Mrv1909 12122123392D          

 47 50  0  0  0  0            999 V2000
    3.2061    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    0.4460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    4.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    3.2994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0731    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    3.9299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8362    3.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    3.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    3.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    3.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    4.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    4.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    5.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2178    4.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -2.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1511   -2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -1.5403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9142   -1.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -2.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -4.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -0.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -0.3664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2959   -0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
 23  6  1  6  0  0  0
 26  6  1  0  0  0  0
  7  6  1  6  0  0  0
 25  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
  9 22  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 21 11  2  0  0  0  0
 12 13  1  0  0  0  0
 19 12  1  0  0  0  0
 14 13  1  0  0  0  0
 18 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 44 27  1  6  0  0  0
 47 27  1  0  0  0  0
 28 27  1  6  0  0  0
 46 28  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 30 43  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 42 32  2  0  0  0  0
 33 34  1  0  0  0  0
 40 33  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  2  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 38 39  1  0  0  0  0
 41 40  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000281

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C17H23NO3.H2O4S/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t2*13-,14+,15+,16?;

> <INCHI_KEY>
HOBWAPHTEJGALG-AADVZIIPSA-N

> <FORMULA>
C34H48N2O10S

> <MOLECULAR_WEIGHT>
676.82

> <EXACT_MASS>
676.302966928

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001837163822799

> <JCHEM_AVERAGE_POLARIZABILITY>
31.682157579238613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate); sulfuric acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.385561870758496

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
80.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atropine sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000281

> <NAME>
Atropine sulfate anhydrous

> <DRUG_DRUGBANK_ID>
DB00572

> <DRUG_NAME>
Atropine

> <CAS_NUMBER>
55-48-1

> <UNII>
KAE4PSB0Z3

$$$$