PC-Compounds ::= {
{
id {
id cid 24793037
},
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
},
element {
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,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
15,
13,
14,
16,
5,
8,
17,
15,
17,
45,
21,
18,
23,
47,
9,
10,
15,
29,
11,
12,
30,
10,
31,
32,
33,
34,
13,
35,
36,
14,
37,
38,
39,
40,
41,
42,
18,
43,
44,
19,
20,
21,
46,
22,
24,
48,
23,
25,
26,
49,
50,
51,
27,
52,
28,
53,
28,
54,
55
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 72371, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 6877, 10, -3 },
{ 92564, 10, -4 },
{ 46783, 10, -4 },
{ 55898, 10, -4 },
{ 77619, 10, -4 },
{ 46388, 10, -4 },
{ 48467, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 6568, 10, -3 },
{ 62619, 10, -4 },
{ 78551, 10, -4 },
{ 52619, 10, -4 },
{ 85983, 10, -4 },
{ 46783, 10, -4 },
{ 94643, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 58713, 10, -4 },
{ 74519, 10, -4 },
{ 47251, 10, -4 },
{ 40192, 10, -4 },
{ 42718, 10, -4 },
{ 51752, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 64621, 10, -4 },
{ 85335, 10, -4 },
{ 48709, 10, -4 },
{ 100307, 10, -4 },
{ 55783, 10, -4 },
{ 51815, 10, -4 },
{ 43996, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -39506, 10, -4 },
{ 14632, 10, -4 },
{ -11349, 10, -4 },
{ -22564, 10, -4 },
{ -12394, 10, -4 },
{ 15245, 10, -4 },
{ -34153, 10, -4 },
{ -2689, 10, -4 },
{ -31063, 10, -4 },
{ -40845, 10, -4 },
{ -2689, 10, -4 },
{ 5972, 10, -4 },
{ 5972, 10, -4 },
{ 14632, 10, -4 },
{ -32074, 10, -4 },
{ 23292, 10, -4 },
{ -20484, 10, -4 },
{ 23292, 10, -4 },
{ -27176, 10, -4 },
{ 31339, 10, -4 },
{ -22176, 10, -4 },
{ 28292, 10, -4 },
{ 18292, 10, -4 },
{ 40845, 10, -4 },
{ 33292, 10, -4 },
{ 13292, 10, -4 },
{ 28292, 10, -4 },
{ 18292, 10, -4 },
{ -39678, 10, -4 },
{ -8058, 10, -4 },
{ -24923, 10, -4 },
{ -31279, 10, -4 },
{ -43167, 10, -4 },
{ -46102, 10, -4 },
{ -4809, 10, -4 },
{ -8795, 10, -4 },
{ 1986, 10, -4 },
{ 9957, 10, -4 },
{ 9957, 10, -4 },
{ 1986, 10, -4 },
{ 16752, 10, -4 },
{ 20738, 10, -4 },
{ 25412, 10, -4 },
{ 29398, 10, -4 },
{ -17956, 10, -4 },
{ -33342, 10, -4 },
{ 9351, 10, -4 },
{ -24698, 10, -4 },
{ 38918, 10, -4 },
{ 46738, 10, -4 },
{ 42771, 10, -4 },
{ 39492, 10, -4 },
{ 7092, 10, -4 },
{ 31392, 10, -4 },
{ 15192, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
6,
6,
17,
18,
19,
20,
22,
22,
23,
25,
26,
27
},
aid2 {
5,
17,
21,
18,
23,
19,
20,
21,
22,
23,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 559, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371E07BA000000000000000000000001800000162C000003C40
0000000000005801FC00001E00180000000D28C19E043FF0F3C99000AA03377774009284232182
201DD9213864988860F2C0D9D194A408789D02C8C8071080C00E80000000000200000000000000
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-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidyl]pyraz
ol-3-yl]cyclopropanecarboxamide"
},
{
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-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl]-3-
pyrazolyl]cyclopropanecarboxamide"
},
{
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-[(3-methyl-1H-indol-2-yl)methyl]pipe
ridin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide"
},
{
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-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyr
azol-3-yl]cyclopropanecarboxamide"
},
{
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-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyr
azol-3-yl]cyclopropanecarboxamide"
},
{
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-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidyl]pyraz
ol-3-yl]cyclopropanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H27N5O/c1-15-18-4-2-3-5-19(18)24-20(15)14-26-1
2-9-17(10-13-26)27-21(8-11-23-27)25-22(28)16-6-7-16/h2-5,8,11,16-17,24H,6-7,9-
10,12-14H2,1H3,(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 "GMMZBXFKXKCYJA-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 { 27, 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 "377.22156050"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H27N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "377.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(NC2=CC=CC=C12)CN3CCC(CC3)N4C(=CC=N4)NC(=O)C5CC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(NC2=CC=CC=C12)CN3CCC(CC3)N4C(=CC=N4)NC(=O)C5CC5"
},
{
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 { 66, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "377.22156050"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}