Mrv1718006121800352D          

 46 50  0  0  0  0            999 V2000
   -0.5248   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    4.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    4.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -3.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    0.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9268    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -3.3154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7432    1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -3.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -0.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    0.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    3.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    3.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -2.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -1.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -4.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 20  1  1  1  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  2  0  0  0  0
 22  9  1  0  0  0  0
 22 16  2  0  0  0  0
 23 10  2  0  0  0  0
 23 15  1  0  0  0  0
 24 11  2  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  0  0  0  0
 25 18  1  6  0  0  0
 26 12  2  0  0  0  0
 26 21  1  0  0  0  0
 27 13  2  0  0  0  0
 27 22  1  0  0  0  0
 28 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 32 17  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 18  3  0  0  0  0
 34 19  1  0  0  0  0
 20 34  1  0  0  0  0
 35 31  2  0  0  0  0
 36 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 29  1  0  0  0  0
 40  4  1  0  0  0  0
 40  5  1  0  0  0  0
 40 30  1  0  0  0  0
 41 14  1  0  0  0  0
 25 41  1  0  0  0  0
 41 28  1  0  0  0  0
 42 28  2  0  0  0  0
 43 29  2  0  0  0  0
 44 30  2  0  0  0  0
 20 45  1  6  0  0  0
 25 46  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06011

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CC1(C2=NNN=N2)C2=CC=C(C=C2CCC2=CC(=CC=C12)C(=O)N(C)C)C(=O)N(C)C)NCC(=O)N1CCC[C@@]1([H])C#N

> <INCHI_IDENTIFIER>
InChI=1S/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)/t20-,25-/m0/s1

> <INCHI_KEY>
NVSWJKWHLUTHLP-CPJSRVTESA-N

> <FORMULA>
C32H39N9O3

> <MOLECULAR_WEIGHT>
597.724

> <EXACT_MASS>
597.317586152

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.5316004533629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)propyl]-N6,N6,N13,N13-tetramethyl-2-(2H-1,2,3,4-tetrazol-5-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-dicarboxamide

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.5579682514028967

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.435420362495053

> <JCHEM_PKA_STRONGEST_BASIC>
7.773846430522277

> <JCHEM_POLAR_SURFACE_AREA>
151.20999999999998

> <JCHEM_REFRACTIVITY>
170.85879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)propyl]-N6,N6,N13,N13-tetramethyl-2-(2H-1,2,3,4-tetrazol-5-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06011

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AMG-222

$$$$