PC-Compounds ::= {
{
id {
id cid 65727
},
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,
68,
69,
70,
71,
72
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
29
},
aid2 {
28,
72,
6,
12,
18,
4,
5,
11,
15,
6,
9,
30,
7,
8,
31,
8,
32,
10,
16,
33,
34,
35,
12,
19,
36,
13,
14,
37,
13,
38,
39,
17,
40,
41,
42,
20,
22,
25,
43,
44,
45,
24,
46,
47,
23,
48,
49,
21,
50,
51,
52,
53,
54,
24,
26,
23,
29,
55,
27,
56,
57,
58,
59,
60,
61,
62,
63,
28,
64,
65,
28,
66,
67,
68,
69,
70,
71
},
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 11,
bottom 5,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 6,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 8,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 8,
bottom 4,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 10,
bottom 16,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 12,
bottom 19,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 14,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 9,
bottom 17,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 22,
bottom 20,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 29,
bottom 23,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 27,
bottom 26,
below 68,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 101703, 10, -4 },
{ 3763, 10, -3 },
{ 48304, 10, -4 },
{ 40934, 10, -4 },
{ 56964, 10, -4 },
{ 44985, 10, -4 },
{ 65625, 10, -4 },
{ 54872, 10, -4 },
{ 3111, 10, -3 },
{ 65625, 10, -4 },
{ 48304, 10, -4 },
{ 29072, 10, -4 },
{ 56964, 10, -4 },
{ 74564, 10, -4 },
{ 39644, 10, -4 },
{ 74564, 10, -4 },
{ 20079, 10, -4 },
{ 37789, 10, -4 },
{ 24399, 10, -4 },
{ 83625, 10, -4 },
{ 28914, 10, -4 },
{ 74313, 10, -4 },
{ 2, 10, 0 },
{ 83625, 10, -4 },
{ 65866, 10, -4 },
{ 93063, 10, -4 },
{ 83625, 10, -4 },
{ 93063, 10, -4 },
{ 28953, 10, -4 },
{ 37453, 10, -4 },
{ 63834, 10, -4 },
{ 48432, 10, -4 },
{ 65559, 10, -4 },
{ 54863, 10, -4 },
{ 61037, 10, -4 },
{ 25124, 10, -4 },
{ 73018, 10, -4 },
{ 46184, 10, -4 },
{ 42198, 10, -4 },
{ 2223, 10, -3 },
{ 6095, 10, -3 },
{ 52979, 10, -4 },
{ 42744, 10, -4 },
{ 34274, 10, -4 },
{ 36544, 10, -4 },
{ 70518, 10, -4 },
{ 785, 10, -2 },
{ 18034, 10, -4 },
{ 13963, 10, -4 },
{ 39969, 10, -4 },
{ 4388, 10, -3 },
{ 28996, 10, -4 },
{ 20239, 10, -4 },
{ 19802, 10, -4 },
{ 23551, 10, -4 },
{ 72088, 10, -4 },
{ 68231, 10, -4 },
{ 139, 10, -2 },
{ 17864, 10, -4 },
{ 88982, 10, -4 },
{ 68924, 10, -4 },
{ 60472, 10, -4 },
{ 62807, 10, -4 },
{ 95153, 10, -4 },
{ 99171, 10, -4 },
{ 87561, 10, -4 },
{ 79579, 10, -4 },
{ 93027, 10, -4 },
{ 22753, 10, -4 },
{ 28977, 10, -4 },
{ 35153, 10, -4 },
{ 10168, 10, -3 }
},
y {
{ 3655, 10, -3 },
{ -17242, 10, -4 },
{ 5106, 10, -4 },
{ -1565, 10, -4 },
{ 106, 10, -4 },
{ -10643, 10, -4 },
{ 5106, 10, -4 },
{ -9612, 10, -4 },
{ -2632, 10, -4 },
{ 15106, 10, -4 },
{ 15106, 10, -4 },
{ -12301, 10, -4 },
{ 20106, 10, -4 },
{ 20452, 10, -4 },
{ 10106, 10, -4 },
{ -241, 10, -4 },
{ -1731, 10, -3 },
{ -27534, 10, -4 },
{ 4782, 10, -4 },
{ 15314, 10, -4 },
{ -3275, 10, -3 },
{ 313, 10, -2 },
{ -27603, 10, -4 },
{ 4898, 10, -4 },
{ 25386, 10, -4 },
{ 20666, 10, -4 },
{ 36869, 10, -4 },
{ 31516, 10, -4 },
{ -4275, 10, -3 },
{ 619, 10, -3 },
{ -4899, 10, -4 },
{ -18412, 10, -4 },
{ -3394, 10, -4 },
{ -15812, 10, -4 },
{ -10273, 10, -4 },
{ -425, 10, -3 },
{ 10913, 10, -4 },
{ 20932, 10, -4 },
{ 14029, 10, -4 },
{ -7258, 10, -4 },
{ 24855, 10, -4 },
{ 24855, 10, -4 },
{ 15475, 10, -4 },
{ 13206, 10, -4 },
{ 4737, 10, -4 },
{ -4939, 10, -4 },
{ -5031, 10, -4 },
{ -11457, 10, -4 },
{ -18324, 10, -4 },
{ -33338, 10, -4 },
{ -2638, 10, -3 },
{ 8943, 10, -4 },
{ 9379, 10, -4 },
{ 622, 10, -4 },
{ -3586, 10, -3 },
{ 37087, 10, -4 },
{ 30098, 10, -4 },
{ -26495, 10, -4 },
{ -33424, 10, -4 },
{ 1777, 10, -4 },
{ 30779, 10, -4 },
{ 28444, 10, -4 },
{ 19992, 10, -4 },
{ 1483, 10, -3 },
{ 21727, 10, -4 },
{ 41659, 10, -4 },
{ 41567, 10, -4 },
{ 37716, 10, -4 },
{ -42774, 10, -4 },
{ -4895, 10, -3 },
{ -42726, 10, -4 },
{ 4275, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
3,
4,
5,
6,
7,
9,
10,
12,
14,
21,
28
},
aid2 {
15,
30,
31,
32,
33,
19,
37,
40,
25,
29,
1
}
}
}
}
}
},
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 { 715, 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 0
},
{
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 '00000371F07A20000000000000000000000000000001E20000003C60
81000000160078800000001E00000800000F3CE180060200030002008002204200000000002000
0000080008000800100200810004400004C00088000390C0F00F8000000000000000C000040000
200001200009000000'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,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tet
ramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-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,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tet
ramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-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,2S,7S,10R,11S,14
S,15R,16S,17R,20S,23S)-10,14,16,20-tetr
amethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23<
/SUP>.017,22]tetracos-4-en-7-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,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tet
ramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-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,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tet
ramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-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,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tet
ramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-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/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-2
2-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,
7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JVKYZPBMZPJNAJ-OQFNDJACSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 61, 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 "397.334464995"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H43NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "397.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C"
},
{
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@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[
C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C"
},
{
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 "397.334464995"
}
},
count {
heavy-atom 29,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}