Mrv1909 07152216002D          

 47 54  0  0  0  0            999 V2000
    1.2173    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    3.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    1.9968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9303    3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    2.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    3.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    2.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -2.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -2.4154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9212   -2.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -3.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9  2  2  0  0  0  0
 23 24  2  0  0  0  0
  2  4  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  2  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 13  9  1  0  0  0  0
 27 29  1  0  0  0  0
  3  4  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 14  1  1  0  0  0
  3  8  1  0  0  0  0
  8 15  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  2  0  0  0  0
  5  6  1  0  0  0  0
 35 36  1  0  0  0  0
 16 17  2  0  0  0  0
 36 37  2  0  0  0  0
  6  7  1  0  0  0  0
 37 38  1  0  0  0  0
 17 18  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
  7  8  1  0  0  0  0
 30 40  1  1  0  0  0
 18 19  2  0  0  0  0
 31 41  1  0  0  0  0
  9 10  1  0  0  0  0
 37 42  1  0  0  0  0
 19 20  1  0  0  0  0
 42 43  1  0  0  0  0
  3  1  1  0  0  0  0
 38 44  1  0  0  0  0
  1 44  1  0  0  0  0
 20 21  2  0  0  0  0
 24 45  1  0  0  0  0
 21 16  1  0  0  0  0
 45 46  1  0  0  0  0
  1 10  2  0  0  0  0
  7 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16824

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=CC(OC4=CC=C(C[C@]5([H])N(C)CCC6=C5C(OC5=CC1=C(CCN2C)C=C5OC)=C1OCOC1=C6)C=C4)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1

> <INCHI_KEY>
YVPXVXANRNDGTA-WDYNHAJCSA-N

> <FORMULA>
C37H38N2O6

> <MOLECULAR_WEIGHT>
606.719

> <EXACT_MASS>
606.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7009460549360529

> <JCHEM_AVERAGE_POLARIZABILITY>
65.99830132215543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(34),3,8,10(39),16,18,21,23,25(36),31(35),32,37-dodecaene

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
6.416838633666666

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.142673700348528

> <JCHEM_POLAR_SURFACE_AREA>
61.860000000000014

> <JCHEM_REFRACTIVITY>
172.95509999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methylindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16824

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cepharanthine

> <SYNONYMS>
Cepharanthin; Cepharanthine

$$$$