Mrv1652312081619472D          

 51 54  0  0  1  0            999 V2000
    3.7185    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    1.3566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0040    2.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2895    2.5941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5751    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    1.3566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2895    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.1191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5751   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8606   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    3.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    2.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8581   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  0  0  0  0
 11 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 11 36  1  1  0  0  0
  4 37  1  6  0  0  0
  3 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 43 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001476

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C(C)=O)C(O)=C3C(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO10.C6H8O7/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-,14-,16-,17-,22+,27-;/m0./s1

> <INCHI_KEY>
VNTHYLVDGVBPOU-QQYBVWGSSA-N

> <FORMULA>
C33H37NO17

> <MOLECULAR_WEIGHT>
719.649

> <EXACT_MASS>
719.206148735

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
52.90290266627838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.3442495823464558

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.92633388996936

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996109102168034

> <JCHEM_PKA_STRONGEST_BASIC>
9.174487315181425

> <JCHEM_POLAR_SURFACE_AREA>
185.84

> <JCHEM_REFRACTIVITY>
132.89149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; daunorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001476

> <NAME>
Daunorubicin citrate

> <DRUG_DRUGBANK_ID>
DB00694

> <DRUG_NAME>
Daunorubicin

> <CAS_NUMBER>
371770-68-2

> <UNII>
5L84T2Z6NP

$$$$