4747357
  -OEChem-10051721223D

 49 52  0     0  0  0  0  0  0999 V2000
   -2.0027   -1.9235   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.9378    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    1.6788   -0.1354 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0620    0.0858   -0.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    1.9806    0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    2.5969   -0.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    1.5541    0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.5329   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    1.2590   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    0.8454   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    2.9661    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.1052   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.2359    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    1.1840   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    3.5197   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -0.9762   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.8949   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.6781    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.9972   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    2.8144    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -1.4897   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -1.8289    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -3.0962   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.7761    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -4.0433    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -3.8833    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    1.0025   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.1897   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    2.8034    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    3.6891    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.9363    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821    0.5711   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    3.7595   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    4.4606    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    2.8806    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -0.5893   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.4778   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    2.8456    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    3.6421    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    2.8355    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    2.9389    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -1.4769   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -1.2535   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -2.4955   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.9898    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -3.2274   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -2.6513    2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -4.9052   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -4.6205    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB08530

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QFSMMXJBEBXTJP-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
CN1C2=C(N(CC3=CC=CC=C3)C(=N2)N2CC[NH2+]CC2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1

> <INCHI_KEY>
QFSMMXJBEBXTJP-UHFFFAOYSA-O

> <FORMULA>
C18H23N6O2

> <MOLECULAR_WEIGHT>
355.4142

> <EXACT_MASS>
355.18824901

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9834723565651177

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19422606206911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
1.4351930309999994

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.77455103069207

> <JCHEM_POLAR_SURFACE_AREA>
78.28999999999999

> <JCHEM_REFRACTIVITY>
110.51600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$