638678
  -OEChem-10051722283D

 48 50  0     1  0  0  0  0  0999 V2000
    0.3238    1.2829   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    1.7243   -1.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.1139    1.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    2.1084    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    1.1657    0.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -0.7241   -0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    0.1232    0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    3.9535   -0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -3.8395   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -5.1631    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.5559    0.3183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8494    2.7905    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.4648    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    1.4109    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -0.7452   -0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7880    0.6611   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -0.3509   -0.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1559    2.6836   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.7452   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    0.6281   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -0.2941    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    1.9200   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    1.4374    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -3.1377   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -3.9752   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -5.0491    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    3.2215    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.5477    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.0922    2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -0.5036    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    0.3119    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    1.2927    3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    1.2333    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.9619    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -1.3804   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.7772   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -1.4425   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    0.2723   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    0.7873   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -1.0082   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    2.4836   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    2.5486   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -0.4252    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    4.1601   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    4.7309   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -3.5247   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -3.7873   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -5.7952    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 18  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 46  1  0  0  0  0
 10 25  1  0  0  0  0
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 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
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 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09421

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

> <INCHI_KEY>
XNSAINXGIQZQOO-SRVKXCTJSA-N

> <FORMULA>
C16H22N6O4

> <MOLECULAR_WEIGHT>
362.3837

> <EXACT_MASS>
362.170253222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3561433311146137

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02620087474177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.267828730666666

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.051978143710267

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.150831824622287

> <JCHEM_PKA_STRONGEST_BASIC>
6.742986389623414

> <JCHEM_POLAR_SURFACE_AREA>
150.28

> <JCHEM_REFRACTIVITY>
89.75559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$