PC-Compounds ::= {
{
id {
id cid 56046338
},
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,
f,
f,
o,
o,
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,
h,
h,
h,
h
},
charge {
{
aid 6,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
20,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
12,
17,
25,
25,
25,
19,
9,
9,
15,
19,
24,
20,
11,
13,
14,
26,
12,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
16,
37,
38,
25,
39,
40,
20,
22,
19,
21,
23,
21,
41,
23,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 101603, 10, -4 },
{ 111603, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 }
},
y {
{ 2183, 10, -3 },
{ -3317, 10, -3 },
{ -3683, 10, -3 },
{ -1951, 10, -3 },
{ 683, 10, -3 },
{ 3683, 10, -3 },
{ 3683, 10, -3 },
{ -817, 10, -3 },
{ 3183, 10, -3 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 683, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ 1683, 10, -3 },
{ 683, 10, -3 },
{ 183, 10, -3 },
{ 2183, 10, -3 },
{ 1683, 10, -3 },
{ 683, 10, -3 },
{ 183, 10, -3 },
{ -1317, 10, -3 },
{ -2817, 10, -3 },
{ 2303, 10, -3 },
{ 2658, 10, -3 },
{ 2658, 10, -3 },
{ 12081, 10, -4 },
{ 12081, 10, -4 },
{ 272, 10, -2 },
{ 2493, 10, -3 },
{ 16461, 10, -4 },
{ 683, 10, -3 },
{ 63, 10, -3 },
{ 683, 10, -3 },
{ -14246, 10, -4 },
{ -7344, 10, -4 },
{ -22093, 10, -4 },
{ -28996, 10, -4 },
{ 1993, 10, -3 },
{ 373, 10, -3 },
{ -437, 10, -3 },
{ -7801, 10, -4 },
{ -1627, 10, -3 },
{ -18539, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
20,
22
},
aid2 {
20,
22,
21,
23,
21,
23
}
}
}
}
}
},
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 { 455, 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 7
},
{
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 0
},
{
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 7
},
{
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 '00000371E07B31804000000000000000000000000000000000003000
00000000000000010000001F04040000000D08C5D814B2C183104008890225525300820000240A
1028881D0864CA082032A09591842108608600A8C9871C88008E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-isopentylsulfanyl-N-methyl-3-nitro-N-(3,3,3-trifluoropro
pyl)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 "N-methyl-4-(3-methylbutylthio)-3-nitro-N-(3,3,3-trifluorop
ropyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N
-(3,3,3-trifluoropropyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-(3,3,3-triflu
oropropyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[3,3,3-tris(f
luoranyl)propyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(isoamylthio)-N-methyl-3-nitro-N-(3,3,3-trifluoropropyl)
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/C16H21F3N2O3S/c1-11(2)6-9-25-14-5-4-12(10-13(14)2
1(23)24)15(22)20(3)8-7-16(17,18)19/h4-5,10-11H,6-9H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FZQXPWYHQZUOMV-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 { 49, 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 "378.12249820"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H21F3N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)CCC(F)(F)F)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)CCC(F)(F)F)[N+](=O)[O-]"
},
{
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 { 914, 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 "378.12249820"
}
},
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
}
}
}