Mrv1718006141816372D          

 46 52  0  0  0  0            999 V2000
    0.3589    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.9703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3625    3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    2.3876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    3.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -2.4336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3221    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -0.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -1.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  1  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  2  0  0  0  0
 40 45  1  0  0  0  0
 40 46  2  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 25 29  1  0  0  0  0
 28 32  2  0  0  0  0
 36 39  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14066

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C[C@@H]3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)[C@H]5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1

> <INCHI_KEY>
WVTKBKWTSCPRNU-KYJUHHDHSA-N

> <FORMULA>
C38H42N2O6

> <MOLECULAR_WEIGHT>
622.762

> <EXACT_MASS>
622.30428708

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.2988699144208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
6.478262634666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.283606505415225

> <JCHEM_POLAR_SURFACE_AREA>
61.86

> <JCHEM_REFRACTIVITY>
180.11459999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrandrine

> <SYNONYMS>
(+)-Tetrandrine; (S,S)-Tetrandrine; D-Tetrandrine; Fanchinine; Hanjisong; Sinomenine A

$$$$