Mrv1909 02262114542D          

 36 38  0  0  1  0            999 V2000
   12.1380   -8.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380   -9.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543   -9.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5706   -9.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5706   -8.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543   -7.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2978   -9.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0097   -9.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7081   -9.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134   -9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7081  -10.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1150   -9.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8313   -9.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8313   -8.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1297   -7.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4135   -8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5559   -7.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1150  -10.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8221  -11.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5393  -10.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9655   -6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3404   -8.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8253   -7.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3404   -6.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2330  -11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9472  -10.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9470  -10.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2535   -9.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5391  -10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6732   -9.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3836  -10.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6730  -11.3107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5919   -8.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4169   -8.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7710   -5.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7925   -6.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 22  1  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 22 33  1  1  0  0  0
 33 34  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03271

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(Cl)C=C(CNC2=C(C=NC(N[C@H](CO)CCC(O)=O)=N2)C(=O)NCC2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN7O5/c1-36-18-5-3-14(9-17(18)24)10-27-21-16(22(35)28-12-19-25-7-2-8-26-19)11-29-23(31-21)30-15(13-32)4-6-20(33)34/h2-3,5,7-9,11,15,32H,4,6,10,12-13H2,1H3,(H,28,35)(H,33,34)(H2,27,29,30,31)/t15-/m0/s1

> <INCHI_KEY>
PRFBRQCNRFBCHL-HNNXBMFYSA-N

> <FORMULA>
C23H26ClN7O5

> <MOLECULAR_WEIGHT>
515.96

> <EXACT_MASS>
515.1683947

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6513067835614128

> <JCHEM_AVERAGE_POLARIZABILITY>
52.446004205330276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-5-{[(pyrimidin-2-yl)methyl]carbamoyl}pyrimidin-2-yl)amino]-5-hydroxypentanoic acid

> <JCHEM_LOGP>
0.10252760445242609

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.332446922983117

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5170647377375754

> <JCHEM_PKA_STRONGEST_BASIC>
5.744437812436169

> <JCHEM_POLAR_SURFACE_AREA>
171.48

> <JCHEM_REFRACTIVITY>
135.5142

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03271

> <NAME>
Avanafil metabolite M16

> <UNII>
2W6HE7B39T

$$$$