Mrv1909 02032318102D          

 30 32  0  0  0  0            999 V2000
   -6.4298   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.8245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0008   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -2.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7154   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -3.7120    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2863   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -4.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -5.7746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5719   -6.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -3.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -6.1871    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 18 30  1  1  0  0  0
  2 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03604

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1CCC[C@@H](C1)N1C(O)C(C(=O)NCC(O)=O)C(=O)N(C2CCC[C@H](O)C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O8/c23-12-5-1-3-10(7-12)21-17(28)15(16(27)20-9-14(25)26)18(29)22(19(21)30)11-4-2-6-13(24)8-11/h10-13,15,17,23-24,28H,1-9H2,(H,20,27)(H,25,26)/t10-,11?,12-,13-,15?,17?/m0/s1

> <INCHI_KEY>
KUEZUQWILLGGMO-CEQBKBCSSA-N

> <FORMULA>
C19H29N3O8

> <MOLECULAR_WEIGHT>
427.454

> <EXACT_MASS>
427.195464906

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997406454698297

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68145607740171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-hydroxy-3-[(1S,3S)-3-hydroxycyclohexyl]-1-[(3S)-3-hydroxycyclohexyl]-2,6-dioxo-1,3-diazinan-5-yl}formamido)acetic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.8211679066666675

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.399758155955379

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.479788127522822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7067758384098184

> <JCHEM_POLAR_SURFACE_AREA>
167.71

> <JCHEM_REFRACTIVITY>
100.94419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03604

> <NAME>
Daprodustat M6 metabolite

$$$$