PC-Compounds ::= {
{
id {
id cid 32681
},
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,
o,
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,
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,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
26,
26,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
34,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
19,
28,
20,
30,
25,
34,
25,
30,
33,
37,
41,
44,
42,
45,
43,
46,
16,
17,
22,
21,
27,
63,
13,
14,
15,
47,
17,
18,
48,
16,
49,
50,
19,
25,
51,
21,
52,
53,
54,
20,
55,
56,
20,
57,
58,
23,
24,
59,
60,
24,
26,
61,
62,
27,
29,
31,
64,
65,
66,
32,
67,
35,
33,
68,
33,
69,
70,
71,
72,
36,
73,
38,
74,
75,
76,
77,
39,
40,
42,
78,
41,
79,
43,
43,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 15,
bottom 14,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 17,
bottom 18,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 19,
bottom 25,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 21,
bottom 14,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 20,
bottom 15,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 19,
bottom 18,
below 58,
parity counterclockwise,
type tetrahedral
},
planar {
left 35,
ltop 30,
lbottom 73,
right 36,
rtop 38,
rbottom 74,
parity any,
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 {
{ 10954, 10, -3 },
{ 123536, 10, -4 },
{ 92094, 10, -4 },
{ 79357, 10, -4 },
{ 127071, 10, -4 },
{ 26726, 10, -4 },
{ 172483, 10, -4 },
{ 179554, 10, -4 },
{ 185808, 10, -4 },
{ 86152, 10, -4 },
{ 61621, 10, -4 },
{ 92698, 10, -4 },
{ 99668, 10, -4 },
{ 82526, 10, -4 },
{ 95891, 10, -4 },
{ 7946, 10, -3 },
{ 96372, 10, -4 },
{ 110314, 10, -4 },
{ 106486, 10, -4 },
{ 113746, 10, -4 },
{ 69679, 10, -4 },
{ 83061, 10, -4 },
{ 66589, 10, -4 },
{ 7328, 10, -3 },
{ 89114, 10, -4 },
{ 56648, 10, -4 },
{ 53584, 10, -4 },
{ 119313, 10, -4 },
{ 49832, 10, -4 },
{ 130198, 10, -4 },
{ 43492, 10, -4 },
{ 39689, 10, -4 },
{ 36498, 10, -4 },
{ 85317, 10, -4 },
{ 139988, 10, -4 },
{ 14665, 10, -3 },
{ 2, 10, 0 },
{ 15644, 10, -3 },
{ 163102, 10, -4 },
{ 159566, 10, -4 },
{ 169356, 10, -4 },
{ 172892, 10, -4 },
{ 176018, 10, -4 },
{ 16582, 10, -3 },
{ 176427, 10, -4 },
{ 19247, 10, -3 },
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{ 82246, 10, -4 },
{ 9775, 10, -3 },
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{ 96509, 10, -4 },
{ 116444, 10, -4 },
{ 110451, 10, -4 },
{ 112548, 10, -4 },
{ 115673, 10, -4 },
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{ 75602, 10, -4 },
{ 68022, 10, -4 },
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{ 174489, 10, -4 },
{ 170538, 10, -4 },
{ 197094, 10, -4 },
{ 196601, 10, -4 },
{ 187847, 10, -4 }
},
y {
{ -20697, 10, -4 },
{ -5153, 10, -4 },
{ -25737, 10, -4 },
{ -13999, 10, -4 },
{ 11803, 10, -4 },
{ 19031, 10, -4 },
{ -1536, 10, -3 },
{ 18551, 10, -4 },
{ -446, 10, -4 },
{ 21163, 10, -4 },
{ 9988, 10, -4 },
{ 1532, 10, -4 },
{ 9273, 10, -4 },
{ 3776, 10, -4 },
{ -8837, 10, -4 },
{ 13731, 10, -4 },
{ 19154, 10, -4 },
{ 7181, 10, -4 },
{ -11175, 10, -4 },
{ -3112, 10, -4 },
{ 1581, 10, -3 },
{ 30673, 10, -4 },
{ 25321, 10, -4 },
{ 32752, 10, -4 },
{ -16191, 10, -4 },
{ 25295, 10, -4 },
{ 15838, 10, -4 },
{ -22814, 10, -4 },
{ 3309, 10, -3 },
{ 2304, 10, -4 },
{ 13521, 10, -4 },
{ 31007, 10, -4 },
{ 21156, 10, -4 },
{ -3309, 10, -3 },
{ 263, 10, -4 },
{ 772, 10, -3 },
{ 2643, 10, -3 },
{ 5678, 10, -4 },
{ 13136, 10, -4 },
{ -382, 10, -3 },
{ -5862, 10, -4 },
{ 11094, 10, -4 },
{ 1596, 10, -4 },
{ -22817, 10, -4 },
{ 2805, 10, -3 },
{ 7011, 10, -4 },
