PC-Compounds ::= {
{
id {
id cid 73603994
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
22,
22,
24,
25,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
35,
36,
36,
36,
37,
38,
39,
39,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
46,
46,
47,
48,
49,
49,
49,
51,
51,
52,
52,
52
},
aid2 {
23,
49,
21,
23,
40,
89,
50,
52,
50,
12,
17,
19,
21,
26,
65,
27,
34,
42,
33,
37,
77,
12,
13,
16,
18,
14,
53,
15,
21,
23,
15,
20,
22,
54,
55,
17,
56,
57,
58,
59,
26,
30,
24,
28,
60,
24,
61,
41,
62,
63,
27,
31,
32,
33,
39,
29,
64,
35,
40,
36,
43,
46,
44,
68,
35,
37,
34,
66,
67,
38,
69,
70,
71,
38,
72,
73,
45,
50,
47,
74,
45,
75,
76,
48,
78,
79,
48,
80,
47,
81,
82,
51,
83,
85,
84,
86,
87,
88,
90,
91,
92,
93,
94
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 14,
bottom 11,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 21,
bottom 15,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 20,
bottom 15,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 24,
bottom 28,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 27,
top 32,
bottom 31,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 29,
bottom 25,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 43,
bottom 36,
below 46,
parity counterclockwise,
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
},
conformers {
{
x {
{ 92009, 10, -4 },
{ 78109, 10, -4 },
{ 89776, 10, -4 },
{ 48183, 10, -4 },
{ 29981, 10, -4 },
{ 31047, 10, -4 },
{ 63179, 10, -4 },
{ 66028, 10, -4 },
{ 73474, 10, -4 },
{ 46482, 10, -4 },
{ 66028, 10, -4 },
{ 6812, 10, -3 },
{ 74688, 10, -4 },
{ 78007, 10, -4 },
{ 82059, 10, -4 },
{ 57021, 10, -4 },
{ 55799, 10, -4 },
{ 57368, 10, -4 },
{ 67493, 10, -4 },
{ 82522, 10, -4 },
{ 74688, 10, -4 },
{ 87953, 10, -4 },
{ 83349, 10, -4 },
{ 7723, 10, -3 },
{ 59978, 10, -4 },
{ 57368, 10, -4 },
{ 64144, 10, -4 },
{ 6197, 10, -3 },
{ 58982, 10, -4 },
{ 48428, 10, -4 },
{ 60974, 10, -4 },
{ 6646, 10, -3 },
{ 50648, 10, -4 },
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{ 5264, 10, -3 },
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{ 7764, 10, -3 },
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{ 39368, 10, -4 },
{ 47478, 10, -4 },
{ 53458, 10, -4 },
{ 39368, 10, -4 },
{ 72478, 10, -4 },
{ 100669, 10, -4 },
{ 35504, 10, -4 },
{ 57916, 10, -4 },
{ 2, 10, 0 },
{ 59666, 10, -4 },
{ 87424, 10, -4 },
{ 85713, 10, -4 },
{ 55513, 10, -4 },
{ 50836, 10, -4 },
{ 49736, 10, -4 },
{ 53905, 10, -4 },
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{ 68839, 10, -4 },
{ 66028, 10, -4 },
{ 70313, 10, -4 },
{ 6152, 10, -3 },
{ 485, 10, -2 },
{ 83679, 10, -4 },
{ 82421, 10, -4 },
{ 72325, 10, -4 },
{ 43707, 10, -4 },
{ 50351, 10, -4 },
{ 485, 10, -2 },
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{ 82626, 10, -4 },
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{ 54491, 10, -4 },
{ 64104, 10, -4 },
{ 20382, 10, -4 },
{ 13812, 10, -4 },
{ 19618, 10, -4 }
},
y {
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{ 61859, 10, -4 },
{ 55123, 10, -4 },
{ 11629, 10, -4 },
{ -45153, 10, -4 },
{ -27866, 10, -4 },
{ 19186, 10, -4 },
{ 57462, 10, -4 },
{ -39158, 10, -4 },
{ -21273, 10, -4 },
{ 37462, 10, -4 },
{ 27744, 10, -4 },
{ 42462, 10, -4 },
{ 26714, 10, -4 },
{ 35791, 10, -4 },
{ 33396, 10, -4 },
{ 22398, 10, -4 },
{ 42462, 10, -4 },
{ 10439, 10, -4 },
{ 18068, 10, -4 },
{ 52462, 10, -4 },
{ 25677, 10, -4 },
{ 47462, 10, -4 },
{ 9876, 10, -4 },
{ -30216, 10, -4 },
{ 52462, 10, -4 },
{ -38583, 10, -4 },
{ 2103, 10, -4 },
{ -46374, 10, -4 },
{ 37116, 10, -4 },
{ -14056, 10, -4 },
{ -21268, 10, -4 },
{ -2964, 10, -3 },
{ -31366, 10, -4 },
{ -6264, 10, -4 },
{ -45799, 10, -4 },
{ -13481, 10, -4 },
{ -37432, 10, -4 },
{ 57809, 10, -4 },
{ 2678, 10, -4 },
{ 16545, 10, -4 },
{ -47525, 10, -4 },
{ -54742, 10, -4 },
{ 42254, 10, -4 },
{ -5114, 10, -4 },
{ -54711, 10, -4 },
{ 5267, 10, -3 },
{ -55317, 10, -4 },
{ 47462, 10, -4 },
{ -36817, 10, -4 },
{ -63662, 10, -4 },
{ -44538, 10, -4 },
{ 28625, 10, -4 },
{ 32684, 10, -4 },
{ 408, 10, -2 },
{ 3941, 10, -3 },
{ 32978, 10, -4 },
{ 23694, 10, -4 },
{ 16494, 10, -4 },
{ 2838, 10, -4 },
