PC-Compounds ::= {
{
id {
id cid 10435654
},
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
},
element {
cl,
cl,
cl,
o,
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,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
23,
23,
24,
24,
25,
25,
26,
26,
28,
29,
29,
30,
30,
31,
31
},
aid2 {
27,
28,
32,
22,
7,
12,
13,
8,
16,
25,
22,
49,
21,
10,
11,
33,
34,
12,
35,
36,
13,
37,
38,
39,
40,
41,
42,
15,
16,
21,
17,
43,
44,
19,
18,
45,
46,
20,
47,
48,
20,
23,
24,
22,
26,
50,
27,
51,
28,
29,
27,
52,
30,
31,
53,
32,
54,
32,
55
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 6451, 10, -3 },
{ 3087, 10, -3 },
{ 87955, 10, -4 },
{ 100162, 10, -4 },
{ 59734, 10, -4 },
{ 9025, 10, -3 },
{ 69517, 10, -4 },
{ 119986, 10, -4 },
{ 116178, 10, -4 },
{ 113882, 10, -4 },
{ 106266, 10, -4 },
{ 10397, 10, -3 },
{ 67384, 10, -4 },
{ 69609, 10, -4 },
{ 58374, 10, -4 },
{ 63374, 10, -4 },
{ 53374, 10, -4 },
{ 49365, 10, -4 },
{ 47139, 10, -4 },
{ 74235, 10, -4 },
{ 84147, 10, -4 },
{ 41839, 10, -4 },
{ 37234, 10, -4 },
{ 52518, 10, -4 },
{ 31862, 10, -4 },
{ 29544, 10, -4 },
{ 54906, 10, -4 },
{ 42915, 10, -4 },
{ 4769, 10, -3 },
{ 35699, 10, -4 },
{ 38086, 10, -4 },
{ 125222, 10, -4 },
{ 124165, 10, -4 },
{ 11592, 10, -3 },
{ 122233, 10, -4 },
{ 119376, 10, -4 },
{ 112006, 10, -4 },
{ 100772, 10, -4 },
{ 108142, 10, -4 },
{ 104228, 10, -4 },
{ 97915, 10, -4 },
{ 75195, 10, -4 },
{ 73475, 10, -4 },
{ 6896, 10, -3 },
{ 61995, 10, -4 },
{ 54754, 10, -4 },
{ 47788, 10, -4 },
{ 87889, 10, -4 },
{ 43288, 10, -4 },
{ 35925, 10, -4 },
{ 27334, 10, -4 },
{ 41434, 10, -4 },
{ 4917, 10, -3 },
{ 29744, 10, -4 }
},
y {
{ 21087, 10, -4 },
{ -21452, 10, -4 },
{ -29723, 10, -4 },
{ 15524, 10, -4 },
{ -318, 10, -4 },
{ -2031, 10, -4 },
{ -1644, 10, -4 },
{ -3797, 10, -4 },
{ 2332, 10, -4 },
{ -6914, 10, -4 },
{ 10253, 10, -4 },
{ -824, 10, -3 },
{ 8928, 10, -4 },
{ 12155, 10, -4 },
{ 21905, 10, -4 },
{ 7817, 10, -4 },
{ 29723, 10, -4 },
{ 29723, 10, -4 },
{ 12155, 10, -4 },
{ 21905, 10, -4 },
{ 4953, 10, -4 },
{ 6278, 10, -4 },
{ 4954, 10, -4 },
{ 25128, 10, -4 },
{ -8954, 10, -4 },
{ 7947, 10, -4 },
{ 18102, 10, -4 },
{ -18664, 10, -4 },
{ -6166, 10, -4 },
{ -25588, 10, -4 },
{ -13089, 10, -4 },
{ -228, 10, -2 },
{ -989, 10, -4 },
{ 6912, 10, -4 },
{ -13109, 10, -4 },
{ -8244, 10, -4 },
{ 13127, 10, -4 },
{ 16163, 10, -4 },
{ -11114, 10, -4 },
{ -14149, 10, -4 },
{ 15123, 10, -4 },
{ 10258, 10, -4 },
{ 19215, 10, -4 },
{ 26752, 10, -4 },
{ 32413, 10, -4 },
{ 35768, 10, -4 },
{ 35768, 10, -4 },
{ 32413, 10, -4 },
{ -7376, 10, -4 },
{ -1074, 10, -4 },
{ 31188, 10, -4 },
{ 3713, 10, -4 },
{ -145, 10, -4 },
{ -31608, 10, -4 },
{ -11361, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
14,
14,
19,
19,
20,
23,
24,
25,
25,
26,
28,
29,
30,
31
},
aid2 {
8,
16,
21,
16,
21,
20,
23,
24,
26,
27,
28,
29,
27,
30,
31,
32,
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 { 663, 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 3
},
{
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 3
},
{
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 '00000371E07BA0000600000000000000000000000001600000003C60
80000600000000B1D000001E02180000000C0AC19E2430C0926A0000AA03257254009204202707
001AB821A866D80860F2C1D7D1C4A508608800C8C9071C88C08E84004020009000100800804001
200020000000000000'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 "12-chloro-3-(2,4-dichlorophenyl)-N-(1-piperidyl)-3,4-diaza
tricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide"
},
{
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 "12-chloro-3-(2,4-dichlorophenyl)-N-(1-piperidinyl)-3,4-dia
zatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide"
},
{
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 "12-chloro-3-(2,4-dichlorophenyl)-N-piperidin-1-yl-3
,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5
-carboxamide"
},
{
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 "12-chloro-3-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-diaz
atricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide"
},
{
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 "12-chloranyl-3-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-d
iazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide"
},
{
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 "12-chloro-3-(2,4-dichlorophenyl)-N-piperidino-3,4-diazatri
cyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(2
4(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14
H,1-6,11-12H2,(H,29,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NCXBPZJQQSNIRA-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 { 7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "488.093744"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H23Cl3N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "489.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=
C5)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=
C5)Cl)Cl"
},
{
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 { 502, 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 "488.093744"
}
},
count {
heavy-atom 32,
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 2
}
}
}