Mrv1652310031620342D          

 51 53  0  0  1  0            999 V2000
    4.5623    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    3.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834   10.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311   12.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    8.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611    6.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703   10.6878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7580    8.5640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2765    5.9303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7418    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4442   11.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857   10.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9296    9.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    6.4152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9416    5.9303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7142    9.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1966    5.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9364    9.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    4.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1119    9.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2569    2.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    3.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2726   10.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    4.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0464   12.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8419   11.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3711    8.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   12.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3165    9.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    6.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    8.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3736    9.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    5.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2267    8.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722    6.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    8.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019    7.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326    6.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    5.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3273    9.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    7.2471    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0572   11.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449    9.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    6.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4988    9.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    8.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    6.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1011   10.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    4.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  1  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  1  0  0  0
 17 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 18  1  1  0  0  0
 21 10  2  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 11  2  0  0  0  0
 23 12  1  4  0  0  0
 24  2  1  0  0  0  0
 17 24  1  1  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
  7 26  1  1  0  0  0
  8 27  1  6  0  0  0
 28 11  1  0  0  0  0
 29 13  1  0  0  0  0
 14 30  1  6  0  0  0
 15 31  1  6  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 20 35  1  6  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40  9  1  0  0  0  0
 40 17  1  0  0  0  0
 41 16  1  0  0  0  0
 41 20  1  0  0  0  0
 42 36  1  0  0  0  0
 42 37  2  0  0  0  0
 42 38  1  0  0  0  0
 42 39  1  0  0  0  0
  7 43  1  6  0  0  0
  8 44  1  6  0  0  0
  9 45  1  6  0  0  0
 46 12  1  0  0  0  0
 47 13  1  0  0  0  0
 14 48  1  1  0  0  0
 15 49  1  1  0  0  0
 16 50  1  6  0  0  0
 17 51  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012206

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)C([H])(O)[C@]1([H])O[C@@](O)(C[C@]([H])(O)C1([H])N=C(O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20(35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13?,14+,15+,16+,17+,20-/m0/s1

> <INCHI_KEY>
AOOQVSNKZOZOHI-JICSJHSASA-N

> <FORMULA>
C20H31N4O17P

> <MOLECULAR_WEIGHT>
630.453

> <EXACT_MASS>
630.142182552

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.17428857418049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6R)-6-[(2S)-3-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-2,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-5.604078731202117

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0085760757436266

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7517086420130243

> <JCHEM_PKA_STRONGEST_BASIC>
2.4451471373977274

> <JCHEM_POLAR_SURFACE_AREA>
345.40000000000003

> <JCHEM_REFRACTIVITY>
139.05649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6R)-6-[(2S)-3-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-1,2-dihydroxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-2,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012206

> <GENERIC_NAME>
CMP-N-glycoloylneuraminate

$$$$