PC-Compounds ::= {
{
id {
id cid 2725
},
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 {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19
},
aid2 {
17,
6,
12,
13,
8,
18,
5,
7,
8,
20,
6,
21,
22,
23,
24,
9,
10,
11,
14,
25,
15,
26,
16,
27,
28,
29,
30,
31,
32,
33,
17,
34,
17,
35,
19,
36,
19,
37,
38
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 7,
bottom 8,
below 20,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 49272, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 }
},
y {
{ -35, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 112, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ 231, 10, -2 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
7,
7,
8,
9,
10,
11,
14,
15,
16,
18
},
aid2 {
8,
18,
5,
9,
10,
11,
14,
15,
16,
17,
17,
19,
19
}
}
}
}
}
},
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 { 249, 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 2
},
{
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 5
},
{
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 '00000371E07B00000400000000000000000000000000000000003C40
0000000000000001C000001C02000000000D0AC11E243E8093081000A003346744008280203107
2008D8203866980820E2C19391842008608000C8C8071080C00E84000000000000000800000000
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 "3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-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 "3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanam
ine"
},
{
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 "3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-
ylpropan-1-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 "3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-ami
ne"
},
{
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 "3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-yl-propan-1-am
ine"
},
{
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 "[3-(4-chlorophenyl)-3-(2-pyridyl)propyl]-dimethyl-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/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-
6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SOYKEARSMXGVTM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "274.1236763"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H19ClN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "274.79"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2"
},
{
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 { 161, 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 "274.1236763"
}
},
count {
heavy-atom 19,
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
}
}
}