Mrv1909 05201915092D          

 34 38  0  0  0  0            999 V2000
    2.2473   -0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    0.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -4.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -3.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -2.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -3.1814    0.0000 N   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  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 32  1  0  0  0  0
 30 33  2  0  0  0  0
 10 33  1  0  0  0  0
 28 34  2  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15294

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=C(O3)C3=CC=NC(NC(C=C1)=C2)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O4/c1-2-12-30(11-1)13-16-33-24-7-5-21-17-20(24)18-31-14-3-4-15-32-19-22-6-8-25(34-22)23-9-10-27-26(28-21)29-23/h3-10,17H,1-2,11-16,18-19H2,(H,27,28,29)/b4-3+

> <INCHI_KEY>
NNXDIGHYPZHXTR-ONEGZZNKSA-N

> <FORMULA>
C26H30N4O4

> <MOLECULAR_WEIGHT>
462.55

> <EXACT_MASS>
462.226705462

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.52305101320124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-15-[2-(pyrrolidin-1-yl)ethoxy]-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.1^{2,5}.1^{14,18}]hexacosa-1(23),2,4,9,14,16,18(25),20(24),21-nonaene

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.5557856346666665

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.8959359117199

> <JCHEM_PKA_STRONGEST_BASIC>
8.857011333933817

> <JCHEM_POLAR_SURFACE_AREA>
81.88000000000001

> <JCHEM_REFRACTIVITY>
131.69420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15294

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SB-1578

$$$$