Mrv1909 02262114412D          

 35 38  0  0  1  0            999 V2000
   12.0980   -8.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0980   -9.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8143   -9.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5306   -9.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5306   -8.3689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8143   -7.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2579   -9.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9698   -9.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682   -9.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3735   -9.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682  -10.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0752   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7915   -9.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7915   -8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0898   -7.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3736   -8.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5161   -7.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0752  -10.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7823  -11.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4996  -10.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5161   -7.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3007   -8.2024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7856   -7.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3007   -6.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1932  -11.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9075  -10.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9073  -10.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2138   -9.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4994  -10.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6335   -9.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3439  -10.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6333  -11.2900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5522   -8.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3772   -8.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6891   -6.2344    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 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  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
 35 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03270

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CC(O)C[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN7O4/c1-35-19-4-3-14(7-18(19)24)9-27-21-17(22(34)28-11-20-25-5-2-6-26-20)10-29-23(30-21)31-12-16(33)8-15(31)13-32/h2-7,10,15-16,32-33H,8-9,11-13H2,1H3,(H,28,34)(H,27,29,30)/t15-,16?/m0/s1

> <INCHI_KEY>
STICMRYZQZNHAV-VYRBHSGPSA-N

> <FORMULA>
C23H26ClN7O4

> <MOLECULAR_WEIGHT>
499.96

> <EXACT_MASS>
499.17348

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.24422390353636983

> <JCHEM_AVERAGE_POLARIZABILITY>
51.61505607825828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(pyrimidin-2-yl)methyl]pyrimidine-5-carboxamide

> <JCHEM_LOGP>
1.6720346543333344

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.630047329729338

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.318218578243904

> <JCHEM_PKA_STRONGEST_BASIC>
5.523127830509518

> <JCHEM_POLAR_SURFACE_AREA>
145.62

> <JCHEM_REFRACTIVITY>
133.06889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03270

> <NAME>
Avanafil metabolite M4

$$$$