PC-Compounds ::= {
{
id {
id cid 216416
},
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,
62
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31
},
aid2 {
25,
28,
24,
62,
13,
14,
20,
5,
6,
11,
32,
7,
10,
33,
8,
34,
35,
9,
12,
9,
36,
37,
17,
18,
19,
21,
22,
23,
38,
15,
39,
40,
16,
41,
42,
16,
43,
44,
45,
46,
24,
47,
26,
48,
27,
49,
25,
50,
51,
29,
52,
30,
53,
24,
54,
55,
56,
28,
57,
28,
58,
31,
59,
31,
60,
61
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 11,
bottom 6,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 10,
below 33,
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,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 89942, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 72241, 10, -4 },
{ 73007, 10, -4 },
{ 81097, 10, -4 },
{ 82788, 10, -4 },
{ 87788, 10, -4 },
{ 72241, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 72169, 10, -4 },
{ 66807, 10, -4 },
{ 72359, 10, -4 },
{ 86113, 10, -4 },
{ 77997, 10, -4 },
{ 80872, 10, -4 },
{ 88452, 10, -4 },
{ 92804, 10, -4 },
{ 91937, 10, -4 },
{ 72169, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 86659, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 95323, 10, -4 }
},
y {
{ -14161, 10, -4 },
{ 4608, 10, -3 },
{ -34161, 10, -4 },
{ 30839, 10, -4 },
{ 25839, 10, -4 },
{ 40839, 10, -4 },
{ 30839, 10, -4 },
{ 45839, 10, -4 },
{ 40839, 10, -4 },
{ 15839, 10, -4 },
{ 25839, 10, -4 },
{ 25492, 10, -4 },
{ -44106, 10, -4 },
{ -30094, 10, -4 },
{ -46186, 10, -4 },
{ -37525, 10, -4 },
{ 46186, 10, -4 },
{ 10839, 10, -4 },
{ 10839, 10, -4 },
{ -29161, 10, -4 },
{ 30839, 10, -4 },
{ 15839, 10, -4 },
{ 30631, 10, -4 },
{ 41047, 10, -4 },
{ -19161, 10, -4 },
{ 839, 10, -4 },
{ 839, 10, -4 },
{ -4161, 10, -4 },
{ 25839, 10, -4 },
{ 10839, 10, -4 },
{ 15839, 10, -4 },
{ 24639, 10, -4 },
{ 22739, 10, -4 },
{ 46665, 10, -4 },
{ 39762, 10, -4 },
{ 50588, 10, -4 },
{ 50588, 10, -4 },
{ 19293, 10, -4 },
{ -44106, 10, -4 },
{ -50272, 10, -4 },
{ -2645, 10, -3 },
{ -24724, 10, -4 },
{ -52082, 10, -4 },
{ -48707, 10, -4 },
{ -4117, 10, -3 },
{ -32918, 10, -4 },
{ 52385, 10, -4 },
{ 13939, 10, -4 },
{ 13939, 10, -4 },
{ -28084, 10, -4 },
{ -34987, 10, -4 },
{ 37039, 10, -4 },
{ 12739, 10, -4 },
{ 2751, 10, -3 },
{ -20238, 10, -4 },
{ -13335, 10, -4 },
{ -2261, 10, -4 },
{ -2261, 10, -4 },
{ 28939, 10, -4 },
{ 4639, 10, -4 },
{ 12739, 10, -4 },
{ 43001, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
7,
7,
9,
10,
10,
11,
11,
12,
17,
18,
19,
21,
22,
23,
26,
27,
29,
30
},
aid2 {
11,
10,
9,
12,
17,
18,
19,
21,
22,
23,
24,
26,
27,
29,
30,
24,
28,
28,
31,
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 { 533, 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 6
},
{
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 '00000371E07A30000000000000000000000000000001600000003060
C1800000000000C15000001E00000800000D04E198063006830006008002204200000208002020
000888000E08880E262286B11A877820A4C01198B80780C0F00EA000010000100000C000060000
200000000000000000'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 "(1R,2S)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]tetr
alin-6-ol"
},
{
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 "(5R,6S)-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-5,
6,7,8-tetrahydronaphthalen-2-ol"
},
{
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 "(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-yletho
xy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol"
},
{
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 "(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6
,7,8-tetrahydronaphthalen-2-ol"
},
{
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 "(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6
,7,8-tetrahydronaphthalen-2-ol"
},
{
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 "(1R,2S)-2-phenyl-1-[4-(2-pyrrolidinoethoxy)phenyl]tetralin
-6-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-
2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15
,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GXESHMAMLJKROZ-IAPPQJPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 61, 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 "413.235479232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H31NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "413.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=
CC=CC=C5"
},
{
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 { 327, 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 "413.235479232"
}
},
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
}
}
}