57363
  -OEChem-10051719323D

 63 66  0     1  0  0  0  0  0999 V2000
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    7.1021   -1.2194   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    0.2925   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.6786   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.4272   -0.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3188    0.4372    0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1287    1.2039    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5886   -0.2497   -0.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0488   -0.5338    0.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5776    0.9648   -0.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8892   -0.9799   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.3035    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    2.7851   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    2.2629   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    2.5004   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    0.5671   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    1.9794    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    0.5120    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.5676    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -1.8618   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    0.4946   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -2.0551   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003   -0.9685   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -1.3516   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.6120   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -1.7370    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241   -0.4109   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.2687   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.3085    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.3046   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5277   -1.4030    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -2.2896   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8285    3.2560   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    2.3042   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    2.9837    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    2.9321   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    0.5165   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.7133   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    2.1201    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.2399    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.3212    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    1.4883    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -1.4218    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.6640    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    0.3349    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -2.7088   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    1.0700    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -3.0234   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01216

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

> <INCHI_KEY>
DBEPLOCGEIEOCV-WSBQPABSSA-N

> <FORMULA>
C23H36N2O2

> <MOLECULAR_WEIGHT>
372.5441

> <EXACT_MASS>
372.277678406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5990734812818332e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96406592965039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-1H,2H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinoline-7-carboxamide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.073512022666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.909772548516713

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.525358357103856

> <JCHEM_PKA_STRONGEST_BASIC>
0.32840724851393277

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
108.196

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$