PC-Compounds ::= {
{
id {
id cid 23647193
},
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
},
element {
cl,
s,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
27,
28,
29,
30,
30,
31,
31
},
aid2 {
32,
29,
32,
16,
8,
28,
10,
12,
13,
9,
16,
41,
17,
18,
21,
24,
10,
11,
33,
34,
35,
12,
36,
37,
38,
39,
14,
15,
40,
42,
43,
44,
45,
46,
47,
17,
19,
20,
22,
20,
48,
23,
24,
49,
50,
25,
51,
26,
52,
27,
26,
53,
54,
28,
55,
29,
30,
31,
56,
32,
57
},
order {
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 11,
bottom 10,
below 33,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 37794, 10, -4 },
{ 93421, 10, -4 },
{ 62458, 10, -4 },
{ 76397, 10, -4 },
{ 93421, 10, -4 },
{ 72585, 10, -4 },
{ 7111, 10, -3 },
{ 88421, 10, -4 },
{ 78476, 10, -4 },
{ 92489, 10, -4 },
{ 85057, 10, -4 },
{ 67262, 10, -4 },
{ 66216, 10, -4 },
{ 59172, 10, -4 },
{ 88421, 10, -4 },
{ 78421, 10, -4 },
{ 63123, 10, -4 },
{ 72585, 10, -4 },
{ 63123, 10, -4 },
{ 75692, 10, -4 },
{ 54463, 10, -4 },
{ 54463, 10, -4 },
{ 69014, 10, -4 },
{ 45803, 10, -4 },
{ 45803, 10, -4 },
{ 59066, 10, -4 },
{ 55015, 10, -4 },
{ 45237, 10, -4 },
{ 41186, 10, -4 },
{ 31238, 10, -4 },
{ 29142, 10, -4 },
{ 85045, 10, -4 },
{ 7231, 10, -3 },
{ 78476, 10, -4 },
{ 97858, 10, -4 },
{ 96133, 10, -4 },
{ 89665, 10, -4 },
{ 81413, 10, -4 },
{ 61598, 10, -4 },
{ 99621, 10, -4 },
{ 72382, 10, -4 },
{ 65568, 10, -4 },
{ 6005, 10, -3 },
{ 55527, 10, -4 },
{ 54156, 10, -4 },
{ 62816, 10, -4 },
{ 74511, 10, -4 },
{ 79518, 10, -4 },
{ 81161, 10, -4 },
{ 54463, 10, -4 },
{ 54463, 10, -4 },
{ 40433, 10, -4 },
{ 40433, 10, -4 },
{ 55957, 10, -4 },
{ 44295, 10, -4 },
{ 27098, 10, -4 }
},
y {
{ -28397, 10, -4 },
{ -27433, 10, -4 },
{ -7566, 10, -4 },
{ -38694, 10, -4 },
{ 29242, 10, -4 },
{ 9755, 10, -4 },
{ -6953, 10, -4 },
{ -33679, 10, -4 },
{ 18415, 10, -4 },
{ 1946, 10, -3 },
{ 2755, 10, -3 },
{ 34242, 10, -4 },
{ 33309, 10, -4 },
{ 43254, 10, -4 },
{ 27431, 10, -4 },
{ 1094, 10, -4 },
{ 1094, 10, -4 },
{ -3906, 10, -4 },
{ 9142, 10, -4 },
{ 6094, 10, -4 },
{ -16458, 10, -4 },
{ -8906, 10, -4 },
{ 11094, 10, -4 },
{ -23901, 10, -4 },
{ -3906, 10, -4 },
{ 6094, 10, -4 },
{ -22873, 10, -4 },
{ -32016, 10, -4 },
{ -34112, 10, -4 },
{ -43254, 10, -4 },
{ -42226, 10, -4 },
{ -32448, 10, -4 },
{ 13215, 10, -4 },
{ 18812, 10, -4 },
{ 1326, 10, -3 },
{ 2445, 10, -3 },
{ 32566, 10, -4 },
{ 3839, 10, -3 },
{ 39258, 10, -4 },
{ 35831, 10, -4 },
{ 9755, 10, -4 },
{ 43902, 10, -4 },
{ 4942, 10, -3 },
{ 42606, 10, -4 },
{ 32447, 10, -4 },
{ 23787, 10, -4 },
{ 22415, 10, -4 },
{ 15035, 10, -4 },
{ -21337, 10, -4 },
{ -13538, 10, -4 },
{ -15106, 10, -4 },
{ 17294, 10, -4 },
{ -7006, 10, -4 },
{ 9194, 10, -4 },
{ -17509, 10, -4 },
{ -48618, 10, -4 },
{ -46841, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
7,
7,
8,
9,
17,
18,
18,
19,
20,
22,
23,
24,
25,
27,
29,
30,
31
},
aid2 {
29,
32,
8,
28,
17,
18,
24,
6,
19,
20,
22,
20,
23,
25,
26,
27,
26,
28,
30,
31,
32
}
}
}
}
}
},
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 { 67, 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 5
},
{
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 6
},
{
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 '00000371E07BB000440000000000000000000000000162C589003000
0000000000005801FE00001E06140000000C2EC1DE2432C5F3DC1008AD03A57256008380A0272F
3068D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89809E00000000000200000000000000
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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-[(3S)-1-
isopropylpyrrolidin-3-yl]indole-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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N-[(3S)
-1-propan-2-yl-3-pyrrolidinyl]-2-indolecarboxamide"
},
{
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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N
-[(3S)-1-propan-2-ylpyrrolidin-3-yl]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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[(
3S)-1-propan-2-ylpyrrolidin-3-yl]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 "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N
-[(3S)-1-propan-2-ylpyrrolidin-3-yl]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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-[(3S)-1-
isopropylpyrrolidin-3-yl]indole-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/C24H25ClN4O2S/c1-15(2)28-10-9-17(13-28)26-24(30)2
0-11-16-5-3-4-6-19(16)29(20)14-18-12-21(31-27-18)22-7-8-23(25)32-22/h3-8,11-12
,15,17H,9-10,13-14H2,1-2H3,(H,26,30)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XDOHRNCCDDHHBW-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "468.1386749"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25ClN4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.0"
},
{
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)N1CCC(C1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S
5)Cl"
},
{
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)N1CC[C@@H](C1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=C
C=C(S5)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 { 915, 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 "468.1386749"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}