Mrv1909 05201914362D          

 37 41  0  0  1  0            999 V2000
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    7.0978    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -2.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -4.7782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -5.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965   -4.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -4.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3057    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    2.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    2.6161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2219    1.8525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8517    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    2.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0469    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    3.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    2.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
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  2 16  1  0  0  0  0
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 29 30  1  1  0  0  0
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 36 37  2  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14937

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(OCCCS(C)(=O)=O)=CC(C)=C1C1=CC(COC2=CC3=C(C=N2)[C@H]2[C@@H](C3)[C@@H]2C(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1

> <INCHI_KEY>
CODQKEMYZZKQAE-QPVYNBJUSA-N

> <FORMULA>
C29H31NO6S

> <MOLECULAR_WEIGHT>
521.63

> <EXACT_MASS>
521.187208896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.838176047500134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-8-{[4'-(3-methanesulfonylpropoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methoxy}-9-azatricyclo[4.4.0.0^{2,4}]deca-1(6),7,9-triene-3-carboxylic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.7717504438276017

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.666245340609839

> <JCHEM_PKA_STRONGEST_BASIC>
2.4360211204446935

> <JCHEM_POLAR_SURFACE_AREA>
102.79000000000002

> <JCHEM_REFRACTIVITY>
142.13369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-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>
DB14937

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-8666

$$$$