Mrv1909 08291916262D          

 29 31  0  0  0  0            999 V2000
    1.5914    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.8936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0606   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -2.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -1.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -1.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  4  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  2  0  0  0  0
 15 22  1  6  0  0  0
 23 11  1  0  0  0  0
 24 16  2  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26 17  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 15 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02756

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCC2=CC(OC)=C(O)C(OC)=C2C2=CC=C(OC)C(=O)C=C12)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

> <INCHI_KEY>
DPOVAJCRYIUTBD-HNNXBMFYSA-N

> <FORMULA>
C21H23NO6

> <MOLECULAR_WEIGHT>
385.416

> <EXACT_MASS>
385.152537465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58220293155206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(10S)-4-hydroxy-3,5,14-trimethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.1356986413333328

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.653325634203407

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.623292259573584

> <JCHEM_PKA_STRONGEST_BASIC>
3.109666102722611

> <JCHEM_POLAR_SURFACE_AREA>
97.58000000000001

> <JCHEM_REFRACTIVITY>
107.41499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10S)-4-hydroxy-3,5,14-trimethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02756

> <NAME>
2-Demethylcolchicine

> <UNII>
V9U19L3N0J

$$$$