Mrv1909 05201914402D          

 26 29  0  0  1  0            999 V2000
    3.2147   -3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -2.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -1.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7919   -1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684   -1.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -1.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210   -0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    1.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076    1.5869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.4156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7755    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    1.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1531    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    3.6856    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8172    4.1369    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2439    4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    3.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    2.7832    0.0000 N   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
  2  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  6  0  0  0
 19 14  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <DATABASE_ID>
DB14998

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)[C@@H](CO)NC(=O)C1=NN(C2=C1C[C@@H]1C[C@H]21)C1=C[N+]([O-])=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1

> <INCHI_KEY>
ACSQLTBPYZSGBA-GMXVVIOVSA-N

> <FORMULA>
C18H23N5O3

> <MOLECULAR_WEIGHT>
357.414

> <EXACT_MASS>
357.180089621

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.27106309844763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S,4S)-7-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-dien-9-yl]pyrazin-1-ium-1-olate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-0.07436759999999903

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.095889708962373

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.093548470193387

> <JCHEM_PKA_STRONGEST_BASIC>
1.4093474664692003

> <JCHEM_POLAR_SURFACE_AREA>
106.98

> <JCHEM_REFRACTIVITY>
96.9693

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-01 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>
DB14998

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olorinab

> <SYNONYMS>
Olorinab

$$$$