PC-Compounds ::= {
{
id {
id cid 44303783
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
element {
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
9,
23,
12,
29,
21,
55,
27,
62,
10,
18,
20,
7,
8,
10,
15,
9,
13,
14,
11,
16,
33,
12,
34,
17,
35,
12,
21,
36,
19,
18,
37,
38,
22,
23,
19,
39,
20,
40,
41,
22,
42,
43,
44,
45,
46,
47,
48,
24,
25,
26,
27,
30,
49,
50,
51,
52,
53,
28,
54,
28,
56,
57,
58,
59,
31,
60,
61,
32,
63,
64,
65,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 8,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 11,
bottom 16,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 12,
bottom 7,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 6,
bottom 17,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 12,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 9,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 11,
bottom 24,
below 25,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 48399, 10, -4 },
{ 6689, 10, -3 },
{ 8921, 10, -3 },
{ 25852, 10, -4 },
{ 76033, 10, -4 },
{ 6689, 10, -3 },
{ 58229, 10, -4 },
{ 7555, 10, -3 },
{ 58229, 10, -4 },
{ 6705, 10, -3 },
{ 7555, 10, -3 },
{ 6689, 10, -3 },
{ 60018, 10, -4 },
{ 4913, 10, -3 },
{ 6289, 10, -3 },
{ 84648, 10, -4 },
{ 5807, 10, -3 },
{ 66561, 10, -4 },
{ 6289, 10, -3 },
{ 84891, 10, -4 },
{ 8055, 10, -3 },
{ 49049, 10, -4 },
{ 43262, 10, -4 },
{ 8555, 10, -3 },
{ 7555, 10, -3 },
{ 38915, 10, -4 },
{ 33431, 10, -4 },
{ 31317, 10, -4 },
{ 58229, 10, -4 },
{ 9555, 10, -3 },
{ 10055, 10, -3 },
{ 11055, 10, -3 },
{ 798, 10, -2 },
{ 58229, 10, -4 },
{ 671, 10, -2 },
{ 8405, 10, -3 },
{ 53902, 10, -4 },
{ 65607, 10, -4 },
{ 56956, 10, -4 },
{ 9078, 10, -3 },
{ 866, 10, -2 },
{ 54097, 10, -4 },
{ 6208, 10, -3 },
{ 6078, 10, -3 },
{ 70002, 10, -4 },
{ 56956, 10, -4 },
{ 87118, 10, -4 },
{ 90973, 10, -4 },
{ 86627, 10, -4 },
{ 79724, 10, -4 },
{ 80919, 10, -4 },
{ 7245, 10, -3 },
{ 70181, 10, -4 },
{ 37371, 10, -4 },
{ 9458, 10, -3 },
{ 25401, 10, -4 },
{ 6133, 10, -3 },
{ 5286, 10, -3 },
{ 5513, 10, -3 },
{ 94473, 10, -4 },
{ 101376, 10, -4 },
{ 2, 10, 0 },
{ 101627, 10, -4 },
{ 94724, 10, -4 },
{ 11055, 10, -3 },
{ 11675, 10, -3 },
{ 11055, 10, -3 }
},
y {
{ 3816, 10, -4 },
{ 17356, 10, -4 },
{ 6016, 10, -4 },
{ -1785, 10, -4 },
{ -28148, 10, -4 },
{ -12644, 10, -4 },
{ -7644, 10, -4 },
{ -7644, 10, -4 },
{ 2356, 10, -4 },
{ -23059, 10, -4 },
{ 2356, 10, -4 },
{ 7356, 10, -4 },
{ -17464, 10, -4 },
{ -12712, 10, -4 },
{ -6644, 10, -4 },
{ -12524, 10, -4 },
{ -28337, 10, -4 },
{ -25, 10, -1 },
{ 1356, 10, -4 },
{ -22845, 10, -4 },
{ 11016, 10, -4 },
{ -23128, 10, -4 },
{ -4692, 10, -4 },
{ 19676, 10, -4 },
{ 19676, 10, -4 },
{ -25778, 10, -4 },
{ -8309, 10, -4 },
{ -18568, 10, -4 },
{ 22356, 10, -4 },
{ 19676, 10, -4 },
{ 28337, 10, -4 },
{ 28337, 10, -4 },
{ -15005, 10, -4 },
{ 10856, 10, -4 },
{ -29259, 10, -4 },
{ 2356, 10, -4 },
{ -16444, 10, -4 },
{ -14781, 10, -4 },
{ -8441, 10, -4 },
{ -13441, 10, -4 },
{ -664, 10, -3 },
{ -33096, 10, -4 },
{ -33066, 10, -4 },
{ -27241, 10, -4 },
