Mrv1909 11062000252D          

 34 37  0  0  0  0            999 V2000
    1.9905    2.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    1.0803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.3084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7076    1.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    3.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.3084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6273   -0.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    1.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2307    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    4.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    5.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -1.7805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9763   -1.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -1.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -3.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -4.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -4.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -5.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  6  0  0  0
 14 18  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08437

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=NC3=C2N=CN=C3N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1

> <INCHI_KEY>
RXWNCPJZOCPEPQ-NVWDDTSBSA-N

> <FORMULA>
C22H29N7O5

> <MOLECULAR_WEIGHT>
471.5096

> <EXACT_MASS>
471.223017073

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9193376478684261

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25014464307331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.29873975099999955

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.064599517300167

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349177327865986

> <JCHEM_PKA_STRONGEST_BASIC>
8.032982314015168

> <JCHEM_POLAR_SURFACE_AREA>
160.88

> <JCHEM_REFRACTIVITY>
122.96089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Puromycin

> <SYNONYMS>
puromicina; Puromycin

$$$$