Mrv1909 12152018042D          

 42 45  0  0  1  0            999 V2000
    3.0092    4.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    4.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401    1.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9596    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    0.4659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8288    0.5605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1897    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    0.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -0.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235   -1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6318   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7648   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8426   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855   -3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709   -1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1726   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703    0.2156    0.0000 O   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  2  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
  3  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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
 32 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  1  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16070

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/t19-,23-,25-,26+,30+/m0/s1

> <INCHI_KEY>
GHYOCDFICYLMRF-UTIIJYGPSA-N

> <FORMULA>
C30H42N4O8

> <MOLECULAR_WEIGHT>
586.686

> <EXACT_MASS>
586.300264328

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010814551103416717

> <JCHEM_AVERAGE_POLARIZABILITY>
60.55899157599354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-N-[(2S)-3-(cyclopent-1-en-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[(2S)-2-[2-(morpholin-4-yl)acetamido]propanamido]propanamide

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.3223975983333321

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.28719520259442

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.624783998477227

> <JCHEM_PKA_STRONGEST_BASIC>
5.040065681270203

> <JCHEM_POLAR_SURFACE_AREA>
158.82999999999998

> <JCHEM_REFRACTIVITY>
153.74659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16070

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zetomipzomib

> <SYNONYMS>
(2S,3R)-N-[(2S)-3-(cyclopent-1-en-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[(2S)-2-[2-(morpholin-4-yl)acetamido]propanamido]propanamide

> <SALTS>
Zetomipzomib maleate

$$$$