PC-Compounds ::= {
{
id {
id cid 53383626
},
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
},
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,
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,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
15,
30,
16,
31,
15,
16,
22,
35,
28,
36,
9,
10,
12,
9,
11,
15,
16,
13,
37,
11,
14,
38,
39,
40,
17,
41,
42,
18,
19,
20,
21,
22,
25,
23,
43,
24,
44,
26,
45,
27,
46,
32,
29,
47,
29,
48,
33,
49,
28,
50,
28,
51,
52,
53,
54,
55,
56,
57,
58,
34,
59,
34,
60,
61,
62,
63,
64,
65,
66,
67
},
order {
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,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 8,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 14,
bottom 11,
below 38,
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
},
conformers {
{
x {
{ 71945, 10, -4 },
{ 84817, 10, -4 },
{ 85605, 10, -4 },
{ 88418, 10, -4 },
{ 29782, 10, -4 },
{ 66945, 10, -4 },
{ 58855, 10, -4 },
{ 71945, 10, -4 },
{ 61945, 10, -4 },
{ 66945, 10, -4 },
{ 75035, 10, -4 },
{ 49344, 10, -4 },
{ 56067, 10, -4 },
{ 66945, 10, -4 },
{ 76945, 10, -4 },
{ 81727, 10, -4 },
{ 42654, 10, -4 },
{ 60134, 10, -4 },
{ 46122, 10, -4 },
{ 58285, 10, -4 },
{ 75605, 10, -4 },
{ 32872, 10, -4 },
{ 54257, 10, -4 },
{ 40244, 10, -4 },
{ 45743, 10, -4 },
{ 58285, 10, -4 },
{ 75605, 10, -4 },
{ 66945, 10, -4 },
{ 44312, 10, -4 },
{ 76945, 10, -4 },
{ 94598, 10, -4 },
{ 2618, 10, -3 },
{ 39052, 10, -4 },
{ 29271, 10, -4 },
{ 2, 10, 0 },
{ 75605, 10, -4 },
{ 55821, 10, -4 },
{ 61421, 10, -4 },
{ 78135, 10, -4 },
{ 80699, 10, -4 },
{ 4956, 10, -3 },
{ 52721, 10, -4 },
{ 66301, 10, -4 },
{ 436, 10, -2 },
{ 52915, 10, -4 },
{ 80975, 10, -4 },
{ 56778, 10, -4 },
{ 34078, 10, -4 },
{ 51808, 10, -4 },
{ 52915, 10, -4 },
{ 80975, 10, -4 },
{ 40667, 10, -4 },
{ 82314, 10, -4 },
{ 80045, 10, -4 },
{ 71576, 10, -4 },
{ 93309, 10, -4 },
{ 100663, 10, -4 },
{ 95887, 10, -4 },
{ 20116, 10, -4 },
{ 40968, 10, -4 },
{ 25122, 10, -4 },
{ 21289, 10, -4 },
{ 13936, 10, -4 },
{ 18711, 10, -4 },
{ 72505, 10, -4 },
{ 80975, 10, -4 },
{ 78705, 10, -4 }
},
y {
{ 34524, 10, -4 },
{ 5614, 10, -4 },
{ 30864, 10, -4 },
{ 22556, 10, -4 },
{ 8762, 10, -4 },
{ -38185, 10, -4 },
{ 7693, 10, -4 },
{ 17204, 10, -4 },
{ 17204, 10, -4 },
{ 1815, 10, -4 },
{ 7693, 10, -4 },
{ 4603, 10, -4 },
{ 25294, 10, -4 },
{ -8185, 10, -4 },
{ 25864, 10, -4 },
{ 15125, 10, -4 },
{ -2829, 10, -4 },
{ 3443, 10, -3 },
{ 24249, 10, -4 },
{ -13185, 10, -4 },
{ -13185, 10, -4 },
{ -749, 10, -4 },
{ 4252, 10, -3 },
{ 32339, 10, -4 },
{ -12339, 10, -4 },
{ -23185, 10, -4 },
{ -23185, 10, -4 },
{ -28185, 10, -4 },
{ 41474, 10, -4 },
{ 43185, 10, -4 },
{ 3535, 10, -4 },
{ -8181, 10, -4 },
{ -1977, 10, -3 },
{ -17692, 10, -4 },
{ 10841, 10, -4 },
{ -43185, 10, -4 },
{ 16234, 10, -4 },
{ -999, 10, -4 },
{ 2324, 10, -4 },
{ 10215, 10, -4 },
{ 10799, 10, -4 },
{ -597, 10, -4 },
{ 35078, 10, -4 },
{ 18585, 10, -4 },
{ -10085, 10, -4 },
{ -10085, 10, -4 },
{ 48184, 10, -4 },
{ 31691, 10, -4 },
{ -13628, 10, -4 },
{ -26285, 10, -4 },
{ -26285, 10, -4 },
{ 4649, 10, -3 },
{ 40085, 10, -4 },
{ 48554, 10, -4 },
{ 46285, 10, -4 },
{ -2529, 10, -4 },
{ 2246, 10, -4 },
{ 96, 10, -2 },
{ -6892, 10, -4 },
{ -25667, 10, -4 },
{ -22299, 10, -4 },
{ 16906, 10, -4 },
{ 1213, 10, -3 },
{ 4777, 10, -4 },
{ -48554, 10, -4 },
{ -46285, 10, -4 },
{ -37815, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
13,
13,
14,
14,
17,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
32,
33
},
aid2 {
13,
14,
18,
19,
20,
21,
22,
25,
23,
24,
26,
27,
32,
29,
29,
33,
28,
28,
34,
34
}
}
}
}
}
},
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 { 713, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
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 10
},
{
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 '00000371E07A38000000000000000000000000000001600000003060
C0000000000000015000001E00000000000E2CC19806320E83000400880220D208008208002020
000888010E0C880C263E8CB11B84302867E01188A807BCD8F38F20000000000800004000000000
100000000000000000'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 "dimethyl
(2R,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-phenyl-pyrrolidine-
3,3-dicarboxylate"
},
{
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 "(2R,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-
phenylpyrrolidine-3,3-dicarboxylic acid dimethyl 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 "dimethyl
(2R,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-pheny
lpyrrolidine-3,3-dicarboxylate"
},
{
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 "dimethyl
(2R,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidine-3
,3-dicarboxylate"
},
{
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 "dimethyl
(2R,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-phenyl-pyrrolidine-
3,3-dicarboxylate"
},
{
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 "(2R,5R)-5-(4-methoxyphenyl)-1-o-anisyl-2-phenyl-pyrrolidin
e-3,3-dicarboxylic acid dimethyl 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/C29H31NO6/c1-33-23-16-14-20(15-17-23)24-18-29(27(
31)35-3,28(32)36-4)26(21-10-6-5-7-11-21)30(24)19-22-12-8-9-13-25(22)34-2/h5-17
,24,26H,18-19H2,1-4H3/t24-,26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PQZXFOCTVXNSQJ-AOYPEHQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "489.21513771"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H31NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2CC(C(N2CC3=CC=CC=C3OC)C4=CC=CC=C4)(C(=O)O
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 "COC1=CC=C(C=C1)[C@H]2CC([C@H](N2CC3=CC=CC=C3OC)C4=CC=CC=C4
)(C(=O)OC)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 { 743, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.21513771"
}
},
count {
heavy-atom 36,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}