PC-Compounds ::= {
{
id {
id cid 5467324
},
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
},
element {
cl,
o,
o,
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,
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,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
29,
29,
30,
31,
31,
32
},
aid2 {
30,
16,
27,
25,
29,
11,
15,
41,
28,
32,
7,
8,
10,
33,
9,
12,
34,
11,
14,
11,
16,
17,
18,
35,
13,
36,
37,
19,
38,
39,
15,
40,
20,
25,
42,
43,
44,
45,
46,
47,
21,
48,
49,
22,
50,
51,
23,
52,
53,
24,
54,
55,
24,
56,
57,
58,
59,
26,
27,
60,
28,
30,
61,
62,
63,
31,
32,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 10,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 12,
below 34,
parity any,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 11,
right 16,
rtop 25,
rbottom 2,
parity opposite,
type planar
},
planar {
left 27,
ltop 2,
lbottom 26,
right 28,
rtop 5,
rbottom 30,
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,
63,
64,
65
},
conformers {
{
x {
{ 75832, 10, -4 },
{ 66071, 10, -4 },
{ 43449, 10, -4 },
{ 61394, 10, -4 },
{ 86751, 10, -4 },
{ 37187, 10, -4 },
{ 40267, 10, -4 },
{ 45214, 10, -4 },
{ 50207, 10, -4 },
{ 27193, 10, -4 },
{ 53304, 10, -4 },
{ 30322, 10, -4 },
{ 2, 10, 0 },
{ 48304, 10, -4 },
{ 58304, 10, -4 },
{ 56071, 10, -4 },
{ 22867, 10, -4 },
{ 23658, 10, -4 },
{ 21045, 10, -4 },
{ 54236, 10, -4 },
{ 28817, 10, -4 },
{ 44901, 10, -4 },
{ 27252, 10, -4 },
{ 37129, 10, -4 },
{ 52965, 10, -4 },
{ 61045, 10, -4 },
{ 69145, 10, -4 },
{ 7865, 10, -3 },
{ 41353, 10, -4 },
{ 81724, 10, -4 },
{ 91724, 10, -4 },
{ 94831, 10, -4 },
{ 35156, 10, -4 },
{ 3994, 10, -3 },
{ 20997, 10, -4 },
{ 2624, 10, -3 },
{ 31385, 10, -4 },
{ 13869, 10, -4 },
{ 18799, 10, -4 },
{ 4466, 10, -3 },
{ 67291, 10, -4 },
{ 28612, 10, -4 },
{ 20535, 10, -4 },
{ 17122, 10, -4 },
{ 17759, 10, -4 },
{ 21753, 10, -4 },
{ 29558, 10, -4 },
{ 18524, 10, -4 },
{ 14922, 10, -4 },
{ 6036, 10, -3 },
{ 54885, 10, -4 },
{ 31823, 10, -4 },
{ 34679, 10, -4 },
{ 48094, 10, -4 },
{ 40222, 10, -4 },
{ 26282, 10, -4 },
{ 21129, 10, -4 },
{ 35946, 10, -4 },
{ 34608, 10, -4 },
{ 61034, 10, -4 },
{ 3529, 10, -3 },
{ 40053, 10, -4 },
{ 47415, 10, -4 },
{ 9536, 10, -3 },
{ 10073, 10, -3 }
},
y {
{ -37945, 10, -4 },
{ -7727, 10, -4 },
{ -20288, 10, -4 },
{ 15715, 10, -4 },
{ -14485, 10, -4 },
{ 9851, 10, -4 },
{ 4, 10, -2 },
{ 15715, 10, -4 },
{ 391, 10, -4 },
{ 9485, 10, -4 },
{ 9837, 10, -4 },
{ 1445, 10, -4 },
{ 3972, 10, -4 },
{ 25226, 10, -4 },
{ 25226, 10, -4 },
{ -7709, 10, -4 },
{ 2014, 10, -3 },
{ -1458, 10, -4 },
{ 13917, 10, -4 },
{ 34361, 10, -4 },
{ 2021, 10, -3 },
{ 37945, 10, -4 },
{ 30087, 10, -4 },
{ 31652, 10, -4 },
{ -17214, 10, -4 },
{ -23106, 10, -4 },
{ -17242, 10, -4 },
{ -20349, 10, -4 },
{ -30066, 10, -4 },
{ -29865, 10, -4 },
{ -29882, 10, -4 },
{ -20377, 10, -4 },
{ 15709, 10, -4 },
{ -5792, 10, -4 },
{ 9258, 10, -4 },
{ -3222, 10, -4 },
{ 7553, 10, -4 },
{ 4898, 10, -4 },
{ -211, 10, -3 },
{ 30242, 10, -4 },
{ 13799, 10, -4 },
{ 22473, 10, -4 },
