Mrv1909 08291916282D          

 29 31  0  0  0  0            999 V2000
    1.4540    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    0.9691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9232   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    2.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -0.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -0.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.7853    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  9  1  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  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 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
 27 20  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>
DBMET02757

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(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>
JRRUSQGIRBEMRN-HNNXBMFYSA-N

> <FORMULA>
C21H23NO6

> <MOLECULAR_WEIGHT>
385.416

> <EXACT_MASS>
385.152537465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.438280464121576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.1356986413333328

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.943931620156262

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.627658455941295

> <JCHEM_PKA_STRONGEST_BASIC>
3.1099508691857634

> <JCHEM_POLAR_SURFACE_AREA>
97.58000000000001

> <JCHEM_REFRACTIVITY>
107.41499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-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>
DBMET02757

> <NAME>
3-Desmethylchochicine

> <UNII>
C939KS8QEL

$$$$