PC-Compounds ::= {
{
id {
id cid 51361005
},
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
},
element {
cl,
cl,
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
33
},
aid2 {
31,
32,
14,
18,
52,
23,
9,
14,
15,
10,
22,
23,
13,
20,
44,
11,
13,
34,
11,
12,
35,
36,
37,
14,
18,
38,
16,
17,
39,
40,
17,
19,
41,
42,
21,
43,
20,
24,
25,
45,
46,
47,
48,
49,
50,
27,
26,
51,
28,
53,
28,
54,
29,
30,
55,
32,
56,
31,
57,
33,
33,
58
},
order {
single,
single,
double,
single,
single,
double,
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,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 11,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 14,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 21,
bottom 12,
below 43,
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
},
conformers {
{
x {
{ 652, 10, -2 },
{ 98187, 10, -4 },
{ 8648, 10, -3 },
{ 99622, 10, -4 },
{ 6276, 10, -3 },
{ 69654, 10, -4 },
{ 79253, 10, -4 },
{ 45124, 10, -4 },
{ 62962, 10, -4 },
{ 762, 10, -2 },
{ 66028, 10, -4 },
{ 8317, 10, -3 },
{ 53181, 10, -4 },
{ 79875, 10, -4 },
{ 66564, 10, -4 },
{ 50091, 10, -4 },
{ 56782, 10, -4 },
{ 92959, 10, -4 },
{ 4015, 10, -3 },
{ 37086, 10, -4 },
{ 96086, 10, -4 },
{ 89027, 10, -4 },
{ 72533, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 23191, 10, -4 },
{ 75587, 10, -4 },
{ 2, 10, 0 },
{ 8536, 10, -3 },
{ 68867, 10, -4 },
{ 7192, 10, -3 },
{ 88414, 10, -4 },
{ 81694, 10, -4 },
{ 57226, 10, -4 },
{ 82262, 10, -4 },
{ 59878, 10, -4 },
{ 65748, 10, -4 },
{ 88821, 10, -4 },
{ 72703, 10, -4 },
{ 6678, 10, -3 },
{ 59105, 10, -4 },
{ 51524, 10, -4 },
{ 99029, 10, -4 },
{ 45113, 10, -4 },
{ 90197, 10, -4 },
{ 98024, 10, -4 },
{ 101975, 10, -4 },
{ 87714, 10, -4 },
{ 95086, 10, -4 },
{ 90339, 10, -4 },
{ 35313, 10, -4 },
{ 105691, 10, -4 },
{ 25152, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 89527, 10, -4 },
{ 62808, 10, -4 },
{ 83587, 10, -4 }
},
y {
{ -41171, 10, -4 },
{ -30593, 10, -4 },
{ 34744, 10, -4 },
{ 2277, 10, -3 },
{ -5198, 10, -4 },
{ 29244, 10, -4 },
{ 91, 10, -4 },
{ 18069, 10, -4 },
{ 21812, 10, -4 },
{ 9613, 10, -4 },
{ 11857, 10, -4 },
{ 17354, 10, -4 },
{ 23891, 10, -4 },
{ 27235, 10, -4 },
{ 38754, 10, -4 },
{ 33402, 10, -4 },
{ 40833, 10, -4 },
{ 15312, 10, -4 },
{ 33376, 10, -4 },
{ 23919, 10, -4 },
{ 5814, 10, -4 },
{ -2026, 10, -4 },
{ -7315, 10, -4 },
{ 41171, 10, -4 },
{ 21602, 10, -4 },
{ 39088, 10, -4 },
{ -16837, 10, -4 },
{ 29237, 10, -4 },
{ -18954, 10, -4 },
{ -24243, 10, -4 },
{ -33765, 10, -4 },
{ -28477, 10, -4 },
{ -35882, 10, -4 },
{ 15539, 10, -4 },
{ 8312, 10, -4 },
{ 11073, 10, -4 },
{ 5664, 10, -4 },
{ 23703, 10, -4 },
{ 39617, 10, -4 },
{ 4495, 10, -3 },
{ 46582, 10, -4 },
{ 44119, 10, -4 },
{ 14047, 10, -4 },
{ 11869, 10, -4 },
{ 3875, 10, -4 },
{ -75, 10, -4 },
{ 7752, 10, -4 },
{ -8086, 10, -4 },
{ -3339, 10, -4 },
{ 4033, 10, -4 },
{ 47047, 10, -4 },
{ 21504, 10, -4 },
{ 15682, 10, -4 },
{ 43707, 10, -4 },
{ 27919, 10, -4 },
{ -14363, 10, -4 },
{ -22931, 10, -4 },
{ -41786, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
12,
13,
16,
18,
19,
19,
20,
24,
25,
26,
27,
27,
29,
30,
31,
32
},
aid2 {
13,
20,
34,
7,
38,
16,
19,
4,
20,
24,
25,
26,
28,
28,
29,
30,
32,
31,
33,
33
}
}
}
}
}
},
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 { 759, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
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 '00000371E07B30000600000000000000000000000001600000003C78
81000000000058B1F400001E02100800000D3EE19E2632C0F3C99200A803257254008280202507
200899213866D80870FEC1D79194610866B600C8C98798D9E39E80000020008200000000004001
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,1
2b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methyl-benzamide"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,1
2b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylbenzamide"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo
[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylbenzamide"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,1
2b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylbenzamide"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-2
,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-bis(chloranyl)-N-
methyl-benzamide"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-2,3,6,7,12,
12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-3,5-dichloro-N-methyl-benzam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H25Cl2N3O3/c1-13(31)22-20(29(2)24(32)14-9-15(2
6)11-16(27)10-14)12-21-23-18(7-8-30(21)25(22)33)17-5-3-4-6-19(17)28-23/h3-6,9-
11,13,20-22,28,31H,7-8,12H2,1-2H3/t13-,20-,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KUJXUGQASSDLJW-PXAUIPFGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "485.1272971"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H25Cl2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "486.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C1C(CC2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C)C(=O)C5=CC(=CC(=
C5)Cl)Cl)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]([C@H]1[C@H](C[C@H]2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C
)C(=O)C5=CC(=CC(=C5)Cl)Cl)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 766, 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 "485.1272971"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}