Mrv1652306131721592D          

 50 53  0  0  1  0            999 V2000
    6.1486    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -0.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1601    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    0.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2140   -0.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7458   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    0.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3064    0.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5867    1.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3988    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    0.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0343   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0343    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7007    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7007   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6382   -0.0000    0.0000 O   0  0  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
  3  6  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 21  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 36  1  1  0  0  0
 22 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 42 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05966

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CC1=CC=C(OCC[C@H]2CC[C@H]3[C@@H]4[C@H](C)CC5=C(C=CC(O)=C5)[C@H]4CC[C@]23C)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO3.C6H8O7/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25-,28-,29+,32-,33-;/m1./s1

> <INCHI_KEY>
VOHOCSJONOJOSD-SCIDSJFVSA-N

> <FORMULA>
C39H55NO10

> <MOLECULAR_WEIGHT>
697.866

> <EXACT_MASS>
697.382596975

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
62.51330346918895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,10S,11S,14R,15R)-14-(2-{4-[(diethylamino)methyl]-2-methoxyphenoxy}ethyl)-9,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-ol; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
7.47

> <JCHEM_LOGP>
7.175342333793087

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.344370648775948

> <JCHEM_PKA_STRONGEST_BASIC>
9.034332351475777

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
152.77909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,10S,11S,14R,15R)-14-(2-{4-[(diethylamino)methyl]-2-methoxyphenoxy}ethyl)-9,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-ol; citric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05966

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAS-108

$$$$