Mrv1652310201623062D          

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    3.3402   -3.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11965

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1OCCCOC1=CC3=C(C=C1OC)C(=O)N1CC(=C)C[C@H]1C=N3)N=C[C@@H]1CC(=C)CN1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1

> <INCHI_KEY>
RWZVMMQNDHPRQD-SFTDATJTSA-N

> <FORMULA>
C31H32N4O6

> <MOLECULAR_WEIGHT>
556.619

> <EXACT_MASS>
556.232184766

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.87300411317911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S)-13-methoxy-12-(3-{[(7S)-13-methoxy-5-methylidene-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),8,11,13-tetraen-12-yl]oxy}propoxy)-5-methylidene-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),8,11,13-tetraen-2-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.2420548316666666

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.398165244734072

> <JCHEM_POLAR_SURFACE_AREA>
102.25999999999999

> <JCHEM_REFRACTIVITY>
157.21919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-13-methoxy-12-(3-{[(7S)-13-methoxy-5-methylidene-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),8,11,13-tetraen-12-yl]oxy}propoxy)-5-methylidene-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),8,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11965

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SJG-136

$$$$