Mrv1652310211604312D          

 41 45  0  0  1  0            999 V2000
   -2.2664   -5.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -4.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -3.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   -4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   -2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -2.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -3.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -3.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   -1.6408    0.0000 Cl  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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  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  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13060

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC=CC=C1NC1=C(Cl)C=NC(NC2=CC=C3C[C@H](CCCC3=C2OC)N2CCN(CCO)CC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1

> <INCHI_KEY>
BCSHRERPHLTPEE-NRFANRHFSA-N

> <FORMULA>
C30H38ClN7O3

> <MOLECULAR_WEIGHT>
580.13

> <EXACT_MASS>
579.2724658

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.00350544383252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-chloro-2-{[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.399388774666668

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.8883160989743

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.720598238933729

> <JCHEM_PKA_STRONGEST_BASIC>
8.322084366329129

> <JCHEM_POLAR_SURFACE_AREA>
114.88

> <JCHEM_REFRACTIVITY>
163.01919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-chloro-2-{[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13060

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CEP-37440

$$$$