PC-Compounds ::= {
{
id {
id cid 24792494
},
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
},
element {
s,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
11,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
28,
28,
28
},
aid2 {
19,
21,
27,
28,
24,
10,
12,
29,
12,
19,
8,
11,
18,
24,
38,
19,
10,
11,
13,
15,
12,
14,
30,
16,
17,
16,
31,
32,
33,
34,
35,
20,
36,
37,
22,
23,
24,
39,
40,
25,
41,
26,
42,
27,
43,
27,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 8964, 10, -3 },
{ 29773, 10, -4 },
{ 70093, 10, -4 },
{ 124687, 10, -4 },
{ 106442, 10, -4 },
{ 112837, 10, -4 },
{ 66426, 10, -4 },
{ 102632, 10, -4 },
{ 129687, 10, -4 },
{ 132777, 10, -4 },
{ 119687, 10, -4 },
{ 116596, 10, -4 },
{ 136536, 10, -4 },
{ 146741, 10, -4 },
{ 142931, 10, -4 },
{ 14996, 10, -3 },
{ 153404, 10, -4 },
{ 56653, 10, -4 },
{ 99413, 10, -4 },
{ 49933, 10, -4 },
{ 8292, 10, -3 },
{ 4016, 10, -3 },
{ 52987, 10, -4 },
{ 73146, 10, -4 },
{ 3344, 10, -3 },
{ 46267, 10, -4 },
{ 36493, 10, -4 },
{ 2, 10, 0 },
{ 124687, 10, -4 },
{ 134552, 10, -4 },
{ 144778, 10, -4 },
{ 15602, 10, -3 },
{ 14878, 10, -3 },
{ 157535, 10, -4 },
{ 158027, 10, -4 },
{ 58998, 10, -4 },
{ 51408, 10, -4 },
{ 6832, 10, -3 },
{ 80575, 10, -4 },
{ 88165, 10, -4 },
{ 38266, 10, -4 },
{ 59046, 10, -4 },
{ 2738, 10, -3 },
{ 4816, 10, -3 },
{ 21312, 10, -4 },
{ 1394, 10, -3 },
{ 18688, 10, -4 }
},
y {
{ 12437, 10, -4 },
{ -27763, 10, -4 },
{ 16671, 10, -4 },
{ 21563, 10, -4 },
{ 18007, 10, -4 },
{ -1673, 10, -4 },
{ -257, 10, -4 },
{ 414, 10, -4 },
{ 6174, 10, -4 },
{ 15685, 10, -4 },
{ 6174, 10, -4 },
{ 15685, 10, -4 },
{ -1673, 10, -4 },
{ 414, 10, -4 },
{ 18007, 10, -4 },
{ 1032, 10, -3 },
{ -7043, 10, -4 },
{ 186, 10, -3 },
{ 1032, 10, -3 },
{ -5546, 10, -4 },
{ 5032, 10, -4 },
{ -3429, 10, -4 },
{ -15068, 10, -4 },
{ 7148, 10, -4 },
{ -10835, 10, -4 },
{ -22474, 10, -4 },
{ -20357, 10, -4 },
{ -25646, 10, -4 },
{ 27763, 10, -4 },
{ -7547, 10, -4 },
{ 23926, 10, -4 },
{ 11633, 10, -4 },
{ -11174, 10, -4 },
{ -11667, 10, -4 },
{ -2912, 10, -4 },
{ 7599, 10, -4 },
{ 5165, 10, -4 },
{ -6161, 10, -4 },
{ -708, 10, -4 },
{ 1726, 10, -4 },
{ 2475, 10, -4 },
{ -16381, 10, -4 },
{ -9522, 10, -4 },
{ -28378, 10, -4 },
{ -19586, 10, -4 },
{ -24334, 10, -4 },
{ -31705, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
8,
9,
9,
9,
10,
11,
13,
14,
15,
20,
20,
22,
23,
25,
26
},
aid2 {
10,
12,
12,
19,
8,
11,
19,
10,
11,
13,
15,
12,
14,
16,
16,
22,
23,
25,
26,
27,
27
}
}
}
}
}
},
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 { 531, 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 "2021.10.14"
},
value ival 6
},
{
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 2
},
{
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 '00000371E07BB0004000000000000000000000000001600000003C60
8000000000005801FE00001E04180000000C0CC5DF06B3F6FEC99408AA032772740092DC2FE132
B01D99A03E7C988C6EE2C4F9DB94B4286CDE13C8E82790D0C20E28000200000200005000040000
040000000000000000'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 "N-[(4-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazin
o[5,6-b]indol-3-yl)sulfanyl]acetamide"
},
{
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 "N-[(4-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazin
o[5,6-b]indol-3-yl)thio]acetamide"
},
{
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 "N-[(4-methoxyphenyl)methyl]-2-[(8-methyl-5H-
[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide"
},
{
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 "N-[(4-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazin
o[5,6-b]indol-3-yl)sulfanyl]acetamide"
},
{
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 "N-[(4-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazin
o[5,6-b]indol-3-yl)sulfanyl]ethanamide"
},
{
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 "2-[(8-methyl-5H-[1,2,4]triazin[5,6-b]indol-3-yl)thio]-N-p-
anisyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H19N5O2S/c1-12-3-8-16-15(9-12)18-19(22-16)23-2
0(25-24-18)28-11-17(26)21-10-13-4-6-14(27-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,21,2
6)(H,22,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZKWLVNNBWDIWGN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "393.12594604"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H19N5O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "393.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NCC4=CC=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NCC4=CC=C(C=C4)OC"
},
{
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 { 118, 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 "393.12594604"
}
},
count {
heavy-atom 28,
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
}
}
}