Mrv1909 12232016512D          

 36 40  0  0  1  0            999 V2000
    5.7076    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056    2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2670    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1788    1.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    4.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    4.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    4.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    4.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    5.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    5.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    6.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    7.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    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
  3  4  2  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
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 20  8  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 12 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 11 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  3  0  0  0  0
  9 36  2  0  0  0  0
  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16408

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC(OC)=C2C(O[C@]3([C@@H]([C@@H](CN(C)C)[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3/t20-,23-,25-,27+,28+/m1/s1

> <INCHI_KEY>
QYCXWOACFWMQFO-WZWZCULESA-N

> <FORMULA>
C28H29N3O5

> <MOLECULAR_WEIGHT>
487.556

> <EXACT_MASS>
487.210721046

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9896039589553005

> <JCHEM_AVERAGE_POLARIZABILITY>
51.733751998791526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-6-yl]benzonitrile

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0330776089999993

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.210721138844566

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.445520749317595

> <JCHEM_PKA_STRONGEST_BASIC>
8.96538266826047

> <JCHEM_POLAR_SURFACE_AREA>
108.07

> <JCHEM_REFRACTIVITY>
134.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16408

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zotatifin

> <SYNONYMS>
Zotatifin

$$$$