PC-Compounds ::= {
{
id {
id cid 24792616
},
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,
68,
69,
70,
71
},
element {
br,
cl,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
39,
40,
40,
41,
42,
42,
43,
43,
44
},
aid2 {
39,
38,
15,
16,
17,
18,
10,
13,
18,
15,
17,
21,
16,
18,
22,
11,
14,
16,
12,
15,
45,
13,
17,
46,
19,
47,
20,
48,
49,
23,
24,
25,
26,
27,
50,
51,
30,
31,
28,
52,
29,
53,
33,
54,
34,
55,
36,
37,
32,
35,
32,
56,
39,
57,
40,
58,
59,
38,
60,
38,
61,
62,
63,
64,
42,
65,
43,
66,
41,
41,
67,
68,
44,
69,
44,
70,
71
},
order {
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 14,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 15,
bottom 12,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 17,
bottom 13,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 12,
bottom 19,
below 47,
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,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 80932, 10, -4 },
{ 39914, 10, -4 },
{ 40351, 10, -4 },
{ 66342, 10, -4 },
{ 51199, 10, -4 },
{ 89907, 10, -4 },
{ 72364, 10, -4 },
{ 43179, 10, -4 },
{ 77311, 10, -4 },
{ 64274, 10, -4 },
{ 56184, 10, -4 },
{ 59274, 10, -4 },
{ 69274, 10, -4 },
{ 56184, 10, -4 },
{ 46243, 10, -4 },
{ 6737, 10, -3 },
{ 51217, 10, -4 },
{ 80391, 10, -4 },
{ 75152, 10, -4 },
{ 52116, 10, -4 },
{ 33669, 10, -4 },
{ 83189, 10, -4 },
{ 85097, 10, -4 },
{ 71084, 10, -4 },
{ 57994, 10, -4 },
{ 42172, 10, -4 },
{ 3159, 10, -3 },
{ 90975, 10, -4 },
{ 76962, 10, -4 },
{ 79122, 10, -4 },
{ 93134, 10, -4 },
{ 86908, 10, -4 },
{ 53927, 10, -4 },
{ 38104, 10, -4 },
{ 10092, 10, -3 },
{ 22079, 10, -4 },
{ 39021, 10, -4 },
{ 43982, 10, -4 },
{ 85, 10, -1 },
{ 99012, 10, -4 },
{ 94945, 10, -4 },
{ 2, 10, 0 },
{ 36942, 10, -4 },
{ 27431, 10, -4 },
{ 53547, 10, -4 },
{ 6189, 10, -3 },
{ 75398, 10, -4 },
{ 54475, 10, -4 },
{ 61002, 10, -4 },
{ 27473, 10, -4 },
{ 32806, 10, -4 },
{ 87619, 10, -4 },
{ 64918, 10, -4 },
{ 6416, 10, -3 },
{ 38527, 10, -4 },
{ 74441, 10, -4 },
{ 72956, 10, -4 },
{ 95656, 10, -4 },
{ 90552, 10, -4 },
{ 57571, 10, -4 },
{ 31938, 10, -4 },
{ 100272, 10, -4 },
{ 107086, 10, -4 },
{ 101568, 10, -4 },
{ 17472, 10, -4 },
{ 44918, 10, -4 },
{ 105178, 10, -4 },
{ 98589, 10, -4 },
{ 14103, 10, -4 },
{ 4155, 10, -3 },
{ 26142, 10, -4 }
},
y {
{ -45842, 10, -4 },
{ -44373, 10, -4 },
{ -4129, 10, -4 },
{ -21346, 10, -4 },
{ 29257, 10, -4 },
{ 1135, 10, -4 },
{ 3925, 10, -4 },
{ 13407, 10, -4 },
{ -11391, 10, -4 },
{ -1953, 10, -4 },
{ 3925, 10, -4 },
{ 13435, 10, -4 },
{ 13435, 10, -4 },
{ -7831, 10, -4 },
{ 3951, 10, -4 },
{ -11399, 10, -4 },
{ 19257, 10, -4 },
{ -1939, 10, -4 },
{ 21526, 10, -4 },
{ -16966, 10, -4 },
{ 16498, 10, -4 },
{ -19481, 10, -4 },
{ 2048, 10, -3 },
{ 30661, 10, -4 },
{ -25057, 10, -4 },
{ -18012, 10, -4 },
{ 26279, 10, -4 },
{ 2857, 10, -3 },
{ 38751, 10, -4 },
{ -28616, 10, -4 },
{ -18436, 10, -4 },
{ 37706, 10, -4 },
{ -34192, 10, -4 },
{ -27148, 10, -4 },
{ 27525, 10, -4 },
{ 29369, 10, -4 },
{ 3297, 10, -3 },
{ -35237, 10, -4 },
{ -36707, 10, -4 },
{ -26526, 10, -4 },
{ -35661, 10, -4 },
{ 39151, 10, -4 },
{ 42752, 10, -4 },
{ 45842, 10, -4 },
{ -4156, 10, -4 },
{ 21523, 10, -4 },
{ 12465, 10, -4 },
{ -1871, 10, -4 },
{ -11733, 10, -4 },
{ 16281, 10, -4 },
{ 10358, 10, -4 },
{ 14816, 10, -4 },
{ 31309, 10, -4 },
