PC-Compounds ::= {
{
id {
id cid 42700645
},
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
},
element {
s,
f,
f,
f,
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,
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,
2,
3,
4,
5,
6,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
41,
41,
42,
42,
43
},
aid2 {
7,
8,
11,
27,
40,
40,
40,
19,
22,
15,
16,
19,
14,
17,
22,
18,
57,
22,
30,
59,
25,
26,
60,
15,
20,
44,
45,
46,
17,
47,
48,
49,
50,
19,
21,
51,
52,
53,
54,
23,
55,
56,
24,
25,
26,
28,
58,
29,
31,
33,
32,
61,
34,
62,
36,
37,
35,
63,
34,
64,
38,
65,
66,
39,
40,
41,
67,
42,
68,
39,
69,
70,
43,
71,
43,
72,
73
},
order {
double,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 10,
top 15,
bottom 20,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 19,
bottom 21,
below 51,
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
},
conformers {
{
x {
{ 56103, 10, -4 },
{ 52066, 10, -4 },
{ 39454, 10, -4 },
{ 58464, 10, -4 },
{ 63246, 10, -4 },
{ 1086, 10, -2 },
{ 63546, 10, -4 },
{ 4866, 10, -3 },
{ 76138, 10, -4 },
{ 95708, 10, -4 },
{ 62781, 10, -4 },
{ 112171, 10, -4 },
{ 46783, 10, -4 },
{ 8903, 10, -3 },
{ 79244, 10, -4 },
{ 82816, 10, -4 },
{ 92601, 10, -4 },
{ 59674, 10, -4 },
{ 66353, 10, -4 },
{ 92136, 10, -4 },
{ 49889, 10, -4 },
{ 105493, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 49424, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 121957, 10, -4 },
{ 52531, 10, -4 },
{ 2, 10, 0 },
{ 39639, 10, -4 },
{ 2, 10, 0 },
{ 45852, 10, -4 },
{ 125063, 10, -4 },
{ 128635, 10, -4 },
{ 32961, 10, -4 },
{ 36067, 10, -4 },
{ 48959, 10, -4 },
{ 134848, 10, -4 },
{ 13842, 10, -3 },
{ 141527, 10, -4 },
{ 95096, 10, -4 },
{ 79039, 10, -4 },
{ 73106, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 92807, 10, -4 },
{ 9874, 10, -3 },
{ 55534, 10, -4 },
{ 98029, 10, -4 },
{ 94062, 10, -4 },
{ 86243, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 68848, 10, -4 },
{ 58819, 10, -4 },
{ 110245, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 58598, 10, -4 },
{ 14631, 10, -4 },
{ 37713, 10, -4 },
{ 14631, 10, -4 },
{ 120923, 10, -4 },
{ 126709, 10, -4 },
{ 26894, 10, -4 },
{ 31927, 10, -4 },
{ 136774, 10, -4 },
{ 142561, 10, -4 },
{ 147593, 10, -4 }
},
y {
{ 3551, 10, -4 },
{ 46953, 10, -4 },
{ 40554, 10, -4 },
{ 34341, 10, -4 },
{ -30346, 10, -4 },
{ -3086, 10, -4 },
{ 10229, 10, -4 },
{ -3128, 10, -4 },
{ -18778, 10, -4 },
{ -14654, 10, -4 },
{ -3892, 10, -4 },
{ -20035, 10, -4 },
{ -41059, 10, -4 },
{ -7211, 10, -4 },
{ -9273, 10, -4 },
{ -26221, 10, -4 },
{ -24159, 10, -4 },
{ -13397, 10, -4 },
{ -2084, 10, -3 },
{ 2294, 10, -4 },
{ -1546, 10, -3 },
{ -12592, 10, -4 },
{ -24965, 10, -4 },
{ -28012, 10, -4 },
{ -33012, 10, -4 },
{ -38012, 10, -4 },
{ 10994, 10, -4 },
{ -23012, 10, -4 },
{ -43012, 10, -4 },
{ -17972, 10, -4 },
{ 20499, 10, -4 },
{ -28012, 10, -4 },
{ 8932, 10, -4 },
{ -38012, 10, -4 },
{ 27942, 10, -4 },
{ -8467, 10, -4 },
{ -25415, 10, -4 },
{ 16375, 10, -4 },
{ 2588, 10, -3 },
{ 37447, 10, -4 },
{ -6405, 10, -4 },
{ -23353, 10, -4 },
{ -13848, 10, -4 },
{ -5932, 10, -4 },
{ -3076, 10, -4 },
{ -8399, 10, -4 },
{ -29498, 10, -4 },
