PC-Compounds ::= {
{
id {
id cid 60218367
},
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
},
element {
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
37
},
aid2 {
21,
29,
8,
9,
12,
10,
11,
13,
15,
25,
29,
16,
21,
54,
36,
37,
10,
38,
39,
11,
40,
41,
42,
43,
44,
45,
14,
46,
47,
16,
18,
20,
48,
49,
17,
19,
50,
23,
21,
51,
52,
24,
53,
22,
27,
31,
32,
26,
30,
28,
55,
28,
56,
26,
57,
58,
33,
59,
60,
35,
34,
61,
36,
62,
37,
63,
34,
64,
65,
66,
67,
68,
69,
70
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 5,
top 17,
bottom 19,
below 50,
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,
67,
68,
69,
70
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 37041, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 37041, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 6001, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 2866, 10, -3 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 37113, 10, -4 },
{ 14631, 10, -4 },
{ 37113, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 22623, 10, -4 },
{ 22623, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 }
},
y {
{ 24827, 10, -4 },
{ 24827, 10, -4 },
{ -20173, 10, -4 },
{ -10173, 10, -4 },
{ 39827, 10, -4 },
{ 9827, 10, -4 },
{ -50173, 10, -4 },
{ -10173, 10, -4 },
{ -25173, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -25173, 10, -4 },
{ -5173, 10, -4 },
{ -35173, 10, -4 },
{ 34827, 10, -4 },
{ 4827, 10, -4 },
{ 24827, 10, -4 },
{ -10173, 10, -4 },
{ 39827, 10, -4 },
{ -40173, 10, -4 },
{ 19827, 10, -4 },
{ 49827, 10, -4 },
{ 9827, 10, -4 },
{ -5173, 10, -4 },
{ 49827, 10, -4 },
{ 54827, 10, -4 },
{ 3448, 10, -3 },
{ 4827, 10, -4 },
{ 34827, 10, -4 },
{ 55173, 10, -4 },
{ -35173, 10, -4 },
{ -50173, 10, -4 },
{ 39618, 10, -4 },
{ 50035, 10, -4 },
{ 39827, 10, -4 },
{ -40173, 10, -4 },
{ -55173, 10, -4 },
{ -1125, 10, -3 },
{ -4347, 10, -4 },
{ -29923, 10, -4 },
{ -29923, 10, -4 },
{ -424, 10, -4 },
{ -424, 10, -4 },
{ -19097, 10, -4 },
{ -25999, 10, -4 },
{ -2625, 10, -3 },
{ -19347, 10, -4 },
{ -34097, 10, -4 },
{ -40999, 10, -4 },
{ 31727, 10, -4 },
{ 19001, 10, -4 },
{ 25903, 10, -4 },
{ -16373, 10, -4 },
{ 6727, 10, -4 },
{ 16027, 10, -4 },
{ -8273, 10, -4 },
{ 52927, 10, -4 },
{ 61027, 10, -4 },
{ 2828, 10, -3 },
{ 7927, 10, -4 },
{ 61373, 10, -4 },
{ -28973, 10, -4 },
{ -53273, 10, -4 },
{ 36498, 10, -4 },
{ 53156, 10, -4 },
{ 34457, 10, -4 },
{ 42927, 10, -4 },
{ 45196, 10, -4 },
{ -37073, 10, -4 },
{ -61373, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
13,
15,
16,
18,
19,
19,
20,
20,
22,
23,
24,
27,
30,
31,
32,
33
},
aid2 {
36,
37,
16,
18,
17,
23,
24,
22,
27,
31,
32,
30,
28,
28,
33,
34,
36,
37,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 789, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB0000000000000000000000000000000000000003C78
8102000000000081D000001E00100000000C28C19A043EC093C81000A802357754008280203102
2008D82138749808607AC0D191942008609600C8C8071888808E80000000001000200000000000
200040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-[4-[2-(4-pyridyl)eth
yl]piperazin-1-yl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-[4-(2-pyridin-4-ylet
hyl)-1-piperazinyl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-[4-(2-
pyridin-4-ylethyl)piperazin-1-yl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-[4-(2-pyridin-4-ylet
hyl)piperazin-1-yl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-ethanoyl-1H-isoquinolin-1-yl)-N-[2-[4-(2-pyridin-4-yl
ethyl)piperazin-1-yl]phenyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-[4-[2-(4-pyridyl)eth
yl]piperazino]phenyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H33N5O2/c1-23(36)35-17-13-25-6-2-3-7-26(25)29(
35)22-30(37)32-27-8-4-5-9-28(27)34-20-18-33(19-21-34)16-12-24-10-14-31-15-11-2
4/h2-11,13-15,17,29H,12,16,18-22H2,1H3,(H,32,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MHOUDRXVPHFYEA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.26342531"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H33N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N1C=CC2=CC=CC=C2C1CC(=O)NC3=CC=CC=C3N4CCN(CC4)CCC5=C
C=NC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N1C=CC2=CC=CC=C2C1CC(=O)NC3=CC=CC=C3N4CCN(CC4)CCC5=C
C=NC=C5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 688, 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 "495.26342531"
}
},
count {
heavy-atom 37,
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
}
}
}