Mrv1909 12201919112D          

 60 62  0  0  0  0            999 V2000
    5.8903    2.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3868    2.7369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124    1.7141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    1.8609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9398    2.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9974    0.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989    3.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337    3.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441    2.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7746    2.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    0.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    2.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    2.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    2.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    2.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545    2.8462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5711    1.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9449   -0.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9449   -2.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4401   -0.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1545   -1.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4401   -3.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    1.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    2.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.6863    1.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1724    0.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9021    1.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6886    0.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2338    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7255   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4634   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7255   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    1.3342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9696    2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4401   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1545   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3118    2.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332    2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8830   -3.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9970   -3.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    0.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    1.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  1 55  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 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  1  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  6  0  0  0
  4 18  2  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 32  6  1  6  0  0  0
 33  7  1  6  0  0  0
  8 36  1  0  0  0  0
 12 42  1  0  0  0  0
 41 15  1  6  0  0  0
 19 47  2  0  0  0  0
 20 50  2  0  0  0  0
 21 55  2  0  0  0  0
 22 31  1  0  0  0  0
 23 31  2  0  0  0  0
 35 24  1  1  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 38  2  0  0  0  0
 25 39  1  0  0  0  0
 26 37  2  0  0  0  0
 26 46  1  0  0  0  0
 27 43  1  0  0  0  0
 27 46  2  0  0  0  0
 28 43  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 59  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 60  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  1  0  0  0
 37 39  1  0  0  0  0
 39 43  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  CHG  2  22  -1  31   1
M  END
> <DATABASE_ID>
DB03245

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSC(=O)CCC[N+]([O-])=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H41N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
PXNIOQHGCSEKCC-CITAKDKDSA-N

> <FORMULA>
C25H41N8O19P3S

> <MOLECULAR_WEIGHT>
882.622

> <EXACT_MASS>
882.142151396

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9656508075192165

> <JCHEM_AVERAGE_POLARIZABILITY>
77.6807278394641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4-nitrobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-5.8098998643468

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272962274451

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565615335835

> <JCHEM_PKA_STRONGEST_BASIC>
4.887018947344268

> <JCHEM_POLAR_SURFACE_AREA>
406.76999999999987

> <JCHEM_REFRACTIVITY>
186.68670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03245

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-4-Nitrobutyryl-CoA

$$$$