PC-Compounds ::= {
{
id {
id cid 44214739
},
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
s,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
29,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
43,
44
},
aid2 {
2,
3,
6,
24,
21,
27,
12,
18,
16,
17,
21,
21,
25,
62,
27,
29,
33,
31,
32,
71,
12,
13,
14,
15,
45,
46,
16,
47,
48,
17,
49,
50,
18,
19,
51,
52,
53,
54,
20,
22,
55,
23,
56,
23,
57,
58,
59,
60,
61,
26,
27,
63,
28,
64,
65,
30,
31,
34,
35,
66,
32,
36,
67,
37,
68,
69,
70,
39,
40,
72,
73,
74,
38,
75,
41,
76,
41,
77,
42,
78,
43,
79,
80,
44,
81,
44,
82,
83
},
order {
double,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 8,
top 26,
bottom 27,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 34,
bottom 35,
below 66,
parity any,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 56151, 10, -4 },
{ 64242, 10, -4 },
{ 48061, 10, -4 },
{ 36613, 10, -4 },
{ 62594, 10, -4 },
{ 50274, 10, -4 },
{ 45274, 10, -4 },
{ 53934, 10, -4 },
{ 71254, 10, -4 },
{ 50274, 10, -4 },
{ 45274, 10, -4 },
{ 53364, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 37183, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 40274, 10, -4 },
{ 27029, 10, -4 },
{ 33424, 10, -4 },
{ 45274, 10, -4 },
{ 2, 10, 0 },
{ 23219, 10, -4 },
{ 62029, 10, -4 },
{ 53934, 10, -4 },
{ 45274, 10, -4 },
{ 62594, 10, -4 },
{ 45274, 10, -4 },
{ 79915, 10, -4 },
{ 37226, 10, -4 },
{ 53321, 10, -4 },
{ 40333, 10, -4 },
{ 71254, 10, -4 },
{ 88575, 10, -4 },
{ 79915, 10, -4 },
{ 27441, 10, -4 },
{ 33654, 10, -4 },
{ 20763, 10, -4 },
{ 88575, 10, -4 },
{ 97235, 10, -4 },
{ 23869, 10, -4 },
{ 97235, 10, -4 },
{ 105895, 10, -4 },
{ 105895, 10, -4 },
{ 56464, 10, -4 },
{ 59028, 10, -4 },
{ 34493, 10, -4 },
{ 30508, 10, -4 },
{ 6004, 10, -3 },
{ 56054, 10, -4 },
{ 30508, 10, -4 },
{ 34493, 10, -4 },
{ 56054, 10, -4 },
{ 6004, 10, -3 },
{ 25182, 10, -4 },
{ 35408, 10, -4 },
{ 1394, 10, -3 },
{ 19088, 10, -4 },
{ 67045, 10, -4 },
{ 65674, 10, -4 },
{ 57013, 10, -4 },
{ 59303, 10, -4 },
{ 59303, 10, -4 },
{ 43153, 10, -4 },
{ 39168, 10, -4 },
{ 79915, 10, -4 },
{ 59214, 10, -4 },
{ 77454, 10, -4 },
{ 71254, 10, -4 },
{ 65054, 10, -4 },
{ 53935, 10, -4 },
{ 73715, 10, -4 },
{ 79915, 10, -4 },
{ 86115, 10, -4 },
{ 25515, 10, -4 },
{ 35581, 10, -4 },
{ 14696, 10, -4 },
{ 83206, 10, -4 },
{ 97235, 10, -4 },
{ 19729, 10, -4 },
{ 97235, 10, -4 },
{ 111265, 10, -4 },
{ 111265, 10, -4 }
},
y {
{ 49086, 10, -4 },
{ 43208, 10, -4 },
{ 54964, 10, -4 },
{ -9392, 10, -4 },
{ -34392, 10, -4 },
{ 40996, 10, -4 },
{ 5608, 10, -4 },
{ -9392, 10, -4 },
{ -19392, 10, -4 },
{ -4969, 10, -3 },
{ 25608, 10, -4 },
{ 31486, 10, -4 },
{ 20608, 10, -4 },
{ 20608, 10, -4 },
{ 31486, 10, -4 },
{ 10608, 10, -4 },
{ 10608, 10, -4 },
{ 40996, 10, -4 },
{ 29163, 10, -4 },
{ 48844, 10, -4 },
{ -4392, 10, -4 },
{ 3685, 10, -3 },
{ 46756, 10, -4 },
{ 57176, 10, -4 },
{ -19392, 10, -4 },
{ -24392, 10, -4 },
{ -24392, 10, -4 },
{ -34392, 10, -4 },
{ -24392, 10, -4 },
{ -40228, 10, -4 },
{ -40228, 10, -4 },
{ -49734, 10, -4 },
{ -9392, 10, -4 },
{ -19392, 10, -4 },
{ -34392, 10, -4 },
{ -38166, 10, -4 },
{ -57176, 10, -4 },
{ -45609, 10, -4 },
{ -9392, 10, -4 },
{ -24392, 10, -4 },
{ -55114, 10, -4 },
{ -4392, 10, -4 },
{ -19392, 10, -4 },
{ -9392, 10, -4 },
{ 26116, 10, -4 },
{ 34007, 10, -4 },
{ 26434, 10, -4 },
{ 19531, 10, -4 },
