PC-Compounds ::= {
{
id {
id cid 73265388
},
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,
105,
106,
107,
108,
109,
110,
111
},
element {
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
25,
26,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
34,
34,
34,
35,
36,
36,
36,
37,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
49,
49,
49,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
57,
57,
57
},
aid2 {
19,
35,
17,
72,
27,
41,
27,
33,
45,
35,
38,
54,
38,
14,
21,
25,
16,
23,
29,
37,
48,
91,
43,
44,
49,
14,
16,
18,
20,
15,
58,
19,
22,
24,
17,
59,
19,
27,
21,
60,
61,
62,
23,
28,
63,
64,
31,
65,
66,
30,
26,
67,
26,
68,
69,
70,
32,
71,
73,
74,
75,
33,
76,
77,
78,
79,
33,
34,
36,
37,
38,
40,
39,
80,
81,
42,
43,
46,
82,
83,
84,
85,
86,
87,
88,
44,
47,
89,
90,
92,
93,
94,
95,
96,
50,
97,
48,
51,
52,
50,
98,
99,
53,
55,
100,
56,
101,
57,
102,
103,
104,
105,
106,
56,
107,
108,
109,
110,
111
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 18,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 15,
bottom 13,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 19,
bottom 22,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 13,
bottom 17,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 15,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 32,
top 36,
bottom 37,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 36,
top 43,
bottom 46,
below 82,
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,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
conformers {
{
x {
{ 67316, 10, -4 },
{ 79991, 10, -4 },
{ 87422, 10, -4 },
{ 85344, 10, -4 },
{ 81015, 10, -4 },
{ 80188, 10, -4 },
{ 62997, 10, -4 },
{ 50237, 10, -4 },
{ 43052, 10, -4 },
{ 73846, 10, -4 },
{ 45124, 10, -4 },
{ 64141, 10, -4 },
{ 58449, 10, -4 },
{ 52195, 10, -4 },
{ 55083, 10, -4 },
{ 67592, 10, -4 },
{ 7048, 10, -3 },
{ 54598, 10, -4 },
{ 64226, 10, -4 },
{ 61815, 10, -4 },
{ 40163, 10, -4 },
{ 58173, 10, -4 },
{ 70958, 10, -4 },
{ 48828, 10, -4 },
{ 36797, 10, -4 },
{ 39686, 10, -4 },
{ 77912, 10, -4 },
{ 58927, 10, -4 },
{ 83357, 10, -4 },
{ 77212, 10, -4 },
{ 51482, 10, -4 },
{ 65181, 10, -4 },
{ 74324, 10, -4 },
{ 62091, 10, -4 },
{ 70406, 10, -4 },
{ 71602, 10, -4 },
{ 53181, 10, -4 },
{ 57551, 10, -4 },
{ 76142, 10, -4 },
{ 63715, 10, -4 },
{ 94854, 10, -4 },
{ 50091, 10, -4 },
{ 73051, 10, -4 },
{ 54631, 10, -4 },
{ 90797, 10, -4 },
{ 83434, 10, -4 },
{ 4015, 10, -3 },
{ 37086, 10, -4 },
{ 72064, 10, -4 },
{ 8145, 10, -3 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 89054, 10, -4 },
{ 74482, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 87232, 10, -4 },
{ 49568, 10, -4 },
{ 75906, 10, -4 },
{ 60361, 10, -4 },
{ 52186, 10, -4 },
{ 7029, 10, -3 },
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{ 34339, 10, -4 },
{ 6199, 10, -3 },
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{ 3298, 10, -3 },
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{ 46874, 10, -4 },
{ 47333, 10, -4 },
{ 56089, 10, -4 },
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{ 77666, 10, -4 },
{ 82942, 10, -4 },
{ 59108, 10, -4 },
{ 59566, 10, -4 },
{ 68322, 10, -4 },
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{ 99461, 10, -4 },
{ 99002, 10, -4 },
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{ 7434, 10, -3 },
{ 41131, 10, -4 },
{ 54306, 10, -4 },
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{ 89508, 10, -4 },
{ 96861, 10, -4 },
{ 92086, 10, -4 },
{ 89342, 10, -4 },
{ 75261, 10, -4 },
{ 67431, 10, -4 },
{ 35313, 10, -4 },
{ 25152, 10, -4 },
{ 92201, 10, -4 },
{ 94861, 10, -4 },
{ 74806, 10, -4 },
{ 80673, 10, -4 },
{ 74157, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 93328, 10, -4 },
{ 86102, 10, -4 },
{ 81135, 10, -4 }
},
y {
{ -48271, 10, -4 },
{ -28724, 10, -4 },
{ -35415, 10, -4 },
{ -45196, 10, -4 },
{ 16179, 10, -4 },
{ -5986, 10, -3 },
{ 2905, 10, -4 },
{ 4472, 10, -4 },
{ -25984, 10, -4 },
{ -15978, 10, -4 },
{ 1892, 10, -3 },
{ 46252, 10, -4 },
{ -20981, 10, -4 },
{ -27927, 10, -4 },
{ -36817, 10, -4 },
{ -22924, 10, -4 },
{ -31814, 10, -4 },
{ -10624, 10, -4 },
{ -3876, 10, -3 },
{ -5145, 10, -4 },
{ -17094, 10, -4 },
{ -46327, 10, -4 },
{ -7088, 10, -4 },
{ -43763, 10, -4 },
{ -3293, 10, -3 },
{ -4182, 10, -3 },
{ -38505, 10, -4 },
{ 3745, 10, -4 },
{ -12888, 10, -4 },
{ -142, 10, -4 },
{ -53759, 10, -4 },
{ 10691, 10, -4 },
{ 8748, 10, -4 },
{ 20202, 10, -4 },
{ -57781, 10, -4 },
{ 23292, 10, -4 },
{ 24742, 10, -4 },
{ 11292, 10, -4 },
{ 32202, 10, -4 },
{ -65213, 10, -4 },
{ -42106, 10, -4 },
{ 34252, 10, -4 },
{ 41713, 10, -4 },
{ 43162, 10, -4 },
{ 141, 10, -2 },
{ 39068, 10, -4 },
{ 34226, 10, -4 },
{ 2477, 10, -3 },
{ 52381, 10, -4 },
