PC-Compounds ::= {
{
id {
id cid 51585474
},
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
},
element {
br,
cl,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
26,
27
},
aid2 {
24,
25,
14,
15,
6,
9,
11,
10,
12,
14,
15,
17,
9,
10,
14,
28,
15,
29,
16,
30,
13,
31,
32,
13,
33,
34,
35,
36,
18,
19,
22,
23,
20,
37,
21,
38,
24,
39,
24,
40,
25,
41,
26,
42,
27,
27,
43,
44
},
order {
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,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 14,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 8,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 16,
bottom 8,
below 30,
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
},
conformers {
{
x {
{ 98138, 10, -4 },
{ 25352, 10, -4 },
{ 56552, 10, -4 },
{ 45704, 10, -4 },
{ 69626, 10, -4 },
{ 77716, 10, -4 },
{ 48532, 10, -4 },
{ 64626, 10, -4 },
{ 61536, 10, -4 },
{ 74626, 10, -4 },
{ 72723, 10, -4 },
{ 85744, 10, -4 },
{ 82663, 10, -4 },
{ 56569, 10, -4 },
{ 51595, 10, -4 },
{ 80504, 10, -4 },
{ 39021, 10, -4 },
{ 90449, 10, -4 },
{ 76437, 10, -4 },
{ 96327, 10, -4 },
{ 82315, 10, -4 },
{ 36942, 10, -4 },
{ 3159, 10, -3 },
{ 9226, 10, -3 },
{ 27431, 10, -4 },
{ 22079, 10, -4 },
{ 2, 10, 0 },
{ 67242, 10, -4 },
{ 58899, 10, -4 },
{ 71812, 10, -4 },
{ 66661, 10, -4 },
{ 7338, 10, -3 },
{ 91404, 10, -4 },
{ 88854, 10, -4 },
{ 82017, 10, -4 },
{ 88728, 10, -4 },
{ 92971, 10, -4 },
{ 70271, 10, -4 },
{ 102493, 10, -4 },
{ 79793, 10, -4 },
{ 4155, 10, -3 },
{ 32879, 10, -4 },
{ 17472, 10, -4 },
{ 14103, 10, -4 }
},
y {
{ 28598, 10, -4 },
{ 21952, 10, -4 },
{ 12059, 10, -4 },
{ -21328, 10, -4 },
{ -19151, 10, -4 },
{ -13274, 10, -4 },
{ -3791, 10, -4 },
{ -3763, 10, -4 },
{ -13274, 10, -4 },
{ -3763, 10, -4 },
{ -28598, 10, -4 },
{ -19138, 10, -4 },
{ -28589, 10, -4 },
{ 2059, 10, -4 },
{ -13248, 10, -4 },
{ 4327, 10, -4 },
{ -701, 10, -4 },
{ 3282, 10, -4 },
{ 13463, 10, -4 },
{ 11372, 10, -4 },
{ 21553, 10, -4 },
{ 9081, 10, -4 },
{ -7392, 10, -4 },
{ 20508, 10, -4 },
{ 12171, 10, -4 },
{ -4302, 10, -4 },
{ 548, 10, -3 },
{ 4324, 10, -4 },
{ -21354, 10, -4 },
{ 1761, 10, -4 },
{ -29899, 10, -4 },
{ -34763, 10, -4 },
{ -21667, 10, -4 },
{ -13774, 10, -4 },
{ -34755, 10, -4 },
{ -2988, 10, -3 },
{ -2382, 10, -4 },
{ 14111, 10, -4 },
{ 10724, 10, -4 },
{ 27217, 10, -4 },
{ 13229, 10, -4 },
{ -13456, 10, -4 },
{ -845, 10, -3 },
{ 7396, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
16,
16,
17,
17,
18,
19,
20,
21,
22,
23,
25,
26
},
aid2 {
28,
29,
16,
18,
19,
22,
23,
20,
21,
24,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 4
},
{
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 2
},
{
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 '00000371E07B3000041000000000000000000000000162C580003060
00000000162C00014000001E0248000001AD2AC1982430C0830000008802255250008200002107
041888018866A808603AC1D3B1942008608420C8CA171D88C08E02000000020000000400000004
000000000000000000'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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria
zatricyclo[6.3.0.02,6]undecane-3,5-dione"
},
{
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,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria
zatricyclo[6.3.0.02,6]undecane-3,5-dione"
},
{
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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chl
orophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione"
},
{
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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria
zatricyclo[6.3.0.02,6]undecane-3,5-dione"
},
{
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 "(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria
zatricyclo[6.3.0.02,6]undecane-3,5-dione"
},
{
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,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-tria
zatricyclo[6.3.0.02,6]undecane-3,5-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H17BrClN3O2/c21-13-7-5-12(6-8-13)17-16-18(24-1
0-2-9-23(17)24)20(27)25(19(16)26)15-4-1-3-14(22)11-15/h1,3-8,11,16-18H,2,9-10H
2/t16-,17-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LTXBXKMAYZVNNP-BZSNNMDCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "445.01927"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17BrClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2C(C3C(N2C1)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2[C@H]([C@H]3[C@H](N2C1)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5
=CC=C(C=C5)Br"
},
{
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 { 439, 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 "445.01927"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}