Mrv1909 12171900142D          

 60 64  0  0  0  0            999 V2000
   -1.3228    1.0113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.8644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -0.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293   -0.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    0.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592    0.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -0.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    2.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    4.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864    2.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.8496    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.8767   -1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -2.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719   -1.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0864   -2.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719   -3.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    3.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    0.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8422   -0.0735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8517    0.8213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6182    0.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1790    0.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1043   -0.1766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8339    0.2337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6205   -0.8449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0985    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6574   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953   -2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6574   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082    1.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3719   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0864   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    3.0986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5355    3.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9289   -4.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8149   -4.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    3.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361    4.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  6  0  0  0
  2 15  2  0  0  0  0
  3 31  1  0  0  0  0
  3 33  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  6  0  0  0
 32  7  1  6  0  0  0
 34  8  1  6  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 47 16  1  1  0  0  0
 17 49  2  0  0  0  0
 18 50  2  0  0  0  0
 19 54  1  0  0  0  0
 20 54  2  0  0  0  0
 33 21  1  1  0  0  0
 21 40  2  0  0  0  0
 21 41  1  0  0  0  0
 36 22  1  1  0  0  0
 22 39  1  0  0  0  0
 22 42  1  0  0  0  0
 23 42  2  0  0  0  0
 23 44  1  0  0  0  0
 24 39  2  0  0  0  0
 24 51  1  0  0  0  0
 25 48  1  0  0  0  0
 25 51  2  0  0  0  0
 26 48  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 49  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 53 28  1  6  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 37  1  1  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  1  0  0  0
 39 44  1  0  0  0  0
 40 43  1  0  0  0  0
 41 46  2  0  0  0  0
 43 45  2  0  0  0  0
 43 49  1  0  0  0  0
 44 48  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 50  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
DB02349

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CC(=O)[C@@H](O)C1=C(C=[N+](C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O)C(=O)N([H])[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13+,14+,16-,17+,18+,19+,20+,24+,25+/m0/s1

> <INCHI_KEY>
RSVNLFPFYXGAGU-GIBQRGJUSA-O

> <FORMULA>
C26H35N8O18P2

> <MOLECULAR_WEIGHT>
809.5464

> <EXACT_MASS>
809.15445438

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0126709573241626

> <JCHEM_AVERAGE_POLARIZABILITY>
71.38275229794573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-14.67902287795524

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.9128107789120637

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7969438838309226

> <JCHEM_PKA_STRONGEST_BASIC>
8.671363080174766

> <JCHEM_POLAR_SURFACE_AREA>
418.8799999999999

> <JCHEM_REFRACTIVITY>
172.0828

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02349

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide-adenine-dinucleotide-5-hydroxy-4-oxonorvaline

$$$$