Mrv1718011161713502D          

 40 43  0  0  0  0            999 V2000
   -4.4235   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -0.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -1.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567   -2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746   -2.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2817   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    0.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -0.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    0.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  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
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  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
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002583

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.CN(C)C(=O)C1=CC2=C(N=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2)N1C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N8O.C4H6O4/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;5-3(6)1-2-4(7)8/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
NHANOMFABJQAAH-UHFFFAOYSA-N

> <FORMULA>
C27H36N8O5

> <MOLECULAR_WEIGHT>
552.636

> <EXACT_MASS>
552.280866291

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
49.143872350856306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide; butanedioic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.3799433863333337

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57242409790373

> <JCHEM_PKA_STRONGEST_BASIC>
8.864974095809222

> <JCHEM_POLAR_SURFACE_AREA>
91.21000000000001

> <JCHEM_REFRACTIVITY>
125.59339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrrolo[2,3-d]pyrimidine-6-carboxamide; succinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002583

> <NAME>
Ribociclib succinate

> <DRUG_DRUGBANK_ID>
DB11730

> <DRUG_NAME>
Ribociclib

> <CAS_NUMBER>
1374639-75-4

> <UNII>
BG7HLX2919

$$$$