Mrv1572004201615542D          

 48 52  0  0  1  0            999 V2000
    4.4584    6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    5.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    5.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    6.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    5.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    7.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    8.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    6.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    6.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    7.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3149    6.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7439    6.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8158    5.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    6.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4584    7.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3149    6.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5303    5.9145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4723    6.7395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    9.2145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    7.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018    8.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    4.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    6.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    5.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    7.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    6.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    5.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    7.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  6  2  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 20  2  0  0  0  0
 25  9  2  0  0  0  0
 25 10  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 32 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33  1  1  1  0  0  0
 33 14  1  0  0  0  0
 33 24  1  0  0  0  0
 33 32  1  0  0  0  0
 34  2  1  1  0  0  0
 34 21  1  0  0  0  0
 34 28  1  0  0  0  0
 35 15  1  0  0  0  0
 35 30  1  1  0  0  0
 35 34  1  0  0  0  0
 36 16  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 38 19  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  2  0  0  0  0
 29 40  1  1  0  0  0
 41 30  2  0  0  0  0
 42 31  2  0  0  0  0
 35 43  1  6  0  0  0
 44 22  1  0  0  0  0
 44 31  1  0  0  0  0
 27 45  1  1  0  0  0
 28 46  1  6  0  0  0
 29 47  1  6  0  0  0
 32 48  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12832

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1

> <INCHI_KEY>
HFVNWDWLWUCIHC-GUPDPFMOSA-N

> <FORMULA>
C35H45Cl2NO6

> <MOLECULAR_WEIGHT>
646.65

> <EXACT_MASS>
645.2623936

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.68301825722918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.874616031000002

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.77527922376445

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.610182954084017

> <JCHEM_PKA_STRONGEST_BASIC>
1.7225653744169085

> <JCHEM_POLAR_SURFACE_AREA>
104.14000000000001

> <JCHEM_REFRACTIVITY>
174.6839

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednimustine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12832

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Prednimustine

> <SYNONYMS>
Prednimustine

$$$$