Mrv1909 01202020332D          

 46 48  0  0  0  0            999 V2000
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   -2.8583    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    3.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.9721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1418    0.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.9217    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8534   -1.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    3.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    2.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    0.3003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -2.3306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -2.6315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.2034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -3.4471    0.0000 Na  0  3  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  CHG  2  28  -1  46   1
M  END
> <DATABASE_ID>
DBSALT002117

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].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.Na/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);/q;+1/p-1/t25-;/m0./s1

> <INCHI_KEY>
DQYGXRQUFSRDCH-UQIIZPHYSA-M

> <FORMULA>
C32H29F5N3NaO5

> <MOLECULAR_WEIGHT>
653.582

> <EXACT_MASS>
653.19250614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008355721200046129

> <JCHEM_AVERAGE_POLARIZABILITY>
58.96839207517312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 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}butanoate

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
3.142224604124212

> <ALOGPS_LOGS>
-5.50

> <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>
102.00999999999999

> <JCHEM_REFRACTIVITY>
166.89949999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002117

> <NAME>
Elagolix sodium

> <DRUG_DRUGBANK_ID>
DB11979

> <DRUG_NAME>
Elagolix

> <CAS_NUMBER>
832720-36-2

> <UNII>
5948VUI423

$$$$