PC-Compounds ::= {
{
id {
id cid 71230510
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
27,
27,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
42,
42,
42,
43,
43,
43
},
aid2 {
20,
33,
22,
68,
25,
26,
32,
41,
34,
42,
36,
41,
15,
17,
51,
28,
36,
73,
41,
87,
88,
13,
14,
15,
44,
14,
45,
46,
47,
48,
49,
50,
18,
19,
24,
52,
21,
25,
20,
53,
54,
21,
55,
56,
22,
57,
26,
23,
58,
27,
30,
59,
60,
61,
62,
29,
28,
31,
63,
29,
67,
64,
65,
66,
32,
35,
34,
69,
70,
71,
72,
37,
74,
75,
76,
77,
38,
39,
78,
40,
43,
40,
79,
80,
81,
82,
83,
84,
85,
86
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 18,
top 19,
bottom 24,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 18,
bottom 22,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 23,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 22,
top 27,
bottom 30,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 31,
bottom 34,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 6,
top 37,
bottom 32,
below 74,
parity counterclockwise,
type tetrahedral
},
planar {
left 27,
ltop 23,
lbottom 63,
right 31,
rtop 35,
rbottom 32,
parity opposite,
type planar
},
planar {
left 37,
ltop 34,
lbottom 78,
right 39,
rtop 40,
rbottom 79,
parity same,
type planar
},
planar {
left 38,
ltop 36,
lbottom 43,
right 40,
rtop 80,
rbottom 39,
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,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 80833, 10, -4 },
{ 80177, 10, -4 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 146613, 10, -4 },
{ 151613, 10, -4 },
{ 156613, 10, -4 },
{ 137953, 10, -4 },
{ 101741, 10, -4 },
{ 120632, 10, -4 },
{ 9308, 10, -3 },
{ 111972, 10, -4 },
{ 83421, 10, -4 },
{ 111972, 10, -4 },
{ 7635, 10, -3 },
{ 6635, 10, -3 },
{ 99846, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 6135, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 6135, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 87904, 10, -4 },
{ 6001, 10, -3 },
{ 44279, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 142229, 10, -4 },
{ 146863, 10, -4 },
{ 156362, 10, -4 },
{ 162439, 10, -4 },
{ 15769, 10, -3 },
{ 141938, 10, -4 },
{ 133967, 10, -4 },
{ 129292, 10, -4 },
{ 106354, 10, -4 },
{ 97464, 10, -4 },
{ 8998, 10, -3 },
{ 113196, 10, -4 },
{ 118141, 10, -4 },
{ 87805, 10, -4 },
{ 82431, 10, -4 },
{ 6015, 10, -3 },
{ 93759, 10, -4 },
{ 98672, 10, -4 },
{ 105934, 10, -4 },
{ 6445, 10, -3 },
{ 55981, 10, -4 },
{ 5825, 10, -3 },
{ 6672, 10, -3 },
{ 111972, 10, -4 },
{ 86324, 10, -4 },
{ 5135, 10, -3 },
{ 8352, 10, -3 },
{ 92288, 10, -4 },
{ 92288, 10, -4 },
{ 89282, 10, -4 },
{ 6538, 10, -3 },
{ 39895, 10, -4 },
{ 39895, 10, -4 },
{ 48663, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 62471, 10, -4 },
{ 68671, 10, -4 },
{ 74871, 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 },
{ -8769, 10, -4 },
{ 11231, 10, -4 },
{ 6231, 10, -4 },
{ 26231, 10, -4 },
{ -3769, 10, -4 },
{ -8769, 10, -4 },
{ 11231, 10, -4 },
{ 11231, 10, -4 },
{ -8769, 10, -4 },
{ -17429, 10, -4 },
{ -8769, 10, -4 },
{ -3769, 10, -4 },
{ -21912, 10, -4 },
{ -3769, 10, -4 },
{ -16912, 10, -4 },
{ -18769, 10, -4 },
{ -195, 10, -2 },
{ -8769, 10, -4 },
{ -12429, 10, -4 },
{ -12429, 10, -4 },
{ -31731, 10, -4 },
{ 6231, 10, -4 },
{ -3769, 10, -4 },
{ -3769, 10, -4 },
{ 6231, 10, -4 },
{ 11231, 10, -4 },
{ -2109, 10, -3 },
{ -3769, 10, -4 },
{ 6231, 10, -4 },
{ -36231, 10, -4 },
{ 11231, 10, -4 },
{ -1084, 10, -3 },
{ 21231, 10, -4 },
{ 21231, 10, -4 },
{ 26231, 10, -4 },
{ 26231, 10, -4 },
{ 21231, 10, -4 },
{ 6231, 10, -4 },
{ -3769, 10, -4 },
{ 36231, 10, -4 },
{ -13153, 10, -4 },
{ -21415, 10, -4 },
