
  Mrv0541 08131209252D          

 74 77  0  0  0  0            999 V2000
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  -15.9045    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.0540   10.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6190    9.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8610   10.8550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0782    3.2919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028    7.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766    6.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627    2.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1898    4.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.3146   11.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4876   10.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3650    6.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6509   12.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000923

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1

> <INCHI_KEY>
QGJLCXXJEFRWHP-ZRHHFSRKSA-N

> <FORMULA>
C35H54N7O19P3S

> <MOLECULAR_WEIGHT>
1001.825

> <EXACT_MASS>
1001.240802807

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
93.37196621782627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-1.428513546743791

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.885157402494992

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207238139899671

> <JCHEM_PKA_STRONGEST_BASIC>
4.7926234712196045

> <JCHEM_POLAR_SURFACE_AREA>
404.75000000000006

> <JCHEM_REFRACTIVITY>
229.0594000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-Oxo-OPC4-CoA

> <JCHEM_VEBER_RULE>
0

$$$$
