PC-Compounds ::= {
{
id {
id cid 46904863
},
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
},
element {
o,
o,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
11,
13,
11,
5,
6,
11,
21,
22,
23,
7,
9,
26,
8,
10,
27,
8,
28,
29,
30,
31,
12,
32,
33,
34,
35,
36,
14,
15,
16,
17,
18,
19,
37,
20,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
21,
48,
21,
49,
24,
50,
25,
51,
25,
52,
53
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 9,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 8,
bottom 10,
below 27,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 40134, 10, -4 },
{ 51724, 10, -4 },
{ 34782, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 25, 10, -1 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 44487, 10, -4 },
{ 20933, 10, -4 },
{ 42213, 10, -4 },
{ 44487, 10, -4 },
{ 47565, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 54997, 10, -4 },
{ 40874, 10, -4 },
{ 54257, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 52577, 10, -4 },
{ 36397, 10, -4 },
{ 49487, 10, -4 },
{ 39487, 10, -4 },
{ 41026, 10, -4 },
{ 28902, 10, -4 },
{ 29791, 10, -4 },
{ 21675, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 46608, 10, -4 },
{ 50593, 10, -4 },
{ 15269, 10, -4 },
{ 18411, 10, -4 },
{ 26597, 10, -4 },
{ 30457, 10, -4 },
{ 58517, 10, -4 },
{ 50848, 10, -4 },
{ 59604, 10, -4 },
{ 59145, 10, -4 },
{ 36266, 10, -4 },
{ 36725, 10, -4 },
{ 45482, 10, -4 },
{ 58864, 10, -4 },
{ 58405, 10, -4 },
{ 49649, 10, -4 },
{ 30457, 10, -4 },
{ 58517, 10, -4 },
{ 58474, 10, -4 },
{ 305, 10, -2 },
{ 53131, 10, -4 },
{ 35843, 10, -4 }
},
y {
{ -36342, 10, -4 },
{ -2347, 10, -3 },
{ -19869, 10, -4 },
{ 35076, 10, -4 },
{ -9924, 10, -4 },
{ -21948, 10, -4 },
{ -5856, 10, -4 },
{ -13288, 10, -4 },
{ -4924, 10, -4 },
{ -31084, 10, -4 },
{ -2656, 10, -3 },
{ 5076, 10, -4 },
{ -43033, 10, -4 },
{ 10076, 10, -4 },
{ 10076, 10, -4 },
{ -49724, 10, -4 },
{ -50465, 10, -4 },
{ -35602, 10, -4 },
{ 20076, 10, -4 },
{ 20076, 10, -4 },
{ 25076, 10, -4 },
{ 40954, 10, -4 },
{ 40954, 10, -4 },
{ 50465, 10, -4 },
{ 50465, 10, -4 },
{ -13301, 10, -4 },
{ -26766, 10, -4 },
{ -487, 10, -4 },
{ -2212, 10, -4 },
{ -868, 10, -3 },
{ -16932, 10, -4 },
{ -1075, 10, -3 },
{ -3847, 10, -4 },
{ -28562, 10, -4 },
{ -36748, 10, -4 },
{ -33605, 10, -4 },
{ 6976, 10, -4 },
{ 6976, 10, -4 },
{ -54332, 10, -4 },
{ -53873, 10, -4 },
{ -45117, 10, -4 },
{ -46316, 10, -4 },
{ -55072, 10, -4 },
{ -54613, 10, -4 },
{ -3975, 10, -3 },
{ -30994, 10, -4 },
{ -31453, 10, -4 },
{ 23176, 10, -4 },
{ 23176, 10, -4 },
{ 39038, 10, -4 },
{ 39038, 10, -4 },
{ 5548, 10, -3 },
{ 5548, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
12,
12,
14,
15,
19,
20,
22,
23,
24
},
aid2 {
22,
23,
9,
10,
14,
15,
19,
20,
21,
21,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 445, 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 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 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 "2021.05.07"
},
value binary '00000371E07B3000000000000000000000000000000162C000003000
0000000000000001C000001E00000000000C6CC19A043EC8930C1400A80234675C008280203102
2008D8203864980820E2C091918C2008608600C8C8071080C00E08000000000000001000000000
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 "tert-butyl
(2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate"
},
{
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 "(2R,5R)-2-methyl-5-[[4-(1-pyrrolyl)phenyl]methyl]-1-pyrrol
idinecarboxylic acid tert-butyl ester"
},
{
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 "tert-butyl
(2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-c
arboxylate"
},
{
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 "tert-butyl
(2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate"
},
{
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 "tert-butyl
(2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate"
},
{
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 "(2R,5R)-2-methyl-5-(4-pyrrol-1-ylbenzyl)pyrrolidine-1-carb
oxylic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H28N2O2/c1-16-7-10-19(23(16)20(24)25-21(2,3)4)
15-17-8-11-18(12-9-17)22-13-5-6-14-22/h5-6,8-9,11-14,16,19H,7,10,15H2,1-4H3/t1
6-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NGIJBSOWMLGWIS-VQIMIIECSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "340.215078140"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H28N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC(N1C(=O)OC(C)(C)C)CC2=CC=C(C=C2)N3C=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CC[C@@H](N1C(=O)OC(C)(C)C)CC2=CC=C(C=C2)N3C=CC=C3"
},
{
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 { 345, 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 "340.215078140"
}
},
count {
heavy-atom 25,
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
}
}
}