PC-Compounds ::= {
{
id {
id cid 46902334
},
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
},
element {
cl,
cl,
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,
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,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
31
},
aid2 {
29,
30,
14,
17,
51,
8,
13,
14,
9,
20,
21,
12,
19,
43,
10,
12,
32,
10,
11,
33,
34,
35,
14,
17,
36,
15,
16,
37,
38,
16,
18,
39,
40,
41,
42,
19,
22,
23,
24,
44,
45,
46,
47,
48,
25,
49,
26,
50,
27,
28,
26,
52,
53,
30,
54,
29,
55,
31,
31,
56
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 10,
bottom 12,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 10,
bottom 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 14,
bottom 17,
below 36,
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
},
conformers {
{
x {
{ 98187, 10, -4 },
{ 652, 10, -2 },
{ 8648, 10, -3 },
{ 99622, 10, -4 },
{ 69654, 10, -4 },
{ 79253, 10, -4 },
{ 45124, 10, -4 },
{ 62962, 10, -4 },
{ 762, 10, -2 },
{ 66028, 10, -4 },
{ 8317, 10, -3 },
{ 53181, 10, -4 },
{ 66564, 10, -4 },
{ 79875, 10, -4 },
{ 50091, 10, -4 },
{ 56782, 10, -4 },
{ 92959, 10, -4 },
{ 4015, 10, -3 },
{ 37086, 10, -4 },
{ 72533, 10, -4 },
{ 89027, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 75587, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 68867, 10, -4 },
{ 8536, 10, -3 },
{ 88414, 10, -4 },
{ 7192, 10, -3 },
{ 81694, 10, -4 },
{ 57226, 10, -4 },
{ 82262, 10, -4 },
{ 59878, 10, -4 },
{ 65748, 10, -4 },
{ 85097, 10, -4 },
{ 72703, 10, -4 },
{ 6678, 10, -3 },
{ 59105, 10, -4 },
{ 51524, 10, -4 },
{ 90659, 10, -4 },
{ 9823, 10, -3 },
{ 45113, 10, -4 },
{ 68735, 10, -4 },
{ 67048, 10, -4 },
{ 87714, 10, -4 },
{ 95086, 10, -4 },
{ 90339, 10, -4 },
{ 35313, 10, -4 },
{ 25152, 10, -4 },
{ 105691, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 62808, 10, -4 },
{ 89527, 10, -4 },
{ 83587, 10, -4 }
},
y {
{ -30593, 10, -4 },
{ -41171, 10, -4 },
{ 34744, 10, -4 },
{ 2277, 10, -3 },
{ 29244, 10, -4 },
{ 91, 10, -4 },
{ 18069, 10, -4 },
{ 21812, 10, -4 },
{ 9613, 10, -4 },
{ 11857, 10, -4 },
{ 17354, 10, -4 },
{ 23891, 10, -4 },
{ 38754, 10, -4 },
{ 27235, 10, -4 },
{ 33402, 10, -4 },
{ 40833, 10, -4 },
{ 15312, 10, -4 },
{ 33376, 10, -4 },
{ 23919, 10, -4 },
{ -7315, 10, -4 },
{ -2026, 10, -4 },
{ 41171, 10, -4 },
{ 21602, 10, -4 },
{ -16837, 10, -4 },
{ 39088, 10, -4 },
{ 29237, 10, -4 },
{ -24243, 10, -4 },
{ -18954, 10, -4 },
{ -28477, 10, -4 },
{ -33765, 10, -4 },
{ -35882, 10, -4 },
{ 15539, 10, -4 },
{ 8312, 10, -4 },
{ 11073, 10, -4 },
{ 5664, 10, -4 },
{ 11461, 10, -4 },
{ 39617, 10, -4 },
{ 4495, 10, -3 },
{ 46582, 10, -4 },
{ 44119, 10, -4 },
{ 9555, 10, -4 },
{ 12047, 10, -4 },
{ 11869, 10, -4 },
{ -2415, 10, -4 },
{ -10205, 10, -4 },
{ -8086, 10, -4 },
{ -3339, 10, -4 },
{ 4033, 10, -4 },
{ 47047, 10, -4 },
{ 15682, 10, -4 },
{ 21504, 10, -4 },
{ 43707, 10, -4 },
{ 27919, 10, -4 },
{ -22931, 10, -4 },
{ -14363, 10, -4 },
{ -41786, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
11,
12,
15,
18,
18,
19,
22,
23,
24,
24,
25,
27,
28,
29,
30
},
aid2 {
12,
19,
32,
6,
17,
15,
18,
19,
22,
23,
25,
26,
27,
28,
26,
30,
29,
31,
31
}
}
}
}
}
},
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 { 657, 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 3
},
{
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 '00000371E07B30000600000000000000000000000001600000003C78
81000000000058B1F400001E02100800000D2AE19E2632C0F3C99200A803257254008280202107
200899213866980870FEC1D39194600866B600C8C80798D9E39E80000020008200000000004001
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 "(2S,3R,12bS)-2-[(3,5-dichlorophenyl)methyl-methyl-amino]-3
-(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one"
},
{
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,3R,12bS)-2-[(3,5-dichlorophenyl)methyl-methylamino]-3-
(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one"
},
{
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,3R,12bS)-2-[(3,5-dichlorop
henyl)methyl-methylamino]-3-(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1<
I>H-indolo[2,3-a]quinolizin-4-one"
},
{
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,3R,12bS)-2-[(3,5-dichlorophenyl)methyl-methylamino]-3-
(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one"
},
{
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,3R,12bS)-2-[[3,5-bis(chloranyl)phenyl]methyl-methyl-am
ino]-3-(hydroxymethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-o
ne"
},
{
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,3R,12bS)-2-[(3,5-dichlorobenzyl)-methyl-amino]-3-methy
lol-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H25Cl2N3O2/c1-28(12-14-8-15(25)10-16(26)9-14)2
1-11-22-23-18(17-4-2-3-5-20(17)27-23)6-7-29(22)24(31)19(21)13-30/h2-5,8-10,19,
21-22,27,30H,6-7,11-13H2,1H3/t19-,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YPSDOYLDQXJDKB-BVSLBCMMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "457.1323824"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25Cl2N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "458.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC(=CC(=C1)Cl)Cl)C2CC3C4=C(CCN3C(=O)C2CO)C5=CC=CC=C
5N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC(=CC(=C1)Cl)Cl)[C@H]2C[C@H]3C4=C(CCN3C(=O)[C@H]2C
O)C5=CC=CC=C5N4"
},
{
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 { 596, 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 "457.1323824"
}
},
count {
heavy-atom 31,
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
}
}
}