16196986
  -OEChem-05132414212D

 59 63  0     1  0  0  0  0  0999 V2000
    7.7619    1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    4.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    5.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.7365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2619    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2619    2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6014    2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    0.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2385    1.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2385    2.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    2.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    2.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    3.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    4.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -3.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -4.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -5.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 14  2  1  1  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 28  1  0  0  0  0
  4 59  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 45  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  6  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16196986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAGAAAAWAAAAAwYIAAAAAAAFgB9AAAHgAQCAAADQzxnwcx2LbJlgCoAydydAKCiC2hMqAJmaB4fNiafqLAuZ23cAhs1gPc+aeQwDAOwAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>R</I>)-<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2<I>H</I>-pyran-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-(4-methylolbenzyl)oxy-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3O4/c29-14-16-5-7-17(8-6-16)15-31-24-12-19(18-9-10-18)11-22(32-24)25(30)26-13-23-27-20-3-1-2-4-21(20)28-23/h1-8,11,18-19,24,29H,9-10,12-15H2,(H,26,30)(H,27,28)/t19-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BYWQTSOBKHONAO-DVECYGJZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
433.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2CC(OC(=C2)C(=O)NCC3=NC4=CC=CC=C4N3)OCC5=CC=C(C=C5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1[C@H]2C[C@H](OC(=C2)C(=O)NCC3=NC4=CC=CC=C4N3)OCC5=CC=C(C=C5)CO

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  38  6
18  20  8
18  21  8
14  2  5
20  23  8
21  24  8
23  25  8
24  25  8
26  27  8
26  29  8
27  30  8
29  31  8
30  32  8
31  32  8
6  22  8
6  26  8
7  22  8
7  27  8

$$$$