{ -19843, 10, -4 },
{ 3153, 10, -4 },
{ -28631, 10, -4 },
{ -21641, 10, -4 },
{ 25782, 10, -4 },
{ 21797, 10, -4 },
{ 22776, 10, -4 },
{ 25046, 10, -4 },
{ 16576, 10, -4 },
{ -31783, 10, -4 },
{ 9116, 10, -4 },
{ -20425, 10, -4 },
{ 27725, 10, -4 },
{ 25456, 10, -4 },
{ 16987, 10, -4 },
{ 13571, 10, -4 },
{ 17556, 10, -4 },
{ -3832, 10, -4 },
{ 34442, 10, -4 },
{ 30457, 10, -4 },
{ 22137, 10, -4 },
{ 28337, 10, -4 },
{ 34537, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
11,
12,
14,
14,
21,
22,
23,
26,
27
},
aid2 {
15,
14,
33,
34,
17,
36,
2,
22,
23,
3,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 848, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07A38000000000000000000000000000001200000003C78
C1020000160048F10000001E00000800000F7CE198063206830006008002204200000208002020
000888000E88880D262286B11B867823A5C0118BB807F0F0FF0FA000010000184000D000068000
348000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,7R,8R,9R,12S,21R)-8-[(1R)-1-hydroxy-1-methyl-pentyl]-9
-methoxy-20-oxa-4-azaheptacyclo[13.6.1.01,12.04,13.07,12.09,21.019,22]docosa-1
0,15(22),16,18-tetraen-18-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,7R,8R,9R,12S,21R)-8-[(2R)-2-hydroxyhexan-2-yl]-9-metho
xy-20-oxa-4-azaheptacyclo[13.6.1.01,12.04,13.07,12.09,21.019,22]docosa-10,15(2
2),16,18-tetraen-18-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,7R,8R,9R,12S,21R
)-8-[(2R)-2-hydroxyhexan-2-yl]-9-methoxy-20-oxa-4-azaheptacyclo[13.
6.1.01,12.04,13.07,12.09,21.0
19,22]docosa-10,15(22),16,18-tetraen-18-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,7R,8R,9R,12S,21R)-8-[(2R)-2-hydroxyhexan-2-yl]-9-metho
xy-20-oxa-4-azaheptacyclo[13.6.1.01,12.04,13.07,12.09,21.019,22]docosa-10,15(2
2),16,18-tetraen-18-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,7R,8R,9R,12S,21R)-9-methoxy-8-[(2R)-2-oxidanylhexan-2-
yl]-20-oxa-4-azaheptacyclo[13.6.1.01,12.04,13.07,12.09,21.019,22]docosa-10,15(
22),16,18-tetraen-18-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,7R,8R,9R,12S,21R)-8-[(1R)-1-hydroxy-1-methyl-pentyl]-9
-methoxy-20-oxa-4-azaheptacyclo[13.6.1.01,12.04,13.07,12.09,21.019,22]docosa-1
0,15(22),16,18-tetraen-18-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H35NO4/c1-4-5-9-24(2,30)22-17-8-13-28-14-12-26
-20-16-6-7-18(29)21(20)32-23(26)27(22,31-3)11-10-25(17,26)19(28)15-16/h6-7,10-
11,17,19,22-23,29-30H,4-5,8-9,12-15H2,1-3H3/t17-,19?,22-,23-,24-,25-,26+,27-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YRNWQXDPCCQSGA-NMARNSLISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.25660860"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H35NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(C)(C1C2CCN3CCC45C26C3CC7=C4C(=C(C=C7)O)OC5C1(C=C6)OC
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[C@](C)([C@H]1[C@H]2CCN3CC[C@]45[C@@]26C3CC7=C4C(=C(C=
C7)O)O[C@H]5[C@]1(C=C6)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 622, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.25660860"
}
},
count {
heavy-atom 32,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}