46937094
  -OEChem-10051721093D

 51 53  0     1  0  0  0  0  0999 V2000
   -2.1692    1.0342   -0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.6728   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    0.6268    1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.1809    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.4331    0.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.0033   -1.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    3.3084    1.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -1.1276    1.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1739   -2.3999    1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -3.3802    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -2.4957    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -0.0609   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -1.1186    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -0.2551   -1.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7922   -0.6310   -2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -0.2149    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.4993    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    1.3523    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -0.7139   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    0.7236    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    0.2163   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -0.5004   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    2.7305   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    1.4404    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    0.4408   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    1.6539    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    1.1552   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -0.2219    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -2.2189    2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -2.7804    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -3.8280    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -4.1913    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.8669   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -2.4028    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -1.0081   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -0.0396    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    0.1241   -3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -1.5849   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.7169   -3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.6923   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    0.8860    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.2747   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -0.8989   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587    3.3783   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0733    2.6349   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    1.8396    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    0.0602   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    2.2100    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905    1.3219   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    4.2325    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    2.7477    1.7463 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 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07813

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)CN)C(=O)N1CCC[C@@]1([H])C(=O)NC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1

> <INCHI_KEY>
KCELZXZDIUJGNM-GUYCJALGSA-N

> <FORMULA>
C20H24N4O3

> <MOLECULAR_WEIGHT>
368.4296

> <EXACT_MASS>
368.184840654

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.87336218126539

> <JCHEM_AVERAGE_POLARIZABILITY>
39.456509966357686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-(2-aminoacetamido)propanoyl]-N-(naphthalen-2-yl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.4759306803333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.295730902054919

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48684418008442

> <JCHEM_PKA_STRONGEST_BASIC>
7.838644344381624

> <JCHEM_POLAR_SURFACE_AREA>
104.53

> <JCHEM_REFRACTIVITY>
103.01480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$