PC-Compounds ::= {
{
id {
id cid 5477056
},
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,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
34,
35,
36,
36,
36,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
52,
52,
52
},
aid2 {
21,
39,
21,
33,
48,
42,
52,
42,
10,
16,
18,
17,
24,
68,
32,
40,
44,
34,
43,
87,
11,
13,
53,
14,
17,
21,
14,
15,
16,
54,
15,
19,
55,
56,
57,
58,
59,
60,
61,
20,
22,
62,
63,
25,
64,
65,
22,
23,
66,
67,
24,
28,
26,
69,
70,
71,
27,
33,
29,
34,
72,
35,
73,
30,
74,
75,
31,
38,
76,
32,
42,
77,
36,
78,
35,
37,
79,
37,
80,
81,
41,
40,
45,
82,
83,
84,
85,
86,
43,
46,
47,
88,
89,
90,
49,
91,
50,
92,
51,
93,
94,
95,
96,
97,
98,
99,
51,
100,
101,
102,
103,
104
},
order {
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 11,
bottom 13,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 17,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 14,
top 15,
bottom 16,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 15,
bottom 19,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 29,
bottom 34,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 31,
bottom 38,
below 76,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 32,
bottom 42,
below 77,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 8,
top 31,
bottom 36,
below 78,
parity any,
type tetrahedral
},
planar {
left 38,
ltop 30,
lbottom 40,
right 45,
rtop 91,
rbottom 49,
parity opposite,
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,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104
},
conformers {
{
x {
{ 79912, 10, -4 },
{ 62594, 10, -4 },
{ 29523, 10, -4 },
{ 89745, 10, -4 },
{ 82462, 10, -4 },
{ 70797, 10, -4 },
{ 64437, 10, -4 },
{ 76621, 10, -4 },
{ 38231, 10, -4 },
{ 77032, 10, -4 },
{ 74806, 10, -4 },
{ 92309, 10, -4 },
{ 86936, 10, -4 },
{ 82332, 10, -4 },
{ 94627, 10, -4 },
{ 87839, 10, -4 },
{ 65797, 10, -4 },
{ 60797, 10, -4 },
{ 89049, 10, -4 },
{ 56787, 10, -4 },
{ 72581, 10, -4 },
{ 54562, 10, -4 },
{ 49936, 10, -4 },
{ 54654, 10, -4 },
{ 9857, 10, -3 },
{ 49355, 10, -4 },
{ 54203, 10, -4 },
{ 39591, 10, -4 },
{ 64138, 10, -4 },
{ 71964, 10, -4 },
{ 73096, 10, -4 },
{ 6687, 10, -3 },
{ 39003, 10, -4 },
{ 47977, 10, -4 },
{ 34088, 10, -4 },
{ 56935, 10, -4 },
{ 49109, 10, -4 },
{ 81447, 10, -4 },
{ 89467, 10, -4 },
{ 83713, 10, -4 },
{ 40052, 10, -4 },
{ 80042, 10, -4 },
{ 33343, 10, -4 },
{ 74176, 10, -4 },
{ 88861, 10, -4 },
{ 37082, 10, -4 },
{ 23199, 10, -4 },
{ 22027, 10, -4 },
{ 9838, 10, -3 },
{ 26989, 10, -4 },
{ 2, 10, 0 },
{ 96692, 10, -4 },
{ 81609, 10, -4 },
{ 96837, 10, -4 },
{ 82335, 10, -4 },
{ 77342, 10, -4 },
{ 85103, 10, -4 },
{ 100346, 10, -4 },
{ 97964, 10, -4 },
{ 94018, 10, -4 },
{ 88417, 10, -4 },
{ 62176, 10, -4 },
{ 5521, 10, -3 },
{ 88207, 10, -4 },
{ 82853, 10, -4 },
{ 50696, 10, -4 },
{ 48976, 10, -4 },
{ 6891, 10, -3 },
{ 100466, 10, -4 },
{ 104473, 10, -4 },
{ 96674, 10, -4 },
{ 48024, 10, -4 },
{ 36712, 10, -4 },
{ 69122, 10, -4 },
{ 61866, 10, -4 },
{ 74936, 10, -4 },
{ 78704, 10, -4 },
{ 66507, 10, -4 },
{ 27891, 10, -4 },
{ 51951, 10, -4 },
{ 59207, 10, -4 },
{ 91295, 10, -4 },
{ 95392, 10, -4 },
{ 8764, 10, -3 },
{ 87207, 10, -4 },
{ 8939, 10, -3 },
{ 3263, 10, -3 },
{ 68164, 10, -4 },
{ 7266, 10, -3 },
{ 80188, 10, -4 },
{ 87557, 10, -4 },
{ 41319, 10, -4 },
{ 19067, 10, -4 },
{ 2613, 10, -3 },
{ 17379, 10, -4 },
{ 17923, 10, -4 },
{ 96479, 10, -4 },
{ 104281, 10, -4 },
{ 100281, 10, -4 },
{ 25142, 10, -4 },
{ 13941, 10, -4 },
{ 92232, 10, -4 },
{ 100998, 10, -4 },
{ 101152, 10, -4 }
},
y {
{ 4766, 10, -4 },
{ 12067, 10, -4 },
{ -6493, 10, -4 },
{ -32082, 10, -4 },
{ -44204, 10, -4 },
{ 38884, 10, -4 },
{ 7131, 10, -4 },
{ -37425, 10, -4 },
{ -18147, 10, -4 },
{ 31066, 10, -4 },
{ 21317, 10, -4 },
{ 17109, 10, -4 },
{ 3429, 10, -3 },
{ 14115, 10, -4 },
{ 27264, 10, -4 },
{ 34207, 10, -4 },
{ 16978, 10, -4 },
{ 38884, 10, -4 },
{ 44064, 10, -4 },
{ 21317, 10, -4 },
{ 11568, 10, -4 },
{ 31066, 10, -4 },
{ 14114, 10, -4 },
{ 5364, 10, -4 },
{ 47122, 10, -4 },
{ -3532, 10, -4 },
{ -12278, 10, -4 },
{ 14574, 10, -4 },
{ -11146, 10, -4 },
{ -17372, 10, -4 },
{ -27308, 10, -4 },
{ -35134, 10, -4 },
{ -3311, 10, -4 },
{ -20104, 10, -4 },
{ 5803, 10, -4 },
{ -36265, 10, -4 },
{ -3004, 10, -3 },
{ -20596, 10, -4 },
{ 7713, 10, -4 },
