Mrv1909 12152018182D          

 42 45  0  0  1  0            999 V2000
    1.2202   -0.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -1.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3266   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4580   -0.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    1.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4497   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -0.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    1.0649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    1.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    2.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8135    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    3.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    1.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  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
  2 13  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
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  5 27  1  1  0  0  0
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 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
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 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16305

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(=O)CC(C)C)NC(=O)[C@H](C)NC)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1

> <INCHI_KEY>
LSXUTRRVVSPWDZ-MKKUMYSQSA-N

> <FORMULA>
C32H43N5O4

> <MOLECULAR_WEIGHT>
561.727

> <EXACT_MASS>
561.331504885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9756285235247767

> <JCHEM_AVERAGE_POLARIZABILITY>
61.951926133496954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,8S,10aR)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-3-(3-methylbutanoyl)-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.2479997980000004

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.80996387466027

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.176902230850763

> <JCHEM_PKA_STRONGEST_BASIC>
8.602552220060636

> <JCHEM_POLAR_SURFACE_AREA>
110.85

> <JCHEM_REFRACTIVITY>
157.05489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16305

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Xevinapant

> <SYNONYMS>
(5S,8S, 10aR)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5] diazocine-8-carboxyamide; Iap inhibitor at-406; PYRROLO(1,2-A)(1,5)DIAZOCINE-8-CARBOXAMIDE, N-(DIPHENYLMETHYL)DECAHYDRO-5-(((2S)-2-(METHYLAMINO)-1-OXOPROPYL)AMINO)-3-(3-METHYL-1-OXOBUTYL)-6-OXO-, (5S,8S,10AR)-; Xevinapant

$$$$