PC-Compounds ::= {
{
id {
id cid 54656706
},
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
},
element {
cl,
o,
o,
o,
o,
o,
n,
n,
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,
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,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
30,
11,
14,
15,
20,
17,
21,
29,
10,
17,
18,
21,
26,
50,
24,
29,
52,
11,
12,
34,
15,
35,
13,
36,
37,
14,
38,
39,
16,
40,
41,
42,
21,
43,
44,
19,
45,
46,
47,
20,
22,
23,
24,
48,
25,
49,
25,
51,
27,
28,
30,
53,
31,
54,
33,
32,
32,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 12,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 13,
below 40,
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
},
conformers {
{
x {
{ 28602, 10, -4 },
{ 8106, 10, -3 },
{ 107071, 10, -4 },
{ 110898, 10, -4 },
{ 54641, 10, -4 },
{ 149501, 10, -4 },
{ 97071, 10, -4 },
{ 46038, 10, -4 },
{ 140783, 10, -4 },
{ 9, 10, 0 },
{ 9, 10, 0 },
{ 8106, 10, -3 },
{ 72, 10, -1 },
{ 72, 10, -1 },
{ 97071, 10, -4 },
{ 63359, 10, -4 },
{ 107071, 10, -4 },
{ 93244, 10, -4 },
{ 114142, 10, -4 },
{ 114142, 10, -4 },
{ 54679, 10, -4 },
{ 123081, 10, -4 },
{ 123081, 10, -4 },
{ 132142, 10, -4 },
{ 132142, 10, -4 },
{ 37359, 10, -4 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 149462, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 2, 10, 0 },
{ 158103, 10, -4 },
{ 88955, 10, -4 },
{ 88955, 10, -4 },
{ 85106, 10, -4 },
{ 77124, 10, -4 },
{ 69909, 10, -4 },
{ 65891, 10, -4 },
{ 72036, 10, -4 },
{ 91702, 10, -4 },
{ 98676, 10, -4 },
{ 59392, 10, -4 },
{ 67362, 10, -4 },
{ 98972, 10, -4 },
{ 90871, 10, -4 },
{ 87516, 10, -4 },
{ 12301, 10, -3 },
{ 12301, 10, -3 },
{ 46062, 10, -4 },
{ 137499, 10, -4 },
{ 140759, 10, -4 },
{ 42678, 10, -4 },
{ 28742, 10, -4 },
{ 14681, 10, -4 },
{ 14619, 10, -4 },
{ 161224, 10, -4 },
{ 163461, 10, -4 },
{ 154983, 10, -4 }
},
y {
{ 17224, 10, -4 },
{ -12747, 10, -4 },
{ -14472, 10, -4 },
{ 18909, 10, -4 },
{ 2324, 10, -4 },
{ -7126, 10, -4 },
{ 967, 10, -3 },
{ -12709, 10, -4 },
{ 7841, 10, -4 },
{ 2599, 10, -4 },
{ -7401, 10, -4 },
{ 7946, 10, -4 },
{ 2807, 10, -4 },
{ -7609, 10, -4 },
{ -14472, 10, -4 },
{ -12642, 10, -4 },
{ 967, 10, -3 },
{ 18909, 10, -4 },
{ 2599, 10, -4 },
{ -7401, 10, -4 },
{ -7676, 10, -4 },
{ 7946, 10, -4 },
{ -12747, 10, -4 },
{ 2807, 10, -4 },
{ -7609, 10, -4 },
{ -7742, 10, -4 },
{ 2257, 10, -4 },
{ -12776, 10, -4 },
{ 2874, 10, -4 },
{ 7224, 10, -4 },
{ -7809, 10, -4 },
{ 2191, 10, -4 },
{ 7907, 10, -4 },
{ 11035, 10, -4 },
{ -15836, 10, -4 },
{ 12644, 10, -4 },
{ 12736, 10, -4 },
{ 8644, 10, -4 },
{ 1746, 10, -4 },
{ -13809, 10, -4 },
{ -17572, 10, -4 },
{ -20461, 10, -4 },
{ -17407, 10, -4 },
{ -17376, 10, -4 },
{ 21282, 10, -4 },
{ 24637, 10, -4 },
{ 16536, 10, -4 },
{ 14145, 10, -4 },
{ -18947, 10, -4 },
{ -18909, 10, -4 },
{ -1073, 10, -3 },
{ 14041, 10, -4 },
{ 5378, 10, -4 },
{ -18976, 10, -4 },
{ -1093, 10, -3 },
{ 527, 10, -3 },
{ 255, 10, -3 },
{ 11028, 10, -4 },
{ 13265, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
19,
19,
20,
22,
23,
24,
26,
26,
27,
28,
30,
31
},
aid2 {
34,
35,
16,
20,
22,
23,
24,
25,
25,
27,
28,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 737, 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 2
},
{
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 4
},
{
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 '00000371E07B38000400000000000000000000000000000000003460
80000000160000014000001E02100000000C3EE1982632C683C004008802255250008208002527
000888010E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E00400040020800000080008004
100000000000000000'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 "2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12
a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide"
},
{
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 "2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12
a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide"
},
{
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 "2-[(2R,4aS,12aS)-8-acet
amido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]
benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide"
},
{
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 "2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12
a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide"
},
{
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 "2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxidanylidene-2,3,
4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)et
hanamide"
},
{
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 "2-[(2R,4aS,12aS)-8-acetamido-6-keto-5-methyl-2,3,4,4a,12,1
2a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H26ClN3O5/c1-14(29)26-17-6-9-21-19(11-17)24(31
)28(2)20-8-7-18(33-22(20)13-32-21)12-23(30)27-16-5-3-4-15(25)10-16/h3-6,9-11,1
8,20,22H,7-8,12-13H2,1-2H3,(H,26,29)(H,27,30)/t18-,20+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NHIGZPDVFBORHG-KAGYGMCKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "471.1560986"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H26ClN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.9"
},
{
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)NC1=CC2=C(C=C1)OCC3C(CCC(O3)CC(=O)NC4=CC(=CC=C4)Cl)N
(C2=O)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)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NC4=
CC(=CC=C4)Cl)N(C2=O)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 { 97, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.1560986"
}
},
count {
heavy-atom 33,
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
}
}
}