Mrv1652308261601082D          

 37 40  0  0  0  0            999 V2000
   -4.3022    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -0.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4036    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.1522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6907    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -1.3228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3902   -2.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -2.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -2.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8221   -1.3297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1085   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -2.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -0.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -0.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -1.7303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    2.0572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9  8  1  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 19  1  0  0  0  0
  9 10  2  0  0  0  0
 17 22  1  6  0  0  0
  5  6  1  0  0  0  0
 15 23  1  6  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 14  2  0  0  0  0
 13 12  2  0  0  0  0
 12  9  1  0  0  0  0
 13 14  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2  3  1  0  0  0  0
 28 30  1  6  0  0  0
  3  6  2  0  0  0  0
 27 31  1  6  0  0  0
  1  2  2  0  0  0  0
 11 32  1  0  0  0  0
  5  8  1  0  0  0  0
 12 33  1  0  0  0  0
  6  7  1  0  0  0  0
  7 34  2  0  0  0  0
  7 10  1  0  0  0  0
  8 35  2  0  0  0  0
 13 18  1  0  0  0  0
 24 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001934

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]1(C[C@H](O)[C@H](O)CO1)O[C@H]1C[C@@](N)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=CC=CC=C1C3=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1

> <INCHI_KEY>
BHMLHEQFWVQAJS-IITOGVPQSA-N

> <FORMULA>
C25H26ClNO9

> <MOLECULAR_WEIGHT>
519.93

> <EXACT_MASS>
519.1296091

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.02545655958774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9S)-9-acetyl-9-amino-7-{[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy}-6,11-dihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.744690999259694

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.854413664644285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102917783573753

> <JCHEM_PKA_STRONGEST_BASIC>
7.016372220823772

> <JCHEM_POLAR_SURFACE_AREA>
176.61

> <JCHEM_REFRACTIVITY>
122.00949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amrubicin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001934

> <NAME>
Amrubicin hydrochloride

> <DRUG_DRUGBANK_ID>
DB06263

> <DRUG_NAME>
Amrubicin

> <CAS_NUMBER>
110311-30-3

> <UNII>
EUL6MP8FZW

$$$$