PC-Compounds ::= {
{
id {
id cid 68300183
},
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
},
element {
cl,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
15,
15,
15,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25
},
aid2 {
24,
14,
16,
8,
16,
35,
9,
36,
37,
14,
20,
21,
15,
19,
41,
9,
12,
26,
11,
27,
11,
13,
14,
28,
29,
30,
13,
31,
32,
33,
34,
16,
17,
38,
18,
39,
40,
19,
22,
23,
42,
43,
44,
45,
46,
47,
24,
48,
25,
49,
25,
50
},
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 12,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 8,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 14,
bottom 13,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 16,
bottom 17,
below 38,
parity any,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 121279, 10, -4 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 121279, 10, -4 },
{ 55443, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 106279, 10, -4 },
{ 101279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 116279, 10, -4 },
{ 61279, 10, -4 },
{ 71279, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 131279, 10, -4 },
{ 116279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 83179, 10, -4 },
{ 85079, 10, -4 },
{ 109379, 10, -4 },
{ 107105, 10, -4 },
{ 100202, 10, -4 },
{ 85453, 10, -4 },
{ 92356, 10, -4 },
{ 100202, 10, -4 },
{ 107105, 10, -4 },
{ 73179, 10, -4 },
{ 89379, 10, -4 },
{ 80079, 10, -4 },
{ 64096, 10, -4 },
{ 60817, 10, -4 },
{ 52933, 10, -4 },
{ 57369, 10, -4 },
{ 131279, 10, -4 },
{ 137479, 10, -4 },
{ 131279, 10, -4 },
{ 121648, 10, -4 },
{ 113179, 10, -4 },
{ 11091, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 1295, 10, -4 },
{ -8705, 10, -4 },
{ -17365, 10, -4 },
{ -45, 10, -4 },
{ 17276, 10, -4 },
{ 8616, 10, -4 },
{ -16752, 10, -4 },
{ -45, 10, -4 },
{ 8616, 10, -4 },
{ -45, 10, -4 },
{ 8616, 10, -4 },
{ -8705, 10, -4 },
{ -8705, 10, -4 },
{ -45, 10, -4 },
{ -8705, 10, -4 },
{ -8705, 10, -4 },
{ -657, 10, -4 },
{ -3705, 10, -4 },
{ -13705, 10, -4 },
{ 8616, 10, -4 },
{ 17276, 10, -4 },
{ 1295, 10, -4 },
{ -18705, 10, -4 },
{ -3705, 10, -4 },
{ -13705, 10, -4 },
{ -5414, 10, -4 },
{ 8616, 10, -4 },
{ -5414, 10, -4 },
{ 10736, 10, -4 },
{ 14722, 10, -4 },
{ -10825, 10, -4 },
{ -14811, 10, -4 },
{ -14811, 10, -4 },
{ -10825, 10, -4 },
{ 5325, 10, -4 },
{ 22645, 10, -4 },
{ 17276, 10, -4 },
{ -14228, 10, -4 },
{ 2435, 10, -4 },
{ 5012, 10, -4 },
{ -22645, 10, -4 },
{ 2416, 10, -4 },
{ 8616, 10, -4 },
{ 14816, 10, -4 },
{ 20376, 10, -4 },
{ 22645, 10, -4 },
{ 14176, 10, -4 },
{ 7495, 10, -4 },
{ -24905, 10, -4 },
{ -16805, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
15,
18,
18,
19,
22,
23,
24
},
aid2 {
4,
5,
14,
16,
19,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 515, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000400000000000000000000000001600000003060
00000000000058010000001E02100000000D2AC1982432C083C000008802255250008200002107
00088881886688086032C193B1942008609600C8C8071C89809E0000402000020000100080C000
040040000000000000'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-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-5-c
hloro-indoline-2-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-[(1S,2R,4S)-2-amino-4-[dimethylamino(oxo)methyl]cyclohex
yl]-5-chloro-2,3-dihydro-1H-indole-2-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-[(1S,2R,4S)-2-amino-4-(dimet
hylcarbamoyl)cyclohexyl]-5-chloro-2,3-dihydro-1H-indole-2-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-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-5-c
hloro-2,3-dihydro-1H-indole-2-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-[(1S,2R,4S)-2-azanyl-4-(dimethylcarbamoyl)cyclohexyl]-5-
chloranyl-2,3-dihydro-1H-indole-2-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 "N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-5-c
hloro-indoline-2-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/C18H25ClN4O2/c1-23(2)18(25)10-3-5-15(13(20)8-10)2
2-17(24)16-9-11-7-12(19)4-6-14(11)21-16/h4,6-7,10,13,15-16,21H,3,5,8-9,20H2,1-
2H3,(H,22,24)/t10-,13+,15-,16?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XOBWSFOFODYTHF-FUBYOFLRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "364.1666037"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H25ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1CCC(C(C1)N)NC(=O)C2CC3=C(N2)C=CC(=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)[C@H]1CC[C@@H]([C@@H](C1)N)NC(=O)C2CC3=C(N2)C=CC
(=C3)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 { 875, 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 "364.1666037"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}