PC-Compounds ::= {
{
id {
id cid 60184666
},
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
},
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,
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
}
},
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,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35
},
aid2 {
33,
11,
14,
15,
21,
17,
20,
29,
10,
17,
18,
20,
26,
51,
24,
29,
58,
11,
12,
36,
15,
37,
13,
38,
39,
14,
40,
41,
16,
42,
43,
44,
20,
45,
46,
19,
47,
48,
49,
21,
22,
23,
24,
50,
25,
52,
25,
53,
27,
54,
55,
28,
56,
57,
59,
60,
61,
30,
31,
32,
33,
62,
34,
63,
35,
35,
64,
65
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 12,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 13,
below 42,
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
},
conformers {
{
x {
{ 184065, 10, -4 },
{ 81022, 10, -4 },
{ 107032, 10, -4 },
{ 110859, 10, -4 },
{ 54602, 10, -4 },
{ 149462, 10, -4 },
{ 97032, 10, -4 },
{ 46, 10, -1 },
{ 140744, 10, -4 },
{ 89961, 10, -4 },
{ 89961, 10, -4 },
{ 81022, 10, -4 },
{ 71961, 10, -4 },
{ 71961, 10, -4 },
{ 97032, 10, -4 },
{ 6332, 10, -3 },
{ 107032, 10, -4 },
{ 93206, 10, -4 },
{ 114103, 10, -4 },
{ 54641, 10, -4 },
{ 114103, 10, -4 },
{ 123043, 10, -4 },
{ 123043, 10, -4 },
{ 132103, 10, -4 },
{ 132103, 10, -4 },
{ 3732, 10, -3 },
{ 2868, 10, -3 },
{ 2, 10, 0 },
{ 149424, 10, -4 },
{ 158065, 10, -4 },
{ 166744, 10, -4 },
{ 158026, 10, -4 },
{ 175385, 10, -4 },
{ 166667, 10, -4 },
{ 175347, 10, -4 },
{ 88917, 10, -4 },
{ 88917, 10, -4 },
{ 85068, 10, -4 },
{ 77086, 10, -4 },
{ 69871, 10, -4 },
{ 65853, 10, -4 },
{ 71997, 10, -4 },
{ 91663, 10, -4 },
{ 98637, 10, -4 },
{ 59353, 10, -4 },
{ 67324, 10, -4 },
{ 98934, 10, -4 },
{ 90833, 10, -4 },
{ 87477, 10, -4 },
{ 122971, 10, -4 },
{ 46024, 10, -4 },
{ 122971, 10, -4 },
{ 137461, 10, -4 },
{ 41287, 10, -4 },
{ 33317, 10, -4 },
{ 24712, 10, -4 },
{ 32683, 10, -4 },
{ 14072, 10, -3 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 166768, 10, -4 },
{ 152645, 10, -4 },
{ 166643, 10, -4 },
{ 180704, 10, -4 }
},
y {
{ 992, 10, -4 },
{ -14763, 10, -4 },
{ -16488, 10, -4 },
{ 16893, 10, -4 },
{ 308, 10, -4 },
{ -9142, 10, -4 },
{ 7654, 10, -4 },
{ -14725, 10, -4 },
{ 5825, 10, -4 },
{ 583, 10, -4 },
{ -9417, 10, -4 },
{ 593, 10, -3 },
{ 791, 10, -4 },
{ -9625, 10, -4 },
{ -16488, 10, -4 },
{ -14658, 10, -4 },
{ 7654, 10, -4 },
{ 16893, 10, -4 },
{ 583, 10, -4 },
{ -9692, 10, -4 },
{ -9417, 10, -4 },
{ 593, 10, -3 },
{ -14763, 10, -4 },
{ 791, 10, -4 },
{ -9625, 10, -4 },
{ -9758, 10, -4 },
{ -14792, 10, -4 },
{ -9825, 10, -4 },
{ 858, 10, -4 },
{ 5892, 10, -4 },
{ 925, 10, -4 },
{ 15892, 10, -4 },
{ 5958, 10, -4 },
{ 20925, 10, -4 },
{ 15958, 10, -4 },
{ 9019, 10, -4 },
{ -17852, 10, -4 },
{ 10628, 10, -4 },
{ 1072, 10, -3 },
{ 6628, 10, -4 },
{ -269, 10, -4 },
{ -15825, 10, -4 },
{ -19588, 10, -4 },
{ -22476, 10, -4 },
{ -19423, 10, -4 },
{ -19392, 10, -4 },
{ 19266, 10, -4 },
{ 22621, 10, -4 },
{ 14521, 10, -4 },
{ 1213, 10, -3 },
{ -20925, 10, -4 },
{ -20963, 10, -4 },
{ -12746, 10, -4 },
{ -4994, 10, -4 },
{ -5024, 10, -4 },
{ -19556, 10, -4 },
{ -19526, 10, -4 },
{ 12025, 10, -4 },
{ -4444, 10, -4 },
{ -6746, 10, -4 },
{ -15206, 10, -4 },
{ -5275, 10, -4 },
{ 18971, 10, -4 },
{ 27125, 10, -4 },
{ 19079, 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,
21,
22,
23,
24,
30,
30,
31,
32,
33,
34
},
aid2 {
36,
37,
16,
21,
22,
23,
24,
25,
25,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 767, 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 6
},
{
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
000888810E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E0040006000080000008000C000
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 "N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)et
hyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloro-be
nzamide"
},
{
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 "N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)et
hyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloroben
zamide"
},
{
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 "N-[(2R,4aS,12aS)
-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-h
exahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chlorobenzamide"
},
{
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 "N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)et
hyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloroben
zamide"
},
{
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 "N-[(2R,4aS,12aS)-5-methyl-6-oxidanylidene-2-[2-oxidanylide
ne-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazoc
in-8-yl]-3-chloranyl-benzamide"
},
{
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 "N-[(2R,4aS,12aS)-6-keto-2-[2-keto-2-(propylamino)ethyl]-5-
methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloro-
benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H30ClN3O5/c1-3-11-28-24(31)14-19-8-9-21-23(35-
19)15-34-22-10-7-18(13-20(22)26(33)30(21)2)29-25(32)16-5-4-6-17(27)12-16/h4-7,
10,12-13,19,21,23H,3,8-9,11,14-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,21+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YGUFTQFNTCYJBX-UNWVZKJWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "499.1873988"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H30ClN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)CC1CCC2C(O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl
)C(=O)N2C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=
CC(=CC=C4)Cl)C(=O)N2C"
},
{
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 "499.1873988"
}
},
count {
heavy-atom 35,
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
}
}
}