4369433
  -OEChem-10051721063D

 43 46  0     0  0  0  0  0  0999 V2000
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    0.9923    2.3642   -0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.0400    0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    3.6902   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    2.3416    0.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.3145    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393    1.2493    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    1.0294   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    2.5152   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.1222    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318    1.1928    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    0.5872   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.8520   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -1.7825    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    0.3408   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    0.4097    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -0.1454    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    3.5032    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.2457   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -3.1762    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.0851   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -0.0162    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -1.6053    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -3.9079    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -0.2636   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    3.1235   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.8801    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -1.3512   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.2270    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.4748   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    0.5979    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589    0.2962   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.3934    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    4.4054   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -3.8154   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -3.6918    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -0.2782   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.1556    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -1.6940    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284   -2.0940    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -4.9930    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -0.5954   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -2.2656   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 43  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07655

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCNC1=NC=NC2=C1C(=C(N2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)

> <INCHI_KEY>
MPJYGQHMIFDQIN-UHFFFAOYSA-N

> <FORMULA>
C20H18N4O

> <MOLECULAR_WEIGHT>
330.3831

> <EXACT_MASS>
330.148061218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6712126313693606

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6606530857344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.1075449970000006

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.585917662568132

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.27670503814155

> <JCHEM_PKA_STRONGEST_BASIC>
6.31186705120336

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
100.71090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$