Mrv1909 02212019212D          

 45 48  0  0  0  0            999 V2000
   -2.8575    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.5643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.3851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1418    0.5601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -2.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.1074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -2.7384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -3.0393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.6112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 17 22  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
  6  1  1  0  0  0  0
 24 25  1  0  0  0  0
  1  2  2  0  0  0  0
 25 26  1  0  0  0  0
  4  7  1  0  0  0  0
 26 27  1  0  0  0  0
  7 15  1  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
 27 29  2  0  0  0  0
 12 13  1  0  0  0  0
 22 30  1  1  0  0  0
 13 14  1  0  0  0  0
 30 31  2  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  2  0  0  0  0
 32 33  2  0  0  0  0
 15 16  2  0  0  0  0
 33 34  1  0  0  0  0
  3  8  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 14 17  1  0  0  0  0
 21 36  2  0  0  0  0
 36 37  1  0  0  0  0
 13 18  2  0  0  0  0
 37 38  2  0  0  0  0
  2  9  1  0  0  0  0
 38 39  1  0  0  0  0
 12 19  1  0  0  0  0
 39 40  2  0  0  0  0
 40 21  1  0  0  0  0
  4  5  1  0  0  0  0
 40 41  1  0  0  0  0
 11 20  1  0  0  0  0
 36 42  1  0  0  0  0
  9 10  1  0  0  0  0
 42 43  1  0  0  0  0
 19 21  1  0  0  0  0
 42 44  1  0  0  0  0
  7 11  2  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11979

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1F)C1=C(C)N(CC2=C(C=CC=C2F)C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1

> <INCHI_KEY>
HEAUOKZIVMZVQL-VWLOTQADSA-N

> <FORMULA>
C32H30F5N3O5

> <MOLECULAR_WEIGHT>
631.6

> <EXACT_MASS>
631.210561893

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008355721200046129

> <JCHEM_AVERAGE_POLARIZABILITY>
59.44240615432998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-phenylethyl]amino}butanoic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.142224604124212

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.864062164342705

> <JCHEM_PKA_STRONGEST_BASIC>
9.03630162121006

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
156.06239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7E)-deca-5,7,9-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11979

> <SECONDARY_ACCESSION_NUMBERS>
DB05694

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Elagolix

> <SYNONYMS>
Elagolix

> <PRODUCTS>
Oriahnn; Orilissa

> <SALTS>
Elagolix sodium

$$$$