52934180
  -OEChem-10051722403D

 57 61  0     0  0  0  0  0  0999 V2000
    3.8850   -0.3842    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -3.3406   -0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -2.0787    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    1.1785   -0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    1.6584   -1.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    1.7690   -1.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8821    2.0733    0.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -1.5007   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -2.8048   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.3915   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.0922   -1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.7501    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -3.1863    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -0.8188    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.0526   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.5953    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.1490   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.9022   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -2.2888    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.7737    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -1.1636    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    2.2738    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.8973    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.2970   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.9771    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145    0.7551   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.0864    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    0.9669    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358    2.5293   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438    3.7093   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -2.6719   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -3.6373   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.5261    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.1281   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -1.9691   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.7395   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -1.9508    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -2.6326    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -3.4438    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -4.0737   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.0146    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -0.9769    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    1.0825   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.9858    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    2.6107    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817    1.4786    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    3.1193   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.5326    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    3.3096    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147    3.7135    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.4315   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.6615    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    0.2230    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    1.9244   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1409    4.1867   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BDXXSFOJPYSYOC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)N1N=CC2=C1C(=O)CC1(CCN(CC1)C(=O)C1=CC=C3N=C(C)NC3=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)

> <INCHI_KEY>
BDXXSFOJPYSYOC-UHFFFAOYSA-N

> <FORMULA>
C23H27N5O2

> <MOLECULAR_WEIGHT>
405.502

> <EXACT_MASS>
405.216475129

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.265953662115585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)-1-(propan-2-yl)-1,4,6,7-tetrahydrospiro[indazole-5,4'-piperidine]-7-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.7229304346666678

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.895687646306943

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.358728712157523

> <JCHEM_PKA_STRONGEST_BASIC>
6.0078146840472195

> <JCHEM_POLAR_SURFACE_AREA>
83.88

> <JCHEM_REFRACTIVITY>
126.1165

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-1'-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)-4,6-dihydrospiro[indazole-5,4'-piperidine]-7-one

> <JCHEM_VEBER_RULE>
0

$$$$