 
  Mrv1533006041517112D          
 
 62 64  0  0  1  0            999 V2000
   18.4932  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9222  -22.0275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6366  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3511  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0656  -21.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4945  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2090  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9235  -21.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6379  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3524  -21.6150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0669  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7813  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4958  -22.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077  -20.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800  -22.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6379  -22.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3524  -20.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0669  -21.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0669  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3208  -22.0275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1458  -22.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3208  -22.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4925  -19.0988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3175  -19.0988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5724  -18.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9050  -17.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2376  -18.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3500  -18.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0076  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8024  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -19.7662    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -18.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4524  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -20.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8113  -17.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8113  -18.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2402  -18.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2402  -17.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5257  -16.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -16.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823  -17.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823  -18.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -18.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -16.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5182  -18.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -18.3162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -17.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1682  -18.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -20.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7689  -21.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0594  -22.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7690  -20.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0619  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -20.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6597  -20.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583  -20.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6597  -19.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0591  -22.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3583  -23.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7872  -23.2731    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
  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 42 46  1  0  0  0  0
 29 39  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 22 51  1  0  0  0  0
  1 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 53 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004133

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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

> <INCHI_IDENTIFIER>
InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1

> <INCHI_KEY>
BVEJAKPMABGOEE-JQQGIELXSA-N

> <FORMULA>
C32H50N7O19P3S

> <MOLECULAR_WEIGHT>
961.76

> <EXACT_MASS>
961.209504586

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
86.61090612037358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3-{2-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-3.52114448531301

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.9025479701088939

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206569239857364

> <JCHEM_PKA_STRONGEST_BASIC>
5.063732157655292

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995

> <JCHEM_REFRACTIVITY>
216.8802000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-{2-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
