5287869
  -OEChem-10051719493D

 56 57  0     1  0  0  0  0  0999 V2000
    4.3415    1.5756   -1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    1.9178    1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    3.6503    0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    3.1384    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    0.7921   -0.3963 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    0.7085   -0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.9264   -0.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -0.6964    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0209   -0.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2117   -1.3189   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -2.3533   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    0.8155   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -3.2735    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -2.3889   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    1.6710    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060    1.4876   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.1923    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    2.4340    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.6241   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    2.4390   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -4.2293    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -3.3448    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.5996    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -4.2649    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    2.3269    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.1607    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454   -0.2072   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371   -1.5406   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -1.9841    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -2.4524   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -0.2298    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.1170   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -1.7545   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.7602   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -3.2568    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.6778   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317    2.0728    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    2.1660   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018    0.8031   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -1.1546    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    0.2757    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -0.3730    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    0.7126    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.3344   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775    2.4527   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    3.4722   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    1.6190    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    2.0462    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -4.9456    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -3.3719   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -5.0088    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    1.2334   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1819    0.5122   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3484   -1.8686   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -2.6545    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -3.4966   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
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  5 34  1  0  0  0  0
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  6 16  1  0  0  0  0
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  8 29  2  0  0  0  0
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  9 31  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02140

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)C(=O)CC(=O)NCCC1=NC=CC=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1

> <INCHI_KEY>
ZPFPZRVOBBMZMP-SFHVURJKSA-N

> <FORMULA>
C22H26N4O4

> <MOLECULAR_WEIGHT>
410.4662

> <EXACT_MASS>
410.19540534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0034708283440060155

> <JCHEM_AVERAGE_POLARIZABILITY>
41.486704378906474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.9603380563333326

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.330950607337632

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.595897347033446

> <JCHEM_PKA_STRONGEST_BASIC>
4.545174386920028

> <JCHEM_POLAR_SURFACE_AREA>
108.47

> <JCHEM_REFRACTIVITY>
111.2176

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$