135390942
  -OEChem-11282217363D

 43 44  0     1  0  0  0  0  0999 V2000
   -3.7117   -0.3248    0.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -0.6756   -1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927    0.6793   -0.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -2.9732    1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    3.1116   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -0.9491   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.6743   -1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922   -0.2334   -1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    0.8356    0.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    2.2041    0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    1.1993    0.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -0.3753    1.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    0.3056   -1.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9997   -0.3374   -1.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2213    0.6993    0.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8186   -0.9908    0.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4882   -2.4747    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -0.2752    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    2.1090    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -0.2118    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.1369    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    0.5176    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    0.1465    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -0.6445    0.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8665   -0.8046   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    1.1688   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.0425   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.6303    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -0.8424    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495   -2.6526   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -3.0289   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -0.9238   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    0.2403   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.2241    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -3.9207    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -1.0826    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    2.1224    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    1.3782    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    0.8421    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -1.5917    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695   -1.1783    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -0.2684    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -1.7758   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  8 25  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 37  1  0  0  0  0
 12 24  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17226

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/t5-,6+,9+,10-,11+/m0/s1

> <INCHI_KEY>
PVPJTBAEAQVTPN-HRAQMCAYSA-N

> <FORMULA>
C13H18N4O8

> <MOLECULAR_WEIGHT>
358.307

> <EXACT_MASS>
358.112463556

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03571204559321186

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45678349450723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}carbamoyl)propanoic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-6.126141552575329

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.14284132274713

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7121964772066163

> <JCHEM_PKA_STRONGEST_BASIC>
8.431864301326948

> <JCHEM_POLAR_SURFACE_AREA>
195.01

> <JCHEM_REFRACTIVITY>
77.8776

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-9-{[(2,3-dihydroxypropoxy)carbonyl]oxy}-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$