PC-Compounds ::= {
{
id {
id cid 71230513
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
4,
5,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
38,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
13,
27,
16,
58,
24,
37,
28,
38,
26,
31,
34,
36,
37,
25,
34,
68,
30,
36,
70,
37,
82,
83,
14,
16,
43,
15,
44,
45,
18,
19,
46,
17,
47,
20,
21,
48,
22,
49,
50,
51,
52,
53,
23,
54,
55,
56,
57,
25,
26,
24,
29,
28,
59,
31,
30,
60,
61,
62,
33,
63,
64,
65,
66,
32,
32,
67,
35,
69,
41,
40,
71,
39,
72,
73,
74,
40,
42,
75,
76,
77,
78,
79,
80,
81
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 16,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 18,
bottom 19,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 13,
bottom 17,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 21,
bottom 20,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 23,
bottom 28,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 33,
bottom 24,
below 63,
parity counterclockwise,
type tetrahedral
},
planar {
left 20,
ltop 17,
lbottom 54,
right 23,
rtop 29,
rbottom 24,
parity opposite,
type planar
},
planar {
left 33,
ltop 28,
lbottom 69,
right 35,
rtop 40,
rbottom 71,
parity same,
type planar
},
planar {
left 39,
ltop 36,
lbottom 42,
right 40,
rtop 75,
rbottom 35,
parity opposite,
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
},
conformers {
{
x {
{ 80833, 10, -4 },
{ 80177, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 83421, 10, -4 },
{ 9308, 10, -3 },
{ 101741, 10, -4 },
{ 7635, 10, -3 },
{ 6635, 10, -3 },
{ 111972, 10, -4 },
{ 99846, 10, -4 },
{ 6135, 10, -3 },
{ 6135, 10, -3 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 87904, 10, -4 },
{ 6001, 10, -3 },
{ 44279, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 137953, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 146613, 10, -4 },
{ 85991, 10, -4 },
{ 87805, 10, -4 },
{ 97464, 10, -4 },
{ 8998, 10, -3 },
{ 106354, 10, -4 },
{ 82431, 10, -4 },
{ 6015, 10, -3 },
{ 113196, 10, -4 },
{ 118141, 10, -4 },
{ 93759, 10, -4 },
{ 98672, 10, -4 },
{ 105934, 10, -4 },
{ 6445, 10, -3 },
{ 55981, 10, -4 },
{ 5825, 10, -3 },
{ 6672, 10, -3 },
{ 86324, 10, -4 },
{ 5135, 10, -3 },
{ 8352, 10, -3 },
{ 92288, 10, -4 },
{ 92288, 10, -4 },
{ 6538, 10, -3 },
{ 39895, 10, -4 },
{ 39895, 10, -4 },
{ 48663, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 62471, 10, -4 },
{ 68671, 10, -4 },
{ 74871, 10, -4 },
{ 77331, 10, -4 },
{ 143513, 10, -4 },
{ 151982, 10, -4 },
{ 149713, 10, -4 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ -2916, 10, -3 },
{ -3191, 10, -4 },
{ 11231, 10, -4 },
{ 6231, 10, -4 },
{ -8769, 10, -4 },
{ 11231, 10, -4 },
{ 6231, 10, -4 },
{ 26231, 10, -4 },
{ -3769, 10, -4 },
{ -8769, 10, -4 },
{ 11231, 10, -4 },
{ 11231, 10, -4 },
{ -195, 10, -2 },
{ -16912, 10, -4 },
{ -21912, 10, -4 },
{ -12429, 10, -4 },
{ -12429, 10, -4 },
{ -18769, 10, -4 },
{ -31731, 10, -4 },
{ -3769, 10, -4 },
{ -2109, 10, -3 },
{ -8769, 10, -4 },
{ -3769, 10, -4 },
{ 6231, 10, -4 },
{ -3769, 10, -4 },
{ -3769, 10, -4 },
{ -36231, 10, -4 },
{ 11231, 10, -4 },
{ -1084, 10, -3 },
{ 6231, 10, -4 },
{ 6231, 10, -4 },
{ 11231, 10, -4 },
{ 21231, 10, -4 },
{ -3769, 10, -4 },
{ 26231, 10, -4 },
{ 21231, 10, -4 },
{ 6231, 10, -4 },
{ -3769, 10, -4 },
{ 26231, 10, -4 },
{ 21231, 10, -4 },
{ -8769, 10, -4 },
{ 36231, 10, -4 },
{ -23885, 10, -4 },
