135564980
  -OEChem-02082014593D

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    5.9631   -0.0562    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.9680    0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    1.4666   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    1.8683   -0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.6747   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    1.3956    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.9375    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.4528    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.3994    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.7543    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    0.9956   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.0553    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    0.4331   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    1.7044   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -1.1544    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -2.1616    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    2.2317    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    2.1342   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -2.3514    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.6298   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -1.8409    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -0.3583   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -2.3807    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    0.3684   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.9777   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -0.0392   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    2.7868   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -2.2373    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -2.5296   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -2.7987    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561    1.5182   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    3.0623   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    3.1646    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.6857    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145    2.3925   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603    2.4919    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    2.4453   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -3.4270    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.8807    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438   -2.2227    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   -2.2643   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -2.5034    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -2.9064    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.8841   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -2.4743   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -4.0403   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403    2.4873   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -0.3799    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    0.7847   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803   -0.8597   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07266

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)C(C)(C)C2=CC3=C(C=C12)C1=C(N3)C2=NNC(C)=C2CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)

> <INCHI_KEY>
AOMMPEGZDRAGRC-UHFFFAOYSA-N

> <FORMULA>
C21H24N4O

> <MOLECULAR_WEIGHT>
348.4415

> <EXACT_MASS>
348.19501141

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00023540820387565198

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9115581468933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2(10),3,8,13(17),15-hexaen-6-one

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.4211540950000003

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.276083243621077

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.98188645758778

> <JCHEM_PKA_STRONGEST_BASIC>
3.3719440578067106

> <JCHEM_POLAR_SURFACE_AREA>
64.78

> <JCHEM_REFRACTIVITY>
103.66270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$