9324
  -OEChem-11192018083D

 57 60  0     1  0  0  0  0  0999 V2000
    3.4845   -3.4268   -0.3239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.0378    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    0.4056   -1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    0.3725    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -1.0014    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.5169   -0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583   -0.7603   -0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5965   -0.5918   -0.8747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2321    0.5603   -0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0871   -0.0011   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0802    1.6617    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -1.8668   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    1.8662   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.6930   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1648   -1.4401   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.9368   -2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.8475   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.6577    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    1.8066    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    0.8483   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    1.0551   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -1.8710   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    1.8444    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -0.7190    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    2.2685   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.4930    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -0.5665    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.5411    3.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -0.9678    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -0.3359   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    0.2743    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    1.4570    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    2.6084   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -2.8448   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -1.9469   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.2752   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    2.6304    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -1.5105   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   -2.1755   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.1236   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.1803   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    1.8642   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -2.7752   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.6559    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    2.7938    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.0955   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.3237   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    2.0344   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    2.5550    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    2.1709   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -1.6542    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    2.3510    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3006    2.6104   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3869   -1.1429    3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.9655    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

> <INCHI_KEY>
QMBJSIBWORFWQT-DFXBJWIESA-N

> <FORMULA>
C23H29ClO4

> <MOLECULAR_WEIGHT>
404.93

> <EXACT_MASS>
404.1754371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4801948533669867e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.668160699615015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.717146130333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.829681246158163

> <JCHEM_PKA_STRONGEST_BASIC>
-5.495405265183769

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
109.08959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aceclidine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$