PC-Compounds ::= {
{
id {
id cid 56842084
},
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charge {
{
aid 3,
value 1
}
}
},
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single,
single
}
},
stereo {
tetrahedral {
center 74,
above 75,
top 76,
bottom 79,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 46,
top 77,
bottom 74,
below 208,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 47,
top 78,
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style {
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aromatic,
aromatic
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}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
value ival 1
},
{
urn {
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datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 556, 10, 1 }
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
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release "2021.05.07"
},
value ival 59
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 31
},
{
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 54
},
{
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 '00000371F07FFE00600000000000000000000000000162C58B163C78
D1A34000000058C1FE00001E04180800000F7CF5DF07BFFFF7CB9608AC03B7F77C0682F8ADF73A
B809F9B5FF7CD99F7FFEE6FDFBBF75686FF613FFF9A7FFFDFFDFC1000340001A1000D280069408
34A000000000000000'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 "3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-
2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methy
l-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carba
moyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-
6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]
-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-
yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,5R,6S
)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-h
ydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethyla
minohydrazono)imidazole-4-carboxamide;methyl
(1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydr
oxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),
5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1
.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate"
},
{
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 "(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,
17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.
05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-d
iazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbox
ylic acid methyl
ester;3-[[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[[6-amino-2-[(1S)-3-a
mino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimidin
yl]-oxomethyl]amino]-3-[[(2R,3S,4S,5S,6S)-3-[[(2R,3R,4S,5R,6R)-4-carbamoyloxy-
3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-
2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxo
pentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-4-thiazolyl]-4-thiazolyl]-oxom
ethyl]amino]propyl-dimethylsulfonium;(7S,9S)-7-[[(2R,4S,5R,6S)-4-amino-5-hydro
xy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy
-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)-4-
imidazolecarboxamide"
},
{
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 "3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S
I>,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]a
mino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxym
ethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-
imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybut
anoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dime
thylsulfanium;(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacety
l)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimeth
ylaminohydrazinylidene)imidazole-4-carboxamide;methyl
(1R,9R,10S,11R,12R,19R)-11-acetylox
y-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methox
ycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonade
ca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyc
lo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,
13-tetraene-10-carboxylate"
},
{
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 "3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-
2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylp
yrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoy
loxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymeth
yl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentan
oyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-car
bonyl]amino]propyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydrox
y-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-d
ihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-
4-carboxamide;methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hy
droxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12
),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6
.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate"
},
{
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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-3-[(2R,3S,4S
,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(oxida
nyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-azany
l-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-ox
idanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl
)propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]ami
no]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-sul
fanium;(7S,9S)-7-[(2R,4S,5R,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-m
ethoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-
5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-13-me
thoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(1
2),5,7,9-tetraen-13-yl]-6-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10
.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate"
},
{
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 "(1R,9R,10S,11R,12R,19R)-11-acetoxy-5-[(13S,15R,17S)-13-car
bomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca
-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-6-methoxy-8-methyl-8,16-diazap
entacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic
acid methyl
ester;3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-ami
no-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimidin
e-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoyloxy-3,5
-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrah
ydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pen
tanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]
amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-m
ethyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-di
hydro-7H-tetracene-5,12-quinone;(5Z)-5-(dimethylaminohydrazono)imidazole-4-car
boxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C55H83N17O21S3.C46H58N4O9.C27H29NO11.C6H10N6O/c1-
20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-
14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)
38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-
8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-8-42(54)23-28-2
4-45(40(52)57-6,36-30(17-21-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-16-15
-31-34(35(32)56-5)48(4)38-44(31)19-22-50-20-12-18-43(9-2,37(44)50)39(59-27(3)5
1)46(38,55)41(53)58-7;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-1
2-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-12(2)11-1
0-6-4(5(7)13)8-3-9-6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15
-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,
87,88);10-16,18,28,37-39,47,54-55H,8-9,17,19-26H2,1-7H3;3-5,10,13,15,17,22,29,
31,33,35-36H,6-9,28H2,1-2H3;3,11H,1-2H3,(H2,7,13)/p+1/b;;;10-6-/t21-,22+,23+,2
4-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40+,41?,42-,43-,53+,54-;28-,37-,38+,39+
,42-,43+,44+,45-,46-;10-,13-,15-,17-,22-,27-;/m000./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AQGAPDRYTMVBHY-JUJSHWCRSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2951.2083853"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C134H181N28O42S3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2952.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C7
8CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2C
C(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1
N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O
4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C
(=O)NCCC[S+](C)C)O.CN(C)NN=C1C(=NC=N1)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(
C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O
)C)CC)OC)C(=O)OC)O.C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=
C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1N)[C@H](CC(=O)N)
NC[C@@H](C(=O)N)N)C(=O)N[C@@H](C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3
)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H
]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](
C)C)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N"
},
{
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 { 114, 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 "2950.2050304"
}
},
count {
heavy-atom 207,
atom-chiral 34,
atom-chiral-def 33,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}