PC-Compounds ::= {
{
id {
id cid 71719722
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43
},
aid2 {
9,
11,
10,
33,
27,
32,
9,
14,
18,
11,
15,
20,
12,
30,
32,
25,
27,
61,
10,
19,
12,
44,
13,
45,
13,
46,
47,
48,
15,
16,
17,
21,
22,
23,
24,
21,
26,
49,
50,
51,
24,
28,
29,
23,
25,
27,
31,
52,
53,
34,
54,
36,
55,
35,
56,
57,
58,
59,
37,
60,
38,
62,
63,
64,
35,
65,
66,
37,
67,
68,
39,
40,
41,
69,
42,
70,
43,
71,
43,
72,
73
},
order {
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,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 5,
bottom 10,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 12,
bottom 9,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 6,
bottom 13,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 10,
bottom 13,
below 46,
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,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 75253, 10, -4 },
{ 93271, 10, -4 },
{ 22501, 10, -4 },
{ 114661, 10, -4 },
{ 69273, 10, -4 },
{ 62433, 10, -4 },
{ 110179, 10, -4 },
{ 25826, 10, -4 },
{ 80031, 10, -4 },
{ 92748, 10, -4 },
{ 82619, 10, -4 },
{ 100519, 10, -4 },
{ 96936, 10, -4 },
{ 59425, 10, -4 },
{ 56005, 10, -4 },
{ 52853, 10, -4 },
{ 45776, 10, -4 },
{ 69003, 10, -4 },
{ 77443, 10, -4 },
{ 5584, 10, -3 },
{ 59733, 10, -4 },
{ 42582, 10, -4 },
{ 39019, 10, -4 },
{ 46436, 10, -4 },
{ 34406, 10, -4 },
{ 77162, 10, -4 },
{ 28672, 10, -4 },
{ 57995, 10, -4 },
{ 57979, 10, -4 },
{ 112767, 10, -4 },
{ 38535, 10, -4 },
{ 11725, 10, -3 },
{ 102181, 10, -4 },
{ 75644, 10, -4 },
{ 65988, 10, -4 },
{ 5025, 10, -3 },
{ 40454, 10, -4 },
{ 126909, 10, -4 },
{ 13398, 10, -3 },
{ 129497, 10, -4 },
{ 143639, 10, -4 },
{ 139156, 10, -4 },
{ 146227, 10, -4 },
{ 98412, 10, -4 },
{ 84819, 10, -4 },
{ 104668, 10, -4 },
{ 103014, 10, -4 },
{ 96745, 10, -4 },
{ 71454, 10, -4 },
{ 75838, 10, -4 },
{ 83432, 10, -4 },
{ 30413, 10, -4 },
{ 38703, 10, -4 },
{ 82919, 10, -4 },
{ 63884, 10, -4 },
{ 52171, 10, -4 },
{ 106778, 10, -4 },
{ 114371, 10, -4 },
{ 118755, 10, -4 },
{ 32692, 10, -4 },
{ 2, 10, 0 },
{ 99366, 10, -4 },
{ 107705, 10, -4 },
{ 104996, 10, -4 },
{ 80486, 10, -4 },
{ 65009, 10, -4 },
{ 5147, 10, -3 },
{ 35769, 10, -4 },
{ 132375, 10, -4 },
{ 125113, 10, -4 },
{ 148023, 10, -4 },
{ 140761, 10, -4 },
{ 152216, 10, -4 }
},
y {
{ 23172, 10, -4 },
{ -14246, 10, -4 },
{ 618, 10, -3 },
{ 16176, 10, -4 },
{ -6474, 10, -4 },
{ 1232, 10, -3 },
{ -555, 10, -4 },
{ -11645, 10, -4 },
{ 3687, 10, -4 },
{ -426, 10, -3 },
{ 13346, 10, -4 },
{ 2034, 10, -4 },
{ 11369, 10, -4 },
{ -4737, 10, -4 },
{ 466, 10, -3 },
{ -12819, 10, -4 },
{ 6626, 10, -4 },
{ -16408, 10, -4 },
{ -5972, 10, -4 },
{ 19757, 10, -4 },
{ -1999, 10, -3 },
{ -11089, 10, -4 },
{ -1301, 10, -4 },
{ 16543, 10, -4 },
{ -17443, 10, -4 },
{ -2278, 10, -3 },
{ -1689, 10, -4 },
{ 29882, 10, -4 },
{ -30193, 10, -4 },
{ -10214, 10, -4 },
{ 23231, 10, -4 },
{ 6516, 10, -4 },
{ -18786, 10, -4 },
{ -3302, 10, -3 },
{ -36751, 10, -4 },
{ 36751, 10, -4 },
{ 33403, 10, -4 },
{ 3928, 10, -4 },
{ 10999, 10, -4 },
{ -5731, 10, -4 },
{ 8411, 10, -4 },
{ -8319, 10, -4 },
{ -1248, 10, -4 },
{ -6781, 10, -4 },
{ 21556, 10, -4 },
{ 6641, 10, -4 },
{ 12593, 10, -4 },
{ 17566, 10, -4 },
{ -4368, 10, -4 },
{ -11961, 10, -4 },
{ -7577, 10, -4 },
{ -22187, 10, -4 },
{ -21912, 10, -4 },
{ -20478, 10, -4 },
