PC-Compounds ::= {
{
id {
id cid 56588248
},
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
},
element {
br,
cl,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value -1
},
{
aid 11,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
20,
20,
21,
23,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
35,
35,
36,
36,
37,
37,
38,
38
},
aid2 {
39,
34,
22,
24,
11,
11,
17,
19,
44,
16,
22,
45,
21,
23,
47,
19,
52,
53,
26,
15,
17,
20,
14,
16,
40,
41,
18,
23,
19,
22,
42,
43,
24,
21,
25,
26,
28,
27,
46,
29,
30,
48,
32,
31,
49,
33,
50,
35,
36,
31,
51,
54,
34,
55,
34,
56,
37,
57,
38,
58,
39,
59,
39,
60
},
order {
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 89194, 10, -4 },
{ 117509, 10, -4 },
{ 79244, 10, -4 },
{ 102435, 10, -4 },
{ 119634, 10, -4 },
{ 112616, 10, -4 },
{ 75701, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 59809, 10, -4 },
{ 111554, 10, -4 },
{ 85189, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 75673, 10, -4 },
{ 59674, 10, -4 },
{ 85206, 10, -4 },
{ 3732, 10, -3 },
{ 69809, 10, -4 },
{ 93269, 10, -4 },
{ 3732, 10, -3 },
{ 72566, 10, -4 },
{ 52619, 10, -4 },
{ 93306, 10, -4 },
{ 2866, 10, -3 },
{ 102411, 10, -4 },
{ 2866, 10, -3 },
{ 92206, 10, -4 },
{ 92278, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 110491, 10, -4 },
{ 100286, 10, -4 },
{ 109429, 10, -4 },
{ 8315, 10, -3 },
{ 100378, 10, -4 },
{ 82122, 10, -4 },
{ 9935, 10, -3 },
{ 90222, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 73795, 10, -4 },
{ 5864, 10, -3 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 86538, 10, -4 },
{ 14631, 10, -4 },
{ 56718, 10, -4 },
{ 567, 10, -2 },
{ 14631, 10, -4 },
{ 116159, 10, -4 },
{ 99627, 10, -4 },
{ 78128, 10, -4 },
{ 106038, 10, -4 },
{ 76462, 10, -4 },
{ 104373, 10, -4 }
},
y {
{ 56677, 10, -4 },
{ -22542, 10, -4 },
{ -18997, 10, -4 },
{ 12806, 10, -4 },
{ -2656, 10, -4 },
{ 1318, 10, -3 },
{ 14131, 10, -4 },
{ -13616, 10, -4 },
{ -50784, 10, -4 },
{ 6069, 10, -4 },
{ 3236, 10, -4 },
{ 1025, 10, -4 },
{ -25184, 10, -4 },
{ -34689, 10, -4 },
{ -2049, 10, -4 },
{ -23122, 10, -4 },
{ 11025, 10, -4 },
{ -37736, 10, -4 },
{ 6051, 10, -4 },
{ -4867, 10, -4 },
{ -47736, 10, -4 },
{ -11554, 10, -4 },
{ -42736, 10, -4 },
{ 16889, 10, -4 },
{ -32736, 10, -4 },
{ -815, 10, -4 },
{ -52736, 10, -4 },
{ -1481, 10, -3 },
{ 26836, 10, -4 },
{ -37736, 10, -4 },
{ -47736, 10, -4 },
{ -6707, 10, -4 },
{ -20702, 10, -4 },
{ -16651, 10, -4 },
{ 30919, 10, -4 },
{ 327, 10, -2 },
{ 40866, 10, -4 },
{ 42646, 10, -4 },
{ 4673, 10, -3 },
{ -18987, 10, -4 },
{ -2431, 10, -3 },
{ -29318, 10, -4 },
{ -23995, 10, -4 },
{ 20031, 10, -4 },
{ -9002, 10, -4 },
{ -42736, 10, -4 },
{ -56677, 10, -4 },
{ -26536, 10, -4 },
{ -58936, 10, -4 },
{ -17322, 10, -4 },
{ -34636, 10, -4 },
{ 11444, 10, -4 },
{ 705, 10, -4 },
{ -50836, 10, -4 },
{ -4195, 10, -4 },
{ -26867, 10, -4 },
{ 27283, 10, -4 },
{ 30168, 10, -4 },
{ 43397, 10, -4 },
{ 46282, 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
},
aid1 {
7,
7,
9,
9,
12,
12,
14,
14,
15,
18,
18,
20,
20,
21,
25,
26,
27,
28,
29,
29,
30,
32,
33,
35,
36,
37,
38
},
aid2 {
17,
19,
21,
23,
15,
17,
18,
23,
19,
21,
25,
26,
28,
27,
30,
32,
31,
33,
35,
36,
31,
34,
34,
37,
38,
39,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 9, 10, 2 }
},
{
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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB800041000000000000000000000000162C000003060
C000000000005801FC00001E0254000001AC0EC19E243DF0F2D9D000A903B7777700828029B707
2428D9A1B866FA8820FAC1D7B1842188609602C8CBF71C8BC0BE86000000020200000C00000004
040000000000000000'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 "2-amino-5-(4-bromobenzoyl)-4-(4-chloro-2-nitro-phenyl)-N-[
2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
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 "2-amino-5-[(4-bromophenyl)-oxomethyl]-4-(4-chloro-2-nitrop
henyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
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 "2-amino-5-(4-bromobenzoyl)-4-(4-chloro-2-nitrophenyl)-N
-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
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 "2-amino-5-(4-bromobenzoyl)-4-(4-chloro-2-nitrophenyl)-N-[2
-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
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 "2-azanyl-5-(4-bromophenyl)carbonyl-4-(4-chloranyl-2-nitro-
phenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
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 "2-amino-5-(4-bromobenzoyl)-4-(4-chloro-2-nitro-phenyl)-N-[
2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H21BrClN5O4/c29-17-7-5-15(6-8-17)26(36)25-23(2
0-10-9-18(30)13-22(20)35(38)39)24(27(31)34-25)28(37)32-12-11-16-14-33-21-4-2-1
-3-19(16)21/h1-10,13-14,33-34H,11-12,31H2,(H,32,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NSYILTRFSNGQMA-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 { 67, 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 "605.04654"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H21BrClN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=C(NC(=C3C4=C(C=C(C=C4)Cl)[
N+](=O)[O-])C(=O)C5=CC=C(C=C5)Br)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=C(NC(=C3C4=C(C=C(C=C4)Cl)[
N+](=O)[O-])C(=O)C5=CC=C(C=C5)Br)N"
},
{
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 { 15, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.04654"
}
},
count {
heavy-atom 39,
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
}
}
}