PC-Compounds ::= {
{
id {
id cid 67922606
},
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
},
element {
s,
f,
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,
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,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33
},
aid2 {
16,
17,
31,
26,
7,
8,
9,
12,
14,
15,
26,
27,
55,
12,
34,
35,
10,
36,
37,
11,
38,
39,
11,
40,
41,
42,
43,
13,
44,
45,
46,
47,
16,
18,
17,
19,
20,
22,
21,
48,
24,
49,
23,
50,
23,
26,
25,
51,
52,
25,
53,
54,
28,
56,
57,
29,
30,
31,
58,
32,
59,
33,
33,
60,
61
},
order {
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 7,
bottom 13,
below 44,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 116718, 10, -4 },
{ 81923, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 90641, 10, -4 },
{ 38, 10, -1 },
{ 4609, 10, -3 },
{ 2991, 10, -3 },
{ 43, 10, -1 },
{ 33, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 73321, 10, -4 },
{ 29061, 10, -4 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81962, 10, -4 },
{ 99282, 10, -4 },
{ 107961, 10, -4 },
{ 108, 10, -1 },
{ 116602, 10, -4 },
{ 116679, 10, -4 },
{ 125282, 10, -4 },
{ 12532, 10, -3 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 4919, 10, -3 },
{ 51754, 10, -4 },
{ 24246, 10, -4 },
{ 2681, 10, -3 },
{ 49065, 10, -4 },
{ 42352, 10, -4 },
{ 33648, 10, -4 },
{ 26936, 10, -4 },
{ 5203, 10, -3 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 90665, 10, -4 },
{ 103249, 10, -4 },
{ 95278, 10, -4 },
{ 102643, 10, -4 },
{ 116578, 10, -4 },
{ 130639, 10, -4 },
{ 130702, 10, -4 }
},
y {
{ -25382, 10, -4 },
{ -35007, 10, -4 },
{ 486, 10, -3 },
{ 19618, 10, -4 },
{ -5382, 10, -4 },
{ -10107, 10, -4 },
{ 9618, 10, -4 },
{ 25496, 10, -4 },
{ 25496, 10, -4 },
{ 35007, 10, -4 },
{ 35007, 10, -4 },
{ 4618, 10, -4 },
{ 9618, 10, -4 },
{ -10382, 10, -4 },
{ -10382, 10, -4 },
{ -20382, 10, -4 },
{ -20382, 10, -4 },
{ -5035, 10, -4 },
{ -5035, 10, -4 },
{ -25728, 10, -4 },
{ -10174, 10, -4 },
{ -25728, 10, -4 },
{ -2059, 10, -3 },
{ -10174, 10, -4 },
{ -2059, 10, -3 },
{ -514, 10, -3 },
{ -5074, 10, -4 },
{ -1004, 10, -3 },
{ -2004, 10, -3 },
{ -5007, 10, -4 },
{ -25007, 10, -4 },
{ -9973, 10, -4 },
{ -19973, 10, -4 },
{ 10695, 10, -4 },
{ 3792, 10, -4 },
{ 20127, 10, -4 },
{ 28018, 10, -4 },
{ 28018, 10, -4 },
{ 20127, 10, -4 },
{ 36296, 10, -4 },
{ 41173, 10, -4 },
{ 41173, 10, -4 },
{ 36296, 10, -4 },
{ 1518, 10, -4 },
{ 4249, 10, -4 },
{ 12718, 10, -4 },
{ 14988, 10, -4 },
{ 1164, 10, -4 },
{ 1164, 10, -4 },
{ -31928, 10, -4 },
{ -31928, 10, -4 },
{ -23711, 10, -4 },
{ -7053, 10, -4 },
{ -23711, 10, -4 },
{ -16307, 10, -4 },
{ -309, 10, -4 },
{ -339, 10, -4 },
{ -23161, 10, -4 },
{ 1193, 10, -4 },
{ -6853, 10, -4 },
{ -23053, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
24,
28,
28,
29,
30,
31,
32
},
aid2 {
13,
16,
18,
17,
19,
20,
22,
21,
24,
23,
23,
25,
25,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 659, 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 5
},
{
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 1
},
{
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 6
},
{
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 '00000371E07B21004000000000000000000000000001600000003C60
C1000000000000B15000001F04100000000C28C1D80C32C183C00008880225525000820000250A
1008889D0864C8086072E09591942108608600E8C9871C88008E10000040000001002000008000
000200000000000000'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 "N-[(3-fluorophenyl)methyl]-10-[(1R)-1-methyl-2-pyrrolidin-
1-yl-ethyl]phenothiazine-2-carboxamide"
},
{
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 "N-[(3-fluorophenyl)methyl]-10-[(2R)-1-(1-pyrrolidinyl)prop
an-2-yl]-2-phenothiazinecarboxamide"
},
{
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 "N-[(3-fluorophenyl)methyl]-10-[(2R)-1-pyrrol
idin-1-ylpropan-2-yl]phenothiazine-2-carboxamide"
},
{
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 "N-[(3-fluorophenyl)methyl]-10-[(2R)-1-pyrrolidin-1-ylpropa
n-2-yl]phenothiazine-2-carboxamide"
},
{
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 "N-[(3-fluorophenyl)methyl]-10-[(2R)-1-pyrrolidin-1-ylpropa
n-2-yl]phenothiazine-2-carboxamide"
},
{
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 "N-(3-fluorobenzyl)-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]p
henothiazine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H28FN3OS/c1-19(18-30-13-4-5-14-30)31-23-9-2-3-
10-25(23)33-26-12-11-21(16-24(26)31)27(32)29-17-20-7-6-8-22(28)15-20/h2-3,6-12
,15-16,19H,4-5,13-14,17-18H2,1H3,(H,29,32)/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TXSDTVNRBCALTP-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 56, 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 "461.19371186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H28FN3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC5=CC(=CC=C
5)F"
},
{
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](CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC5=CC(=
CC=C5)F"
},
{
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 { 609, 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 "461.19371186"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}