PC-Compounds ::= {
{
id {
id cid 68918241
},
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
31,
31,
31
},
aid2 {
17,
29,
31,
5,
6,
17,
11,
18,
20,
7,
14,
32,
8,
15,
33,
8,
34,
35,
36,
37,
10,
12,
21,
22,
11,
38,
39,
13,
16,
40,
41,
16,
19,
23,
42,
43,
24,
44,
45,
46,
47,
18,
48,
49,
20,
25,
26,
50,
51,
52,
53,
54,
55,
27,
56,
57,
28,
58,
59,
30,
60,
29,
61,
62,
63,
64,
65,
66,
67,
30,
68,
69,
70,
71
},
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 14,
bottom 7,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 15,
bottom 8,
below 33,
parity counterclockwise,
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 {
{ 45883, 10, -4 },
{ 28156, 10, -4 },
{ 54543, 10, -4 },
{ 63203, 10, -4 },
{ 46453, 10, -4 },
{ 62633, 10, -4 },
{ 49543, 10, -4 },
{ 59543, 10, -4 },
{ 88477, 10, -4 },
{ 81447, 10, -4 },
{ 71293, 10, -4 },
{ 85258, 10, -4 },
{ 68203, 10, -4 },
{ 36942, 10, -4 },
{ 72144, 10, -4 },
{ 75053, 10, -4 },
{ 54543, 10, -4 },
{ 63203, 10, -4 },
{ 58203, 10, -4 },
{ 55113, 10, -4 },
{ 97999, 10, -4 },
{ 95882, 10, -4 },
{ 29511, 10, -4 },
{ 79575, 10, -4 },
{ 51353, 10, -4 },
{ 44959, 10, -4 },
{ 2, 10, 0 },
{ 89086, 10, -4 },
{ 37929, 10, -4 },
{ 41148, 10, -4 },
{ 21436, 10, -4 },
{ 45483, 10, -4 },
{ 63603, 10, -4 },
{ 50191, 10, -4 },
{ 43478, 10, -4 },
{ 65607, 10, -4 },
{ 58895, 10, -4 },
{ 86671, 10, -4 },
{ 79051, 10, -4 },
{ 85442, 10, -4 },
{ 91395, 10, -4 },
{ 32056, 10, -4 },
{ 39853, 10, -4 },
{ 69233, 10, -4 },
{ 77029, 10, -4 },
{ 69753, 10, -4 },
{ 77316, 10, -4 },
{ 69309, 10, -4 },
{ 65324, 10, -4 },
{ 96106, 10, -4 },
{ 103903, 10, -4 },
{ 99892, 10, -4 },
{ 100049, 10, -4 },
{ 100474, 10, -4 },
{ 91716, 10, -4 },
{ 34396, 10, -4 },
{ 266, 10, -2 },
{ 82486, 10, -4 },
{ 74689, 10, -4 },
{ 53337, 10, -4 },
{ 43111, 10, -4 },
{ 18084, 10, -4 },
{ 14103, 10, -4 },
{ 21916, 10, -4 },
{ 8717, 10, -3 },
{ 94982, 10, -4 },
{ 91001, 10, -4 },
{ 37017, 10, -4 },
{ 16845, 10, -4 },
{ 1727, 10, -3 },
{ 26028, 10, -4 }
},
y {
{ 1424, 10, -4 },
{ -17702, 10, -4 },
{ 16424, 10, -4 },
{ -8576, 10, -4 },
{ 22302, 10, -4 },
{ 22302, 10, -4 },
{ 31812, 10, -4 },
{ 31812, 10, -4 },
{ -19818, 10, -4 },
{ -12132, 10, -4 },
{ -14454, 10, -4 },
{ -29725, 10, -4 },
{ -23965, 10, -4 },
{ 19211, 10, -4 },
{ 19211, 10, -4 },
{ -31812, 10, -4 },
{ 6424, 10, -4 },
{ 1424, 10, -4 },
{ -23965, 10, -4 },
{ -14454, 10, -4 },
{ -22872, 10, -4 },
{ -13099, 10, -4 },
{ 25903, 10, -4 },
{ 25903, 10, -4 },
{ -31812, 10, -4 },
{ -12132, 10, -4 },
{ 22812, 10, -4 },
{ 22812, 10, -4 },
{ -19818, 10, -4 },
{ -29725, 10, -4 },
{ -25107, 10, -4 },
{ 16178, 10, -4 },
{ 16178, 10, -4 },
{ 37978, 10, -4 },
{ 33101, 10, -4 },
{ 33101, 10, -4 },
{ 37978, 10, -4 },
{ -8792, 10, -4 },
{ -6413, 10, -4 },
{ -35922, 10, -4 },
{ -30604, 10, -4 },
{ 15394, 10, -4 },
{ 13737, 10, -4 },
{ 13737, 10, -4 },
{ 15394, 10, -4 },
{ -3503, 10, -3 },
{ -37584, 10, -4 },
{ 347, 10, -4 },
{ 725, 10, -3 },
{ -28776, 10, -4 },
{ -24765, 10, -4 },
{ -16968, 10, -4 },
