Mrv1909 12271902212D          

 30 33  0  0  0  0            999 V2000
    0.1416    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    2.8441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8452    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    1.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4773    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    2.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    3.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    0.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -2.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -3.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -1.3305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    3.5887    0.0000 H   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  2  0  0  0  0
  6 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
  4 29  1  0  0  0  0
  2 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05520

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C=CC(=O)N3)[C@](CC(C)=C1)(\N=C\C1=CC(Cl)=CC(OC)=C1O)\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClN2O3/c1-4-17-14-7-13(2)11-23(17,18-5-6-21(27)26-19(18)9-14)25-12-15-8-16(24)10-20(29-3)22(15)28/h4-8,10,12,14,28H,9,11H2,1-3H3,(H,26,27)/b17-4+,25-12+/t14-,23+/m0/s1

> <INCHI_KEY>
UYRWZANUXPUEPQ-ALWBHENDSA-N

> <FORMULA>
C23H23ClN2O3

> <MOLECULAR_WEIGHT>
410.9

> <EXACT_MASS>
410.1397203

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013583608858568776

> <JCHEM_AVERAGE_POLARIZABILITY>
43.57328747903876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13E)-1-[(E)-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <JCHEM_LOGP>
3.308068482666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.850264965316256

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.860717299560287

> <JCHEM_PKA_STRONGEST_BASIC>
3.18426303929457

> <JCHEM_POLAR_SURFACE_AREA>
70.92

> <JCHEM_REFRACTIVITY>
118.72089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(2S,5S)-5-(4-fluorophenoxymethyl)oxolan-2-yl]but-3-yn-1-yl}-1-hydroxyurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05520

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mimopezil

> <SYNONYMS>
Mimopezil; Mimopézil; Mimopezilo; Mimopezilum; N-(2-Hydroxy-3-methoxy-5-chlorobenzylidene)huperzine A

> <INTERNATIONAL_BRANDS>
Xipulin

$$$$