PC-Compounds ::= {
{
id {
id cid 5485225
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
8,
15,
11,
28,
14,
60,
15,
62,
27,
32,
32,
25,
29,
30,
9,
13,
14,
10,
16,
22,
18,
20,
39,
12,
13,
23,
17,
24,
25,
21,
17,
40,
18,
19,
19,
41,
42,
43,
44,
45,
46,
47,
48,
21,
49,
50,
51,
52,
53,
54,
26,
55,
56,
26,
27,
57,
58,
59,
31,
61,
29,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
33,
34,
35,
36,
73,
37,
74,
38,
75,
38,
76,
77
},
order {
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,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 13,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 16,
bottom 10,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 18,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 17,
bottom 24,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 8,
bottom 17,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 18,
bottom 4,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 31,
bottom 24,
below 61,
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
},
conformers {
{
x {
{ 96846, 10, -4 },
{ 82026, 10, -4 },
{ 80629, 10, -4 },
{ 117847, 10, -4 },
{ 55979, 10, -4 },
{ 50733, 10, -4 },
{ 6001, 10, -3 },
{ 89289, 10, -4 },
{ 98723, 10, -4 },
{ 115704, 10, -4 },
{ 80629, 10, -4 },
{ 71969, 10, -4 },
{ 89289, 10, -4 },
{ 80629, 10, -4 },
{ 107849, 10, -4 },
{ 9399, 10, -3 },
{ 71969, 10, -4 },
{ 115704, 10, -4 },
{ 102504, 10, -4 },
{ 107849, 10, -4 },
{ 96846, 10, -4 },
{ 103507, 10, -4 },
{ 93111, 10, -4 },
{ 72898, 10, -4 },
{ 62863, 10, -4 },
{ 87698, 10, -4 },
{ 65509, 10, -4 },
{ 75326, 10, -4 },
{ 65546, 10, -4 },
{ 50126, 10, -4 },
{ 67652, 10, -4 },
{ 48591, 10, -4 },
{ 39061, 10, -4 },
{ 36918, 10, -4 },
{ 31672, 10, -4 },
{ 27388, 10, -4 },
{ 22142, 10, -4 },
{ 2, 10, 0 },
{ 123541, 10, -4 },
{ 7526, 10, -3 },
{ 90894, 10, -4 },
{ 88581, 10, -4 },
{ 69848, 10, -4 },
{ 65863, 10, -4 },
{ 121698, 10, -4 },
{ 11877, 10, -3 },
{ 107761, 10, -4 },
{ 99281, 10, -4 },
{ 106149, 10, -4 },
{ 113178, 10, -4 },
{ 94338, 10, -4 },
{ 98063, 10, -4 },
{ 106473, 10, -4 },
{ 108952, 10, -4 },
{ 96158, 10, -4 },
{ 98716, 10, -4 },
{ 61903, 10, -4 },
{ 56678, 10, -4 },
{ 90798, 10, -4 },
{ 85998, 10, -4 },
{ 64181, 10, -4 },
{ 120844, 10, -4 },
{ 73485, 10, -4 },
{ 80685, 10, -4 },
{ 59776, 10, -4 },
{ 66467, 10, -4 },
{ 49185, 10, -4 },
{ 43998, 10, -4 },
{ 51066, 10, -4 },
{ 73708, 10, -4 },
{ 6898, 10, -3 },
{ 61595, 10, -4 },
{ 41499, 10, -4 },
{ 33001, 10, -4 },
{ 2606, 10, -3 },
{ 17562, 10, -4 },
{ 14091, 10, -4 }
},
y {
{ 11352, 10, -4 },
{ -21356, 10, -4 },
{ 18352, 10, -4 },
{ 11752, 10, -4 },
{ 12012, 10, -4 },
{ 28519, 10, -4 },
{ -19676, 10, -4 },
{ 3352, 10, -4 },
{ 6157, 10, -4 },
{ -715, 10, -3 },
{ -11648, 10, -4 },
{ -6648, 10, -4 },
{ -6648, 10, -4 },
{ 8352, 10, -4 },
{ 11562, 10, -4 },
{ 14847, 10, -4 },
{ 3352, 10, -4 },
{ 3854, 10, -4 },
{ 1989, 10, -3 },
{ -14857, 10, -4 },
{ -14648, 10, -4 },
{ -2624, 10, -4 },
{ -3369, 10, -4 },
{ 8301, 10, -4 },
{ -10292, 10, -4 },
{ 10597, 10, -4 },
{ 1504, 10, -3 },
{ -28519, 10, -4 },
{ -27772, 10, -4 },
{ -21193, 10, -4 },
{ 24808, 10, -4 },
{ 18751, 10, -4 },
{ 15722, 10, -4 },
{ 5954, 10, -4 },
{ 22461, 10, -4 },
{ 2925, 10, -4 },
{ 19432, 10, -4 },
{ 9664, 10, -4 },
{ -1044, 10, -3 },
{ 11452, 10, -4 },
{ 20219, 10, -4 },
{ 11816, 10, -4 },
{ 9178, 10, -4 },
{ 2276, 10, -4 },
{ 2269, 10, -4 },
{ 9243, 10, -4 },
{ 23176, 10, -4 },
{ 25186, 10, -4 },
{ -2082, 10, -3 },
{ -18025, 10, -4 },
{ -20318, 10, -4 },
{ -559, 10, -3 },
{ -8069, 10, -4 },
{ 342, 10, -4 },
{ -8769, 10, -4 },
{ -719, 10, -4 },
{ -4167, 10, -4 },
{ -986, 10, -3 },
{ 15966, 10, -4 },
{ 21452, 10, -4 },
{ 8984, 10, -4 },
{ 17179, 10, -4 },
{ -34439, 10, -4 },
{ -31636, 10, -4 },
{ -3004, 10, -3 },
{ -33904, 10, -4 },
{ -15065, 10, -4 },
{ -22134, 10, -4 },
{ -27322, 10, -4 },
{ 2348, 10, -3 },
{ 30864, 10, -4 },
{ 26136, 10, -4 },
{ 1776, 10, -4 },
{ 28517, 10, -4 },
{ -3131, 10, -4 },
{ 23611, 10, -4 },
{ 7787, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wavy,
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
12,
15,
27,
33,
33,
34,
35,
36,
37
},
aid2 {
14,
22,
39,
23,
17,
4,
5,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 108, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07A38000000000000000000000000000001000000003460
C1020580100040810000001E00000800000F54E19806320883000600880220D208000200002400
000888010808C81B363280B51887710027C0019FA987F8F8FE8F8000000000000000C200061000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S)-1-[(5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19
-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]e
thyl] benzoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "benzoic acid
[(1S)-1-[(5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacy
clo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S)-1-[(5R,6S,9S,12R)
-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]
ethyl] benzoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S)-1-[(5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19
-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]e
thyl] benzoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S)-1-[(5R,6S,9S,12R)-6,16-dimethyl-9,12-bis(oxidanyl)-1
0,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-
yl]ethyl] benzoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "benzoic acid
[(1S)-1-[(5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacy
clo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12
-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15
-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3/t20-,22+,25+,27-,28?,29-,
30?,31?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BQDUFJGPBNLKPK-VJUNSIHQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "521.27773796"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H39NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "521.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C1=CCC23C1(CC(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)C)O
C(=O)C7=CC=CC=C7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C1=CCC23C1(C[C@H](C45C2=CC[C@H]6[C@@]4(CC[C@@](C6)
(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 885, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "521.27773796"
}
},
count {
heavy-atom 38,
atom-chiral 8,
atom-chiral-def 5,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}