5284595
  -OEChem-05071818423D

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    2.6653   -0.5327   -0.0611 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1544   -0.7689    0.5867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5014   -1.5593   -0.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6446   -0.6603   -1.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4992   -1.2916    1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8883   -0.5076    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    0.5254    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.6995   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    0.1323    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.2685   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -2.3037    0.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5149   -2.0099   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    0.8562    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -2.3300   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    0.0537   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    2.4615   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    2.0324    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.8485   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -0.0600    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    0.9877    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -2.4797   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -1.2064   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0148    1.2027    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    0.0644    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7912    1.1021   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9497    1.6845    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4007    2.0050    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1

> <INCHI_KEY>
UIQMVEYFGZJHCZ-SSTWWWIQSA-N

> <FORMULA>
C19H21NO3

> <MOLECULAR_WEIGHT>
311.381

> <EXACT_MASS>
311.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29892781864536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.675260432701913

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783094950352542

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.204004409255173

> <JCHEM_PKA_STRONGEST_BASIC>
8.805023536658458

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
89.28510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$