4486
  -OEChem-12102017593D

 56 57  0     1  0  0  0  0  0999 V2000
    0.8244    6.2343    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -3.3608   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -0.6398    2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496   -3.8281   -0.0940 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.1996   -2.7838    1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    2.8586   -0.2620 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.8914    0.5653   -1.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -1.4507   -1.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -2.0512    0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5519   -2.8177    0.6500 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2706    2.9226   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    1.9547   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    1.7099   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    4.1967   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.4728   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    1.7698   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    4.9510    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    0.5609   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -0.3135   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.5757    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -0.5734   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.0602    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -2.3609   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -0.9370    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -1.7087   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -0.5436    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -1.6927   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -1.6778    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -2.9724    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    3.8129   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    2.9971   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    2.4307   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    1.0632   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    1.6731    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    0.7738   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    4.7708   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    4.1657   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    2.3105    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    0.9781    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    2.6792   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.8435   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    5.0991    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    4.4235    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    0.4242   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    1.4529    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.5972   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.8094    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -1.8003   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -2.6356   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -0.8853   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -0.4965    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -2.5588   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    6.6896    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.0035    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375   -2.6775    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -3.9749    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 53  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 27  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <DATABASE_ID>
DB16008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C=C(NCCN(CCO)CCCC2=CC=C(C=C2)[N+]([O-])=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3

> <INCHI_KEY>
OEBPANQZQGQPHF-UHFFFAOYSA-N

> <FORMULA>
C19H27N5O5

> <MOLECULAR_WEIGHT>
405.455

> <EXACT_MASS>
405.201218989

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005625706801162

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29964967786289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.2496718683333334

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.0963133739791

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.591809770162754

> <JCHEM_PKA_STRONGEST_BASIC>
8.808122047638383

> <JCHEM_POLAR_SURFACE_AREA>
119.25999999999999

> <JCHEM_REFRACTIVITY>
118.0738

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifekalant

> <JCHEM_VEBER_RULE>
0

$$$$