Mrv1909 05011916322D          

 37 36  0  0  0  0            999 V2000
   -4.2190    1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    3.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    4.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    3.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.9768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    3.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    4.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.4383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6772   -3.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -2.2794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8054    1.7280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -4.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -4.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -0.5511    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  4  0  0  0
 27 22  2  0  0  0  0
 28 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
 33 23  1  0  0  0  0
M  CHG  3  31  -1  33  -1  37   2
M  END
> <DATABASE_ID>
DB08858

> <DATABASE_NAME>
drugbank

> <SMILES>
N.N.Cl.[Pt++].CC(CCC([O-])=NCC([O-])=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO6.ClH.2H3N.Pt/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);1H;2*1H3;/q;;;;+2/p-2

> <INCHI_KEY>
RUGJYCHQQOPHCW-UHFFFAOYSA-L

> <FORMULA>
C26H48ClN3O6Pt

> <MOLECULAR_WEIGHT>
729.22

> <EXACT_MASS>
728.287956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
52.46545010480328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
platinum(2+) 2-[(1-oxido-4-{4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentylidene)amino]acetate diamine hydrochloride

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.1968153439999982

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.8761611812742345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.834688166384448

> <JCHEM_PKA_STRONGEST_BASIC>
1.8257637871940706

> <JCHEM_POLAR_SURFACE_AREA>
136.24

> <JCHEM_REFRACTIVITY>
145.50189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08858

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
cis-Diamminechlorocholylglycinateplatinum(II)

$$$$