25102761
  -OEChem-04192417532D

 72 78  0     1  0  0  0  0  0999 V2000
    4.9446    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    8.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   10.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    9.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   11.0120    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5432    7.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    6.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9530    5.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074    4.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    9.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9343   10.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9343   11.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7031    8.5968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8652    9.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   10.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256    9.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   11.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   10.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   11.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    8.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   11.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    9.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   12.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   13.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   12.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    7.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   11.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   10.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    6.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   11.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416    7.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    5.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    6.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    5.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   11.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    7.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   10.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   10.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    9.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    9.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   11.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   11.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   11.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   10.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   11.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   12.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   12.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   10.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   13.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864   14.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   13.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   12.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    6.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   12.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   11.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768    8.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810    5.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198    5.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328    5.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2922    6.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6872    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7884    4.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7136    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
 15  5  1  1  0  0  0
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  6 66  1  0  0  0  0
  7 42  1  0  0  0  0
  7 72  1  0  0  0  0
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  9 22  1  0  0  0  0
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 10 24  1  0  0  0  0
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 10 61  1  0  0  0  0
 11 38  1  0  0  0  0
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 14 19  1  0  0  0  0
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 16 43  1  1  0  0  0
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 17 44  1  1  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
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 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
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 31 36  1  0  0  0  0
 32 35  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 63  1  0  0  0  0
 36 38  2  0  0  0  0
 36 64  1  0  0  0  0
 37 39  2  0  0  0  0
 37 65  1  0  0  0  0
 38 39  1  0  0  0  0
 39 67  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25102761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAGAAAAWJAAAA8YMGCAAAWAFjx9AAAHwAQCAAAD3zhnhYxzvPJlgCoAyTybASCiCEhIiAImSA+7JgPJuLGsZuHeCvl0BHb+Afw8P8PoACBQAAaQADQgQaQADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>S</I>,2<I>S</I>,13<I>R</I>,21<I>R</I>)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.0<SUP>1,13</SUP>.0<SUP>2,21</SUP>.0<SUP>4,12</SUP>.0<SUP>5,10</SUP>.0<SUP>19,25</SUP>]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-bis(oxidanyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N5O3.C2HF3O2/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13;3-2(4,5)1(6)7/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30);(H,6,7)/t20-,24+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPXURMNJMHNQSI-CLMZAUNVSA-N

> <PUBCHEM_EXACT_MASS>
585.21990356

> <PUBCHEM_MOLECULAR_FORMULA>
C29H30F3N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
585.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
585.21990356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  8
10  34  8
14  18  5
16  43  5
17  44  5
19  23  8
19  27  8
23  32  8
24  25  8
25  31  8
27  33  8
31  34  8
31  36  8
32  35  8
33  35  8
34  37  8
36  38  8
37  39  8
38  39  8
15  5  5

$$$$