Mrv1652310031620342D          

 46 48  0  0  1  0            999 V2000
    3.5691    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726   11.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   11.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9880   11.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    9.8372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0757    9.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7252    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   10.1343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5758    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   10.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   12.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    9.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    8.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   10.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    6.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    5.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   10.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    9.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    9.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 19  9  2  0  0  0  0
 19 13  1  4  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 14 24  1  6  0  0  0
 15 25  1  6  0  0  0
 26 16  1  0  0  0  0
 27 18  2  0  0  0  0
 32  6  1  0  0  0  0
 33  8  1  0  0  0  0
 33 17  1  0  0  0  0
 34 11  1  0  0  0  0
 34 12  1  0  0  0  0
 17 35  1  1  0  0  0
 37 28  1  0  0  0  0
 37 29  2  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 30  1  0  0  0  0
 38 31  2  0  0  0  0
 38 35  1  0  0  0  0
 38 36  1  0  0  0  0
  8 39  1  6  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 14 44  1  6  0  0  0
 15 45  1  1  0  0  0
 17 46  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012222

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1(O)CC([H])(OC1([H])COP(O)(=O)OP(O)(=O)O[C@]1([H])O[C@]([H])(C)C([H])(N=C(C)O)[C@]([H])(O)[C@@]1([H])O)N1C=C(C)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17+/m1/s1

> <INCHI_KEY>
YHXQWYBLXUELDA-CAOPITEQSA-N

> <FORMULA>
C18H29N3O15P2

> <MOLECULAR_WEIGHT>
589.384

> <EXACT_MASS>
589.107391242

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.80568241679937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,4S,5R)-4,5-dihydroxy-6-{[hydroxy({[hydroxy({[3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-2.6027958736541312

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.230566536973634

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5531557464818535

> <JCHEM_PKA_STRONGEST_BASIC>
2.3060863066471295

> <JCHEM_POLAR_SURFACE_AREA>
266.92999999999995

> <JCHEM_REFRACTIVITY>
119.70319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,4S,5R)-4,5-dihydroxy-6-{[hydroxy([hydroxy([3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy)phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012222

> <GENERIC_NAME>
dTDP-4-acetamido-4,6-dideoxy-D-galactose

$$$$