PC-Compounds ::= {
{
id {
id cid 16746500
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
9,
16,
27,
33,
34,
7,
9,
15,
6,
8,
9,
35,
7,
11,
36,
12,
37,
10,
14,
38,
13,
39,
40,
13,
41,
16,
17,
42,
43,
44,
45,
18,
46,
47,
20,
19,
48,
22,
23,
21,
24,
21,
49,
50,
25,
51,
26,
52,
29,
30,
28,
53,
28,
54,
55,
56,
57,
58,
31,
59,
32,
60,
33,
61,
33,
62,
63,
64,
65
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 8,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 11,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 12,
bottom 6,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 10,
bottom 14,
below 38,
parity clockwise,
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
},
conformers {
{
x {
{ 50286, 10, -4 },
{ 66749, 10, -4 },
{ 2, 10, 0 },
{ 53015, 10, -4 },
{ 37717, 10, -4 },
{ 37717, 10, -4 },
{ 47179, 10, -4 },
{ 29056, 10, -4 },
{ 47179, 10, -4 },
{ 20396, 10, -4 },
{ 29056, 10, -4 },
{ 50286, 10, -4 },
{ 20396, 10, -4 },
{ 29056, 10, -4 },
{ 63015, 10, -4 },
{ 60071, 10, -4 },
{ 43607, 10, -4 },
{ 68015, 10, -4 },
{ 46714, 10, -4 },
{ 63177, 10, -4 },
{ 56499, 10, -4 },
{ 63015, 10, -4 },
{ 78015, 10, -4 },
{ 40035, 10, -4 },
{ 68015, 10, -4 },
{ 83015, 10, -4 },
{ 76534, 10, -4 },
{ 78015, 10, -4 },
{ 3025, 10, -3 },
{ 43142, 10, -4 },
{ 23572, 10, -4 },
{ 36464, 10, -4 },
{ 26678, 10, -4 },
{ 23107, 10, -4 },
{ 38616, 10, -4 },
{ 38616, 10, -4 },
{ 55576, 10, -4 },
{ 34426, 10, -4 },
{ 1429, 10, -3 },
{ 18276, 10, -4 },
{ 29056, 10, -4 },
{ 15027, 10, -4 },
{ 22856, 10, -4 },
{ 29056, 10, -4 },
{ 35256, 10, -4 },
{ 68841, 10, -4 },
{ 61938, 10, -4 },
{ 3754, 10, -3 },
{ 69244, 10, -4 },
{ 58425, 10, -4 },
{ 56815, 10, -4 },
{ 81115, 10, -4 },
{ 64915, 10, -4 },
{ 89215, 10, -4 },
{ 77813, 10, -4 },
{ 82601, 10, -4 },
{ 75256, 10, -4 },
{ 81115, 10, -4 },
{ 28324, 10, -4 },
{ 49209, 10, -4 },
{ 17505, 10, -4 },
{ 3839, 10, -3 },
{ 29, 10, -1 },
{ 25033, 10, -4 },
{ 17213, 10, -4 }
},
y {
{ -41451, 10, -4 },
{ -11727, 10, -4 },
{ 40374, 10, -4 },
{ -23899, 10, -4 },
{ -28899, 10, -4 },
{ -18899, 10, -4 },
{ -15851, 10, -4 },
{ -33899, 10, -4 },
{ -31946, 10, -4 },
{ -28899, 10, -4 },
{ -13899, 10, -4 },
{ -6346, 10, -4 },
{ -18899, 10, -4 },
{ -43899, 10, -4 },
{ -23899, 10, -4 },
{ -4284, 10, -4 },
{ 1097, 10, -4 },
{ -32559, 10, -4 },
{ 10602, 10, -4 },
{ 5221, 10, -4 },
{ 12664, 10, -4 },
{ -41219, 10, -4 },
{ -32559, 10, -4 },
{ 18045, 10, -4 },
{ -49879, 10, -4 },
{ -41219, 10, -4 },
{ -9665, 10, -4 },
{ -49879, 10, -4 },
{ 15983, 10, -4 },
{ 2755, 10, -3 },
{ 23426, 10, -4 },
{ 34993, 10, -4 },
{ 32931, 10, -4 },
{ 49879, 10, -4 },
{ -37351, 10, -4 },
{ -10446, 10, -4 },
{ -14532, 10, -4 },
{ -36999, 10, -4 },
{ -27822, 10, -4 },
{ -34725, 10, -4 },
{ -7699, 10, -4 },
{ -15799, 10, -4 },
{ -43899, 10, -4 },
{ -50099, 10, -4 },
{ -43899, 10, -4 },
{ -21778, 10, -4 },
{ -17793, 10, -4 },
{ -182, 10, -4 },
{ 65, 10, -2 },
{ 18558, 10, -4 },
{ -41219, 10, -4 },
{ -2719, 10, -3 },
{ -55249, 10, -4 },
{ -41219, 10, -4 },
{ -15732, 10, -4 },
{ -8386, 10, -4 },
{ -3598, 10, -4 },
{ -55249, 10, -4 },
{ 1009, 10, -3 },
{ 28829, 10, -4 },
{ 22147, 10, -4 },
{ 40887, 10, -4 },
{ 47953, 10, -4 },
{ 55773, 10, -4 },
{ 51806, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
12,
12,
16,
17,
18,
18,
19,
20,
22,
23,
24,
24,
25,
26,
29,
30,
31,
32
},
aid2 {
35,
36,
37,
14,
16,
17,
20,
19,
22,
23,
21,
21,
25,
26,
29,
30,
28,
28,
31,
32,
33,
33
}
}
}
}
}
},
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 { 708, 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 "2021.10.14"
},
value ival 3
},
{
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 0
},
{
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 6
},
{
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 '00000371E07A30000000000000000000000000000001600000003060
C1000000000040015000001E00000000000D2CC198063206830004008802215210008208002020
000888010E0C880C263284B11B84302866C61188A8079CC8F08EA0000200000800004000040000
100000000000000000'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 "(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)p
henyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one"
},
{
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 "(3R,3aS,7R,7aS)-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-
methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one"
},
{
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 "(3R,3aS,7R,7aS)-
2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a<
/I>-tetrahydro-3H-isoindol-1-one"
},
{
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 "(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)p
henyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one"
},
{
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 "(3R,3aS,7R,7aS)-3-[2-methoxy-5-(4-methoxyphenyl)phenyl]-7-
methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one"
},
{
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 "(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxyphenyl)p
henyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H31NO3/c1-20-8-7-11-25-28(20)30(32)31(19-21-9-
5-4-6-10-21)29(25)26-18-23(14-17-27(26)34-3)22-12-15-24(33-2)16-13-22/h4-7,9-1
8,20,25,28-29H,8,19H2,1-3H3/t20-,25+,28+,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QJLHGNUMZRQIHJ-SBJBRADRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 58, 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 "453.23039385"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H31NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "453.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC=CC2C1C(=O)N(C2C3=C(C=CC(=C3)C4=CC=C(C=C4)OC)OC)CC5=C
C=CC=C5"
},
{
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]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=C(C=CC(=C3)C4=CC=C
(C=C4)OC)OC)CC5=CC=CC=C5"
},
{
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 { 388, 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 "453.23039385"
}
},
count {
heavy-atom 34,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}