4848
  -OEChem-10051719203D

 47 50  0     0  0  0  0  0  0999 V2000
    1.0224   -1.3931    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.3803   -2.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.2604    0.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -0.1027   -0.9398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.1584    0.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -0.5525   -1.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.2860    1.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.5608   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.3172    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -1.1588   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.7191    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.8316    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806   -0.6749   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -0.3389    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    1.1124    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.2924    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.5540   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.4380   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    1.9615    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.7808   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    2.8283   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -2.6319   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    3.2203    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    3.6564    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -3.6275    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -3.4064    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.0433   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -1.4066   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.8831    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    2.0277   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -1.7210   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -1.8718   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    0.1283    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    1.5430    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    1.3952    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.4893    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891   -1.2498   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997   -1.3349   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.1186   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    1.6393    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -0.9482   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    3.1879   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -2.7938   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    3.8532    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    4.6349    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -4.5461    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -4.1466    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 35  1  0  0  0  0
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 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 19  2  0  0  0  0
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 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 21 24  1  0  0  0  0
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 22 25  2  0  0  0  0
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 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)

> <INCHI_KEY>
RMHMFHUVIITRHF-UHFFFAOYSA-N

> <FORMULA>
C19H21N5O2

> <MOLECULAR_WEIGHT>
351.4023

> <EXACT_MASS>
351.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6083799332018834

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1127068517996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.9670228606666662

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.03825930891049

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.778968333917566

> <JCHEM_PKA_STRONGEST_BASIC>
7.197253618158763

> <JCHEM_POLAR_SURFACE_AREA>
68.78

> <JCHEM_REFRACTIVITY>
100.92570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$