9046
  -OEChem-10051720373D

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    3.1330   -0.7626   -0.1331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6187   -0.9164    0.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2201    0.2614    0.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9209    0.3683   -0.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0335    1.7197    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4945    1.6427    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -1.2718    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -2.1318   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    0.3609    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0064    1.0806   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.4867    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010   -0.5615    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047    1.4639    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3741    2.5968    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1412    1.7082    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    2.5398   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -1.5504    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.6576   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -3.0461   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -1.9976   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.3275    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.5194    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    1.2417    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -2.7372    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9379    0.6320    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

> <INCHI_KEY>
PWZUUYSISTUNDW-VAFBSOEGSA-N

> <FORMULA>
C25H32O2

> <MOLECULAR_WEIGHT>
364.5204

> <EXACT_MASS>
364.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1447878386793246e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0411143832458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9bS,11aS)-7-(cyclopentyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.397949010666668

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594918895355708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634995932141445

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
108.27000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$