PC-Compounds ::= {
{
id {
id cid 73603992
},
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
},
element {
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,
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,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
36,
38,
38,
39,
40,
40,
40,
41,
41,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
49,
50,
50,
50,
52,
52,
52,
53,
53,
53
},
aid2 {
14,
16,
37,
52,
35,
89,
37,
48,
96,
51,
53,
51,
13,
17,
20,
22,
27,
66,
28,
38,
45,
36,
39,
80,
13,
14,
18,
21,
15,
54,
16,
55,
19,
22,
23,
17,
56,
25,
57,
24,
58,
59,
20,
60,
61,
62,
63,
29,
64,
65,
24,
27,
33,
37,
31,
35,
28,
30,
34,
36,
41,
32,
67,
68,
69,
70,
31,
39,
71,
40,
44,
46,
47,
72,
38,
73,
74,
43,
42,
75,
76,
43,
42,
77,
78,
48,
79,
51,
81,
50,
82,
83,
49,
84,
85,
49,
86,
48,
87,
88,
90,
91,
92,
93,
94,
95,
97,
98,
99
},
order {
single,
single,
single,
single,
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,
double,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 18,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 12,
bottom 15,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 22,
bottom 19,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 17,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 16,
bottom 25,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 28,
top 34,
bottom 30,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 32,
bottom 26,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 28,
top 40,
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,
98,
99
},
conformers {
{
x {
{ 94608, 10, -4 },
{ 138511, 10, -4 },
{ 94605, 10, -4 },
{ 147171, 10, -4 },
{ 135631, 10, -4 },
{ 36867, 10, -4 },
{ 54187, 10, -4 },
{ 103591, 10, -4 },
{ 137221, 10, -4 },
{ 45361, 10, -4 },
{ 61659, 10, -4 },
{ 11253, 10, -3 },
{ 11253, 10, -3 },
{ 103591, 10, -4 },
{ 12119, 10, -3 },
{ 9453, 10, -3 },
{ 9453, 10, -3 },
{ 12119, 10, -3 },
{ 117539, 10, -4 },
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{ 11253, 10, -3 },
{ 129851, 10, -4 },
{ 123283, 10, -4 },
{ 129851, 10, -4 },
{ 85889, 10, -4 },
{ 5351, 10, -3 },
{ 13317, 10, -3 },
{ 45397, 10, -4 },
{ 12119, 10, -3 },
{ 697, 10, -2 },
{ 77776, 10, -4 },
{ 3732, 10, -3 },
{ 117075, 10, -4 },
{ 62816, 10, -4 },
{ 85925, 10, -4 },
{ 53546, 10, -4 },
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{ 69736, 10, -4 },
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{ 29208, 10, -4 },
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{ 29172, 10, -4 },
{ 2, 10, 0 },
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{ 147171, 10, -4 },
{ 36906, 10, -4 },
{ 105169, 10, -4 },
{ 106753, 10, -4 },
{ 8833, 10, -3 },
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{ 123555, 10, -4 },
{ 101651, 10, -4 },
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{ 144071, 10, -4 },
{ 1418, 10, -2 },
{ 30706, 10, -4 },
{ 36929, 10, -4 },
{ 43105, 10, -4 }
},
y {
{ 27854, 10, -4 },
{ 32226, 10, -4 },
{ -1233, 10, -3 },
{ 17226, 10, -4 },
{ -35458, 10, -4 },
{ -27226, 10, -4 },
{ -27159, 10, -4 },
{ 1879, 10, -4 },
{ 555, 10, -4 },
{ 15849, 10, -4 },
{ -1213, 10, -3 },
{ 17226, 10, -4 },
{ 7226, 10, -4 },
{ 22572, 10, -4 },
{ 2226, 10, -4 },
{ 17434, 10, -4 },
{ 7018, 10, -4 },
{ 22226, 10, -4 },
{ -7017, 10, -4 },
{ -7213, 10, -4 },
{ 27226, 10, -4 },
{ 7226, 10, -4 },
{ -7492, 10, -4 },
{ 17226, 10, -4 },
{ 1984, 10, -4 },
{ 1859, 10, -4 },
{ -8523, 10, -4 },
{ 6502, 10, -4 },
{ 32226, 10, -4 },
{ 1922, 10, -4 },
{ 6627, 10, -4 },
{ 1797, 10, -4 },
{ -1578, 10, -3 },
{ 7815, 10, -4 },
{ -7363, 10, -4 },
{ -7488, 10, -4 },
{ 22226, 10, -4 },
{ 20553, 10, -4 },
{ -7425, 10, -4 },
{ -755, 10, -3 },
{ -17913, 10, -4 },
{ -12192, 10, -4 },
{ -12068, 10, -4 },
{ -3236, 10, -4 },
{ 20491, 10, -4 },
{ 6439, 10, -4 },
{ -25268, 10, -4 },
{ -26342, 10, -4 },
{ 15786, 10, -4 },
{ 173, 10, -3 },
{ -22192, 10, -4 },
{ 37226, 10, -4 },
{ -37226, 10, -4 },
{ 11476, 10, -4 },
{ 27905, 10, -4 },
{ 17457, 10, -4 },
{ -1482, 10, -4 },
{ 26975, 10, -4 },
{ 26975, 10, -4 },
{ -13178, 10, -4 },
