PC-Compounds ::= {
{
id {
id cid 72201042
},
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
},
element {
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22
},
aid2 {
8,
9,
10,
6,
12,
32,
12,
16,
5,
16,
17,
22,
7,
8,
23,
9,
24,
25,
26,
27,
28,
29,
11,
30,
31,
13,
14,
15,
18,
33,
19,
34,
17,
35,
21,
36,
20,
37,
20,
38,
39,
22,
40,
41
},
order {
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,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 8,
bottom 7,
below 23,
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
},
conformers {
{
x {
{ 53903, 10, -4 },
{ 7339, 10, -3 },
{ 9071, 10, -3 },
{ 99371, 10, -4 },
{ 108833, 10, -4 },
{ 6473, 10, -3 },
{ 55594, 10, -4 },
{ 63684, 10, -4 },
{ 48903, 10, -4 },
{ 49836, 10, -4 },
{ 3989, 10, -3 },
{ 8205, 10, -3 },
{ 34013, 10, -4 },
{ 35823, 10, -4 },
{ 8205, 10, -3 },
{ 99371, 10, -4 },
{ 9071, 10, -3 },
{ 24067, 10, -4 },
{ 25878, 10, -4 },
{ 2, 10, 0 },
{ 108833, 10, -4 },
{ 114669, 10, -4 },
{ 6993, 10, -3 },
{ 58694, 10, -4 },
{ 50578, 10, -4 },
{ 64333, 10, -4 },
{ 69884, 10, -4 },
{ 44754, 10, -4 },
{ 43887, 10, -4 },
{ 49403, 10, -4 },
{ 55851, 10, -4 },
{ 7339, 10, -3 },
{ 36534, 10, -4 },
{ 39467, 10, -4 },
{ 76681, 10, -4 },
{ 9071, 10, -3 },
{ 20423, 10, -4 },
{ 23356, 10, -4 },
{ 13834, 10, -4 },
{ 110759, 10, -4 },
{ 120869, 10, -4 }
},
y {
{ -1431, 10, -4 },
{ 15593, 10, -4 },
{ 15593, 10, -4 },
{ 593, 10, -4 },
{ -2454, 10, -4 },
{ 10593, 10, -4 },
{ 1466, 10, -3 },
{ 648, 10, -4 },
{ 7229, 10, -4 },
{ -10567, 10, -4 },
{ -11612, 10, -4 },
{ 10593, 10, -4 },
{ -3522, 10, -4 },
{ -20748, 10, -4 },
{ 593, 10, -4 },
{ 10593, 10, -4 },
{ -4407, 10, -4 },
{ -4567, 10, -4 },
{ -21793, 10, -4 },
{ -13703, 10, -4 },
{ 1364, 10, -3 },
{ 5593, 10, -4 },
{ 7216, 10, -4 },
{ 2003, 10, -3 },
{ 18304, 10, -4 },
{ -5518, 10, -4 },
{ 648, 10, -4 },
{ 11836, 10, -4 },
{ 3585, 10, -4 },
{ -16752, 10, -4 },
{ -12067, 10, -4 },
{ 21793, 10, -4 },
{ 2142, 10, -4 },
{ -25764, 10, -4 },
{ -2507, 10, -4 },
{ -10607, 10, -4 },
{ 449, 10, -4 },
{ -27457, 10, -4 },
{ -14351, 10, -4 },
{ 19534, 10, -4 },
{ 5593, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
4,
5,
6,
11,
11,
12,
13,
14,
15,
16,
18,
19,
21
},
aid2 {
12,
16,
5,
16,
17,
22,
2,
13,
14,
15,
18,
19,
17,
21,
20,
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 { 357, 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 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 4
},
{
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 '00000371E07B8000000000000000000000000000000162C000003C40
0000000000005801F000001C00180000000C28C11B043DB09FC81000A2023267640092842B3182
A01DD8A03864988868E2C0D95194A408689802C888271080000E00000000000000000000000000
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-[(3R)-1-benzylpyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-5
-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-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-5-pyrazolo[1,5-a]
pyrimidinamine"
},
{
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-[(3R)-1-benzylpyrrolidin-3-yl]pyrazolo[1,5
-a]pyrimidin-5-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-[(3R)-1-benzylpyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-5
-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-[(3R)-1-(phenylmethyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyr
imidin-5-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 "[(3R)-1-benzylpyrrolidin-3-yl]-pyrazolo[1,5-a]pyrimidin-5-
yl-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/C17H19N5/c1-2-4-14(5-3-1)12-21-10-7-15(13-21)19-1
6-8-11-22-17(20-16)6-9-18-22/h1-6,8-9,11,15H,7,10,12-13H2,(H,19,20)/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZJVYTXWKNDTQNC-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "293.16404563"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H19N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC1NC2=NC3=CC=NN3C=C2)CC4=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]1NC2=NC3=CC=NN3C=C2)CC4=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 { 455, 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 "293.16404563"
}
},
count {
heavy-atom 22,
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
}
}
}