PC-Compounds ::= {
{
id {
id cid 18356376
},
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
},
element {
f,
f,
f,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34,
34,
35,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
43,
43,
43,
32,
35,
10,
17,
18,
19,
20,
24,
25,
32,
70,
36,
38,
75,
11,
12,
16,
14,
44,
45,
15,
46,
47,
14,
15,
21,
48,
49,
50,
51,
52,
22,
23,
19,
53,
54,
20,
55,
56,
57,
58,
59,
60,
61,
62,
63,
25,
64,
26,
65,
28,
29,
27,
27,
66,
67,
30,
68,
31,
69,
33,
71,
33,
72,
34,
73,
35,
36,
37,
74,
38,
39,
40,
42,
76,
41,
77,
42,
43,
78
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 23608, 10, -4 },
{ 2, 10, 0 },
{ 33674, 10, -4 },
{ 81263, 10, -4 },
{ 63942, 10, -4 },
{ 117092, 10, -4 },
{ 136788, 10, -4 },
{ 89923, 10, -4 },
{ 63942, 10, -4 },
{ 107243, 10, -4 },
{ 112243, 10, -4 },
{ 97243, 10, -4 },
{ 97243, 10, -4 },
{ 107243, 10, -4 },
{ 92243, 10, -4 },
{ 107243, 10, -4 },
{ 123519, 10, -4 },
{ 120512, 10, -4 },
{ 133367, 10, -4 },
{ 13036, 10, -3 },
{ 92243, 10, -4 },
{ 98583, 10, -4 },
{ 115904, 10, -4 },
{ 146636, 10, -4 },
{ 98583, 10, -4 },
{ 115904, 10, -4 },
{ 107243, 10, -4 },
{ 150056, 10, -4 },
{ 153064, 10, -4 },
{ 159904, 10, -4 },
{ 162912, 10, -4 },
{ 81263, 10, -4 },
{ 166332, 10, -4 },
{ 72602, 10, -4 },
{ 63942, 10, -4 },
{ 72602, 10, -4 },
{ 55282, 10, -4 },
{ 55282, 10, -4 },
{ 46342, 10, -4 },
{ 46342, 10, -4 },
{ 37282, 10, -4 },
{ 37282, 10, -4 },
{ 28641, 10, -4 },
{ 116993, 10, -4 },
{ 116993, 10, -4 },
{ 91417, 10, -4 },
{ 9832, 10, -3 },
{ 100343, 10, -4 },
{ 11307, 10, -3 },
{ 106167, 10, -4 },
{ 87494, 10, -4 },
{ 87494, 10, -4 },
{ 11815, 10, -3 },
{ 12564, 10, -3 },
{ 120512, 10, -4 },
{ 114406, 10, -4 },
{ 133367, 10, -4 },
{ 139473, 10, -4 },
{ 135729, 10, -4 },
{ 128239, 10, -4 },
{ 97613, 10, -4 },
{ 89143, 10, -4 },
{ 86874, 10, -4 },
{ 93214, 10, -4 },
{ 121273, 10, -4 },
{ 121273, 10, -4 },
{ 107243, 10, -4 },
{ 146071, 10, -4 },
{ 150943, 10, -4 },
{ 89923, 10, -4 },
{ 162025, 10, -4 },
{ 166897, 10, -4 },
{ 172438, 10, -4 },
{ 77972, 10, -4 },
{ 63942, 10, -4 },
{ 46414, 10, -4 },
{ 46414, 10, -4 },
{ 31924, 10, -4 }
},
y {
{ -2265, 10, -3 },
{ -36324, 10, -4 },
{ -39932, 10, -4 },
{ -1049, 10, -4 },
{ -1049, 10, -4 },
{ 15687, 10, -4 },
{ 1916, 10, -3 },
{ -16049, 10, -4 },
{ -31049, 10, -4 },
{ 13951, 10, -4 },
{ 22611, 10, -4 },
{ 13951, 10, -4 },
{ 31271, 10, -4 },
{ 31271, 10, -4 },
{ 22611, 10, -4 },
{ 3951, 10, -4 },
{ 8027, 10, -4 },
{ 25084, 10, -4 },
{ 9763, 10, -4 },
{ 26821, 10, -4 },
{ 39932, 10, -4 },
{ -1049, 10, -4 },
{ -1049, 10, -4 },
{ 20897, 10, -4 },
{ -11049, 10, -4 },
{ -11049, 10, -4 },
{ -16049, 10, -4 },
{ 30294, 10, -4 },
{ 13236, 10, -4 },
{ 3203, 10, -3 },
{ 14973, 10, -4 },
{ -11049, 10, -4 },
{ 2437, 10, -3 },
{ -16049, 10, -4 },
{ -11049, 10, -4 },
{ -26049, 10, -4 },
{ -16049, 10, -4 },
{ -26049, 10, -4 },
{ -10703, 10, -4 },
{ -31396, 10, -4 },
{ -26257, 10, -4 },
{ -15841, 10, -4 },
{ -31291, 10, -4 },
{ 18626, 10, -4 },
{ 26596, 10, -4 },
{ 1183, 10, -3 },
{ 7845, 10, -4 },
{ 36641, 10, -4 },
{ 33392, 10, -4 },
{ 37377, 10, -4 },
{ 26596, 10, -4 },
{ 18626, 10, -4 },
{ 4927, 10, -4 },
