Mrv0541 05291315052D          
 
 52 55  0  0  1  0            999 V2000
    6.6881  -10.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171  -10.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315  -10.1094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5460  -10.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605  -10.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750  -10.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6895  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040  -10.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185  -10.1094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8330  -10.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5474  -10.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619  -10.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9765  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736  -10.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6390  -10.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9736   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -8.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5446  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592  -10.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9466   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8330  -11.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895   -9.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460  -11.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185   -9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315   -9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619  -11.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750  -11.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3549  -10.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3535  -10.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8365   -8.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5472   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5472   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -6.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371   -6.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8327   -7.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5428   -9.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2573   -8.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2574   -8.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5511   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366   -8.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895  -11.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9764  -11.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6857  -11.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9765  -12.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6390   -9.6915    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  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
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  2  0  0  0  0
 11 23  2  0  0  0  0
  8 24  2  0  0  0  0
  5 25  2  0  0  0  0
  2 26  2  0  0  0  0
 10 27  1  1  0  0  0
  4 28  1  1  0  0  0
 13 29  1  6  0  0  0
  7 30  1  6  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 33 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 33 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 16 52  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08889

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1

> <INCHI_KEY>
BLMPQMFVWMYDKT-NZTKNTHTSA-N

> <FORMULA>
C40H57N5O7

> <MOLECULAR_WEIGHT>
719.9099

> <EXACT_MASS>
719.425799203

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008996759081603247

> <JCHEM_AVERAGE_POLARIZABILITY>
79.44524132979844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-methyl-N-[(1S)-1-{[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl]-2-[(2S)-2-[2-(morpholin-4-yl)acetamido]-4-phenylbutanamido]pentanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.197719256666664

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.39669731972647

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.913230314238909

> <JCHEM_PKA_STRONGEST_BASIC>
4.959066248834953

> <JCHEM_POLAR_SURFACE_AREA>
158.46999999999997

> <JCHEM_REFRACTIVITY>
198.01709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08889

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carfilzomib

> <SYNONYMS>
Carfilzomib

> <PRODUCTS>
Kyprolis

$$$$