Mrv1718004131818322D          

 50 54  0  0  0  0            999 V2000
   -4.4295   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -3.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -3.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -2.5899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3222   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -1.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2609   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.7032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4247   -1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    0.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    1.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -0.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    0.0547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3059   -0.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5194    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    1.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    2.4190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    2.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    3.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822   -2.7227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 26 22  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 18 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 39 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 49  1  0  0  0  0
 29 50  1  0  0  0  0
 36 35  1  1  0  0  0
 20 21  1  1  0  0  0
 36 41  1  0  0  0  0
 37 39  1  6  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02050

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)OC1=NC=C(O)C2=C1C=C(Cl)C=C2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H44ClN5O9S/c1-8-18-15-34(18,30(44)39-50(46,47)21-10-11-21)38-27(42)24-14-20(48-28-23-13-19(35)9-12-22(23)25(41)16-36-28)17-40(24)29(43)26(32(2,3)4)37-31(45)49-33(5,6)7/h8-9,12-13,16,18,20-21,24,26,41H,1,10-11,14-15,17H2,2-7H3,(H,37,45)(H,38,42)(H,39,44)/t18-,20-,24+,26-,34-/m1/s1

> <INCHI_KEY>
QPPBGSLBVLFYLT-FVYLLSDRSA-N

> <FORMULA>
C34H44ClN5O9S

> <MOLECULAR_WEIGHT>
734.26

> <EXACT_MASS>
733.2548269

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.2269339346098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-[(2S)-1-[(2S,4R)-4-[(7-chloro-4-hydroxyisoquinolin-1-yl)oxy]-2-{[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.1722705660122874

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.045279987495318

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.783938117081401

> <JCHEM_PKA_STRONGEST_BASIC>
2.288471293488975

> <JCHEM_POLAR_SURFACE_AREA>
193.32999999999998

> <JCHEM_REFRACTIVITY>
182.33990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S)-1-[(2S,4R)-4-[(7-chloro-4-hydroxyisoquinolin-1-yl)oxy]-2-{[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02050

> <NAME>
BMS-798430

$$$$