{ 2201, 10, -4 },
{ 31284, 10, -4 },
{ 26161, 10, -4 },
{ 3563, 10, -4 },
{ 8687, 10, -4 },
{ 29921, 10, -4 },
{ 32647, 10, -4 },
{ 43032, 10, -4 },
{ 45301, 10, -4 },
{ 36832, 10, -4 },
{ 2051, 10, -4 },
{ 2051, 10, -4 },
{ -14149, 10, -4 },
{ -22249, 10, -4 },
{ 35043, 10, -4 },
{ 741, 10, -3 },
{ -22249, 10, -4 },
{ 37856, 10, -4 },
{ 10223, 10, -4 },
{ 25446, 10, -4 },
{ -29149, 10, -4 },
{ -37249, 10, -4 },
{ -4503, 10, -4 },
{ -37595, 10, -4 },
{ -1272, 10, -3 }
},
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
},
aid1 {
9,
9,
16,
16,
22,
23,
24,
24,
25,
26,
28,
29,
30,
31,
34,
34,
35,
37,
37,
38,
39,
40,
41
},
aid2 {
36,
38,
22,
23,
25,
26,
28,
29,
27,
27,
30,
31,
33,
33,
35,
36,
37,
38,
39,
40,
42,
41,
42
}
}
}
}
}
},
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 { 103, 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 8
},
{
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 5
},
{
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 '00000371F07FB1800000000000000000000000000000000000003C60
C1820000000000815000001F00100000000D8CC1981432C083C000008802A55650008200002502
000888810864C808603AC89591942188609400C8C9C71889C09EC0000040000200009000008000
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 "N-[3-[4-methyl-1-(4-phenylpiperazin-1-yl)cyclohexyl]phenyl
]-4-oxo-7-(trifluoromethyl)-1H-quinoline-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 "N-[3-[4-methyl-1-(4-phenyl-1-piperazinyl)cyclohexyl]phenyl
]-4-oxo-7-(trifluoromethyl)-1H-quinoline-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 "N-[3-[4-methyl-1-(4-phenylpiperazin-1-yl)cyclohexyl
]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-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 "N-[3-[4-methyl-1-(4-phenylpiperazin-1-yl)cyclohexyl]phenyl
]-4-oxo-7-(trifluoromethyl)-1H-quinoline-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 "N-[3-[4-methyl-1-(4-phenylpiperazin-1-yl)cyclohexyl]phenyl
]-4-oxidanylidene-7-(trifluoromethyl)-1H-quinoline-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 "4-keto-N-[3-[4-methyl-1-(4-phenylpiperazino)cyclohexyl]phe
nyl]-7-(trifluoromethyl)-1H-quinoline-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/C34H35F3N4O2/c1-23-12-14-33(15-13-23,41-18-16-40(
17-19-41)27-8-3-2-4-9-27)24-6-5-7-26(20-24)39-32(43)29-22-38-30-21-25(34(35,36
)37)10-11-28(30)31(29)42/h2-11,20-23H,12-19H2,1H3,(H,38,42)(H,39,43)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DOTRMYCMPRWSCA-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 { 68, 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 "588.27121086"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H35F3N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC(CC1)(C2=CC(=CC=C2)NC(=O)C3=CNC4=C(C3=O)C=CC(=C4)C(F
)(F)F)N5CCN(CC5)C6=CC=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC(CC1)(C2=CC(=CC=C2)NC(=O)C3=CNC4=C(C3=O)C=CC(=C4)C(F
)(F)F)N5CCN(CC5)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 "2021.05.07"
},
value fval { 647, 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 "588.27121086"
}
},
count {
heavy-atom 43,
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
}
}
}