65825
  -OEChem-10051720493D

 53 57  0     0  0  0  0  0  0999 V2000
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   -0.6459   -1.1757    0.6967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -0.1344    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.0668    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.0655   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    0.8862   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -1.4407    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    1.4595    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.3217   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -1.0770    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -1.1983   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.2654   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -1.2419   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    3.0071    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.3152    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    3.2179   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -2.3938   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    2.3568   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    3.8068   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -3.4861   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -3.5163   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.0323    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -0.1995   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    0.9981    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.8884   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -2.3534   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -1.5659    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    1.5671    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.2395    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.0956   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    1.2836   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -2.0265    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.8992    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -1.0690   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -2.1702   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    0.6091   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    0.5474   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -1.7651   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -1.6387   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    3.1746    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    3.7633    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -3.2538    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -2.1891    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    3.5159   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.4300   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    1.6280    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(C1CC1)N1CC2CN(CC3CC3)CC(C1)C21CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2

> <INCHI_KEY>
CTIRHWCPXYGDGF-UHFFFAOYSA-N

> <FORMULA>
C19H32N2

> <MOLECULAR_WEIGHT>
288.4708

> <EXACT_MASS>
288.256549034

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6888154016089447

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70322772463667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-bis(cyclopropylmethyl)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane]

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.7811932639999988

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.262824442169167

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.50610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$