PC-Compounds ::= {
{
id {
id cid 60193437
},
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
},
element {
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,
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,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
10,
22,
15,
21,
17,
18,
28,
11,
12,
17,
13,
18,
19,
26,
28,
58,
10,
11,
14,
31,
13,
32,
33,
34,
15,
16,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
23,
20,
46,
47,
48,
21,
24,
25,
49,
50,
51,
52,
53,
54,
26,
55,
27,
56,
27,
57,
29,
30,
59,
60,
61,
62,
63
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 16,
bottom 15,
below 35,
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
},
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 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 5, 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 },
{ 88898, 10, -4 },
{ 88937, 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 },
{ 90996, 10, -4 },
{ 95008, 10, -4 },
{ 95137, 10, -4 },
{ 88961, 10, -4 },
{ 82737, 10, -4 }
},
y {
{ -40029, 10, -4 },
{ 3272, 10, -4 },
{ -22709, 10, -4 },
{ -414, 10, -3 },
{ 38756, 10, -4 },
{ -14048, 10, -4 },
{ -17709, 10, -4 },
{ 23723, 10, -4 },
{ -31369, 10, -4 },
{ -31369, 10, -4 },
{ -22709, 10, -4 },
{ -5388, 10, -4 },
{ -22709, 10, -4 },
{ -40029, 10, -4 },
{ 3272, 10, -4 },
{ -5388, 10, -4 },
{ -14048, 10, -4 },
{ -6728, 10, -4 },
{ -25381, 10, -4 },
{ 3272, 10, -4 },
{ 8272, 10, -4 },
{ -4869, 10, -3 },
{ -5388, 10, -4 },
{ 834, 10, -3 },
{ 18687, 10, -4 },
{ 18756, 10, -4 },
{ 23965, 10, -4 },
{ 33723, 10, -4 },
{ 3869, 10, -3 },
{ 4869, 10, -3 },
{ -31369, 10, -4 },
{ -31369, 10, -4 },
{ -18724, 10, -4 },
{ -26694, 10, -4 },
{ -10758, 10, -4 },
{ -16603, 10, -4 },
{ -27093, 10, -4 },
{ -36929, 10, -4 },
{ -45399, 10, -4 },
{ -43129, 10, -4 },
{ 9378, 10, -4 },
{ 5393, 10, -4 },
{ 812, 10, -4 },
{ -5388, 10, -4 },
{ -11588, 10, -4 },
{ -29358, 10, -4 },
{ -30138, 10, -4 },
{ -21404, 10, -4 },
{ -4559, 10, -3 },
{ -54059, 10, -4 },
{ -5179, 10, -3 },
{ -8488, 10, -4 },
{ -19, 10, -4 },
{ -2288, 10, -4 },
{ 5179, 10, -4 },
{ 21725, 10, -4 },
{ 30165, 10, -4 },
{ 20602, 10, -4 },
{ 32855, 10, -4 },
{ 39743, 10, -4 },
{ 48666, 10, -4 },
{ 5489, 10, -3 },
{ 48713, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
12,
20,
20,
21,
24,
25,
26
},
aid2 {
14,
1,
16,
21,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 614, 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 1
},
{
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 3
},
{
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 '00000371F07B38000000000000000000000000000000000000003000
00000000000000010000001E00100000000D3CE1980632C683C004008802255250008208002522
000888010E6CC80E2636C4B59B873968E6F611D8E987BCC8208E00400040000800000080008000
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-[(4S,7R,8S)-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]propanamide"
},
{
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-[(4S,7R,8S)-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]propanamide"
},
{
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-[(4S,7R,8S)-5-acetyl-8-metho
xy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15
-trien-14-yl]propanamide"
},
{
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-[(4S,7R,8S)-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]propanamide"
},
{
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-[(4S,7R,8S)-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]pro
panamide"
},
{
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-[(4S,7R,8S)-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]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28
)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-
6H3,(H,23,27)/t14-,15+,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CNRVBXYBTSVRFK-QEEYODRMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "419.24202116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H33N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=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 "CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)O
C)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 { 882, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.24202116"
}
},
count {
heavy-atom 30,
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
}
}
}