60164925
  -OEChem-05201910403D

 49 52  0     1  0  0  0  0  0999 V2000
    2.3217   -2.1883    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.1343    2.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    4.3962    0.1250 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6479   -0.1337    0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    0.1774    0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.1263    0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    0.4744    0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    3.1704    0.0860 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2138   -3.8304    0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9750   -2.4874   -0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0666   -3.4520   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -3.5541    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -1.4630    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211   -2.0739    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -1.0196    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.8550    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -1.0901    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    0.2245    0.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4406    0.9726   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    2.1774    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    0.8366    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    0.3252   -2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.4502   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    0.9646   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    1.4665   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978    2.8094    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -4.6098    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.3740    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -3.9824   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -3.1977   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -3.9671   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -3.9910    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -0.7975    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    0.9832    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    2.5428    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    1.7151    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    1.1172    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    2.9813   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -0.0558   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    1.3721   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    1.5716   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    2.5437   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    2.9821   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    0.8216   -3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -0.7319   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    0.3841   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    1.1478   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    3.6227    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.2859    3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  1  0  0  0  0
  2 49  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  2  0  0  0  0
  7 25  1  0  0  0  0
  8 20  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 38  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DB14998

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$