Mrv1572004051619012D          

 54 53  0  0  0  0            999 V2000
   -4.8691    2.1716    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.5478    0.4480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    3.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -3.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -0.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    2.2788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8374   -2.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    1.8600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7108    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -1.8210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0937    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5483   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    1.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 19  1  0  0  0  0
  3 32  1  0  0  0  0
  4 24  1  0  0  0  0
  4 51  1  0  0  0  0
  5 21  1  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 52  1  0  0  0  0
  8 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 26  1  0  0  0  0
 15 43  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 53  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 26 36  1  0  0  0  0
 26 54  1  1  0  0  0
 27 35  1  0  0  0  0
 27 39  2  0  0  0  0
 28 31  2  0  0  0  0
 28 34  1  0  0  0  0
 31 40  1  0  0  0  0
 31 42  1  0  0  0  0
 32 45  2  0  0  0  0
 32 46  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 35 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 40  2  0  0  0  0
 39 47  1  0  0  0  0
 41 48  2  0  0  0  0
 41 49  1  0  0  0  0
 42 43  1  0  0  0  0
 44 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
M  CHG  2   1  -1  14   1
M  END
> <DATABASE_ID>
DBSALT000238

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.Cl.[Cl-].[H][C@]12CC3=CC=C(OC4=C(O)C(OC)=CC5=C4[C@@]([H])(CC4=CC=C(O)C(OC6=CC1=C(CCN2C)C=C6OC)=C4)[N+](C)(C)CC5)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1

> <INCHI_KEY>
WMIZITXEJNQAQK-GGDSLZADSA-N

> <FORMULA>
C37H52Cl2N2O11

> <MOLECULAR_WEIGHT>
771.73

> <EXACT_MASS>
770.2948159

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8839494967354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-15-ium pentahydrate hydrochloride chloride

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.252517081148188

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.137795825798596

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.532869510925702

> <JCHEM_PKA_STRONGEST_BASIC>
7.957397141808438

> <JCHEM_POLAR_SURFACE_AREA>
80.62

> <JCHEM_REFRACTIVITY>
187.0635999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tubocurarine pentahydrate hydrochloride chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000238

> <NAME>
Tubocurarine chloride pentahydrate

> <DRUG_DRUGBANK_ID>
DB01199

> <DRUG_NAME>
Tubocurarine

> <CAS_NUMBER>
6989-98-6

> <UNII>
900961Z8VR

$$$$