Mrv0541 02231219512D          

 57 59  0  0  1  0            999 V2000
   23.1728  -12.1297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956  -11.7984    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8913  -12.6743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3425  -12.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850  -13.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016  -13.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2834  -11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382  -12.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077  -12.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9862  -12.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2282  -11.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5544  -13.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4024  -11.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2452  -11.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0108  -13.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1901  -12.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3522  -10.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375  -15.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375  -16.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -15.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -16.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -17.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404  -13.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0831  -12.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960  -13.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1100  -13.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3802  -13.4519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5937  -14.5305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0485  -12.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189  -15.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -16.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0658  -12.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8189  -13.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3127  -12.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -16.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4027  -12.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7289  -13.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872  -12.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9086  -12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617  -12.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3300  -12.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7514  -12.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5045  -12.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7687  -12.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9259  -12.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4370  -11.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 56  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
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  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
  8 35  1  0  0  0  0
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 40 15  1  6  0  0  0
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 34 24  1  1  0  0  0
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 24 37  1  0  0  0  0
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 33 35  1  1  0  0  0
 36 38  2  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
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 47 48  1  0  0  0  0
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 52 53  1  0  0  0  0
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 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004047

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
SPNAEHGLBRRCGL-BIEWRJSYSA-N

> <FORMULA>
C27H44N7O19P3S

> <MOLECULAR_WEIGHT>
895.66

> <EXACT_MASS>
895.162552487

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
79.82979651222611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-6.26286725522497

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8319299994222167

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8250894507321336

> <JCHEM_PKA_STRONGEST_BASIC>
5.018242050707938

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
192.3033000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Adipyl-CoA

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004047

> <GENERIC_NAME>
Adipoyl-CoA

> <SYNONYMS>
5-Carboxypentanoyl-CoA; 5-Carboxypentanoyl-Coenzyme A; Adipyl-coa; S-(hydrogen hexanedioate; S-(hydrogen hexanedioate)CoA; S-(hydrogen hexanedioate)Coenzyme A; S-(hydrogen hexanedioic acid

$$$$