PC-Compounds ::= {
{
id {
id cid 9938604
},
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
},
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,
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,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43
},
aid2 {
2,
3,
6,
25,
21,
30,
14,
18,
16,
17,
21,
22,
30,
61,
35,
37,
68,
32,
76,
77,
12,
13,
14,
15,
16,
44,
45,
17,
46,
47,
48,
49,
18,
19,
50,
51,
52,
53,
20,
23,
54,
24,
55,
22,
26,
56,
24,
57,
58,
27,
28,
29,
59,
60,
33,
62,
34,
63,
31,
35,
32,
37,
40,
38,
39,
36,
64,
36,
65,
66,
67,
41,
69,
70,
71,
72,
73,
74,
42,
75,
43,
78,
43,
79,
80
},
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 8,
top 21,
bottom 26,
below 56,
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
},
conformers {
{
x {
{ 56151, 10, -4 },
{ 64242, 10, -4 },
{ 48061, 10, -4 },
{ 36613, 10, -4 },
{ 36613, 10, -4 },
{ 50274, 10, -4 },
{ 45274, 10, -4 },
{ 53934, 10, -4 },
{ 82003, 10, -4 },
{ 45274, 10, -4 },
{ 45274, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 53364, 10, -4 },
{ 37183, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 40274, 10, -4 },
{ 27029, 10, -4 },
{ 33424, 10, -4 },
{ 45274, 10, -4 },
{ 53934, 10, -4 },
{ 2, 10, 0 },
{ 23219, 10, -4 },
{ 62029, 10, -4 },
{ 62594, 10, -4 },
{ 57962, 10, -4 },
{ 71974, 10, -4 },
{ 71254, 10, -4 },
{ 45274, 10, -4 },
{ 80332, 10, -4 },
{ 45274, 10, -4 },
{ 6384, 10, -3 },
{ 77852, 10, -4 },
{ 72285, 10, -4 },
{ 73785, 10, -4 },
{ 87011, 10, -4 },
{ 35274, 10, -4 },
{ 55274, 10, -4 },
{ 83439, 10, -4 },
{ 96796, 10, -4 },
{ 93224, 10, -4 },
{ 99902, 10, -4 },
{ 34493, 10, -4 },
{ 30508, 10, -4 },
{ 6004, 10, -3 },
{ 56054, 10, -4 },
{ 56464, 10, -4 },
{ 59028, 10, -4 },
{ 30508, 10, -4 },
{ 34493, 10, -4 },
{ 56054, 10, -4 },
{ 6004, 10, -3 },
{ 25182, 10, -4 },
{ 35408, 10, -4 },
{ 59303, 10, -4 },
{ 1394, 10, -3 },
{ 19088, 10, -4 },
{ 66579, 10, -4 },
{ 58609, 10, -4 },
{ 59303, 10, -4 },
{ 51796, 10, -4 },
{ 74496, 10, -4 },
{ 61318, 10, -4 },
{ 84018, 10, -4 },
{ 6767, 10, -3 },
{ 77429, 10, -4 },
{ 84505, 10, -4 },
{ 35274, 10, -4 },
{ 29074, 10, -4 },
{ 35274, 10, -4 },
{ 55274, 10, -4 },
{ 61474, 10, -4 },
{ 55274, 10, -4 },
{ 79298, 10, -4 },
{ 39904, 10, -4 },
{ 50643, 10, -4 },
{ 100936, 10, -4 },
{ 9515, 10, -3 },
{ 105969, 10, -4 }
},
y {
{ 35631, 10, -4 },
{ 29754, 10, -4 },
{ 41509, 10, -4 },
{ -22847, 10, -4 },
{ -32847, 10, -4 },
{ 27541, 10, -4 },
{ -7847, 10, -4 },
{ -32847, 10, -4 },
{ -34826, 10, -4 },
{ -57847, 10, -4 },
{ 12153, 10, -4 },
{ 7153, 10, -4 },
{ 7153, 10, -4 },
{ 18031, 10, -4 },
{ 18031, 10, -4 },
{ -2847, 10, -4 },
{ -2847, 10, -4 },
{ 27541, 10, -4 },
{ 15708, 10, -4 },
{ 35389, 10, -4 },
{ -17847, 10, -4 },
{ -22847, 10, -4 },
{ 23395, 10, -4 },
{ 33302, 10, -4 },
{ 43722, 10, -4 },
{ -17847, 10, -4 },
{ 52857, 10, -4 },
{ 42676, 10, -4 },
{ -22847, 10, -4 },
{ -37847, 10, -4 },
{ -18796, 10, -4 },
{ -47847, 10, -4 },
{ 60947, 10, -4 },
{ 50766, 10, -4 },
{ -32734, 10, -4 },
{ 59902, 10, -4 },
{ -26239, 10, -4 },
{ -47847, 10, -4 },
{ -47847, 10, -4 },
{ -9291, 10, -4 },
{ -24177, 10, -4 },
{ -7229, 10, -4 },
{ -14672, 10, -4 },
{ 12979, 10, -4 },
{ 6076, 10, -4 },
{ 6076, 10, -4 },
{ 12979, 10, -4 },
{ 12661, 10, -4 },
{ 20552, 10, -4 },
{ -1771, 10, -4 },
