Mrv1652305041722332D          

 44 52  0  0  0  0            999 V2000
   -0.4124    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    0.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -0.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7381   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -0.5267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0236   -2.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -0.5267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5155   -0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4051   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -3.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    3.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  3  1  0  0  0  0
 28  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 20  1  0  0  0  0
  4  3  2  0  0  0  0
  4  8  1  0  0  0  0
 20  7  1  0  0  0  0
 19  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6 14  1  0  0  0  0
 13 19  1  0  0  0  0
  7 11  1  0  0  0  0
  8  7  2  0  0  0  0
 10  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 18 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 21 31  1  0  0  0  0
 21 24  1  0  0  0  0
 31 33  1  0  0  0  0
 33 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 31 19  1  1  0  0  0
 24 20  1  1  0  0  0
 22 25  1  1  0  0  0
 25 26  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  6  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
 42 40  2  0  0  0  0
 43 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  2  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01440

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3C(O)NC1=O)N(C)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33?,35+/m1/s1

> <INCHI_KEY>
ZZSBPGIGIUFJRA-YMZPHHGTSA-N

> <FORMULA>
C35H30N4O5

> <MOLECULAR_WEIGHT>
586.648

> <EXACT_MASS>
586.221620082

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.55881467248949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
5.069565936

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.348413644847078

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.726033953650777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9347691288196603

> <JCHEM_POLAR_SURFACE_AREA>
97.96

> <JCHEM_REFRACTIVITY>
163.63839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01440

> <NAME>
CGP 52421

> <UNII>
D9B1PJ9MWX

$$$$