PC-Compounds ::= {
{
id {
id cid 24180126
},
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
},
element {
s,
o,
o,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
14,
15,
8,
44,
24,
9,
10,
12,
13,
15,
16,
15,
17,
19,
24,
49,
9,
11,
35,
36,
37,
11,
38,
39,
40,
41,
13,
42,
43,
14,
45,
17,
46,
18,
19,
20,
21,
22,
47,
23,
48,
23,
50,
51,
25,
28,
29,
27,
28,
31,
30,
32,
52,
30,
53,
54,
33,
55,
34,
56,
34,
57,
58
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 11,
below 35,
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
},
conformers {
{
x {
{ 63148, 10, -4 },
{ 2, 10, 0 },
{ 81081, 10, -4 },
{ 35486, 10, -4 },
{ 501, 10, -2 },
{ 63191, 10, -4 },
{ 72421, 10, -4 },
{ 2742, 10, -3 },
{ 26357, 10, -4 },
{ 4219, 10, -3 },
{ 37205, 10, -4 },
{ 37548, 10, -4 },
{ 47053, 10, -4 },
{ 551, 10, -2 },
{ 601, 10, -2 },
{ 4701, 10, -3 },
{ 551, 10, -2 },
{ 551, 10, -2 },
{ 63761, 10, -4 },
{ 4644, 10, -3 },
{ 63761, 10, -4 },
{ 4644, 10, -3 },
{ 551, 10, -2 },
{ 81081, 10, -4 },
{ 89742, 10, -4 },
{ 107062, 10, -4 },
{ 107062, 10, -4 },
{ 98402, 10, -4 },
{ 89742, 10, -4 },
{ 98402, 10, -4 },
{ 116001, 10, -4 },
{ 116001, 10, -4 },
{ 125062, 10, -4 },
{ 125062, 10, -4 },
{ 21628, 10, -4 },
{ 20295, 10, -4 },
{ 24431, 10, -4 },
{ 46331, 10, -4 },
{ 47212, 10, -4 },
{ 42873, 10, -4 },
{ 35299, 10, -4 },
{ 31351, 10, -4 },
{ 36674, 10, -4 },
{ 213, 10, -2 },
{ 551, 10, -2 },
{ 41114, 10, -4 },
{ 41071, 10, -4 },
{ 6913, 10, -3 },
{ 72421, 10, -4 },
{ 41071, 10, -4 },
{ 551, 10, -2 },
{ 98402, 10, -4 },
{ 84372, 10, -4 },
{ 98402, 10, -4 },
{ 11593, 10, -3 },
{ 11593, 10, -3 },
{ 130419, 10, -4 },
{ 130419, 10, -4 }
},
y {
{ 7583, 10, -4 },
{ 41205, 10, -4 },
{ -42268, 10, -4 },
{ 20475, 10, -4 },
{ -1879, 10, -4 },
{ -1139, 10, -3 },
{ -27268, 10, -4 },
{ 34501, 10, -4 },
{ 24558, 10, -4 },
{ 27894, 10, -4 },
{ 36563, 10, -4 },
{ 1069, 10, -3 },
{ 7583, 10, -4 },
{ 13419, 10, -4 },
{ -1879, 10, -4 },
{ -1139, 10, -3 },
{ -17268, 10, -4 },
{ -27268, 10, -4 },
{ -32268, 10, -4 },
{ -32268, 10, -4 },
{ -42268, 10, -4 },
{ -42268, 10, -4 },
{ -47268, 10, -4 },
{ -32268, 10, -4 },
{ -27268, 10, -4 },
{ -27268, 10, -4 },
{ -17268, 10, -4 },
{ -32268, 10, -4 },
{ -17268, 10, -4 },
{ -12268, 10, -4 },
{ -32614, 10, -4 },
{ -11921, 10, -4 },
{ -27476, 10, -4 },
{ -1706, 10, -3 },
{ 32289, 10, -4 },
{ 25857, 10, -4 },
{ 18665, 10, -4 },
{ 2328, 10, -3 },
{ 3153, 10, -3 },
{ 39075, 10, -4 },
{ 42463, 10, -4 },
{ 10484, 10, -4 },
{ 4551, 10, -4 },
{ 47268, 10, -4 },
{ 19619, 10, -4 },
{ -13306, 10, -4 },
{ -29168, 10, -4 },
{ -45368, 10, -4 },
{ -21068, 10, -4 },
{ -45368, 10, -4 },
{ -53468, 10, -4 },
{ -38468, 10, -4 },
{ -14168, 10, -4 },
{ -6068, 10, -4 },
{ -38814, 10, -4 },
{ -5721, 10, -4 },
{ -30596, 10, -4 },
{ -13939, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
5,
6,
6,
8,
13,
16,
18,
18,
19,
20,
21,
22,
25,
25,
26,
26,
26,
27,
27,
29,
31,
32,
33
},
aid2 {
14,
15,
13,
15,
16,
15,
17,
2,
14,
17,
19,
20,
21,
22,
23,
23,
28,
29,
27,
28,
31,
30,
32,
30,
33,
34,
34
}
}
}
}
}
},
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 { 725, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 5
},
{
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 '00000371E07BB000400000000000000000000000000162C580003060
C0000000160000C1F400001E04100800000C1CE5DE06BDD1D7CC1A08AC033577740082F0AD751A
B809D8353874D88A78F2E0DD919461086A9402D8C9A71888C08EC0000200001200008000040000
240000000000000000'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 "N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1
-b]thiazol-6-yl]phenyl]naphthalene-2-carboxamide"
},
{
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 "N-[2-[3-[[(3R)-3-hydroxy-1-pyrrolidinyl]methyl]-6-imidazo[
2,1-b]thiazolyl]phenyl]-2-naphthalenecarboxamide"
},
{
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 "N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]meth
yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]naphthalene-2-carboxamide"
},
{
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 "N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1
-b][1,3]thiazol-6-yl]phenyl]naphthalene-2-carboxamide"
},
{
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 "N-[2-[3-[[(3R)-3-oxidanylpyrrolidin-1-yl]methyl]imidazo[2,
1-b][1,3]thiazol-6-yl]phenyl]naphthalene-2-carboxamide"
},
{
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 "N-[2-[3-[[(3R)-3-hydroxypyrrolidino]methyl]imidazo[2,1-b]t
hiazol-6-yl]phenyl]-2-naphthamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H24N4O2S/c32-22-11-12-30(15-22)14-21-17-34-27-
29-25(16-31(21)27)23-7-3-4-8-24(23)28-26(33)20-10-9-18-5-1-2-6-19(18)13-20/h1-
10,13,16-17,22,32H,11-12,14-15H2,(H,28,33)/t22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MUFSINOSQBMSLE-JOCHJYFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.16199719"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H24N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CC1O)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=CC6=CC=CC=
C6C=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(C[C@@H]1O)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=CC6=C
C=CC=C6C=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 { 981, 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 "468.16199719"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}