{ -1769, 10, -3 },
{ -8932, 10, -4 },
{ -8507, 10, -4 },
{ 2972, 10, -3 },
{ 31377, 10, -4 },
{ 31377, 10, -4 },
{ 2972, 10, -3 },
{ -37686, 10, -4 },
{ -6213, 10, -4 },
{ 28709, 10, -4 },
{ 20897, 10, -4 },
{ 16916, 10, -4 },
{ 16916, 10, -4 },
{ 20897, 10, -4 },
{ 28709, 10, -4 },
{ -34348, 10, -4 },
{ -20941, 10, -4 },
{ -29699, 10, -4 },
{ -29274, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
11,
13,
19,
19,
20,
25,
26,
29
},
aid2 {
11,
20,
14,
15,
13,
19,
20,
25,
26,
30,
29,
30
}
}
}
}
}
},
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 { 606, 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 2
},
{
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 0
},
{
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 '00000371F07B3000000000000000000000000000000162C000003060
0000000000005801F000001E00000000000E2CC19E0632C6F30C1400A803257254008288202122
2008D820BE6C980C66E2C4B1BB94302866C619C8E80790D0F30FA000000200020000C000008400
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 "1-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-2-(7-methoxy-2,2-d
imethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone"
},
{
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-[(2S,5S)-2,5-dipropyl-1-pyrrolidinyl]-2-(7-methoxy-2,2-d
imethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone"
},
{
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 "1-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-2-(7
-methoxy-2,2-dimethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone"
},
{
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 "1-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-2-(7-methoxy-2,2-d
imethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone"
},
{
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 "1-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-2-(7-methoxy-2,2-d
imethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone"
},
{
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 "1-[(2S,5S)-2,5-dipropylpyrrolidino]-2-(7-methoxy-2,2-dimet
hyl-3,4-dihydro-1H-carbazol-9-yl)ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H40N2O2/c1-6-8-19-10-11-20(9-7-2)29(19)26(30)1
8-28-24-16-21(31-5)12-13-22(24)23-14-15-27(3,4)17-25(23)28/h12-13,16,19-20H,6-
11,14-15,17-18H2,1-5H3/t19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QVYOGQUSAQMEQO-PMACEKPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 68, 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 "424.308978523"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H40N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1CCC(N1C(=O)CN2C3=C(CCC(C3)(C)C)C4=C2C=C(C=C4)OC)CCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC[C@H]1CC[C@@H](N1C(=O)CN2C3=C(CCC(C3)(C)C)C4=C2C=C(C=C4
)OC)CCC"
},
{
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 { 345, 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 "424.308978523"
}
},
count {
heavy-atom 31,
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
}
}
}