PC-Compounds ::= {
{
id {
id cid 67194428
},
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,
67,
68,
69,
70,
71,
72
},
element {
f,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
14,
15,
15,
16,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
36,
11,
47,
17,
7,
10,
12,
12,
18,
16,
17,
23,
8,
11,
37,
9,
38,
39,
10,
40,
41,
42,
43,
44,
45,
13,
15,
46,
17,
19,
21,
22,
16,
20,
18,
48,
24,
25,
26,
29,
49,
50,
51,
52,
53,
54,
55,
56,
57,
27,
58,
28,
59,
31,
32,
30,
34,
30,
35,
33,
60,
61,
36,
62,
63,
64,
65,
36,
66,
67,
68,
69,
70,
71,
72
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 11,
below 37,
parity clockwise,
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,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 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 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 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 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 75252, 10, -4 },
{ 23291, 10, -4 },
{ 103312, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 75252, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 }
},
y {
{ 36012, 10, -4 },
{ -7049, 10, -4 },
{ -18988, 10, -4 },
{ -23988, 10, -4 },
{ -23988, 10, -4 },
{ -3988, 10, -4 },
{ -1992, 10, -3 },
{ -27352, 10, -4 },
{ -36012, 10, -4 },
{ -33933, 10, -4 },
{ -10139, 10, -4 },
{ -18988, 10, -4 },
{ -8988, 10, -4 },
{ -3988, 10, -4 },
{ -3988, 10, -4 },
{ -8988, 10, -4 },
{ -8988, 10, -4 },
{ -18988, 10, -4 },
{ 1012, 10, -4 },
{ 6012, 10, -4 },
{ -12648, 10, -4 },
{ 4672, 10, -4 },
{ 6012, 10, -4 },
{ -3988, 10, -4 },
{ 11012, 10, -4 },
{ 11012, 10, -4 },
{ 1012, 10, -4 },
{ 16012, 10, -4 },
{ 11012, 10, -4 },
{ 11012, 10, -4 },
{ 21012, 10, -4 },
{ 6012, 10, -4 },
{ 21012, 10, -4 },
{ -3988, 10, -4 },
{ 26012, 10, -4 },
{ 26012, 10, -4 },
{ -16019, 10, -4 },
{ -30996, 10, -4 },
{ -22744, 10, -4 },
{ -41909, 10, -4 },
{ -38534, 10, -4 },
{ -33933, 10, -4 },
{ -40099, 10, -4 },
{ -3999, 10, -4 },
{ -9923, 10, -4 },
{ -5888, 10, -4 },
{ -984, 10, -4 },
{ -22088, 10, -4 },
{ -9548, 10, -4 },
{ -18017, 10, -4 },
{ -15748, 10, -4 },
{ 1572, 10, -4 },
{ 10042, 10, -4 },
{ 7772, 10, -4 },
{ 6012, 10, -4 },
{ 12212, 10, -4 },
{ 6012, 10, -4 },
{ -10188, 10, -4 },
{ 14112, 10, -4 },
{ 7912, 10, -4 },
{ 14112, 10, -4 },
{ 24112, 10, -4 },
{ 643, 10, -4 },
{ 2912, 10, -4 },
{ 11382, 10, -4 },
{ 24112, 10, -4 },
{ 1382, 10, -4 },
{ -7088, 10, -4 },
{ -9357, 10, -4 },
{ 26012, 10, -4 },
{ 32212, 10, -4 },
{ 26012, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
12,
13,
15,
16,
19,
19,
20,
20,
24,
25,
26,
27,
28,
29,
31,
33
},
aid2 {
12,
18,
11,
13,
15,
16,
18,
24,
25,
26,
29,
27,
28,
31,
30,
30,
33,
36,
36
}
}
}
}
}
},
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 { 738, 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 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 '00000371F07B31000000000000000000000000000001600000003C60
8000000000000001D000001F00000800000E28E19A0E3FF093081200A802377774008280293112
2009D8213874988A7072C09D919460086C8602D8C8279898C28F80000200001000000000040000
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-dimethylphenyl)-N-[4-(4-fluoro-2-methyl-phenyl)-6-[
(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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-dimethylphenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(
2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-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-dimethylphenyl)-N-[4-(4-fluoro-2-methylpheny
l)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-di
methylpropanamide"
},
{
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-dimethylphenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(
2S)-2-(hydroxymethyl)pyrrolidin-1-yl]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-dimethylphenyl)-N-[4-(4-fluoranyl-2-methyl-phenyl)-
6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]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-dimethylphenyl)-N-[4-(4-fluoro-2-methyl-phenyl)-6-[
(2S)-2-methylolpyrrolidino]-3-pyridyl]-N,2-dimethyl-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/C30H36FN3O2/c1-19-12-20(2)14-22(13-19)30(4,5)29(3
6)33(6)27-17-32-28(34-11-7-8-24(34)18-35)16-26(27)25-10-9-23(31)15-21(25)3/h9-
10,12-17,24,35H,7-8,11,18H2,1-6H3/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FDLOZDLSEDOTNN-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "489.27915556"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H36FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.6"
},
{
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(=C1)C(C)(C)C(=O)N(C)C2=CN=C(C=C2C3=C(C=C(C=C3)F
)C)N4CCCC4CO)C"
},
{
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(=C1)C(C)(C)C(=O)N(C)C2=CN=C(C=C2C3=C(C=C(C=C3)F
)C)N4CCC[C@H]4CO)C"
},
{
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 "489.27915556"
}
},
count {
heavy-atom 36,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}