Mrv1909 12171921512D          

 55 59  0  0  0  0            999 V2000
    2.1186   -0.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5311   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.2749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1712   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -2.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -0.5249    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -0.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6937   -0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    0.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2812    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    1.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    2.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -1.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -2.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -1.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6937   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -2.5499    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  2  0  0  0  0
  6 14  2  0  0  0  0
 15  1  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  6  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  2  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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 19  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 34 47  1  0  0  0  0
 34 48  1  0  0  0  0
 49 29  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 27 51  2  0  0  0  0
 28 52  1  0  0  0  0
 52 25  1  0  0  0  0
 24 53  2  0  0  0  0
 18 54  1  6  0  0  0
M  CHG  2   7  -1  55   1
M  END
> <DATABASE_ID>
DBSALT002107

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[H][C@]1(C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1CC)C(=O)[N-]S(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C38H55N5O9S.K/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26;/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H3,39,40,41,44,46,47);/q;+1/p-1/t25-,26-,29+,30-,38-;/m1./s1

> <INCHI_KEY>
GCSROPQKMQJXBI-BHHZHGTGSA-M

> <FORMULA>
C38H54KN5O9S

> <MOLECULAR_WEIGHT>
796.03

> <EXACT_MASS>
795.327931

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994219906052288

> <JCHEM_AVERAGE_POLARIZABILITY>
81.3534819344681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium [(1R,2R)-1-[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1^{4,7}.0^{6,11}]heptacosa-6(11),7,9-triene-24-amido]-2-ethylcyclopropanecarbonyl](cyclopropanesulfonyl)azanide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.149758145666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.856925659620467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.772991985546862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.457557219066919

> <JCHEM_POLAR_SURFACE_AREA>
177.71999999999997

> <JCHEM_REFRACTIVITY>
193.40990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002107

> <NAME>
Vaniprevir potassium

> <DRUG_DRUGBANK_ID>
DB11929

> <DRUG_NAME>
Vaniprevir

> <CAS_NUMBER>
1269195-08-5

> <UNII>
W0LRK0QD50

$$$$