PC-Compounds ::= {
{
id {
id cid 25126798
},
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
18,
19,
19,
21,
21,
22,
23
},
aid2 {
2,
10,
14,
17,
18,
23,
16,
20,
22,
39,
20,
23,
8,
9,
10,
24,
11,
25,
26,
12,
27,
28,
13,
29,
12,
30,
31,
32,
33,
16,
34,
35,
15,
36,
17,
18,
37,
19,
20,
21,
22,
38,
40,
41
},
order {
single,
single,
single,
double,
single,
double,
triple,
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 7,
bottom 13,
below 29,
parity clockwise,
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 {
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 2, 10, 0 },
{ 61239, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 35471, 10, -4 },
{ 40471, 10, -4 },
{ 25689, 10, -4 },
{ 39538, 10, -4 },
{ 33779, 10, -4 },
{ 24644, 10, -4 },
{ 49483, 10, -4 },
{ 3675, 10, -3 },
{ 2866, 10, -3 },
{ 55361, 10, -4 },
{ 2057, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 2, 10, 0 },
{ 41662, 10, -4 },
{ 45487, 10, -4 },
{ 44619, 10, -4 },
{ 19489, 10, -4 },
{ 25041, 10, -4 },
{ 4206, 10, -3 },
{ 38795, 10, -4 },
{ 30679, 10, -4 },
{ 22728, 10, -4 },
{ 1858, 10, -3 },
{ 47774, 10, -4 },
{ 55056, 10, -4 },
{ 42647, 10, -4 },
{ 14674, 10, -4 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 58819, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 8006, 10, -4 },
{ 8006, 10, -4 },
{ -22383, 10, -4 },
{ 31231, 10, -4 },
{ -3543, 10, -3 },
{ -37383, 10, -4 },
{ 25231, 10, -4 },
{ 33892, 10, -4 },
{ 27311, 10, -4 },
{ 16096, 10, -4 },
{ 41323, 10, -4 },
{ 37256, 10, -4 },
{ 15051, 10, -4 },
{ -1505, 10, -4 },
{ -7383, 10, -4 },
{ 23141, 10, -4 },
{ -1505, 10, -4 },
{ -17383, 10, -4 },
{ -22383, 10, -4 },
{ -32383, 10, -4 },
{ -19335, 10, -4 },
{ -27383, 10, -4 },
{ -32383, 10, -4 },
{ 24907, 10, -4 },
{ 30247, 10, -4 },
{ 38499, 10, -4 },
{ 27311, 10, -4 },
{ 21144, 10, -4 },
{ 10432, 10, -4 },
{ 44967, 10, -4 },
{ 46692, 10, -4 },
{ 43152, 10, -4 },
{ 35967, 10, -4 },
{ 9091, 10, -4 },
{ 12333, 10, -4 },
{ -3421, 10, -4 },
{ -3421, 10, -4 },
{ -13442, 10, -4 },
{ -41323, 10, -4 },
{ -27383, 10, -4 },
{ -35483, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
3,
3,
5,
5,
6,
6,
10,
14,
15,
18,
19,
19,
21
},
aid2 {
2,
14,
17,
18,
23,
20,
22,
20,
23,
13,
15,
17,
19,
20,
21,
22
}
}
}
}
}
},
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 { 453, 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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B80000000000000000000000000000001E2C400002C00
0000000000005801FE00001C00180000000D28C11F043DB0DEC99000B20736676400928429B182
A019D9A038649888A8E2C0D9D184A408689802C8C82F1080800E00000000000000000000000000
000000000000000000'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 "(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)p
yrazol-1-yl]propanenitrile"
},
{
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 "(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-
1-pyrazolyl]propanenitrile"
},
{
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 "(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]py
rimidin-4-yl)pyrazol-1-yl]propanenitrile"
},
{
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 "(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)p
yrazol-1-yl]propanenitrile"
},
{
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 "(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)p
yrazol-1-yl]propanenitrile"
},
{
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 "(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)p
yrazol-1-yl]propionitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-2
3)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HFNKQEVNSGCOJV-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 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 "306.15929460"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H18N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "306.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3"
},
{
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 { 832, 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 "306.15929460"
}
},
count {
heavy-atom 23,
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
}
}
}