PC-Compounds ::= {
{
id {
id cid 16746405
},
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
},
element {
br,
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,
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,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
15,
8,
6,
8,
14,
5,
7,
8,
30,
6,
10,
31,
11,
32,
9,
13,
33,
12,
34,
35,
12,
36,
15,
16,
37,
38,
39,
40,
17,
41,
42,
18,
19,
43,
21,
22,
20,
23,
20,
44,
24,
25,
45,
26,
46,
27,
47,
28,
48,
29,
49,
29,
50,
28,
51,
52,
53
},
order {
single,
double,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 7,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 11,
bottom 5,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 9,
bottom 13,
below 33,
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
},
conformers {
{
x {
{ 6954, 10, -3 },
{ 37435, 10, -4 },
{ 51189, 10, -4 },
{ 36464, 10, -4 },
{ 43142, 10, -4 },
{ 5222, 10, -3 },
{ 26678, 10, -4 },
{ 41471, 10, -4 },
{ 23572, 10, -4 },
{ 40035, 10, -4 },
{ 6088, 10, -3 },
{ 3025, 10, -3 },
{ 2, 10, 0 },
{ 58632, 10, -4 },
{ 6954, 10, -3 },
{ 6088, 10, -3 },
{ 5657, 10, -3 },
{ 78201, 10, -4 },
{ 6954, 10, -3 },
{ 78201, 10, -4 },
{ 47065, 10, -4 },
{ 64013, 10, -4 },
{ 8714, 10, -3 },
{ 8714, 10, -3 },
{ 45003, 10, -4 },
{ 61951, 10, -4 },
{ 96201, 10, -4 },
{ 96201, 10, -4 },
{ 52446, 10, -4 },
{ 31488, 10, -4 },
{ 49456, 10, -4 },
{ 57421, 10, -4 },
{ 28604, 10, -4 },
{ 19746, 10, -4 },
{ 18103, 10, -4 },
{ 44176, 10, -4 },
{ 28324, 10, -4 },
{ 15385, 10, -4 },
{ 15859, 10, -4 },
{ 24615, 10, -4 },
{ 64385, 10, -4 },
{ 61909, 10, -4 },
{ 55511, 10, -4 },
{ 6954, 10, -3 },
{ 4245, 10, -3 },
{ 69906, 10, -4 },
{ 87068, 10, -4 },
{ 87068, 10, -4 },
{ 3911, 10, -3 },
{ 66566, 10, -4 },
{ 101558, 10, -4 },
{ 101558, 10, -4 },
{ 51167, 10, -4 }
},
y {
{ 2787, 10, -4 },
{ -8342, 10, -4 },
{ 29, 10, -2 },
{ 9395, 10, -4 },
{ 16838, 10, -4 },
{ 12787, 10, -4 },
{ 11457, 10, -4 },
{ 808, 10, -4 },
{ 20963, 10, -4 },
{ 26344, 10, -4 },
{ 17787, 10, -4 },
{ 28406, 10, -4 },
{ 4014, 10, -4 },
{ -3779, 10, -4 },
{ 12787, 10, -4 },
{ 27787, 10, -4 },
{ -13564, 10, -4 },
{ 17787, 10, -4 },
{ 32787, 10, -4 },
{ 27787, 10, -4 },
{ -1667, 10, -3 },
{ -20242, 10, -4 },
{ 12441, 10, -4 },
{ 33134, 10, -4 },
{ -26455, 10, -4 },
{ -30027, 10, -4 },
{ 17579, 10, -4 },
{ 27995, 10, -4 },
{ -33134, 10, -4 },
{ 2504, 10, -4 },
{ 22529, 10, -4 },
{ 9413, 10, -4 },
{ 5564, 10, -4 },
{ 25842, 10, -4 },
{ 18042, 10, -4 },
{ 30958, 10, -4 },
{ 34299, 10, -4 },
{ 8155, 10, -4 },
{ -6, 10, -2 },
{ -126, 10, -4 },
{ -6091, 10, -4 },
{ 1485, 10, -4 },
{ 30887, 10, -4 },
{ 38987, 10, -4 },
{ -1253, 10, -3 },
{ -18316, 10, -4 },
{ 6241, 10, -4 },
{ 39333, 10, -4 },
{ -28381, 10, -4 },
{ -34168, 10, -4 },
{ 14458, 10, -4 },
{ 31116, 10, -4 },
{ -392, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
11,
11,
15,
16,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27
},
aid2 {
30,
31,
11,
13,
15,
16,
18,
19,
21,
22,
20,
23,
20,
24,
25,
26,
27,
28,
29,
29,
28
}
}
}
}
}
},
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 { 626, 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 1
},
{
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 3
},
{
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 '00000371E07A20000010000000000000000000000001600000003060
C1000000000040C15400001E0040000001AD28C198043200C30000008802215210008200002000
040888010804A8082032809111842008608600888A171C88C08EC0000210001080008000042000
210000000000000000'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 "(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromo-2-naphthyl)-7-methyl-3
a,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 "2021.05.07"
},
value sval "(3R,3aS,7R,7aS)-3-(1-bromo-2-naphthalenyl)-7-methyl-2-(phe
nylmethyl)-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 "2021.05.07"
},
value sval "(3R,3aS,7R,7aS)-
2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydr
o-3H-isoindol-1-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-meth
yl-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 "2021.05.07"
},
value sval "(3R,3aS,7R,7aS)-3-(1-bromanylnaphthalen-2-yl)-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 "2021.05.07"
},
value sval "(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromo-2-naphthyl)-7-methyl-3
a,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 "2021.05.07"
},
value sval "InChI=1S/C26H24BrNO/c1-17-8-7-13-21-23(17)26(29)28(16-18-9
-3-2-4-10-18)25(21)22-15-14-19-11-5-6-12-20(19)24(22)27/h2-7,9-15,17,21,23,25H
,8,16H2,1H3/t17-,21+,23+,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GQOBBRUOMREMLT-PFFAGKLISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 62, 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 "445.10413"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H24BrNO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC=CC2C1C(=O)N(C2C3=C(C4=CC=CC=C4C=C3)Br)CC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=C(C4=CC=CC=C4C=C3)
Br)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 "2021.05.07"
},
value fval { 203, 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 "445.10413"
}
},
count {
heavy-atom 29,
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
}
}
}