68867
  -OEChem-03141917383D

 59 61  0     1  0  0  0  0  0999 V2000
    1.8636   -1.6536    2.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    1.6178    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811   -1.1602   -1.7728 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1467   -0.6067    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -0.9243   -0.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.2800    0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -0.6337   -0.6545 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7656    2.1191   -1.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    0.3988   -0.4859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8641    0.0220   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -2.0622    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -0.2274    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.6577   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.2125    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -2.6924   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9572    1.4321   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090   -0.8510   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295    1.8472   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4077   -0.5243    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512    0.6930    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -1.1417    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -0.2832    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.0597    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -0.8360    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -0.0454   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    1.8499   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.2974   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    2.7182    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.7369    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    0.8708    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.9182   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -0.4312   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -2.8674    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.5326    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    0.2902    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -2.1975   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -0.9685   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -1.8762    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -0.6612    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -3.4601   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -3.1997   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    2.3225   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    1.0112   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -1.4859   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389   -1.4494    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9777    2.5669    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004    2.3591   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.7781   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963   -1.3213    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9636    0.8648    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -1.8844    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    2.8946   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    3.6477    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    2.6361    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836    1.7479   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    3.0901   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    3.5771    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    1.8060    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    2.8183    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
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 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB08810

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC(N)=C(C=C1C(=O)NC1CCN(CC2CCC=CC2)CC1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)

> <INCHI_KEY>
ZDLBNXXKDMLZMF-UHFFFAOYSA-N

> <FORMULA>
C21H30N4O4

> <MOLECULAR_WEIGHT>
402.4873

> <EXACT_MASS>
402.226705468

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36556841542538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-{1-[(cyclohex-3-en-1-yl)methyl]piperidin-4-yl}-2-ethoxy-5-nitrobenzamide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.786924839

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.84975584139865

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619785296721394

> <JCHEM_PKA_STRONGEST_BASIC>
9.736882398737276

> <JCHEM_POLAR_SURFACE_AREA>
110.73

> <JCHEM_REFRACTIVITY>
114.57849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$