PC-Compounds ::= {
{
id {
id cid 5494449
},
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
},
element {
s,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
27,
27,
28,
29,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
26,
27,
14,
14,
20,
47,
15,
16,
19,
17,
18,
21,
19,
26,
25,
26,
25,
30,
56,
10,
30,
32,
58,
12,
13,
14,
34,
13,
35,
36,
37,
38,
17,
39,
40,
18,
41,
42,
43,
44,
45,
46,
22,
23,
24,
48,
49,
50,
25,
51,
28,
52,
29,
53,
28,
29,
54,
55,
31,
32,
57,
33,
59,
60,
61
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 63285, 10, -4 },
{ 106587, 10, -4 },
{ 97926, 10, -4 },
{ 45965, 10, -4 },
{ 45965, 10, -4 },
{ 54625, 10, -4 },
{ 45965, 10, -4 },
{ 28644, 10, -4 },
{ 20554, 10, -4 },
{ 23644, 10, -4 },
{ 115247, 10, -4 },
{ 125247, 10, -4 },
{ 120247, 10, -4 },
{ 106587, 10, -4 },
{ 37304, 10, -4 },
{ 54625, 10, -4 },
{ 37304, 10, -4 },
{ 54625, 10, -4 },
{ 45965, 10, -4 },
{ 89266, 10, -4 },
{ 45965, 10, -4 },
{ 37304, 10, -4 },
{ 89266, 10, -4 },
{ 80606, 10, -4 },
{ 37304, 10, -4 },
{ 54625, 10, -4 },
{ 71946, 10, -4 },
{ 80606, 10, -4 },
{ 71946, 10, -4 },
{ 28644, 10, -4 },
{ 36734, 10, -4 },
{ 33644, 10, -4 },
{ 39522, 10, -4 },
{ 116851, 10, -4 },
{ 126323, 10, -4 },
{ 131073, 10, -4 },
{ 124996, 10, -4 },
{ 115497, 10, -4 },
{ 31199, 10, -4 },
{ 35184, 10, -4 },
{ 56746, 10, -4 },
{ 60731, 10, -4 },
{ 35184, 10, -4 },
{ 31199, 10, -4 },
{ 60731, 10, -4 },
{ 56746, 10, -4 },
{ 97926, 10, -4 },
{ 52165, 10, -4 },
{ 45965, 10, -4 },
{ 39765, 10, -4 },
{ 31935, 10, -4 },
{ 94635, 10, -4 },
{ 80606, 10, -4 },
{ 80606, 10, -4 },
{ 66576, 10, -4 },
{ 23275, 10, -4 },
{ 42631, 10, -4 },
{ 2, 10, 0 },
{ 34506, 10, -4 },
{ 43166, 10, -4 },
{ 44538, 10, -4 }
},
y {
{ -13261, 10, -4 },
{ -8261, 10, -4 },
{ 6739, 10, -4 },
{ 16739, 10, -4 },
{ 36739, 10, -4 },
{ 1739, 10, -4 },
{ -13261, 10, -4 },
{ -13261, 10, -4 },
{ -29139, 10, -4 },
{ -38649, 10, -4 },
{ 6739, 10, -4 },
{ 6739, 10, -4 },
{ 154, 10, -2 },
{ 1739, 10, -4 },
{ 21739, 10, -4 },
{ 21739, 10, -4 },
{ 31739, 10, -4 },
{ 31739, 10, -4 },
{ 6739, 10, -4 },
{ 1739, 10, -4 },
{ 46739, 10, -4 },
{ 1739, 10, -4 },
{ -8261, 10, -4 },
{ 6739, 10, -4 },
{ -8261, 10, -4 },
{ -8261, 10, -4 },
{ -8261, 10, -4 },
{ -13261, 10, -4 },
{ 1739, 10, -4 },
{ -23261, 10, -4 },
{ -29139, 10, -4 },
{ -38649, 10, -4 },
{ -46739, 10, -4 },
{ 751, 10, -4 },
{ 633, 10, -4 },
{ 886, 10, -3 },
{ 19385, 10, -4 },
{ 19385, 10, -4 },
{ 22816, 10, -4 },
{ 15913, 10, -4 },
{ 15913, 10, -4 },
{ 22816, 10, -4 },
{ 37565, 10, -4 },
{ 30663, 10, -4 },
{ 30663, 10, -4 },
{ 37565, 10, -4 },
{ 12939, 10, -4 },
{ 46739, 10, -4 },
{ 52939, 10, -4 },
{ 46739, 10, -4 },
{ 4839, 10, -4 },
{ -11361, 10, -4 },
{ 12939, 10, -4 },
{ -19461, 10, -4 },
{ 4839, 10, -4 },
{ -10161, 10, -4 },
{ -27223, 10, -4 },
{ -43665, 10, -4 },
{ -50384, 10, -4 },
{ -51755, 10, -4 },
{ -43095, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
9,
10,
19,
20,
20,
22,
23,
24,
27,
27,
30,
31
},
aid2 {
19,
26,
25,
26,
10,
30,
32,
22,
23,
24,
25,
28,
29,
28,
29,
31,
32
}
}
}
}
}
},
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 { 65, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BE0004000000000000000000018000001600000003C58
8000000000000001F000001E04180000000D08C1D60433F197EB1008AA012772740092D42B610A
B01DB939386498886872E0D9D194A408789C02C8C8271000000000040000000000000008000000
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 "N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3
-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide"
},
{
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-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-
3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide"
},
{
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-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H
-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide"
},
{
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-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3
-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide"
},
{
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-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3
-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide"
},
{
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-[4-[[4-(4-methylpiperazino)-6-[(5-methyl-1H-pyrazol-3-yl
)amino]pyrimidin-2-yl]thio]phenyl]cyclopropanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11
-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14
,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GCIKSSRWRFVXBI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "464.21067872"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H28N8OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "464.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN
(CC5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN
(CC5)C"
},
{
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 { 127, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "464.21067872"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}