PC-Compounds ::= {
{
id {
id cid 70176481
},
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
},
element {
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,
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,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
11,
6,
8,
9,
5,
11,
39,
23,
28,
6,
7,
30,
31,
32,
8,
33,
34,
35,
36,
10,
37,
38,
12,
40,
41,
13,
15,
16,
14,
42,
43,
17,
18,
19,
44,
20,
45,
22,
23,
24,
46,
21,
47,
21,
48,
49,
25,
50,
26,
25,
51,
52,
27,
53,
29,
54,
29,
55,
56
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 7,
bottom 6,
below 30,
parity counterclockwise,
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
},
conformers {
{
x {
{ 8024, 10, -3 },
{ 52092, 10, -4 },
{ 7158, 10, -3 },
{ 9756, 10, -3 },
{ 62919, 10, -4 },
{ 61874, 10, -4 },
{ 53784, 10, -4 },
{ 47092, 10, -4 },
{ 48025, 10, -4 },
{ 3808, 10, -3 },
{ 8024, 10, -3 },
{ 34013, 10, -4 },
{ 889, 10, -2 },
{ 9756, 10, -3 },
{ 3989, 10, -3 },
{ 24067, 10, -4 },
{ 106221, 10, -4 },
{ 9756, 10, -3 },
{ 35823, 10, -4 },
{ 2, 10, 0 },
{ 25878, 10, -4 },
{ 114881, 10, -4 },
{ 106221, 10, -4 },
{ 106221, 10, -4 },
{ 114881, 10, -4 },
{ 114881, 10, -4 },
{ 114881, 10, -4 },
{ 9756, 10, -3 },
{ 106221, 10, -4 },
{ 62595, 10, -4 },
{ 62522, 10, -4 },
{ 68074, 10, -4 },
{ 56884, 10, -4 },
{ 48768, 10, -4 },
{ 42944, 10, -4 },
{ 42077, 10, -4 },
{ 47593, 10, -4 },
{ 54041, 10, -4 },
{ 7158, 10, -3 },
{ 38512, 10, -4 },
{ 32064, 10, -4 },
{ 92885, 10, -4 },
{ 84915, 10, -4 },
{ 46056, 10, -4 },
{ 20423, 10, -4 },
{ 92191, 10, -4 },
{ 39467, 10, -4 },
{ 13834, 10, -4 },
{ 23356, 10, -4 },
{ 12025, 10, -3 },
{ 106221, 10, -4 },
{ 12025, 10, -3 },
{ 12025, 10, -3 },
{ 12025, 10, -3 },
{ 92191, 10, -4 },
{ 106221, 10, -4 }
},
y {
{ -2694, 10, -4 },
{ -4719, 10, -4 },
{ 12306, 10, -4 },
{ 27306, 10, -4 },
{ 7306, 10, -4 },
{ -264, 10, -3 },
{ 11373, 10, -4 },
{ 3942, 10, -4 },
{ -13854, 10, -4 },
{ -14899, 10, -4 },
{ 7306, 10, -4 },
{ -24035, 10, -4 },
{ 12306, 10, -4 },
{ 7306, 10, -4 },
{ -32125, 10, -4 },
{ -2508, 10, -3 },
{ 12306, 10, -4 },
{ -2694, 10, -4 },
{ -4126, 10, -3 },
{ -34216, 10, -4 },
{ -42306, 10, -4 },
{ 7306, 10, -4 },
{ 22306, 10, -4 },
{ -7694, 10, -4 },
{ -2694, 10, -4 },
{ 27306, 10, -4 },
{ 37306, 10, -4 },
{ 37306, 10, -4 },
{ 42306, 10, -4 },
{ 13497, 10, -4 },
{ -8806, 10, -4 },
{ -264, 10, -3 },
{ 16742, 10, -4 },
{ 15017, 10, -4 },
{ 8549, 10, -4 },
{ 297, 10, -4 },
{ -20039, 10, -4 },
{ -15354, 10, -4 },
{ 18506, 10, -4 },
{ -8714, 10, -4 },
{ -13399, 10, -4 },
{ 17055, 10, -4 },
{ 17055, 10, -4 },
{ -31477, 10, -4 },
{ -20064, 10, -4 },
{ -5794, 10, -4 },
{ -46276, 10, -4 },
{ -34864, 10, -4 },
{ -4797, 10, -3 },
{ 10406, 10, -4 },
{ -13894, 10, -4 },
{ -5794, 10, -4 },
{ 24206, 10, -4 },
{ 40406, 10, -4 },
{ 40406, 10, -4 },
{ 48506, 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 {
4,
4,
5,
12,
12,
14,
14,
15,
16,
17,
18,
19,
20,
22,
23,
24,
26,
27,
28
},
aid2 {
23,
28,
3,
15,
16,
17,
18,
19,
20,
22,
24,
21,
21,
25,
26,
25,
27,
29,
29
}
}
}
}
}
},
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 { 504, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07B20000000000000000000000000000001600000003C60
8000000000000001D000001E00100000000C28C19E043C8093C81000A803357754008280203102
2008D8A13864980860F2C0D591942008609600C8C8071889C09E80000000001000000000000000
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 "N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[2-(2-pyridyl)
phenyl]acetamide"
},
{
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 "N-[(3S)-1-(2-phenylethyl)-3-pyrrolidinyl]-2-[2-(2-pyridiny
l)phenyl]acetamide"
},
{
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 "N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-
(2-pyridin-2-ylphenyl)acetamide"
},
{
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 "N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(2-pyridin-2-y
lphenyl)acetamide"
},
{
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 "N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(2-pyridin-2-y
lphenyl)ethanamide"
},
{
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 "N-[(3S)-1-phenethylpyrrolidin-3-yl]-2-[2-(2-pyridyl)phenyl
]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H27N3O/c29-25(18-21-10-4-5-11-23(21)24-12-6-7-
15-26-24)27-22-14-17-28(19-22)16-13-20-8-2-1-3-9-20/h1-12,15,22H,13-14,16-19H2
,(H,27,29)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VRSHQGYGGWDVOF-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "385.215412493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC1NC(=O)CC2=CC=CC=C2C3=CC=CC=N3)CCC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(C[C@H]1NC(=O)CC2=CC=CC=C2C3=CC=CC=N3)CCC4=CC=CC=C4"
},
{
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 { 452, 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 "385.215412493"
}
},
count {
heavy-atom 29,
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
}
}
}