Mrv1909 05201914382D          

 37 40  0  0  1  0            999 V2000
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  -10.3800    2.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7925    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2405    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4954    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3024    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8544    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5995    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1515    2.0616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7723   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7723   -2.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4868   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4855    0.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14957

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@@H]([C@@H](C1=CNC2=C1C=C(C)C=C2F)C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)/t23-,28+/m1/s1

> <INCHI_KEY>
FYRJJCYFYLLOSC-LXFBAYGMSA-N

> <FORMULA>
C30H30ClFN2O3

> <MOLECULAR_WEIGHT>
521.03

> <EXACT_MASS>
520.1928987

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.92189029155967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]phenyl}formamido)propanoic acid

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
7.254830403

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.900705162686016

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9765220835897765

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7954189064425228

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
144.69840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-05 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>
DB14957

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-3577

$$$$