Mrv1909 12152018172D          

 35 39  0  0  0  0            999 V2000
    2.6996    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -4.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    1.8150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16255

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C(=O)N(CC2=CC=CC=C2)CC2=CC=C(C=C2)C(O)=O)C2=C1C1=C(OC2)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)

> <INCHI_KEY>
JYTIXGYXBIBOMN-UHFFFAOYSA-N

> <FORMULA>
C27H22ClN3O4

> <MOLECULAR_WEIGHT>
487.94

> <EXACT_MASS>
487.1298839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988393270788506

> <JCHEM_AVERAGE_POLARIZABILITY>
51.442404613998356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(N-benzyl-1-{8-chloro-1-methyl-1H,4H-chromeno[4,3-c]pyrazol-3-yl}formamido)methyl]benzoic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.956304965333334

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065214199469938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.30307906740353197

> <JCHEM_POLAR_SURFACE_AREA>
84.66000000000001

> <JCHEM_REFRACTIVITY>
144.77889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-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>
DB16255

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nidufexor

> <SYNONYMS>
Nidufexor

$$$$