PC-Compounds ::= {
{
id {
id cid 60187344
},
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
36,
36,
37,
37,
37,
38,
39,
39,
39
},
aid2 {
20,
59,
22,
26,
37,
34,
39,
9,
13,
18,
15,
16,
22,
14,
19,
51,
9,
10,
11,
12,
40,
41,
14,
17,
15,
42,
43,
16,
44,
45,
14,
20,
46,
47,
48,
49,
50,
19,
21,
24,
52,
53,
23,
54,
55,
25,
56,
27,
26,
57,
28,
29,
26,
58,
30,
31,
32,
60,
33,
61,
35,
62,
36,
63,
34,
64,
34,
65,
38,
66,
38,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 5,
top 20,
bottom 14,
below 46,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 2584, 10, -3 },
{ 126316, 10, -4 },
{ 83015, 10, -4 },
{ 74355, 10, -4 },
{ 56232, 10, -4 },
{ 74355, 10, -4 },
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 74355, 10, -4 },
{ 65695, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 56232, 10, -4 },
{ 91675, 10, -4 },
{ 50396, 10, -4 },
{ 74355, 10, -4 },
{ 52159, 10, -4 },
{ 74355, 10, -4 },
{ 40082, 10, -4 },
{ 100336, 10, -4 },
{ 41869, 10, -4 },
{ 3579, 10, -3 },
{ 83015, 10, -4 },
{ 108996, 10, -4 },
{ 100336, 10, -4 },
{ 91675, 10, -4 },
{ 83015, 10, -4 },
{ 117656, 10, -4 },
{ 108996, 10, -4 },
{ 117656, 10, -4 },
{ 100336, 10, -4 },
{ 91675, 10, -4 },
{ 2, 10, 0 },
{ 100336, 10, -4 },
{ 134977, 10, -4 },
{ 85136, 10, -4 },
{ 89121, 10, -4 },
{ 63574, 10, -4 },
{ 59589, 10, -4 },
{ 89121, 10, -4 },
{ 85136, 10, -4 },
{ 79724, 10, -4 },
{ 59589, 10, -4 },
{ 63574, 10, -4 },
{ 85136, 10, -4 },
{ 89121, 10, -4 },
{ 54306, 10, -4 },
{ 95661, 10, -4 },
{ 8769, 10, -3 },
{ 72234, 10, -4 },
{ 68249, 10, -4 },
{ 55857, 10, -4 },
{ 36501, 10, -4 },
{ 39364, 10, -4 },
{ 83015, 10, -4 },
{ 108996, 10, -4 },
{ 94966, 10, -4 },
{ 91675, 10, -4 },
{ 77646, 10, -4 },
{ 123026, 10, -4 },
{ 108996, 10, -4 },
{ 105705, 10, -4 },
{ 91675, 10, -4 },
{ 25033, 10, -4 },
{ 16379, 10, -4 },
{ 14967, 10, -4 },
{ 105705, 10, -4 },
{ 138077, 10, -4 },
{ 140346, 10, -4 },
{ 131877, 10, -4 }
},
y {
{ 394, 10, -2 },
{ -306, 10, -2 },
{ 3064, 10, -4 },
{ 44, 10, -2 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ 22447, 10, -4 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 244, 10, -2 },
{ 194, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 6353, 10, -4 },
{ 244, 10, -2 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ -3167, 10, -4 },
{ -256, 10, -2 },
{ 13486, 10, -4 },
{ 194, 10, -2 },
{ -432, 10, -3 },
{ 4062, 10, -4 },
{ -306, 10, -2 },
{ 244, 10, -2 },
{ 94, 10, -2 },
{ -256, 10, -2 },
{ -406, 10, -2 },
{ 194, 10, -2 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ -306, 10, -2 },
{ -456, 10, -2 },
{ 11182, 10, -4 },
{ -406, 10, -2 },
{ 94, 10, -2 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ -1677, 10, -4 },
{ 5226, 10, -4 },
{ 275, 10, -2 },
{ -9523, 10, -4 },
{ -16426, 10, -4 },
{ -16426, 10, -4 },
{ -9523, 10, -4 },
{ 2834, 10, -3 },
{ 2915, 10, -3 },
{ 2915, 10, -3 },
{ 40226, 10, -4 },
{ 33323, 10, -4 },
{ -8144, 10, -4 },
{ 18546, 10, -4 },
{ -9991, 10, -4 },
{ 456, 10, -2 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -194, 10, -2 },
{ -437, 10, -2 },
{ 225, 10, -2 },
{ -18, 10, -2 },
{ -275, 10, -2 },
{ -518, 10, -2 },
{ 14802, 10, -4 },
{ 16215, 10, -4 },
{ 7561, 10, -4 },
{ -437, 10, -2 },
{ 4031, 10, -4 },
{ 125, 10, -2 },
{ 14769, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
10,
13,
17,
17,
19,
21,
23,
24,
24,
25,
27,
27,
28,
29,
30,
31,
32,
33,
35,
36
},
aid2 {
14,
19,
14,
17,
20,
19,
21,
23,
25,
26,
28,
29,
26,
30,
31,
32,
33,
35,
36,
34,
34,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 818, 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 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 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 '00000371F07F38000000000000000000000000000001600000003C78
C102000000005801F400001E00100800000E2CE19E0632C6F3C99600A803257254008288202522
200899213E6CD80E76F2C4B59B94712866D619D8E98798D8F38FA0000002000200004000000400
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 "[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)meth
yl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
'-yl]-phenyl-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 "[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)meth
yl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]yl]-phenylmethanone"
},
{
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 "[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphen
yl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine
]-1'-yl]-phenylmethanone"
},
{
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 "[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)meth
yl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
'-yl]-phenylmethanone"
},
{
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 "[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)meth
yl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
'-yl]-phenyl-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 "[(1R)-7-methoxy-1-methylol-2-p-anisyl-spiro[3,9-dihydro-1H
-beta-carboline-4,4'-piperidine]-1'-yl]-phenyl-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/C32H35N3O4/c1-38-24-10-8-22(9-11-24)19-35-21-32(1
4-16-34(17-15-32)31(37)23-6-4-3-5-7-23)29-26-13-12-25(39-2)18-27(26)33-30(29)2
8(35)20-36/h3-13,18,28,33,36H,14-17,19-21H2,1-2H3/t28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FZBWYXDJFFMPIY-NDEPHWFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "525.26275661"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H35N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.6"
},
{
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=C(C=C1)CN2CC3(CCN(CC3)C(=O)C4=CC=CC=C4)C5=C(C2CO)N
C6=C5C=CC(=C6)OC"
},
{
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=C(C=C1)CN2CC3(CCN(CC3)C(=O)C4=CC=CC=C4)C5=C([C@@H]
2CO)NC6=C5C=CC(=C6)OC"
},
{
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 { 78, 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 "525.26275661"
}
},
count {
heavy-atom 39,
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
}
}
}