Mrv1909 11262020522D          

 65 76  0  0  0  0            999 V2000
    2.0752   -2.9762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -2.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    2.2779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0434    1.5794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0125    2.9792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3379    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4436    0.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    3.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.2653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1826    0.8606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0545    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    0.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -2.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1768   -3.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1456   -1.7389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4827   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -3.1659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5805   -3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -0.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -2.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9398   -3.8762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1880   -4.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -4.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -5.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046   -3.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -3.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -3.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -4.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -3.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8 31  1  6  0  0  0
 11 32  1  6  0  0  0
 18 33  1  6  0  0  0
 19 34  1  6  0  0  0
  7 35  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  1  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 45  1  0  0  0  0
 39 46  2  0  0  0  0
 40 47  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 42 50  1  0  0  0  0
 43 51  1  0  0  0  0
 45 52  2  0  0  0  0
 46 53  1  0  0  0  0
 48 54  1  0  0  0  0
 49 55  1  0  0  0  0
 49 56  1  0  0  0  0
 50 57  2  0  0  0  0
 52 58  1  0  0  0  0
 54 59  2  0  0  0  0
 56 60  1  0  0  0  0
 42 45  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 50 55  1  0  0  0  0
 51 54  1  0  0  0  0
 53 58  2  0  0  0  0
 59 60  1  0  0  0  0
 38 61  1  6  0  0  0
 41 62  1  6  0  0  0
 48 63  1  6  0  0  0
 49 64  1  6  0  0  0
 37 65  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT003085

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC=CC=C7[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H].[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC=CC=C7[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H]

> <INCHI_IDENTIFIER>
InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16-,17-,19-,20-,21+;/m00./s1

> <INCHI_KEY>
GOOCRIHPADOQAS-ZNUXJMJHSA-N

> <FORMULA>
C42H46N4O8S

> <MOLECULAR_WEIGHT>
766.91

> <EXACT_MASS>
766.303635631

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947009422719072

> <JCHEM_AVERAGE_POLARIZABILITY>
35.887571892338215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one); sulfuric acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9265213356666664

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23974507177593

> <JCHEM_PKA_STRONGEST_BASIC>
9.27349386578478

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
94.50770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003085

> <NAME>
Strychnine sulfate

> <DRUG_DRUGBANK_ID>
DB15954

> <DRUG_NAME>
Strychnine

> <CAS_NUMBER>
60-41-3

> <UNII>
FA486DV76S

$$$$