PC-Compounds ::= {
{
id {
id cid 44299148
},
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
},
element {
o,
o,
o,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
34,
34,
35
},
aid2 {
8,
10,
9,
31,
26,
8,
13,
17,
10,
14,
19,
11,
30,
44,
24,
26,
50,
9,
18,
11,
36,
12,
37,
12,
38,
39,
40,
14,
15,
16,
20,
21,
22,
23,
20,
25,
41,
42,
43,
23,
28,
27,
22,
24,
26,
29,
45,
46,
32,
47,
33,
48,
34,
49,
35,
51,
52,
53,
54,
55,
56,
57,
33,
58,
59,
35,
60,
61
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 4,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 11,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 5,
bottom 12,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 9,
bottom 12,
below 38,
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
},
conformers {
{
x {
{ 75253, 10, -4 },
{ 93271, 10, -4 },
{ 22501, 10, -4 },
{ 69273, 10, -4 },
{ 62433, 10, -4 },
{ 110179, 10, -4 },
{ 25826, 10, -4 },
{ 80031, 10, -4 },
{ 92748, 10, -4 },
{ 82619, 10, -4 },
{ 100519, 10, -4 },
{ 96936, 10, -4 },
{ 59425, 10, -4 },
{ 56005, 10, -4 },
{ 52853, 10, -4 },
{ 45776, 10, -4 },
{ 69003, 10, -4 },
{ 77443, 10, -4 },
{ 5584, 10, -3 },
{ 59733, 10, -4 },
{ 42582, 10, -4 },
{ 39019, 10, -4 },
{ 46436, 10, -4 },
{ 34406, 10, -4 },
{ 77162, 10, -4 },
{ 28672, 10, -4 },
{ 57979, 10, -4 },
{ 57995, 10, -4 },
{ 38535, 10, -4 },
{ 11725, 10, -3 },
{ 102181, 10, -4 },
{ 75644, 10, -4 },
{ 65988, 10, -4 },
{ 5025, 10, -3 },
{ 40454, 10, -4 },
{ 98412, 10, -4 },
{ 82351, 10, -4 },
{ 104668, 10, -4 },
{ 103014, 10, -4 },
{ 96745, 10, -4 },
{ 71454, 10, -4 },
{ 75838, 10, -4 },
{ 83432, 10, -4 },
{ 111783, 10, -4 },
{ 30413, 10, -4 },
{ 38703, 10, -4 },
{ 82919, 10, -4 },
{ 52171, 10, -4 },
{ 63884, 10, -4 },
{ 2, 10, 0 },
{ 32692, 10, -4 },
{ 121634, 10, -4 },
{ 121634, 10, -4 },
{ 112866, 10, -4 },
{ 99366, 10, -4 },
{ 107705, 10, -4 },
{ 104996, 10, -4 },
{ 80486, 10, -4 },
{ 65009, 10, -4 },
{ 5147, 10, -3 },
{ 35769, 10, -4 }
},
y {
{ 23172, 10, -4 },
{ -14246, 10, -4 },
{ 618, 10, -3 },
{ -6474, 10, -4 },
{ 1232, 10, -3 },
{ -555, 10, -4 },
{ -11645, 10, -4 },
{ 3687, 10, -4 },
{ -426, 10, -3 },
{ 13346, 10, -4 },
{ 2034, 10, -4 },
{ 11369, 10, -4 },
{ -4737, 10, -4 },
{ 466, 10, -3 },
{ -12819, 10, -4 },
{ 6626, 10, -4 },
{ -16408, 10, -4 },
{ -5972, 10, -4 },
{ 19757, 10, -4 },
{ -1999, 10, -3 },
{ -11089, 10, -4 },
{ -1301, 10, -4 },
{ 16543, 10, -4 },
{ -17443, 10, -4 },
{ -2278, 10, -3 },
{ -1689, 10, -4 },
{ -30193, 10, -4 },
{ 29882, 10, -4 },
{ 23231, 10, -4 },
{ 6516, 10, -4 },
{ -18786, 10, -4 },
{ -3302, 10, -3 },
{ -36751, 10, -4 },
{ 36751, 10, -4 },
{ 33403, 10, -4 },
{ -6781, 10, -4 },
{ 7152, 10, -4 },
{ 6641, 10, -4 },
{ 12593, 10, -4 },
{ 17566, 10, -4 },
{ -4368, 10, -4 },
{ -11961, 10, -4 },
{ -7577, 10, -4 },
{ -6543, 10, -4 },
{ -22187, 10, -4 },
{ -21912, 10, -4 },
{ -20478, 10, -4 },
{ -3236, 10, -3 },
{ 3182, 10, -3 },
{ -13766, 10, -4 },
{ 21157, 10, -4 },
{ 2132, 10, -4 },
{ 109, 10, -2 },
{ 109, 10, -2 },
{ -2431, 10, -3 },
{ -216, 10, -2 },
{ -13262, 10, -4 },
{ -36892, 10, -4 },
{ -42873, 10, -4 },
{ 4283, 10, -3 },
{ 37463, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
9,
10,
11,
13,
13,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
23,
25,
27,
28,
29,
32,
34
},
aid2 {
13,
17,
14,
19,
18,
2,
12,
6,
14,
15,
16,
20,
21,
22,
23,
20,
25,
23,
28,
27,
22,
29,
32,
33,
34,
35,
33,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 901, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371E07BB000000000000000000000000000000162C580003460
C1000580000058B1FE00001E00100000000C3CE19E0632C0F3CC1400A803257254008280242512
2008D8A13874D80B60F2C0D5919F2108669600DAC907FCD9C39EC8000240001200209000048000
240040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R,4R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,1
7-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,
12,14,19,21,23,25,27-nonaen-16-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R,4R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,1
7-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,
12,14,19,21,23,25,27-nonaen-16-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R,4R)-3-methoxy-2-methyl-4-(meth
ylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonac
osa-8,10,12,14,19,21,23,25,27-nonaen-16-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R,4R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,1
7-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,
12,14,19,21,23,25,27-nonaen-16-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R,4R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,1
7-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,
12,14,19,21,23,25,27-nonaen-16-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R,4R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,1
7-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,
12,14,19,21,23,25,27-nonaen-16-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-1
8-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(2
2)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HKSZLNNOFSGOKW-ZGQXJOJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "466.20049070"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H26N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "466.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C
NC6=O)NC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@]12[C@@H]([C@@H](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=C
C=C8N2C7=C53)CNC6=O)NC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 694, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "466.20049070"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}