Mrv1652310211600472D          

 38 42  0  0  1  0            999 V2000
    4.7788    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    0.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9018    0.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -0.6344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7806   -0.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5689    0.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6140    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    1.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -0.1275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -1.6074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.1397    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -2.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -1.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -1.9790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1478   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955   -2.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193   -3.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3953   -3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -4.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  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
 16 18  1  0  0  0  0
  7 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
  6 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  6  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12541

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C[C@@H]1N[C@H]([C@H](C2=C(F)C(Cl)=CC=C2)[C@]11C(=O)NC2=C1C=CC(Cl)=C2)C(=O)N[C@H]1CC[C@H](O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1

> <INCHI_KEY>
IDKAKZRYYDCJDU-HBMMIIHUSA-N

> <FORMULA>
C29H34Cl2FN3O3

> <MOLECULAR_WEIGHT>
562.51

> <EXACT_MASS>
561.1961255

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.283017123072284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.081970766333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.499567477944463

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.881939247224892

> <JCHEM_PKA_STRONGEST_BASIC>
8.98634347021369

> <JCHEM_POLAR_SURFACE_AREA>
90.46000000000001

> <JCHEM_REFRACTIVITY>
147.3282

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-spiro[indole-3,3'-pyrrolidine]-5'-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12541

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SAR-405838

$$$$