Mrv1909 12152018052D          

 43 48  0  0  1  0            999 V2000
    9.4383    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    0.3696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3187   -0.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5025   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    0.1282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1738    0.0075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    1.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    1.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8806    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    2.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    1.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    0.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    1.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1096    1.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    1.0877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1086    2.7200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454    2.0245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   -0.1562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1600   -1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761   -1.4490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116   -1.9318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  3 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16098

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=C4C=CC=N2)C(=O)N1CC(F)(F)F)C1=C(F)C(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1

> <INCHI_KEY>
QIVUCLWGARAQIO-OLIXTKCUSA-N

> <FORMULA>
C29H23F6N5O3

> <MOLECULAR_WEIGHT>
603.525

> <EXACT_MASS>
603.170508599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006434168522898852

> <JCHEM_AVERAGE_POLARIZABILITY>
53.44837946040489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.4965956743333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.797010665947466

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742139142071903

> <JCHEM_PKA_STRONGEST_BASIC>
3.8258602347249377

> <JCHEM_POLAR_SURFACE_AREA>
104.29

> <JCHEM_REFRACTIVITY>
141.61659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16098

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Atogepant

> <SYNONYMS>
Atogepant

> <PRODUCTS>
Aquipta; Qulipta

> <INTERNATIONAL_BRANDS>
Qulipta

$$$$