PC-Compounds ::= {
{
id {
id cid 73603991
},
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
},
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,
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,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
29,
30,
30,
31,
31,
32,
33,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
39,
40,
40,
41,
42,
42,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
49,
51,
51,
51
},
aid2 {
24,
47,
24,
33,
90,
50,
51,
50,
12,
19,
23,
11,
22,
63,
31,
40,
45,
38,
39,
81,
11,
12,
15,
20,
14,
16,
13,
52,
17,
18,
21,
17,
24,
53,
19,
54,
55,
18,
56,
57,
58,
59,
60,
61,
26,
62,
22,
27,
25,
64,
28,
25,
65,
66,
67,
30,
33,
34,
68,
36,
69,
31,
32,
37,
38,
32,
70,
35,
71,
39,
41,
36,
72,
42,
44,
46,
73,
40,
74,
75,
43,
41,
76,
77,
78,
43,
79,
80,
50,
49,
82,
83,
48,
84,
85,
48,
86,
87,
88,
89,
91,
92,
93,
94,
95,
96,
97
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 12,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 10,
bottom 14,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 13,
bottom 10,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 17,
bottom 18,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 17,
bottom 24,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 26,
bottom 15,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 31,
top 37,
bottom 32,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 35,
bottom 29,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 31,
top 42,
bottom 44,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
conformers {
{
x {
{ 139276, 10, -4 },
{ 130616, 10, -4 },
{ 77008, 10, -4 },
{ 27431, 10, -4 },
{ 39021, 10, -4 },
{ 97964, 10, -4 },
{ 111203, 10, -4 },
{ 65212, 10, -4 },
{ 55206, 10, -4 },
{ 104635, 10, -4 },
{ 113295, 10, -4 },
{ 104635, 10, -4 },
{ 113295, 10, -4 },
{ 121955, 10, -4 },
{ 94917, 10, -4 },
{ 109295, 10, -4 },
{ 121955, 10, -4 },
{ 109295, 10, -4 },
{ 91386, 10, -4 },
{ 97265, 10, -4 },
{ 115507, 10, -4 },
{ 101316, 10, -4 },
{ 98774, 10, -4 },
{ 130616, 10, -4 },
{ 107929, 10, -4 },
{ 81876, 10, -4 },
{ 86984, 10, -4 },
{ 95367, 10, -4 },
{ 60209, 10, -4 },
{ 79932, 10, -4 },
{ 58266, 10, -4 },
{ 71042, 10, -4 },
{ 74929, 10, -4 },
{ 8084, 10, -3 },
{ 49376, 10, -4 },
{ 8506, 10, -3 },
{ 70851, 10, -4 },
{ 53263, 10, -4 },
{ 64096, 10, -4 },
{ 74102, 10, -4 },
{ 6604, 10, -3 },
{ 4243, 10, -3 },
{ 44373, 10, -4 },
{ 39866, 10, -4 },
{ 63269, 10, -4 },
{ 47433, 10, -4 },
{ 147936, 10, -4 },
{ 54379, 10, -4 },
{ 37787, 10, -4 },
{ 36942, 10, -4 },
{ 2, 10, 0 },
{ 97274, 10, -4 },
{ 127325, 10, -4 },
{ 88781, 10, -4 },
{ 94707, 10, -4 },
{ 103425, 10, -4 },
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{ 124076, 10, -4 },
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{ 69314, 10, -4 },
{ 7689, 10, -3 },
{ 8012, 10, -3 },
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{ 39144, 10, -4 },
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{ 36498, 10, -4 },
{ 31722, 10, -4 },
{ 15851, 10, -4 },
{ 15392, 10, -4 },
{ 24149, 10, -4 }
},
y {
{ -21503, 10, -4 },
{ -36503, 10, -4 },
{ -218, 10, -2 },
{ 11331, 10, -4 },
{ -154, 10, -3 },
{ -4133, 10, -4 },
{ -36222, 10, -4 },
{ 33696, 10, -4 },
{ 2901, 10, -4 },
{ -21503, 10, -4 },
{ -26503, 10, -4 },
{ -11503, 10, -4 },
{ -6503, 10, -4 },
{ -21503, 10, -4 },
{ -19411, 10, -4 },
{ -20503, 10, -4 },
{ -11503, 10, -4 },
{ -12503, 10, -4 },
{ -8854, 10, -4 },
{ -28174, 10, -4 },
{ 3161, 10, -4 },
{ -37252, 10, -4 },
{ 5748, 10, -4 },
{ -26503, 10, -4 },
{ 9555, 10, -4 },
{ -5764, 10, -4 },
{ -26942, 10, -4 },
{ -45727, 10, -4 },
{ 18298, 10, -4 },
{ 3379, 10, -4 },
{ 27442, 10, -4 },
{ 6267, 10, -4 },
{ -12019, 10, -4 },
{ -35277, 10, -4 },
{ 3033, 10, -3 },
{ -44733, 10, -4 },
{ 15327, 10, -4 },
{ 12044, 10, -4 },
{ 13, 10, -4 },
{ 30808, 10, -4 },
{ -913, 10, -3 },
{ 24075, 10, -4 },
{ 14932, 10, -4 },
{ 3342, 10, -3 },
{ 42839, 10, -4 },
{ 39473, 10, -4 },
{ -26503, 10, -4 },
{ 45727, 10, -4 },
{ 43201, 10, -4 },
{ 8241, 10, -4 },
{ 464, 10, -3 },
{ -15753, 10, -4 },
{ -18403, 10, -4 },
{ -20304, 10, -4 },
{ -25608, 10, -4 },
{ -18508, 10, -4 },
{ -18707, 10, -4 },
{ -1258, 10, -3 },
{ -5677, 10, -4 },
{ -7587, 10, -4 },
