PC-Compounds ::= {
{
id {
id cid 442105
},
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,
75,
76,
77
},
element {
n,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
9,
15,
24,
10,
16,
26,
9,
17,
50,
10,
18,
51,
22,
29,
36,
22,
32,
68,
8,
9,
11,
13,
10,
12,
14,
40,
41,
15,
42,
43,
16,
44,
45,
17,
21,
18,
23,
46,
47,
48,
49,
20,
30,
20,
22,
25,
27,
28,
31,
52,
53,
33,
54,
55,
56,
57,
29,
58,
59,
60,
61,
62,
32,
35,
31,
63,
64,
65,
34,
66,
67,
37,
34,
69,
70,
38,
71,
72,
73,
74,
39,
75,
39,
76,
77
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 10,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 3,
bottom 7,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 4,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 22,
bottom 25,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 6,
bottom 19,
below 53,
parity clockwise,
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,
75,
76,
77
},
conformers {
{
x {
{ 72154, 10, -4 },
{ 59642, 10, -4 },
{ 61037, 10, -4 },
{ 41222, 10, -4 },
{ 63545, 10, -4 },
{ 46917, 10, -4 },
{ 56037, 10, -4 },
{ 53618, 10, -4 },
{ 64127, 10, -4 },
{ 51198, 10, -4 },
{ 59133, 10, -4 },
{ 63536, 10, -4 },
{ 47947, 10, -4 },
{ 45137, 10, -4 },
{ 69074, 10, -4 },
{ 67251, 10, -4 },
{ 51037, 10, -4 },
{ 37476, 10, -4 },
{ 48984, 10, -4 },
{ 44187, 10, -4 },
{ 37793, 10, -4 },
{ 5378, 10, -3 },
{ 43487, 10, -4 },
{ 8167, 10, -3 },
{ 55825, 10, -4 },
{ 60356, 10, -4 },
{ 39156, 10, -4 },
{ 33982, 10, -4 },
{ 64806, 10, -4 },
{ 27635, 10, -4 },
{ 30763, 10, -4 },
{ 37879, 10, -4 },
{ 33727, 10, -4 },
{ 25747, 10, -4 },
{ 30973, 10, -4 },
{ 7083, 10, -3 },
{ 2833, 10, -3 },
{ 2133, 10, -3 },
{ 2, 10, 0 },
{ 7101, 10, -3 },
{ 49152, 10, -4 },
{ 53071, 10, -4 },
{ 5979, 10, -3 },
{ 69498, 10, -4 },
{ 62472, 10, -4 },
{ 68428, 10, -4 },
{ 75138, 10, -4 },
{ 7072, 10, -3 },
{ 72726, 10, -4 },
{ 64681, 10, -4 },
{ 37936, 10, -4 },
{ 35945, 10, -4 },
{ 57867, 10, -4 },
{ 48283, 10, -4 },
{ 83576, 10, -4 },
{ 8757, 10, -3 },
{ 79764, 10, -4 },
{ 50903, 10, -4 },
{ 59057, 10, -4 },
{ 54172, 10, -4 },
{ 60799, 10, -4 },
{ 66541, 10, -4 },
{ 29851, 10, -4 },
{ 6686, 10, -3 },
{ 70839, 10, -4 },
{ 22931, 10, -4 },
{ 24704, 10, -4 },
{ 48064, 10, -4 },
{ 32674, 10, -4 },
{ 19913, 10, -4 },
{ 31836, 10, -4 },
{ 75077, 10, -4 },
{ 75346, 10, -4 },
{ 66582, 10, -4 },
{ 2761, 10, -3 },
{ 16415, 10, -4 },
{ 14288, 10, -4 }
},
y {
{ -9748, 10, -4 },
{ -34414, 10, -4 },
{ 5626, 10, -4 },
{ -29865, 10, -4 },
{ 29158, 10, -4 },
{ 38296, 10, -4 },
{ -9762, 10, -4 },
{ -19465, 10, -4 },
{ -3885, 10, -4 },
{ -29168, 10, -4 },
{ -19209, 10, -4 },
{ -18798, 10, -4 },
{ -3885, 10, -4 },
{ -14165, 10, -4 },
{ -192, 10, -2 },
{ -28018, 10, -4 },
{ 5626, 10, -4 },
{ -20592, 10, -4 },
{ 22248, 10, -4 },
{ 13473, 10, -4 },
{ -6207, 10, -4 },
{ 31023, 10, -4 },
{ -3881, 10, -4 },
{ -6675, 10, -4 },
{ 15036, 10, -4 },
{ -44389, 10, -4 },
{ 24098, 10, -4 },
{ 11386, 10, -4 },
{ 19297, 10, -4 },
{ -17182, 10, -4 },
{ 148, 10, -3 },
{ 34016, 10, -4 },
{ -243, 10, -4 },
{ -6938, 10, -4 },
{ 17654, 10, -4 },
{ 36008, 10, -4 },
{ 38178, 10, -4 },
{ 21593, 10, -4 },
{ 31924, 10, -4 },
{ 1103, 10, -4 },
{ -37418, 10, -4 },
{ -2051, 10, -3 },
{ -25374, 10, -4 },
{ -17098, 10, -4 },
{ -1269, 10, -3 },
{ -25366, 10, -4 },
{ -20491, 10, -4 },
