
  Mrv0541 05301214492D          

 60 62  0  0  0  0            999 V2000
    5.3184   14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   11.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   14.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8039   12.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6654   11.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7615    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2962    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   10.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4608   10.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0964    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8477   11.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9754   13.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7162   14.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   10.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   13.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   11.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    8.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   10.4314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7811    3.2393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   13.6171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8877   15.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   13.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    9.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   14.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   12.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   10.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    7.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   11.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    7.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257   10.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   11.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   10.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  1  0  0  0
 10  3  1  4  0  0  0
 11  6  1  1  0  0  0
 12  7  1  1  0  0  0
 13  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22 14  1  0  0  0  0
 24  8  1  0  0  0  0
 24 19  2  0  0  0  0
 25 10  2  0  0  0  0
 14 25  1  6  0  0  0
 26 13  2  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 20 27  1  1  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 29 10  1  0  0  0  0
 30 13  1  0  0  0  0
 15 31  1  6  0  0  0
 16 32  1  6  0  0  0
 17 33  1  6  0  0  0
 19 34  1  4  0  0  0
 35 21  2  0  0  0  0
 36 21  1  0  0  0  0
 37 23  2  0  0  0  0
 42  7  1  0  0  0  0
 43  9  1  0  0  0  0
 18 43  1  1  0  0  0
 44 12  1  0  0  0  0
 44 20  1  0  0  0  0
 45 11  1  0  0  0  0
 45 22  1  0  0  0  0
 46 22  1  0  0  0  0
 48 38  1  0  0  0  0
 48 39  2  0  0  0  0
 48 42  1  0  0  0  0
 48 47  1  0  0  0  0
 49 40  1  0  0  0  0
 49 41  2  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
  8 50  1  1  0  0  0
  9 51  1  6  0  0  0
 11 52  1  6  0  0  0
 12 53  1  6  0  0  0
 14 54  1  1  0  0  0
 15 55  1  1  0  0  0
 16 56  1  1  0  0  0
 17 57  1  1  0  0  0
 18 58  1  6  0  0  0
 20 59  1  6  0  0  0
 60 22  1  0  0  0  0
M  CHG  3  29  -1  30  -1  34  -1
M  END
> <DATABASE_ID>
M2MDB001300

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-])C([O-])=N[C@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9-,11-,12-,14-,15-,16-,17-,18-,20-,22?/m1/s1

> <INCHI_KEY>
NTMMCWJNQNKACG-JKXSCJIPSA-K

> <FORMULA>
C23H33N4O20P2

> <MOLECULAR_WEIGHT>
747.4704

> <EXACT_MASS>
747.11633754

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
63.69122935071273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(1R)-1-carboxyethyl]-2-{[(3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}propanecarboximidate

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-3.1245791570000003

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.986712278153094

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7263620426244408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645543264939358

> <JCHEM_POLAR_SURFACE_AREA>
374.7700000000001

> <JCHEM_REFRACTIVITY>
183.2002000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1R)-1-carboxyethyl]-2-{[(3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}propanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$