{ 25885, 10, -4 },
{ 17808, 10, -4 },
{ 448, 10, -4 },
{ -7358, 10, -4 },
{ -3364, 10, -4 },
{ 19581, 10, -4 },
{ 12947, 10, -4 },
{ 35331, 10, -4 },
{ 40527, 10, -4 },
{ 14788, 10, -4 },
{ 22229, 10, -4 },
{ 43259, 10, -4 },
{ 42012, 10, -4 },
{ 36211, 10, -4 },
{ 29118, 10, -4 },
{ 25566, 10, -4 },
{ 37316, 10, -4 },
{ -29306, 10, -4 },
{ -28766, 10, -4 },
{ -36128, 10, -4 },
{ -31366, 10, -4 },
{ -34904, 10, -4 },
{ -18471, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
7,
8,
8,
14,
16,
25,
26
},
aid2 {
16,
27,
11,
15,
10,
12,
11,
14,
15,
25,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 897, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 2
},
{
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 '00000371F07B30000400000000000000000000000001E20408000000
00000000000000018000001E02100000000D0EC19E06328092C99400A003346344008288202122
200099203064980924E2C0B191861008609000CAE8071080C00E80000000000000000000000000
000001200009000000'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 "(15Z)-15-[(5Z)-5-(3-chloropyrrol-2-ylidene)-3-methoxy-2-fu
rylidene]-13-isopropyl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)-diene"
},
{
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 "(15Z)-15-[(5Z)-5-(3-chloro-2-pyrrolylidene)-3-methoxy-2-fu
ranylidene]-13-propan-2-yl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)-die
ne"
},
{
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 "(15Z)-15-[(5Z)-5-(3-chloropyrrol-2-ylidene)-
3-methoxyfuran-2-ylidene]-13-propan-2-yl-2-azatricyclo[10.2.1.13,14
]hexadeca-1(14),3(16)-diene"
},
{
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 "(15Z)-15-[(5Z)-5-(3-chloropyrrol-2-ylidene)-3-methoxyfuran
-2-ylidene]-13-propan-2-yl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)-die
ne"
},
{
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 "(15Z)-15-[(5Z)-5-(3-chloranylpyrrol-2-ylidene)-3-methoxy-f
uran-2-ylidene]-13-propan-2-yl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)
-diene"
},
{
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 "(15Z)-15-[(5Z)-5-(3-chloropyrrol-2-ylidene)-3-methoxy-2-fu
rylidene]-13-isopropyl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)-diene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H33ClN2O2/c1-16(2)23-18-11-9-7-5-4-6-8-10-17-1
4-19(23)25(30-17)24(18)27-22(31-3)15-21(32-27)26-20(28)12-13-29-26/h12-16,18,2
3,30H,4-11H2,1-3H3/b26-21-,27-24-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XEQIXGXEBJYNMG-OLPWBVPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.2230560"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33ClN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1C2CCCCCCCCC3=CC1=C(C2=C4C(=CC(=C5C(=CC=N5)Cl)O4)OC)
N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1C\2CCCCCCCCC3=CC1=C(/C2=C\4/C(=C/C(=C/5\C(=CC=N5)Cl
)/O4)OC)N3"
},
{
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 { 466, 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 "452.2230560"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}