17753820
  -OEChem-10051719563D

 57 57  0     1  0  0  0  0  0999 V2000
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   -6.3691   -0.2187   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -1.8776   -1.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -0.6180    2.5376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    2.0814   -0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1294    1.4369    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    1.7795   -0.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6317    1.5984    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    1.1580   -0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0650    0.1489    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -0.3443    1.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4172    3.6128   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.3847   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -0.3791   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -1.5766    0.5671 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8036   -0.9449   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -2.8093    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   -1.2692   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    3.0152    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -1.2501   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -1.1613    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204   -1.7718   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -1.6829    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -1.9882    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    1.7956   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.3485    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.7252    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    2.8671   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    1.7177    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    2.2406    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    1.4786   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    0.0787   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -0.5277    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    0.4750    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    4.0523   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    4.0105   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    3.9614    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.3503   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    1.4967   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    2.0278   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.7328    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -0.8127   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638   -1.8416    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189   -0.9010    3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    0.2341    2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -3.1160    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484   -3.6602    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.6339   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    3.2732    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    3.7138    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    3.1368    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -1.0835   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3857   -2.3941    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(CC[C@]([H])(N)[C@]([H])(C)C(O)=O)C[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
SWTFXINHZPXNOX-DZBHQSCQSA-N

> <FORMULA>
C20H33NO3

> <MOLECULAR_WEIGHT>
335.4809

> <EXACT_MASS>
335.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017174484040969108

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68162965295827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.018141333912857

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.104902883627586

> <JCHEM_PKA_STRONGEST_BASIC>
10.59137143026552

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
97.36200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$