{ -8673, 10, -4 },
{ -8673, 10, -4 },
{ -1771, 10, -4 },
{ 979, 10, -3 },
{ 41263, 10, -4 },
{ -25947, 10, -4 },
{ 22083, 10, -4 },
{ 37925, 10, -4 },
{ -13098, 10, -4 },
{ -13098, 10, -4 },
{ -35947, 10, -4 },
{ 53505, 10, -4 },
{ 37012, 10, -4 },
{ 66611, 10, -4 },
{ 50118, 10, -4 },
{ -36875, 10, -4 },
{ 64918, 10, -4 },
{ -40499, 10, -4 },
{ -41647, 10, -4 },
{ -47847, 10, -4 },
{ -54047, 10, -4 },
{ -54047, 10, -4 },
{ -47847, 10, -4 },
{ -41647, 10, -4 },
{ -4676, 10, -4 },
{ -60947, 10, -4 },
{ -60947, 10, -4 },
{ -28792, 10, -4 },
{ -1335, 10, -4 },
{ -13393, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
15,
15,
18,
19,
20,
22,
23,
25,
25,
27,
28,
29,
29,
31,
31,
33,
34,
37,
40,
41,
42
},
aid2 {
35,
37,
18,
19,
20,
23,
24,
26,
24,
27,
28,
33,
34,
31,
35,
37,
40,
36,
36,
41,
42,
43,
43
}
}
}
}
}
},
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 { 112, 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 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 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
C100000000005801F400001E04104000000EA8C1DE043EC1F3C99002A80335775470C280303102
2008D9B9B864980860F2C091B1942008609600C8C8071889C08F80000000000200000000000000
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 "2-amino-N-[2-[1-(benzenesulfonyl)spiro[indoline-3,4
'-piperidine]-1'-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide"
},
{
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 "2-amino-N-[1-[1-(benzenesulfonyl)-1'-spiro[2H-indole-3,4
'-piperidine]yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide"
},
{
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 "2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-in
dole-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-
yl]-2-methylpropanamide"
},
{
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 "2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4
'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide"
},
{
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 "2-azanyl-N-[3-(1H-indol-3-yl)-1-oxidanylidene-1-[1-(phenyl
sulfonyl)spiro[2H-indole-3,4'-piperidine]-1
'-yl]propan-2-yl]-2-methyl-propanamide"
},
{
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 "2-amino-N-[2-(1-besylspiro[indoline-3,4'-piperidine]-1
'-yl)-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H37N5O4S/c1-32(2,34)31(40)36-28(20-23-21-35-27
-14-8-6-12-25(23)27)30(39)37-18-16-33(17-19-37)22-38(29-15-9-7-13-26(29)33)43(
41,42)24-10-4-3-5-11-24/h3-15,21,28,35H,16-20,22,34H2,1-2H3,(H,36,40)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KMJYYKLCENIDIT-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 { 36, 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 "599.25662585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H37N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "599.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC4(CC3)CN(C5=CC=
CC=C45)S(=O)(=O)C6=CC=CC=C6)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC4(CC3)CN(C5=CC=
CC=C45)S(=O)(=O)C6=CC=CC=C6)N"
},
{
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 { 137, 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 "599.25662585"
}
},
count {
heavy-atom 43,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}