Mrv1572004221604592D          

 41 42  0  0  1  0            999 V2000
    2.1517    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -4.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -2.0478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1014    0.3895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3168    0.1346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7228    3.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    0.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4372    3.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4480   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    3.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    2.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    3.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    4.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    2.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    0.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -5.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.6209    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -0.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    0.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    1.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    2.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  1  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 22 18  1  0  0  0  0
 14 23  1  6  0  0  0
 24 10  2  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  2  0  0  0  0
 26 11  2  0  0  0  0
 26 17  1  0  0  0  0
 16 27  1  6  0  0  0
 27 21  2  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
 22 29  1  1  0  0  0
 30  9  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  4  0  0  0
 33  3  1  0  0  0  0
 33 13  1  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
 14 37  1  6  0  0  0
 15 38  1  6  0  0  0
 16 39  1  1  0  0  0
 18 40  1  1  0  0  0
 22 41  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018600

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.[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/C22H29N7O5.2ClH/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);2*1H/t14-,15+,16+,18+,22+;;/m0../s1

> <INCHI_KEY>
MKSVFGKWZLUTTO-FZFAUISWSA-N

> <FORMULA>
C22H31Cl2N7O5

> <MOLECULAR_WEIGHT>
544.43

> <EXACT_MASS>
543.1763725

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.772558015291594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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)propanimidic acid dihydrochloride

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-1.7450948979246113

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974221611234839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.115027831057067

> <JCHEM_PKA_STRONGEST_BASIC>
9.558511798011589

> <JCHEM_POLAR_SURFACE_AREA>
164.36999999999998

> <JCHEM_REFRACTIVITY>
123.48259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puromycin dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Puromycin dihydrochloride

> <CAS>
58-58-2

$$$$