Mrv1909 01172018432D          

 26 27  0  0  0  0            999 V2000
   -1.7361   -0.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.7921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4389   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -1.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -2.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3121   -1.7961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4586   -3.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058   -2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    3.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  1  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  6  0  0  0
 13  2  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  1  0  0  0
 16 15  1  0  0  0  0
  3  7  2  0  0  0  0
 11 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05644

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCOC(=O)NC1=NC(=O)N(CN1)[C@H]1C[C@H](O)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/t11-,12+,13+/m0/s1

> <INCHI_KEY>
SZWIAFVYPPMZML-YNEHKIRRSA-N

> <FORMULA>
C16H28N4O6

> <MOLECULAR_WEIGHT>
372.422

> <EXACT_MASS>
372.200884638

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012020461044174025

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64074480434521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptyl N-{5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}carbamate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.9550066039999993

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.879663435549762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896165733914234

> <JCHEM_PKA_STRONGEST_BASIC>
2.8234244777921234

> <JCHEM_POLAR_SURFACE_AREA>
132.72

> <JCHEM_REFRACTIVITY>
89.8279

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05644

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KP-1461

$$$$