PC-Compounds ::= {
{
id {
id cid 60192587
},
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,
63,
64,
65,
66,
67,
68,
69,
70
},
element {
o,
o,
o,
o,
n,
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,
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,
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,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
18,
18,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
15,
51,
17,
19,
26,
34,
10,
12,
16,
13,
14,
19,
17,
23,
50,
28,
32,
33,
10,
11,
13,
35,
14,
36,
12,
15,
37,
17,
38,
39,
40,
18,
41,
42,
20,
43,
44,
22,
45,
21,
46,
47,
48,
22,
24,
49,
25,
52,
53,
26,
27,
28,
54,
55,
29,
30,
56,
57,
58,
31,
59,
31,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 14,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 11,
bottom 17,
below 38,
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,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 92899, 10, -4 },
{ 80017, 10, -4 },
{ 5652, 10, -3 },
{ 49368, 10, -4 },
{ 68266, 10, -4 },
{ 60169, 10, -4 },
{ 9403, 10, -3 },
{ 125676, 10, -4 },
{ 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 },
{ 66485, 10, -4 },
{ 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 },
{ 131554, 10, -4 },
{ 129743, 10, -4 },
{ 52495, 10, -4 },
{ 80143, 10, -4 },
{ 58299, 10, -4 },
{ 85665, 10, -4 },
{ 75394, 10, -4 },
{ 76234, 10, -4 },
{ 69521, 10, -4 },
{ 91655, 10, -4 },
{ 96998, 10, -4 },
{ 58087, 10, -4 },
{ 57268, 10, -4 },
{ 45078, 10, -4 },
{ 60826, 10, -4 },
{ 69017, 10, -4 },
{ 72145, 10, -4 },
{ 33836, 10, -4 },
{ 96551, 10, -4 },
{ 98798, 10, -4 },
{ 94335, 10, -4 },
{ 101616, 10, -4 },
{ 115425, 10, -4 },
{ 108144, 10, -4 },
{ 24724, 10, -4 },
{ 110158, 10, -4 },
{ 11744, 10, -3 },
{ 34855, 10, -4 },
{ 13931, 10, -4 },
{ 18996, 10, -4 },
{ 126538, 10, -4 },
{ 135198, 10, -4 },
{ 13657, 10, -3 },
{ 135407, 10, -4 },
{ 132265, 10, -4 },
{ 124079, 10, -4 },
{ 58384, 10, -4 },
{ 54434, 10, -4 },
{ 46606, 10, -4 }
},
y {
{ 7375, 10, -4 },
{ -32154, 10, -4 },
{ 27219, 10, -4 },
{ 34655, 10, -4 },
{ -14937, 10, -4 },
{ 9897, 10, -4 },
{ -21974, 10, -4 },
{ -36063, 10, -4 },
{ 387, 10, -4 },
{ -5491, 10, -4 },
{ -5477, 10, -4 },
{ -14929, 10, -4 },
{ 9897, 10, -4 },
{ 387, 10, -4 },
{ -2403, 10, -4 },
{ -23038, 10, -4 },
{ -23019, 10, -4 },
{ -1936, 10, -4 },
{ 17745, 10, -4 },
{ -32166, 10, -4 },
{ 15658, 10, -4 },
{ 5751, 10, -4 },
{ -30064, 10, -4 },
{ 23115, 10, -4 },
{ -29018, 10, -4 },
{ 32614, 10, -4 },
{ 21074, 10, -4 },
{ -37109, 10, -4 },
{ 40071, 10, -4 },
{ 28531, 10, -4 },
{ 38029, 10, -4 },
{ -44154, 10, -4 },
{ -26928, 10, -4 },
{ 44154, 10, -4 },
{ 5374, 10, -4 },
{ -10496, 10, -4 },
{ -9867, 10, -4 },
{ -20454, 10, -4 },
{ 11186, 10, -4 },
{ 16064, 10, -4 },
{ -8544, 10, -4 },
{ -263, 10, -3 },
{ -18585, 10, -4 },
{ -26514, 10, -4 },
{ -7854, 10, -4 },
{ -34698, 10, -4 },
{ -37826, 10, -4 },
{ -29634, 10, -4 },
{ 4439, 10, -4 },
{ -16309, 10, -4 },
{ 928, 10, -3 },
{ -32782, 10, -4 },
{ -36024, 10, -4 },
{ -26301, 10, -4 },
{ -23059, 10, -4 },
{ 15184, 10, -4 },
{ -39826, 10, -4 },
{ -43068, 10, -4 },
{ 4596, 10, -3 },
{ 27265, 10, -4 },
{ 42653, 10, -4 },
{ -47798, 10, -4 },
{ -49169, 10, -4 },
{ -40509, 10, -4 },
{ -2945, 10, -3 },
{ -21264, 10, -4 },
{ -24406, 10, -4 },
{ 42215, 10, -4 },
{ 50043, 10, -4 },
{ 46092, 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,
9,
10,
11,
12,
14,
18,
19,
21,
24,
24,
26,
27,
29,
30
},
aid2 {
14,
19,
35,
36,
15,
17,
18,
22,
21,
22,
26,
27,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 826, 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 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 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 "2021.05.07"
},
value binary '00000371F07BB800000000000000000000000000000162C000003040
00000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E08C80C763284F53B94702026D61188A987BAD9A29E80000000000800000000000000
100000000000000000'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)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hyd
roxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]in
dolizine-2-carboxamide"
},
{
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)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hyd
roxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]in
dolizine-2-carboxamide"
},
{
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)-
N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxypheny
l)-6-oxo-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)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hyd
roxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]in
dolizine-2-carboxamide"
},
{
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)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hyd
roxymethyl)-7-(2-methoxyphenyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrol
o[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)-N-[3-(dimethylamino)propyl]-1-ethyl-6-keto
-7-(2-methoxyphenyl)-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizin
e-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/C26H36N4O4/c1-5-29-23-19(20(16-31)24(29)25(32)27-
13-8-14-28(2)3)15-30-21(23)12-11-18(26(30)33)17-9-6-7-10-22(17)34-4/h6-7,9-12,
19-20,23-24,31H,5,8,13-16H2,1-4H3,(H,27,32)/t19-,20-,23+,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VMNMTZQBUZBBIG-JVODISISSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "468.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2C(CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)C(C1C(=O)NCCCN(C)C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]([C@
H]1C(=O)NCCCN(C)C)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 { 854, 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 "468.27365564"
}
},
count {
heavy-atom 34,
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
}
}
}