Mrv0541 02231218112D          

 72 73  0  0  0  0            999 V2000
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M  CHG  4   1   3  12  -1  13  -1  16  -1
M  END
> <DATABASE_ID>
DB05428

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].CC([O-])=O.CC([O-])=O.CCC1=C(CC)/C2=C/C3=N/C(=C\N=C4/C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=C/C/4=N\C=C4/N=C(/C=C\1\[N-]\2)C(CCCO)=C4C)/C(C)=C3CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C48H66N5O10.2C2H4O2.Gd/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>
VAZLWPAHMORDGR-WRIGXHCHSA-L

> <FORMULA>
C52H72GdN5O14

> <MOLECULAR_WEIGHT>
1148.4

> <EXACT_MASS>
1148.43167757

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.5034935401128405e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
103.73463602960635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(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(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-27-ide diacetate

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.764884776000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.162594253448425

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.62224489146175

> <JCHEM_PKA_STRONGEST_BASIC>
2.447632821826391

> <JCHEM_POLAR_SURFACE_AREA>
178.75

> <JCHEM_REFRACTIVITY>
243.0796999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05428

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Motexafin gadolinium

> <SYNONYMS>
Gadolinium texaphyrin; Motexafin gadolinium

> <INTERNATIONAL_BRANDS>
Xcytrin

$$$$