Mrv2304 09122321442D          

 47 53  0  0  1  0            999 V2000
    1.5846   -1.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -1.2959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3409   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -0.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -4.0212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8285   -3.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -4.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350   -5.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -5.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -5.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -5.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -6.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -7.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -4.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -5.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -3.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -4.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -5.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  2  0  0  0  0
 13 41  1  0  0  0  0
 19 41  1  0  0  0  0
 11 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  2  0  0  0  0
  4 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18146

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=CC=C(OC4=CC(C[C@@]5([H])N(C)CCC6=CC(OC)=C(OC)C(OC7=CC1=C(CCN2C)C=C7OC)=C56)=CC=C4O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1

> <INCHI_KEY>
DFOCUWZXJBAUSQ-URLMMPGGSA-N

> <FORMULA>
C37H40N2O6

> <MOLECULAR_WEIGHT>
608.735

> <EXACT_MASS>
608.288637016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0004510699968736

> <JCHEM_AVERAGE_POLARIZABILITY>
66.00806199462801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14R)-20,21,25-trimethoxy-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),9,11,18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol

> <JCHEM_LOGP>
5.821345312574111

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.940273325526718

> <JCHEM_PKA_STRONGEST_BASIC>
8.2514997805762

> <JCHEM_POLAR_SURFACE_AREA>
72.86000000000001

> <JCHEM_REFRACTIVITY>
175.63229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14R)-20,21,25-trimethoxy-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),9,11,18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18146

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Berbamine

> <SYNONYMS>
(+)-berbamine; 16h-1,24:6,9-dietheno-11,15-metheno-2h-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4as-(4ar*,16as*))-; 16h-1,24:6,9-dietheno-11,15-metheno-2h-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4as,16ar)-; 6,6',7-trimethoxy-2,2'-dimethylberbaman-12-ol; Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-; Berbamine, (+)-; Berbenine; D-berbamine

$$$$