PC-Compounds ::= {
{
id {
id cid 11179795
},
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,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
cl,
cl,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
18,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
34,
35
},
aid2 {
32,
33,
12,
46,
19,
8,
11,
13,
13,
18,
17,
19,
24,
9,
12,
36,
10,
37,
38,
11,
39,
40,
41,
42,
43,
44,
14,
15,
45,
17,
20,
19,
21,
22,
23,
18,
47,
25,
26,
27,
28,
48,
49,
50,
51,
52,
53,
54,
55,
56,
29,
30,
31,
57,
33,
58,
32,
59,
34,
60,
61,
62,
63,
34,
64,
35,
35,
65,
66
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 36,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 127328, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 115738, 10, -4 },
{ 122429, 10, -4 },
{ 117429, 10, -4 },
{ 107648, 10, -4 },
{ 117817, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 11092, 10, -3 },
{ 127445, 10, -4 },
{ 126578, 10, -4 },
{ 115513, 10, -4 },
{ 123093, 10, -4 },
{ 101448, 10, -4 },
{ 107, 10, -1 },
{ 116954, 10, -4 },
{ 111621, 10, -4 },
{ 103312, 10, -4 },
{ 128617, 10, -4 },
{ 75252, 10, -4 },
{ 44272, 10, -4 },
{ 46541, 10, -4 },
{ 5501, 10, -3 },
{ 6501, 10, -3 },
{ 62741, 10, -4 },
{ 54272, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 75252, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 103312, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 1012, 10, -4 },
{ 31012, 10, -4 },
{ -2049, 10, -4 },
{ -13988, 10, -4 },
{ -18988, 10, -4 },
{ -18988, 10, -4 },
{ 1012, 10, -4 },
{ -14921, 10, -4 },
{ -22352, 10, -4 },
{ -31012, 10, -4 },
{ -28933, 10, -4 },
{ -5139, 10, -4 },
{ -13988, 10, -4 },
{ -3988, 10, -4 },
{ 1012, 10, -4 },
{ 1012, 10, -4 },
{ -3988, 10, -4 },
{ -13988, 10, -4 },
{ -3988, 10, -4 },
{ 11012, 10, -4 },
{ 6012, 10, -4 },
{ -7648, 10, -4 },
{ 9672, 10, -4 },
{ 11012, 10, -4 },
{ 16012, 10, -4 },
{ 16012, 10, -4 },
{ 16012, 10, -4 },
{ 1012, 10, -4 },
{ 26012, 10, -4 },
{ 11012, 10, -4 },
{ 26012, 10, -4 },
{ 6012, 10, -4 },
{ 21012, 10, -4 },
{ 31012, 10, -4 },
{ 16012, 10, -4 },
{ -11019, 10, -4 },
{ -25996, 10, -4 },
{ -17744, 10, -4 },
{ -36909, 10, -4 },
{ -33534, 10, -4 },
{ -28933, 10, -4 },
{ -35099, 10, -4 },
{ 1001, 10, -4 },
{ -4923, 10, -4 },
{ -888, 10, -4 },
{ 4016, 10, -4 },
{ -17088, 10, -4 },
{ -4548, 10, -4 },
{ -13017, 10, -4 },
{ -10748, 10, -4 },
{ 6572, 10, -4 },
{ 15042, 10, -4 },
{ 12772, 10, -4 },
{ 11012, 10, -4 },
{ 17212, 10, -4 },
{ 11012, 10, -4 },
{ 12912, 10, -4 },
{ 19112, 10, -4 },
{ -5188, 10, -4 },
{ 29112, 10, -4 },
{ 5643, 10, -4 },
{ 7912, 10, -4 },
{ 16382, 10, -4 },
{ 29112, 10, -4 },
{ 37212, 10, -4 },
{ 19112, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
13,
14,
15,
17,
20,
20,
21,
21,
25,
26,
27,
28,
29,
31,
32,
33
},
aid2 {
13,
18,
12,
14,
15,
17,
18,
25,
26,
27,
28,
29,
31,
33,
32,
34,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 712, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 6
},
{
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 '00000371E07B30000600000000000000000000000001600000003C60
8000000000000001D000001E02000800000E2AE19A263FF093081200A802377774008280293117
2009D8213876988A7072C19F919460086C8602D8C8279898C28F80000020009000000000004001
200000000000000000'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 "2-(3,5-dichlorophenyl)-N-[6-[2-(hydroxymethyl)pyrrolidin-1
-yl]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propanamide"
},
{
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 "2-(3,5-dichlorophenyl)-N-[6-[2-(hydroxymethyl)-1-pyrrolidi
nyl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide"
},
{
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 "2-(3,5-dichlorophenyl)-N-[6-[2-(hydroxymethyl)pyrro
lidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide"
},
{
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 "2-(3,5-dichlorophenyl)-N-[6-[2-(hydroxymethyl)pyrrolidin-1
-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide"
},
{
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 "2-[3,5-bis(chloranyl)phenyl]-N-[6-[2-(hydroxymethyl)pyrrol
idin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethyl-propanamide"
},
{
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 "2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[6-(2-methylolpyrrol
idino)-4-(o-tolyl)-3-pyridyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H31Cl2N3O2/c1-18-8-5-6-10-23(18)24-15-26(33-11
-7-9-22(33)17-34)31-16-25(24)32(4)27(35)28(2,3)19-12-20(29)14-21(30)13-19/h5-6
,8,10,12-16,22,34H,7,9,11,17H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AFOMAUBOSUBLQS-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 { 63, 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 "511.1793326"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H31Cl2N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.5"
},
{
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=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)Cl)C
l)N4CCCC4CO"
},
{
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=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)Cl)C
l)N4CCCC4CO"
},
{
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 { 567, 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 "511.1793326"
}
},
count {
heavy-atom 35,
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
}
}
}