PC-Compounds ::= {
{
id {
id cid 5361881
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
17,
17,
18,
18,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
11,
48,
16,
21,
19,
20,
21,
9,
14,
43,
7,
8,
9,
33,
10,
13,
34,
12,
35,
36,
15,
37,
11,
38,
39,
12,
40,
41,
42,
14,
16,
17,
44,
45,
46,
18,
19,
47,
19,
49,
22,
23,
50,
25,
24,
51,
52,
53,
54,
55,
26,
56,
57,
58,
59,
60,
27,
61,
62,
28,
29,
30,
63,
31,
64,
32,
65,
32,
66,
67
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 9,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 15,
bottom 6,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 12,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 22,
bottom 23,
below 50,
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,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 124762, 10, -4 },
{ 98496, 10, -4 },
{ 80679, 10, -4 },
{ 81177, 10, -4 },
{ 11598, 10, -3 },
{ 124641, 10, -4 },
{ 11598, 10, -3 },
{ 133741, 10, -4 },
{ 124641, 10, -4 },
{ 11582, 10, -3 },
{ 1248, 10, -2 },
{ 133821, 10, -4 },
{ 10732, 10, -3 },
{ 10732, 10, -3 },
{ 133301, 10, -4 },
{ 98381, 10, -4 },
{ 98381, 10, -4 },
{ 8932, 10, -3 },
{ 8932, 10, -3 },
{ 72, 10, -1 },
{ 89894, 10, -4 },
{ 63359, 10, -4 },
{ 71961, 10, -4 },
{ 54679, 10, -4 },
{ 9001, 10, -3 },
{ 46038, 10, -4 },
{ 37359, 10, -4 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 2, 10, 0 },
{ 131969, 10, -4 },
{ 123309, 10, -4 },
{ 135786, 10, -4 },
{ 139857, 10, -4 },
{ 124641, 10, -4 },
{ 11364, 10, -3 },
{ 109728, 10, -4 },
{ 130164, 10, -4 },
{ 139921, 10, -4 },
{ 135956, 10, -4 },
{ 11598, 10, -3 },
{ 130201, 10, -4 },
{ 13867, 10, -3 },
{ 136401, 10, -4 },
{ 98452, 10, -4 },
{ 130119, 10, -4 },
{ 83963, 10, -4 },
{ 72024, 10, -4 },
{ 59392, 10, -4 },
{ 67362, 10, -4 },
{ 78161, 10, -4 },
{ 71937, 10, -4 },
{ 65761, 10, -4 },
{ 58646, 10, -4 },
{ 50676, 10, -4 },
{ 9621, 10, -3 },
{ 90082, 10, -4 },
{ 8381, 10, -3 },
{ 42071, 10, -4 },
{ 50042, 10, -4 },
{ 42678, 10, -4 },
{ 28742, 10, -4 },
{ 28617, 10, -4 },
{ 14681, 10, -4 },
{ 14619, 10, -4 }
},
y {
{ 24386, 10, -4 },
{ 9039, 10, -4 },
{ -21548, 10, -4 },
{ 924, 10, -3 },
{ -21307, 10, -4 },
{ -6307, 10, -4 },
{ -1307, 10, -4 },
{ -1238, 10, -4 },
{ -16307, 10, -4 },
{ 9108, 10, -4 },
{ 14386, 10, -4 },
{ 9178, 10, -4 },
{ -6307, 10, -4 },
{ -16307, 10, -4 },
{ -21307, 10, -4 },
{ -96, 10, -3 },
{ -21653, 10, -4 },
{ -6098, 10, -4 },
{ -16515, 10, -4 },
{ -16582, 10, -4 },
{ 14139, 10, -4 },
{ -21615, 10, -4 },
{ -6582, 10, -4 },
{ -16648, 10, -4 },
{ 24138, 10, -4 },
{ -21682, 10, -4 },
{ -16715, 10, -4 },
{ -6715, 10, -4 },
{ -21748, 10, -4 },
{ -1749, 10, -4 },
{ -16782, 10, -4 },
{ -6782, 10, -4 },
{ -10613, 10, -4 },
{ 3, 10, -1 },
{ -7091, 10, -4 },
{ -224, 10, -4 },
{ -22507, 10, -4 },
{ 14912, 10, -4 },
{ 7953, 10, -4 },
{ 17496, 10, -4 },
{ 807, 10, -3 },
{ 14998, 10, -4 },
{ -27507, 10, -4 },
{ -26676, 10, -4 },
{ -24407, 10, -4 },
{ -15937, 10, -4 },
{ -27853, 10, -4 },
{ 27507, 10, -4 },
{ -2978, 10, -4 },
{ -22782, 10, -4 },
{ -2638, 10, -3 },
{ -26349, 10, -4 },
{ -6558, 10, -4 },
{ -382, 10, -4 },
{ -6606, 10, -4 },
{ -11884, 10, -4 },
{ -11914, 10, -4 },
{ 24067, 10, -4 },
{ 30338, 10, -4 },
{ 2421, 10, -3 },
{ -26446, 10, -4 },
{ -26416, 10, -4 },
{ -3594, 10, -4 },
{ -27948, 10, -4 },
{ 4451, 10, -4 },
{ -19902, 10, -4 },
{ -3703, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
11,
13,
13,
14,
16,
17,
18,
20,
27,
27,
28,
29,
30,
31
},
aid2 {
33,
34,
15,
1,
14,
16,
17,
18,
19,
19,
3,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 607, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 8
},
{
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 '00000371F07A38000000000000000000000000000000000000003C60
C1000000000000B14000001E00100800000D3CE1980632CE82C00600880224D248008208002122
000888800E6C880C3722C4B19B867A28E7D01DC8E80790F0FF0EA000000A000A00004000021400
340000000000000000'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 "[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-[(1R)-1-methyl-4-ph
enyl-butoxy]-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7
,8,9,10,10a-octahydrophenanthridin-1-yl] ester"
},
{
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 "[(6S,6aR,9R,10aR
)-9-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,
9,10,10a-octahydrophenanthridin-1-yl] acetate"
},
{
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 "[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-[(2R)-5-phenylpenta
n-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate"
},
{
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 "[(6S,6aR,9R,10aR)-6-methyl-9-oxidanyl-3-[(2R)-5-phenylpent
an-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] ethanoate"
},
{
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 "acetic acid
[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-[(1R)-1-methyl-4-phenyl-butoxy]-5,6,6a
,7,8,9,10,10a-octahydrophenanthridin-1-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-
25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,2
1,23-24,28,30H,7-8,11-14H2,1-3H3/t17-,18+,21-,23+,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FFVXQGMUHIJQAO-BFKQJKLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 55, 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 "437.25660860"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H35NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C2CCC(CC2C3=C(N1)C=C(C=C3OC(=O)C)OC(C)CCCC4=CC=CC=C4)O"
},
{
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]1[C@@H]2CC[C@H](C[C@H]2C3=C(N1)C=C(C=C3OC(=O)C)O[C@H
](C)CCCC4=CC=CC=C4)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 { 678, 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 "437.25660860"
}
},
count {
heavy-atom 32,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}