Mrv1909 12152018152D          

 35 40  0  0  0  0            999 V2000
    7.6876   -2.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360   -3.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -3.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    2.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    3.4189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -0.7150    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
  2  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
 10 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16218

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1CCN(CC1)C1=CC=C(NC2=NC=C3C=C4N(C3=N2)C2(CCCCC2)CNC4=O)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)

> <INCHI_KEY>
YPJRHEKCFKOVRT-UHFFFAOYSA-N

> <FORMULA>
C26H34N8O

> <MOLECULAR_WEIGHT>
474.613

> <EXACT_MASS>
474.285557747

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9424591293548894

> <JCHEM_AVERAGE_POLARIZABILITY>
54.609441886355725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12'-({5-[4-(propan-2-yl)piperazin-1-yl]pyridin-2-yl}amino)-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(13'),7',9',11'-tetraen-6'-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.5095106726666674

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.65329886073812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.588231425105933

> <JCHEM_PKA_STRONGEST_BASIC>
8.190288051343769

> <JCHEM_POLAR_SURFACE_AREA>
91.21

> <JCHEM_REFRACTIVITY>
137.6804

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 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>
DB16218

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lerociclib

> <SYNONYMS>
G1t38 free base; Lerociclib

$$$$