Mrv2304 10032321172D          

 43 50  0  0  1  0            999 V2000
    2.9306    1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8637    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -0.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093   -0.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708   -0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    0.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -0.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -0.3029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7841   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -0.8128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8823   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -3.5967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -1.7674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -0.3535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3907    0.4402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.0265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.1057    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
  4 13  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17  5  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  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
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 28 43  1  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18578

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=C4C=CC(C(O)=O)=C(C)C4=NN3[C@@]1([H])[C@H](C1=CC=CC(Cl)=C1F)[C@@]1(N2CC2CC2)C(=O)NC2=CC(Cl)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-9-18-23-12-24-28(38(23)36-27(14)18)25(19-3-2-4-21(33)26(19)34)31(37(24)13-15-5-6-15)20-10-7-16(32)11-22(20)35-30(31)41/h2-4,7-11,15,24-25,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,25-,28-,31-/m0/s1

> <INCHI_KEY>
AMTXDBGKYPDTTA-SJVQGLCSSA-N

> <FORMULA>
C31H25Cl2FN4O3

> <MOLECULAR_WEIGHT>
591.46

> <EXACT_MASS>
590.1287742

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7527604757121757

> <JCHEM_AVERAGE_POLARIZABILITY>
59.92825099003156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methyl-2-oxo-1,2-dihydro-8',9',13'-triazaspiro[indole-3,12'-tetracyclo[7.6.0.0^{2,7}.0^{10,14}]pentadecane]-1',3',5',7'-tetraene-5'-carboxylic acid

> <JCHEM_LOGP>
4.703724565606697

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.296243610944833

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3189956036944386

> <JCHEM_PKA_STRONGEST_BASIC>
5.030826185981639

> <JCHEM_POLAR_SURFACE_AREA>
87.46000000000001

> <JCHEM_REFRACTIVITY>
165.79629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methyl-2-oxo-1H-8',9',13'-triazaspiro[indole-3,12'-tetracyclo[7.6.0.0^{2,7}.0^{10,14}]pentadecane]-1',3',5',7'-tetraene-5'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18578

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Brigimadlin

$$$$