PC-Compounds ::= {
{
id {
id cid 27901
},
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
},
element {
s,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20
},
aid2 {
12,
20,
7,
8,
11,
4,
9,
10,
5,
6,
21,
7,
22,
23,
8,
24,
25,
26,
27,
28,
29,
12,
30,
31,
13,
14,
32,
33,
34,
15,
16,
35,
17,
36,
19,
37,
18,
38,
18,
39,
40,
20,
41,
42
},
order {
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,
single,
double,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3675, 10, -3 },
{ 3675, 10, -3 },
{ 3675, 10, -3 },
{ 45411, 10, -4 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 2809, 10, -3 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 54071, 10, -4 },
{ 45411, 10, -4 },
{ 3618, 10, -3 },
{ 62731, 10, -4 },
{ 54071, 10, -4 },
{ 62731, 10, -4 },
{ 3309, 10, -3 },
{ 2309, 10, -3 },
{ 4212, 10, -3 },
{ 51516, 10, -4 },
{ 47531, 10, -4 },
{ 2597, 10, -3 },
{ 21984, 10, -4 },
{ 47531, 10, -4 },
{ 51516, 10, -4 },
{ 21984, 10, -4 },
{ 2597, 10, -3 },
{ 21984, 10, -4 },
{ 2597, 10, -3 },
{ 3055, 10, -3 },
{ 3675, 10, -3 },
{ 4295, 10, -3 },
{ 54071, 10, -4 },
{ 40041, 10, -4 },
{ 42077, 10, -4 },
{ 681, 10, -2 },
{ 54071, 10, -4 },
{ 681, 10, -2 },
{ 36734, 10, -4 },
{ 19446, 10, -4 }
},
y {
{ 25684, 10, -4 },
{ -25194, 10, -4 },
{ 4806, 10, -4 },
{ -5194, 10, -4 },
{ -10194, 10, -4 },
{ -10194, 10, -4 },
{ -20194, 10, -4 },
{ -20194, 10, -4 },
{ 9806, 10, -4 },
{ 9806, 10, -4 },
{ -35194, 10, -4 },
{ 19806, 10, -4 },
{ 4806, 10, -4 },
{ 19806, 10, -4 },
{ 25684, 10, -4 },
{ 9806, 10, -4 },
{ 24806, 10, -4 },
{ 19806, 10, -4 },
{ 35194, 10, -4 },
{ 35194, 10, -4 },
{ -2094, 10, -4 },
{ -11271, 10, -4 },
{ -4368, 10, -4 },
{ -4368, 10, -4 },
{ -11271, 10, -4 },
{ -2602, 10, -3 },
{ -19118, 10, -4 },
{ -19118, 10, -4 },
{ -2602, 10, -3 },
{ 10882, 10, -4 },
{ 398, 10, -3 },
{ -35194, 10, -4 },
{ -41394, 10, -4 },
{ -35194, 10, -4 },
{ -1394, 10, -4 },
{ 22906, 10, -4 },
{ 23768, 10, -4 },
{ 6706, 10, -4 },
{ 31006, 10, -4 },
{ 22906, 10, -4 },
{ 4021, 10, -3 },
{ 4021, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
10,
10,
12,
13,
14,
15,
16,
17,
19
},
aid2 {
12,
20,
13,
14,
15,
16,
17,
19,
18,
18,
20
}
}
}
}
}
},
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 { 283, 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 3
},
{
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 0
},
{
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 4
},
{
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 '00000371E07B00004000000000000000000000000001200000003C40
0000000000000001C000001C04000000000828C55004B2C183000008840024424000830080210A
10488818086488082022E0D191842008608000E8C8071000000000000000000000000000000000
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 "1-methyl-N-phenyl-N-(2-thienylmethyl)piperidin-4-amine"
},
{
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 "1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)-4-piperidinamine"
},
{
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 "1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)pip
eridin-4-amine"
},
{
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 "1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine"
},
{
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 "1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine"
},
{
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 "(1-methyl-4-piperidyl)-phenyl-(2-thenyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-
20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KLOHYVOVXOUKQI-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 { 38, 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 "286.15036988"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H22N2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "286.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3"
},
{
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 { 347, 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 "286.15036988"
}
},
count {
heavy-atom 20,
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
}
}
}