PC-Compounds ::= {
{
id {
id cid 5510
},
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
},
element {
s,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
16,
7,
16,
6,
16,
19,
5,
8,
13,
11,
15,
9,
14,
8,
12,
23,
10,
24,
17,
22,
12,
25,
26,
20,
27,
18,
28,
21,
29,
18,
30,
31,
32,
33,
34,
21,
35,
36,
37,
38,
39
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 98222, 10, -4 },
{ 2866, 10, -3 },
{ 98222, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 4269, 10, -3 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 9815, 10, -3 },
{ 2866, 10, -3 },
{ 9815, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 112639, 10, -4 },
{ 112639, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -10347, 10, -4 },
{ -1, 10, 0 },
{ 10347, 10, -4 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -5208, 10, -4 },
{ 5208, 10, -4 },
{ 2, 10, 0 },
{ -162, 10, -2 },
{ 81, 10, -2 },
{ 162, 10, -2 },
{ 81, 10, -2 },
{ -16546, 10, -4 },
{ -162, 10, -2 },
{ 16546, 10, -4 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 },
{ -8329, 10, -4 },
{ 8329, 10, -4 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 2, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
4,
5,
5,
6,
6,
7,
7,
9,
10,
11,
13,
14,
15,
17,
20
},
aid2 {
5,
8,
13,
11,
15,
9,
14,
8,
12,
10,
17,
12,
20,
18,
21,
18,
21
}
}
}
}
}
},
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 { 386, 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 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 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 3
},
{
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 '00000371E07A20004000000000000000000000000000000000003060
C0000000000000C15400001E04000000000C0C81980432C6C30004008402244240008208002122
080888000E6C880C2622C4B19B8C302864C01148E80790C0B00EA0000140001000004000028000
200000000000000000'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 "O-(2-naphthyl) N-methyl-N-(m-tolyl)carbamothioate"
},
{
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-methyl-N-(3-methylphenyl)carbamothioic acid
O-(2-naphthalenyl) ester"
},
{
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 "O-naphthalen-2-yl
N-methyl-N-(3-methylphenyl)carbamothioate"
},
{
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 "O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate"
},
{
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 "O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate"
},
{
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 "N-methyl-N-(m-tolyl)thiocarbamic acid O-(2-naphthyl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-1
1-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FUSNMLFNXJSCDI-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 { 55, 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 "307.10308534"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H17NOS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.4"
},
{
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)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2"
},
{
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)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2"
},
{
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 { 446, 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 "307.10308534"
}
},
count {
heavy-atom 22,
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
}
}
}