Mrv1909 12231902562D          

 49 53  0  0  0  0            999 V2000
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   -1.1371    0.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3964    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -1.4209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1119   -0.7046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1216   -1.4313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6326    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    3.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4086    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2188    2.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9759    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    2.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -0.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5525    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5525    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12 14  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 26  1  1  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  2  3  0  0  0
 12 20  1  1  0  0  0
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 23 16  1  0  0  0  0
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 29  8  1  0  0  0  0
 30 24  2  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 12 34  1  6  0  0  0
 22 35  1  6  0  0  0
 21 36  1  6  0  0  0
 37 11  1  0  0  0  0
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 39 20  1  0  0  0  0
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 41 37  2  0  0  0  0
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 43 31  2  0  0  0  0
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 45 38  1  0  0  0  0
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 47 43  1  0  0  0  0
 48 46  1  0  0  0  0
 13 49  1  1  0  0  0
  7  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12 17  1  0  0  0  0
 41 42  1  0  0  0  0
 23 21  1  0  0  0  0
 48 47  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001936

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(C)=NNC(=O)C1=CC=CC=C1)O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H35N3O10.ClH/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41;/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43);1H/t15-,20-,22-,23-,28+,34-;/m0./s1

> <INCHI_KEY>
NKFHKYQGZDAKMX-QMFNWPJUSA-N

> <FORMULA>
C34H36ClN3O10

> <MOLECULAR_WEIGHT>
682.12

> <EXACT_MASS>
681.2089221

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9362814804085954

> <JCHEM_AVERAGE_POLARIZABILITY>
65.95982851978061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-{1-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethylidene}benzohydrazide hydrochloride

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.6598447192653936

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.10941799316731

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.203558806950095

> <JCHEM_PKA_STRONGEST_BASIC>
9.487492205840308

> <JCHEM_POLAR_SURFACE_AREA>
210.23

> <JCHEM_REFRACTIVITY>
168.48499999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001936

> <NAME>
Zorubicin hydrochloride

> <DRUG_DRUGBANK_ID>
DB11618

> <DRUG_NAME>
Zorubicin

> <CAS_NUMBER>
36508-71-1

> <UNII>
WXM8D9M6DE

$$$$