  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 13  9  1  0  0  0  0
 19 17  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01394

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](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)/t16-/m0/s1

> <INCHI_KEY>
IAKHMKGGTNLKSZ-INIZCTEOSA-N

> <FORMULA>
C22H25NO6

> <MOLECULAR_WEIGHT>
399.443

> <EXACT_MASS>
399.168187529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0650528611183224

> <JCHEM_AVERAGE_POLARIZABILITY>
41.8870499472867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.562720435758493

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.057829206375732

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1577032230916309

> <JCHEM_POLAR_SURFACE_AREA>
83.09000000000002

> <JCHEM_REFRACTIVITY>
111.37559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01394

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Colchicine

> <SYNONYMS>
Colchicin; Colchicina; Colchicine; Colchicinum

> <PRODUCTS>
Colchicine; Colchicine Tab 0.6mg; Colchicine Tab 1mg; Colcrys; Euro-colchicine; Gloperba; Jamp-colchicine; Lodoco; Mitigare; Myinfla; PMS-colchicine; PMS-colchicine ER; Probenecid and Colchicine; Sandoz Colchicine; Verban Ont

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