PC-Compounds ::= {
{
id {
id cid 60193072
},
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,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
31,
32,
32,
32
},
aid2 {
11,
24,
16,
23,
17,
20,
31,
12,
13,
17,
14,
20,
21,
19,
28,
29,
27,
31,
65,
11,
12,
15,
33,
14,
34,
35,
36,
16,
18,
37,
38,
39,
40,
41,
42,
43,
44,
19,
45,
46,
47,
48,
49,
22,
50,
51,
52,
23,
25,
26,
53,
54,
55,
27,
56,
30,
57,
30,
58,
59,
60,
61,
62,
63,
64,
32,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 14,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 18,
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 {
{ 61225, 10, -4 },
{ 68886, 10, -4 },
{ 32247, 10, -4 },
{ 93104, 10, -4 },
{ 95464, 10, -4 },
{ 48978, 10, -4 },
{ 86616, 10, -4 },
{ 27071, 10, -4 },
{ 104067, 10, -4 },
{ 65708, 10, -4 },
{ 68296, 10, -4 },
{ 56049, 10, -4 },
{ 51566, 10, -4 },
{ 77956, 10, -4 },
{ 74368, 10, -4 },
{ 60226, 10, -4 },
{ 39318, 10, -4 },
{ 43632, 10, -4 },
{ 3673, 10, -3 },
{ 86207, 10, -4 },
{ 94791, 10, -4 },
{ 86207, 10, -4 },
{ 77547, 10, -4 },
{ 63813, 10, -4 },
{ 95307, 10, -4 },
{ 77386, 10, -4 },
{ 95387, 10, -4 },
{ 24483, 10, -4 },
{ 2, 10, 0 },
{ 86366, 10, -4 },
{ 104105, 10, -4 },
{ 112785, 10, -4 },
{ 63336, 10, -4 },
{ 62307, 10, -4 },
{ 5097, 10, -3 },
{ 58669, 10, -4 },
{ 45695, 10, -4 },
{ 74856, 10, -4 },
{ 8234, 10, -3 },
{ 77468, 10, -4 },
{ 79738, 10, -4 },
{ 71268, 10, -4 },
{ 64212, 10, -4 },
{ 56241, 10, -4 },
{ 47407, 10, -4 },
{ 38714, 10, -4 },
{ 39858, 10, -4 },
{ 37271, 10, -4 },
{ 42907, 10, -4 },
{ 9122, 10, -3 },
{ 99859, 10, -4 },
{ 98362, 10, -4 },
{ 57825, 10, -4 },
{ 65418, 10, -4 },
{ 69802, 10, -4 },
{ 10064, 10, -3 },
{ 71981, 10, -4 },
{ 18494, 10, -4 },
{ 22878, 10, -4 },
{ 30472, 10, -4 },
{ 24384, 10, -4 },
{ 15616, 10, -4 },
{ 15616, 10, -4 },
{ 86343, 10, -4 },
{ 109424, 10, -4 },
{ 115864, 10, -4 },
{ 118166, 10, -4 },
{ 109705, 10, -4 }
},
y {
{ -28349, 10, -4 },
{ 2524, 10, -4 },
{ -2653, 10, -4 },
{ -235, 10, -4 },
{ 38008, 10, -4 },
{ -7136, 10, -4 },
{ -18866, 10, -4 },
{ -21971, 10, -4 },
{ 22975, 10, -4 },
{ -11618, 10, -4 },
{ -21278, 10, -4 },
{ -14207, 10, -4 },
{ 2524, 10, -4 },
{ -23866, 10, -4 },
{ -6618, 10, -4 },
{ 7524, 10, -4 },
{ -9724, 10, -4 },
{ 8611, 10, -4 },
{ -19383, 10, -4 },
{ -7476, 10, -4 },
{ -24625, 10, -4 },
{ 2524, 10, -4 },
{ 7524, 10, -4 },
{ -38008, 10, -4 },
{ 7592, 10, -4 },
{ 17939, 10, -4 },
{ 18008, 10, -4 },
{ -3163, 10, -3 },
{ -149, 10, -2 },
{ 23216, 10, -4 },
{ 32975, 10, -4 },
{ 37941, 10, -4 },
{ -589, 10, -3 },
{ -19673, 10, -4 },
{ -17763, 10, -4 },
{ -19826, 10, -4 },
{ 531, 10, -4 },
{ -29235, 10, -4 },
{ -2825, 10, -3 },
{ -11988, 10, -4 },
{ -3518, 10, -4 },
{ -1249, 10, -4 },
{ 12273, 10, -4 },
{ 12273, 10, -4 },
{ 1353, 10, -3 },
{ 12386, 10, -4 },
{ 3693, 10, -4 },
{ -25559, 10, -4 },
{ -19923, 10, -4 },
{ -29694, 10, -4 },
{ -28196, 10, -4 },
{ -19557, 10, -4 },
{ -39613, 10, -4 },
{ -43997, 10, -4 },
{ -36403, 10, -4 },
{ 443, 10, -3 },
{ 20976, 10, -4 },
{ -30026, 10, -4 },
{ -37619, 10, -4 },
{ -33235, 10, -4 },
{ -10516, 10, -4 },
{ -10516, 10, -4 },
{ -19284, 10, -4 },
{ 29416, 10, -4 },
{ 19854, 10, -4 },
{ 3256, 10, -3 },
{ 4102, 10, -3 },
{ 43322, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
13,
22,
22,
23,
25,
26,
27
},
aid2 {
15,
1,
18,
23,
25,
26,
27,
30,
30
}
}
}
}
}
},
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 { 658, 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 6
},
{
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 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
00000000000000010000001E00100000000D3CE1980632C683C004008802255250008208002522
000888018E6CC80E6636C4B5BB973968E6F611D8E987BCC8208E00400040000800000080008000
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,8R)-5-[2-(dimethylamino)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]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 "N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4
,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-tri
en-14-yl]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 "N-[(4S,7R,8R)-5-[2-(dimethylam
ino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]h
exadeca-1(12),13,15-trien-14-yl]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 "N-[(4S,7R,8R)-5-[2-(dimethylamino)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]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 "N-[(4S,7R,8R)-5-[2-(dimethylamino)ethanoyl]-8-methoxy-4,7,
10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13
,15-trien-14-yl]ethanamide"
},
{
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,8R)-5-[2-(dimethylamino)acetyl]-11-keto-8-methox
y-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-1
4-yl]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/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32
-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H
2,1-7H3,(H,24,28)/t15-,16+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XCHGKOIROWQQCM-XFQAVAEZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "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 "CC1CN(C(COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(CC1OC)C)C)C(=O)CN(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 "C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC
)C)C)C(=O)CN(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 { 914, 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 "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
}
}
}