PC-Compounds ::= {
{
id {
id cid 179340
},
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,
54,
55,
56,
57,
58,
59,
60,
61
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31
},
aid2 {
7,
42,
12,
5,
6,
9,
10,
12,
14,
7,
32,
33,
8,
34,
35,
8,
36,
37,
38,
10,
39,
40,
11,
41,
15,
16,
13,
17,
18,
43,
44,
45,
46,
19,
47,
20,
48,
22,
24,
23,
25,
21,
49,
21,
50,
51,
26,
52,
27,
53,
28,
54,
29,
55,
30,
56,
31,
57,
30,
58,
31,
59,
60,
61
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 5,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 11,
bottom 9,
below 41,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 23644, 10, -4 },
{ 66737, 10, -4 },
{ 49416, 10, -4 },
{ 75397, 10, -4 },
{ 40281, 10, -4 },
{ 48371, 10, -4 },
{ 3359, 10, -3 },
{ 3859, 10, -3 },
{ 58076, 10, -4 },
{ 66737, 10, -4 },
{ 66737, 10, -4 },
{ 75397, 10, -4 },
{ 84057, 10, -4 },
{ 84057, 10, -4 },
{ 75397, 10, -4 },
{ 58076, 10, -4 },
{ 84057, 10, -4 },
{ 92718, 10, -4 },
{ 75397, 10, -4 },
{ 58076, 10, -4 },
{ 66737, 10, -4 },
{ 75397, 10, -4 },
{ 101378, 10, -4 },
{ 92718, 10, -4 },
{ 92718, 10, -4 },
{ 75397, 10, -4 },
{ 110038, 10, -4 },
{ 92718, 10, -4 },
{ 101378, 10, -4 },
{ 84057, 10, -4 },
{ 110038, 10, -4 },
{ 35265, 10, -4 },
{ 43381, 10, -4 },
{ 54571, 10, -4 },
{ 49019, 10, -4 },
{ 31368, 10, -4 },
{ 40505, 10, -4 },
{ 32926, 10, -4 },
{ 54091, 10, -4 },
{ 62062, 10, -4 },
{ 66737, 10, -4 },
{ 2, 10, 0 },
{ 78688, 10, -4 },
{ 87157, 10, -4 },
{ 89427, 10, -4 },
{ 80957, 10, -4 },
{ 80766, 10, -4 },
{ 52707, 10, -4 },
{ 80766, 10, -4 },
{ 52707, 10, -4 },
{ 66737, 10, -4 },
{ 70028, 10, -4 },
{ 101378, 10, -4 },
{ 98087, 10, -4 },
{ 87348, 10, -4 },
{ 70028, 10, -4 },
{ 115407, 10, -4 },
{ 98087, 10, -4 },
{ 101378, 10, -4 },
{ 84057, 10, -4 },
{ 115407, 10, -4 }
},
y {
{ 12319, 10, -4 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5933, 10, -4 },
{ 19945, 10, -4 },
{ 13364, 10, -4 },
{ 22024, 10, -4 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -4, 10, 0 },
{ 5, 10, -1 },
{ 2288, 10, -4 },
{ 563, 10, -4 },
{ 19945, 10, -4 },
{ 26111, 10, -4 },
{ 7576, 10, -4 },
{ 27921, 10, -4 },
{ 24546, 10, -4 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ 38, 10, -2 },
{ 17335, 10, -4 },
{ -131, 10, -2 },
{ 4631, 10, -4 },
{ 131, 10, -2 },
{ 15369, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 },
{ -219, 10, -2 },
{ -162, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ -381, 10, -2 },
{ -81, 10, -2 },
{ -381, 10, -2 },
{ 162, 10, -2 },
{ -462, 10, -2 },
{ 81, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
10,
11,
11,
15,
16,
17,
17,
18,
18,
19,
20,
22,
23,
24,
25,
26,
27,
28,
29
},
aid2 {
1,
4,
15,
16,
19,
20,
22,
24,
23,
25,
21,
21,
26,
27,
28,
29,
30,
31,
30,
31
}
}
}
}
}
},
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 { 531, 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 3
},
{
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 7
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
C0000000000000015000001E00000800000D3CE198063200830002008802215210008200002000
000888010804880A70328095119460086286009888071888C08E80000000000000000000000000
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 "N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenyl-ethyl]-
N-methyl-2,2-diphenyl-acetamide"
},
{
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 "N-[(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl]-N
-methyl-2,2-diphenylacetamide"
},
{
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 "N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1
-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide"
},
{
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 "N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N
-methyl-2,2-diphenylacetamide"
},
{
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 "N-methyl-N-[(1S)-2-[(3S)-3-oxidanylpyrrolidin-1-yl]-1-phen
yl-ethyl]-2,2-diphenyl-ethanamide"
},
{
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 "N-[(1S)-2-[(3S)-3-hydroxypyrrolidino]-1-phenyl-ethyl]-N-me
thyl-2,2-diphenyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17
-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-
20H2,1H3/t24-,25+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JHLHNYVMZCADTC-LOSJGSFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "414.230728204"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H30N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C(CN1CCC(C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C
4=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 "2021.10.14"
},
value fval { 438, 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 "414.230728204"
}
},
count {
heavy-atom 31,
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
}
}
}