1336
  Mrv1718010241721542D          

 50 56  0  0  1  0            999 V2000
    4.6298    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    1.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    3.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    2.3815    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4799   -3.0217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8453    1.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1135   -2.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5598    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 39  1  0  0  0  0
  2 32  1  0  0  0  0
  2 40  1  0  0  0  0
  3 31  1  0  0  0  0
  3 45  1  0  0  0  0
  4 33  1  0  0  0  0
  4 46  1  0  0  0  0
  5 34  1  0  0  0  0
  5 47  1  0  0  0  0
  6 44  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 49  1  1  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 50  1  6  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 35  2  0  0  0  0
 26 36  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 35 40  1  0  0  0  0
 36 43  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END
> <DATABASE_ID>
DB01336

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

> <INCHI_KEY>
JFXBEKISTKFVAB-AJQTZOPKSA-N

> <FORMULA>
C40H48N2O6

> <MOLECULAR_WEIGHT>
652.8189

> <EXACT_MASS>
652.351237278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.07654262390781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
-1.8464105982768224

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.521151981799651

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.994155045322369

> <JCHEM_PKA_STRONGEST_BASIC>
-3.406440049152861

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
211.94179999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01336

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metocurine

> <SYNONYMS>
Dimethylchondrocurarine; O,O-Dimethylchondrocurarine

> <SALTS>
Metocurine chloride

$$$$