PC-Compounds ::= {
{
id {
id cid 11949652
},
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
},
element {
s,
o,
n,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
20,
21,
17,
9,
13,
14,
11,
12,
41,
15,
16,
18,
17,
19,
20,
8,
18,
24,
23,
10,
12,
31,
11,
32,
33,
17,
34,
35,
36,
15,
37,
38,
16,
39,
40,
42,
43,
44,
45,
22,
21,
46,
47,
48,
49,
50,
51,
23,
52,
25,
26,
27,
53,
54,
55,
28,
56,
29,
57,
30,
58,
30,
59,
60
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 10,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 17,
below 34,
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
},
conformers {
{
x {
{ 21045, 10, -4 },
{ 49839, 10, -4 },
{ 5665, 10, -3 },
{ 6165, 10, -3 },
{ 5665, 10, -3 },
{ 35827, 10, -4 },
{ 4856, 10, -3 },
{ 5165, 10, -3 },
{ 5665, 10, -3 },
{ 4856, 10, -3 },
{ 5165, 10, -3 },
{ 6474, 10, -3 },
{ 6531, 10, -3 },
{ 4799, 10, -3 },
{ 6531, 10, -3 },
{ 4799, 10, -3 },
{ 45772, 10, -4 },
{ 5665, 10, -3 },
{ 29136, 10, -4 },
{ 30827, 10, -4 },
{ 2, 10, 0 },
{ 6474, 10, -3 },
{ 6165, 10, -3 },
{ 39049, 10, -4 },
{ 67528, 10, -4 },
{ 31618, 10, -4 },
{ 3697, 10, -3 },
{ 22107, 10, -4 },
{ 27459, 10, -4 },
{ 20028, 10, -4 },
{ 62174, 10, -4 },
{ 42896, 10, -4 },
{ 4546, 10, -3 },
{ 54465, 10, -4 },
{ 6784, 10, -3 },
{ 70404, 10, -4 },
{ 71416, 10, -4 },
{ 67431, 10, -4 },
{ 45869, 10, -4 },
{ 41884, 10, -4 },
{ 65294, 10, -4 },
{ 67431, 10, -4 },
{ 71416, 10, -4 },
{ 41884, 10, -4 },
{ 45869, 10, -4 },
{ 34151, 10, -4 },
{ 26035, 10, -4 },
{ 28911, 10, -4 },
{ 36491, 10, -4 },
{ 18084, 10, -4 },
{ 13936, 10, -4 },
{ 70636, 10, -4 },
{ 62512, 10, -4 },
{ 71172, 10, -4 },
{ 72544, 10, -4 },
{ 32907, 10, -4 },
{ 41578, 10, -4 },
{ 175, 10, -2 },
{ 2617, 10, -3 },
{ 14131, 10, -4 }
},
y {
{ 31284, 10, -4 },
{ 48046, 10, -4 },
{ 5432, 10, -4 },
{ 30821, 10, -4 },
{ -14568, 10, -4 },
{ 37866, 10, -4 },
{ -30446, 10, -4 },
{ -39956, 10, -4 },
{ 15432, 10, -4 },
{ 2131, 10, -3 },
{ 30821, 10, -4 },
{ 2131, 10, -3 },
{ 432, 10, -4 },
{ 432, 10, -4 },
{ -9568, 10, -4 },
{ -9568, 10, -4 },
{ 38911, 10, -4 },
{ -24568, 10, -4 },
{ 45297, 10, -4 },
{ 29205, 10, -4 },
{ 4123, 10, -3 },
{ -30446, 10, -4 },
{ -39956, 10, -4 },
{ -27355, 10, -4 },
{ -48046, 10, -4 },
{ -34047, 10, -4 },
{ -17574, 10, -4 },
{ -30956, 10, -4 },
{ -14484, 10, -4 },
{ -21175, 10, -4 },
{ 12618, 10, -4 },
{ 23832, 10, -4 },
{ 15941, 10, -4 },
{ 36345, 10, -4 },
{ 15941, 10, -4 },
{ 23832, 10, -4 },
{ -644, 10, -4 },
{ 6258, 10, -4 },
{ 6258, 10, -4 },
{ -644, 10, -4 },
{ 35837, 10, -4 },
{ -15394, 10, -4 },
{ -8491, 10, -4 },
{ -8491, 10, -4 },
{ -15394, 10, -4 },
{ 48941, 10, -4 },
{ 50666, 10, -4 },
{ 23309, 10, -4 },
{ 26684, 10, -4 },
{ 47126, 10, -4 },
{ 39941, 10, -4 },
{ -2853, 10, -3 },
{ -51691, 10, -4 },
{ -53062, 10, -4 },
{ -44402, 10, -4 },
{ -40111, 10, -4 },
{ -13425, 10, -4 },
{ -35105, 10, -4 },
{ -8419, 10, -4 },
{ -19259, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
11,
18,
22,
24,
24,
26,
27,
28,
29
},
aid2 {
8,
18,
23,
3,
17,
22,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 594, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E07BA000400000000000000000000000000162C580003C40
0000000000000001C000001E04180000000828C5D604B3F093C80008AA01277274009204236102
101D98A1B86498886072C0D9F194A408689E02C8C8271C01000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-
yl]pyrrolidin-2-yl]-thiazolidin-3-yl-methanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4S)-4-[4-(5-methyl-2-phenyl-3-pyrazolyl)-1-piperaziny
l]-2-pyrrolidinyl]-(3-thiazolidinyl)methanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl
)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-y
l]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-
yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazino]p
yrrolidin-2-yl]-thiazolidin-3-yl-methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)2
6-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7
-12,14-16H2,1H3/t19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WGRQANOPCQRCME-PMACEKPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.22018078"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H30N6OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NN(C(=C1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCSC4)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC
=CC=C5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 819, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.22018078"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}