Mrv1718010241722082D          

 50 54  0  0  1  0            999 V2000
    2.8730   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -0.8914    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -0.5576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1065   -1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -2.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -2.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -2.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -3.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.7011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0937    0.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5045    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    3.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    3.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2644    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 21  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
  8 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  CHG  4   2   1  32   1  49  -1  50  -1
M  END
> <DATABASE_ID>
DBSALT002349

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[Cl-].COC1=CC=C2C[C@@H]3C4=C(OC5=CC=C(C[C@H]6C7=CC(OC1=C2)=C(OC)C=C7CC[N+]6(C)C)C=C5)C(OC)=C(OC)C=C4CC[N+]3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N2O6.2ClH/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;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1

> <INCHI_KEY>
IRPSJVWFSWAZSZ-OIUSMDOTSA-L

> <FORMULA>
C40H48Cl2N2O6

> <MOLECULAR_WEIGHT>
723.73

> <EXACT_MASS>
722.2889427

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.82117994592426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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),9,11,18,20,22(33),24,26,31,35-dodecaene-15,30-diium dichloride

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
-1.8464105982768224

> <ALOGPS_LOGS>
-8.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.521151981799651

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.994155045322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.406440049152861

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
211.94179999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-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),9,11,18,20,22(33),24,26,31,35-dodecaene-15,30-diium dichloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002349

> <NAME>
Metocurine chloride

> <DRUG_DRUGBANK_ID>
DB01336

> <DRUG_NAME>
Metocurine

> <CAS_NUMBER>
33335-58-9

> <UNII>
15BE4G33H2

$$$$