PC-Compounds ::= {
{
id {
id cid 60254810
},
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
},
element {
s,
o,
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,
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,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
13,
23,
9,
20,
10,
23,
8,
10,
29,
23,
27,
28,
9,
10,
12,
11,
14,
15,
13,
30,
16,
31,
17,
19,
32,
18,
33,
18,
34,
19,
35,
37,
36,
21,
22,
24,
38,
25,
39,
26,
40,
26,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
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,
48
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 57932, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 }
},
y {
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ 0, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 2, 10, 0 },
{ -45, 10, -1 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ -4, 10, 0 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ -131, 10, -2 },
{ 19, 10, -2 },
{ -269, 10, -2 },
{ 19, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ 262, 10, -2 },
{ 181, 10, -2 },
{ -512, 10, -2 },
{ -188, 10, -2 },
{ -431, 10, -2 },
{ -269, 10, -2 },
{ -512, 10, -2 },
{ -431, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
11,
12,
13,
14,
15,
16,
17,
20,
20,
21,
22,
24,
25
},
aid2 {
9,
12,
11,
14,
15,
13,
16,
17,
19,
18,
18,
19,
21,
22,
24,
25,
26,
26
}
}
}
}
}
},
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 { 522, 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 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 6
},
{
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
C0000000000000015000001E04100000000C0C81D80432C783C00408880225525000820800652A
100888190E6CC80C2636E4B59B86396CE6F611C8E98798C8208E00000000200800000000000040
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "S-[3-[(2-phenoxybenzoyl)amino]phenyl]
N,N-dimethylcarbamothioate"
},
{
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 "N,N-dimethylcarbamothioic acid
S-[3-[[oxo-(2-phenoxyphenyl)methyl]amino]phenyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "S-[3-[(2-phenoxybenzoyl)amino]phenyl]
N,N-dimethylcarbamothioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "S-[3-[(2-phenoxybenzoyl)amino]phenyl]
N,N-dimethylcarbamothioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "S-[3-[(2-phenoxyphenyl)carbonylamino]phenyl]
N,N-dimethylcarbamothioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethylthiocarbamic acid
S-[3-[(2-phenoxybenzoyl)amino]phenyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H20N2O3S/c1-24(2)22(26)28-18-12-8-9-16(15-18)2
3-21(25)19-13-6-7-14-20(19)27-17-10-4-3-5-11-17/h3-15H,1-2H3,(H,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VUTLRVRCFOHHGE-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 { 46, 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 "392.11946368"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H20N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=O)SC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2OC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=O)SC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2OC3=CC=CC=C3"
},
{
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 { 839, 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 "392.11946368"
}
},
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
}
}
}