PC-Compounds ::= {
{
id {
id cid 60194036
},
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
},
element {
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
29,
29,
29
},
aid2 {
23,
61,
28,
29,
11,
12,
15,
10,
14,
44,
13,
20,
25,
7,
8,
9,
10,
11,
30,
31,
12,
32,
33,
13,
17,
34,
35,
36,
37,
38,
39,
14,
23,
40,
16,
42,
43,
18,
19,
41,
20,
24,
21,
45,
46,
22,
47,
48,
26,
22,
49,
50,
51,
52,
53,
54,
27,
55,
56,
57,
58,
28,
59,
28,
60,
62,
63,
64
},
order {
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,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 4,
top 13,
bottom 23,
below 40,
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
},
conformers {
{
x {
{ 81286, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 82331, 10, -4 },
{ 90422, 10, -4 },
{ 48667, 10, -4 },
{ 92113, 10, -4 },
{ 97113, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 51397, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 2, 10, 0 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 8161, 10, -3 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 86655, 10, -4 },
{ 76131, 10, -4 },
{ 81683, 10, -4 },
{ 95437, 10, -4 },
{ 87322, 10, -4 },
{ 90197, 10, -4 },
{ 97777, 10, -4 },
{ 102129, 10, -4 },
{ 101261, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 37912, 10, -4 },
{ 1576, 10, -4 },
{ -17088, 10, -4 },
{ 17912, 10, -4 },
{ 2096, 10, -3 },
{ 2912, 10, -4 },
{ -2088, 10, -4 },
{ -2088, 10, -4 },
{ 7912, 10, -4 },
{ 7912, 10, -4 },
{ -12088, 10, -4 },
{ -12088, 10, -4 },
{ 17912, 10, -4 },
{ 22912, 10, -4 },
{ -27088, 10, -4 },
{ -32088, 10, -4 },
{ 4865, 10, -4 },
{ -42033, 10, -4 },
{ -2802, 10, -3 },
{ 12912, 10, -4 },
{ -44112, 10, -4 },
{ -35452, 10, -4 },
{ 32912, 10, -4 },
{ -4655, 10, -4 },
{ 30465, 10, -4 },
{ 11998, 10, -4 },
{ -5808, 10, -4 },
{ 2575, 10, -4 },
{ -754, 10, -3 },
{ 3738, 10, -4 },
{ -3164, 10, -4 },
{ -3164, 10, -4 },
{ 3738, 10, -4 },
{ 2086, 10, -4 },
{ 8989, 10, -4 },
{ -11011, 10, -4 },
{ -17914, 10, -4 },
{ -17914, 10, -4 },
{ -11011, 10, -4 },
{ 26012, 10, -4 },
{ -25896, 10, -4 },
{ -26011, 10, -4 },
{ -32914, 10, -4 },
{ 21012, 10, -4 },
{ -42033, 10, -4 },
{ -48199, 10, -4 },
{ -24376, 10, -4 },
{ -22651, 10, -4 },
{ -50009, 10, -4 },
{ -46634, 10, -4 },
{ -39096, 10, -4 },
{ -30844, 10, -4 },
{ 38738, 10, -4 },
{ 31836, 10, -4 },
{ -9632, 10, -4 },
{ 32391, 10, -4 },
{ 36358, 10, -4 },
{ 28539, 10, -4 },
{ 17058, 10, -4 },
{ -11479, 10, -4 },
{ 44112, 10, -4 },
{ -4991, 10, -4 },
{ -13192, 10, -4 },
{ -10088, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
9,
14,
17,
17,
20,
24,
26,
27
},
aid2 {
13,
20,
13,
17,
23,
20,
24,
26,
27,
28,
28
}
}
}
}
}
},
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 { 558, 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 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 4
},
{
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 '00000371F07B30000000000000000000000000000001E20000003C58
8000000000005801F000001E00100800000F2CE19E0632C6F3CC1600A003246244008288202122
2008D8A03E6C980E76E2C4B19B94702866D019D8E80790D0F30FA0000002000200004000000400
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
'-(cyclopentylmethyl)-7-methoxy-9-methyl-spiro[2,3-dihydro-1H-pyrido[3,4-b]ind
ole-4,4'-piperidine]-1-yl]methanol"
},
{
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
'-(cyclopentylmethyl)-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]i
ndole-4,4'-piperidine]yl]methanol"
},
{
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'-(cyclopentylmethyl)-7-methoxy-9-methy
lspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]me
thanol"
},
{
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
'-(cyclopentylmethyl)-7-methoxy-9-methylspiro[2,3-dihydro-1H-pyrido[3,4-b]indo
le-4,4'-piperidine]-1-yl]methanol"
},
{
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
'-(cyclopentylmethyl)-7-methoxy-9-methyl-spiro[2,3-dihydro-1H-pyrido[3,4-b]ind
ole-4,4'-piperidine]-1-yl]methanol"
},
{
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
'-(cyclopentylmethyl)-7-methoxy-9-methyl-spiro[2,3-dihydro-1H-beta-carboline-4
,4'-piperidine]-1-yl]methanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H35N3O2/c1-26-21-13-18(29-2)7-8-19(21)22-23(26
)20(15-28)25-16-24(22)9-11-27(12-10-24)14-17-5-3-4-6-17/h7-8,13,17,20,25,28H,3
-6,9-12,14-16H2,1-2H3/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMHFYAWCYAVNOG-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "397.27292737"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H35N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)OC)C3=C1C(NCC34CCN(CC4)CC5CCCC5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5CCCC5)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 { 497, 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 "397.27292737"
}
},
count {
heavy-atom 29,
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
}
}
}