Structure #1
  Mrv0541 02241207302D          

 58 60  0  0  0  0            999 V2000
   10.2422    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2613   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9593    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1343   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6876    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5455    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2600   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4034    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1178   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1165    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -0.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -1.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -1.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.5018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5468   -0.2624    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.1178   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1165    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -2.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699   -0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4008    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -1.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -2.0294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    0.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    0.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    0.1501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
 31  7  1  4  0  0  0
  8  9  1  0  0  0  0
 30  8  1  4  0  0  0
  9 58  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 50  1  0  0  0  0
 13 28  1  0  0  0  0
 13 51  1  0  0  0  0
 14 32  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  2  0  0  0  0
 15 35  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 52  1  0  0  0  0
 18 30  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  2  0  0  0  0
 19 58  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 40  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  2  0  0  0  0
 25 35  1  0  0  0  0
 26 31  2  0  0  0  0
 26 42  1  0  0  0  0
 27 35  1  0  0  0  0
 27 52  1  0  0  0  0
 43 55  2  0  0  0  0
 44 55  1  0  0  0  0
 45 55  1  0  0  0  0
 46 56  1  0  0  0  0
 47 56  2  0  0  0  0
 48 57  2  0  0  0  0
 49 57  1  0  0  0  0
 50 56  1  0  0  0  0
 51 57  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
M2MDB001348

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1

> <INCHI_KEY>
BBRISSLDTUHWKG-UHFFFAOYSA-O

> <FORMULA>
C28H50N8O18P3S

> <MOLECULAR_WEIGHT>
911.726

> <EXACT_MASS>
911.217662062

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
84.68050755158235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-4-oxobutyl]trimethylazanium

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-8.843175039623675

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8332582842738976

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251640384346506

> <JCHEM_PKA_STRONGEST_BASIC>
4.791919950033473

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
213.2559000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2-{[3-({4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene}amino)-1-hydroxypropylidene]amino}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20541

> <GENERIC_NAME>
D-Carnitinyl-CoA

$$$$