{ 17782, 10, -4 },
{ 30696, 10, -4 },
{ 4348, 10, -4 },
{ -31497, 10, -4 },
{ 63662, 10, -4 },
{ -16411, 10, -4 },
{ -17522, 10, -4 },
{ 30916, 10, -4 },
{ -34972, 10, -4 },
{ -26455, 10, -4 },
{ -6646, 10, -4 },
{ -47557, 10, -4 },
{ -5196, 10, -3 },
{ 64008, 10, -4 },
{ 11526, 10, -4 },
{ 15902, 10, -4 },
{ -20892, 10, -4 },
{ -51795, 10, -4 },
{ -43839, 10, -4 },
{ -5991, 10, -3 },
{ 39133, 10, -4 },
{ -4733, 10, -4 },
{ -54329, 10, -4 },
{ -60867, 10, -4 },
{ 55791, 10, -4 },
{ 42093, 10, -4 },
{ 50562, 10, -4 },
{ 52832, 10, -4 },
{ 12011, 10, -4 },
{ -68831, 10, -4 },
{ -64044, 10, -4 },
{ -3835, 10, -3 },
{ -44156, 10, -4 },
{ -50726, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
18,
18,
19,
25,
26,
27,
28,
28,
29,
30,
31,
31,
37,
39,
40,
44
},
aid2 {
16,
53,
23,
22,
26,
30,
60,
32,
39,
64,
35,
40,
46,
44,
35,
37,
45,
47,
45,
47
}
}
}
}
}
},
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 { 176, 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 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 '00000371F07FB8000000000000000000000000000001E2C588003C60
81020000160058B14000001E00100800000E2CC1980632CE83C00600880225D258008200002122
000888010E6CC808263ECAF19384700866F419C8F947BCD9F39FA8000202000A00005000040400
140001200009000000'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,19S)-5-hydroxy-4-[(1S,10R,12S,15S,19S)-10-methoxycarbonyl-9-oxo-12-vi
nyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-15
-yl]-12-vinyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9
,13-pentaene-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,19S)-12-ethenyl-4-[(1S,10R,12S,15S,19S)-12-ethenyl
-10-methoxycarbonyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonade
ca-2,4,6,13-tetraen-15-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016
,19]nonadeca-2(7),3,5,9,13-pentaene-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,19S)-12-ethenyl-4-[(1S,10R,12S<
/I>,15S,19S)-12-ethenyl-10-methoxycarbonyl-9-oxo-8,16-diazapenta
cyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6
,13-tetraen-15-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-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,19S)-12-ethenyl-4-[(1S,10R,12S,15S,19S)-12-ethenyl-10-methoxycarbonyl
-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen
-15-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3
,5,9,13-pentaene-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,19S)-12-ethenyl-4-[(1S,10R,12S,15S,19S)-12-ethenyl-10-methoxycarbonyl
-9-oxidanylidene-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,
13-tetraen-15-yl]-5-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona
deca-2(7),3,5,9,13-pentaene-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,19S)-4-[(1S,10R,12S,15S,19S)-10-carbomethoxy-9-ket
o-12-vinyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tet
raen-15-yl]-5-hydroxy-12-vinyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]no
nadeca-2(7),3,5,9,13-pentaene-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/C42H42N4O6/c1-5-38-13-9-17-45-18-15-40(34(38)45)2
7-20-24(31(47)21-29(27)43-32(40)25(22-38)33(48)51-3)30-12-14-39(6-2)23-42(37(5
0)52-4)36(49)44-28-11-8-7-10-26(28)41(42)16-19-46(30)35(39)41/h5-14,20-21,30,3
4-35,43,47H,1-2,15-19,22-23H2,3-4H3,(H,44,49)/t30-,34-,35-,38-,39-,40-,41+,42+
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NFOYGUMOQYBPCO-HDKZSYFASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "698.31043507"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H42N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "698.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1=C2C3(CCN4C3C(C1)(C=CC4)C=C)C5=C(N2)C=C(C(=C5)C6C
=CC7(CC8(C(=O)NC9=CC=CC=C9C81C7N6CC1)C(=O)OC)C=C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1=C2[C@]3(CCN4[C@H]3[C@](C1)(C=CC4)C=C)C5=C(N2)C=C
(C(=C5)[C@@H]6C=C[C@]7(C[C@@]8(C(=O)NC9=CC=CC=C9[C@]81[C@H]7N6CC1)C(=O)OC)C=C)O"
},
{
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 { 12, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "698.31043507"
}
},
count {
heavy-atom 52,
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
}
}
}