{ -21415, 10, -4 },
{ -1089, 10, -3 },
{ -2663, 10, -4 },
{ 98, 10, -3 },
{ 98, 10, -3 },
{ -14969, 10, -4 },
{ -26054, 10, -4 },
{ -12528, 10, -4 },
{ -11543, 10, -4 },
{ -24847, 10, -4 },
{ -18154, 10, -4 },
{ -23885, 10, -4 },
{ -1122, 10, -3 },
{ -12429, 10, -4 },
{ -30557, 10, -4 },
{ -37819, 10, -4 },
{ -32906, 10, -4 },
{ 16, 10, -2 },
{ -1799, 10, -3 },
{ -26459, 10, -4 },
{ -2419, 10, -3 },
{ 17431, 10, -4 },
{ -2381, 10, -4 },
{ 12431, 10, -4 },
{ -40615, 10, -4 },
{ -40615, 10, -4 },
{ -31847, 10, -4 },
{ 8131, 10, -4 },
{ 14331, 10, -4 },
{ -6456, 10, -4 },
{ -15224, 10, -4 },
{ -15224, 10, -4 },
{ 24331, 10, -4 },
{ 32431, 10, -4 },
{ 15031, 10, -4 },
{ -3769, 10, -4 },
{ -9969, 10, -4 },
{ -3769, 10, -4 },
{ 36231, 10, -4 },
{ 42431, 10, -4 },
{ 36231, 10, -4 },
{ 8131, 10, -4 },
{ 17431, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
wavy,
wedge-down,
wedge-down
},
aid1 {
16,
20,
22,
23,
32,
34
},
aid2 {
24,
1,
2,
30,
5,
6
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 124, 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 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 '00000371F07F3C000000000000000000000018000000000000002000
00000000000000000000001E00100800000D1CE18006020802C006008802A55258008000002002
0008088188004909141200A1200C500004D4008BA1C398C8E08E00000000000000000000000000
000000000000000000'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 "[(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-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] carbamate"
},
{
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 "carbamic acid
[(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-13-hydroxy-8,14-dimeth
oxy-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(4E,6Z,8S,9S,10E,13
R,14S)-19-(cyclopropylmethylamino)-13-hydroxy-8,14-dimethoxy-4,10,1
2,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pen
taen-9-yl] carbamate"
},
{
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 "[(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-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] carbamate"
},
{
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 "[(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-8,1
4-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-2-a
zabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate"
},
{
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 "carbamic acid
[(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-13-hydroxy-3,20,22-tri
keto-8,14-dimethoxy-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 "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H45N3O8/c1-17-12-22-27(34-16-21-10-11-21)24(36
)15-23(29(22)38)35-31(39)18(2)8-7-9-25(41-5)30(43-32(33)40)20(4)14-19(3)28(37)
26(13-17)42-6/h7-9,14-15,17,19,21,25-26,28,30,34,37H,10-13,16H2,1-6H3,(H2,33,4
0)(H,35,39)/b9-7-,18-8+,20-14+/t17?,19?,25-,26-,28+,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QHYNONUOKKSQBB-PWFQCDOOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "599.32066540"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H45N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "599.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC3C
C3)C)OC)OC(=O)N)C)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 "CC1C[C@@H]([C@@H](C(/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=
CC(=O)C(=C(C1)C2=O)NCC3CC3)/C)OC)OC(=O)N)\C)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 { 166, 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 "599.32066540"
}
},
count {
heavy-atom 43,
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
}
}
}