{ -4718, 10, -4 },
{ 15655, 10, -4 },
{ 2992, 10, -4 },
{ -2417, 10, -4 },
{ -14752, 10, -4 },
{ 7459, 10, -4 },
{ 2008, 10, -3 },
{ 25353, 10, -4 },
{ 8107, 10, -4 },
{ 1338, 10, -3 },
{ -12476, 10, -4 },
{ -9005, 10, -4 },
{ 31536, 10, -4 },
{ 36869, 10, -4 },
{ 38501, 10, -4 },
{ 36038, 10, -4 },
{ 3788, 10, -4 },
{ -28874, 10, -4 },
{ -24127, 10, -4 },
{ -16755, 10, -4 },
{ 38966, 10, -4 },
{ 7601, 10, -4 },
{ 35626, 10, -4 },
{ -28888, 10, -4 },
{ -37649, 10, -4 },
{ -37292, 10, -4 },
{ -5626, 10, -4 },
{ 13609, 10, -4 },
{ 30601, 10, -4 },
{ 31018, 10, -4 },
{ 2226, 10, -3 },
{ 19025, 10, -4 },
{ -8444, 10, -4 },
{ -18686, 10, -4 },
{ -27441, 10, -4 },
{ -26948, 10, -4 },
{ 29989, 10, -4 },
{ 33939, 10, -4 },
{ 26111, 10, -4 },
{ 2881, 10, -4 },
{ 11635, 10, -4 },
{ 11142, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
13,
15,
16,
19,
20,
21,
23,
26,
26,
27,
29,
31,
32,
35,
38,
38,
39,
40,
41,
42
},
aid2 {
21,
27,
47,
48,
25,
52,
1,
2,
23,
26,
27,
29,
31,
32,
33,
33,
36,
39,
40,
42,
41,
43,
43
}
}
}
}
}
},
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 { 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 "2021.05.07"
},
value ival 10
},
{
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 1
},
{
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 11
},
{
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 '00000371F07F3C000000000000000000000000000001600000003C78
C1020000000058B1F400001E00100000000D3CE19E0632CEF3C99400A80324F24C008288202122
200899213EECD80D67F6C4B19B96302A67F01DCAE987FAF9FF9EA000010A000240004000061400
348000000000000000'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,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-
enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-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,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[1-oxo-3-(3,4,5
-trimethoxyphenyl)prop-2-enoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroy
ohimban-19-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,15S,17R,18R,19S,20S)-6,18-dimet
hoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,1
9,20,21-dodecahydroyohimban-19-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,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-
enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-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,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-
enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-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,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trime
thoxyphenyl)acryloyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
-19-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/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-2
9(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(2
0)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,
17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SZLZWPPUNLXJEA-LAFLMMDJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "634.28903092"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H42N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "634.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)
C=CC6=CC(=C(C(=C6)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O
)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)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 { 118, 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 "634.28903092"
}
},
count {
heavy-atom 46,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}