PC-Compounds ::= {
{
id {
id cid 547450
},
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
cl,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
40,
41,
41,
42,
42,
42,
43,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48
},
aid2 {
37,
15,
16,
18,
28,
19,
27,
24,
65,
25,
35,
26,
27,
28,
40,
44,
48,
24,
27,
64,
26,
31,
32,
29,
38,
40,
16,
18,
20,
17,
49,
19,
21,
50,
23,
51,
22,
52,
53,
54,
55,
56,
57,
58,
24,
59,
60,
26,
61,
62,
25,
30,
63,
29,
33,
66,
34,
67,
36,
37,
68,
69,
70,
71,
72,
73,
39,
74,
75,
76,
77,
41,
78,
44,
79,
80,
81,
43,
82,
46,
42,
45,
43,
83,
84,
47,
45,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 16,
bottom 18,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 15,
bottom 17,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 21,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 15,
bottom 23,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 17,
bottom 22,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 5,
top 12,
bottom 22,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 24,
bottom 30,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 14,
top 28,
bottom 33,
below 66,
parity any,
type tetrahedral
},
planar {
left 30,
ltop 25,
lbottom 67,
right 34,
rtop 39,
rbottom 74,
parity any,
type planar
},
planar {
left 39,
ltop 34,
lbottom 82,
right 43,
rtop 42,
rbottom 47,
parity any,
type planar
}
},
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
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{ 79789, 10, -4 },
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{ 93104, 10, -4 },
{ 75783, 10, -4 },
{ 67123, 10, -4 },
{ 63536, 10, -4 },
{ 101764, 10, -4 },
{ 86959, 10, -4 },
{ 12053, 10, -3 },
{ 2866, 10, -3 },
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{ 2, 10, 0 },
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{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
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{ -32133, 10, -4 },
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{ 23535, 10, -4 },
{ 28535, 10, -4 },
{ -33536, 10, -4 },
{ 23535, 10, -4 },
{ -25504, 10, -4 },
{ -24199, 10, -4 },
{ 23535, 10, -4 },
{ -18536, 10, -4 },
{ -37932, 10, -4 },
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{ 43536, 10, -4 },
{ -13536, 10, -4 },
{ -23716, 10, -4 },
{ -41372, 10, -4 },
{ 16464, 10, -4 },
{ -30828, 10, -4 },
{ -3536, 10, -4 },
{ 1464, 10, -4 },
{ 11464, 10, -4 },
{ -18671, 10, -4 },
{ -8513, 10, -4 },
{ -38761, 10, -4 },
{ 16464, 10, -4 },
{ -18671, 10, -4 },
{ 3799, 10, -4 },
{ 872, 10, -4 },
{ -23538, 10, -4 },
{ 5436, 10, -4 },
{ 1544, 10, -4 },
{ 3814, 10, -4 },
{ -4656, 10, -4 },
{ -12953, 10, -4 },
{ -13065, 10, -4 },
{ -4297, 10, -4 },
{ 14612, 10, -4 },
{ 7709, 10, -4 },
{ -34524, 10, -4 },
{ -28535, 10, -4 },
{ 31636, 10, -4 },
{ 33905, 10, -4 },
{ 38905, 10, -4 },
{ -2339, 10, -3 },
{ 17389, 10, -4 },
{ -35812, 10, -4 },
{ -43758, 10, -4 },
{ -40053, 10, -4 },
{ -17333, 10, -4 },
{ -9232, 10, -4 },
{ -12588, 10, -4 },
{ 31493, 10, -4 },
{ 48905, 10, -4 },
{ 46636, 10, -4 },
{ 38166, 10, -4 },
{ -16636, 10, -4 },
{ -38999, 10, -4 },
{ -471, 10, -2 },
{ -43744, 10, -4 },
{ 1269, 10, -3 },
{ 2541, 10, -4 },
{ -4362, 10, -4 },
{ -5371, 10, -4 },
{ -42535, 10, -4 },
{ -4368, 10, -3 },
{ -34987, 10, -4 },
{ 21834, 10, -4 },
{ 19564, 10, -4 },
{ 11095, 10, -4 },
{ -13302, 10, -4 },
{ -15571, 10, -4 },
{ -2404, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
18,
19,
24,
25,
29,
30,
31,
31,
36,
37,
39,
41,
44
},
aid2 {
20,
2,
21,
3,
22,
5,
6,
33,
34,
36,
37,
41,
44,
43,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 13, 10, 2 }
},
{
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 10
},
{
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 '00000371F07F3C000400000000000000000012000000000000003C40
00000000000000010000001E02100800000D7EE1982632CE83C00600880225D258008208002126
400888018E6F890F2637C5B3BBCF702867F619DBE807FAFCFFCE04000142000008100800028400
001020000000000000'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 "(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl
-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,
14(26),16,18-pentaen-6-yl) 2-[acetyl(methyl)amino]propanoate"
},
{
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-[acetyl(methyl)amino]propanoic acid
(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-di
oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentae
n-6-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 "(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl
-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5
]hexacosa-10,12,14(26),16,18-pentaen-6-yl)
2-[acetyl(methyl)amino]propanoate"
},
{
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 "(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl
-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,
14(26),16,18-pentaen-6-yl) 2-[acetyl(methyl)amino]propanoate"
},
{
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 "[11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxid
anyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,
5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[ethanoyl(methyl)amino]propanoate"
},
{
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-[acetyl(methyl)amino]propionic acid
(11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-d
ioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-penta
en-6-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/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(
46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)
23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,
1-9H3,(H,36,42)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WKPWGQKGSOKKOO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "691.2871724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H46ClN3O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "692.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C
)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C
)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 157, 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 "691.2871724"
}
},
count {
heavy-atom 48,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 2,
bond-chiral-def 0,
bond-chiral-undef 2,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}