PC-Compounds ::= {
{
id {
id cid 60192893
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
32,
32
},
aid2 {
13,
17,
26,
18,
23,
22,
31,
13,
14,
16,
20,
22,
25,
29,
31,
64,
10,
11,
13,
33,
12,
34,
35,
12,
36,
37,
38,
39,
15,
40,
41,
17,
19,
42,
18,
21,
43,
20,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
24,
24,
27,
28,
55,
56,
57,
58,
59,
60,
30,
61,
29,
62,
30,
63,
32,
65,
66,
67
},
order {
double,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 14,
top 19,
bottom 17,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 21,
bottom 18,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 20,
below 44,
parity clockwise,
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
},
conformers {
{
x {
{ 24177, 10, -4 },
{ 53155, 10, -4 },
{ 60816, 10, -4 },
{ 85034, 10, -4 },
{ 87394, 10, -4 },
{ 40908, 10, -4 },
{ 78546, 10, -4 },
{ 95997, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 25, 10, -1 },
{ 31248, 10, -4 },
{ 47979, 10, -4 },
{ 57638, 10, -4 },
{ 43496, 10, -4 },
{ 60226, 10, -4 },
{ 52156, 10, -4 },
{ 66298, 10, -4 },
{ 69886, 10, -4 },
{ 35562, 10, -4 },
{ 78137, 10, -4 },
{ 69477, 10, -4 },
{ 78137, 10, -4 },
{ 86721, 10, -4 },
{ 55743, 10, -4 },
{ 69316, 10, -4 },
{ 87237, 10, -4 },
{ 87317, 10, -4 },
{ 78296, 10, -4 },
{ 96035, 10, -4 },
{ 104715, 10, -4 },
{ 23742, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 429, 10, -2 },
{ 50599, 10, -4 },
{ 55265, 10, -4 },
{ 37625, 10, -4 },
{ 61831, 10, -4 },
{ 56141, 10, -4 },
{ 48171, 10, -4 },
{ 69398, 10, -4 },
{ 71668, 10, -4 },
{ 63198, 10, -4 },
{ 66786, 10, -4 },
{ 7427, 10, -3 },
{ 39337, 10, -4 },
{ 30644, 10, -4 },
{ 31788, 10, -4 },
{ 8315, 10, -3 },
{ 91789, 10, -4 },
{ 90292, 10, -4 },
{ 49755, 10, -4 },
{ 57348, 10, -4 },
{ 61732, 10, -4 },
{ 63911, 10, -4 },
{ 9257, 10, -3 },
{ 78272, 10, -4 },
{ 101354, 10, -4 },
{ 107794, 10, -4 },
{ 110096, 10, -4 },
{ 101635, 10, -4 }
},
y {
{ -2653, 10, -4 },
{ -28349, 10, -4 },
{ 2524, 10, -4 },
{ -235, 10, -4 },
{ 38008, 10, -4 },
{ -7136, 10, -4 },
{ -18866, 10, -4 },
{ 22975, 10, -4 },
{ -19383, 10, -4 },
{ -24383, 10, -4 },
{ -28043, 10, -4 },
{ -33043, 10, -4 },
{ -9724, 10, -4 },
{ -14207, 10, -4 },
{ -11618, 10, -4 },
{ 2524, 10, -4 },
{ -21278, 10, -4 },
{ 7524, 10, -4 },
{ -6618, 10, -4 },
{ -23866, 10, -4 },
{ 8611, 10, -4 },
{ -7476, 10, -4 },
{ 7524, 10, -4 },
{ 2524, 10, -4 },
{ -24625, 10, -4 },
{ -38008, 10, -4 },
{ 17939, 10, -4 },
{ 7592, 10, -4 },
{ 18008, 10, -4 },
{ 23216, 10, -4 },
{ 32975, 10, -4 },
{ 37941, 10, -4 },
{ -15609, 10, -4 },
{ -19014, 10, -4 },
{ -27483, 10, -4 },
{ -33413, 10, -4 },
{ -24943, 10, -4 },
{ -36143, 10, -4 },
{ -38413, 10, -4 },
{ -17763, 10, -4 },
{ -19826, 10, -4 },
{ -589, 10, -3 },
{ 531, 10, -4 },
{ -27266, 10, -4 },
{ 12273, 10, -4 },
{ 12273, 10, -4 },
{ -11988, 10, -4 },
{ -3518, 10, -4 },
{ -1249, 10, -4 },
{ -29235, 10, -4 },
{ -2825, 10, -3 },
{ 1353, 10, -3 },
{ 12386, 10, -4 },
{ 3693, 10, -4 },
{ -29694, 10, -4 },
{ -28196, 10, -4 },
{ -19557, 10, -4 },
{ -39613, 10, -4 },
{ -43997, 10, -4 },
{ -36403, 10, -4 },
{ 20976, 10, -4 },
{ 443, 10, -3 },
{ 29416, 10, -4 },
{ 19854, 10, -4 },
{ 3256, 10, -3 },
{ 4102, 10, -3 },
{ 43322, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
23,
23,
24,
27,
28,
29
},
aid2 {
19,
21,
2,
24,
27,
28,
30,
29,
30
}
}
}
}
}
},
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 { 683, 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 '00000371F07B38000000000000000000000000006000000000003000
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-(cyclobutanecarbonyl)-8-methoxy-4,7,10-tri
methyl-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,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-t
rimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-y
l]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,8S)-5-(cyclobutaneca
rbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexad
eca-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,8S)-5-(cyclobutanecarbonyl)-8-methoxy-4,7,10-tri
methyl-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,8S)-5-cyclobutylcarbonyl-8-methoxy-4,7,10-trimet
hyl-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,8S)-5-(cyclobutanecarbonyl)-11-keto-8-methoxy-4,
7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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/C24H35N3O5/c1-15-12-27(23(29)18-7-6-8-18)16(2)14-
32-21-10-9-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h9-11,15-16,18,22H,
6-8,12-14H2,1-5H3,(H,25,28)/t15-,16+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LYPJZJXVBHEUKS-ZMPRRUGASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "445.25767123"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H35N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.6"
},
{
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)C3CC
C3"
},
{
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)C3CCC3"
},
{
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 "445.25767123"
}
},
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
}
}
}