PC-Compounds ::= {
{
id {
id cid 69367654
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
8,
36,
24,
26,
25,
27,
9,
11,
13,
13,
22,
17,
22,
8,
9,
12,
28,
10,
29,
30,
31,
11,
32,
33,
34,
35,
14,
15,
16,
18,
37,
19,
38,
17,
20,
23,
21,
39,
21,
40,
24,
41,
42,
43,
25,
44,
25,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 10,
bottom 7,
below 29,
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
},
conformers {
{
x {
{ 63118, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63465, 10, -4 },
{ 72641, 10, -4 },
{ 6358, 10, -3 },
{ 54632, 10, -4 },
{ 63233, 10, -4 },
{ 54747, 10, -4 },
{ 71951, 10, -4 },
{ 72067, 10, -4 },
{ 45914, 10, -4 },
{ 6358, 10, -3 },
{ 45799, 10, -4 },
{ 37312, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 37081, 10, -4 },
{ 28595, 10, -4 },
{ 45981, 10, -4 },
{ 28479, 10, -4 },
{ 72641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49298, 10, -4 },
{ 68567, 10, -4 },
{ 52694, 10, -4 },
{ 4863, 10, -3 },
{ 74004, 10, -4 },
{ 78069, 10, -4 },
{ 7816, 10, -3 },
{ 74254, 10, -4 },
{ 68451, 10, -4 },
{ 51132, 10, -4 },
{ 37384, 10, -4 },
{ 37009, 10, -4 },
{ 23262, 10, -4 },
{ 45981, 10, -4 },
{ 23074, 10, -4 },
{ 77998, 10, -4 },
{ 45981, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ -32822, 10, -4 },
{ 7522, 10, -4 },
{ 27522, 10, -4 },
{ -2824, 10, -4 },
{ 12313, 10, -4 },
{ 27868, 10, -4 },
{ -17723, 10, -4 },
{ -22823, 10, -4 },
{ -7724, 10, -4 },
{ -17924, 10, -4 },
{ -7924, 10, -4 },
{ -22623, 10, -4 },
{ 7175, 10, -4 },
{ -32622, 10, -4 },
{ -17523, 10, -4 },
{ 12522, 10, -4 },
{ 22522, 10, -4 },
{ -37522, 10, -4 },
{ -22422, 10, -4 },
{ 7522, 10, -4 },
{ -32422, 10, -4 },
{ 2273, 10, -3 },
{ 27522, 10, -4 },
{ 12522, 10, -4 },
{ 22522, 10, -4 },
{ 12522, 10, -4 },
{ 37522, 10, -4 },
{ -14561, 10, -4 },
{ -25985, 10, -4 },
{ -1874, 10, -4 },
{ -873, 10, -3 },
{ -23774, 10, -4 },
{ -16918, 10, -4 },
{ -9071, 10, -4 },
{ -2123, 10, -4 },
{ -35984, 10, -4 },
{ -35784, 10, -4 },
{ -11323, 10, -4 },
{ -43721, 10, -4 },
{ -19261, 10, -4 },
{ 1322, 10, -4 },
{ -3546, 10, -3 },
{ 2585, 10, -3 },
{ 33722, 10, -4 },
{ 17891, 10, -4 },
{ 15622, 10, -4 },
{ 7152, 10, -4 },
{ 37522, 10, -4 },
{ 43722, 10, -4 },
{ 37522, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
8,
12,
12,
13,
14,
15,
16,
16,
17,
18,
19,
20,
23,
24
},
aid2 {
13,
22,
17,
22,
12,
1,
14,
15,
16,
18,
19,
17,
20,
23,
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 { 474, 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 6
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000000000000003C78
81000000000000B1F400001E00000800000D1CE19E0637F6F7081600A003266364008288293122
A009D8203EEC988D3EA2C4F9DB84742A6EC01BCAE827B0D0F30EA0400102000240004080020400
048000000000000000'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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidi
n-4-ol"
},
{
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 "(3S,4S)-1-(6,7-dimethoxy-4-quinazolinyl)-3-phenyl-4-piperi
dinol"
},
{
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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-p
henylpiperidin-4-ol"
},
{
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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin
-4-ol"
},
{
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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidi
n-4-ol"
},
{
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 "(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidi
n-4-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23N3O3/c1-26-19-10-15-17(11-20(19)27-2)22-13-
23-21(15)24-9-8-18(25)16(12-24)14-6-4-3-5-7-14/h3-7,10-11,13,16,18,25H,8-9,12H
2,1-2H3/t16-,18+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MLLWGRKYYZOYGV-AEFFLSMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "365.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(C(C3)C4=CC=CC=C4)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CC[C@@H]([C@H](C3)C4=CC=CC=C4)
O)OC"
},
{
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 { 677, 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 "365.17394160"
}
},
count {
heavy-atom 27,
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
}
}
}