{ 48886, 10, -4 },
{ 42021, 10, -4 },
{ 22452, 10, -4 },
{ 5538, 10, -3 },
{ 3507, 10, -4 },
{ 39938, 10, -4 },
{ 30087, 10, -4 },
{ 65213, 10, -4 },
{ -19843, 10, -4 },
{ -24691, 10, -4 },
{ -8338, 10, -4 },
{ -4913, 10, -4 },
{ -40049, 10, -4 },
{ -11349, 10, -4 },
{ -19219, 10, -4 },
{ -51213, 10, -4 },
{ -43416, 10, -4 },
{ -4966, 10, -3 },
{ -28044, 10, -4 },
{ -35841, 10, -4 },
{ -46427, 10, -4 },
{ 5034, 10, -4 },
{ -24116, 10, -4 },
{ -18784, 10, -4 },
{ -10972, 10, -4 },
{ -6991, 10, -4 },
{ -1431, 10, -4 },
{ -4961, 10, -3 },
{ -58366, 10, -4 },
{ -57907, 10, -4 },
{ 171, 10, -2 },
{ 22003, 10, -4 },
{ 27103, 10, -4 },
{ -61064, 10, -4 },
{ -6982, 10, -3 },
{ -69361, 10, -4 },
{ -46714, 10, -4 },
{ -46255, 10, -4 },
{ -37499, 10, -4 },
{ 42037, 10, -4 },
{ 47777, 10, -4 },
{ 14176, 10, -4 },
{ 49354, 10, -4 },
{ 44451, 10, -4 },
{ 8036, 10, -4 },
{ 12811, 10, -4 },
{ 20165, 10, -4 },
{ 37188, 10, -4 },
{ 57693, 10, -4 },
{ 56502, 10, -4 },
{ 47897, 10, -4 },
{ 16532, 10, -4 },
{ 50038, 10, -4 },
{ 57551, 10, -4 },
{ -2685, 10, -4 },
{ 3831, 10, -4 },
{ 9698, 10, -4 },
{ 44558, 10, -4 },
{ 2877, 10, -3 },
{ 66342, 10, -4 },
{ 71309, 10, -4 },
{ 64083, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
14,
15,
16,
17,
19,
20,
20,
23,
28,
30,
32,
34,
37,
39,
42,
47,
47,
48,
51,
52,
55
},
aid2 {
37,
48,
18,
58,
22,
59,
2,
1,
23,
28,
30,
32,
33,
33,
38,
42,
82,
47,
48,
51,
52,
55,
56,
56
}
}
}
}
}
},
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 { 169, 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 11
},
{
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 10
},
{
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 '00000371F07FBC00000000000000000000000000000162C580003060
C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122
200899217E6C980F26FEC4F59B86702867F019DBE807FAD9F39FA8000202000A00005080060408
14A000000000000000'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,9S,10S,11R,12R,19R)-11-acetoxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxyc
arbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen
-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.01
6,19]nonadeca-2,4,6,13-tetraene-10-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,9S,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)
-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3
(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacycl
o[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-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,9S,10S,11R,12R,19R)-11-acetylox
y-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazate
tracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta
en-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9<
/SUP>.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-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,9S,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methox
ycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta
en-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.
016,19]nonadeca-2,4,6,13-tetraene-10-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,9S,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methox
ycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta
en-12-yl]-5-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7
.016,19]nonadeca-2,4,6,13-tetraene-10-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,9S,10S,11R,12R,19R)-11-acetoxy-4-[(12S,14R)-12-carbome
thoxy-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-
pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.
6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-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/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(2
5-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-
43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-
15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38-,39+,42+,43+,44-,
45-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GBABOYUKABKIAF-SULIYOFUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "778.39416469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H54N4O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "778.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78
CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)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 "CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C
(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)
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 "2021.05.07"
},
value fval { 134, 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 "778.39416469"
}
},
count {
heavy-atom 57,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}