PC-Compounds ::= {
{
id {
id cid 11440648
},
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
},
element {
o,
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,
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,
1,
2,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
22,
56,
15,
23,
24,
24,
25,
5,
8,
9,
30,
6,
11,
31,
7,
12,
32,
10,
15,
17,
13,
14,
18,
10,
33,
34,
35,
36,
16,
37,
38,
19,
39,
40,
16,
20,
21,
41,
42,
19,
43,
44,
45,
46,
47,
48,
49,
50,
22,
51,
52,
22,
53,
54,
55,
25,
26,
57,
27,
28,
58,
29,
59,
29,
60,
61
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 11,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 12,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 15,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 14,
bottom 13,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 21,
bottom 20,
below 55,
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,
60,
61
},
conformers {
{
x {
{ 25357, 10, -4 },
{ 91857, 10, -4 },
{ 91857, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 70789, 10, -4 },
{ 8875, 10, -3 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 8875, 10, -3 },
{ 61808, 10, -4 },
{ 79288, 10, -4 },
{ 52945, 10, -4 },
{ 94586, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 101319, 10, -4 },
{ 86021, 10, -4 },
{ 101319, 10, -4 },
{ 109979, 10, -4 },
{ 109979, 10, -4 },
{ 11864, 10, -3 },
{ 11864, 10, -3 },
{ 67337, 10, -4 },
{ 76021, 10, -4 },
{ 79944, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 61832, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 100786, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 2, 10, 0 },
{ 79821, 10, -4 },
{ 109979, 10, -4 },
{ 109979, 10, -4 },
{ 124009, 10, -4 },
{ 124009, 10, -4 }
},
y {
{ -30332, 10, -4 },
{ 12744, 10, -4 },
{ 28838, 10, -4 },
{ -9809, 10, -4 },
{ -14809, 10, -4 },
{ -9809, 10, -4 },
{ 191, 10, -4 },
{ -14877, 10, -4 },
{ 191, 10, -4 },
{ 5191, 10, -4 },
{ -25224, 10, -4 },
{ -12856, 10, -4 },
{ -25294, 10, -4 },
{ -9237, 10, -4 },
{ 3238, 10, -4 },
{ -30502, 10, -4 },
{ 10191, 10, -4 },
{ -4878, 10, -4 },
{ -4809, 10, -4 },
{ -30791, 10, -4 },
{ -14516, 10, -4 },
{ -25366, 10, -4 },
{ 15791, 10, -4 },
{ 20791, 10, -4 },
{ 25791, 10, -4 },
{ 10791, 10, -4 },
{ 30791, 10, -4 },
{ 15791, 10, -4 },
{ 25791, 10, -4 },
{ -6709, 10, -4 },
{ -17868, 10, -4 },
{ -15974, 10, -4 },
{ 6017, 10, -4 },
{ -886, 10, -4 },
{ 994, 10, -3 },
{ 994, 10, -3 },
{ -31028, 10, -4 },
{ -24069, 10, -4 },
{ -18526, 10, -4 },
{ -15949, 10, -4 },
{ -457, 10, -3 },
{ -4416, 10, -4 },
{ -36702, 10, -4 },
{ 10191, 10, -4 },
{ 16391, 10, -4 },
{ 10191, 10, -4 },
{ -4926, 10, -4 },
{ 1322, 10, -4 },
{ -483, 10, -3 },
{ -4809, 10, -4 },
{ -3555, 10, -3 },
{ -3552, 10, -3 },
{ -8663, 10, -4 },
{ -1553, 10, -3 },
{ -31566, 10, -4 },
{ -27212, 10, -4 },
{ 20791, 10, -4 },
{ 4591, 10, -4 },
{ 36991, 10, -4 },
{ 12691, 10, -4 },
{ 28891, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
5,
6,
7,
8,
22,
23,
23,
25,
26,
27,
28
},
aid2 {
23,
24,
24,
25,
9,
11,
12,
17,
18,
1,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 743, 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 2
},
{
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 1
},
{
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 '00000371F07B20000000000000000000000000000001620000003060
C100000000005881F000001E00000800000F1CA1960637D0B70C1200A0032463640082802D3112
A009D8203874988878A2C099919460086CC002C8C82790C0F00F8000000000000020C000040000
200040000000000000'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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7
,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol"
},
{
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,10R,13S)-17-(1-benzimidazolyl)-10,13-dimethyl-2,3,4,7,
8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol"
},
{
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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-1
0,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenant
hren-3-ol"
},
{
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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7
,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol"
},
{
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 "(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7
,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol"
},
{
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,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7
,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-
10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H
,8-9,11-15H2,1-2H3/t18-,19?,20?,21?,25-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PAFKTGFSEFKSQG-BLYLLKCRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "388.251463648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=NC6=CC=CC=C65)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4(C3CC=C4N5C=NC6=CC=CC=C65
)C)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 { 38, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.251463648"
}
},
count {
heavy-atom 29,
atom-chiral 6,
atom-chiral-def 3,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}