PC-Compounds ::= {
{
id {
id cid 24791520
},
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,
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,
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,
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
15,
16,
17,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
18,
21,
19,
11,
12,
13,
5,
8,
14,
23,
14,
19,
44,
16,
24,
50,
9,
10,
30,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
16,
39,
40,
20,
17,
18,
19,
41,
22,
21,
42,
43,
45,
46,
23,
47,
48,
49,
25,
51,
52,
25,
26,
27,
28,
53,
29,
54,
29,
55,
56
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 17,
top 18,
bottom 19,
below 41,
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
},
conformers {
{
x {
{ 122309, 10, -4 },
{ 112127, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 78551, 10, -4 },
{ 99255, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 92564, 10, -4 },
{ 115728, 10, -4 },
{ 52619, 10, -4 },
{ 125673, 10, -4 },
{ 113649, 10, -4 },
{ 109037, 10, -4 },
{ 94643, 10, -4 },
{ 129741, 10, -4 },
{ 46783, 10, -4 },
{ 85983, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 74519, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 61542, 10, -4 },
{ 68445, 10, -4 },
{ 109739, 10, -4 },
{ 13157, 10, -3 },
{ 124384, 10, -4 },
{ 97339, 10, -4 },
{ 107752, 10, -4 },
{ 111127, 10, -4 },
{ 100307, 10, -4 },
{ 133385, 10, -4 },
{ 13511, 10, -3 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 85335, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -10143, 10, -4 },
{ 21581, 10, -4 },
{ -9603, 10, -4 },
{ 16377, 10, -4 },
{ 25513, 10, -4 },
{ 9991, 10, -4 },
{ -26311, 10, -4 },
{ 7717, 10, -4 },
{ 7717, 10, -4 },
{ -943, 10, -4 },
{ -943, 10, -4 },
{ -9603, 10, -4 },
{ -18264, 10, -4 },
{ 17423, 10, -4 },
{ 4639, 10, -4 },
{ -18264, 10, -4 },
{ 5684, 10, -4 },
{ -5143, 10, -4 },
{ 1207, 10, -3 },
{ 27204, 10, -4 },
{ -3451, 10, -4 },
{ -10216, 10, -4 },
{ 32204, 10, -4 },
{ -23264, 10, -4 },
{ -13264, 10, -4 },
{ -28264, 10, -4 },
{ -8264, 10, -4 },
{ -23264, 10, -4 },
{ -13264, 10, -4 },
{ 13086, 10, -4 },
{ 13823, 10, -4 },
{ 9838, 10, -4 },
{ -4928, 10, -4 },
{ 3042, 10, -4 },
{ 3042, 10, -4 },
{ -4928, 10, -4 },
{ -15709, 10, -4 },
{ -11724, 10, -4 },
{ -24369, 10, -4 },
{ -20384, 10, -4 },
{ 3034, 10, -4 },
{ 76, 10, -2 },
{ 11749, 10, -4 },
{ 4095, 10, -4 },
{ -3227, 10, -4 },
{ -10807, 10, -4 },
{ 29726, 10, -4 },
{ -8467, 10, -4 },
{ -351, 10, -4 },
{ -32204, 10, -4 },
{ -4323, 10, -4 },
{ 3837, 10, -3 },
{ -34464, 10, -4 },
{ -2064, 10, -4 },
{ -26364, 10, -4 },
{ -10164, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
7,
7,
14,
15,
16,
20,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
5,
14,
23,
16,
24,
20,
19,
22,
23,
25,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 567, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 '00000371E07BB000000000000000000000000000000162C480003C40
0000000000005801FC00001E00180000000D28E19E063DF0F3C99400AA03377774009284232182
201DD9213864988860F6C0D9D196A4087EBD02C8C8073280800E00000000000200000000000000
040000000000000000'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 "N-[2-[1-(1H-indol-2-ylmethyl)-4-piperidyl]pyrazol-3-yl]tet
rahydrofuran-3-carboxamide"
},
{
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 "N-[2-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-3-pyrazolyl]-
3-oxolanecarboxamide"
},
{
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 "N-[2-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]
pyrazol-3-yl]oxolane-3-carboxamide"
},
{
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 "N-[2-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]o
xolane-3-carboxamide"
},
{
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 "N-[2-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]o
xolane-3-carboxamide"
},
{
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 "N-[2-[1-(1H-indol-2-ylmethyl)-4-piperidyl]pyrazol-3-yl]tet
rahydrofuran-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H27N5O2/c28-22(17-8-12-29-15-17)25-21-5-9-23-2
7(21)19-6-10-26(11-7-19)14-18-13-16-3-1-2-4-20(16)24-18/h1-5,9,13,17,19,24H,6-
8,10-12,14-15H2,(H,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NBQFIHPYFFMOEU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 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 "393.21647512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H27N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "393.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCC1N2C(=CC=N2)NC(=O)C3CCOC3)CC4=CC5=CC=CC=C5N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCC1N2C(=CC=N2)NC(=O)C3CCOC3)CC4=CC5=CC=CC=C5N4"
},
{
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 { 752, 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 "393.21647512"
}
},
count {
heavy-atom 29,
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
}
}
}