73051434
  -OEChem-07272210563D

 54 58  0     0  0  0  0  0  0999 V2000
    2.5713    4.3415   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2803   -2.7794   -0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -0.2194    0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    1.9040    0.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.0747    0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    0.0963   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -1.8978    1.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    2.1043    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    2.6528    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.1516   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    4.1487    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -0.9181    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.4835    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.5722    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    2.9636    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    0.7226    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    4.8255    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -1.9426    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -0.7978   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    1.3403   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -2.1589    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011    0.3854   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -1.3211   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.4369   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021   -1.8822   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.6879   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -1.8204   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -1.8958    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -2.1609   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   -2.2362    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793   -2.3689   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    4.4645   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    4.4383    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    2.8990    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    2.6442   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    5.9075    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    4.6467    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.9119    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    2.1695   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.6410    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -2.4932    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.5316    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -3.0591    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415    0.4945   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.7380   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -1.7932    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    2.3443   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -1.6593   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -1.7937    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -1.1806    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -2.6358    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -2.2637   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189   -2.3976    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3313   -2.6337   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16874

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RDALZZCKQFLGJP-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC2=C(C=CC=C2N1C1=NC(NCC2=CC=CC=C2)=C2COCCC2=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)

> <INCHI_KEY>
RDALZZCKQFLGJP-UHFFFAOYSA-N

> <FORMULA>
C24H23N5O2

> <MOLECULAR_WEIGHT>
413.481

> <EXACT_MASS>
413.185175001

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007316659513323962

> <JCHEM_AVERAGE_POLARIZABILITY>
45.92914651843701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(benzylamino)-5H,7H,8H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.496317041666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20246039263864

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.863432616628996

> <JCHEM_PKA_STRONGEST_BASIC>
3.9065746382290047

> <JCHEM_POLAR_SURFACE_AREA>
95.06

> <JCHEM_REFRACTIVITY>
132.39530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-L-arabinose

> <JCHEM_VEBER_RULE>
0

$$$$