Mrv1909 05201914442D          

 37 41  0  0  1  0            999 V2000
   10.3700    5.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3357    5.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2672    3.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9639    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6949    3.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7291    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3916    2.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5362    3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432    1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089    1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5279    0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085    3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8395    3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15046

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#C[C@@H](CC(O)=O)C1=CC=C(OCC2=CC=C(CN3CCC4(CC3)C=CC3=C4C=CC=C3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1

> <INCHI_KEY>
FHRWHNJJQGSCQC-LJAQVGFWSA-N

> <FORMULA>
C33H33NO3

> <MOLECULAR_WEIGHT>
491.631

> <EXACT_MASS>
491.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.327254920915784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-(4-{[4-({spiro[indene-1,4'-piperidin]-1'-yl}methyl)phenyl]methoxy}phenyl)hex-4-ynoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
3.934081067220713

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.801969012304893

> <JCHEM_PKA_STRONGEST_BASIC>
9.269016409363207

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
150.31339999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15046

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2881835

$$$$