PC-Compounds ::= {
{
id {
id cid 61116909
},
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
},
element {
s,
f,
o,
n,
n,
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,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
16,
21,
17,
8,
6,
8,
10,
18,
34,
35,
7,
22,
23,
11,
12,
9,
13,
17,
24,
25,
26,
14,
27,
15,
28,
18,
29,
16,
30,
16,
31,
19,
20,
20,
32,
33,
36,
37,
38
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 6001, 10, -3 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 }
},
y {
{ 306, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -344, 10, -2 },
{ 106, 10, -2 },
{ 156, 10, -2 },
{ -44, 10, -2 },
{ -144, 10, -2 },
{ -44, 10, -2 },
{ 256, 10, -2 },
{ 106, 10, -2 },
{ -194, 10, -2 },
{ 306, 10, -2 },
{ 156, 10, -2 },
{ 256, 10, -2 },
{ -194, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ -344, 10, -2 },
{ 406, 10, -2 },
{ 16426, 10, -4 },
{ 9523, 10, -4 },
{ -9769, 10, -4 },
{ -75, 10, -2 },
{ 969, 10, -4 },
{ 287, 10, -2 },
{ 44, 10, -2 },
{ -163, 10, -2 },
{ 368, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ -313, 10, -2 },
{ 406, 10, -2 },
{ 468, 10, -2 },
{ 406, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
11,
12,
13,
14,
15,
17,
18,
19
},
aid2 {
11,
12,
13,
17,
14,
15,
18,
16,
16,
19,
20,
20
}
}
}
}
}
},
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 { 347, 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 4
},
{
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 '00000371E07B21004000000000000000000000000000000000003060
00000000000000014000001F04100000000C08C1D80CB2C183400008880225525000820000240A
100888190864C8082032A0959184210860960088C9871C88008E10000040000000002000008000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-amino-2-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methy
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 "5-amino-2-fluoro-N-methyl-N-[[4-(methylthio)phenyl]methyl]
benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-amino-2-fluoro-N-methyl-N-[(4-methylsulfan
ylphenyl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-amino-2-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methy
l]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-azanyl-2-fluoranyl-N-methyl-N-[(4-methylsulfanylphenyl)m
ethyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-amino-2-fluoro-N-methyl-N-[4-(methylthio)benzyl]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/C16H17FN2OS/c1-19(10-11-3-6-13(21-2)7-4-11)16(20)
14-9-12(18)5-8-15(14)17/h3-9H,10,18H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ONJJRZMWIFZVMW-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 { 28, 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 "304.10456251"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H17FN2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=C(C=C1)SC)C(=O)C2=C(C=CC(=C2)N)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=C(C=C1)SC)C(=O)C2=C(C=CC(=C2)N)F"
},
{
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 { 716, 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 "304.10456251"
}
},
count {
heavy-atom 21,
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
}
}
}