{ -31974, 10, -4 },
{ -30356, 10, -4 },
{ -25032, 10, -4 },
{ -8783, 10, -4 },
{ 368, 10, -4 },
{ 8188, 10, -4 },
{ 4221, 10, -4 },
{ -9263, 10, -4 },
{ -14586, 10, -4 },
{ -2614, 10, -4 },
{ -33012, 10, -4 },
{ -25928, 10, -4 },
{ -46953, 10, -4 },
{ -16812, 10, -4 },
{ -49212, 10, -4 },
{ 21778, 10, -4 },
{ -24912, 10, -4 },
{ 3039, 10, -4 },
{ -41112, 10, -4 },
{ -3853, 10, -4 },
{ -31309, 10, -4 },
{ 15096, 10, -4 },
{ 30495, 10, -4 },
{ -512, 10, -4 },
{ -27968, 10, -4 },
{ -1257, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
18,
23,
23,
24,
24,
26,
27,
27,
28,
29,
30,
30,
31,
32,
33,
35,
36,
37,
38,
41,
42
},
aid2 {
25,
26,
20,
21,
24,
25,
26,
28,
29,
31,
33,
32,
34,
36,
37,
35,
34,
38,
39,
41,
42,
39,
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 { 108, 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 8
},
{
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 '00000371E07BB9804000000000000000000000000001600000003C60
C100000000005801F400001F04104000000C28C1DE143FC1F3C99002A80335775470C280303102
2008D9B9B864988860F2C09191942008689602C8C8271889C08E80000080000200000000010000
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 "4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfony
lamino]propanoyl]-2-methyl-N-phenyl-piperazine-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 "4-[3-(1H-indol-3-yl)-1-oxo-2-[[3-(trifluoromethyl)phenyl]s
ulfonylamino]propyl]-2-methyl-N-phenyl-1-piperazinecarboxamide"
},
{
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 "4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]
sulfonylamino]propanoyl]-2-methyl-N-phenylpiperazine-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 "4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfony
lamino]propanoyl]-2-methyl-N-phenylpiperazine-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 "4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfony
lamino]propanoyl]-2-methyl-N-phenyl-piperazine-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 "4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfony
lamino]propanoyl]-2-methyl-N-phenyl-piperazine-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/C30H30F3N5O4S/c1-20-19-37(14-15-38(20)29(40)35-23
-9-3-2-4-10-23)28(39)27(16-21-18-34-26-13-6-5-12-25(21)26)36-43(41,42)24-11-7-
8-22(17-24)30(31,32)33/h2-13,17-18,20,27,34,36H,14-16,19H2,1H3,(H,35,40)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OCBMXFPXBWZLGV-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 { 45, 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 "613.19706011"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H30F3N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "613.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CCN1C(=O)NC2=CC=CC=C2)C(=O)C(CC3=CNC4=CC=CC=C43)NS(=
O)(=O)C5=CC=CC(=C5)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CCN1C(=O)NC2=CC=CC=C2)C(=O)C(CC3=CNC4=CC=CC=C43)NS(=
O)(=O)C5=CC=CC(=C5)C(F)(F)F"
},
{
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 { 123, 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 "613.19706011"
}
},
count {
heavy-atom 43,
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
}
}
}