Mrv1652310201622552D          

 37 42  0  0  0  0            999 V2000
    9.3883    8.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752    8.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467    7.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3336    6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921    5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505    4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    4.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    5.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074    5.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    3.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    2.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    2.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    3.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.0951    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11864

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=CC=C(C=C1)N1CCN(CCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)

> <INCHI_KEY>
DTYWJKSSUANMHD-UHFFFAOYSA-N

> <FORMULA>
C25H29N9O3

> <MOLECULAR_WEIGHT>
503.567

> <EXACT_MASS>
503.23933583

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.4291285278332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.7212552499999996

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.95222976539683

> <JCHEM_POLAR_SURFACE_AREA>
125.0

> <JCHEM_REFRACTIVITY>
172.18149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11864

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Preladenant

> <SYNONYMS>
Preladenant

$$$$