PC-Compounds ::= {
{
id {
id cid 24981995
},
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
},
element {
s,
o,
o,
o,
o,
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
2,
3,
10,
12,
14,
28,
32,
9,
13,
14,
8,
19,
21,
18,
10,
11,
33,
34,
35,
12,
36,
37,
38,
39,
15,
40,
41,
16,
17,
42,
43,
18,
19,
44,
45,
46,
20,
47,
22,
23,
24,
25,
26,
48,
27,
49,
29,
50,
30,
51,
28,
52,
28,
53,
31,
54,
31,
55,
56,
57,
58,
59
},
order {
double,
double,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 11,
below 33,
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
},
conformers {
{
x {
{ 97424, 10, -4 },
{ 106935, 10, -4 },
{ 103302, 10, -4 },
{ 66381, 10, -4 },
{ 46701, 10, -4 },
{ 71733, 10, -4 },
{ 41701, 10, -4 },
{ 38611, 10, -4 },
{ 81244, 10, -4 },
{ 89334, 10, -4 },
{ 84334, 10, -4 },
{ 94334, 10, -4 },
{ 69654, 10, -4 },
{ 64302, 10, -4 },
{ 77085, 10, -4 },
{ 54791, 10, -4 },
{ 75006, 10, -4 },
{ 46701, 10, -4 },
{ 51701, 10, -4 },
{ 46701, 10, -4 },
{ 35823, 10, -4 },
{ 38041, 10, -4 },
{ 55361, 10, -4 },
{ 25878, 10, -4 },
{ 3989, 10, -3 },
{ 38041, 10, -4 },
{ 55361, 10, -4 },
{ 46701, 10, -4 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 24067, 10, -4 },
{ 38041, 10, -4 },
{ 80274, 10, -4 },
{ 93482, 10, -4 },
{ 85185, 10, -4 },
{ 78269, 10, -4 },
{ 84982, 10, -4 },
{ 93686, 10, -4 },
{ 100398, 10, -4 },
{ 66368, 10, -4 },
{ 63906, 10, -4 },
{ 80371, 10, -4 },
{ 82834, 10, -4 },
{ 81071, 10, -4 },
{ 73717, 10, -4 },
{ 68942, 10, -4 },
{ 55345, 10, -4 },
{ 32671, 10, -4 },
{ 6073, 10, -3 },
{ 23356, 10, -4 },
{ 46056, 10, -4 },
{ 32671, 10, -4 },
{ 6073, 10, -3 },
{ 13834, 10, -4 },
{ 36534, 10, -4 },
{ 20423, 10, -4 },
{ 34941, 10, -4 },
{ 32671, 10, -4 },
{ 41141, 10, -4 }
},
y {
{ 8537, 10, -4 },
{ 5447, 10, -4 },
{ 16627, 10, -4 },
{ -4846, 10, -4 },
{ -37852, 10, -4 },
{ 11627, 10, -4 },
{ 17536, 10, -4 },
{ 8026, 10, -4 },
{ 8537, 10, -4 },
{ 14415, 10, -4 },
{ -974, 10, -4 },
{ -974, 10, -4 },
{ 21408, 10, -4 },
{ 4936, 10, -4 },
{ 281, 10, -2 },
{ 8026, 10, -4 },
{ 37881, 10, -4 },
{ 2148, 10, -4 },
{ 17536, 10, -4 },
{ -7852, 10, -4 },
{ 25626, 10, -4 },
{ -12852, 10, -4 },
{ -12852, 10, -4 },
{ 24581, 10, -4 },
{ 34762, 10, -4 },
{ -22852, 10, -4 },
{ -22852, 10, -4 },
{ -27852, 10, -4 },
{ 32671, 10, -4 },
{ 42852, 10, -4 },
{ 41807, 10, -4 },
{ -42852, 10, -4 },
{ 1466, 10, -3 },
{ 19022, 10, -4 },
{ 19022, 10, -4 },
{ -2263, 10, -4 },
{ -714, 10, -3 },
{ -714, 10, -3 },
{ -2263, 10, -4 },
{ 26666, 10, -4 },
{ 19086, 10, -4 },
{ 22842, 10, -4 },
{ 30422, 10, -4 },
{ 3917, 10, -3 },
{ 43946, 10, -4 },
{ 36592, 10, -4 },
{ 22552, 10, -4 },
{ -9752, 10, -4 },
{ -9752, 10, -4 },
{ 18917, 10, -4 },
{ 3541, 10, -3 },
{ -25952, 10, -4 },
{ -25952, 10, -4 },
{ 32023, 10, -4 },
{ 48516, 10, -4 },
{ 46823, 10, -4 },
{ -37483, 10, -4 },
{ -45952, 10, -4 },
{ -48222, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
16,
16,
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
29,
30
},
aid2 {
8,
19,
18,
6,
18,
19,
22,
23,
24,
25,
26,
27,
29,
30,
28,
28,
31,
31
}
}
}
}
}
},
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 { 726, 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 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 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 '00000371E07B38004000000000000000000000000001624000003060
0000000000000001D000001E04080000000C2CC5DE06BEC69308040AAA0335775470D20C2035A2
101898212E6CD80C26FAE4F1DB84B5A864CE11E8E9C798D8E18E20000000000000004000000000
000000000000000000'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-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-N-p
ropyl-pyrazole-4-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-(1,1-dioxo-3-thiolanyl)-3-(4-methoxyphenyl)-1-phenyl-N-p
ropyl-4-pyrazolecarboxamide"
},
{
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-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)-1-phe
nyl-N-propylpyrazole-4-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-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-N-p
ropylpyrazole-4-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-[1,1-bis(oxidanylidene)thiolan-3-yl]-3-(4-methoxyphenyl)
-1-phenyl-N-propyl-pyrazole-4-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-(1,1-diketothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-N-
propyl-pyrazole-4-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/C24H27N3O4S/c1-3-14-26(20-13-15-32(29,30)17-20)24
(28)22-16-27(19-7-5-4-6-8-19)25-23(22)18-9-11-21(31-2)12-10-18/h4-12,16,20H,3,
13-15,17H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FJJSXDMZVJQQKS-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 { 35, 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 "453.17222752"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CN(N=C2C3=CC=C(C=C3)OC)C4=CC=
CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CN(N=C2C3=CC=C(C=C3)OC)C4=CC=
CC=C4"
},
{
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 { 899, 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 "453.17222752"
}
},
count {
heavy-atom 32,
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
}
}
}