Mrv0541 02231215382D          

 49 51  0  0  1  0            999 V2000
    1.2136   -9.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -9.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4992  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -9.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298  -10.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9298  -11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587  -10.2801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3587  -11.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6442  -11.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732  -11.5176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0732  -12.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7877  -10.2801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5021   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166  -10.2801    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8041  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455  -10.2801    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0580  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7890   -9.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5426  -10.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0947   -9.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6822   -8.8755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0177   -8.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8752   -9.0471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2621   -8.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9151   -9.6763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2507  -10.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0712  -10.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5561   -9.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3766   -9.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2205   -9.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4001   -9.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0645   -8.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -9.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0732   -9.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -9.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -7.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -11.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 29 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 16 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01673

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H]1NC(C)=O)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)/t8-,9-,11+,12+,14+,15+,16+,17-,18+,20-,22-/m1/s1

> <INCHI_KEY>
InChIKey=NTMMCWJNQNKACG-RXHIUOCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
65.65024579995094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
750.139812636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36N4O20P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanoic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-5.131288215333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
750.4943

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9989498970627877

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7295427641153935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362841415

> <JCHEM_POLAR_SURFACE_AREA>
355.8099999999999

> <JCHEM_REFRACTIVITY>
150.18420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine

$$$$