12529164
  -OEChem-10261720143D

 51 52  0     1  0  0  0  0  0999 V2000
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    3.6191    0.4726   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -3.3715   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    2.0717   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    3.5938    1.4615 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4982    2.2425    2.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -1.5818    1.9080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    2.6768    1.5671 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0373   -0.4553   -0.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -0.5578   -0.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5751   -1.7866    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.0467    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    0.5400   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -2.2232    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.5498    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -2.4873   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.0930    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    1.0069   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -3.3848    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    0.9751   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -0.0860    2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.1131    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    2.0270   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    2.5801   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.5610   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -1.8857   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    1.3557   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218    0.2054   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.8827   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.9328    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.7223    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    0.5861   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -3.0507    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -3.8611    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -4.1500    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -0.9428    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    0.6043    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.4145    3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    2.3898   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    3.3723   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -2.4305   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -3.6321   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -2.0501    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517   -2.3454   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    2.2586   -2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    1.6109   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    0.8382   -3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -0.2927   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.2784   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377   -0.1779   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.0849    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 22  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
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 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DBMET01832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O6/c1-11-15(18(23)27-4)17(13-6-5-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-8-20-3/h5-7,10,17,20-21H,8-9H2,1-4H3

> <INCHI_KEY>
ZYQSJVQRWNAWHO-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O6

> <MOLECULAR_WEIGHT>
389.408

> <EXACT_MASS>
389.158685473

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0161766884715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl 5-[2-(methylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.451090866666668

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.468231392439847

> <JCHEM_PKA_STRONGEST_BASIC>
9.305974484072573

> <JCHEM_POLAR_SURFACE_AREA>
119.8

> <JCHEM_REFRACTIVITY>
103.88489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl 5-[2-(methylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$