{ 19531, 10, -4 },
{ 26434, 10, -4 },
{ 11684, 10, -4 },
{ 4782, 10, -4 },
{ 4782, 10, -4 },
{ 11684, 10, -4 },
{ 23245, 10, -4 },
{ 54718, 10, -4 },
{ 35538, 10, -4 },
{ 5138, 10, -3 },
{ 53532, 10, -4 },
{ 62192, 10, -4 },
{ 60821, 10, -4 },
{ -6292, 10, -4 },
{ -16292, 10, -4 },
{ -18566, 10, -4 },
{ -25469, 10, -4 },
{ -18192, 10, -4 },
{ -38302, 10, -4 },
{ -9392, 10, -4 },
{ -3192, 10, -4 },
{ -9392, 10, -4 },
{ -54694, 10, -4 },
{ -34392, 10, -4 },
{ -40592, 10, -4 },
{ -34392, 10, -4 },
{ -32273, 10, -4 },
{ -6307, 10, -3 },
{ -44331, 10, -4 },
{ -6292, 10, -4 },
{ -30592, 10, -4 },
{ -59729, 10, -4 },
{ 1808, 10, -4 },
{ -22492, 10, -4 },
{ -6292, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
15,
15,
18,
19,
20,
22,
25,
28,
28,
29,
30,
30,
32,
34,
34,
36,
37,
38,
39,
40,
42,
43
},
aid2 {
31,
32,
18,
19,
20,
22,
23,
23,
26,
30,
31,
35,
32,
36,
37,
39,
40,
38,
41,
41,
42,
43,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 113, 10, 1 }
},
{
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 '00000371F07FB800400000000000000000000000000162C000003C60
C100000000005801F400001E04104000000E28C19E04BFC0F3C99002A803357754708280203102
2008D9A1B864988860F2C091B1942008689602C8C8071889C08F80000000000200000000000000
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 "N-[1-(1H-indol-3-ylmethyl)-2-[methyl(1-phenylethyl)amino]-
2-oxo-ethyl]-1-methylsulfonyl-spiro[indoline-3,4'-piperidine]-1'-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 "N-[3-(1H-indol-3-yl)-1-[methyl(1-phenylethyl)amino]-1-oxop
ropan-2-yl]-1-methylsulfonyl-1'-spiro[2H-indole-3,4'-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 "N-[3-(1H-indol-3-yl)-1-[methyl(1-phenylethyl
)amino]-1-oxopropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-pip
eridine]-1'-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 "N-[3-(1H-indol-3-yl)-1-[methyl(1-phenylethyl)amino]-1-oxop
ropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-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 "N-[3-(1H-indol-3-yl)-1-[methyl(1-phenylethyl)amino]-1-oxid
anylidene-propan-2-yl]-1-methylsulfonyl-spiro[2H-indole-3,4'-piperidine]-1
'-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 "N-[1-(1H-indol-3-ylmethyl)-2-keto-2-[methyl(1-phenylethyl)
amino]ethyl]-1-mesyl-spiro[indoline-3,4'-piperidine]-1'-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/C34H39N5O4S/c1-24(25-11-5-4-6-12-25)37(2)32(40)30
(21-26-22-35-29-15-9-7-13-27(26)29)36-33(41)38-19-17-34(18-20-38)23-39(44(3,42
)43)31-16-10-8-14-28(31)34/h4-16,22,24,30,35H,17-21,23H2,1-3H3,(H,36,41)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GNQIHJOTVYIJDS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "613.27227592"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H39N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "613.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1)N(C)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)N4CCC5(
CC4)CN(C6=CC=CC=C56)S(=O)(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1)N(C)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)N4CCC5(
CC4)CN(C6=CC=CC=C56)S(=O)(=O)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 { 114, 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 "613.27227592"
}
},
count {
heavy-atom 44,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}