Mrv0541 02231218132D          

 51 55  0  0  1  0            999 V2000
    7.2607    0.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -0.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -3.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    1.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    2.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -1.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2139    3.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072   -1.0274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1072   -1.8524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3226   -0.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8879   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8879   -2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -2.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0127   -2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    1.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4252   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982   -3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7271   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -2.8689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3626   -2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959    2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -0.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 31  2  0  0  0  0
  4 35  2  0  0  0  0
  5 43  2  0  0  0  0
  6 45  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
 25  8  1  1  0  0  0
 23  9  1  6  0  0  0
  9 31  1  0  0  0  0
 30 10  1  6  0  0  0
 10 45  1  0  0  0  0
 11 39  1  0  0  0  0
 11 43  1  0  0  0  0
 12 46  2  0  0  0  0
 12 48  1  0  0  0  0
 13 47  2  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 50  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 51  1  6  0  0  0
 16 21  1  6  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 25 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 32 40  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 43  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05521

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1

> <INCHI_KEY>
BBAWEDCPNXPBQM-GDEBMMAJSA-N

> <FORMULA>
C36H53N7O6

> <MOLECULAR_WEIGHT>
679.8493

> <EXACT_MASS>
679.405732463

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1127035229194148e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
73.78635485339657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-[(pyrazin-2-yl)formamido]acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-N-cyclopropyl-2-oxohexanamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.580292300333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.387458171013483

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.857239072698356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5812949796175808

> <JCHEM_POLAR_SURFACE_AREA>
179.55999999999995

> <JCHEM_REFRACTIVITY>
180.04029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05521

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Telaprevir

> <SYNONYMS>
(1S,3aR,6aS)-(2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta(c)pyrrole-1-carboxamide; Telaprevir

> <PRODUCTS>
Incivek; Incivo

$$$$