Mrv1718001201814122D          

 72 73  0  0  0  0            999 V2000
    4.0082    0.1123    0.0000 Lu  0  1  0  0  0  0  0  0  0  0  0  0
    3.7757   -5.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -5.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -4.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -3.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -0.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -0.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -0.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139   -0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1032    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8185    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5290    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    1.7343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    0.0232    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.9667   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -1.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    3.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    4.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    5.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709    5.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    2.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    5.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    4.4466    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6875    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    5.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    4.4466    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50  8  2  0  0  0  0
 47 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 51  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 45 54  2  0  0  0  0
 57 43  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 57  2  0  0  0  0
 62 63  1  0  0  0  0
 41 62  1  0  0  0  0
 38 11  1  0  0  0  0
  7 64  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
 66 65  1  0  0  0  0
 66 67  2  0  0  0  0
 68 66  1  0  0  0  0
  8  7  1  0  0  0  0
 70 69  1  0  0  0  0
 70 71  2  0  0  0  0
 72 70  1  0  0  0  0
M  CHG  4   1   3  46  -1  68  -1  72  -1
M  END
> <DATABASE_ID>
DB05296

> <DATABASE_NAME>
drugbank

> <SMILES>
[Lu+3].CC([O-])=O.CC([O-])=O.CCC1=C2[N-]C(\C=C3/N=C(/C=N/C4=CC(OCCOCCOCCOC)=C(OCCOCCOCCOC)C=C4\N=C\C4=N\C(=C/2)\C(CCCO)=C4C)C(C)=C3CCCO)=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C48H66N5O10.2C2H4O2.Lu/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;

> <INCHI_KEY>
ZCISRIHHEXSWIR-WRIGXHCHSA-L

> <FORMULA>
C52H72LuN5O14

> <MOLECULAR_WEIGHT>
1166.136

> <EXACT_MASS>
1165.44836

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
106.07554504826555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lutetium(3+) 4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^{3,6}.1^{8,11}.0^{14,19}]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide diacetate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.764884776000001

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.162594253448425

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.62224489146175

> <JCHEM_PKA_STRONGEST_BASIC>
2.4476328218263896

> <JCHEM_POLAR_SURFACE_AREA>
178.75000000000003

> <JCHEM_REFRACTIVITY>
243.07970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lutetium(3+) 4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^{3,6}.1^{8,11}.0^{14,19}]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide diacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05296

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Motexafin lutetium

> <SYNONYMS>
Lutetium texaphyrin anhydrous; Motexafin lutetium anhydrous

> <SALTS>
Motexafin lutetium hydrate

$$$$