PC-Compounds ::= {
{
id {
id cid 60192844
},
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
},
element {
o,
o,
o,
o,
o,
n,
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,
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,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
11,
23,
16,
22,
18,
19,
29,
12,
14,
18,
13,
19,
20,
27,
29,
60,
29,
30,
61,
11,
12,
15,
33,
13,
34,
35,
36,
38,
39,
16,
17,
37,
40,
41,
42,
43,
44,
45,
46,
47,
24,
21,
48,
49,
50,
22,
25,
26,
51,
52,
53,
54,
55,
56,
27,
57,
28,
58,
28,
59,
31,
62,
63,
32,
64,
65,
66,
67,
68
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 17,
bottom 16,
below 37,
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,
66,
67,
68
},
conformers {
{
x {
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 7198, 10, -3 },
{ 71578, 10, -4 },
{ 35, 10, -1 },
{ 5866, 10, -3 },
{ 8018, 10, -3 },
{ 88898, 10, -4 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 45, 10, -1 },
{ 6232, 10, -3 },
{ 65074, 10, -4 },
{ 6232, 10, -3 },
{ 5366, 10, -3 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ 7142, 10, -3 },
{ 535, 10, -2 },
{ 71501, 10, -4 },
{ 6248, 10, -3 },
{ 80219, 10, -4 },
{ 88937, 10, -4 },
{ 97616, 10, -4 },
{ 97655, 10, -4 },
{ 288, 10, -2 },
{ 512, 10, -2 },
{ 2525, 10, -3 },
{ 2525, 10, -3 },
{ 269, 10, -2 },
{ 48923, 10, -4 },
{ 54384, 10, -4 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 60318, 10, -4 },
{ 69051, 10, -4 },
{ 69831, 10, -4 },
{ 39631, 10, -4 },
{ 419, 10, -2 },
{ 50369, 10, -4 },
{ 55369, 10, -4 },
{ 531, 10, -2 },
{ 44631, 10, -4 },
{ 76754, 10, -4 },
{ 48095, 10, -4 },
{ 62456, 10, -4 },
{ 85538, 10, -4 },
{ 94256, 10, -4 },
{ 86839, 10, -4 },
{ 82827, 10, -4 },
{ 99714, 10, -4 },
{ 103726, 10, -4 },
{ 103855, 10, -4 },
{ 97679, 10, -4 },
{ 91455, 10, -4 }
},
y {
{ -47512, 10, -4 },
{ -4211, 10, -4 },
{ -30192, 10, -4 },
{ -11623, 10, -4 },
{ 31273, 10, -4 },
{ -21532, 10, -4 },
{ -25192, 10, -4 },
{ 1624, 10, -3 },
{ 31206, 10, -4 },
{ -38852, 10, -4 },
{ -38852, 10, -4 },
{ -30192, 10, -4 },
{ -30192, 10, -4 },
{ -12872, 10, -4 },
{ -47512, 10, -4 },
{ -4211, 10, -4 },
{ -12872, 10, -4 },
{ -21532, 10, -4 },
{ -14211, 10, -4 },
{ -32864, 10, -4 },
{ -4211, 10, -4 },
{ 789, 10, -4 },
{ -56173, 10, -4 },
{ -12872, 10, -4 },
{ 857, 10, -4 },
{ 11204, 10, -4 },
{ 11273, 10, -4 },
{ 16481, 10, -4 },
{ 2624, 10, -3 },
{ 41206, 10, -4 },
{ 46173, 10, -4 },
{ 56173, 10, -4 },
{ -38852, 10, -4 },
{ -38852, 10, -4 },
{ -26207, 10, -4 },
{ -34177, 10, -4 },
{ -18241, 10, -4 },
{ -24086, 10, -4 },
{ -34576, 10, -4 },
{ -44412, 10, -4 },
{ -52882, 10, -4 },
{ -50612, 10, -4 },
{ 1895, 10, -4 },
{ -2091, 10, -4 },
{ -6671, 10, -4 },
{ -12872, 10, -4 },
{ -19072, 10, -4 },
{ -36841, 10, -4 },
{ -37621, 10, -4 },
{ -28887, 10, -4 },
{ -53073, 10, -4 },
{ -61542, 10, -4 },
{ -59273, 10, -4 },
{ -15972, 10, -4 },
{ -7502, 10, -4 },
{ -9771, 10, -4 },
{ -2305, 10, -4 },
{ 14242, 10, -4 },
{ 22681, 10, -4 },
{ 13119, 10, -4 },
{ 28086, 10, -4 },
{ 4704, 10, -3 },
{ 40153, 10, -4 },
{ 40339, 10, -4 },
{ 47226, 10, -4 },
{ 56149, 10, -4 },
{ 62373, 10, -4 },
{ 56197, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
21,
21,
22,
25,
26,
27
},
aid2 {
15,
1,
17,
22,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 646, 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 '00000371F07BB8000000000000000000000000000000000000003000
00000000000000010000001E00100000000D3CE1980633C683C004008802255250008208002522
000888810E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000
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 "1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2
-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propyl-urea"
},
{
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 "1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2
-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea"
},
{
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 "1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,
10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-
14-yl]-3-propylurea"
},
{
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 "1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2
-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea"
},
{
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 "1-[(4S,7S,8R)-5-ethanoyl-8-methoxy-4,7,10-trimethyl-11-oxi
danylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-
propyl-urea"
},
{
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 "1-[(4S,7S,8R)-5-acetyl-11-keto-8-methoxy-4,7,10-trimethyl-
2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propyl-urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-20-19(11-18
)22(29)26(5)13-21(31-6)15(2)12-27(17(4)28)16(3)14-32-20/h8-9,11,15-16,21H,7,10
,12-14H2,1-6H3,(H2,24,25,30)/t15-,16-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AQNXNBUYRLAZPE-QYWGDWMGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "448.26857026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H36N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.6"
},
{
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)NC1=CC2=C(C=C1)OCC(N(CC(C(CN(C2=O)C)OC)C)C(=O)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 "CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C
)OC)C)C(=O)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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.26857026"
}
},
count {
heavy-atom 32,
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
}
}
}