PC-Compounds ::= {
{
id {
id cid 60580161
},
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,
49,
50,
51,
52
},
element {
br,
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
27,
27,
27
},
aid2 {
26,
5,
6,
7,
16,
25,
26,
12,
9,
32,
12,
15,
17,
10,
12,
28,
11,
29,
30,
13,
14,
31,
33,
34,
35,
36,
37,
38,
18,
39,
40,
19,
20,
41,
42,
43,
24,
25,
21,
44,
22,
45,
23,
46,
23,
47,
27,
26,
48,
49,
50,
51,
52
},
order {
single,
double,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 10,
bottom 12,
below 28,
parity any,
type tetrahedral
}
},
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,
49,
50,
51,
52
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54432, 10, -4 },
{ 34945, 10, -4 },
{ 71753, 10, -4 },
{ 64432, 10, -4 },
{ 44432, 10, -4 },
{ 54432, 10, -4 },
{ 54432, 10, -4 },
{ 63092, 10, -4 },
{ 71753, 10, -4 },
{ 80413, 10, -4 },
{ 63092, 10, -4 },
{ 89073, 10, -4 },
{ 80413, 10, -4 },
{ 54432, 10, -4 },
{ 54432, 10, -4 },
{ 45772, 10, -4 },
{ 45772, 10, -4 },
{ 45772, 10, -4 },
{ 63092, 10, -4 },
{ 45772, 10, -4 },
{ 63092, 10, -4 },
{ 54432, 10, -4 },
{ 36636, 10, -4 },
{ 44727, 10, -4 },
{ 29945, 10, -4 },
{ 54432, 10, -4 },
{ 63092, 10, -4 },
{ 67768, 10, -4 },
{ 75738, 10, -4 },
{ 85782, 10, -4 },
{ 49063, 10, -4 },
{ 85973, 10, -4 },
{ 94443, 10, -4 },
{ 92173, 10, -4 },
{ 86613, 10, -4 },
{ 80413, 10, -4 },
{ 74213, 10, -4 },
{ 60538, 10, -4 },
{ 56553, 10, -4 },
{ 42672, 10, -4 },
{ 40403, 10, -4 },
{ 48872, 10, -4 },
{ 40403, 10, -4 },
{ 68462, 10, -4 },
{ 40403, 10, -4 },
{ 68462, 10, -4 },
{ 35348, 10, -4 },
{ 49334, 10, -4 },
{ 48232, 10, -4 },
{ 54432, 10, -4 },
{ 60632, 10, -4 }
},
y {
{ 38807, 10, -4 },
{ -8512, 10, -4 },
{ 48512, 10, -4 },
{ 21488, 10, -4 },
{ -8512, 10, -4 },
{ -8512, 10, -4 },
{ 1488, 10, -4 },
{ 21488, 10, -4 },
{ 6488, 10, -4 },
{ 1488, 10, -4 },
{ 6488, 10, -4 },
{ 16488, 10, -4 },
{ 1488, 10, -4 },
{ 16488, 10, -4 },
{ 31488, 10, -4 },
{ -18512, 10, -4 },
{ 16488, 10, -4 },
{ 36488, 10, -4 },
{ -23512, 10, -4 },
{ -23512, 10, -4 },
{ -33512, 10, -4 },
{ -33512, 10, -4 },
{ -38512, 10, -4 },
{ 3242, 10, -3 },
{ 46433, 10, -4 },
{ 39852, 10, -4 },
{ -48512, 10, -4 },
{ 288, 10, -4 },
{ -3262, 10, -4 },
{ -3262, 10, -4 },
{ 9588, 10, -4 },
{ 4588, 10, -4 },
{ -3882, 10, -4 },
{ -1612, 10, -4 },
{ 6857, 10, -4 },
{ 16488, 10, -4 },
{ 22688, 10, -4 },
{ 16488, 10, -4 },
{ 30411, 10, -4 },
{ 37314, 10, -4 },
{ 21857, 10, -4 },
{ 13388, 10, -4 },
{ 11118, 10, -4 },
{ -20412, 10, -4 },
{ -20412, 10, -4 },
{ -36612, 10, -4 },
{ -36612, 10, -4 },
{ 26356, 10, -4 },
{ 50582, 10, -4 },
{ -48512, 10, -4 },
{ -54712, 10, -4 },
{ -48512, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
9,
16,
16,
18,
18,
19,
20,
21,
22,
24
},
aid2 {
25,
26,
10,
19,
20,
24,
25,
21,
22,
23,
23,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 586, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371E07B30006010000000000000000000000001200000003000
0000000000000001C000001E04504000012D28C5D804B2018340000A8C0221521070C300902008
144888998804A8086032A09111942008609600A88A171880000E10000000000000002000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(5-bromo-3-thienyl)methyl]-N,4-dimethyl-2-(p-tolylsulfo
nylamino)pentanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(5-bromo-3-thiophenyl)methyl]-N,4-dimethyl-2-[(4-methyl
phenyl)sulfonylamino]pentanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(5-bromothiophen-3-yl)methyl]-N,4-dimethy
l-2-[(4-methylphenyl)sulfonylamino]pentanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(5-bromothiophen-3-yl)methyl]-N,4-dimethyl-2-[(4-methyl
phenyl)sulfonylamino]pentanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(5-bromanylthiophen-3-yl)methyl]-N,4-dimethyl-2-[(4-met
hylphenyl)sulfonylamino]pentanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(5-bromo-3-thienyl)methyl]-N,4-dimethyl-2-(tosylamino)v
aleramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H25BrN2O3S2/c1-13(2)9-17(19(23)22(4)11-15-10-1
8(20)26-12-15)21-27(24,25)16-7-5-14(3)6-8-16/h5-8,10,12-13,17,21H,9,11H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HHNADPYDLNHNER-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "472.04900"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H25BrN2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "473.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)N(C)CC2=CSC(=C2)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)N(C)CC2=CSC(=C2)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.04900"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}