PC-Compounds ::= {
{
id {
id cid 37459
},
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
},
element {
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
3,
47,
4,
8,
9,
5,
6,
7,
5,
11,
28,
29,
30,
13,
14,
15,
8,
31,
32,
33,
34,
10,
35,
36,
12,
16,
37,
12,
18,
17,
38,
39,
40,
41,
42,
43,
44,
45,
46,
20,
24,
19,
22,
23,
48,
21,
49,
50,
21,
25,
51,
52,
23,
53,
54,
26,
55,
27,
56,
27,
57,
58
},
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 5,
bottom 6,
below 7,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 5,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 16,
bottom 12,
below 37,
parity counterclockwise,
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
},
conformers {
{
x {
{ 41472, 10, -4 },
{ 31885, 10, -4 },
{ 3333, 10, -3 },
{ 4127, 10, -3 },
{ 42248, 10, -4 },
{ 29026, 10, -4 },
{ 23555, 10, -4 },
{ 22828, 10, -4 },
{ 31187, 10, -4 },
{ 39883, 10, -4 },
{ 49831, 10, -4 },
{ 48893, 10, -4 },
{ 24722, 10, -4 },
{ 2, 10, 0 },
{ 36036, 10, -4 },
{ 37658, 10, -4 },
{ 57902, 10, -4 },
{ 58405, 10, -4 },
{ 60127, 10, -4 },
{ 43893, 10, -4 },
{ 53893, 10, -4 },
{ 66585, 10, -4 },
{ 66838, 10, -4 },
{ 27335, 10, -4 },
{ 40237, 10, -4 },
{ 23455, 10, -4 },
{ 29949, 10, -4 },
{ 4897, 10, -3 },
{ 44856, 10, -4 },
{ 48236, 10, -4 },
{ 17389, 10, -4 },
{ 2186, 10, -3 },
{ 2035, 10, -3 },
{ 16804, 10, -4 },
{ 2871, 10, -3 },
{ 25163, 10, -4 },
{ 31995, 10, -4 },
{ 19126, 10, -4 },
{ 22054, 10, -4 },
{ 30319, 10, -4 },
{ 22668, 10, -4 },
{ 14404, 10, -4 },
{ 17332, 10, -4 },
{ 31615, 10, -4 },
{ 40382, 10, -4 },
{ 40458, 10, -4 },
{ 47114, 10, -4 },
{ 58492, 10, -4 },
{ 65714, 10, -4 },
{ 63993, 10, -4 },
{ 59479, 10, -4 },
{ 52513, 10, -4 },
{ 71861, 10, -4 },
{ 72274, 10, -4 },
{ 23526, 10, -4 },
{ 44158, 10, -4 },
{ 17321, 10, -4 },
{ 27706, 10, -4 }
},
y {
{ -30073, 10, -4 },
{ -2761, 10, -4 },
{ -24267, 10, -4 },
{ -728, 10, -3 },
{ -18086, 10, -4 },
{ -33293, 10, -4 },
{ -19559, 10, -4 },
{ -8734, 10, -4 },
{ 7632, 10, -4 },
{ 13366, 10, -4 },
{ -1346, 10, -4 },
{ 9028, 10, -4 },
{ -4232, 10, -3 },
{ -28989, 10, -4 },
{ -40425, 10, -4 },
{ 23116, 10, -4 },
{ 13366, 10, -4 },
{ -618, 10, -3 },
{ 23116, 10, -4 },
{ 30934, 10, -4 },
{ 30934, 10, -4 },
{ 8733, 10, -4 },
{ -1106, 10, -4 },
{ 24509, 10, -4 },
{ 40688, 10, -4 },
{ 34176, 10, -4 },
{ 4232, 10, -3 },
{ -10879, 10, -4 },
{ -23711, 10, -4 },
{ -16479, 10, -4 },
{ -1891, 10, -3 },
{ -25523, 10, -4 },
{ -305, 10, -3 },
{ -10202, 10, -4 },
{ 13316, 10, -4 },
{ 6164, 10, -4 },
{ 16533, 10, -4 },
{ -39651, 10, -4 },
{ -47916, 10, -4 },
{ -44988, 10, -4 },
{ -23393, 10, -4 },
{ -26321, 10, -4 },
{ -34586, 10, -4 },
{ -44771, 10, -4 },
{ -44847, 10, -4 },
{ -36079, 10, -4 },
{ -27501, 10, -4 },
{ -12379, 10, -4 },
{ 20426, 10, -4 },
{ 27963, 10, -4 },
{ 33624, 10, -4 },
{ 36979, 10, -4 },
{ 1199, 10, -3 },
{ -4088, 10, -4 },
{ 19618, 10, -4 },
{ 4549, 10, -3 },
{ 35076, 10, -4 },
{ 481, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
10,
11,
11,
12,
16,
16,
17,
18,
20,
22,
24,
25,
26
},
aid2 {
1,
28,
37,
12,
18,
17,
20,
24,
22,
23,
25,
23,
26,
27,
27
}
}
}
}
}
},
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 { 553, 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 2
},
{
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 1
},
{
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 1
},
{
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 '00000371E07A20000000000000000000000000000000000000003C78
81000600000000B14000001E00000800000F6CC198043200830002008002204200008200002000
0008880008048808202280911184600866800088880790C0F00F80000200001000000000040000
200000000000000000'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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.
016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol"
},
{
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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.
016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol"
},
{
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 "(1S,6S,8S)-6-tert-butyl-3-azap
entacyclo[11.8.1.03,8.09,22.016,21]docosa-9,1
1,13(22),16,18,20-hexaen-6-ol"
},
{
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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.
016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol"
},
{
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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.
016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol"
},
{
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 "(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.
016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-
7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/
t21-,22-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZZJYIKPMDIWRSN-HWBMXIPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.240564612"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H31NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)[C@@]1(CCN2C[C@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@@H
]2C1)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 235, 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 "361.240564612"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}