PC-Compounds ::= {
{
id {
id cid 9844019
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
17,
6,
10,
11,
5,
20,
23,
17,
20,
53,
8,
9,
17,
12,
15,
31,
13,
14,
16,
32,
10,
33,
34,
11,
35,
36,
37,
38,
39,
40,
13,
41,
42,
43,
44,
15,
18,
22,
19,
45,
46,
21,
24,
21,
47,
48,
49,
50,
51,
52,
25,
54,
26,
27,
25,
55,
56,
28,
57,
29,
58,
30,
59,
30,
60,
61
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 12,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 13,
top 14,
bottom 16,
below 32,
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
},
conformers {
{
x {
{ 30778, 10, -4 },
{ 59313, 10, -4 },
{ 40948, 10, -4 },
{ 26166, 10, -4 },
{ 41993, 10, -4 },
{ 67974, 10, -4 },
{ 85294, 10, -4 },
{ 41993, 10, -4 },
{ 50653, 10, -4 },
{ 50653, 10, -4 },
{ 59313, 10, -4 },
{ 76634, 10, -4 },
{ 85294, 10, -4 },
{ 76634, 10, -4 },
{ 67974, 10, -4 },
{ 94394, 10, -4 },
{ 32857, 10, -4 },
{ 76473, 10, -4 },
{ 94474, 10, -4 },
{ 31166, 10, -4 },
{ 85454, 10, -4 },
{ 59379, 10, -4 },
{ 48379, 10, -4 },
{ 67702, 10, -4 },
{ 59245, 10, -4 },
{ 463, 10, -2 },
{ 5789, 10, -3 },
{ 53731, 10, -4 },
{ 65321, 10, -4 },
{ 63242, 10, -4 },
{ 67974, 10, -4 },
{ 92622, 10, -4 },
{ 35887, 10, -4 },
{ 39872, 10, -4 },
{ 54638, 10, -4 },
{ 46668, 10, -4 },
{ 46668, 10, -4 },
{ 54638, 10, -4 },
{ 65419, 10, -4 },
{ 61434, 10, -4 },
{ 80619, 10, -4 },
{ 72648, 10, -4 },
{ 914, 10, -2 },
{ 87415, 10, -4 },
{ 100511, 10, -4 },
{ 9644, 10, -3 },
{ 9661, 10, -3 },
{ 100575, 10, -4 },
{ 33082, 10, -4 },
{ 25502, 10, -4 },
{ 81444, 10, -4 },
{ 89427, 10, -4 },
{ 2, 10, 0 },
{ 54033, 10, -4 },
{ 67504, 10, -4 },
{ 53815, 10, -4 },
{ 40403, 10, -4 },
{ 59179, 10, -4 },
{ 52442, 10, -4 },
{ 71218, 10, -4 },
{ 67849, 10, -4 }
},
y {
{ -7557, 10, -4 },
{ -3708, 10, -4 },
{ 16237, 10, -4 },
{ 9656, 10, -4 },
{ 6292, 10, -4 },
{ -8708, 10, -4 },
{ -18708, 10, -4 },
{ -3708, 10, -4 },
{ 11292, 10, -4 },
{ -8708, 10, -4 },
{ 6292, 10, -4 },
{ -3708, 10, -4 },
{ -8708, 10, -4 },
{ -23708, 10, -4 },
{ -18708, 10, -4 },
{ -23777, 10, -4 },
{ 2224, 10, -4 },
{ -34123, 10, -4 },
{ -34193, 10, -4 },
{ 18316, 10, -4 },
{ -39401, 10, -4 },
{ -23656, 10, -4 },
{ 22928, 10, -4 },
{ -38751, 10, -4 },
{ -33572, 10, -4 },
{ 3271, 10, -3 },
{ 19838, 10, -4 },
{ 39401, 10, -4 },
{ 26529, 10, -4 },
{ 36311, 10, -4 },
{ -2508, 10, -4 },
{ -14402, 10, -4 },
{ -2632, 10, -4 },
{ -9534, 10, -4 },
{ 16041, 10, -4 },
{ 16041, 10, -4 },
{ -13458, 10, -4 },
{ -13458, 10, -4 },
{ 5215, 10, -4 },
{ 12118, 10, -4 },
{ 1041, 10, -4 },
{ 1041, 10, -4 },
{ -9785, 10, -4 },
{ -2882, 10, -4 },
{ -24791, 10, -4 },
{ -17924, 10, -4 },
{ -40013, 10, -4 },
{ -33085, 10, -4 },
{ 24212, 10, -4 },
{ 20838, 10, -4 },
{ -4413, 10, -3 },
{ -44161, 10, -4 },
{ 9008, 10, -4 },
{ -20516, 10, -4 },
{ -44948, 10, -4 },
{ -36566, 10, -4 },
{ 34626, 10, -4 },
{ 13774, 10, -4 },
{ 45466, 10, -4 },
{ 24613, 10, -4 },
{ 40459, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
14,
14,
15,
18,
22,
23,
23,
24,
26,
27,
28,
29
},
aid2 {
2,
32,
15,
18,
22,
24,
25,
26,
27,
25,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 636, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371E07B20000000000000000000000000000001600000003C60
C1820000000000C14000001E00100000000DA8C1980431C083C000008802255250008200002102
00088881886488886032C0D1B1942008688302C8C8271480C00E80000200001000001000048000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe
nyl-1,3,8-triazaspiro[4.5]decan-4-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe
nyl-1,3,8-triazaspiro[4.5]decan-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexah
ydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe
nyl-1,3,8-triazaspiro[4.5]decan-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe
nyl-1,3,8-triazaspiro[4.5]decan-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phe
nyl-1,3,8-triazaspiro[4.5]decan-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)
14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23
H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JLFMYEAXZNPWBK-REWPJTCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.246712621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H31N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2CCC(C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=CC=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H]2CC[C@@H](C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=
CC=CC=C6"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 356, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.246712621"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}