Mrv0541 07171215202D          
 
 49 51  0  0  1  0            999 V2000
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   20.7702  -13.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6183  -11.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9524  -12.0599    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6217  -14.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7807  -12.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9560  -11.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9524  -12.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4235  -16.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0412  -16.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9577  -12.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4129  -17.2950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7399  -13.1183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.1066  -17.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3948  -12.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0054  -13.9005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  9 16  1  6  0  0  0
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  7  9  1  0  0  0  0
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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](OP(O)(=O)OP(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+/m0/s1

> <INCHI_KEY>
NTMMCWJNQNKACG-KBKUWGQMSA-N

> <FORMULA>
C23H36N4O20P2

> <MOLECULAR_WEIGHT>
750.4943

> <EXACT_MASS>
750.139812636

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.001626248828702

> <JCHEM_AVERAGE_POLARIZABILITY>
64.42378933552737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0127897487949733

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.729542764115392

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628414152

> <JCHEM_POLAR_SURFACE_AREA>
355.80999999999995

> <JCHEM_REFRACTIVITY>
150.1842

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01673

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03184

> <DRUG_GROUPS>
experimental

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

$$$$