496630
  -OEChem-02212314073D

 43 46  0     1  0  0  0  0  0999 V2000
    0.2747    1.1350   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    1.8811    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    1.1179    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.6717    0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.0144   -0.2579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6641   -0.6244   -0.2781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8197   -1.0328   -0.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1973    0.6895    1.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -1.9476    0.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9784    2.0906   -0.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7454    0.3915    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -2.3718   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.4366   -0.6760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7160   -2.9397   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    1.7824   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    0.1084    0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1364   -2.5856    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    3.4993   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -1.4144   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.8523   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.2276   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.1009    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.7510    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.0618   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.4563    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -3.1166   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -2.2562    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    0.4121   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -3.8680    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -3.2105   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    2.5185    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    1.8000   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -0.6801    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -3.5620    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -2.7332   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -1.9662    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    3.6705   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    4.2459   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    3.6675   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.2122   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -0.8966   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -1.8717   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.6610    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
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  3 16  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00827

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12OC3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@@H](C)C(O)O1)[C@@]24O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14?,15-/m1/s1

> <INCHI_KEY>
JQGOBHOUYKYFPD-YONALABKSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.670071359814665e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.427354495801044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.0^{4,13}.0^{8,13}]pentadecan-10-ol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.654095920333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.115195908575728

> <JCHEM_PKA_STRONGEST_BASIC>
-4.019106698692424

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
68.828

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$