Mrv0541 02231216072D          

 58 60  0  0  1  0            999 V2000
    2.4130  -10.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -9.6126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6986   -9.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841  -10.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -9.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2696   -8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -9.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -9.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738   -9.6126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8738  -10.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -9.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3027   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -9.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -8.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -7.9626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738   -7.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -6.7251    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0008   -7.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -6.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -5.4876    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1277   -5.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -5.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -4.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -3.4251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6846   -2.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6047   -2.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1198   -1.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -2.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5651   -3.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -1.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351   -1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -8.3751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4449   -7.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -7.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -6.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -9.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -8.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -9.6126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -9.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2709   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -9.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -9.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999  -10.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -7.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -7.9626    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  6  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
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 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
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  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 50 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02314

> <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)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14-,15-,18-,19-,20-,21+,22-,25+,27+/m0/s1

> <INCHI_KEY>
InChIKey=OJZCATPXPWFLHF-OVXNVHGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
77.11820461399833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
879.182405731

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H43N5O23P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-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]propanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-6.020957917666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
879.6082

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.958289290297561

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7271156629644837

> <JCHEM_POLAR_SURFACE_AREA>
422.20999999999987

> <JCHEM_REFRACTIVITY>
178.2720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-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]propanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02314

> <DRUG_GROUPS>
experimental

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

$$$$