PC-Compounds ::= {
{
id {
id cid 44825388
},
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
},
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,
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,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
14,
40,
12,
5,
8,
30,
9,
12,
15,
6,
10,
27,
7,
9,
8,
11,
28,
29,
13,
14,
31,
32,
12,
33,
17,
18,
34,
35,
16,
36,
37,
21,
22,
19,
38,
20,
39,
23,
41,
23,
42,
24,
43,
25,
44,
45,
26,
46,
26,
47,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 10,
bottom 6,
below 27,
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
},
conformers {
{
x {
{ 97422, 10, -4 },
{ 45981, 10, -4 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 8453, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 94315, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 87549, 10, -4 },
{ 86798, 10, -4 },
{ 78913, 10, -4 },
{ 9346, 10, -3 },
{ 78392, 10, -4 },
{ 84325, 10, -4 },
{ 63301, 10, -4 },
{ 100454, 10, -4 },
{ 94521, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 103489, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -1412, 10, -3 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 6953, 10, -4 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 23047, 10, -4 },
{ 5, 10, -1 },
{ -2553, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -4615, 10, -4 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5991, 10, -4 },
{ 2614, 10, -3 },
{ 28716, 10, -4 },
{ 15, 10, -1 },
{ -3426, 10, -4 },
{ -8749, 10, -4 },
{ 312, 10, -2 },
{ -3741, 10, -4 },
{ 1582, 10, -4 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ -15398, 10, -4 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 231, 10, -2 },
{ -12, 10, -2 },
{ -312, 10, -2 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
6,
7,
11,
13,
13,
16,
16,
17,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
9,
12,
10,
7,
9,
11,
12,
17,
18,
21,
22,
19,
20,
23,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 583, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
80000000000040014000001E00100800000C28E19806300083C002008802255250008200002000
000888800804C808302280911184600866960088890790C0000E00000000000000000000000000
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 "(3S)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-p
yrrolo[3,4-c]pyridin-6-one"
},
{
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)-3-(2-hydroxyethyl)-4-phenyl-5-(phenylmethyl)-2,3-dihy
dro-1H-pyrrolo[3,4-c]pyridin-6-one"
},
{
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)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihyd
ro-1H-pyrrolo[3,4-c]pyridin-6-one"
},
{
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)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-p
yrrolo[3,4-c]pyridin-6-one"
},
{
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)-3-(2-hydroxyethyl)-4-phenyl-5-(phenylmethyl)-2,3-dihy
dro-1H-pyrrolo[3,4-c]pyridin-6-one"
},
{
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)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-p
yrrolo[3,4-c]pyridin-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22N2O2/c25-12-11-19-21-18(14-23-19)13-20(26)2
4(15-16-7-3-1-4-8-16)22(21)17-9-5-2-6-10-17/h1-10,13,19,23,25H,11-12,14-15H2/t
19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WYCVRNNGIIESOH-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "346.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2=CC(=O)N(C(=C2C(N1)CCO)C3=CC=CC=C3)CC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2=CC(=O)N(C(=C2[C@@H](N1)CCO)C3=CC=CC=C3)CC4=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 "2021.05.07"
},
value fval { 526, 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 "346.168127949"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}