PC-Compounds ::= {
{
id {
id cid 60193896
},
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
},
element {
o,
o,
o,
o,
n,
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,
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,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
27,
27,
28,
28,
29,
29,
31,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
25,
62,
26,
30,
34,
9,
32,
16,
17,
18,
14,
22,
26,
21,
24,
55,
26,
31,
61,
33,
11,
12,
14,
15,
16,
37,
38,
17,
39,
40,
18,
19,
20,
41,
42,
43,
21,
23,
44,
45,
46,
47,
48,
49,
20,
50,
51,
52,
53,
22,
25,
54,
24,
27,
28,
56,
57,
29,
58,
30,
59,
30,
60,
32,
33,
35,
36,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
order {
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 6,
top 21,
bottom 25,
below 54,
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
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 123094, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 118094, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 81286, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 86286, 10, -4 },
{ 91286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 116402, 10, -4 },
{ 108312, 10, -4 },
{ 2, 10, 0 },
{ 118481, 10, -4 },
{ 100881, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 82891, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 81537, 10, -4 },
{ 91036, 10, -4 },
{ 97112, 10, -4 },
{ 92363, 10, -4 },
{ 77995, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 112417, 10, -4 },
{ 11977, 10, -3 },
{ 124546, 10, -4 },
{ 105029, 10, -4 },
{ 96273, 10, -4 },
{ 96732, 10, -4 }
},
y {
{ 3623, 10, -3 },
{ 3123, 10, -3 },
{ -106, 10, -4 },
{ 24594, 10, -4 },
{ -1877, 10, -3 },
{ 1623, 10, -3 },
{ 19277, 10, -4 },
{ 1623, 10, -3 },
{ 33254, 10, -4 },
{ 123, 10, -3 },
{ -377, 10, -3 },
{ -377, 10, -3 },
{ -3377, 10, -3 },
{ 623, 10, -3 },
{ 623, 10, -3 },
{ -1377, 10, -3 },
{ -1377, 10, -3 },
{ -2877, 10, -3 },
{ -4243, 10, -3 },
{ -3377, 10, -3 },
{ 1623, 10, -3 },
{ 2123, 10, -3 },
{ 3183, 10, -4 },
{ 1123, 10, -3 },
{ 3123, 10, -3 },
{ 2123, 10, -3 },
{ -6337, 10, -4 },
{ 10316, 10, -4 },
{ -749, 10, -3 },
{ 893, 10, -4 },
{ 2123, 10, -3 },
{ 17163, 10, -4 },
{ 31175, 10, -4 },
{ -9222, 10, -4 },
{ 7381, 10, -4 },
{ 37867, 10, -4 },
{ 2056, 10, -4 },
{ -4846, 10, -4 },
{ -4846, 10, -4 },
{ 2056, 10, -4 },
{ -27781, 10, -4 },
{ 404, 10, -4 },
{ 7307, 10, -4 },
{ -12693, 10, -4 },
{ -19596, 10, -4 },
{ -19596, 10, -4 },
{ -12693, 10, -4 },
{ -27693, 10, -4 },
{ -34596, 10, -4 },
{ -46415, 10, -4 },
{ -46415, 10, -4 },
{ -3589, 10, -3 },
{ -27664, 10, -4 },
{ 2433, 10, -3 },
{ 25171, 10, -4 },
{ 30154, 10, -4 },
{ 37056, 10, -4 },
{ -11314, 10, -4 },
{ 15376, 10, -4 },
{ -13161, 10, -4 },
{ 1003, 10, -3 },
{ 4243, 10, -3 },
{ -6673, 10, -4 },
{ -14874, 10, -4 },
{ -1177, 10, -3 },
{ 6092, 10, -4 },
{ 1317, 10, -4 },
{ 867, 10, -3 },
{ 42474, 10, -4 },
{ 42015, 10, -4 },
{ 33259, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
9,
15,
15,
22,
23,
23,
24,
27,
28,
29,
31,
31
},
aid2 {
9,
32,
21,
24,
33,
21,
23,
25,
24,
27,
28,
29,
30,
30,
32,
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 { 803, 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 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 '00000371F07BB800000000000000000000001800000162C000003C58
8000000000005801FC00001E00140800000F2CE19E0633C6F3D99600A903A47256008288202532
20289921BF7CDA8E76FAC4B1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400
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
'-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methox
y-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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
'-(cyclopropylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methox
y-2-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 "(1S)-1'-(cyclopropylmethyl)-N-(3,5-dime
thyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-p
yrido[3,4-b]indole-4,4'-piperidine]-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
'-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-met
hoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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
'-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-met
hoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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)-1
'-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-1-methylol-spiro
[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-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/C27H35N5O4/c1-16-24(17(2)36-30-16)29-26(34)32-15-
27(8-10-31(11-9-27)13-18-4-5-18)23-20-7-6-19(35-3)12-21(20)28-25(23)22(32)14-3
3/h6-7,12,18,22,28,33H,4-5,8-11,13-15H2,1-3H3,(H,29,34)/t22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CKQKWKSJYPASDF-JOCHJYFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "493.26890461"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H35N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=NO1)C)NC(=O)N2CC3(CCN(CC3)CC4CC4)C5=C(C2CO)NC6=C5
C=CC(=C6)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=NO1)C)NC(=O)N2CC3(CCN(CC3)CC4CC4)C5=C([C@H]2CO)NC
6=C5C=CC(=C6)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 { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.26890461"
}
},
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
}
}
}