Mrv1909 12142013592D          

 55 56  0  0  0  0            999 V2000
   -3.4630   -2.0641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0028   -1.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5838   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    0.9143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    1.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3993    2.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5185    2.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    2.1075    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9606    3.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -0.9477    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0127   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -0.9263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -2.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -1.7655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.6223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    0.9317    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3595    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    1.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -2.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -3.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.0762    0.0000 Pd  0  2  0  0  0  0  0  0  0  0  0  0
    5.3163    0.5607    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.8181    2.0996    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 36 44  2  0  0  0  0
 35 27  1  0  0  0  0
 45  8  1  0  0  0  0
  5 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
  2 50  1  1  0  0  0
  1 51  1  6  0  0  0
 51 52  1  0  0  0  0
M  CHG  7  19  -1  28  -1  43  -1  45  -1  53   2  54   1  55   1
M  END
> <DATABASE_ID>
DBSALT003133

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[K+].[Pd++].CC[C@@H]1[C@@H](C)\C2=C\C3=C(C(C)=O)C(C)=C([N-]3)\C=C3/N=C([C@@H](CCC([O-])=O)[C@@H]3C)/C(/CC(=O)OC)=C3\[N-]\C(=C/C1=N2)C(C)=C3C(=O)NCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H45N5O9S.2K.Pd/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;;;/h14-18,22-23H,8-13H2,1-7H3,(H5,38,39,40,41,42,43,44,45,47,48,49,50);;;/q;2*+1;+2/p-4/t17-,18+,22-,23+;;;/m1.../s1

> <INCHI_KEY>
AOSMIFSJINLACN-NAEAMVODSA-J

> <FORMULA>
C37H41K2N5O9PdS

> <MOLECULAR_WEIGHT>
916.44

> <EXACT_MASS>
915.093392

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9019278638701365

> <JCHEM_AVERAGE_POLARIZABILITY>
78.00021484615634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
palladium(2+) dipotassium (4S,5S,14R,15R)-10-acetyl-4-(2-carboxylatoethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfonatoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
-0.2694747999840856

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.652219293411576

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1544485901458597

> <JCHEM_PKA_STRONGEST_BASIC>
6.03206853841102

> <JCHEM_POLAR_SURFACE_AREA>
221.35999999999996

> <JCHEM_REFRACTIVITY>
203.20790000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003133

> <NAME>
Padeliporfin potassium

> <DRUG_DRUGBANK_ID>
DB15575

> <DRUG_NAME>
Padeliporfin

> <CAS_NUMBER>
698393-30-5

> <UNII>
JQ72VD4XUL

$$$$