PC-Compounds ::= {
{
id {
id cid 5476758
},
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
34,
35,
35,
37,
37,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
46,
46,
46
},
aid2 {
36,
46,
36,
7,
13,
15,
14,
20,
63,
28,
35,
39,
30,
38,
80,
8,
10,
47,
11,
14,
48,
11,
12,
13,
49,
12,
16,
50,
51,
52,
53,
54,
55,
56,
17,
18,
57,
58,
21,
59,
60,
18,
19,
61,
62,
20,
25,
24,
64,
65,
66,
27,
29,
30,
68,
26,
29,
33,
67,
27,
69,
31,
71,
28,
36,
70,
31,
32,
72,
73,
74,
34,
77,
34,
75,
76,
35,
40,
37,
78,
79,
38,
41,
42,
81,
82,
83,
43,
84,
44,
85,
45,
86,
87,
88,
89,
45,
90,
91,
92,
93,
94
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 10,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 14,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 11,
top 12,
bottom 13,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 12,
bottom 16,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 27,
top 29,
bottom 30,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 26,
top 29,
bottom 33,
below 67,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 23,
top 28,
bottom 36,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 5,
top 26,
bottom 32,
below 72,
parity any,
type tetrahedral
},
planar {
left 33,
ltop 23,
lbottom 35,
right 40,
rtop 43,
rbottom 84,
parity same,
type planar
}
},
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
{ 63384, 10, -4 },
{ 49247, 10, -4 },
{ 100088, 10, -4 },
{ 93728, 10, -4 },
{ 52263, 10, -4 },
{ 50094, 10, -4 },
{ 106323, 10, -4 },
{ 104098, 10, -4 },
{ 121601, 10, -4 },
{ 116228, 10, -4 },
{ 111624, 10, -4 },
{ 123918, 10, -4 },
{ 117131, 10, -4 },
{ 95088, 10, -4 },
{ 90088, 10, -4 },
{ 118341, 10, -4 },
{ 86079, 10, -4 },
{ 83854, 10, -4 },
{ 79228, 10, -4 },
{ 83946, 10, -4 },
{ 127862, 10, -4 },
{ 63078, 10, -4 },
{ 67409, 10, -4 },
{ 78647, 10, -4 },
{ 68883, 10, -4 },
{ 59325, 10, -4 },
{ 68295, 10, -4 },
{ 49446, 10, -4 },
{ 68964, 10, -4 },
{ 532, 10, -2 },
{ 6338, 10, -3 },
{ 4356, 10, -3 },
{ 69283, 10, -4 },
{ 45115, 10, -4 },
{ 61914, 10, -4 },
{ 56495, 10, -4 },
{ 37082, 10, -4 },
{ 40153, 10, -4 },
{ 42622, 10, -4 },
{ 78777, 10, -4 },
{ 26989, 10, -4 },
{ 33343, 10, -4 },
{ 86243, 10, -4 },
{ 2, 10, 0 },
{ 23199, 10, -4 },
{ 60553, 10, -4 },
{ 110901, 10, -4 },
{ 103127, 10, -4 },
{ 126129, 10, -4 },
{ 111627, 10, -4 },
{ 106634, 10, -4 },
{ 114395, 10, -4 },
{ 129638, 10, -4 },
{ 127255, 10, -4 },
{ 12331, 10, -3 },
{ 117709, 10, -4 },
{ 91468, 10, -4 },
{ 84502, 10, -4 },
{ 117499, 10, -4 },
{ 112145, 10, -4 },
{ 79988, 10, -4 },
{ 78268, 10, -4 },
{ 98202, 10, -4 },
{ 129758, 10, -4 },
{ 133765, 10, -4 },
{ 125966, 10, -4 },
{ 73608, 10, -4 },
{ 60477, 10, -4 },
{ 81652, 10, -4 },
{ 64392, 10, -4 },
{ 66004, 10, -4 },
{ 43883, 10, -4 },
{ 7463, 10, -3 },
{ 72861, 10, -4 },
{ 37894, 10, -4 },
{ 39663, 10, -4 },
{ 57183, 10, -4 },
{ 59182, 10, -4 },
{ 66881, 10, -4 },
{ 53724, 10, -4 },
{ 40975, 10, -4 },
{ 36645, 10, -4 },
{ 44269, 10, -4 },
{ 80035, 10, -4 },
{ 25142, 10, -4 },
{ 35326, 10, -4 },
{ 90368, 10, -4 },
{ 90872, 10, -4 },
{ 82118, 10, -4 },
{ 13941, 10, -4 },
{ 19067, 10, -4 },
{ 54606, 10, -4 },
{ 58798, 10, -4 },
{ 66499, 10, -4 }
},
y {
{ -4503, 10, -3 },
{ -44673, 10, -4 },
{ 46384, 10, -4 },
{ 1463, 10, -3 },
{ -36249, 10, -4 },
{ 6655, 10, -4 },
{ 38565, 10, -4 },
{ 28816, 10, -4 },
{ 24608, 10, -4 },
{ 41789, 10, -4 },
{ 21614, 10, -4 },
{ 34763, 10, -4 },
{ 41706, 10, -4 },
{ 24477, 10, -4 },
{ 46384, 10, -4 },
{ 51563, 10, -4 },
{ 28816, 10, -4 },
{ 38565, 10, -4 },
{ 21613, 10, -4 },
{ 12863, 10, -4 },
{ 54621, 10, -4 },
{ -4343, 10, -4 },
{ -22306, 10, -4 },
{ 3967, 10, -4 },
{ 22073, 10, -4 },
{ -28192, 10, -4 },
{ 4188, 10, -4 },
{ -26637, 10, -4 },
{ -12428, 10, -4 },
{ -2789, 10, -4 },
{ 13302, 10, -4 },
{ -18553, 10, -4 },
{ -32145, 10, -4 },
{ -8674, 10, -4 },
{ -38929, 10, -4 },
{ -37783, 10, -4 },
{ -2818, 10, -4 },
{ 6636, 10, -4 },
{ -38906, 10, -4 },
{ -35284, 10, -4 },
{ -5128, 10, -4 },
{ 14437, 10, -4 },
{ -28631, 10, -4 },
{ 2512, 10, -4 },
{ 12361, 10, -4 },
