PC-Compounds ::= {
{
id {
id cid 16196986
},
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
},
element {
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,
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,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
14,
15,
14,
17,
16,
28,
59,
16,
19,
45,
22,
26,
50,
22,
27,
9,
10,
11,
33,
10,
34,
35,
36,
37,
12,
13,
38,
14,
39,
40,
15,
41,
42,
16,
18,
43,
44,
20,
21,
22,
46,
47,
23,
48,
24,
49,
25,
51,
25,
52,
28,
27,
29,
30,
53,
54,
31,
55,
32,
56,
32,
57,
58
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 12,
bottom 13,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 2,
below 42,
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,
58,
59
},
conformers {
{
x {
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 116279, 10, -4 },
{ 116279, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 106014, 10, -4 },
{ 114159, 10, -4 },
{ 122385, 10, -4 },
{ 122385, 10, -4 },
{ 114159, 10, -4 },
{ 101869, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 95719, 10, -4 },
{ 85719, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 64519, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 64519, 10, -4 },
{ 88819, 10, -4 },
{ 48709, 10, -4 },
{ 56419, 10, -4 },
{ 80719, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 }
},
y {
{ 17365, 10, -4 },
{ 45, 10, -4 },
{ 43346, 10, -4 },
{ -51917, 10, -4 },
{ 34686, 10, -4 },
{ 51393, 10, -4 },
{ 35298, 10, -4 },
{ 17365, 10, -4 },
{ 12365, 10, -4 },
{ 22365, 10, -4 },
{ 17365, 10, -4 },
{ 8705, 10, -4 },
{ 26025, 10, -4 },
{ 8705, 10, -4 },
{ 26025, 10, -4 },
{ 34686, 10, -4 },
{ -8616, 10, -4 },
{ -17276, 10, -4 },
{ 43346, 10, -4 },
{ -17276, 10, -4 },
{ -25936, 10, -4 },
{ 43346, 10, -4 },
{ -25936, 10, -4 },
{ -34596, 10, -4 },
{ -34596, 10, -4 },
{ 48346, 10, -4 },
{ 38346, 10, -4 },
{ -43257, 10, -4 },
{ 53346, 10, -4 },
{ 33346, 10, -4 },
{ 48346, 10, -4 },
{ 38346, 10, -4 },
{ 23354, 10, -4 },
{ 6539, 10, -4 },
{ 11288, 10, -4 },
{ 23442, 10, -4 },
{ 28191, 10, -4 },
{ 24726, 10, -4 },
{ 2599, 10, -4 },
{ 6584, 10, -4 },
{ 31395, 10, -4 },
{ 3335, 10, -4 },
{ -12601, 10, -4 },
{ -463, 10, -3 },
{ 29316, 10, -4 },
{ 45466, 10, -4 },
{ 49452, 10, -4 },
{ -11907, 10, -4 },
{ -25936, 10, -4 },
{ 57286, 10, -4 },
{ -25936, 10, -4 },
{ -39966, 10, -4 },
{ -39272, 10, -4 },
{ -47242, 10, -4 },
{ 59546, 10, -4 },
{ 27146, 10, -4 },
{ 51446, 10, -4 },
{ 35246, 10, -4 },
{ -57286, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
11,
14,
18,
18,
20,
21,
23,
24,
26,
26,
27,
29,
30,
31
},
aid2 {
22,
26,
22,
27,
38,
2,
20,
21,
23,
24,
25,
25,
27,
29,
30,
31,
32,
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 { 674, 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 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 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 '00000371E07B38000000000000000000000018000001600000003060
8000000000005801F400001E00100800000D0CF19F0731D8B6C99600A8032772740282882DA132
A00999A0787CD89A7EA2C0B99DB770086CD603DCF9A790C0300EC0000000000000208000000000
000040000000000000'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,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4
-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-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 "(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4
-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-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 "(2S,4R)-N-(1H-benzimidazol-2-y
lmethyl)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H<
/I>-pyran-6-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 "(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4
-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-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 "(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-[[4
-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-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 "(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopropyl-2-(4-
methylolbenzyl)oxy-3,4-dihydro-2H-pyran-6-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/C25H27N3O4/c29-14-16-5-7-17(8-6-16)15-31-24-12-19
(18-9-10-18)11-22(32-24)25(30)26-13-23-27-20-3-1-2-4-21(20)28-23/h1-8,11,18-19
,24,29H,9-10,12-15H2,(H,26,30)(H,27,28)/t19-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BYWQTSOBKHONAO-DVECYGJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "433.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1C2CC(OC(=C2)C(=O)NCC3=NC4=CC=CC=C4N3)OCC5=CC=C(C=C5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1[C@H]2C[C@H](OC(=C2)C(=O)NCC3=NC4=CC=CC=C4N3)OCC5=CC=
C(C=C5)CO"
},
{
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 { 965, 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 "433.20015635"
}
},
count {
heavy-atom 32,
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
}
}
}