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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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bottom 201,
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ltop -1,
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rbottom 83,
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style {
annotation {
aromatic,
aromatic,
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aromatic,
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wedge-up,
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 { 569, 10, 1 }
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 67
},
{
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 36
},
{
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 '00000371F07FFE00740000000000000000000000000162C58B163C78
D1A34000000058C1FE00001E04180800000F7CF5DF07BFFFF7CB9688AC03B7F7FC3682F8ADF73A
B849F9BDFE7CD99F7FFEE6FDFBBF75E86FF61BFFF9E7FFFDFFDFE9000302001A0000D280061408
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-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-ami
no-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-me
thyl-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-ca
rbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydro
xy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]ami
no]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol
-4-yl]thiazole-5-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,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-4-[(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]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1
.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric
acid;hydrochloride"
},
{
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-4-[(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]-8-formyl-10-hydroxy-5-methoxy-8,16-d
iazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxyli
c acid methyl
ester;3-[[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[[6-amino-2-[(1S)-
3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimi
dinyl]-oxomethyl]amino]-3-[[(2R,3S,4S,5S,6S)-3-[[(2S,3S,4R,5R,6R)-4-carbamoylo
xy-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethy
l)-2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-
oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-4-thiazolyl]-5-thiazolyl]-o
xomethyl]amino]propyl-dimethylsulfonium;(7S,9S)-7-[[(2R,4S,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;sulfuric acid;hydrochloride"
},
{
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-[[(2R,3R)-2-[[(2S,3S
I>,4R)-4-[[(2R,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[
[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-
carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6
-(hydroxymethyl)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-
hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-5-carbonyl]amino]p
ropyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,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-4-[(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]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyc
lo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-
tetraene-10-carboxylate;sulfuric acid;hydrochloride"
},
{
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-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-ami
no-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-meth
ylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carba
moyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxym
ethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpen
tanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-5-
carbonyl]amino]propyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,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-4-[(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]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6
.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric
acid;hydrochloride"
},
{
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-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-3-[(2R,3S
,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(ox
idanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-az
anyl-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3
-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5
-yl)propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]
amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-5-yl]carbonylamino]propyl-dimethyl-
sulfanium;(7S,9S)-7-[(2R,4S,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-4-[(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]-8-methanoyl-5-methoxy-10-oxidanyl-8,16-diazapentacyclo
[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric
acid;hydrochloride"
},
{
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-4-[(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-8-formyl-10-hydroxy-5-methoxy-8,16-diazap
entacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic
acid methyl
ester;3-[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-amino-2-[(1S)-3-
amino-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimi
dine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carbamoyloxy-
3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tet
rahydropyran-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-5-carbon
yl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,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;sulfuric acid;hydrochloride"
},
{
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.C46H56N4O10.C27H29NO11.C6H10N6O.Cl
H.2H2O4S/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(26-14-61-19-66-26)91-54-43(39(80)37(78)28(16-73)90-54)92-53-40(81)42(
93-55(60)88)38(79)29(17-74)89-53)51(87)67-22(3)36(77)21(2)47(83)70-34(23(4)75)
49(85)63-10-8-32-68-27(18-94-32)52-65-15-30(95-52)48(84)62-9-7-11-96(5)6;1-7-4
2(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-
36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)
49)39(60-27(3)52)46(38,56)41(54)59-6;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36
,16(30)9-29)7-12-19(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)11-10-6-4(5(7)13)8-3-9-6;;2*1-5(2,3)4/h14-15,18-19,21-25,28-29,34-4
3,53-54,64,73-75,77-81H,7-13,16-17,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,66,67
,69,70,71,72,76,82,83,84,85,86,87,88);9-13,15,20-21,26,28,37-39,47,55-56H,7-8,
14,16-19,22-25H2,1-6H3;3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3,11H
,1-2H3,(H2,7,13);1H;2*(H2,1,2,3,4)/p+1/b;;;10-6-;;;/t21-,22+,23+,24-,25-,28-,2
9+,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 "XQMPIRDXIVMATP-QJRDVZBESA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3197.0990870"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C134H184ClN28O51S5+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3198.8"
},
{
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(C=C6C(=C5)C7
8CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC
2CC(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(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
(O4)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=C(S6
)C(=O)NCCC[S+](C)C)O.CN(C)NN=C1C(=NC=N1)C(=O)N.OS(=O)(=O)O.OS(=O)(=O)O.Cl"
},
{
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(
C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(
=O)C)CC)OC)C(=O)OC)O.C[C@H]1C([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@H](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=C(S6)C(=O)NCCC[S+](C)
C)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.OS(=O)(=O)O.OS(=O)(=O)O.Cl"
},
{
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 { 132, 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 "3196.0957321"
}
},
count {
heavy-atom 219,
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 7,
tautomers -1
}
}
}