14252027
  -OEChem-02201811483D

 46 47  0     0  0  0  0  0  0999 V2000
    2.3701   -0.7515   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    0.6648    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -1.0568   -2.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    0.4458   -0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    2.2266    2.3274 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0014    0.1998    1.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -0.1370    1.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -3.1328    0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    1.3933    1.5016 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.4527   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -1.4149   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.8323   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.9375   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -2.7282   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -2.1718    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    1.8181    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.3877   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.0663   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -3.8079   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.6430    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    0.1396    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    3.1487   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.7182   -2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    3.5988   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.3897   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -0.0690    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.6332    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444    0.3417    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.7161   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -3.8818   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -4.7813   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -3.6178    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -2.4249    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -2.1674    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -3.7262    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.8673    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.0687   -3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    4.6346   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    0.5000   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -1.2277   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180    1.1861    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    1.9566    2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    2.5017    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    0.5456    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.4669    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    1.2484    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 26  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DBMET01952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OCC(C)=O)=C(C)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8H,9H2,1-4H3

> <INCHI_KEY>
ARNBUCMRAJIKLA-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O7

> <MOLECULAR_WEIGHT>
386.36

> <EXACT_MASS>
386.111400928

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.100179267902845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.4200860373333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.36164705883383

> <JCHEM_PKA_STRONGEST_BASIC>
3.6707098639963487

> <JCHEM_POLAR_SURFACE_AREA>
128.38000000000002

> <JCHEM_REFRACTIVITY>
99.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$