Mrv0541 02231218082D          

 72 75  0  0  1  0            999 V2000
    7.2659    7.5242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659   16.6984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    5.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   14.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9818    2.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9818   11.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    7.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    9.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    8.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    8.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    9.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    7.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    1.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   10.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    3.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   12.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    3.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   12.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2659    5.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5514    5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2673   12.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4108    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108   11.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3009    8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001266

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1.CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C25H34FN3O2.C4H6O6/c2*1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h2*4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1

> <INCHI_KEY>
RGSULKHNAKTFIZ-CEAXSRTFSA-N

> <FORMULA>
C54H74F2N6O10

> <MOLECULAR_WEIGHT>
1005.1964

> <EXACT_MASS>
1004.543449028

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9651313896528444

> <JCHEM_AVERAGE_POLARIZABILITY>
48.37027359945561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; bis(3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea)

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.012280543666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.062266809608262

> <JCHEM_PKA_STRONGEST_BASIC>
8.4421516654655

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
122.93280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001266

> <NAME>
Pimavanserin tartrate

> <DRUG_DRUGBANK_ID>
DB05316

> <DRUG_NAME>
Pimavanserin

> <CAS_NUMBER>
706782-28-7

> <UNII>
NA83F1SJSR

$$$$