PC-Compounds ::= {
{
id {
id cid 60224511
},
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
},
element {
s,
o,
o,
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,
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,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
14,
15,
13,
17,
12,
13,
43,
17,
19,
25,
7,
8,
12,
30,
9,
31,
32,
10,
33,
34,
11,
35,
36,
11,
37,
38,
39,
40,
41,
42,
14,
44,
45,
16,
18,
17,
20,
22,
46,
21,
26,
23,
47,
24,
48,
23,
49,
50,
27,
29,
51,
52,
53,
28,
54,
28,
55,
56,
57,
58,
59
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 54641, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 127023, 10, -4 },
{ 129292, 10, -4 },
{ 120823, 10, -4 }
},
y {
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ -113, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -237, 10, -2 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -306, 10, -2 },
{ -144, 10, -2 },
{ 144, 10, -2 },
{ -387, 10, -2 },
{ -306, 10, -2 },
{ -7869, 10, -4 },
{ -56, 10, -2 },
{ 2869, 10, -4 },
{ 144, 10, -2 },
{ 387, 10, -2 },
{ 306, 10, -2 },
{ 27131, 10, -4 },
{ 356, 10, -2 },
{ 37869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
18,
19,
19,
20,
21,
22,
24,
26,
27
},
aid2 {
16,
18,
20,
22,
21,
26,
23,
24,
23,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 535, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30004000000000000000000000000000000000003060
C0000000000000014000001E04100000000D08C5D804B2C183C00008880225525000820000250A
100888990864C8082032E09591842108609600E8C9871888008E00000040000400000000008000
080000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(cyclohexylmethylamino)-2-oxo-ethyl]sulfanyl-N-methyl
-N-(m-tolyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[2-(cyclohexylmethylamino)-2-oxoethyl]thio]-N-methyl-N-
(3-methylphenyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-
methyl-N-(3-methylphenyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-methyl-
N-(3-methylphenyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(cyclohexylmethylamino)-2-oxidanylidene-ethyl]sulfany
l-N-methyl-N-(3-methylphenyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[2-(cyclohexylmethylamino)-2-keto-ethyl]thio]-N-methyl-
N-(m-tolyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H30N2O2S/c1-18-9-8-12-20(15-18)26(2)24(28)21-1
3-6-7-14-22(21)29-17-23(27)25-16-19-10-4-3-5-11-19/h6-9,12-15,19H,3-5,10-11,16
-17H2,1-2H3,(H,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IERDPNWOVPSDRN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 55, 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 "410.20279938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H30N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=CC=C1)N(C)C(=O)C2=CC=CC=C2SCC(=O)NCC3CCCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=CC=C1)N(C)C(=O)C2=CC=CC=C2SCC(=O)NCC3CCCCC3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 747, 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 "410.20279938"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}