PC-Compounds ::= {
{
id {
id cid 16038120
},
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,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
element {
cl,
s,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
30,
30,
30,
31,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42
},
aid2 {
39,
4,
5,
31,
32,
26,
30,
13,
18,
19,
16,
17,
22,
20,
21,
23,
28,
29,
66,
29,
36,
29,
40,
33,
36,
77,
14,
15,
43,
16,
44,
45,
17,
46,
47,
48,
49,
50,
51,
20,
52,
53,
21,
54,
55,
56,
57,
58,
59,
24,
25,
60,
61,
62,
26,
63,
27,
64,
28,
28,
65,
67,
68,
69,
34,
35,
70,
33,
37,
38,
71,
72,
73,
74,
75,
76,
39,
41,
78,
42,
79,
40,
81,
42,
80,
82
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 107942, 10, -4 },
{ 87942, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 92573, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 86182, 10, -4 },
{ 83913, 10, -4 },
{ 92382, 10, -4 },
{ 80622, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 }
},
y {
{ 6, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ -5, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ 1, 10, 0 },
{ -6, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ -231, 10, -2 },
{ -13923, 10, -4 },
{ -20826, 10, -4 },
{ -20826, 10, -4 },
{ -13923, 10, -4 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ -6077, 10, -4 },
{ 826, 10, -4 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ -36077, 10, -4 },
{ -29174, 10, -4 },
{ -43923, 10, -4 },
{ -50826, 10, -4 },
{ -50826, 10, -4 },
{ -43923, 10, -4 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 281, 10, -2 },
{ 431, 10, -2 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 231, 10, -2 },
{ 9631, 10, -4 },
{ 119, 10, -2 },
{ 20369, 10, -4 },
{ 20369, 10, -4 },
{ 119, 10, -2 },
{ 9631, 10, -4 },
{ 338, 10, -2 },
{ 419, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 662, 10, -2 },
{ 662, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
22,
22,
24,
25,
26,
27,
32,
32,
33,
36,
37,
38,
39,
41
},
aid2 {
29,
36,
29,
40,
24,
25,
26,
27,
28,
28,
33,
37,
38,
39,
41,
42,
40,
42
}
}
}
}
}
},
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 { 94, 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 10
},
{
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 9
},
{
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 '00000371F07BB0004400000000000000000000000000000000003C78
B102000000000001D000001E0610000000082EC5D226BFF797C8140AA00036676470C28829312B
B009D83C2F6C988E6EE2E4F9DBD534286ED01BF8E8279050030000008002000011000001000400
002200000000000000'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 "5-chloro-N4-(2-isopropylsulfonylphenyl)-N2-[2-methoxy-4-[4
-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine"
},
{
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 "5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-pip
eridinyl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine"
},
{
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 "5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-y
l)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,
4-diamine"
},
{
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 "5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piper
idin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine"
},
{
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 "5-chloranyl-N2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)pip
eridin-1-yl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine"
},
{
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 "[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]-[2
-methoxy-4-[4-(4-methylpiperazino)piperidino]phenyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)3
3-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-
17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QQWUGDVOUVUTOY-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 { 57, 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 "613.2601870"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H40ClN7O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "614.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4
CCC(CC4)N5CCN(CC5)C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4
CCC(CC4)N5CCN(CC5)C)OC"
},
{
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 { 111, 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 "613.2601870"
}
},
count {
heavy-atom 42,
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
}
}
}