11667893
  -OEChem-01172013303D

 51 54  0     0  0  0  0  0  0999 V2000
    0.3715   -1.5474    1.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    0.3097    1.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -1.5874   -0.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.1122   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -1.9863   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    4.8803    0.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    0.6074   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037    0.5335    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -0.0298   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -0.1792    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367   -0.1704   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    2.0640   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -0.4108   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.6769    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -1.0693   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -0.9404   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -1.7911    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -2.3370    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -1.5179   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -3.7034    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.8061   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    2.2330   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -4.2233   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -3.3304   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    2.8691    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    2.9043   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    4.1860    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    4.2196   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    1.4442    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   -0.3077    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    0.0502    2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190   -1.2247   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038   -0.1435   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5973    0.2519   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    2.6428   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    2.1250   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229    2.5579   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -0.2933   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.7329    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.2420   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -1.8433   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -4.3760    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.2148   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.6291    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    0.6499   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -5.2937   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -3.6849   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    2.3663    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    2.4294   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    4.7343    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    4.7946   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4 19  1  0  0  0  0
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  4 43  1  0  0  0  0
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  5 24  2  0  0  0  0
  6 27  2  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 29  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CNC2=CC(NC(=O)C3=C(NCC4=CC=NC=C4)N=CC=C3)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)

> <INCHI_KEY>
RAHBGWKEPAQNFF-UHFFFAOYSA-N

> <FORMULA>
C22H23N5O

> <MOLECULAR_WEIGHT>
373.4509

> <EXACT_MASS>
373.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.999881466454998

> <JCHEM_AVERAGE_POLARIZABILITY>
40.660772280899565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.3271348523333337

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.60129680367858

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555175131717858

> <JCHEM_PKA_STRONGEST_BASIC>
5.425247188140435

> <JCHEM_POLAR_SURFACE_AREA>
78.94

> <JCHEM_REFRACTIVITY>
114.77069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

$$$$