Mrv1652310211600202D          

 41 47  0  0  1  0            999 V2000
    2.1731    7.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    7.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    8.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    8.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    8.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    7.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    9.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    9.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    8.6404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7424    8.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    8.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    8.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    7.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    7.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    7.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    5.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    5.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    4.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    4.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    3.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1194    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    4.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569    3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5944    4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5944    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    1.9327    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    4.7905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  6  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 24 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12424

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(=CC(F)=C1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)NC1=CC=C2C[C@]3(CC2=C1)C(=O)NC1=C3C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1

> <INCHI_KEY>
AZAANWYREOQRFB-SETSBSEESA-N

> <FORMULA>
C31H29F2N5O3

> <MOLECULAR_WEIGHT>
557.602

> <EXACT_MASS>
557.22384614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.10728680487131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridine]-6-yl]acetamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
4.076857206333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.421613148809154

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.737793088606415

> <JCHEM_PKA_STRONGEST_BASIC>
6.6828891610261145

> <JCHEM_POLAR_SURFACE_AREA>
103.43

> <JCHEM_REFRACTIVITY>
150.04809999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxo-1,3-dihydro-1'H-spiro[indene-2,3'-pyrrolo[2,3-b]pyridine]-6-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12424

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-3207

$$$$