{ -24409, 10, -4 },
{ -12996, 10, -4 },
{ 44415, 10, -4 },
{ -29264, 10, -4 },
{ -12772, 10, -4 },
{ 42722, 10, -4 },
{ -39208, 10, -4 },
{ -27796, 10, -4 },
{ 21359, 10, -4 },
{ 26877, 10, -4 },
{ 33691, 10, -4 },
{ 25221, 10, -4 },
{ 31054, 10, -4 },
{ -25878, 10, -4 },
{ -40677, 10, -4 },
{ 41067, 10, -4 },
{ 469, 10, -2 },
{ 51906, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
19,
19,
20,
20,
22,
22,
23,
24,
25,
26,
27,
27,
28,
29,
30,
31,
33,
34,
36,
37,
39,
40,
42,
43
},
aid2 {
14,
45,
46,
19,
23,
24,
25,
26,
30,
31,
28,
29,
33,
34,
36,
37,
32,
32,
39,
40,
38,
38,
42,
43,
41,
41,
44,
44
}
}
}
}
}
},
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 { 115, 10, 1 }
},
{
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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371E07F3800041000000000000000000000000162C580003060
C1800000162C00015400001E0240000001ADAAC1982433C0830000008802255250008200002107
040888018866A888603AC1D3B1942008688722C8CA371D8BC09E84000200010000000800040002
000000000000000000'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 "(1S,2R,7S,8R)-10-benzyl-4-(3-bromophenyl)-2-[(4-chlorophen
yl)methyl]-7-(m-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetr
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 "(1S,2R,7S,8R)-4-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]
-7-(3-methylphenyl)-10-(phenylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecan
e-3,5,9,11-tetrone"
},
{
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 "(1S,2R,7S,8R)-10-benzyl-4-(3-b
romophenyl)-2-[(4-chlorophenyl)methyl]-7-(3-methylphenyl)-4,6,10-triazatricycl
o[6.3.0.02,6]undecane-3,5,9,11-tetrone"
},
{
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 "(1S,2R,7S,8R)-10-benzyl-4-(3-bromophenyl)-2-[(4-chlorophen
yl)methyl]-7-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,
11-tetrone"
},
{
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 "(1S,2R,7S,8R)-4-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]
-7-(3-methylphenyl)-10-(phenylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecan
e-3,5,9,11-tetrone"
},
{
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 "(1S,2R,7S,8R)-10-benzyl-4-(3-bromophenyl)-2-(4-chlorobenzy
l)-7-(m-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H27BrClN3O4/c1-21-7-5-10-24(17-21)30-28-29(32(
42)38(31(28)41)20-23-8-3-2-4-9-23)35(19-22-13-15-26(37)16-14-22)33(43)39(34(44
)40(30)35)27-12-6-11-25(36)18-27/h2-18,28-30H,19-20H2,1H3/t28-,29-,30-,35-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MZOCLNAQILAZOI-UFEGOGPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 62, 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 "667.08735"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H27BrClN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "669.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC=C1)C2C3C(C(=O)N(C3=O)CC4=CC=CC=C4)C5(N2C(=O)N(C
5=O)C6=CC(=CC=C6)Br)CC7=CC=C(C=C7)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC=C1)[C@@H]2[C@H]3[C@H](C(=O)N(C3=O)CC4=CC=CC=C4)
[C@]5(N2C(=O)N(C5=O)C6=CC(=CC=C6)Br)CC7=CC=C(C=C7)Cl"
},
{
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 { 78, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "667.08735"
}
},
count {
heavy-atom 44,
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
}
}
}