{ 3182, 10, -3 },
{ -3236, 10, -3 },
{ -11818, 10, -4 },
{ -16203, 10, -4 },
{ -8609, 10, -4 },
{ 21157, 10, -4 },
{ -13766, 10, -4 },
{ -2431, 10, -3 },
{ -216, 10, -2 },
{ -13262, 10, -4 },
{ -36892, 10, -4 },
{ -42873, 10, -4 },
{ 4283, 10, -3 },
{ 37463, 10, -4 },
{ 16988, 10, -4 },
{ -10115, 10, -4 },
{ 12795, 10, -4 },
{ -14308, 10, -4 },
{ -2853, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
10,
11,
12,
14,
14,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
22,
24,
26,
28,
29,
31,
34,
36,
38,
38,
39,
40,
41,
42
},
aid2 {
14,
18,
15,
20,
19,
2,
45,
7,
15,
16,
17,
21,
22,
23,
24,
21,
26,
24,
28,
29,
23,
31,
34,
36,
35,
37,
35,
37,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 114, 10, 1 }
},
{
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 4
},
{
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 '00000371E07FB800000000000000000000000000000162C580003460
C1820580000058B1FE00001E00100000000C3CE19E0632C0F3CC1400A803257254008280242512
2008D8A13874D80B60F2C0D5919F2108668600DAC987FCD9C39EC8000240001200209000048000
240040000000000000'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-[(2R,3S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-t
riazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,
14,19,21,23,25,27-nonaen-4-yl]-N-methyl-benzamide"
},
{
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-[(2R,3S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-t
riazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,
14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide"
},
{
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-[(2R,3S,4R,6R)-3-meth
oxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26<
/SUP>]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide"
},
{
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-[(2R,3S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-t
riazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,
14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide"
},
{
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-[(2R,3S,4R,6R)-3-methoxy-2-methyl-16-oxidanylidene-29-ox
a-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacos
a-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-benzamide"
},
{
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-[(2R,3S,4R,6R)-16-keto-3-methoxy-2-methyl-29-oxa-1,7,17-
triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12
,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-
6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-1
0-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,2
6-,32+,35-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BMGQWWVMWDBQGC-IRVIHZCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "570.22670545"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H30N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "570.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C
NC6=O)N(C)C(=O)C9=CC=CC=C9)OC"
},
{
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@]12[C@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C
C=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC"
},
{
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 { 777, 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 "570.22670545"
}
},
count {
heavy-atom 43,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}