{ -54621, 10, -4 },
{ 34383, 10, -4 },
{ 22692, 10, -4 },
{ 20373, 10, -4 },
{ 45944, 10, -4 },
{ 17934, 10, -4 },
{ 16068, 10, -4 },
{ 32369, 10, -4 },
{ 39988, 10, -4 },
{ 42208, 10, -4 },
{ 47879, 10, -4 },
{ 52428, 10, -4 },
{ 49074, 10, -4 },
{ 57706, 10, -4 },
{ 518, 10, -2 },
{ 43413, 10, -4 },
{ 35875, 10, -4 },
{ 10337, 10, -4 },
{ 48718, 10, -4 },
{ 56517, 10, -4 },
{ 60524, 10, -4 },
{ -22207, 10, -4 },
{ 1285, 10, -4 },
{ -1455, 10, -4 },
{ -31765, 10, -4 },
{ 27564, 10, -4 },
{ -29374, 10, -4 },
{ -14944, 10, -4 },
{ -7605, 10, -4 },
{ -16036, 10, -4 },
{ -23375, 10, -4 },
{ 13506, 10, -4 },
{ -44495, 10, -4 },
{ -42639, 10, -4 },
{ 1168, 10, -3 },
{ -32928, 10, -4 },
{ -40553, 10, -4 },
{ -44883, 10, -4 },
{ -41355, 10, -4 },
{ -11047, 10, -4 },
{ 20311, 10, -4 },
{ -3326, 10, -3 },
{ -24506, 10, -4 },
{ -24002, 10, -4 },
{ 1199, 10, -4 },
{ 16984, 10, -4 },
{ -52866, 10, -4 },
{ -60567, 10, -4 },
{ -56376, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
8,
9,
10,
14,
17,
19,
19,
20,
22,
23,
24,
25,
26,
27,
28,
30,
34,
37,
37,
38,
41,
42,
44
},
aid2 {
14,
20,
30,
38,
3,
11,
12,
16,
17,
19,
20,
25,
24,
27,
29,
27,
31,
36,
31,
32,
34,
37,
38,
41,
42,
44,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 119, 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 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 '00000371F07FB000000000000000000000000000000162C000003C78
F1020580180058B1FE00001E00100000000D28C19E0632C8F3C99400A80324F24C008280202102
200899213864980820FAC0D191842008669000C8C80798D9F28EC0000040000200009000048000
040000000000000000'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 "methyl
(15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(1
0),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1
.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate"
},
{
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 "(15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.
013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-dia
zatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic
acid methyl ester"
},
{
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 "methyl
(15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.0
4,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethyliden
e-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octa
deca-3(11),4,6,8-tetraene-18-carboxylate"
},
{
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 "methyl
(15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(1
0),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1
.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate"
},
{
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 "methyl
(15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(1
0),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1
.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate"
},
{
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 "(15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.
013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-dia
zatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic
acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-
22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)
46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-4
2H,5,13-16,18-21H2,1-4H3/b24-6-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MTARGWPMLJBYNG-UMDHDWCXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 65, 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 "616.37772679"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H48N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "616.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC7C(C(CC8=C6NC9=
CC=CC=C89)N(CC7=CC)C)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC\7C(C(CC8=C6NC9
=CC=CC=C89)N(C/C7=C/C)C)C(=O)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 { 644, 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 "616.37772679"
}
},
count {
heavy-atom 46,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}