Mrv0541 02241222112D          
 
 34 37  0  0  1  0            999 V2000
   11.8197  -10.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9932  -10.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7452  -10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4064  -11.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0677  -10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7702  -11.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5141  -10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2167  -11.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9193  -10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6632  -11.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6632  -12.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4904  -10.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1103  -10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7051  -10.7039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7797   -9.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8542  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1929  -11.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0439  -10.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4572  -11.4478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6062   -9.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5981  -10.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9782  -12.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3827  -10.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6306  -11.4478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6807  -11.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2180  -10.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5974  -10.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9775  -10.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1510  -10.9518    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1510  -11.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1510  -10.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3244  -10.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2660  -12.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165  -12.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  1  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 16 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 29 32  1  0  0  0  0
 10 32  1  0  0  0  0
 24 33  1  6  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB00239

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1

> <INCHI_KEY>
QWEGOCJRZOKSOE-NLJBGGCZSA-N

> <FORMULA>
C18H26N5O8PS2

> <MOLECULAR_WEIGHT>
535.532

> <EXACT_MASS>
535.096040725

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70841164834475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(1,2-dithiolan-3-yl)pentanoyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-2.322057993323983

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457192389903962

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8302712598949102

> <JCHEM_PKA_STRONGEST_BASIC>
4.988470657284801

> <JCHEM_POLAR_SURFACE_AREA>
192.13999999999996

> <JCHEM_REFRACTIVITY>
124.9477

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Lipoyl-AMP

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00239

> <GENERIC_NAME>
lipoyl-AMP

> <SYNONYMS>
Lipoyl-AMP

$$$$