{ -33157, 10, -4 },
{ -25109, 10, -4 },
{ 10642, 10, -4 },
{ -35123, 10, -4 },
{ -12125, 10, -4 },
{ 38476, 10, -4 },
{ 49, 10, -4 },
{ -12575, 10, -4 },
{ -4769, 10, -4 },
{ -775, 10, -4 },
{ 11265, 10, -4 },
{ 9745, 10, -4 },
{ -44832, 10, -4 },
{ -50573, 10, -4 },
{ -43946, 10, -4 },
{ 1601, 10, -3 },
{ 13448, 10, -4 },
{ 20726, 10, -4 },
{ -21221, 10, -4 },
{ 167, 10, -4 },
{ 44389, 10, -4 },
{ 5867, 10, -4 },
{ -4839, 10, -4 },
{ 11514, 10, -4 },
{ 31492, 10, -4 },
{ 40256, 10, -4 },
{ 40525, 10, -4 },
{ 44335, 10, -4 },
{ 17814, 10, -4 },
{ 34335, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
13,
13,
14,
14,
17,
18,
19,
20,
21,
22,
23,
27,
27,
28,
30,
32,
33,
35,
37,
38
},
aid2 {
11,
12,
40,
41,
17,
21,
18,
23,
20,
30,
20,
28,
31,
53,
33,
32,
35,
31,
34,
37,
34,
38,
39,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 989, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371F07F8000000000000000000000000000000162C58B163060
C0000000162C58015000001C00100000000E08C1180433C083C000008002244240008200002102
00088880086488882022C09191842008689002C8C8271080C00F80000200000200000000040000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,8bR)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo
[2,3-b]indol-8b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]in
dol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,8bR)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo
[2,3-b]indol-8b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]in
dol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,8bR)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8<
I>b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3
a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-t
etrahydropyrrolo[2,3-b]indole"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,8bR)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo
[2,3-b]indol-8b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]in
dol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,8bR)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo
[2,3-b]indol-8b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]in
dol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,8bR)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrol[
2,3-b]indol-8b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrol[2,3-b]indo
l-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrol[2,3-b]indole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(3
1)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-1
4-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/t28-,29+,30-,31-,32-,33+/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DPVWJPVYOXKFRQ-BDMNMGLZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 57, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "518.31579524"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H38N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "518.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C78CCN
(C7NC9=CC=CC=C89)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)C4=C5C(=CC=C4)[C@]6(CCN([C
@H]6N5)C)[C@@]78CCN([C@@H]7NC9=CC=CC=C89)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 458, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "518.31579524"
}
},
count {
heavy-atom 39,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}