PC-Compounds ::= {
{
id {
id cid 46902357
},
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
},
element {
cl,
cl,
o,
o,
o,
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,
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,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34
},
aid2 {
32,
33,
15,
19,
53,
24,
10,
15,
16,
11,
23,
24,
14,
21,
45,
24,
29,
57,
12,
14,
35,
12,
13,
36,
37,
38,
15,
19,
39,
17,
18,
40,
41,
18,
20,
42,
43,
22,
44,
21,
25,
26,
46,
47,
48,
49,
50,
51,
27,
52,
28,
54,
28,
55,
56,
30,
31,
33,
58,
32,
59,
34,
34,
60
},
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,
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,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 12,
bottom 14,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 12,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 15,
bottom 19,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 22,
bottom 13,
below 44,
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
},
conformers {
{
x {
{ 426, 10, -2 },
{ 68254, 10, -4 },
{ 8648, 10, -3 },
{ 99622, 10, -4 },
{ 6276, 10, -3 },
{ 69654, 10, -4 },
{ 79253, 10, -4 },
{ 45124, 10, -4 },
{ 75587, 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 },
{ 2, 10, 0 },
{ 68867, 10, -4 },
{ 7192, 10, -3 },
{ 59094, 10, -4 },
{ 52374, 10, -4 },
{ 652, 10, -2 },
{ 55427, 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 },
{ 81646, 10, -4 },
{ 7798, 10, -3 },
{ 572, 10, -2 },
{ 51261, 10, -4 }
},
y {
{ -22654, 10, -4 },
{ -45932, 10, -4 },
{ 39505, 10, -4 },
{ 27531, 10, -4 },
{ -437, 10, -4 },
{ 34005, 10, -4 },
{ 4852, 10, -4 },
{ 2283, 10, -3 },
{ -12076, 10, -4 },
{ 26573, 10, -4 },
{ 14374, 10, -4 },
{ 16618, 10, -4 },
{ 22115, 10, -4 },
{ 28652, 10, -4 },
{ 31996, 10, -4 },
{ 43515, 10, -4 },
{ 38163, 10, -4 },
{ 45594, 10, -4 },
{ 20074, 10, -4 },
{ 38137, 10, -4 },
{ 2868, 10, -3 },
{ 10575, 10, -4 },
{ 2735, 10, -4 },
{ -2554, 10, -4 },
{ 45932, 10, -4 },
{ 26363, 10, -4 },
{ 43849, 10, -4 },
{ 33998, 10, -4 },
{ -19482, 10, -4 },
{ -29004, 10, -4 },
{ -17365, 10, -4 },
{ -24771, 10, -4 },
{ -3641, 10, -3 },
{ -34293, 10, -4 },
{ 20301, 10, -4 },
{ 13074, 10, -4 },
{ 15834, 10, -4 },
{ 10425, 10, -4 },
{ 28465, 10, -4 },
{ 44378, 10, -4 },
{ 49712, 10, -4 },
{ 51343, 10, -4 },
{ 4888, 10, -3 },
{ 18808, 10, -4 },
{ 1663, 10, -3 },
{ 8636, 10, -4 },
{ 4686, 10, -4 },
{ 12514, 10, -4 },
{ -3324, 10, -4 },
{ 1423, 10, -4 },
{ 8795, 10, -4 },
{ 51808, 10, -4 },
{ 26265, 10, -4 },
{ 20443, 10, -4 },
{ 48469, 10, -4 },
{ 3268, 10, -3 },
{ -13389, 10, -4 },
{ -30317, 10, -4 },
{ -11461, 10, -4 },
{ -38884, 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,
10,
11,
13,
14,
17,
19,
20,
20,
21,
25,
26,
27,
29,
29,
30,
31,
32,
33
},
aid2 {
14,
21,
35,
7,
39,
17,
20,
4,
21,
25,
26,
27,
28,
28,
30,
31,
33,
32,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 777, 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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000600000000000000000000000001600000003C78
81000000000058B1F400001E02100800000D3EE19E2633C0F3C99200A803257254008280202107
200899213866988870FEC1D3919460086EB602C8C82798D9E39E80000000028200000000000005
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 "1-[(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-(3,5-dichlorophenyl)-1-methyl-
urea"
},
{
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 "1-[(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-(3,5-dichlorophenyl)-1-methylu
rea"
},
{
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 "1-[(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-(3,5-dichlorophenyl)-1-methylurea"
},
{
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 "1-[(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-(3,5-dichlorophenyl)-1-methylu
rea"
},
{
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 "3-[3,5-bis(chloranyl)phenyl]-1-[(2S,3R,12bS)-3-[(1S)-1-oxi
danylethyl]-4-oxidanylidene-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizi
n-2-yl]-1-methyl-urea"
},
{
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 "1-[(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-(3,5-dichlorophenyl)-1-met
hyl-urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H26Cl2N4O3/c1-13(32)22-20(30(2)25(34)28-16-10-
14(26)9-15(27)11-16)12-21-23-18(7-8-31(21)24(22)33)17-5-3-4-6-19(17)29-23/h3-6
,9-11,13,20-22,29,32H,7-8,12H2,1-2H3,(H,28,34)/t13-,20-,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 "IWVOPHFBMAXHKM-PXAUIPFGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "500.1381961"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H26Cl2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C(CC2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C)C(=O)NC5=CC(=CC(
=C5)Cl)Cl)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)NC5=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 "2021.05.07"
},
value fval { 887, 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 "500.1381961"
}
},
count {
heavy-atom 34,
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
}
}
}