PC-Compounds ::= {
{
id {
id cid 11953931
},
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,
28,
28,
29,
29,
29,
30,
30,
30,
30,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
39,
40,
40,
41,
41,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
52,
52,
52
},
aid2 {
21,
35,
21,
31,
47,
42,
52,
42,
10,
16,
18,
17,
24,
68,
34,
40,
44,
36,
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,
26,
27,
69,
70,
71,
31,
72,
28,
73,
29,
31,
32,
36,
74,
32,
33,
38,
75,
76,
77,
34,
42,
78,
37,
79,
80,
81,
82,
39,
39,
83,
84,
40,
45,
41,
85,
86,
43,
46,
48,
88,
89,
90,
49,
91,
50,
92,
93,
94,
95,
51,
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,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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 13,
bottom 11,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 17,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 14,
top 16,
bottom 15,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 19,
bottom 15,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 32,
bottom 36,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 32,
top 38,
bottom 33,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 30,
top 34,
bottom 42,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 8,
top 33,
bottom 37,
below 79,
parity clockwise,
type tetrahedral
},
planar {
left 38,
ltop 30,
lbottom 40,
right 45,
rtop 49,
rbottom 91,
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,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104
},
conformers {
{
x {
{ 10973, 10, -3 },
{ 92412, 10, -4 },
{ 53912, 10, -4 },
{ 27248, 10, -4 },
{ 34007, 10, -4 },
{ 100615, 10, -4 },
{ 94255, 10, -4 },
{ 40133, 10, -4 },
{ 79311, 10, -4 },
{ 10685, 10, -3 },
{ 104624, 10, -4 },
{ 122127, 10, -4 },
{ 116755, 10, -4 },
{ 11215, 10, -3 },
{ 124445, 10, -4 },
{ 117657, 10, -4 },
{ 95615, 10, -4 },
{ 90615, 10, -4 },
{ 118867, 10, -4 },
{ 86605, 10, -4 },
{ 102399, 10, -4 },
{ 8438, 10, -3 },
{ 79754, 10, -4 },
{ 84472, 10, -4 },
{ 128388, 10, -4 },
{ 6941, 10, -3 },
{ 79173, 10, -4 },
{ 68821, 10, -4 },
{ 63604, 10, -4 },
{ 45641, 10, -4 },
{ 63906, 10, -4 },
{ 53726, 10, -4 },
{ 44087, 10, -4 },
{ 49972, 10, -4 },
{ 107505, 10, -4 },
{ 6949, 10, -3 },
{ 59851, 10, -4 },
{ 3603, 10, -3 },
{ 67935, 10, -4 },
{ 3335, 10, -3 },
{ 76809, 10, -4 },
{ 36839, 10, -4 },
{ 83825, 10, -4 },
{ 42163, 10, -4 },
{ 28908, 10, -4 },
{ 79353, 10, -4 },
{ 49199, 10, -4 },
{ 93872, 10, -4 },
{ 31428, 10, -4 },
{ 89339, 10, -4 },
{ 96647, 10, -4 },
{ 2, 10, 0 },
{ 108741, 10, -4 },
{ 124277, 10, -4 },
{ 122661, 10, -4 },
{ 10716, 10, -3 },
{ 114922, 10, -4 },
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{ 2964, 10, -3 },
{ 8213, 10, -3 },
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{ 43421, 10, -4 },
{ 48234, 10, -4 },
{ 22931, 10, -4 },
{ 74926, 10, -4 },
{ 54668, 10, -4 },
{ 46278, 10, -4 },
{ 43731, 10, -4 },
{ 98196, 10, -4 },
{ 37428, 10, -4 },
{ 3299, 10, -3 },
{ 25428, 10, -4 },
{ 90931, 10, -4 },
{ 102645, 10, -4 },
{ 15728, 10, -4 },
{ 15506, 10, -4 },
{ 24272, 10, -4 }
},
y {
{ 4736, 10, -4 },
{ 12037, 10, -4 },
{ 6103, 10, -4 },
{ -30138, 10, -4 },
{ -42562, 10, -4 },
{ 38855, 10, -4 },
{ 7101, 10, -4 },
{ -3604, 10, -3 },
{ -18417, 10, -4 },
{ 31036, 10, -4 },
{ 21287, 10, -4 },
{ 17079, 10, -4 },
{ 3426, 10, -3 },
{ 14085, 10, -4 },
{ 27234, 10, -4 },
{ 34177, 10, -4 },
{ 16948, 10, -4 },
{ 38855, 10, -4 },
{ 44034, 10, -4 },
{ 21287, 10, -4 },
{ 11538, 10, -4 },
{ 31036, 10, -4 },
{ 14084, 10, -4 },
{ 5334, 10, -4 },
{ 47092, 10, -4 },
{ 14544, 10, -4 },
{ -3561, 10, -4 },
{ -334, 10, -3 },
{ -11872, 10, -4 },
{ -16203, 10, -4 },
{ 5774, 10, -4 },
{ -10317, 10, -4 },
{ -26082, 10, -4 },
{ -34166, 10, -4 },
{ -5013, 10, -4 },
{ -19956, 10, -4 },
{ -35721, 10, -4 },
{ -1902, 10, -3 },
{ -29835, 10, -4 },
{ -2867, 10, -3 },
{ -34316, 10, -4 },
{ -32971, 10, -4 },
{ -27274, 10, -4 },
{ -45831, 10, -4 },
