PC-Compounds ::= {
{
id {
id cid 68337917
},
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
},
element {
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
13,
27,
14,
54,
15,
26,
73,
27,
31,
11,
15,
44,
9,
10,
13,
15,
11,
12,
38,
14,
19,
39,
17,
40,
16,
18,
41,
20,
42,
16,
43,
21,
22,
45,
46,
47,
48,
49,
23,
50,
24,
51,
52,
53,
29,
30,
25,
55,
26,
56,
28,
57,
58,
31,
32,
33,
31,
34,
59,
35,
60,
36,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
37,
71,
37,
72,
74
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 13,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 19,
bottom 14,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 9,
bottom 17,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 16,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 8,
bottom 20,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 10,
bottom 16,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 31,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 31,
bottom 34,
below 59,
parity any,
type tetrahedral
},
planar {
left 19,
ltop 10,
lbottom 50,
right 23,
rtop 55,
rbottom 25,
parity opposite,
type planar
},
planar {
left 20,
ltop 13,
lbottom 51,
right 24,
rtop 56,
rbottom 26,
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
},
conformers {
{
x {
{ 72579, 10, -4 },
{ 56437, 10, -4 },
{ 66303, 10, -4 },
{ 3388, 10, -3 },
{ 62863, 10, -4 },
{ 20999, 10, -4 },
{ 84264, 10, -4 },
{ 6812, 10, -3 },
{ 78222, 10, -4 },
{ 61049, 10, -4 },
{ 87362, 10, -4 },
{ 80995, 10, -4 },
{ 643, 10, -2 },
{ 63589, 10, -4 },
{ 72702, 10, -4 },
{ 7363, 10, -3 },
{ 97064, 10, -4 },
{ 90664, 10, -4 },
{ 5139, 10, -3 },
{ 5564, 10, -3 },
{ 76181, 10, -4 },
{ 104013, 10, -4 },
{ 44318, 10, -4 },
{ 4698, 10, -3 },
{ 34659, 10, -4 },
{ 3832, 10, -3 },
{ 7186, 10, -3 },
{ 29659, 10, -4 },
{ 113715, 10, -4 },
{ 101259, 10, -4 },
{ 29659, 10, -4 },
{ 41137, 10, -4 },
{ 80138, 10, -4 },
{ 2, 10, 0 },
{ 120664, 10, -4 },
{ 108208, 10, -4 },
{ 11791, 10, -3 },
{ 86031, 10, -4 },
{ 56631, 10, -4 },
{ 91448, 10, -4 },
{ 82611, 10, -4 },
{ 64077, 10, -4 },
{ 57623, 10, -4 },
{ 8756, 10, -3 },
{ 102203, 10, -4 },
{ 9454, 10, -3 },
{ 92246, 10, -4 },
{ 96659, 10, -4 },
{ 89083, 10, -4 },
{ 47834, 10, -4 },
{ 5564, 10, -3 },
{ 82163, 10, -4 },
{ 7178, 10, -3 },
{ 57972, 10, -4 },
{ 45923, 10, -4 },
{ 42994, 10, -4 },
{ 34659, 10, -4 },
{ 2867, 10, -3 },
{ 27287, 10, -4 },
{ 115422, 10, -4 },
{ 95244, 10, -4 },
{ 35188, 10, -4 },
{ 42884, 10, -4 },
{ 47086, 10, -4 },
{ 7666, 10, -3 },
{ 85271, 10, -4 },
{ 83616, 10, -4 },
{ 21605, 10, -4 },
{ 14011, 10, -4 },
{ 18395, 10, -4 },
{ 126679, 10, -4 },
{ 106501, 10, -4 },
{ 27691, 10, -4 },
{ 122218, 10, -4 }
},
y {
{ -14944, 10, -4 },
{ 24521, 10, -4 },
{ -1661, 10, -3 },
{ -23295, 10, -4 },
{ -29283, 10, -4 },
{ -14335, 10, -4 },
{ -981, 10, -3 },
{ 36, 10, -3 },
{ 29, 10, -2 },
{ 7431, 10, -4 },
{ -1966, 10, -4 },
{ 1294, 10, -3 },
{ -9335, 10, -4 },
{ 17532, 10, -4 },
{ -8926, 10, -4 },
{ 20306, 10, -4 },
{ 456, 10, -4 },
{ 15491, 10, -4 },
{ 4842, 10, -4 },
{ -14335, 10, -4 },
{ 29975, 10, -4 },
{ -6735, 10, -4 },
{ 11914, 10, -4 },
{ -9335, 10, -4 },
{ 9325, 10, -4 },
{ -14335, 10, -4 },
{ -24919, 10, -4 },
{ 665, 10, -4 },
{ -4313, 10, -4 },
{ -16349, 10, -4 },
{ -9335, 10, -4 },
{ -2393, 10, -3 },
{ -30528, 10, -4 },
{ 3253, 10, -4 },
{ -11504, 10, -4 },
{ -2354, 10, -3 },
{ -21118, 10, -4 },
{ 6257, 10, -4 },
{ 11781, 10, -4 },
{ -6629, 10, -4 },
{ 18926, 10, -4 },
{ -15531, 10, -4 },
{ 15847, 10, -4 },
