PC-Compounds ::= {
{
id {
id cid 10100
},
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
},
element {
o,
o,
n,
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
}
},
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,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
4,
13,
13,
7,
14,
15,
5,
6,
8,
7,
9,
26,
10,
27,
28,
29,
30,
11,
12,
31,
32,
33,
16,
17,
18,
34,
19,
35,
20,
36,
37,
38,
39,
40,
41,
22,
42,
23,
43,
21,
44,
21,
45,
25,
46,
47,
48,
24,
49,
24,
50,
51,
52,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 8,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 9,
below 26,
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,
54
},
conformers {
{
x {
{ 37057, 10, -4 },
{ 25925, 10, -4 },
{ 38397, 10, -4 },
{ 47057, 10, -4 },
{ 47057, 10, -4 },
{ 57057, 10, -4 },
{ 38397, 10, -4 },
{ 47057, 10, -4 },
{ 55718, 10, -4 },
{ 66454, 10, -4 },
{ 38397, 10, -4 },
{ 55718, 10, -4 },
{ 2766, 10, -3 },
{ 29737, 10, -4 },
{ 47057, 10, -4 },
{ 68191, 10, -4 },
{ 74115, 10, -4 },
{ 38397, 10, -4 },
{ 55718, 10, -4 },
{ 2, 10, 0 },
{ 47057, 10, -4 },
{ 77588, 10, -4 },
{ 83512, 10, -4 },
{ 85248, 10, -4 },
{ 21737, 10, -4 },
{ 52427, 10, -4 },
{ 54602, 10, -4 },
{ 55981, 10, -4 },
{ 32291, 10, -4 },
{ 36276, 10, -4 },
{ 58818, 10, -4 },
{ 61087, 10, -4 },
{ 52618, 10, -4 },
{ 33028, 10, -4 },
{ 61087, 10, -4 },
{ 32837, 10, -4 },
{ 24367, 10, -4 },
{ 26637, 10, -4 },
{ 50157, 10, -4 },
{ 52427, 10, -4 },
{ 43957, 10, -4 },
{ 63441, 10, -4 },
{ 73038, 10, -4 },
{ 33028, 10, -4 },
{ 61087, 10, -4 },
{ 14174, 10, -4 },
{ 169, 10, -2 },
{ 47057, 10, -4 },
{ 78664, 10, -4 },
{ 88261, 10, -4 },
{ 91074, 10, -4 },
{ 27843, 10, -4 },
{ 22814, 10, -4 },
{ 15631, 10, -4 }
},
y {
{ 0, 10, 0 },
{ -13269, 10, -4 },
{ 25, 10, -1 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ 15, 10, -1 },
{ 342, 10, -3 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -3421, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 13268, 10, -4 },
{ -3008, 10, -4 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 3008, 10, -4 },
{ -3, 10, 0 },
{ 16688, 10, -4 },
{ 413, 10, -4 },
{ 10261, 10, -4 },
{ 12856, 10, -4 },
{ 69, 10, -2 },
{ -5693, 10, -4 },
{ 6106, 10, -4 },
{ 16077, 10, -4 },
{ 9174, 10, -4 },
{ 9631, 10, -4 },
{ 181, 10, -2 },
{ 20369, 10, -4 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ 35369, 10, -4 },
{ 331, 10, -2 },
{ 24631, 10, -4 },
{ 24631, 10, -4 },
{ 331, 10, -2 },
{ 35369, 10, -4 },
{ 17254, 10, -4 },
{ -9113, 10, -4 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ 5129, 10, -4 },
{ -2361, 10, -4 },
{ -362, 10, -2 },
{ 22794, 10, -4 },
{ -3573, 10, -4 },
{ 12381, 10, -4 },
{ 1178, 10, -3 },
{ 18962, 10, -4 },
{ 13933, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
8,
8,
10,
10,
11,
12,
16,
17,
18,
19,
22,
23
},
aid2 {
1,
9,
11,
12,
16,
17,
18,
19,
22,
23,
21,
21,
24,
24
}
}
}
}
}
},
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 { 397, 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 0
},
{
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 9
},
{
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 '00000371E07A30000000000000000000000000000000000000003060
00000000000000014000001E00000000000D44C19804320883000400880220D208000200002000
0008880108088808262280B11886300026C00108A80790C0E00E80000000000000000000000000
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 "[(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenyl-prop
yl] propanoate"
},
{
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 "propanoic acid
[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] ester"
},
{
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 "[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diph
enylbutan-2-yl] propanoate"
},
{
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 "[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl
] propanoate"
},
{
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 "[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenyl-butan-2-y
l] propanoate"
},
{
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 "propionic acid
[(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenyl-propyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-1
0-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XLMALTXPSGQGBX-GCJKJVERSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "339.219829168"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H29NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C"
},
{
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 { 295, 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 "339.219829168"
}
},
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 3
}
}
}