PC-Compounds ::= {
{
id {
id cid 46902354
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
31,
12,
16,
51,
7,
12,
13,
8,
19,
21,
11,
18,
42,
9,
11,
32,
9,
10,
33,
34,
35,
12,
16,
36,
14,
15,
37,
38,
15,
17,
39,
40,
20,
41,
18,
22,
23,
24,
43,
44,
45,
46,
47,
48,
49,
50,
25,
52,
26,
53,
27,
28,
26,
54,
55,
29,
56,
30,
57,
31,
58,
31,
59
},
order {
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 9,
bottom 10,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 12,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 20,
bottom 10,
below 41,
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
},
conformers {
{
x {
{ 84747, 10, -4 },
{ 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 },
{ 79875, 10, -4 },
{ 66564, 10, -4 },
{ 50091, 10, -4 },
{ 56782, 10, -4 },
{ 92959, 10, -4 },
{ 4015, 10, -3 },
{ 37086, 10, -4 },
{ 72533, 10, -4 },
{ 96086, 10, -4 },
{ 89027, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 75587, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 8536, 10, -3 },
{ 68867, 10, -4 },
{ 88414, 10, -4 },
{ 7192, 10, -3 },
{ 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 },
{ 68735, 10, -4 },
{ 67048, 10, -4 },
{ 90197, 10, -4 },
{ 98024, 10, -4 },
{ 101975, 10, -4 },
{ 87714, 10, -4 },
{ 95086, 10, -4 },
{ 90339, 10, -4 },
{ 105691, 10, -4 },
{ 35313, 10, -4 },
{ 25152, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 89527, 10, -4 },
{ 62808, 10, -4 },
{ 94473, 10, -4 },
{ 67754, 10, -4 }
},
y {
{ -43288, 10, -4 },
{ 3686, 10, -3 },
{ 24886, 10, -4 },
{ 3136, 10, -3 },
{ 2207, 10, -4 },
{ 20186, 10, -4 },
{ 23929, 10, -4 },
{ 1173, 10, -3 },
{ 13974, 10, -4 },
{ 19471, 10, -4 },
{ 26008, 10, -4 },
{ 29352, 10, -4 },
{ 40871, 10, -4 },
{ 35519, 10, -4 },
{ 4295, 10, -3 },
{ 17429, 10, -4 },
{ 35493, 10, -4 },
{ 26036, 10, -4 },
{ -5198, 10, -4 },
{ 7931, 10, -4 },
{ 91, 10, -4 },
{ 43288, 10, -4 },
{ 23718, 10, -4 },
{ -14721, 10, -4 },
{ 41204, 10, -4 },
{ 31354, 10, -4 },
{ -16837, 10, -4 },
{ -22126, 10, -4 },
{ -2636, 10, -3 },
{ -31649, 10, -4 },
{ -33765, 10, -4 },
{ 17656, 10, -4 },
{ 10429, 10, -4 },
{ 1319, 10, -3 },
{ 778, 10, -3 },
{ 2582, 10, -3 },
{ 41734, 10, -4 },
{ 47067, 10, -4 },
{ 48699, 10, -4 },
{ 46236, 10, -4 },
{ 16164, 10, -4 },
{ 13986, 10, -4 },
{ -298, 10, -4 },
{ -8088, 10, -4 },
{ 5992, 10, -4 },
{ 2042, 10, -4 },
{ 9869, 10, -4 },
{ -5969, 10, -4 },
{ -1222, 10, -4 },
{ 615, 10, -3 },
{ 23621, 10, -4 },
{ 49164, 10, -4 },
{ 17798, 10, -4 },
{ 45824, 10, -4 },
{ 30036, 10, -4 },
{ -12246, 10, -4 },
{ -20814, 10, -4 },
{ -27672, 10, -4 },
{ -3624, 10, -3 }
},
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 {
6,
6,
7,
8,
10,
11,
14,
16,
17,
17,
18,
22,
23,
24,
24,
25,
27,
28,
29,
30
},
aid2 {
11,
18,
32,
5,
36,
14,
17,
3,
18,
22,
23,
25,
26,
27,
28,
26,
29,
30,
31,
31
}
}
}
}
}
},
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 { 655, 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 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 "2021.10.14"
},
value binary '00000371E07B30000400000000000000000000000001600000003C78
81000000000058B1F400001E02100800000D3EE19E2632C0F3C99200A803257254008280202107
200899213866980870FEC1D39194600866B600C8C80798D9E39E84000000000200000800000000
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 "(2S,3R,12bS)-2-[(4-chlorophenyl)methyl-methyl-amino]-3-[(1
S)-1-hydroxyethyl]-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 "2021.10.14"
},
value sval "(2S,3R,12bS)-2-[(4-chlorophenyl)methyl-methylamino]-3-[(1S
)-1-hydroxyethyl]-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 "2021.10.14"
},
value sval "(2S,3R,12bS)-2-[(4-chloropheny
l)methyl-methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,12,12b-hex
ahydro-1H-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 "2021.10.14"
},
value sval "(2S,3R,12bS)-2-[(4-chlorophenyl)methyl-methylamino]-3-[(1S
)-1-hydroxyethyl]-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 "2021.10.14"
},
value sval "(2S,3R,12bS)-2-[(4-chlorophenyl)methyl-methyl-amino]-3-[(1
S)-1-oxidanylethyl]-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one"
},
{
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 "(2S,3R,12bS)-2-[(4-chlorobenzyl)-methyl-amino]-3-[(1S)-1-h
ydroxyethyl]-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 "2021.10.14"
},
value sval "InChI=1S/C25H28ClN3O2/c1-15(30)23-21(28(2)14-16-7-9-17(26)
10-8-16)13-22-24-19(11-12-29(22)25(23)31)18-5-3-4-6-20(18)27-24/h3-10,15,21-23
,27,30H,11-14H2,1-2H3/t15-,21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PYXDDQSIFBRJLR-OBAATPRFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "437.1870048"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H28ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.0"
},
{
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)CC5=CC=C(C=C5)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
)CC5=CC=C(C=C5)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 { 596, 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 "437.1870048"
}
},
count {
heavy-atom 31,
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
}
}
}