Mrv1909 12152018172D          

 25 27  0  0  1  0            999 V2000
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -5.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9341   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -6.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -6.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -5.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -4.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -4.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -6.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16259

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16259

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nolasiban

> <SYNONYMS>
Erlosiban; Nolasiban

$$$$