{ -8517, 10, -4 },
{ -8948, 10, -4 },
{ -13342, 10, -4 },
{ 33052, 10, -4 },
{ 26149, 10, -4 },
{ 1833, 10, -4 },
{ 1078, 10, -3 },
{ 26856, 10, -4 },
{ 35326, 10, -4 },
{ 37595, 10, -4 },
{ 12826, 10, -4 },
{ -15066, 10, -4 },
{ 2667, 10, -4 },
{ 11381, 10, -4 },
{ 24049, 10, -4 },
{ 25796, 10, -4 },
{ -6497, 10, -4 },
{ -13384, 10, -4 },
{ -18484, 10, -4 },
{ -1833, 10, -3 },
{ -18268, 10, -4 },
{ -8001, 10, -4 },
{ -7971, 10, -4 },
{ 25256, 10, -4 },
{ 25225, 10, -4 },
{ 3319, 10, -4 },
{ -30273, 10, -4 },
{ 18866, 10, -4 },
{ -1853, 10, -3 },
{ 7111, 10, -4 },
{ 4809, 10, -4 },
{ -3651, 10, -4 },
{ 31856, 10, -4 },
{ 40326, 10, -4 },
{ 42595, 10, -4 },
{ -36077, 10, -4 },
{ -3725, 10, -3 },
{ -43426, 10, -4 },
{ -37202, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
17,
23,
23,
25,
25,
26,
27,
28,
30,
30,
32,
33,
35,
39,
41,
47
},
aid2 {
21,
54,
1,
19,
1,
57,
27,
33,
31,
35,
34,
41,
67,
31,
39,
44,
47,
43,
43,
48,
48
}
}
}
}
}
},
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 { 175, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FB800000000000000000000001200000162C58B003C60
81020580000058814000001E00100800000E3CE1980632CE83C00600880224D248008200002122
000888010E6CC80A2632C2F19387700866D019D8F947F8FDFFDFA8000202000A00005000040400
140000000000000000'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,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-meth
oxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,1
3-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.0
17,20]icosa-2(7),3,5,9-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,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethy
l-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]no
nadeca-2(7),3,5,9,13-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1
.01,9.02,7.013,15.017,20]eicosa-2(7),3,5,9-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,12S,13S,15R,16R,20R)-12-ethyl-1
6-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,1
6-diazapentacyclo[10.6.1.01,9.02,7.016,19]non
adeca-2(7),3,5,9,13-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.
01,9.02,7.013,15.017,20]icosa-2(7)
,3,5,9-tetraene-10-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
(1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-meth
oxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,1
3-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.0
17,20]icosa-2(7),3,5,9-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,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-10-methoxycarbony
l-5-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,
13-pentaen-4-yl]-5-oxidanyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15
.017,20]icosa-2(7),3,5,9-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,12S,13S,15R,16R,20R)-16-[(1R,12R,19S)-10-carbomethoxy-
12-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]-12-ethyl-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01
,9.02,7.013,15.017,20]eicosa-2(7),3,5,9-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/C42H46N4O7/c1-5-39-10-7-13-45-14-11-42(37(39)45)2
6-17-22(29(48)18-28(26)44-32(42)23(19-39)35(49)51-3)30-31-34(53-31)40(6-2)20-2
4(36(50)52-4)33-41(12-15-46(30)38(40)41)25-9-8-21(47)16-27(25)43-33/h7-10,16-1
8,30-31,34,37-38,43-44,47-48H,5-6,11-15,19-20H2,1-4H3/t30-,31-,34-,37+,38+,39+
,40-,41+,42+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LYIGHNVZRJJMOV-FTYDJIKKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "718.33664982"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H46N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "718.8"
},
{
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)C6C7C(O7)C8(
CC(=C9C1(C8N6CC1)C1=C(N9)C=C(C=C1)O)C(=O)OC)CC)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]6[C@@H]7[C@@H](O7)[C@]8(CC(=C9[C@@]1([C@H]8N6CC1)C1=C(N9)C=C(C=C1)O)C(=O)
OC)CC)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 { 136, 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 "718.33664982"
}
},
count {
heavy-atom 53,
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
}
}
}