9886593
  -OEChem-05052112243D

 53 56  0     1  0  0  0  0  0999 V2000
   -1.9625    0.2919    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    1.8360    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081   -0.5520    0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    2.8168   -0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.6320    0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -2.9378   -0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.5874    0.3030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4608    1.6040   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    0.1212    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.5942    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.7876    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.8318    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    0.6066    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.7798   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -0.6238    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    0.6094    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.9607   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -1.7608   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.5849   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0236    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998    3.7677   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    3.4307    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    1.8033    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    1.8317    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -4.1501   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -4.1894   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    2.9974    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    3.0118    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    2.0926   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621    1.0105    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388    1.1336   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.8472   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -1.2750   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -0.3361   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -0.6335    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920    0.9469    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -2.6798   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -0.6343   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -3.0914    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    3.3206   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    4.0969   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373    4.6522   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555    2.8569    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    4.4152    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    3.5738    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    1.8847    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -5.0711   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -5.1276   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    3.9186    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    3.9402    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    1.3695   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    2.0038   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    3.1091   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C2C=CC3=NC4=CC=CC(C(=O)N[C@H](C)CN(C)C)=C4N=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/t14-/m1/s1

> <INCHI_KEY>
ACAXGYADTLFREX-CQSZACIVSA-N

> <FORMULA>
C23H24N4O2

> <MOLECULAR_WEIGHT>
388.471

> <EXACT_MASS>
388.189926029

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9828125181756602

> <JCHEM_AVERAGE_POLARIZABILITY>
43.310825829322575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-1-(dimethylamino)propan-2-yl]-1-methoxy-5,10-diazatetraphene-6-carboxamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.401597176

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.746986392938792

> <JCHEM_PKA_STRONGEST_BASIC>
8.724814041859373

> <JCHEM_POLAR_SURFACE_AREA>
67.35

> <JCHEM_REFRACTIVITY>
112.483

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-(dimethylamino)propan-2-yl]-1-methoxy-5,10-diazatetraphene-6-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$