51003457
  -OEChem-01172013433D

 54 55  0     1  0  0  0  0  0999 V2000
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    7.6905   -0.4457   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    3.3731    0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -3.0485    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -0.5619    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    1.1712    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.7230    0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.9820    0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    0.3530    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.0455    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.6155    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6064    0.3343   -0.9228 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4032   -0.5519   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261    1.3012    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4558    2.5414   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.5003    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -1.9918    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -0.8378    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317   -0.2290   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143    0.5483   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0706    0.6688   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135   -0.3955   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3856   -0.1111   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.3692   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.0307    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5797    0.8217   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -1.4535    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.8258   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -1.5498   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.0796   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    1.5934    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    3.1059   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    2.3004   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.1245    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    1.0298   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    0.1629   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -2.8779    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    4.1596    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8582   -0.9329   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725   -0.8303    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733    1.1554   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4735    1.2390    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0701    1.3448    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048    1.3002   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -1.0325    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363   -1.0791   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3804   -0.8117   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$