17754203
  -OEChem-10051719573D

 55 58  0     1  0  0  0  0  0999 V2000
    2.0081   -0.3639    0.0752 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2848    1.5246    0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -0.8475    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -2.3902   -1.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816    0.6288    1.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -0.0944   -0.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1329   -0.4877    0.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3579   -0.1674   -0.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8421    0.0095   -1.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3971   -0.2076   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    1.3118   -0.2635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0525   -0.3431   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.8181    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.1473    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589   -1.6793    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.3721    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    1.3399   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -0.4781    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312   -1.1841   -0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2555    1.4492   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.9215    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    0.3566    0.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6639   -0.7640   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.2257    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2553    0.5024   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -1.2455   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -1.9998    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -2.6500    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.9915   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.1577    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -2.5141    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -1.7179    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.6221    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.3500    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    2.0350    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    1.6459   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086   -1.2117   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -0.7575    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -1.4099    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    2.4939   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    0.8800   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.9076   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    1.6172    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCN(C[C@@]3([H])CC[C@]4([H])N[C@@]([H])(N)N[C@@]([H])(N)[C@]4([H])C3)[C@@]1([H])CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1

> <INCHI_KEY>
HDQIGGQUKAQTGU-SZTTVXCBSA-N

> <FORMULA>
C17H33N5

> <MOLECULAR_WEIGHT>
307.4774

> <EXACT_MASS>
307.273596081

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7892024339074957

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58131107954214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,4aR,6S,8aS)-6-{[(3aR,7aS)-octahydro-1H-indol-1-yl]methyl}-decahydroquinazoline-2,4-diamine

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
1.6080931776666665

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.116684833983124

> <JCHEM_POLAR_SURFACE_AREA>
79.33999999999999

> <JCHEM_REFRACTIVITY>
89.02279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$