PUY
  Mrv0541 02241214052D          

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   -1.1152    1.6265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0290    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    4.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9800    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9181    0.0911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9576   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -3.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -4.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9576   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6881   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340   -1.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4948    0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08437

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O

> <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>
InChIKey=RXWNCPJZOCPEPQ-NVWDDTSBSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.46178038779631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
471.223017073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N7O5

> <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_MASS>
471.5096

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.064599521941577

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349177339745417

> <JCHEM_PKA_STRONGEST_BASIC>
8.033215676864211

> <JCHEM_POLAR_SURFACE_AREA>
160.88

> <JCHEM_REFRACTIVITY>
122.9609

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PUROMYCIN

$$$$