Mrv1909 12152018122D          

 39 42  0  0  1  0            999 V2000
   -2.5559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3184   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -7.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -2.2836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -5.1414    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
  5  3  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16119

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@H](CC1=CC=C(C=C1)N1C(=O)N(C)C2=C(C=C(C=C2)N(C)C)C1=O)NC(=O)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1

> <INCHI_KEY>
MMHHPKCJJIFLBQ-QFIPXVFZSA-N

> <FORMULA>
C28H26Cl2N4O5

> <MOLECULAR_WEIGHT>
569.44

> <EXACT_MASS>
568.1280254

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00015480389594819716

> <JCHEM_AVERAGE_POLARIZABILITY>
58.164692781498175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[6-(dimethylamino)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl]phenyl}propanoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.732065706333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.527490976254434

> <JCHEM_PKA_STRONGEST_BASIC>
3.1980987945019224

> <JCHEM_POLAR_SURFACE_AREA>
99.25999999999999

> <JCHEM_REFRACTIVITY>
149.5461999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 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>
DB16119

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Carotegrast methyl

> <SYNONYMS>
Carotegrast methyl

$$$$