{ -30352, 10, -4 },
{ -34138, 10, -4 },
{ -34501, 10, -4 },
{ -26803, 10, -4 },
{ -47122, 10, -4 },
{ -13886, 10, -4 },
{ -44058, 10, -4 },
{ -28879, 10, -4 },
{ 126, 10, -4 },
{ -16951, 10, -4 },
{ -46368, 10, -4 },
{ -38727, 10, -4 },
{ -39276, 10, -4 },
{ 26884, 10, -4 },
{ 12874, 10, -4 },
{ 38445, 10, -4 },
{ 10435, 10, -4 },
{ 8569, 10, -4 },
{ 2487, 10, -3 },
{ 32489, 10, -4 },
{ 34709, 10, -4 },
{ 4038, 10, -3 },
{ 44929, 10, -4 },
{ 41575, 10, -4 },
{ 50206, 10, -4 },
{ 44301, 10, -4 },
{ 35914, 10, -4 },
{ 28376, 10, -4 },
{ 2838, 10, -4 },
{ 41219, 10, -4 },
{ 49018, 10, -4 },
{ 53025, 10, -4 },
{ -11764, 10, -4 },
{ 20065, 10, -4 },
{ -7459, 10, -4 },
{ -5378, 10, -4 },
{ -1193, 10, -3 },
{ -24663, 10, -4 },
{ -41323, 10, -4 },
{ 6007, 10, -4 },
{ -39953, 10, -4 },
{ -42034, 10, -4 },
{ 1789, 10, -4 },
{ 9541, 10, -4 },
{ 13638, 10, -4 },
{ -35474, 10, -4 },
{ -27861, 10, -4 },
{ -15487, 10, -4 },
{ -45606, 10, -4 },
{ -53134, 10, -4 },
{ -48638, 10, -4 },
{ -7824, 10, -4 },
{ -48584, 10, -4 },
{ -24256, 10, -4 },
{ 4774, 10, -4 },
{ 423, 10, -3 },
{ -4521, 10, -4 },
{ -22853, 10, -4 },
{ -18852, 10, -4 },
{ -1105, 10, -3 },
{ -52286, 10, -4 },
{ -4004, 10, -3 },
{ -43583, 10, -4 },
{ -43736, 10, -4 },
{ -34969, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
10,
11,
12,
13,
17,
20,
23,
23,
24,
26,
27,
28,
30,
31,
32,
33,
34,
37,
41,
41,
43,
46,
47,
50
},
aid2 {
17,
24,
34,
43,
6,
21,
15,
19,
20,
23,
24,
28,
26,
33,
26,
35,
29,
42,
36,
35,
37,
41,
43,
46,
47,
50,
51,
51
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 141, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371F07FB800000000000000000000000000000162C000003C78
F1020580180058B1FE00001E00100000000F2CC19E0632CEF3C99400A80324F24C008288202122
200899213E6C980C26FAC4F59B84302866D019C8E807B8D9F38FA0000202000A00005000040400
140000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
17-ethyl-5-[(15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetra
cyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-dia
zapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carbo
xylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "17-ethyl-5-[(15Z)-15-ethylidene-18-methoxycarbonyl-17-meth
yl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]
-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5
,7-tetraene-1-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
17-ethyl-5-[(15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-dia
zatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetr
aen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
17-ethyl-5-[(15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetra
cyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-dia
zapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carbo
xylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
17-ethyl-5-[(15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetra
cyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-dia
zapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carbo
xylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(15Z)-18-carbomethoxy-15-ethylidene-17-methyl-10,17-dia
zatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-ethyl-6-
methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-
tetraene-1-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(1
5-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3
)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,3
3,35,40,44-45H,7,15-22H2,1-6H3/b25-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QJHYXWBJZHUJGS-ZNLRHDTNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 61, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "704.39377077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C43H52N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "704.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC7C(C(CC8=C6NC9=
CC=CC=C89)N(CC7=CC)C)C(=O)OC)OC)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC\7C(C(CC8=C6NC9
=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC)OC)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 "2021.10.14"
},
value fval { 999, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "704.39377077"
}
},
count {
heavy-atom 52,
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
}
}
}