PC-Compounds ::= {
{
id {
id cid 60187946
},
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,
71,
72
},
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,
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,
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,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
19,
55,
20,
26,
34,
33,
36,
10,
11,
17,
13,
15,
20,
14,
18,
23,
20,
29,
54,
10,
11,
12,
13,
37,
38,
39,
40,
14,
16,
41,
42,
15,
19,
43,
18,
21,
22,
44,
45,
24,
46,
47,
25,
48,
27,
28,
49,
50,
51,
26,
52,
26,
53,
30,
56,
31,
57,
32,
58,
59,
33,
60,
33,
61,
35,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 14,
bottom 19,
below 43,
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,
71,
72
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 107267, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 72626, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 81286, 10, -4 },
{ 51397, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 89946, 10, -4 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 98606, 10, -4 },
{ 89946, 10, -4 },
{ 115927, 10, -4 },
{ 98606, 10, -4 },
{ 2, 10, 0 },
{ 124587, 10, -4 },
{ 107267, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 75917, 10, -4 },
{ 111252, 10, -4 },
{ 103281, 10, -4 },
{ 103976, 10, -4 },
{ 89946, 10, -4 },
{ 111942, 10, -4 },
{ 119912, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 127687, 10, -4 },
{ 129957, 10, -4 },
{ 121487, 10, -4 },
{ 101067, 10, -4 },
{ 107267, 10, -4 },
{ 113467, 10, -4 }
},
y {
{ 41471, 10, -4 },
{ 36471, 10, -4 },
{ 5135, 10, -4 },
{ -37671, 10, -4 },
{ -7671, 10, -4 },
{ 21471, 10, -4 },
{ 24518, 10, -4 },
{ 21471, 10, -4 },
{ 6471, 10, -4 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 11471, 10, -4 },
{ 11471, 10, -4 },
{ 21471, 10, -4 },
{ 26471, 10, -4 },
{ 8424, 10, -4 },
{ -17671, 10, -4 },
{ 16471, 10, -4 },
{ 36471, 10, -4 },
{ 26471, 10, -4 },
{ -1096, 10, -4 },
{ -22671, 10, -4 },
{ 34024, 10, -4 },
{ 15556, 10, -4 },
{ -2249, 10, -4 },
{ 6134, 10, -4 },
{ -17671, 10, -4 },
{ -32671, 10, -4 },
{ 26471, 10, -4 },
{ -22671, 10, -4 },
{ -37671, 10, -4 },
{ 21471, 10, -4 },
{ -32671, 10, -4 },
{ -3981, 10, -4 },
{ 26471, 10, -4 },
{ -47671, 10, -4 },
{ 3784, 10, -4 },
{ -4984, 10, -4 },
{ -4984, 10, -4 },
{ 3784, 10, -4 },
{ 5645, 10, -4 },
{ 12548, 10, -4 },
{ 29571, 10, -4 },
{ -16594, 10, -4 },
{ -23497, 10, -4 },
{ 35394, 10, -4 },
{ 42297, 10, -4 },
{ -6073, 10, -4 },
{ 3595, 10, -3 },
{ 39917, 10, -4 },
{ 32098, 10, -4 },
{ 20617, 10, -4 },
{ -792, 10, -3 },
{ 15271, 10, -4 },
{ 47671, 10, -4 },
{ -11471, 10, -4 },
{ -35771, 10, -4 },
{ 31221, 10, -4 },
{ 31221, 10, -4 },
{ -19571, 10, -4 },
{ -43871, 10, -4 },
{ 16722, 10, -4 },
{ 16722, 10, -4 },
{ -1432, 10, -4 },
{ -9633, 10, -4 },
{ -6529, 10, -4 },
{ 21102, 10, -4 },
{ 29571, 10, -4 },
{ 3184, 10, -3 },
{ -47671, 10, -4 },
{ -53871, 10, -4 },
{ -47671, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
12,
12,
15,
16,
16,
18,
21,
22,
22,
24,
25,
27,
28,
30,
31
},
aid2 {
14,
18,
14,
16,
19,
18,
21,
24,
25,
27,
28,
26,
26,
30,
31,
33,
33
}
}
}
}
}
},
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 { 754, 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 7
},
{
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 '00000371F07BB8000000000000000000000000005801600000003C60
8000000000005801F400001E00100800000E2CE19E0633C6F3CC1600A803246254008288202122
2008D8A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400
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 "(1S)-1-(hydroxymethyl)-7-methoxy-1
'-[(4-methoxyphenyl)methyl]-9-methyl-N-propyl-spiro[1,3-dihydropyrido[3,4-b]in
dole-4,3'-azetidine]-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 "(1S)-1-(hydroxymethyl)-7-methoxy-1
'-[(4-methoxyphenyl)methyl]-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]
indole-4,3'-azetidine]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 "(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(4-methox
yphenyl)methyl]-9-methyl-N-propylspiro[1,3-dihydropyrido[3,4-b]indole-4
,3'-azetidine]-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 "(1S)-1-(hydroxymethyl)-7-methoxy-1
'-[(4-methoxyphenyl)methyl]-9-methyl-N-propylspiro[1,3-dihydropyrido[3,4-b]ind
ole-4,3'-azetidine]-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 "(1S)-1-(hydroxymethyl)-7-methoxy-1
'-[(4-methoxyphenyl)methyl]-9-methyl-N-propyl-spiro[1,3-dihydropyrido[3,4-b]in
dole-4,3'-azetidine]-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 "(1S)-7-methoxy-9-methyl-1-methylol-1
'-p-anisyl-N-propyl-spiro[1,3-dihydro-beta-carboline-4,3
'-azetidine]-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/C28H36N4O4/c1-5-12-29-27(34)32-18-28(16-31(17-28)
14-19-6-8-20(35-3)9-7-19)25-22-11-10-21(36-4)13-23(22)30(2)26(25)24(32)15-33/h
6-11,13,24,33H,5,12,14-18H2,1-4H3,(H,29,34)/t24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HHXCNMYEESWPRU-XMMPIXPASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "492.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.6"
},
{
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)N1CC2(CN(C2)CC3=CC=C(C=C3)OC)C4=C(C1CO)N(C5=C4C=C
C(=C5)OC)C"
},
{
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)N1CC2(CN(C2)CC3=CC=C(C=C3)OC)C4=C([C@H]1CO)N(C5=C
4C=CC(=C5)OC)C"
},
{
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 { 792, 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 "492.27365564"
}
},
count {
heavy-atom 36,
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
}
}
}