Mrv1652308261601012D          

 52 56  0  0  0  0            999 V2000
    1.1416    2.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    2.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8596   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5741   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8643   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    2.1721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4271    0.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8596   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.9346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4271   -2.3653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5705   -0.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -3.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -3.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    2.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    0.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.6052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    1.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    1.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    0.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 14  1  1  1  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 22 10  1  0  0  0  0
 23 15  2  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  2  0  0  0  0
 27 15  1  0  0  0  0
 27 25  1  0  0  0  0
 28 16  2  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  2  0  0  0  0
 30 26  1  0  0  0  0
 31 14  1  0  0  0  0
 31 17  1  0  0  0  0
 32 11  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  6  0  0  0
 17 33  1  1  0  0  0
 34 13  1  0  0  0  0
 35 20  2  0  0  0  0
 36 27  2  0  0  0  0
 37 28  1  0  0  0  0
 38 29  2  0  0  0  0
 39 30  1  0  0  0  0
 32 40  1  1  0  0  0
 41  2  1  0  0  0  0
 41 18  1  0  0  0  0
 42  9  1  0  0  0  0
 42 21  1  0  0  0  0
 43 14  1  0  0  0  0
 43 22  1  0  0  0  0
 19 44  1  1  0  0  0
 22 44  1  6  0  0  0
 21 45  1  1  0  0  0
 31 45  1  6  0  0  0
 14 47  1  6  0  0  0
 17 48  1  6  0  0  0
 19 49  1  6  0  0  0
 21 50  1  6  0  0  0
 22 51  1  1  0  0  0
 31 52  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001933

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(N)C[C@]([H])(O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2OC)C4=O)C(=O)CO)O[C@@]([H])(C)[C@@]1([H])O[C@]1([H])CCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO12.ClH/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38;/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3;1H/t14-,17-,19-,21+,22-,31+,32-;/m0./s1

> <INCHI_KEY>
ZPHYPKKFSHAVOE-YZIXBPQXSA-N

> <FORMULA>
C32H38ClNO12

> <MOLECULAR_WEIGHT>
664.1

> <EXACT_MASS>
663.2082534

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.85358179675951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yloxy]oxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.0459495200163484

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.904815027850919

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.989096213325367

> <JCHEM_PKA_STRONGEST_BASIC>
9.091021990428347

> <JCHEM_POLAR_SURFACE_AREA>
204.29999999999993

> <JCHEM_REFRACTIVITY>
157.3784

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yloxy]oxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001933

> <NAME>
Pirarubicin hydrochloride

> <DRUG_DRUGBANK_ID>
DB11616

> <DRUG_NAME>
Pirarubicin

> <CAS_NUMBER>
95343-20-7

> <UNII>
E7V83174BE

$$$$