PC-Compounds ::= {
{
id {
id cid 42601330
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
17,
23,
23,
24,
60,
5,
8,
10,
12,
6,
11,
31,
7,
16,
18,
13,
14,
32,
9,
33,
34,
15,
17,
21,
13,
35,
36,
15,
37,
38,
17,
39,
40,
41,
42,
19,
22,
23,
43,
44,
20,
45,
46,
47,
48,
49,
20,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
25,
61,
62,
26,
27,
28,
63,
29,
64,
30,
65,
30,
66,
67
},
order {
double,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 10,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 11,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 16,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 13,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 17,
bottom 15,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 22,
bottom 19,
below 23,
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
},
conformers {
{
x {
{ 119031, 10, -4 },
{ 69998, 10, -4 },
{ 54922, 10, -4 },
{ 9696, 10, -3 },
{ 88275, 10, -4 },
{ 792, 10, -2 },
{ 79172, 10, -4 },
{ 96715, 10, -4 },
{ 103476, 10, -4 },
{ 97172, 10, -4 },
{ 86735, 10, -4 },
{ 10625, 10, -3 },
{ 88218, 10, -4 },
{ 69845, 10, -4 },
{ 935, 10, -2 },
{ 69904, 10, -4 },
{ 10915, 10, -3 },
{ 79227, 10, -4 },
{ 60422, 10, -4 },
{ 60451, 10, -4 },
{ 106375, 10, -4 },
{ 74921, 10, -4 },
{ 64922, 10, -4 },
{ 49999, 10, -4 },
{ 39999, 10, -4 },
{ 34923, 10, -4 },
{ 35076, 10, -4 },
{ 24923, 10, -4 },
{ 25076, 10, -4 },
{ 2, 10, 0 },
{ 9338, 10, -3 },
{ 79226, 10, -4 },
{ 92972, 10, -4 },
{ 90858, 10, -4 },
{ 99381, 10, -4 },
{ 103258, 10, -4 },
{ 83217, 10, -4 },
{ 80975, 10, -4 },
{ 107205, 10, -4 },
{ 112435, 10, -4 },
{ 84269, 10, -4 },
{ 92251, 10, -4 },
{ 95298, 10, -4 },
{ 88115, 10, -4 },
{ 73962, 10, -4 },
{ 6598, 10, -3 },
{ 85427, 10, -4 },
{ 79244, 10, -4 },
{ 73027, 10, -4 },
{ 54316, 10, -4 },
{ 58315, 10, -4 },
{ 58376, 10, -4 },
{ 5434, 10, -3 },
{ 112309, 10, -4 },
{ 108173, 10, -4 },
{ 100442, 10, -4 },
{ 6958, 10, -3 },
{ 78069, 10, -4 },
{ 80263, 10, -4 },
{ 51775, 10, -4 },
{ 48976, 10, -4 },
{ 55843, 10, -4 },
{ 37975, 10, -4 },
{ 38223, 10, -4 },
{ 21776, 10, -4 },
{ 22024, 10, -4 },
{ 138, 10, -2 }
},
y {
{ 2052, 10, -3 },
{ -27727, 10, -4 },
{ -192, 10, -2 },
{ 571, 10, -3 },
{ 10667, 10, -4 },
{ 5553, 10, -4 },
{ -4863, 10, -4 },
{ 17524, 10, -4 },
{ 27214, 10, -4 },
{ -4704, 10, -4 },
{ 20548, 10, -4 },
{ 941, 10, -3 },
{ -10026, 10, -4 },
{ -10407, 10, -4 },
{ 27912, 10, -4 },
{ 11148, 10, -4 },
{ 1898, 10, -3 },
{ 15553, 10, -4 },
{ -5029, 10, -4 },
{ 5821, 10, -4 },
{ 36785, 10, -4 },
{ -19023, 10, -4 },
{ -19111, 10, -4 },
{ -27904, 10, -4 },
{ -27992, 10, -4 },
{ -19376, 10, -4 },
{ -36696, 10, -4 },
{ -19465, 10, -4 },
{ -36785, 10, -4 },
{ -28169, 10, -4 },
{ 14185, 10, -4 },
{ -11063, 10, -4 },
{ 22467, 10, -4 },
{ 15489, 10, -4 },
{ -10497, 10, -4 },
{ -3519, 10, -4 },
{ 25653, 10, -4 },
{ 18254, 10, -4 },
{ 3284, 10, -4 },
{ 8977, 10, -4 },
{ -14806, 10, -4 },
{ -14735, 10, -4 },
{ 33846, 10, -4 },
{ 30985, 10, -4 },
{ 15834, 10, -4 },
{ 15948, 10, -4 },
{ 15536, 10, -4 },
{ 21753, 10, -4 },
{ 1557, 10, -3 },
{ -3951, 10, -4 },
{ -1086, 10, -3 },
{ 11664, 10, -4 },
{ 4777, 10, -4 },
{ 34987, 10, -4 },
{ 42718, 10, -4 },
{ 38583, 10, -4 },
{ -2217, 10, -3 },
{ -24364, 10, -4 },
{ -15875, 10, -4 },
{ -13858, 10, -4 },
{ -34019, 10, -4 },
{ -29973, 10, -4 },
{ -1398, 10, -3 },
{ -42038, 10, -4 },
{ -14123, 10, -4 },
{ -42181, 10, -4 },
{ -28224, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
9,
14,
25,
25,
26,
27,
28,
29
},
aid2 {
10,
11,
18,
13,
21,
22,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 726, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 '00000371F07A30000000000000000000000000000001800000003060
C1800600000000C10000001E00100000000F04C19804320082C000008802A15210008200002000
000888810804880820328091118420086086008888071888C08F80000000000000008000040000
200001000000000000'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 "(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxo-tetracyclo
[11.2.1.01,10.04,9]hexadecane-5-carboxamide"
},
{
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 "(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-N-(phenylmethyl)-5-
tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxamide"
},
{
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 "(1R,5R,9S,13S)-N-benzyl
-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hex
adecane-5-carboxamide"
},
{
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 "(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[
11.2.1.01,10.04,9]hexadecane-5-carboxamide"
},
{
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 "(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxidanylidene-N-(phenyl
methyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide"
},
{
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 "(1R,5R,9S,13S)-N-benzyl-14-keto-5,9,13-trimethyl-tetracycl
o[11.2.1.01,10.04,9]hexadecane-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H37NO2/c1-24-14-10-21-25(2)12-7-13-26(3,23(30)
28-17-19-8-5-4-6-9-19)20(25)11-15-27(21,18-24)16-22(24)29/h4-6,8-9,20-21H,7,10
-18H2,1-3H3,(H,28,30)/t20?,21?,24-,25+,26+,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XXTWNNJUTAYEDM-HLJXVDICSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 56, 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 "407.282429423"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H37NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)NCC5=CC=CC=C5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CCC3[C@@]4(CCC[C@@](C4CC[C@@]3(C1)CC2=O)(C)C(=O)NCC
5=CC=CC=C5)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 462, 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 "407.282429423"
}
},
count {
heavy-atom 30,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}