34Q
  Mrv0541 02241213082D          

 27 30  0  0  0  0            999 V2000
    0.4459    0.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -0.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    1.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8598    0.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3078    1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -1.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -0.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -0.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
 22  2  1  1  0  0  0
 21  3  1  1  0  0  0
  3 24  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07015

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CN(C[C@@]1([H])C(=O)N1CCCC1)C(=O)C1=CN=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1

> <INCHI_KEY>
XDSKICAQKGYYJF-OLZOCXBDSA-N

> <FORMULA>
C18H21N5O2

> <MOLECULAR_WEIGHT>
339.3916

> <EXACT_MASS>
339.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9547688792290225

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19365553016566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-4-(pyrrolidine-1-carbonyl)-1-(quinoxaline-2-carbonyl)pyrrolidin-3-amine

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.21230039800000106

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.324459052701366

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
91.5987

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine

$$$$