60187438
  -OEChem-04162412302D

 62 65  0     1  0  0  0  0  0999 V2000
    2.0000    7.3442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -6.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    0.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -4.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1953   -5.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -5.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -7.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    0.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520   -0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651    2.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350    7.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997   -4.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5861   -7.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
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  3 49  1  0  0  0  0
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  5 34  1  0  0  0  0
 11  6  1  1  0  0  0
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  7  9  1  0  0  0  0
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  8 22  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 42  1  0  0  0  0
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 29 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60187438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAAAB0AAAHwAYCAAADDzhng4/xpLIBgCqAzRnVACCDAQxsgAY2KA+fJiPdqLEsZuXcChu1hPb6Cew0KEOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]tetrahydropyran-3-yl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-fluorophenyl)-3-[(2<I>S</I>,3<I>R</I>,6<I>R</I>)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]urea

> <PUBCHEM_IUPAC_NAME>
1-(4-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1,2,3-triazol-1-yl]ethyl]oxan-3-yl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-fluorophenyl)-3-[(2S,3R,6R)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-2-methylol-tetrahydropyran-3-yl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28FN5O4/c1-33-19-8-2-16(3-9-19)22-14-30(29-28-22)13-12-20-10-11-21(23(15-31)34-20)27-24(32)26-18-6-4-17(25)5-7-18/h2-9,14,20-21,23,31H,10-13,15H2,1H3,(H2,26,27,32)/t20-,21-,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRKKQZQOOOXOMI-MQSCRBSSSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
469.21253255

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28FN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
469.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CN(N=N2)CCC3CCC(C(O3)CO)NC(=O)NC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)NC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.21253255

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  21  8
12  16  5
14  17  5
20  21  8
22  24  8
22  25  8
23  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  33  8
29  33  8
30  32  8
31  32  8
11  6  5
7  20  8
7  9  8
9  10  8

$$$$