PC-Compounds ::= {
{
id {
id cid 60188828
},
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 {
o,
o,
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,
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,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
13,
18,
50,
24,
29,
7,
10,
13,
9,
16,
42,
7,
8,
9,
30,
11,
31,
10,
32,
33,
18,
34,
35,
36,
16,
19,
13,
14,
15,
37,
17,
38,
39,
17,
40,
41,
20,
43,
44,
45,
46,
21,
47,
22,
48,
22,
23,
49,
24,
25,
26,
27,
51,
28,
52,
28,
53,
54,
55,
56,
57
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 8,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 11,
bottom 6,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 18,
bottom 6,
below 34,
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 {
{ 50302, 10, -4 },
{ 73512, 10, -4 },
{ 90954, 10, -4 },
{ 4673, 10, -3 },
{ 73512, 10, -4 },
{ 56192, 10, -4 },
{ 56192, 10, -4 },
{ 4673, 10, -3 },
{ 64852, 10, -4 },
{ 40894, 10, -4 },
{ 64852, 10, -4 },
{ 33838, 10, -4 },
{ 43623, 10, -4 },
{ 28377, 10, -4 },
{ 25461, 10, -4 },
{ 73512, 10, -4 },
{ 2, 10, 0 },
{ 64852, 10, -4 },
{ 64692, 10, -4 },
{ 82613, 10, -4 },
{ 73672, 10, -4 },
{ 82693, 10, -4 },
{ 73634, 10, -4 },
{ 82274, 10, -4 },
{ 64954, 10, -4 },
{ 82236, 10, -4 },
{ 64916, 10, -4 },
{ 73556, 10, -4 },
{ 99595, 10, -4 },
{ 55293, 10, -4 },
{ 55293, 10, -4 },
{ 41356, 10, -4 },
{ 4924, 10, -3 },
{ 70222, 10, -4 },
{ 36285, 10, -4 },
{ 36285, 10, -4 },
{ 34979, 10, -4 },
{ 33571, 10, -4 },
{ 24992, 10, -4 },
{ 20267, 10, -4 },
{ 28847, 10, -4 },
{ 78882, 10, -4 },
{ 16614, 10, -4 },
{ 14806, 10, -4 },
{ 58746, 10, -4 },
{ 62732, 10, -4 },
{ 59287, 10, -4 },
{ 87946, 10, -4 },
{ 88074, 10, -4 },
{ 73512, 10, -4 },
{ 59597, 10, -4 },
{ 87593, 10, -4 },
{ 59534, 10, -4 },
{ 73532, 10, -4 },
{ 102715, 10, -4 },
{ 104952, 10, -4 },
{ 96474, 10, -4 }
},
y {
{ 12749, 10, -4 },
{ -37246, 10, -4 },
{ 23513, 10, -4 },
{ -4199, 10, -4 },
{ -17246, 10, -4 },
{ -17246, 10, -4 },
{ -7246, 10, -4 },
{ -20294, 10, -4 },
{ -22246, 10, -4 },
{ -12246, 10, -4 },
{ -2246, 10, -4 },
{ 7369, 10, -4 },
{ 5306, 10, -4 },
{ 15746, 10, -4 },
{ 1908, 10, -4 },
{ -7246, 10, -4 },
{ 10285, 10, -4 },
{ -32246, 10, -4 },
{ 8169, 10, -4 },
{ -2178, 10, -4 },
{ 13446, 10, -4 },
{ 8238, 10, -4 },
{ 23446, 10, -4 },
{ 2848, 10, -3 },
{ 28413, 10, -4 },
{ 3848, 10, -3 },
{ 38413, 10, -4 },
{ 43446, 10, -4 },
{ 28546, 10, -4 },
{ -25699, 10, -4 },
{ 1206, 10, -4 },
{ -23386, 10, -4 },
{ -25963, 10, -4 },
{ -25346, 10, -4 },
{ -8099, 10, -4 },
{ -16394, 10, -4 },
{ 1274, 10, -4 },
{ 19132, 10, -4 },
{ 2094, 10, -3 },
{ -1478, 10, -4 },
{ -3286, 10, -4 },
{ -20346, 10, -4 },
{ 15479, 10, -4 },
{ 6899, 10, -4 },
{ -3117, 10, -3 },
{ -38072, 10, -4 },
{ 11207, 10, -4 },
{ -534, 10, -3 },
{ 11318, 10, -4 },
{ -43446, 10, -4 },
{ 25292, 10, -4 },
{ 416, 10, -2 },
{ 41492, 10, -4 },
{ 49646, 10, -4 },
{ 23189, 10, -4 },
{ 31667, 10, -4 },
{ 33904, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
11,
11,
16,
19,
20,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
30,
31,
18,
16,
19,
20,
21,
22,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 595, 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 2
},
{
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 4
},
{
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 '00000371E07B30000000000000000000000000006001600000003C60
80000000000058B14000001E00100800000D2CE1980632C683C006008802255250008208002122
000888810E6C880E3632C4F19B84702864D611D8E807B8D0F20E88000200000A00001000040000
140000000000000000'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 "[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutyl-methanone"
},
{
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 "[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone"
},
{
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 "[(3aR,4R,9bR)-4-(hydrox
ymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-
c]quinolin-1-yl]-cyclobutylmethanone"
},
{
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 "[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone"
},
{
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 "[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutyl-methanone"
},
{
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 "[(3aR,4R,9bR)-8-(2-methoxyphenyl)-4-methylol-2,3,3a,4,5,9b
-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutyl-methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H28N2O3/c1-29-22-8-3-2-7-17(22)16-9-10-20-19(1
3-16)23-18(21(14-27)25-20)11-12-26(23)24(28)15-5-4-6-15/h2-3,7-10,13,15,18,21,
23,25,27H,4-6,11-12,14H2,1H3/t18-,21+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HQOAOZDBFVRWJO-RZFNWQHOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "392.20999276"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1C2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)C5CCC5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)
C5CCC5)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 { 618, 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 "392.20999276"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}