Mrv1909 12152018162D          

 35 38  0  0  1  0            999 V2000
    3.7674    6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    5.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    4.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    4.8881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0728    5.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    5.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3782    5.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    4.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8866    3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    6.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    7.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    7.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    7.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    6.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 14 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16240

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@H](NC2=NC=NC3=CC(=NN23)C(C)(C)C)C1=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1

> <INCHI_KEY>
CMVHFGNTABZQJU-HCXYKTFWSA-N

> <FORMULA>
C25H40N8O2

> <MOLECULAR_WEIGHT>
484.649

> <EXACT_MASS>
484.32742256

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995980081772569

> <JCHEM_AVERAGE_POLARIZABILITY>
53.98530359775976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-({7-tert-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl}amino)-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.6296490599999987

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.2001595498629

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.817649217540067

> <JCHEM_PKA_STRONGEST_BASIC>
10.39190073443843

> <JCHEM_POLAR_SURFACE_AREA>
116.55000000000001

> <JCHEM_REFRACTIVITY>
146.59120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-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>
DB16240

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-813160

$$$$