PC-Compounds ::= {
{
id {
id cid 70850437
},
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
},
element {
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
21,
21,
22,
23,
23,
23
},
aid2 {
6,
12,
35,
12,
14,
19,
20,
40,
18,
21,
20,
22,
7,
8,
24,
9,
25,
26,
10,
27,
28,
11,
29,
30,
11,
31,
32,
33,
34,
13,
16,
36,
15,
17,
18,
19,
17,
37,
38,
20,
39,
22,
23,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 81226, 10, -4 },
{ 68335, 10, -4 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 84333, 10, -4 },
{ 94118, 10, -4 },
{ 77654, 10, -4 },
{ 97225, 10, -4 },
{ 80761, 10, -4 },
{ 90546, 10, -4 },
{ 71441, 10, -4 },
{ 64763, 10, -4 },
{ 5855, 10, -3 },
{ 55443, 10, -4 },
{ 54978, 10, -4 },
{ 51871, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 88474, 10, -4 },
{ 94324, 10, -4 },
{ 100256, 10, -4 },
{ 72185, 10, -4 },
{ 73829, 10, -4 },
{ 102694, 10, -4 },
{ 10105, 10, -3 },
{ 80556, 10, -4 },
{ 74623, 10, -4 },
{ 9581, 10, -3 },
{ 88234, 10, -4 },
{ 85367, 10, -4 },
{ 66689, 10, -4 },
{ 50837, 10, -4 },
{ 45804, 10, -4 },
{ 67479, 10, -4 },
{ 57369, 10, -4 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 8304, 10, -4 },
{ -3264, 10, -4 },
{ -30926, 10, -4 },
{ -12879, 10, -4 },
{ -32879, 10, -4 },
{ 17809, 10, -4 },
{ 19871, 10, -4 },
{ 25252, 10, -4 },
{ 29376, 10, -4 },
{ 34757, 10, -4 },
{ 36819, 10, -4 },
{ 6241, 10, -4 },
{ 13684, 10, -4 },
{ -5326, 10, -4 },
{ -14831, 10, -4 },
{ 11622, 10, -4 },
{ 2117, 10, -4 },
{ -17879, 10, -4 },
{ -22879, 10, -4 },
{ -27879, 10, -4 },
{ -17879, 10, -4 },
{ -27879, 10, -4 },
{ -12879, 10, -4 },
{ 13194, 10, -4 },
{ 13674, 10, -4 },
{ 18997, 10, -4 },
{ 28172, 10, -4 },
{ 20373, 10, -4 },
{ 26456, 10, -4 },
{ 34255, 10, -4 },
{ 40954, 10, -4 },
{ 3563, 10, -3 },
{ 40096, 10, -4 },
{ 42572, 10, -4 },
{ 3689, 10, -4 },
{ 19578, 10, -4 },
{ 16237, 10, -4 },
{ 838, 10, -4 },
{ -22879, 10, -4 },
{ -36819, 10, -4 },
{ -30979, 10, -4 },
{ -7509, 10, -4 },
{ -9779, 10, -4 },
{ -18248, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
12,
13,
14,
15,
15,
16,
18,
21
},
aid2 {
12,
14,
19,
20,
18,
21,
20,
22,
13,
16,
17,
18,
19,
17,
20,
22
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 384, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 '00000371E07B80000000000000000000000000000001600000003C58
8000000000005801FE00001C00100000000C28C11F043FF0BEC99000A0033667640082802DB112
A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E00000000000000000000000000
000000000000000000'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-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyr
idin-2-amine"
},
{
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-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-
pyridinamine"
},
{
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-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]py
razin-7-yl)pyridin-2-amine"
},
{
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-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyr
idin-2-amine"
},
{
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-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyr
idin-2-amine"
},
{
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 "cyclohexyl-[6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-p
yridyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H21N5/c1-12-10-19-18-17(21-12)14(11-20-18)15-8
-5-9-16(23-15)22-13-6-3-2-4-7-13/h5,8-11,13H,2-4,6-7H2,1H3,(H,19,20)(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AFEBSJZNNFDJCH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "307.17969569"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN=C2C(=N1)C(=CN2)C3=NC(=CC=C3)NC4CCCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN=C2C(=N1)C(=CN2)C3=NC(=CC=C3)NC4CCCCC4"
},
{
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 { 665, 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 "307.17969569"
}
},
count {
heavy-atom 23,
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
}
}
}