Mrv1909 05122115252D          

 15 13  0  0  0  0            999 V2000
   -2.9025    0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    0.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0774    0.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6738   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    0.9395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.0135    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    1.9139   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.7085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1304    0.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4420    0.5411    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9025    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 10 15  2  0  0  0  0
M  CHG  3   9   2  11  -1  13  -1
M  END
> <DATABASE_ID>
DB13049

> <DATABASE_NAME>
drugbank

> <SMILES>
[Pt++].C[C@H]([O-])C([O-])=O.NC[C@@H]1CC[C@H]1CN

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2.C3H5O3.Pt/c7-3-5-1-2-6(5)4-8;1-2(4)3(5)6;/h5-6H,1-4,7-8H2;2H,1H3,(H,5,6);/q;-1;+2/p-1/t5-,6-;2-;/m00./s1

> <INCHI_KEY>
RLXPIABKJFUYFG-DOYDWZMXSA-M

> <FORMULA>
C9H18N2O3Pt

> <MOLECULAR_WEIGHT>
397.338

> <EXACT_MASS>
397.096534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.998443701735992

> <JCHEM_AVERAGE_POLARIZABILITY>
14.032092968678556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
platinum(2+) 1-[(1R,2R)-2-(aminomethyl)cyclobutyl]methanamine (2S)-2-oxidopropanoate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.5789005139999999

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.511612417033609

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
34.5196

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colpotrophine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13049

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lobaplatin

> <SYNONYMS>
Lobaplatin

$$$$