PC-Compounds ::= {
{
id {
id cid 67357362
},
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
},
element {
cl,
n,
n,
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,
2,
2,
2,
3,
4,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17
},
aid2 {
18,
5,
7,
8,
13,
5,
6,
9,
19,
20,
21,
7,
13,
22,
23,
24,
10,
11,
12,
14,
15,
25,
26,
27,
28,
29,
30,
31,
32,
33,
16,
34,
17,
35,
18,
36,
18,
37
},
order {
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 9,
bottom 6,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 13,
bottom 7,
below 22,
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
},
conformers {
{
x {
{ 38968, 10, -4 },
{ 33968, 10, -4 },
{ 66079, 10, -4 },
{ 38968, 10, -4 },
{ 30878, 10, -4 },
{ 47058, 10, -4 },
{ 43968, 10, -4 },
{ 2809, 10, -3 },
{ 38968, 10, -4 },
{ 22212, 10, -4 },
{ 3618, 10, -3 },
{ 2, 10, 0 },
{ 56569, 10, -4 },
{ 47628, 10, -4 },
{ 30308, 10, -4 },
{ 47628, 10, -4 },
{ 30308, 10, -4 },
{ 38968, 10, -4 },
{ 44492, 10, -4 },
{ 25214, 10, -4 },
{ 27778, 10, -4 },
{ 48028, 10, -4 },
{ 50033, 10, -4 },
{ 4332, 10, -3 },
{ 27228, 10, -4 },
{ 18568, 10, -4 },
{ 17196, 10, -4 },
{ 39825, 10, -4 },
{ 41196, 10, -4 },
{ 32536, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 },
{ 23644, 10, -4 },
{ 52998, 10, -4 },
{ 24938, 10, -4 },
{ 52998, 10, -4 },
{ 24938, 10, -4 }
},
y {
{ -35784, 10, -4 },
{ 19604, 10, -4 },
{ 3913, 10, -4 },
{ 4216, 10, -4 },
{ 10094, 10, -4 },
{ 10094, 10, -4 },
{ 19604, 10, -4 },
{ 27694, 10, -4 },
{ -5784, 10, -4 },
{ 35784, 10, -4 },
{ 33572, 10, -4 },
{ 21816, 10, -4 },
{ 7003, 10, -4 },
{ -10784, 10, -4 },
{ -10784, 10, -4 },
{ -20784, 10, -4 },
{ -20784, 10, -4 },
{ -25784, 10, -4 },
{ 1401, 10, -4 },
{ 12615, 10, -4 },
{ 4724, 10, -4 },
{ 397, 10, -3 },
{ 20893, 10, -4 },
{ 2577, 10, -3 },
{ 39429, 10, -4 },
{ 408, 10, -2 },
{ 3214, 10, -3 },
{ 28556, 10, -4 },
{ 37216, 10, -4 },
{ 38588, 10, -4 },
{ 26832, 10, -4 },
{ 18172, 10, -4 },
{ 168, 10, -2 },
{ -7684, 10, -4 },
{ -7684, 10, -4 },
{ -23884, 10, -4 },
{ -23884, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
6,
9,
9,
14,
15,
16,
17
},
aid2 {
9,
13,
14,
15,
16,
17,
18,
18
}
}
}
}
}
},
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 { 33, 10, 1 }
},
{
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 2
},
{
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 0
},
{
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 2
},
{
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 '00000371E07300000400000000000000000000000001600000003000
00000000000000010000001C02000000000D8AC118243200830000009006204200000200002005
0008880008028808A02281931184200020800088880F1080C00E84000000000000000800000000
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 "(3R,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbo
nitrile"
},
{
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 "(3R,4R)-1-tert-butyl-4-(4-chlorophenyl)-3-pyrrolidinecarbo
nitrile"
},
{
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 "(3R,4R)-1-tert-butyl-4-(4-chloropheny
l)pyrrolidine-3-carbonitrile"
},
{
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 "(3R,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbo
nitrile"
},
{
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 "(3R,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbo
nitrile"
},
{
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,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbo
nitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H19ClN2/c1-15(2,3)18-9-12(8-17)14(10-18)11-4-6
-13(16)7-5-11/h4-7,12,14H,9-10H2,1-3H3/t12-,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IJSAEFJWKUQZIC-JSGCOSHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "262.1236763"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H19ClN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "262.78"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)N1CC(C(C1)C2=CC=C(C=C2)Cl)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)N1C[C@@H]([C@@H](C1)C2=CC=C(C=C2)Cl)C#N"
},
{
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 { 27, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "262.1236763"
}
},
count {
heavy-atom 18,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}