52947354
  -OEChem-12152013173D

 47 49  0     1  0  0  0  0  0999 V2000
    4.3286    2.8319   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.8917    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -3.2284   -0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    0.6927    0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -2.5586    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    0.9975    0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7467   -0.2939    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -0.7262    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -1.3002    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    1.4556   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    1.6974    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    1.3011    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.9577    1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    1.2688   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.5499    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.5821    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    0.8931   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    0.1599   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -1.1743   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    1.1435    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4954   -1.5250   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -4.6120   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   -2.2555   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147    0.7928    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791   -0.5415   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    1.7947    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -0.4847    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.3352    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -1.0788    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.8914   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    0.9003   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    1.3481   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    3.1053   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    0.9790    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.5337   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.3168    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.8725   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    2.1888    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -2.5593   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -3.2395   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -2.3131    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -2.0839   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -5.1410   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -5.0049    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -4.7772   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    1.5585    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287   -0.8144   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO\N=C1\C[C@@H](CO)N(C1)C(=O)C1=CC=C(C=C1)C1=C(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1

> <INCHI_KEY>
OLUJSZLBWZWGJT-HGBKYHTQSA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.129036407633437e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.99103431954907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,4Z)-4-(methoxyimino)-1-{2'-methyl-[1,1'-biphenyl]-4-carbonyl}pyrrolidin-2-yl]methanol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.9349411496666673

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.079543176416065

> <JCHEM_PKA_STRONGEST_BASIC>
2.495569764456562

> <JCHEM_POLAR_SURFACE_AREA>
62.13

> <JCHEM_REFRACTIVITY>
97.14970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$