PC-Compounds ::= {
{
id {
id cid 20638225
},
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
},
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,
h
},
charge {
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
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,
23,
19,
30,
12,
16,
19,
17,
18,
54,
22,
30,
62,
35,
37,
69,
34,
77,
78,
12,
13,
14,
15,
44,
45,
16,
20,
17,
46,
47,
18,
48,
49,
21,
50,
51,
52,
53,
22,
24,
55,
25,
56,
26,
57,
27,
28,
25,
58,
59,
29,
60,
61,
31,
63,
32,
64,
33,
35,
34,
36,
65,
36,
66,
37,
40,
38,
39,
67,
68,
41,
70,
71,
72,
73,
74,
75,
42,
76,
43,
79,
43,
80,
81
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 12,
bottom 16,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 19,
bottom 26,
below 57,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 72382, 10, -4 },
{ 72034, 10, -4 },
{ 72732, 10, -4 },
{ 68816, 10, -4 },
{ 75657, 10, -4 },
{ 62389, 10, -4 },
{ 57389, 10, -4 },
{ 59381, 10, -4 },
{ 26021, 10, -4 },
{ 76069, 10, -4 },
{ 57389, 10, -4 },
{ 65479, 10, -4 },
{ 49298, 10, -4 },
{ 48728, 10, -4 },
{ 66049, 10, -4 },
{ 52389, 10, -4 },
{ 48728, 10, -4 },
{ 66049, 10, -4 },
{ 62389, 10, -4 },
{ 39144, 10, -4 },
{ 45539, 10, -4 },
{ 55961, 10, -4 },
{ 82376, 10, -4 },
{ 32115, 10, -4 },
{ 35334, 10, -4 },
{ 46113, 10, -4 },
{ 87676, 10, -4 },
{ 87071, 10, -4 },
{ 39685, 10, -4 },
{ 69229, 10, -4 },
{ 9767, 10, -3 },
{ 97065, 10, -4 },
{ 42098, 10, -4 },
{ 72649, 10, -4 },
{ 29769, 10, -4 },
{ 102364, 10, -4 },
{ 33608, 10, -4 },
{ 82046, 10, -4 },
{ 63252, 10, -4 },
{ 50919, 10, -4 },
{ 3394, 10, -3 },
{ 51251, 10, -4 },
{ 42761, 10, -4 },
{ 68579, 10, -4 },
{ 71143, 10, -4 },
{ 46608, 10, -4 },
{ 42622, 10, -4 },
{ 72155, 10, -4 },
{ 68169, 10, -4 },
{ 42622, 10, -4 },
{ 46608, 10, -4 },
{ 68169, 10, -4 },
{ 72155, 10, -4 },
{ 57389, 10, -4 },
{ 37297, 10, -4 },
{ 47523, 10, -4 },
{ 62066, 10, -4 },
{ 26056, 10, -4 },
{ 31203, 10, -4 },
{ 40744, 10, -4 },
{ 48233, 10, -4 },
{ 55396, 10, -4 },
{ 84765, 10, -4 },
{ 83786, 10, -4 },
{ 100955, 10, -4 },
{ 99976, 10, -4 },
{ 26492, 10, -4 },
{ 10856, 10, -3 },
{ 2, 10, 0 },
{ 79926, 10, -4 },
{ 87872, 10, -4 },
{ 84167, 10, -4 },
{ 65373, 10, -4 },
{ 57426, 10, -4 },
{ 61132, 10, -4 },
{ 56183, 10, -4 },
{ 82175, 10, -4 },
{ 72084, 10, -4 },
{ 28676, 10, -4 },
{ 5672, 10, -3 },
{ 42967, 10, -4 }
},
y {
{ -6163, 10, -4 },
{ -16157, 10, -4 },
{ 3831, 10, -4 },
{ 11846, 10, -4 },
{ 15319, 10, -4 },
{ -5814, 10, -4 },
{ -41203, 10, -4 },
{ 21243, 10, -4 },
{ 26275, 10, -4 },
{ 41774, 10, -4 },
{ -21203, 10, -4 },
{ -15325, 10, -4 },
{ -15325, 10, -4 },
{ -26203, 10, -4 },
{ -26203, 10, -4 },
{ -5814, 10, -4 },
{ -36203, 10, -4 },
{ -36203, 10, -4 },
{ 4186, 10, -4 },
{ -17647, 10, -4 },
{ 2033, 10, -4 },
{ 11846, 10, -4 },
{ -6512, 10, -4 },
{ -996, 10, -3 },
{ -54, 10, -4 },
{ 10111, 10, -4 },
{ 1968, 10, -4 },
{ -15342, 10, -4 },
{ 1777, 10, -3 },
{ 2298, 10, -3 },
{ 1619, 10, -4 },
{ -15691, 10, -4 },
