PC-Compounds ::= {
{
id {
id cid 70557377
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
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68,
69,
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71,
72,
73,
74,
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76,
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78,
79,
80,
81,
82
},
element {
cl,
s,
f,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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c,
c,
c,
c,
c,
c,
c,
c,
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h,
h,
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h,
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h,
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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,
4,
4,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
38,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
45,
46,
46,
47,
47,
48,
48,
49,
50,
50,
51
},
aid2 {
37,
5,
6,
17,
30,
49,
21,
22,
36,
42,
10,
20,
26,
16,
19,
59,
31,
64,
20,
35,
24,
35,
31,
45,
39,
45,
20,
23,
24,
17,
52,
53,
54,
55,
21,
23,
25,
22,
56,
57,
27,
28,
58,
29,
29,
60,
32,
33,
28,
61,
62,
63,
65,
66,
67,
34,
37,
68,
38,
69,
39,
40,
70,
37,
38,
71,
41,
43,
72,
44,
73,
46,
74,
75,
44,
76,
77,
78,
47,
48,
49,
79,
50,
80,
51,
51,
81,
82
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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single,
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single,
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single,
single,
double,
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single,
double,
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single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 123832, 10, -4 },
{ 29136, 10, -4 },
{ 166957, 10, -4 },
{ 7101, 10, -3 },
{ 2, 10, 0 },
{ 38271, 10, -4 },
{ 141267, 10, -4 },
{ 106859, 10, -4 },
{ 47215, 10, -4 },
{ 98142, 10, -4 },
{ 116036, 10, -4 },
{ 106975, 10, -4 },
{ 106628, 10, -4 },
{ 97795, 10, -4 },
{ 98036, 10, -4 },
{ 43148, 10, -4 },
{ 33203, 10, -4 },
{ 80715, 10, -4 },
{ 57161, 10, -4 },
{ 106975, 10, -4 },
{ 72055, 10, -4 },
{ 61228, 10, -4 },
{ 89375, 10, -4 },
{ 98036, 10, -4 },
{ 80715, 10, -4 },
{ 115461, 10, -4 },
{ 62919, 10, -4 },
{ 56228, 10, -4 },
{ 89375, 10, -4 },
{ 25068, 10, -4 },
{ 98026, 10, -4 },
{ 115346, 10, -4 },
{ 124179, 10, -4 },
{ 89309, 10, -4 },
{ 116036, 10, -4 },
{ 132665, 10, -4 },
{ 123947, 10, -4 },
{ 132781, 10, -4 },
{ 89193, 10, -4 },
{ 80432, 10, -4 },
{ 80192, 10, -4 },
{ 149984, 10, -4 },
{ 71312, 10, -4 },
{ 71192, 10, -4 },
{ 106512, 10, -4 },
{ 158586, 10, -4 },
{ 15847, 10, -3 },
{ 167304, 10, -4 },
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{ 17579, 10, -3 },
{ 42716, 10, -4 },
{ 49164, 10, -4 },
{ 33635, 10, -4 },
{ 27187, 10, -4 },
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{ 63177, 10, -4 },
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{ 153066, 10, -4 },
{ 167375, 10, -4 },
{ 18131, 10, -3 },
{ 181123, 10, -4 }
},
y {
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{ 22849, 10, -4 },
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{ -14537, 10, -4 },
{ 22849, 10, -4 },
{ -3311, 10, -4 },
{ 17502, 10, -4 },
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{ 5824, 10, -4 },
{ 17849, 10, -4 },
{ 32849, 10, -4 },
{ 32849, 10, -4 },
{ 2403, 10, -4 },
{ 21916, 10, -4 },
{ 14485, 10, -4 },
{ 37849, 10, -4 },
{ -32808, 10, -4 },
{ -7396, 10, -4 },
{ -7596, 10, -4 },
{ 7302, 10, -4 },
{ -12296, 10, -4 },
{ 33057, 10, -4 },
{ -7797, 10, -4 },
{ -12696, 10, -4 },
{ 2203, 10, -4 },
{ -22295, 10, -4 },
{ -6846, 10, -4 },
{ -27538, 10, -4 },
{ -7997, 10, -4 },
{ -11879, 10, -4 },
{ -22295, 10, -4 },
{ -22495, 10, -4 },
{ -13097, 10, -4 },
{ -23096, 10, -4 },
{ -8197, 10, -4 },
