24963749
  -OEChem-10051722483D

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    1.2203   -0.4752   -1.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1614   -2.7026    0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    3.3816    1.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.7129   -1.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2125    0.4168   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.6083   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.3776   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    2.6076   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.4758   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.1530   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -1.8411   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    2.3248    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.3455   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    1.8315    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -2.8487   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076    0.5187    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    1.2061   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -3.8523   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.6872    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    0.7171    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -4.7651    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -3.6084    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -4.6477    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -0.7720    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038    1.2260    2.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    2.2272   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    0.4349   -3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.5061   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    3.1471    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    3.3230   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -2.0182   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -1.9419   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    1.3440    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    3.3487    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -1.3633   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    0.1435    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -3.9376   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788    1.2699    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -5.5663    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -3.4728    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -5.3477    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -1.3527    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9097    0.7297    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC(=O)N[C@@H]1CC2=C(C1)C1=CC(=CC=C1N2CC1=CC=CC=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1

> <INCHI_KEY>
IHIWYQYVBNODSV-KRWDZBQOSA-N

> <FORMULA>
C22H22N4O2

> <MOLECULAR_WEIGHT>
374.444

> <EXACT_MASS>
374.174275964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77322125233143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-[(2S)-7-cyano-4-[(pyridin-2-yl)methyl]-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]carbamate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.1569582370000004

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.239476466162703

> <JCHEM_PKA_STRONGEST_BASIC>
4.987106140665009

> <JCHEM_POLAR_SURFACE_AREA>
79.94

> <JCHEM_REFRACTIVITY>
106.12720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-1H,2H,3H-cyclopenta[b]indol-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$