Mrv1652310201623312D          

 36 40  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    4.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    5.0953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    5.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    5.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    4.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    4.3808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    2.6255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5382    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    2.5392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12165

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN2N=C(C=C2N=C1N1CC[C@H](N)C1)[C@@H]1CCCCN1C(=O)C1=CC(Cl)=CC=C1NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1

> <INCHI_KEY>
GOFXWTVKPWJNGD-UWJYYQICSA-N

> <FORMULA>
C24H30ClN7O3S

> <MOLECULAR_WEIGHT>
532.06

> <EXACT_MASS>
531.1819367

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.64396494372775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(2S)-2-{5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carbonyl]-4-chlorophenyl}methanesulfonamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.282591533269855

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.054968874135901

> <JCHEM_PKA_STRONGEST_BASIC>
9.82823934575476

> <JCHEM_POLAR_SURFACE_AREA>
125.92999999999999

> <JCHEM_REFRACTIVITY>
150.41079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(2S)-2-{5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carbonyl]-4-chlorophenyl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12165

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Presatovir

> <SYNONYMS>
Presatovir

$$$$