{ 27414, 10, -4 },
{ 32377, 10, -4 },
{ 17068, 10, -4 },
{ -721, 10, -3 },
{ 32698, 10, -4 },
{ 28956, 10, -4 },
{ 35797, 10, -4 },
{ 32124, 10, -4 },
{ 42693, 10, -4 },
{ 42118, 10, -4 },
{ 47403, 10, -4 },
{ -20694, 10, -4 },
{ -12803, 10, -4 },
{ -20377, 10, -4 },
{ -27279, 10, -4 },
{ -27279, 10, -4 },
{ -20377, 10, -4 },
{ -35126, 10, -4 },
{ -42029, 10, -4 },
{ -42029, 10, -4 },
{ -35126, 10, -4 },
{ -47403, 10, -4 },
{ -23566, 10, -4 },
{ 7907, 10, -4 },
{ 12923, 10, -4 },
{ -11273, 10, -4 },
{ 457, 10, -3 },
{ 7011, 10, -4 },
{ 4285, 10, -4 },
{ 25993, 10, -4 },
{ 7443, 10, -4 },
{ -206, 10, -2 },
{ 6877, 10, -4 },
{ -21165, 10, -4 },
{ 11805, 10, -4 },
{ -7427, 10, -4 },
{ 27755, 10, -4 },
{ 2313, 10, -3 },
{ 26836, 10, -4 },
{ 34782, 10, -4 },
{ 41623, 10, -4 },
{ 37917, 10, -4 },
{ 29971, 10, -4 },
{ 28847, 10, -4 },
{ 4285, 10, -3 },
{ 46523, 10, -4 },
{ 45969, 10, -4 },
{ 45038, 10, -4 },
{ 53599, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
9,
9,
13,
13,
16,
20,
21,
22,
23,
23,
24,
27,
28,
29,
29,
31,
32,
33,
33,
37,
40,
41,
42
},
aid2 {
19,
35,
37,
16,
20,
21,
24,
25,
8,
27,
28,
25,
31,
32,
33,
35,
36,
36,
37,
40,
41,
42,
43,
43
}
}
}
}
}
},
charge 1,
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 { 114, 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 4
},
{
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-[(1R)-2-[1-(benzenesulfonyl)spiro[indolin-1-ium-
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-[(2R)-1-[1-(benzenesulfonyl)-1-spiro[2H-indol-1-
ium-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-[(2R)-1-[1-(benzenesulfonyl)spiro[
2H-indol-1-ium-3,4'-piperidine]-1-yl]-3-(1H-indol-3-yl)-1-o
xopropan-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-[(2R)-1-[1-(benzenesulfonyl)spiro[2H-indol-1-ium
-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-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[1-(p
henylsulfonyl)spiro[2H-indol-1-ium-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-[(1R)-2-(1-besylspiro[indolin-1-ium-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)37-28(20-23-21-36-27
-14-8-6-12-25(23)27)30(39)38(43(41,42)24-10-4-3-5-11-24)22-33(16-18-35-19-17-3
3)26-13-7-9-15-29(26)38/h3-15,21,28,35-36H,16-20,22,34H2,1-2H3/p+1/t28-,38?/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OVHQYCKSCVLJCG-GOGSRFGOSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "600.26445088"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H38N5O4S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "600.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)[N+]3(CC4(CCNCC4)C5=
CC=CC=C53)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)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)[N+]3(CC4(CCNCC4
)C5=CC=CC=C53)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 { 143, 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 "600.26445088"
}
},
count {
heavy-atom 43,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}