Mrv1652305012021472D          

 44 46  0  0  1  0            999 V2000
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   20.0988   -1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5112   -2.6727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4313   -1.8881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6863   -2.6727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9962   -3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0205   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7633   -6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060   -6.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8771   -6.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4778   -5.9291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916   -5.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -3.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055   -3.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0489   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9219   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7469   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -2.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9054   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7633   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4133   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -3.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -3.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6467   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2013   -3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1640   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8863   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8784   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5929   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8785   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5929   -3.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3073   -1.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  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 33  1  1  0  0  0
  5  4  1  0  0  0  0
  5 34  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 18 24  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 25 32  1  0  0  0  0
 32 26  1  0  0  0  0
 33 26  1  0  0  0  0
 31 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  2  0  0  0  0
 32 30  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 39 36  1  0  0  0  0
 40 37  2  0  0  0  0
 41 38  1  0  0  0  0
 40 38  1  0  0  0  0
 42 39  2  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 43 42  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00664

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1

> <INCHI_KEY>
KDTSHFARGAKYJN-IBOSZNHHSA-N

> <FORMULA>
C21H35N7O13P2S

> <MOLECULAR_WEIGHT>
687.554

> <EXACT_MASS>
687.148877955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.63833857739969

> <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)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-5.293668356465593

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.194041950179442

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8606698172470169

> <JCHEM_PKA_STRONGEST_BASIC>
4.010528179913593

> <JCHEM_POLAR_SURFACE_AREA>
300.0299999999999

> <JCHEM_REFRACTIVITY>
151.86729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-dephospho-coa

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00664

> <GENERIC_NAME>
3'-Dephospho-CoA

> <SYNONYMS>
3'-dephospho-Coenzyme A; 3'-O-dephosphono-CoA; 3'-O-dephosphono-Coenzyme A; Coenzyme A, 3'-O-dephosphono-; Dephospho coa; Dephospho-CoA; Dephospho-Coenzyme A; dephosphocoenzyme a

$$$$