6918140
  -OEChem-10051719133D

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    3.1216    2.3183   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119   -4.4161   -0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -2.8749    1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    2.0601    1.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4901    0.9291    2.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7284    1.3603    1.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7871    0.1409    2.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9569    2.2525    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2572    1.5599    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    0.1596   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    1.1600   -0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8997    2.2070   -1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.5171   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.3734   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    1.3946   -2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.8058   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -1.4369   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -2.1611   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.7780   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -3.1499    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095   -3.3924   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0887    0.4149    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8202    3.1630    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    2.5841    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    2.2837    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    0.7164    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -1.6206    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.4584   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    3.0064   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    0.3529   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    1.2259   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -0.2380   -3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00374

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
PAJMKGZZBBTTOY-ZFORQUDYSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.5131

> <EXACT_MASS>
390.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994243252168767

> <JCHEM_AVERAGE_POLARIZABILITY>
45.752223532128916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.004209447

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.931130677640278

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7604360397133454

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2797448535177371

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
108.00159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$