Mrv1909 12082019012D          

 46 48  0  0  0  0            999 V2000
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   -2.0675   -2.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    1.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.8827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    0.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5078   -0.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341   -0.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -2.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4297   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186    0.2748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566   -0.3099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -1.0325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -0.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.2514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566   -0.8445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    2.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    3.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
 25 27  1  0  0  0  0
  9  8  1  0  0  0  0
 27 28  1  0  0  0  0
 28 20  1  0  0  0  0
 15 14  2  0  0  0  0
 27 29  2  0  0  0  0
  7  9  1  0  0  0  0
 21 30  1  0  0  0  0
 19 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  0  0  0  0
 31 14  1  0  0  0  0
 12 14  1  0  0  0  0
 15 11  1  0  0  0  0
 16 17  2  0  0  0  0
 31 32  1  1  0  0  0
  2  3  1  0  0  0  0
 32 33  1  0  0  0  0
 33  8  1  0  0  0  0
 31 34  1  6  0  0  0
 24  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  5  1  0  0  0  0
 18 19  2  0  0  0  0
  4 35  1  0  0  0  0
 17 18  1  0  0  0  0
 35 36  1  0  0  0  0
  3  4  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 20  2  0  0  0  0
 37 39  1  0  0  0  0
 22 23  2  0  0  0  0
 37 40  1  0  0  0  0
 10 11  2  0  0  0  0
  1  2  2  0  0  0  0
 41 42  1  0  0  0  0
  6  5  2  0  0  0  0
 12 13  2  0  0  0  0
 43 44  1  0  0  0  0
 10 13  1  0  0  0  0
 24 25  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  3  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2  45  46
M  SBL   1  1  47
M  SMT   1 CN
M  SAP   1  1  45  11  1
M  END
> <DATABASE_ID>
DBSALT003120

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl[H].Cl[H].[H][C@@](NCC1CC1)(C1=CC(=CC=C1)C#N)C1=CC(NC(=O)C2=CC(=NN2C2=CC(CN)=CC=C2)C(F)(F)F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26F4N6O.2ClH/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36;;/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41);2*1H/t28-;;/m1../s1

> <INCHI_KEY>
XFZLBLTUANGZBD-QDSLRZTOSA-N

> <FORMULA>
C30H28Cl2F4N6O

> <MOLECULAR_WEIGHT>
635.49

> <EXACT_MASS>
634.1637776

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.025766234770995

> <JCHEM_AVERAGE_POLARIZABILITY>
55.660631242107236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide dihydrochloride

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.5823819100000005

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.354253995682981

> <JCHEM_PKA_STRONGEST_BASIC>
9.293373754330181

> <JCHEM_POLAR_SURFACE_AREA>
108.75999999999999

> <JCHEM_REFRACTIVITY>
149.31659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-5-(trifluoromethyl)pyrazole-3-carboxamide dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003120

> <NAME>
Berotralstat hydrochloride

> <DRUG_DRUGBANK_ID>
DB15982

> <DRUG_NAME>
Berotralstat

> <CAS_NUMBER>
1809010-52-3

> <UNII>
88SH1NBL2B

$$$$