PC-Compounds ::= {
{
id {
id cid 60565666
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
19,
25,
13,
26,
9,
11,
12,
10,
13,
35,
26,
50,
51,
8,
9,
27,
28,
10,
29,
30,
31,
32,
33,
34,
14,
15,
36,
37,
38,
16,
17,
39,
18,
40,
19,
21,
20,
41,
20,
42,
22,
43,
23,
44,
24,
45,
24,
46,
47,
26,
48,
49
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 83871, 10, -4 },
{ 79885, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 96772, 10, -4 },
{ 100757, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 827, 10, -2 },
{ 89091, 10, -4 },
{ 80622, 10, -4 },
{ 82891, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 126002, 10, -4 },
{ 111972, 10, -4 },
{ 126002, 10, -4 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 68671, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -156, 10, -2 },
{ 37869, 10, -4 },
{ 356, 10, -2 },
{ 27131, 10, -4 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ 456, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -537, 10, -2 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -294, 10, -2 },
{ -387, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
14,
15,
16,
16,
17,
18,
19,
21,
22,
23
},
aid2 {
14,
15,
17,
18,
19,
21,
20,
20,
22,
23,
24,
24
}
}
}
}
}
},
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 { 441, 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 4
},
{
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 2
},
{
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 10
},
{
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
00000000000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A
100888990864C8082032E09591842108609600E8C9871888008E00000000000400000000000000
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-amino-2-oxo-ethyl)sulfanyl-N-[4-(N-methylanilino)buty
l]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-amino-2-oxoethyl)thio]-N-[4-(N-methylanilino)butyl]b
enzamide"
},
{
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-amino-2-oxoethyl)sulfanyl-N-[4-(N-methy
lanilino)butyl]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-amino-2-oxoethyl)sulfanyl-N-[4-(N-methylanilino)butyl
]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-azanyl-2-oxidanylidene-ethyl)sulfanyl-N-[4-[methyl(ph
enyl)amino]butyl]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-amino-2-keto-ethyl)thio]-N-[4-(N-methylanilino)butyl
]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/C20H25N3O2S/c1-23(16-9-3-2-4-10-16)14-8-7-13-22-2
0(25)17-11-5-6-12-18(17)26-15-19(21)24/h2-6,9-12H,7-8,13-15H2,1H3,(H2,21,24)(H
,22,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PUNTUVOSHYSQBL-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 { 32, 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 "371.16674822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H25N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CCCCNC(=O)C1=CC=CC=C1SCC(=O)N)C2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CCCCNC(=O)C1=CC=CC=C1SCC(=O)N)C2=CC=CC=C2"
},
{
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 { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.16674822"
}
},
count {
heavy-atom 26,
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
}
}
}