Mrv1652310201623242D          

 33 38  0  0  1  0            999 V2000
    0.0853    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -1.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.4121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5127   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -3.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -6.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -6.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -6.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -7.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -7.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -7.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -9.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -9.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -8.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -7.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12134

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C=CC2=C3N1C[C@@H](CN1CCC(CC1)NCC1=CC4=C(OCCC4)C=N1)N3C(=O)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1

> <INCHI_KEY>
PZFAZQUREQIODZ-LJQANCHMSA-N

> <FORMULA>
C24H28N6O3

> <MOLECULAR_WEIGHT>
448.527

> <EXACT_MASS>
448.222288786

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.2500104114053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-({4-[({2H,3H,4H-pyrano[2,3-c]pyridin-6-yl}methyl)amino]piperidin-1-yl}methyl)-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.1628372606666659

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.62280409638048

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
133.84359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[4-({2H,3H,4H-pyrano[2,3-c]pyridin-6-ylmethyl}amino)piperidin-1-yl]methyl}-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12134

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gepotidacin

> <SYNONYMS>
Gepotidacin

> <SALTS>
Gepotidacin Hydrochloride; Gepotidacin Mesylate

$$$$