24963037
  -OEChem-10051720563D

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   -1.2936   -0.7865    1.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1901    0.6815   -0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715    0.3490   -2.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -0.1301   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237   -1.1408    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -0.1312   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6439   -0.8562   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -0.1955   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -0.4933    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    0.9321    1.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0184    0.5592    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    2.3064    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    2.3204   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    2.8599   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.1753    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -0.1173    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -1.8291    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -1.2818    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -0.8708    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -1.1854   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -0.3633    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -0.6780   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401   -0.2669   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2166    0.2626   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    0.8590    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609   -1.0385    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -2.1675    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -1.0153   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    0.7563   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.7742   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -0.1730   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843    0.8141   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670   -0.7530   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -1.4649    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.6244    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.6362    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    1.5285    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.6548   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    2.9409    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    2.2790    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    2.1514   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    2.9933    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    2.4642   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    3.9518   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.5228    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -2.5324    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -2.3834    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07095

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
BNCHHUFGEOJCNH-SFHVURJKSA-N

> <FORMULA>
C21H30N4O2

> <MOLECULAR_WEIGHT>
370.4885

> <EXACT_MASS>
370.236876224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671576496626

> <JCHEM_AVERAGE_POLARIZABILITY>
42.034842443460434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.8765796103333334

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.498699676161822

> <JCHEM_PKA_STRONGEST_BASIC>
11.483768293345445

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
116.41149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$