PC-Compounds ::= {
{
id {
id cid 44600308
},
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,
53,
54,
55,
56,
57
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
2,
3,
5,
17,
6,
11,
37,
15,
23,
7,
8,
28,
9,
29,
30,
10,
31,
32,
10,
33,
34,
35,
36,
12,
38,
39,
13,
14,
19,
40,
20,
41,
21,
22,
42,
18,
19,
20,
18,
24,
25,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
26,
54,
27,
55,
27,
56,
57
},
order {
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 96448, 10, -4 },
{ 106449, 10, -4 },
{ 86448, 10, -4 },
{ 44487, 10, -4 },
{ 96448, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 105109, 10, -4 },
{ 79128, 10, -4 },
{ 96448, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 105109, 10, -4 },
{ 113769, 10, -4 },
{ 87788, 10, -4 },
{ 105109, 10, -4 },
{ 87788, 10, -4 },
{ 105109, 10, -4 },
{ 96448, 10, -4 },
{ 41026, 10, -4 },
{ 40982, 10, -4 },
{ 3543, 10, -3 },
{ 21675, 10, -4 },
{ 29791, 10, -4 },
{ 26916, 10, -4 },
{ 19336, 10, -4 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 44487, 10, -4 },
{ 57133, 10, -4 },
{ 49162, 10, -4 },
{ 56438, 10, -4 },
{ 70468, 10, -4 },
{ 105109, 10, -4 },
{ 70468, 10, -4 },
{ 84497, 10, -4 },
{ 111309, 10, -4 },
{ 105109, 10, -4 },
{ 98909, 10, -4 },
{ 110669, 10, -4 },
{ 119138, 10, -4 },
{ 116869, 10, -4 },
{ 90888, 10, -4 },
{ 82419, 10, -4 },
{ 84688, 10, -4 },
{ 110478, 10, -4 },
{ 82419, 10, -4 },
{ 110478, 10, -4 },
{ 96448, 10, -4 }
},
y {
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 17445, 10, -4 },
{ 3433, 10, -4 },
{ 19524, 10, -4 },
{ 10864, 10, -4 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ 10877, 10, -4 },
{ 17445, 10, -4 },
{ 23611, 10, -4 },
{ -212, 10, -4 },
{ -1937, 10, -4 },
{ 25421, 10, -4 },
{ 22046, 10, -4 },
{ 14508, 10, -4 },
{ 6257, 10, -4 },
{ -37, 10, -2 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -106, 10, -2 },
{ 137, 10, -2 },
{ 113, 10, -2 },
{ -187, 10, -2 },
{ 56, 10, -2 },
{ 275, 10, -2 },
{ 337, 10, -2 },
{ 275, 10, -2 },
{ 7131, 10, -4 },
{ 94, 10, -2 },
{ 17869, 10, -4 },
{ 22869, 10, -4 },
{ 206, 10, -2 },
{ 12131, 10, -4 },
{ -94, 10, -2 },
{ -256, 10, -2 },
{ -256, 10, -2 },
{ -337, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
14,
16,
16,
17,
17,
18,
24,
25,
26
},
aid2 {
13,
14,
19,
20,
19,
20,
18,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 543, 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 '00000371E07B30004000000000000000000000000001800000003060
00000000000000014000001C04104000000C28C15804320182C00002800220420070C200102000
000888980804880820228091118420086090008888071080C00EC0000000000400008000000000
080000000000000000'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 "2-[4-[(cyclopentylamino)methyl]phenyl]-N-isopropyl-N-methy
l-benzenesulfonamide"
},
{
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 "2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2
-ylbenzenesulfonamide"
},
{
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 "2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-
N-propan-2-ylbenzenesulfonamide"
},
{
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 "2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2
-ylbenzenesulfonamide"
},
{
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 "2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2
-yl-benzenesulfonamide"
},
{
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 "2-[4-[(cyclopentylamino)methyl]phenyl]-N-isopropyl-N-methy
l-benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30N2O2S/c1-17(2)24(3)27(25,26)22-11-7-6-10-21
(22)19-14-12-18(13-15-19)16-23-20-8-4-5-9-20/h6-7,10-15,17,20,23H,4-5,8-9,16H2
,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JONWOTUZASTVKJ-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 { 41, 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 "386.20279938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H30N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N(C)S(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CNC3CCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N(C)S(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CNC3CCCC3"
},
{
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 { 578, 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 "386.20279938"
}
},
count {
heavy-atom 27,
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
}
}
}