PC-Compounds ::= {
{
id {
id cid 53383622
},
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
},
element {
s,
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,
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,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
14,
24,
16,
29,
17,
30,
16,
17,
23,
34,
28,
35,
10,
11,
13,
10,
12,
16,
17,
14,
36,
12,
15,
37,
38,
39,
18,
40,
41,
19,
20,
21,
23,
27,
22,
42,
25,
43,
26,
44,
24,
45,
31,
46,
28,
47,
28,
48,
32,
49,
50,
51,
52,
53,
54,
55,
33,
56,
33,
57,
58,
59,
60,
61,
62,
63,
64
},
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,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 9,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 15,
bottom 12,
below 37,
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
},
conformers {
{
x {
{ 46067, 10, -4 },
{ 88887, 10, -4 },
{ 66945, 10, -4 },
{ 88147, 10, -4 },
{ 80605, 10, -4 },
{ 35961, 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 },
{ 81456, 10, -4 },
{ 71945, 10, -4 },
{ 39563, 10, -4 },
{ 59158, 10, -4 },
{ 75605, 10, -4 },
{ 58285, 10, -4 },
{ 51067, 10, -4 },
{ 32872, 10, -4 },
{ 42977, 10, -4 },
{ 75605, 10, -4 },
{ 58285, 10, -4 },
{ 36473, 10, -4 },
{ 66945, 10, -4 },
{ 98398, 10, -4 },
{ 71945, 10, -4 },
{ 2309, 10, -3 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 2927, 10, -3 },
{ 75605, 10, -4 },
{ 5355, 10, -3 },
{ 61421, 10, -4 },
{ 78135, 10, -4 },
{ 80699, 10, -4 },
{ 46059, 10, -4 },
{ 4902, 10, -3 },
{ 65054, 10, -4 },
{ 80975, 10, -4 },
{ 52916, 10, -4 },
{ 51067, 10, -4 },
{ 37081, 10, -4 },
{ 80975, 10, -4 },
{ 52916, 10, -4 },
{ 40621, 10, -4 },
{ 100314, 10, -4 },
{ 104294, 10, -4 },
{ 96482, 10, -4 },
{ 77314, 10, -4 },
{ 75045, 10, -4 },
{ 66576, 10, -4 },
{ 18942, 10, -4 },
{ 24775, 10, -4 },
{ 13936, 10, -4 },
{ 24662, 10, -4 },
{ 25121, 10, -4 },
{ 33878, 10, -4 },
{ 72505, 10, -4 },
{ 80975, 10, -4 },
{ 78705, 10, -4 }
},
y {
{ 24624, 10, -4 },
{ 12933, 10, -4 },
{ 35194, 10, -4 },
{ 27056, 10, -4 },
{ 31534, 10, -4 },
{ -10929, 10, -4 },
{ -38854, 10, -4 },
{ 7023, 10, -4 },
{ 16534, 10, -4 },
{ 16534, 10, -4 },
{ 1146, 10, -4 },
{ 7023, 10, -4 },
{ 3933, 10, -4 },
{ 24624, 10, -4 },
{ -8854, 10, -4 },
{ 19624, 10, -4 },
{ 26534, 10, -4 },
{ 6012, 10, -4 },
{ 34135, 10, -4 },
{ -13854, 10, -4 },
{ -13854, 10, -4 },
{ 40012, 10, -4 },
{ -1419, 10, -4 },
{ 34135, 10, -4 },
{ -23854, 10, -4 },
{ -23854, 10, -4 },
{ 15523, 10, -4 },
{ -28854, 10, -4 },
{ 16023, 10, -4 },
{ 43854, 10, -4 },
{ 66, 10, -3 },
{ 17602, 10, -4 },
{ 10171, 10, -4 },
{ -18361, 10, -4 },
{ -43854, 10, -4 },
{ 15204, 10, -4 },
{ -1669, 10, -4 },
{ 1654, 10, -4 },
{ 9545, 10, -4 },
{ -1325, 10, -4 },
{ 10125, 10, -4 },
{ 36051, 10, -4 },
{ -10754, 10, -4 },
{ -10754, 10, -4 },
{ 46212, 10, -4 },
{ 36051, 10, -4 },
{ -26954, 10, -4 },
{ -26954, 10, -4 },
{ 2013, 10, -3 },
{ 10126, 10, -4 },
{ 17939, 10, -4 },
{ 2192, 10, -3 },
{ 40754, 10, -4 },
{ 49224, 10, -4 },
{ 46954, 10, -4 },
{ -3947, 10, -4 },
{ 23499, 10, -4 },
{ 1146, 10, -3 },
{ -14212, 10, -4 },
{ -22968, 10, -4 },
{ -22509, 10, -4 },
{ -49224, 10, -4 },
{ -46954, 10, -4 },
{ -38485, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
10,
11,
14,
15,
15,
18,
18,
19,
20,
21,
22,
23,
25,
26,
27,
31,
32
},
aid2 {
14,
24,
36,
15,
19,
20,
21,
23,
27,
22,
25,
26,
24,
31,
28,
28,
32,
33,
33
}
}
}
}
}
},
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 { 711, 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 8
},
{
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 '00000371E07A38004000000000000000000000000001624000003060
0000000000000001D000001E04000000000E2CC5D806B20F830004088C0220D208008308802028
104888190E0C880C263EACB11B84302867E011A8A807BCD8F38F20000000000800004000000000
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
(2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-(2-thienyl)pyrrolid
ine-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 "(2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-
thiophen-2-ylpyrrolidine-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
(2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiop
hen-2-ylpyrrolidine-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
(2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrol
idine-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
(2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-pyrro
lidine-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 "(2S,5R)-5-(4-methoxyphenyl)-1-o-anisyl-2-(2-thienyl)pyrrol
idine-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/C27H29NO6S/c1-31-20-13-11-18(12-14-20)21-16-27(25
(29)33-3,26(30)34-4)24(23-10-7-15-35-23)28(21)17-19-8-5-6-9-22(19)32-2/h5-15,2
1,24H,16-17H2,1-4H3/t21-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DRNBDEQFZDYPHR-ZJSXRUAMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "495.17155882"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H29NO6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.6"
},
{
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=CS4)(C(=O)OC)
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=CS4)(
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 { 103, 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 "495.17155882"
}
},
count {
heavy-atom 35,
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
}
}
}