Mrv1909 01172018312D          

 38 39  0  0  0  0            999 V2000
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    6.0967   -0.4017    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2717   -0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491   -4.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491   -3.7763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491   -2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -2.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9233   -1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6378   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -3.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5055   -2.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9343   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 37 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001987

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.OP(O)(O)=O.CC1(C)CNC2=CC(NC(=O)C3=C(NCC4=CC=NC=C4)N=CC=C3)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N5O.2H3O4P/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15;2*1-5(2,3)4/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28);2*(H3,1,2,3,4)

> <INCHI_KEY>
ONDPWWDPQDCQNJ-UHFFFAOYSA-N

> <FORMULA>
C22H29N5O9P2

> <MOLECULAR_WEIGHT>
569.448

> <EXACT_MASS>
569.14405153

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03192086497347186

> <JCHEM_AVERAGE_POLARIZABILITY>
40.660772280899565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide; bis(phosphoric acid)

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.3271348523333337

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.60129680367858

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555175131717858

> <JCHEM_PKA_STRONGEST_BASIC>
5.425247188140435

> <JCHEM_POLAR_SURFACE_AREA>
78.94

> <JCHEM_REFRACTIVITY>
114.77069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001987

> <NAME>
Motesanib diphosphate

> <DRUG_DRUGBANK_ID>
DB05575

> <DRUG_NAME>
Motesanib

> <CAS_NUMBER>
857876-30-3

> <UNII>
T6Q3060U91

$$$$