5359272
  -OEChem-10051719243D

 42 45  0     1  0  0  0  0  0999 V2000
    4.3672   -0.1433   -0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.7868   -0.2222 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5658   -0.6130   -0.7071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6570   -0.5757    0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8274    0.8793    0.8699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0631    0.2853   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.0796   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -1.5655    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.0198   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    1.3933    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    1.7124   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -3.0735   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -2.9903    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.9359    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -0.3524   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    1.6130   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    1.4843    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.2051   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.1180    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.9062   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.9190    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.1639   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    0.3380   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -2.1878   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.3726   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -1.5373    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -1.2957    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.0426    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    2.4904    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    2.2723   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.2493   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -2.8887    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -4.0906   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -3.3436    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -3.6591    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -1.0467   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946    2.3940   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    1.7228    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900    0.6426   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.2084    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    1.5549    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.7867   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
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  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
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 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00854

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1

> <INCHI_KEY>
JAQUASYNZVUNQP-USXIJHARSA-N

> <FORMULA>
C17H23NO

> <MOLECULAR_WEIGHT>
257.3706

> <EXACT_MASS>
257.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972487035656031

> <JCHEM_AVERAGE_POLARIZABILITY>
29.84221446610293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.903043791334286

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461597359118004

> <JCHEM_PKA_STRONGEST_BASIC>
9.65585507934564

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.08090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$