Mrv1909 03072215172D          

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   -2.8337   -1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03435

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CCCN1CCOC1=CC=C2NC3=NC=CC(=N3)C3=CC(COC\C=C\COCC1=C2)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N4O4/c33-27-7-4-12-32(27)13-16-36-26-9-8-24-18-23(26)20-35-15-2-1-14-34-19-21-5-3-6-22(17-21)25-10-11-29-28(30-24)31-25/h1-3,5-6,8-11,17-18H,4,7,12-16,19-20H2,(H,29,30,31)/b2-1+

> <INCHI_KEY>
HWPAUBMGDYJWHS-OWOJBTEDSA-N

> <FORMULA>
C28H30N4O4

> <MOLECULAR_WEIGHT>
486.572

> <EXACT_MASS>
486.226705462

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.026217691890886

> <JCHEM_AVERAGE_POLARIZABILITY>
52.531717631560134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-11-yloxy]ethyl}pyrrolidin-2-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.623637702000001

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.096319075841047

> <JCHEM_PKA_STRONGEST_BASIC>
2.2027652160157287

> <JCHEM_POLAR_SURFACE_AREA>
85.81

> <JCHEM_REFRACTIVITY>
139.05130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-11-yloxy]ethyl}pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03435

> <NAME>
Pacritinib M1 metabolite

> <UNII>
9J4QL2SP4U

$$$$