Mrv1909 12221903022D          

 58 60  0  0  0  0            999 V2000
    2.6740    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0066    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3391    2.1350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5941    1.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9040    0.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -2.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -2.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    0.1565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1868    1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    2.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.9817    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8538    2.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.8066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    1.8066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.1419    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    3.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    1.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    2.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.9059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -2.3186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2435   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -2.3187    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4709   -3.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -2.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 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
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
M  CHG  2  27  -1  54   1
M  END
> <DATABASE_ID>
DB02516

> <DATABASE_NAME>
drugbank

> <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)C[C@@H](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)/t16-,17-,21-,22-,23+,27-/m1/s1

> <INCHI_KEY>
BBRISSLDTUHWKG-PVMHLSDZSA-N

> <FORMULA>
C28H49N8O18P3S

> <MOLECULAR_WEIGHT>
910.718

> <EXACT_MASS>
910.20983703

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9551825214797636

> <JCHEM_AVERAGE_POLARIZABILITY>
82.6861729999677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-4-[(2-{3-[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-9.56442496466039

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.921927296988387

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723845

> <JCHEM_POLAR_SURFACE_AREA>
386.68999999999994

> <JCHEM_REFRACTIVITY>
211.09079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02516

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00863

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-carnitinyl-CoA betaine

> <SYNONYMS>
(R)-carnitinyl-CoA βine; L-carnitinyl-CoA betaine; R-carnitinyl-CoA inner salt

$$$$