PC-Compounds ::= {
{
id {
id cid 40728828
},
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
},
element {
s,
f,
o,
o,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
10,
10,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
10,
19,
25,
9,
11,
7,
9,
12,
11,
13,
35,
11,
26,
27,
9,
10,
28,
29,
30,
31,
32,
33,
34,
14,
15,
17,
36,
18,
37,
17,
18,
20,
38,
39,
21,
22,
40,
41,
42,
23,
43,
24,
44,
25,
45,
25,
46
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 23291, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 }
},
y {
{ 25, 10, -1 },
{ 65, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 35, 10, -1 },
{ -65, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ -15369, 10, -4 },
{ -131, 10, -2 },
{ -4631, 10, -4 },
{ -219, 10, -2 },
{ -369, 10, -2 },
{ -369, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ -65, 10, -1 },
{ -712, 10, -2 },
{ -65, 10, -1 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ 531, 10, -2 },
{ 531, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
15,
16,
16,
19,
19,
21,
22,
23,
24
},
aid2 {
14,
15,
17,
18,
17,
18,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 433, 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 4
},
{
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 1
},
{
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 7
},
{
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 '00000371E07B31004000000000000000000000000000000000003060
00000000000000014000001F04100000000C08C5D80CB2C183C00008880225525000820000210A
10088819886488086022E091B1942008609600E8C8071080000E08000000000000001000000000
000000000000000000'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 "3-(4-fluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)
-2-oxo-ethyl]propanamide"
},
{
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 "3-[(4-fluorophenyl)thio]-N-methyl-N-[2-(4-methylanilino)-2
-oxoethyl]propanamide"
},
{
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 "3-(4-fluorophenyl)sulfanyl-N-methyl-N-[2-(4-
methylanilino)-2-oxoethyl]propanamide"
},
{
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 "3-(4-fluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)
-2-oxoethyl]propanamide"
},
{
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 "3-(4-fluorophenyl)sulfanyl-N-methyl-N-[2-[(4-methylphenyl)
amino]-2-oxidanylidene-ethyl]propanamide"
},
{
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 "3-[(4-fluorophenyl)thio]-N-[2-keto-2-(p-toluidino)ethyl]-N
-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H21FN2O2S/c1-14-3-7-16(8-4-14)21-18(23)13-22(2
)19(24)11-12-25-17-9-5-15(20)6-10-17/h3-10H,11-13H2,1-2H3,(H,21,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YNWNBHIGOHNJOF-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 { 32, 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 "360.13077725"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21FN2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.4"
},
{
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=C(C=C1)NC(=O)CN(C)C(=O)CCSC2=CC=C(C=C2)F"
},
{
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=C(C=C1)NC(=O)CN(C)C(=O)CCSC2=CC=C(C=C2)F"
},
{
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 { 747, 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 "360.13077725"
}
},
count {
heavy-atom 25,
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
}
}
}