Mrv1909 05201914492D          

 27 31  0  0  1  0            999 V2000
   -0.8720   -2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -2.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -0.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0280    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4777    1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.4192    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8961    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970    1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -0.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    0.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4840    0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8834   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -0.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -1.9152    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  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 13  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 23 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23  9  1  6  0  0  0
 21 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15096

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC[C@H]1C[C@H]2CN3CCC4=C(NC5=C4C=CC=C5)[C@](C2)([C@H]13)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14-,15+,20+,22-/m1/s1

> <INCHI_KEY>
DTJQBBHYRQYDEG-SVBQBFEESA-N

> <FORMULA>
C22H28N2O3

> <MOLECULAR_WEIGHT>
368.477

> <EXACT_MASS>
368.20999277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.904850094221196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,15R,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.725316581

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.378598605340958

> <JCHEM_PKA_STRONGEST_BASIC>
8.393439315932621

> <JCHEM_POLAR_SURFACE_AREA>
54.56

> <JCHEM_REFRACTIVITY>
104.61839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15096

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
18-methoxycoronaridine

$$$$