{ -11999, 10, -4 },
{ -44353, 10, -4 },
{ 14923, 10, -4 },
{ -29781, 10, -4 },
{ -2321, 10, -4 },
{ -47092, 10, -4 },
{ -39757, 10, -4 },
{ -37028, 10, -4 },
{ 39323, 10, -4 },
{ 8855, 10, -4 },
{ 36144, 10, -4 },
{ 10406, 10, -4 },
{ 8539, 10, -4 },
{ 2484, 10, -3 },
{ 32459, 10, -4 },
{ 3468, 10, -3 },
{ 4035, 10, -3 },
{ 44899, 10, -4 },
{ 41545, 10, -4 },
{ 50177, 10, -4 },
{ 44272, 10, -4 },
{ 35884, 10, -4 },
{ 28346, 10, -4 },
{ 2809, 10, -4 },
{ 41189, 10, -4 },
{ 48988, 10, -4 },
{ 52995, 10, -4 },
{ 20035, 10, -4 },
{ -8984, 10, -4 },
{ -4156, 10, -4 },
{ -8576, 10, -4 },
{ -4651, 10, -4 },
{ -642, 10, -3 },
{ -232, 10, -2 },
{ -42665, 10, -4 },
{ -3634, 10, -4 },
{ -11058, 10, -4 },
{ -6393, 10, -4 },
{ -41387, 10, -4 },
{ -39618, 10, -4 },
{ -25939, 10, -4 },
{ -33638, 10, -4 },
{ -12895, 10, -4 },
{ -4709, 10, -3 },
{ -51902, 10, -4 },
{ -44573, 10, -4 },
{ -13646, 10, -4 },
{ -48695, 10, -4 },
{ 17844, 10, -4 },
{ 20391, 10, -4 },
{ 12001, 10, -4 },
{ -25338, 10, -4 },
{ -3884, 10, -4 },
{ 3679, 10, -4 },
{ -759, 10, -4 },
{ -53084, 10, -4 },
{ -41327, 10, -4 },
{ -32534, 10, -4 },
{ -413, 10, -2 },
{ -41522, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wavy,
wedge-down,
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,
29,
30,
33,
34,
36,
39,
41,
41,
43,
46,
48,
50
},
aid2 {
17,
24,
36,
43,
53,
21,
54,
19,
20,
23,
24,
26,
27,
31,
28,
31,
74,
75,
42,
79,
39,
41,
43,
46,
48,
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
200899213E6C980C26FAC4F59B84302866D011C8E807B8D9F38FC0400140000A00009080068000
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
(1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbony
l-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetra
en-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(1
0),4,6,8-tetraene-1-carboxylate"
},
{
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 "(1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethyliden
e-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadec
a-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.
013,18]nonadeca-2(10),4,6,8-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
(1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diaz
atetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetra
en-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-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
(1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbony
l-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetra
en-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(1
0),4,6,8-tetraene-1-carboxylate"
},
{
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
(1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbony
l-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetra
en-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(1
0),4,6,8-tetraene-1-carboxylate"
},
{
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 "(1S,15S,17S,18S)-6-[(1R,12R,14R,15E)-18-carbomethoxy-15-et
hylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,
8-tetraen-12-yl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013
,18]nonadeca-2(10),4,6,8-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/c1-7-24-15-23-20-43(42(49)52-6)39-27(1
3-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3
)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,2
8,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,
40-,43+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VCMIRXRRQJNZJT-XRMSBCOFSA-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=CC(=C(C=C45)OC)C6CC7C(C(CC8=C
6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)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 "CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)O
C)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)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 7,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}