PC-Compounds ::= {
{
id {
id cid 3081355
},
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
},
element {
cl,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
34
},
aid2 {
29,
16,
9,
16,
52,
5,
17,
19,
20,
9,
10,
11,
13,
8,
10,
12,
35,
9,
14,
15,
36,
37,
38,
12,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
17,
18,
19,
53,
21,
22,
54,
55,
23,
24,
26,
27,
25,
56,
28,
57,
29,
32,
30,
58,
31,
59,
29,
60,
33,
61,
33,
62,
63,
64,
65,
34,
66,
67,
68
},
order {
single,
double,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 9,
top 11,
bottom 10,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 10,
bottom 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 6,
bottom 8,
below 36,
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
},
conformers {
{
x {
{ 8736, 10, -3 },
{ 38879, 10, -4 },
{ 46199, 10, -4 },
{ 6488, 10, -3 },
{ 72193, 10, -4 },
{ 174, 10, -2 },
{ 19989, 10, -4 },
{ 33716, 10, -4 },
{ 37136, 10, -4 },
{ 24767, 10, -4 },
{ 3411, 10, -4 },
{ 5999, 10, -4 },
{ 14812, 10, -4 },
{ 42462, 10, -4 },
{ 31808, 10, -4 },
{ 4707, 10, -3 },
{ 56134, 10, -4 },
{ 58042, 10, -4 },
{ 67967, 10, -4 },
{ 8201, 10, -3 },
{ 72815, 10, -4 },
{ 85265, 10, -4 },
{ 67665, 10, -4 },
{ 82814, 10, -4 },
{ 72513, 10, -4 },
{ 95082, 10, -4 },
{ 78705, 10, -4 },
{ 87662, 10, -4 },
{ 82511, 10, -4 },
{ 98337, 10, -4 },
{ 8196, 10, -3 },
{ 67363, 10, -4 },
{ 91777, 10, -4 },
{ 95032, 10, -4 },
{ 22189, 10, -4 },
{ 36725, 10, -4 },
{ 21589, 10, -4 },
{ 30898, 10, -4 },
{ -2529, 10, -4 },
{ 1462, 10, -4 },
{ 7949, 10, -4 },
{ 6, 10, -3 },
{ 8824, 10, -4 },
{ 13208, 10, -4 },
{ 20801, 10, -4 },
{ 45468, 10, -4 },
{ 47884, 10, -4 },
{ 39456, 10, -4 },
{ 37894, 10, -4 },
{ 30625, 10, -4 },
{ 25722, 10, -4 },
{ 51278, 10, -4 },
{ 53813, 10, -4 },
{ 82118, 10, -4 },
{ 88133, 10, -4 },
{ 61466, 10, -4 },
{ 86007, 10, -4 },
{ 99149, 10, -4 },
{ 72619, 10, -4 },
{ 93861, 10, -4 },
{ 104423, 10, -4 },
{ 77893, 10, -4 },
{ 62048, 10, -4 },
{ 64169, 10, -4 },
{ 72677, 10, -4 },
{ 100895, 10, -4 },
{ 97051, 10, -4 },
{ 8917, 10, -3 }
},
y {
{ 41888, 10, -4 },
{ -2622, 10, -4 },
{ -1832, 10, -3 },
{ -898, 10, -3 },
{ -216, 10, -3 },
{ -16363, 10, -4 },
{ -26022, 10, -4 },
{ -31943, 10, -4 },
{ -22546, 10, -4 },
{ -6537, 10, -4 },
{ -21451, 10, -4 },
{ -31111, 10, -4 },
{ -6704, 10, -4 },
{ -36791, 10, -4 },
{ -41759, 10, -4 },
{ -8358, 10, -4 },
{ -4131, 10, -4 },
{ 5685, 10, -4 },
{ 6904, 10, -4 },
{ -4068, 10, -4 },
{ 1565, 10, -3 },
{ -13523, 10, -4 },
{ 24221, 10, -4 },
{ 15824, 10, -4 },
{ 32968, 10, -4 },
{ -15431, 10, -4 },
{ -2107, 10, -3 },
{ 2457, 10, -3 },
{ 33142, 10, -4 },
{ -24886, 10, -4 },
{ -30525, 10, -4 },
{ 41539, 10, -4 },
{ -32433, 10, -4 },
{ -41888, 10, -4 },
{ -34233, 10, -4 },
{ -16359, 10, -4 },
{ -1213, 10, -4 },
{ -5617, 10, -4 },
{ -23229, 10, -4 },
{ -15566, 10, -4 },
{ -36996, 10, -4 },
{ -32888, 10, -4 },
{ -8309, 10, -4 },
{ -715, 10, -4 },
{ -5099, 10, -4 },
{ -31368, 10, -4 },
{ -39797, 10, -4 },
{ -42213, 10, -4 },
{ -42942, 10, -4 },
{ -47845, 10, -4 },
{ -40576, 10, -4 },
{ -21876, 10, -4 },
{ 10219, 10, -4 },
{ 2131, 10, -4 },
{ -3098, 10, -4 },
{ 24113, 10, -4 },
{ 1051, 10, -3 },
{ -10752, 10, -4 },
{ -19887, 10, -4 },
{ 24679, 10, -4 },
{ -26069, 10, -4 },
{ -35204, 10, -4 },
{ 38346, 10, -4 },
{ 46854, 10, -4 },
{ 44732, 10, -4 },
{ -3987, 10, -3 },
{ -47751, 10, -4 },
{ -43907, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
9,
17,
18,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
5,
17,
19,
13,
35,
3,
18,
19,
23,
24,
26,
27,
25,
28,
29,
30,
31,
29,
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 { 75, 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 2
},
{
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 1
},
{
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 5
},
{
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 '00000371F07B20000400000000000000000000000001E30400003060
C000000000000001D000001E02180000000F2AC19E24328092C80000AA03257254009204002787
0018D8A1B866D80860B2C1D7D194A508608E00C8C9871C88C08FC4000200000100008800048000
260001200009000000'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 "5-(4-chloro-3-methyl-phenyl)-1-(p-tolylmethyl)-N-[(1S,2S,4
R)-1,3,3-trimethylnorbornan-2-yl]pyrazole-3-carboxamide"
},
{
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 "5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[
(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-pyrazolecarboxamide"
},
{
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 "5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-
N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptany
l]pyrazole-3-carboxamide"
},
{
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 "5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[
(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide"
},
{
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 "5-(4-chloranyl-3-methyl-phenyl)-1-[(4-methylphenyl)methyl]
-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide"
},
{
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 "5-(4-chloro-3-methyl-phenyl)-1-(4-methylbenzyl)-N-[(1S,2S,
4R)-1,3,3-trimethylnorbornan-2-yl]pyrazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11
-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,
14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,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 "SUGVYNSRNKFXQM-XRHWURSXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 74, 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 "475.2390404"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H34ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.1"
},
{
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=C(C=C1)CN2C(=CC(=N2)C(=O)NC3C(C4CCC3(C4)C)(C)C)C5=C
C(=C(C=C5)Cl)C"
},
{
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=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3
(C)C)C)C5=CC(=C(C=C5)Cl)C"
},
{
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 { 469, 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 "475.2390404"
}
},
count {
heavy-atom 34,
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
}
}
}