Mrv1652310211601282D          

 35 40  0  0  1  0            999 V2000
    9.6804    4.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9555    4.5175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2519    4.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    4.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5058    3.7295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7149    3.4948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2473    4.1745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7493    4.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704    3.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    3.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6391    3.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2843    2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    3.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1718    3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    4.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0591    4.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    4.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1715    4.2537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6735    4.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    4.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    4.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    5.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    4.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    3.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    3.2485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    2.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    3.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095    3.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343    3.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  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  1  0  0  0
  4  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 11 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  1  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
  6 33  1  1  0  0  0
  5 34  1  1  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12655

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC2=C(C)C1)NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1

> <INCHI_KEY>
HZLFFNCLTRVYJG-WWGOJCOQSA-N

> <FORMULA>
C29H48N2O3S

> <MOLECULAR_WEIGHT>
504.77

> <EXACT_MASS>
504.338564588

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.42837639076663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-2,3,3'a,4,4',4a,5,5',6,6',6a,6b,7,7',7'a,8,10,12,12a,12b-icosahydro-1H,3'H-spiro[azuleno[2,1-a]naphthalene-9,2'-furo[3,2-b]pyridine]-3-yl]methanesulfonamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.56544186070173

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57691572411342

> <JCHEM_PKA_STRONGEST_BASIC>
9.994420743780218

> <JCHEM_POLAR_SURFACE_AREA>
67.42999999999999

> <JCHEM_REFRACTIVITY>
140.77639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-1,2,3,3'a,4,4',4a,5,5',6,6',6a,6b,7,7',7'a,8,10,12,12a-icosahydro-3'H-spiro[azuleno[2,1-a]naphthalene-9,2'-furo[3,2-b]pyridine]-3-yl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12655

> <SECONDARY_ACCESSION_NUMBERS>
DB05922

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Patidegib

> <SYNONYMS>
Patidegib; Saridegib

$$$$