PC-Compounds ::= {
{
id {
id cid 57397140
},
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
},
element {
cl,
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
23,
23,
24,
24,
25,
26
},
aid2 {
25,
11,
22,
8,
16,
36,
11,
13,
43,
21,
22,
51,
8,
9,
27,
28,
11,
29,
14,
15,
30,
12,
13,
31,
32,
17,
18,
33,
34,
35,
37,
38,
39,
40,
41,
42,
19,
44,
45,
46,
47,
48,
49,
50,
20,
22,
21,
23,
24,
25,
52,
26,
53,
26,
54
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 7,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
planar {
left 16,
ltop 4,
lbottom 44,
right 19,
rtop 20,
rbottom 22,
parity any,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 84333, 10, -4 },
{ 71279, 10, -4 },
{ 68335, 10, -4 },
{ 87905, 10, -4 },
{ 55443, 10, -4 },
{ 64763, 10, -4 },
{ 71441, 10, -4 },
{ 6787, 10, -3 },
{ 104368, 10, -4 },
{ 81226, 10, -4 },
{ 114153, 10, -4 },
{ 9769, 10, -3 },
{ 61191, 10, -4 },
{ 77654, 10, -4 },
{ 5855, 10, -3 },
{ 120832, 10, -4 },
{ 11726, 10, -3 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 59294, 10, -4 },
{ 60937, 10, -4 },
{ 65374, 10, -4 },
{ 69796, 10, -4 },
{ 99105, 10, -4 },
{ 106681, 10, -4 },
{ 12022, 10, -3 },
{ 102953, 10, -4 },
{ 95377, 10, -4 },
{ 72475, 10, -4 },
{ 65806, 10, -4 },
{ 5705, 10, -3 },
{ 56576, 10, -4 },
{ 78933, 10, -4 },
{ 83721, 10, -4 },
{ 76376, 10, -4 },
{ 85979, 10, -4 },
{ 54409, 10, -4 },
{ 116217, 10, -4 },
{ 124972, 10, -4 },
{ 125446, 10, -4 },
{ 123153, 10, -4 },
{ 119186, 10, -4 },
{ 111367, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -9785, 10, -4 },
{ 20902, 10, -4 },
{ -19785, 10, -4 },
{ -171, 10, -4 },
{ 3954, 10, -4 },
{ -27833, 10, -4 },
{ 16778, 10, -4 },
{ 9335, 10, -4 },
{ 26283, 10, -4 },
{ -1427, 10, -4 },
{ 11397, 10, -4 },
{ 635, 10, -4 },
{ 6016, 10, -4 },
{ 33726, 10, -4 },
{ 28345, 10, -4 },
{ -2233, 10, -4 },
{ -6808, 10, -4 },
{ 1014, 10, -3 },
{ -11738, 10, -4 },
{ -14785, 10, -4 },
{ -24785, 10, -4 },
{ -19785, 10, -4 },
{ -9785, 10, -4 },
{ -29785, 10, -4 },
{ -14785, 10, -4 },
{ -24785, 10, -4 },
{ 19698, 10, -4 },
{ 11899, 10, -4 },
{ 8056, 10, -4 },
{ 32176, 10, -4 },
{ -4703, 10, -4 },
{ -718, 10, -3 },
{ 1914, 10, -4 },
{ 9292, 10, -4 },
{ 11768, 10, -4 },
{ -4785, 10, -4 },
{ 37866, 10, -4 },
{ 3834, 10, -3 },
{ 29585, 10, -4 },
{ 22278, 10, -4 },
{ 29624, 10, -4 },
{ 34412, 10, -4 },
{ -1939, 10, -4 },
{ 2382, 10, -4 },
{ -10949, 10, -4 },
{ -11422, 10, -4 },
{ -2667, 10, -4 },
{ 8214, 10, -4 },
{ 16034, 10, -4 },
{ 12066, 10, -4 },
{ -33726, 10, -4 },
{ -3585, 10, -4 },
{ -35985, 10, -4 },
{ -27885, 10, -4 }
},
style {
annotation {
wedge-up,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
16,
20,
20,
21,
23,
24,
25
},
aid2 {
4,
19,
21,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 533, 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 3
},
{
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 8
},
{
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 '00000371E07B30000400000000000000000000000001600000003000
00000000000058010000001E02100000000D2AC1982432C082C000008802255650008200002107
000888818866C8086032C197B1942008609600C8C8C71C88808E00004020000200000000804000
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 "(2S)-2-[(5-chloro-2-oxo-indolin-3-ylidene)methylamino]-N-i
sopentyl-4-methyl-pentanamide"
},
{
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 "(2S)-2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methylamino]-4-
methyl-N-(3-methylbutyl)pentanamide"
},
{
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 "(2S)-2-[(5-chloro-2-oxo-1H-indol-3-ylidene)m
ethylamino]-4-methyl-N-(3-methylbutyl)pentanamide"
},
{
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 "(2S)-2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methylamino]-4-
methyl-N-(3-methylbutyl)pentanamide"
},
{
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 "(2S)-2-[(5-chloranyl-2-oxidanylidene-1H-indol-3-ylidene)me
thylamino]-4-methyl-N-(3-methylbutyl)pentanamide"
},
{
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 "(2S)-2-[(5-chloro-2-keto-indolin-3-ylidene)methylamino]-N-
isoamyl-4-methyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H28ClN3O2/c1-12(2)7-8-22-20(26)18(9-13(3)4)23-
11-16-15-10-14(21)5-6-17(15)24-19(16)25/h5-6,10-13,18,23H,7-9H2,1-4H3,(H,22,26
)(H,24,25)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZSQPVKASPQTVCH-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "377.1870048"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H28ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.9"
},
{
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)CCNC(=O)C(CC(C)C)NC=C1C2=C(C=CC(=C2)Cl)NC1=O"
},
{
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)CCNC(=O)[C@H](CC(C)C)NC=C1C2=C(C=CC(=C2)Cl)NC1=O"
},
{
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 { 702, 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 "377.1870048"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}