PC-Compounds ::= {
{
id {
id cid 56656256
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
8,
8,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
6,
9,
10,
9,
20,
13,
20,
5,
13,
47,
31,
7,
11,
8,
12,
9,
13,
14,
15,
16,
17,
18,
19,
21,
38,
22,
39,
24,
40,
25,
41,
26,
42,
27,
43,
44,
23,
45,
23,
46,
30,
28,
48,
28,
49,
29,
50,
29,
51,
52,
53,
54,
55,
56,
32,
57,
33,
34,
35,
58,
36,
59,
37,
60,
37,
61,
62
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 4,
right 31,
rtop 32,
rbottom 57,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 72764, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 786, 10, -2 },
{ 72764, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 7587, 10, -3 },
{ 886, 10, -2 },
{ 7587, 10, -3 },
{ 54641, 10, -4 },
{ 69192, 10, -4 },
{ 85655, 10, -4 },
{ 936, 10, -2 },
{ 936, 10, -2 },
{ 69192, 10, -4 },
{ 85655, 10, -4 },
{ 45981, 10, -4 },
{ 72298, 10, -4 },
{ 88762, 10, -4 },
{ 82083, 10, -4 },
{ 1036, 10, -2 },
{ 1036, 10, -2 },
{ 72298, 10, -4 },
{ 88762, 10, -4 },
{ 1086, 10, -2 },
{ 82083, 10, -4 },
{ 8519, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 63125, 10, -4 },
{ 89796, 10, -4 },
{ 905, 10, -2 },
{ 905, 10, -2 },
{ 63125, 10, -4 },
{ 89796, 10, -4 },
{ 40611, 10, -4 },
{ 68158, 10, -4 },
{ 94828, 10, -4 },
{ 6001, 10, -3 },
{ 1067, 10, -2 },
{ 1067, 10, -2 },
{ 68158, 10, -4 },
{ 94828, 10, -4 },
{ 1148, 10, -2 },
{ 84009, 10, -4 },
{ 79297, 10, -4 },
{ 87116, 10, -4 },
{ 91083, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -12513, 10, -4 },
{ -14466, 10, -4 },
{ 534, 10, -4 },
{ 15534, 10, -4 },
{ 20534, 10, -4 },
{ -4466, 10, -4 },
{ 3581, 10, -4 },
{ 534, 10, -4 },
{ -9466, 10, -4 },
{ -22018, 10, -4 },
{ -4466, 10, -4 },
{ 13087, 10, -4 },
{ 5534, 10, -4 },
{ -29462, 10, -4 },
{ -24081, 10, -4 },
{ 4194, 10, -4 },
{ -13126, 10, -4 },
{ 2053, 10, -3 },
{ 15149, 10, -4 },
{ -9466, 10, -4 },
{ -38967, 10, -4 },
{ -33586, 10, -4 },
{ -41029, 10, -4 },
{ 4194, 10, -4 },
{ -13126, 10, -4 },
{ 30035, 10, -4 },
{ 24654, 10, -4 },
{ -4466, 10, -4 },
{ 32097, 10, -4 },
{ -50534, 10, -4 },
{ 30534, 10, -4 },
{ 35534, 10, -4 },
{ 30534, 10, -4 },
{ 45534, 10, -4 },
{ 35534, 10, -4 },
{ 50534, 10, -4 },
{ 45534, 10, -4 },
{ -28183, 10, -4 },
{ -19466, 10, -4 },
{ 9564, 10, -4 },
{ -18496, 10, -4 },
{ 19251, 10, -4 },
{ 10534, 10, -4 },
{ -12566, 10, -4 },
{ -43581, 10, -4 },
{ -34864, 10, -4 },
{ 18634, 10, -4 },
{ 9564, 10, -4 },
{ -18496, 10, -4 },
{ 3465, 10, -3 },
{ 25932, 10, -4 },
{ -4466, 10, -4 },
{ 3799, 10, -3 },
{ -5246, 10, -3 },
{ -56427, 10, -4 },
{ -48608, 10, -4 },
{ 33634, 10, -4 },
{ 24334, 10, -4 },
{ 48634, 10, -4 },
{ 32434, 10, -4 },
{ 56734, 10, -4 },
{ 48634, 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
},
aid1 {
1,
1,
2,
2,
3,
3,
6,
7,
8,
8,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
18,
19,
21,
22,
24,
25,
26,
27,
32,
32,
33,
34,
35,
36
},
aid2 {
6,
9,
9,
20,
13,
20,
7,
8,
9,
13,
14,
15,
16,
17,
18,
19,
21,
22,
24,
25,
26,
27,
23,
23,
28,
28,
29,
29,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 715, 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 4
},
{
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 6
},
{
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 '00000371E07F80000000000000000000000000000001600000003C60
C182000000005801FC00001C00180000000C08C11F0437F0DF6E1000A003366364009284293102
A01DD8202864988828E2C0D9D1842408688802C8C8271080C00E88000000000000001000000000
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-[(E)-benzylideneamino]-5,6-diphenyl-7-(p-tolyl)pyrrolo[2
,3-d]pyrimidin-4-amine"
},
{
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 "7-(4-methylphenyl)-5,6-diphenyl-N-[(E)-(phenylmethylene)am
ino]-4-pyrrolo[2,3-d]pyrimidinamine"
},
{
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-[(E)-benzylideneamino]-7-(4-methylphenyl)-
5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine"
},
{
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-[(E)-benzylideneamino]-7-(4-methylphenyl)-5,6-diphenylpy
rrolo[2,3-d]pyrimidin-4-amine"
},
{
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 "7-(4-methylphenyl)-5,6-diphenyl-N-[(E)-(phenylmethylidene)
amino]pyrrolo[2,3-d]pyrimidin-4-amine"
},
{
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 "[(E)-benzalamino]-[5,6-diphenyl-7-(p-tolyl)pyrrolo[2,3-d]p
yrimidin-4-yl]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/C32H25N5/c1-23-17-19-27(20-18-23)37-30(26-15-9-4-
10-16-26)28(25-13-7-3-8-14-25)29-31(33-22-34-32(29)37)36-35-21-24-11-5-2-6-12-
24/h2-22H,1H3,(H,33,34,36)/b35-21+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FMBOWKPACVZVOT-XICOUIIWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 79, 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 "479.21099582"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H25N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "479.6"
},
{
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=C(C=C1)N2C(=C(C3=C(N=CN=C32)NN=CC4=CC=CC=C4)C5=CC=C
C=C5)C6=CC=CC=C6"
},
{
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=C(C=C1)N2C(=C(C3=C(N=CN=C32)N/N=C/C4=CC=CC=C4)C5=CC
=CC=C5)C6=CC=CC=C6"
},
{
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 { 551, 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 "479.21099582"
}
},
count {
heavy-atom 37,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}