PC-Compounds ::= {
{
id {
id cid 72676358
},
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
},
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,
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,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
24,
24,
25,
25,
25,
26,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
20,
53,
21,
23,
27,
33,
10,
14,
21,
16,
17,
23,
15,
19,
45,
23,
29,
54,
10,
11,
12,
13,
34,
35,
15,
18,
16,
36,
37,
17,
38,
39,
15,
20,
40,
41,
42,
43,
44,
19,
22,
24,
46,
47,
25,
26,
48,
27,
49,
28,
50,
51,
27,
52,
30,
55,
56,
31,
32,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
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
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
bottom 20,
below 40,
parity any,
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
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 72626, 10, -4 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 81286, 10, -4 },
{ 115927, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 2, 10, 0 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 77995, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 94621, 10, -4 },
{ 102592, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 86655, 10, -4 },
{ 111252, 10, -4 },
{ 103281, 10, -4 },
{ 86655, 10, -4 },
{ 112827, 10, -4 },
{ 121296, 10, -4 },
{ 119027, 10, -4 },
{ 86846, 10, -4 },
{ 95316, 10, -4 },
{ 93046, 10, -4 },
{ 69526, 10, -4 },
{ 67256, 10, -4 },
{ 75726, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 394, 10, -2 },
{ 344, 10, -2 },
{ -306, 10, -2 },
{ 3064, 10, -4 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ 22447, 10, -4 },
{ -306, 10, -2 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 244, 10, -2 },
{ 194, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 6353, 10, -4 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ 244, 10, -2 },
{ -3167, 10, -4 },
{ -256, 10, -2 },
{ 13486, 10, -4 },
{ 194, 10, -2 },
{ -432, 10, -3 },
{ 4062, 10, -4 },
{ 244, 10, -2 },
{ -406, 10, -2 },
{ 194, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -6052, 10, -4 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ -1677, 10, -4 },
{ 5226, 10, -4 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ 275, 10, -2 },
{ -16426, 10, -4 },
{ -9523, 10, -4 },
{ -9523, 10, -4 },
{ -16426, 10, -4 },
{ 2834, 10, -3 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ -8144, 10, -4 },
{ 18546, 10, -4 },
{ 1465, 10, -3 },
{ 1465, 10, -3 },
{ -9991, 10, -4 },
{ 456, 10, -2 },
{ -275, 10, -2 },
{ 2915, 10, -3 },
{ 2915, 10, -3 },
{ -375, 10, -2 },
{ 14031, 10, -4 },
{ 163, 10, -2 },
{ 24769, 10, -4 },
{ -50969, 10, -4 },
{ -487, 10, -2 },
{ -40231, 10, -4 },
{ -40231, 10, -4 },
{ -487, 10, -2 },
{ -50969, 10, -4 },
{ -3504, 10, -4 },
{ -11704, 10, -4 },
{ -86, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
11,
14,
18,
18,
19,
22,
24,
26
},
aid2 {
15,
19,
15,
18,
20,
19,
22,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 709, 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 4
},
{
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 3
},
{
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 '00000371F07BB8000000000000000000000000000001600000003C58
8000000000005801F000001E00100800000E2CE19E0633C6F3C99600A803257254008288202122
200899A13E6C988E76F2C4B19B9470286ED61BD8E80790D0F30FA0000002000200004000000400
040000000000000000'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 "2-butanoyl-1-(hydroxymethyl)-N-isopropyl-7-methoxy-spiro[3
,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-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 "1-(hydroxymethyl)-7-methoxy-2-(1-oxobutyl)-N-propan-2-yl-1
'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]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 "2-butanoyl-1-(hydroxymethyl)-7-methoxy-N-propan-2-y
lspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'
-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 "2-butanoyl-1-(hydroxymethyl)-7-methoxy-N-propan-2-ylspiro[
3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-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 "2-butanoyl-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-spiro
[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-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 "2-butyryl-N-isopropyl-7-methoxy-1-methylol-spiro[3,9-dihyd
ro-1H-beta-carboline-4,4'-piperidine]-1'-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/C25H36N4O4/c1-5-6-21(31)29-15-25(9-11-28(12-10-25
)24(32)26-16(2)3)22-18-8-7-17(33-4)13-19(18)27-23(22)20(29)14-30/h7-8,13,16,20
,27,30H,5-6,9-12,14-15H2,1-4H3,(H,26,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMVQZABHXBKUIH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N1CC2(CCN(CC2)C(=O)NC(C)C)C3=C(C1CO)NC4=C3C=CC(=C4
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N1CC2(CCN(CC2)C(=O)NC(C)C)C3=C(C1CO)NC4=C3C=CC(=C4
)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 { 979, 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 "456.27365564"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}