{ -15062, 10, -4 },
{ 3925, 10, -4 },
{ 6119, 10, -4 },
{ 9496, 10, -4 },
{ 17073, 10, -4 },
{ 21486, 10, -4 },
{ -237, 10, -4 },
{ -20535, 10, -4 },
{ 31603, 10, -4 },
{ 34342, 10, -4 },
{ 30528, 10, -4 },
{ 17902, 10, -4 },
{ -4585, 10, -4 },
{ 15525, 10, -4 },
{ 1093, 10, -3 },
{ 6393, 10, -4 },
{ 1647, 10, -4 },
{ -1785, 10, -3 },
{ -25677, 10, -4 },
{ -29879, 10, -4 },
{ -22183, 10, -4 },
{ -35661, 10, -4 },
{ -34006, 10, -4 },
{ -25396, 10, -4 },
{ 9242, 10, -4 },
{ 4858, 10, -4 },
{ -2735, 10, -4 },
{ -10003, 10, -4 },
{ -295, 10, -2 },
{ -23688, 10, -4 },
{ -25577, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wavy,
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
12,
13,
14,
22,
22,
26,
28,
29,
30,
35,
36
},
aid2 {
10,
38,
17,
18,
1,
2,
29,
30,
4,
34,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 996, 10, 0 }
},
{
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 6
},
{
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 4
},
{
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 '00000371F07A38000000000000000000000000000001600000003060
00000000000058010000001E00100800000F7CE19806320882C006008802A1D218020200002000
0008888148008808343680B11186700026F60088B807FED8F38F8000000000000000C000060000
300000000000000000'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 "[(3E,9E,11R,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-t
rimethyl-13-methylene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-
2-yl] acetate"
},
{
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 "acetic acid
[(3E,9E,11R,12S,14S,15R)-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-6,18-di
oxo-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-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 "[(3E,9E,11R,12S,14S,15<
I>R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-1
7-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate"
},
{
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 "[(3E,9E,11R,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-t
rimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-die
n-2-yl] acetate"
},
{
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 "[(3E,9E,11R,12S,14S,15R)-5,7,14-trimethyl-13-methylidene-5
,12-bis(oxidanyl)-6,18-bis(oxidanylidene)-16-(phenylmethyl)-17-azatricyclo[9.7
.0.01,15]octadeca-3,9-dien-2-yl] ethanoate"
},
{
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 "acetic acid
[(3E,9E,11R,12S,14S,15R)-16-benzyl-5,12-dihydroxy-6,18-diketo-5,7,14-trimethy
l-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-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/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(
16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6
-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17?,1
8-,22+,23?,24?,25+,26-,29?,30?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SDZRWUKZFQQKKV-VEVWWWPSSA-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 "507.26208790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H37NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC
4=CC=CC=C4)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 "C[C@H]1[C@H]2C(NC(=O)C23[C@@H](/C=C/CC(C(=O)C(/C=C/C3OC(=O
)C)(C)O)C)[C@@H](C1=C)O)CC4=CC=CC=C4"
},
{
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 { 113, 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 "507.26208790"
}
},
count {
heavy-atom 37,
atom-chiral 9,
atom-chiral-def 4,
atom-chiral-undef 5,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}