PC-Compounds ::= {
{
id {
id cid 60160092
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
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,
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,
2,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
38,
38,
39,
39,
40
},
aid2 {
37,
20,
29,
15,
20,
22,
33,
36,
40,
13,
15,
21,
22,
24,
25,
26,
27,
33,
12,
13,
14,
20,
15,
17,
41,
19,
16,
42,
43,
18,
44,
45,
22,
46,
47,
19,
48,
49,
50,
23,
51,
52,
28,
53,
54,
26,
55,
56,
27,
57,
58,
59,
60,
61,
62,
31,
32,
30,
63,
64,
65,
66,
67,
34,
68,
35,
69,
36,
37,
70,
37,
71,
38,
39,
72,
40,
73,
74
},
order {
single,
single,
single,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 14,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 15,
bottom 17,
below 41,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 72101, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 4232, 10, -3 },
{ 66353, 10, -4 },
{ 65422, 10, -4 },
{ 89306, 10, -4 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 68994, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 52619, 10, -4 },
{ 2, 10, 0 },
{ 49889, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 59674, 10, -4 },
{ 72566, 10, -4 },
{ 56103, 10, -4 },
{ 75673, 10, -4 },
{ 59209, 10, -4 },
{ 62781, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 72566, 10, -4 },
{ 56103, 10, -4 },
{ 72101, 10, -4 },
{ 75673, 10, -4 },
{ 59209, 10, -4 },
{ 81886, 10, -4 },
{ 68994, 10, -4 },
{ 85969, 10, -4 },
{ 95912, 10, -4 },
{ 97975, 10, -4 },
{ 52908, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 2866, 10, -3 },
{ 43751, 10, -4 },
{ 49684, 10, -4 },
{ 65812, 10, -4 },
{ 5988, 10, -3 },
{ 72772, 10, -4 },
{ 78704, 10, -4 },
{ 50633, 10, -4 },
{ 52277, 10, -4 },
{ 81142, 10, -4 },
{ 79498, 10, -4 },
{ 59004, 10, -4 },
{ 53071, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 76707, 10, -4 },
{ 50036, 10, -4 },
{ 81739, 10, -4 },
{ 55069, 10, -4 },
{ 82878, 10, -4 },
{ 100069, 10, -4 },
{ 103634, 10, -4 }
},
y {
{ -63231, 10, -4 },
{ 14405, 10, -4 },
{ -5595, 10, -4 },
{ 18065, 10, -4 },
{ 6576, 10, -4 },
{ 59483, 10, -4 },
{ 47398, 10, -4 },
{ -13643, 10, -4 },
{ 23525, 10, -4 },
{ 42535, 10, -4 },
{ -595, 10, -4 },
{ 2452, 10, -4 },
{ -10595, 10, -4 },
{ 4405, 10, -4 },
{ -5595, 10, -4 },
{ -595, 10, -4 },
{ 11957, 10, -4 },
{ -10595, 10, -4 },
{ -15595, 10, -4 },
{ 9405, 10, -4 },
{ -23148, 10, -4 },
{ 14019, 10, -4 },
{ -2521, 10, -3 },
{ 25587, 10, -4 },
{ 30968, 10, -4 },
{ 35092, 10, -4 },
{ 40473, 10, -4 },
{ -34715, 10, -4 },
{ 24405, 10, -4 },
{ 29405, 10, -4 },
{ -36777, 10, -4 },
{ -42158, 10, -4 },
{ 5204, 10, -3 },
{ -46283, 10, -4 },
{ -51663, 10, -4 },
{ 54102, 10, -4 },
{ -53726, 10, -4 },
{ 63231, 10, -4 },
{ 62168, 10, -4 },
{ 52383, 10, -4 },
{ 3414, 10, -4 },
{ 9154, 10, -4 },
{ 9154, 10, -4 },
{ 5231, 10, -4 },
{ -1672, 10, -4 },
{ 18154, 10, -4 },
{ 12831, 10, -4 },
{ -9519, 10, -4 },
{ -16421, 10, -4 },
{ -21795, 10, -4 },
{ -24021, 10, -4 },
{ -29344, 10, -4 },
{ -24336, 10, -4 },
{ -19013, 10, -4 },
{ 1939, 10, -3 },
{ 24713, 10, -4 },
{ 33888, 10, -4 },
{ 26089, 10, -4 },
{ 32172, 10, -4 },
{ 39971, 10, -4 },
{ 46669, 10, -4 },
{ 41346, 10, -4 },
{ 23328, 10, -4 },
{ 30231, 10, -4 },
{ 34774, 10, -4 },
{ 32505, 10, -4 },
{ 24035, 10, -4 },
{ -32163, 10, -4 },
{ -4088, 10, -3 },
{ -47561, 10, -4 },
{ -56278, 10, -4 },
{ 68606, 10, -4 },
{ 66769, 10, -4 },
{ 49852, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
12,
28,
28,
31,
32,
34,
35,
36,
38,
39
},
aid2 {
36,
40,
20,
17,
31,
32,
34,
35,
37,
37,
38,
39,
40
}
}
}
}
}
},
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 { 1, 10, 3 }
},
{
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 6
},
{
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 0
},
{
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 9
},
{
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 '00000371F07B38000400000000000000000000000001624000003C40
8000000000004001C000001E02000000000F0EE19826320C830004408802ADD2D8028208002427
00088801CE0EC80E663A85B73F973928E6C61198A987BFDFC28F84000000000000000800000000
000000000000000000'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 "ethyl
(3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl
]-2-oxo-ethyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate"
},
{
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 "(3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-[2-furanyl(ox
o)methyl]-1-piperazinyl]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxy
lic acid ethyl ester"
},
{
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 "ethyl
(3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(furan-2-ca
rbonyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-ca
rboxylate"
},
{
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 "ethyl
(3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl
]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate"
},
{
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 "ethyl
(3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(furan-2-ylcarbonyl)piperazin-1-
yl]-2-oxidanylidene-ethyl]-2-oxidanylidene-3,4,5,6-tetrahydroindole-3a-carboxy
late"
},
{
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 "(3S,3aR)-1-[2-(4-chlorophenyl)ethyl]-3-[2-[4-(2-furoyl)pip
erazino]-2-keto-ethyl]-2-keto-3,4,5,6-tetrahydroindole-3a-carboxylic acid
ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H34ClN3O6/c1-2-39-29(38)30-13-4-3-7-25(30)34(1
4-12-21-8-10-22(31)11-9-21)27(36)23(30)20-26(35)32-15-17-33(18-16-32)28(37)24-
6-5-19-40-24/h5-11,19,23H,2-4,12-18,20H2,1H3/t23-,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WABYQTVFFRRKJO-WVXBCFDCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "567.2136135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H34ClN3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12CCCC=C1N(C(=O)C2CC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)
CCC5=CC=C(C=C5)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)[C@@]12CCCC=C1N(C(=O)[C@H]2CC(=O)N3CCN(CC3)C(=O)C4
=CC=CO4)CCC5=CC=C(C=C5)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "567.2136135"
}
},
count {
heavy-atom 40,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}