25113128
  -OEChem-10051720533D

 49 50  0     1  0  0  0  0  0999 V2000
    3.7897   -1.4743    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.0499   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    0.6565    0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -1.2919    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    0.4168   -2.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512    0.7161    0.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419    1.2998   -1.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    0.2815    1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1450    1.5975    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    2.6221    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    2.1038    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -0.2576   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -0.3608    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.3277   -0.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3543   -0.5531   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -2.0347   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -0.7173    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -1.3223   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.3120    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -0.6719   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -0.6515    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -0.0113   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -0.0010   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    0.6881   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -0.4177    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.8282    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.6001    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.6221   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    3.6394    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    2.3765   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    2.4894    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    1.3244   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441   -0.1097   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -1.5485   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.4502    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -3.0114    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -2.2207   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    0.7887   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    1.0667   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -1.2670    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5458   -1.2746    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    0.2572    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -1.8157    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -0.6707   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000   -0.6745    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    0.4857   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155    0.2742    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424    1.2009    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4586    1.7207   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 24  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 24  2  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(CC)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1

> <INCHI_KEY>
YHAMQFKGUUSJMU-KGLIPLIRSA-N

> <FORMULA>
C17H25N5O2

> <MOLECULAR_WEIGHT>
331.4127

> <EXACT_MASS>
331.200825069

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9324120597868955

> <JCHEM_AVERAGE_POLARIZABILITY>
36.514379753001585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.2583672956666662

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.427794631172029

> <JCHEM_PKA_STRONGEST_BASIC>
11.483899190134625

> <JCHEM_POLAR_SURFACE_AREA>
125.30000000000001

> <JCHEM_REFRACTIVITY>
103.01179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$