PC-Compounds ::= {
{
id {
id cid 44566630
},
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
},
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,
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,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
20,
20,
21,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
22,
27,
18,
19,
27,
9,
20,
25,
8,
9,
11,
14,
8,
10,
15,
16,
13,
29,
10,
30,
19,
31,
12,
18,
32,
20,
21,
24,
17,
33,
34,
22,
35,
36,
18,
37,
38,
23,
39,
40,
19,
23,
41,
42,
43,
22,
44,
45,
46,
26,
47,
48,
49,
50,
51,
52,
53,
54,
28,
55,
56,
57
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 9,
bottom 11,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 15,
bottom 10,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 13,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 6,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 9,
bottom 19,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 12,
bottom 18,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 21,
bottom 20,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 13,
top 23,
bottom 19,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 21,
bottom 14,
below 46,
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
},
conformers {
{
x {
{ 36123, 10, -4 },
{ 4122, 10, -3 },
{ 78206, 10, -4 },
{ 2, 10, 0 },
{ 57662, 10, -4 },
{ 52241, 10, -4 },
{ 65137, 10, -4 },
{ 5623, 10, -3 },
{ 61446, 10, -4 },
{ 67185, 10, -4 },
{ 46502, 10, -4 },
{ 374, 10, -2 },
{ 75048, 10, -4 },
{ 48878, 10, -4 },
{ 56844, 10, -4 },
{ 71884, 10, -4 },
{ 82728, 10, -4 },
{ 4855, 10, -3 },
{ 7598, 10, -3 },
{ 4273, 10, -3 },
{ 34038, 10, -4 },
{ 39777, 10, -4 },
{ 8068, 10, -3 },
{ 31166, 10, -4 },
{ 62689, 10, -4 },
{ 8801, 10, -3 },
{ 26235, 10, -4 },
{ 22582, 10, -4 },
{ 52542, 10, -4 },
{ 6754, 10, -3 },
{ 71063, 10, -4 },
{ 40721, 10, -4 },
{ 79202, 10, -4 },
{ 74354, 10, -4 },
{ 48724, 10, -4 },
{ 54956, 10, -4 },
{ 60709, 10, -4 },
{ 52978, 10, -4 },
{ 74713, 10, -4 },
{ 66942, 10, -4 },
{ 9085, 10, -3 },
{ 36757, 10, -4 },
{ 43108, 10, -4 },
{ 28747, 10, -4 },
{ 29935, 10, -4 },
{ 43642, 10, -4 },
{ 36013, 10, -4 },
{ 273, 10, -2 },
{ 26318, 10, -4 },
{ 5733, 10, -3 },
{ 65806, 10, -4 },
{ 68049, 10, -4 },
{ 93935, 10, -4 },
{ 86631, 10, -4 },
{ 1681, 10, -3 },
{ 20316, 10, -4 },
{ 28353, 10, -4 }
},
y {
{ -17485, 10, -4 },
{ 24736, 10, -4 },
{ -3502, 10, -4 },
{ -11157, 10, -4 },
{ -4838, 10, -4 },
{ 1764, 10, -4 },
{ 17934, 10, -4 },
{ 12344, 10, -4 },
{ 1764, 10, -4 },
{ 8961, 10, -4 },
{ 8961, 10, -4 },
{ 7589, 10, -4 },
{ 15821, 10, -4 },
{ -6804, 10, -4 },
{ 21928, 10, -4 },
{ 24195, 10, -4 },
{ 12508, 10, -4 },
{ 17934, 10, -4 },
{ 6248, 10, -4 },
{ -2588, 10, -4 },
{ -979, 10, -4 },
{ -8176, 10, -4 },
{ 21482, 10, -4 },
{ 15407, 10, -4 },
{ -13483, 10, -4 },
{ 28284, 10, -4 },
{ -18975, 10, -4 },
{ -28284, 10, -4 },
{ 20002, 10, -4 },
{ -4161, 10, -4 },
{ 1397, 10, -4 },
{ 15192, 10, -4 },
{ 20424, 10, -4 },
{ 966, 10, -3 },
{ -13002, 10, -4 },
{ -8033, 10, -4 },
{ 26776, 10, -4 },
{ 26776, 10, -4 },
{ 29712, 10, -4 },
{ 27939, 10, -4 },
{ 10003, 10, -4 },
{ -4252, 10, -4 },
{ -8777, 10, -4 },
{ 2253, 10, -4 },
{ -5628, 10, -4 },
{ -13023, 10, -4 },
{ 19273, 10, -4 },
{ 20255, 10, -4 },
{ 11542, 10, -4 },
{ -166, 10, -2 },
{ -18842, 10, -4 },
{ -10366, 10, -4 },
{ 26456, 10, -4 },
{ 34328, 10, -4 },
{ -26019, 10, -4 },
{ -34055, 10, -4 },
{ -30549, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
6,
7,
8,
9,
10,
11,
12,
17,
22
},
aid2 {
14,
15,
29,
30,
31,
32,
24,
41,
1
}
}
}
}
}
},
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 { 865, 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 0
},
{
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 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 "2021.05.07"
},
value binary '00000371E07A38000000000000000000000000000001800000003C60
C1830600160058C00000001E00000000000F3CE18006020803000400880280D208000000002000
0000000108000800001A008100060000048000800001BCCFF0FF8000000000000000C000060000
200001200009000000'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,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylen
e-10,16-dioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl]
acetate"
},
{
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 "acetic acid
[(1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylene-10,16-dioxo-7-aza
hexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] ester"
},
{
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,3S,5R,8R,9S,11S
,14R,17R,18R)-5,7-dimethyl-12-methylidene-10,16-dioxo
-7-azahexacyclo[9.6.2.01,8.05,17.09,14.0
14,18]nonadecan-3-yl] acetate"
},
{
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,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylid
ene-10,16-dioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl]
acetate"
},
{
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,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylid
ene-10,16-bis(oxidanylidene)-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nona
decan-3-yl] ethanoate"
},
{
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 "acetic acid
[(1R,3S,5R,8R,9S,11S,14R,17R,18R)-10,16-diketo-5,7-dimethyl-12-methylene-7-az
ahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2
)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5
-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CKNLFSFBGRRFCB-OETVPYRWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "383.20965841"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1CC2(CN(C3C4C(=O)C5CC6C3(C1)C2C(=O)CC64CC5=C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)O[C@H]1C[C@]2(CN([C@@H]3[C@H]4C(=O)[C@H]5C[C@H]6[C@]
3(C1)[C@@H]2C(=O)C[C@]64CC5=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 "2021.05.07"
},
value fval { 637, 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 "383.20965841"
}
},
count {
heavy-atom 28,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}