{ -12528, 10, -4 },
{ -11543, 10, -4 },
{ -26054, 10, -4 },
{ -1122, 10, -3 },
{ -12429, 10, -4 },
{ -24847, 10, -4 },
{ -18154, 10, -4 },
{ -30557, 10, -4 },
{ -37819, 10, -4 },
{ -32906, 10, -4 },
{ 16, 10, -2 },
{ -1799, 10, -3 },
{ -26459, 10, -4 },
{ -2419, 10, -3 },
{ -2381, 10, -4 },
{ 12431, 10, -4 },
{ -40615, 10, -4 },
{ -40615, 10, -4 },
{ -31847, 10, -4 },
{ 14331, 10, -4 },
{ -6456, 10, -4 },
{ -15224, 10, -4 },
{ -15224, 10, -4 },
{ 17431, 10, -4 },
{ -14969, 10, -4 },
{ 24331, 10, -4 },
{ 8131, 10, -4 },
{ 32431, 10, -4 },
{ -3769, 10, -4 },
{ -9969, 10, -4 },
{ -3769, 10, -4 },
{ 15031, 10, -4 },
{ -14138, 10, -4 },
{ -11869, 10, -4 },
{ -34, 10, -2 },
{ 36231, 10, -4 },
{ 42431, 10, -4 },
{ 36231, 10, -4 },
{ 8131, 10, -4 },
{ 17431, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
13,
15,
16,
17,
24,
28
},
aid2 {
1,
19,
2,
21,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 124, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B3C000000000000000000000000000000000000002000
00000000000000000000001E00100800000D1CA18002020802C006008802A55258008000002002
0008080180004909141200A1200C500004D4008BA1C398C8E08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4E,6Z,8S,9S,10E,12S,14S)-19-acetamido-13-hydroxy-8,14-di
methoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21)
,4,6,10,18-pentaen-9-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbamic acid
[(4E,6Z,8S,9S,10E,12S,14S)-19-acetamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-
tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-
9-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4E,6Z,8S,9S,10E,12
S,14S)-19-acetamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethy
l-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]
carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4E,6Z,8S,9S,10E,12S,14S)-19-acetamido-13-hydroxy-8,14-di
methoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21)
,4,6,10,18-pentaen-9-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4E,6Z,8S,9S,10E,12S,14S)-19-acetamido-8,14-dimethoxy-4,1
0,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-2-azabicyclo[16.3.
1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "carbamic acid
[(4E,6Z,8S,9S,10E,12S,14S)-19-acetamido-13-hydroxy-3,20,22-triketo-8,14-dimet
hoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen
-9-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H41N3O9/c1-15-11-20-25(32-19(5)34)22(35)14-21(
27(20)37)33-29(38)16(2)9-8-10-23(40-6)28(42-30(31)39)18(4)13-17(3)26(36)24(12-
15)41-7/h8-10,13-15,17,23-24,26,28,36H,11-12H2,1-7H3,(H2,31,39)(H,32,34)(H,33,
38)/b10-8-,16-9+,18-13+/t15?,17-,23-,24-,26?,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KVHSVBRUNFSXAE-VRMSWBCVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 12, 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 "587.28427989"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H41N3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "587.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NC(=O
)C)C)OC)OC(=O)N)C)C)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C2
=O)CC(C[C@@H](C1O)OC)C)NC(=O)C)/C)OC)OC(=O)N)\C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 183, 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 "587.28427989"
}
},
count {
heavy-atom 42,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}