{ -143, 10, -2 },
{ -1489, 10, -3 },
{ -40836, 10, -4 },
{ 5126, 10, -4 },
{ 11777, 10, -4 },
{ 5272, 10, -4 },
{ 15682, 10, -4 },
{ -21252, 10, -4 },
{ -51359, 10, -4 },
{ 7527, 10, -4 },
{ 24815, 10, -4 },
{ -34611, 10, -4 },
{ -49766, 10, -4 },
{ 932, 10, -3 },
{ 13921, 10, -4 },
{ 29317, 10, -4 },
{ 36769, 10, -4 },
{ -13279, 10, -4 },
{ 29333, 10, -4 },
{ 21753, 10, -4 },
{ -1247, 10, -4 },
{ 33204, 10, -4 },
{ 2728, 10, -3 },
{ 43055, 10, -4 },
{ 48978, 10, -4 },
{ 41389, 10, -4 },
{ -31873, 10, -4 },
{ -29603, 10, -4 },
{ -21134, 10, -4 },
{ -25949, 10, -4 },
{ 51792, 10, -4 },
{ 4449, 10, -3 },
{ 49266, 10, -4 },
{ 41912, 10, -4 },
{ 9247, 10, -4 },
{ 491, 10, -4 },
{ 32, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
10,
11,
12,
13,
14,
19,
20,
20,
22,
26,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
39
},
aid2 {
15,
7,
52,
21,
24,
62,
22,
27,
28,
30,
33,
34,
36,
37,
32,
71,
39,
41,
36,
44,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 166, 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 9
},
{
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 3
},
{
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 6
},
{
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 '00000371F07FB800000000000000000000000000000162C58B003060
C1830000000058814000001E00100800000FACC1980632CE83C00600880224D248008200002122
000888010E6CC808263AC2F19384700866D019C8F94798D9F39FA8000202000A0000D000048408
340000000000000000'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
(1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbony
l-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-
4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetr
aene-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 "(1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-5-hydrox
y-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7
),3,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]hen
eicosa-3,5,7,14-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
(1R,9R,11R,16R,18R,21S)-11-[(1R<
/I>,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapen
tacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7)
,3,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9<
/SUP>.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxyl
ate"
},
{
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
(1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbony
l-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-
4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetr
aene-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
(1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-10-methoxycarbonyl-5-oxidan
yl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen
-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tet
raene-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 "(1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-10-carbomethoxy-1
2-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3
,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]heneic
osa-3,5,7,14-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/C42H46N4O5/c1-4-38-11-7-16-45-18-15-40(36(38)45)2
7-19-24(32(47)20-30(27)43-33(40)25(21-38)34(48)50-2)31-23-41-26-9-5-6-10-29(26
)44-42(41)14-13-39(22-28(42)35(49)51-3)12-8-17-46(31)37(39)41/h5-12,19-20,28,3
1,36-37,43-44,47H,4,13-18,21-23H2,1-3H3/t28-,31+,36-,37-,38-,39+,40-,41+,42+/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NDMDKGFUSZTFFJ-YKNRIZOKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 55, 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 "686.34682058"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H46N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "686.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)C6CC78C9N6CC
=CC91CCC7(C(C1)C(=O)OC)NC1=CC=CC=C81)O)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 "CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)[
C@H]6C[C@@]78[C@H]9N6CC=C[C@]91CC[C@]7([C@@H](C1)C(=O)OC)NC1=CC=CC=C81)O)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 { 103, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "686.34682058"
}
},
count {
heavy-atom 51,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}