PC-Compounds ::= {
{
id {
id cid 60189253
},
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
},
element {
o,
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
17,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
14,
45,
16,
18,
27,
30,
9,
11,
15,
12,
13,
18,
16,
21,
44,
9,
10,
12,
31,
13,
32,
11,
14,
33,
16,
34,
35,
36,
17,
37,
38,
39,
40,
41,
20,
42,
19,
20,
22,
43,
23,
46,
47,
24,
25,
26,
48,
49,
27,
50,
28,
51,
52,
53,
54,
29,
29,
55,
56,
57,
58,
59
},
order {
single,
single,
double,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 8,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 16,
below 34,
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
},
conformers {
{
x {
{ 92899, 10, -4 },
{ 80017, 10, -4 },
{ 5652, 10, -3 },
{ 36043, 10, -4 },
{ 68266, 10, -4 },
{ 60169, 10, -4 },
{ 9403, 10, -3 },
{ 7326, 10, -3 },
{ 65169, 10, -4 },
{ 81287, 10, -4 },
{ 78207, 10, -4 },
{ 70169, 10, -4 },
{ 57079, 10, -4 },
{ 90803, 10, -4 },
{ 62402, 10, -4 },
{ 84084, 10, -4 },
{ 46925, 10, -4 },
{ 5332, 10, -3 },
{ 43115, 10, -4 },
{ 39896, 10, -4 },
{ 99908, 10, -4 },
{ 36452, 10, -4 },
{ 109853, 10, -4 },
{ 39579, 10, -4 },
{ 26663, 10, -4 },
{ 115731, 10, -4 },
{ 32916, 10, -4 },
{ 2, 10, 0 },
{ 23127, 10, -4 },
{ 2938, 10, -3 },
{ 80143, 10, -4 },
{ 58299, 10, -4 },
{ 85665, 10, -4 },
{ 75394, 10, -4 },
{ 76234, 10, -4 },
{ 69521, 10, -4 },
{ 91655, 10, -4 },
{ 96998, 10, -4 },
{ 5738, 10, -3 },
{ 58766, 10, -4 },
{ 67424, 10, -4 },
{ 45078, 10, -4 },
{ 33836, 10, -4 },
{ 96551, 10, -4 },
{ 98798, 10, -4 },
{ 94335, 10, -4 },
{ 101616, 10, -4 },
{ 115425, 10, -4 },
{ 108144, 10, -4 },
{ 45648, 10, -4 },
{ 24724, 10, -4 },
{ 110715, 10, -4 },
{ 119375, 10, -4 },
{ 120747, 10, -4 },
{ 13931, 10, -4 },
{ 18996, 10, -4 },
{ 34004, 10, -4 },
{ 2525, 10, -3 },
{ 24757, 10, -4 }
},
y {
{ -2584, 10, -4 },
{ -42113, 10, -4 },
{ 1726, 10, -3 },
{ 3961, 10, -3 },
{ -24896, 10, -4 },
{ -62, 10, -4 },
{ -31932, 10, -4 },
{ -9572, 10, -4 },
{ -1545, 10, -3 },
{ -15436, 10, -4 },
{ -24888, 10, -4 },
{ -62, 10, -4 },
{ -9572, 10, -4 },
{ -12362, 10, -4 },
{ -32996, 10, -4 },
{ -32978, 10, -4 },
{ -11895, 10, -4 },
{ 7786, 10, -4 },
{ 5699, 10, -4 },
{ -4208, 10, -4 },
{ -40023, 10, -4 },
{ 13156, 10, -4 },
{ -38977, 10, -4 },
{ 22655, 10, -4 },
{ 11115, 10, -4 },
{ -47068, 10, -4 },
{ 30112, 10, -4 },
{ 18572, 10, -4 },
{ 2807, 10, -3 },
{ 47068, 10, -4 },
{ -4585, 10, -4 },
{ -20455, 10, -4 },
{ -19826, 10, -4 },
{ -30413, 10, -4 },
{ 1228, 10, -4 },
{ 6105, 10, -4 },
{ -18503, 10, -4 },
{ -12589, 10, -4 },
{ -29361, 10, -4 },
{ -38019, 10, -4 },
{ -36632, 10, -4 },
{ -17813, 10, -4 },
{ -552, 10, -3 },
{ -26268, 10, -4 },
{ -679, 10, -4 },
{ -4274, 10, -3 },
{ -45982, 10, -4 },
{ -36259, 10, -4 },
{ -33018, 10, -4 },
{ 2392, 10, -3 },
{ 5225, 10, -4 },
{ -50712, 10, -4 },
{ -52083, 10, -4 },
{ -43423, 10, -4 },
{ 17306, 10, -4 },
{ 32694, 10, -4 },
{ 51198, 10, -4 },
{ 51691, 10, -4 },
{ 42937, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
17,
18,
19,
22,
22,
24,
25,
27,
28
},
aid2 {
13,
18,
31,
32,
14,
16,
17,
20,
19,
20,
24,
25,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 749, 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 5
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B3800000000000000000000000000000162C000003040
00000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E08C80C763284F53B94702026D61188A987BADDB2DE80000100000000000000020000
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 "(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-me
thyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxa
mide"
},
{
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 "(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-me
thyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxa
mide"
},
{
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 "(2S,3S,3aR,9bR)-
3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide"
},
{
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 "(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-me
thyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxa
mide"
},
{
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 "(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-me
thyl-6-oxidanylidene-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine
-2-carboxamide"
},
{
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 "(2S,3S,3aR,9bR)-6-keto-7-(3-methoxyphenyl)-1-methyl-3-meth
ylol-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H29N3O4/c1-4-10-24-22(28)21-18(13-27)17-12-26-
19(20(17)25(21)2)9-8-16(23(26)29)14-6-5-7-15(11-14)30-3/h5-9,11,17-18,20-21,27
H,4,10,12-13H2,1-3H3,(H,24,28)/t17-,18-,20+,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UCIDRIWAQHODKZ-MMKMLUHNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "411.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)C2N1C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)
OC)[C@@H]2N1C)CO"
},
{
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 { 821, 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 "411.21580641"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}