{ -28196, 10, -4 },
{ -13297, 10, -4 },
{ -23296, 10, -4 },
{ -19677, 10, -4 },
{ -14992, 10, -4 },
{ -8352, 10, -4 },
{ -13037, 10, -4 },
{ -9496, 10, -4 },
{ -4811, 10, -4 },
{ 11649, 10, -4 },
{ 659, 10, -4 },
{ 35949, 10, -4 },
{ 2798, 10, -3 },
{ 15133, 10, -4 },
{ 44049, 10, -4 },
{ 5765, 10, -4 },
{ -30286, 10, -4 },
{ -38472, 10, -4 },
{ -3533, 10, -3 },
{ -10634, 10, -4 },
{ 13502, 10, -4 },
{ 36178, 10, -4 },
{ 524, 10, -3 },
{ -648, 10, -4 },
{ -33738, 10, -4 },
{ -3294, 10, -4 },
{ -3202, 10, -4 },
{ -8697, 10, -4 },
{ -25354, 10, -4 },
{ -25657, 10, -4 },
{ -26134, 10, -4 },
{ -1998, 10, -4 },
{ -10259, 10, -4 },
{ -26458, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
18,
18,
21,
22,
24,
25,
26,
26,
27,
31,
32,
33,
34,
34,
36,
36,
39,
40,
41,
43,
46,
46,
47,
48,
49,
50
},
aid2 {
21,
22,
20,
35,
24,
35,
31,
45,
39,
45,
20,
23,
24,
23,
25,
27,
28,
29,
29,
32,
33,
28,
34,
37,
38,
39,
40,
37,
38,
41,
43,
44,
44,
47,
48,
49,
50,
51,
51
}
}
}
}
}
},
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 { 121, 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 "2021.05.07"
},
value ival 12
},
{
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 2
},
{
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 13
},
{
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 '00000371E07FB9004400000000000000000000000001200000003C78
C1820000000000B1FE00001F06180000000C0EE5DE2EB7F6F6EA144AA803A6736470C28C293527
F01DF8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004
041000000000000000'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-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]-N-(quinazol
in-4-ylamino)anilino]quinazolin-6-yl]-2-furyl]methyl]-2-methylsulfonyl-ethanam
ine"
},
{
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-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]-N-(4-quinaz
olinylamino)anilino]-6-quinazolinyl]-2-furanyl]methyl]-2-methylsulfonylethanam
ine"
},
{
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-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]-N
-(quinazolin-4-ylamino)anilino]quinazolin-6-yl]furan-2-yl]methyl]-2-methyl
sulfonylethanamine"
},
{
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-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]-N-(quinazol
in-4-ylamino)anilino]quinazolin-6-yl]furan-2-yl]methyl]-2-methylsulfonylethana
mine"
},
{
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-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-
(quinazolin-4-ylamino)amino]quinazolin-6-yl]furan-2-yl]methyl]-2-methylsulfony
l-ethanamine"
},
{
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 "[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-N-(quinazolin-4-ylam
ino)anilino]quinazolin-6-yl]-2-furyl]methyl-(2-mesylethyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C37H31ClFN7O4S/c1-51(47,48)16-15-40-20-28-11-14-3
4(50-28)25-9-12-33-30(18-25)37(44-23-42-33)46(45-36-29-7-2-3-8-32(29)41-22-43-
36)27-10-13-35(31(38)19-27)49-21-24-5-4-6-26(39)17-24/h2-14,17-19,22-23,40H,15
-16,20-21H2,1H3,(H,41,43,45)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JXMDWOUDKUWNQW-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 { 71, 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 "723.1830795"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H31ClFN7O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "724.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N(C4=CC(=C(C
=C4)OCC5=CC(=CC=C5)F)Cl)NC6=NC=NC7=CC=CC=C76"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N(C4=CC(=C(C
=C4)OCC5=CC(=CC=C5)F)Cl)NC6=NC=NC7=CC=CC=C76"
},
{
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 { 144, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "723.1830795"
}
},
count {
heavy-atom 51,
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
}
}
}