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}
},
stereo {
tetrahedral {
center 6,
above 63,
top 64,
bottom 93,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 104,
above 105,
top 106,
bottom 110,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 105,
above 67,
top 107,
bottom 104,
below 324,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 106,
above 68,
top 109,
bottom 104,
below 325,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 105,
top 111,
bottom 120,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 108,
above 112,
top 115,
bottom 118,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 109,
above 8,
top 106,
bottom 111,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 111,
above 7,
top 109,
bottom 107,
below 328,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 112,
above 69,
top 113,
bottom 108,
below 329,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 113,
above 112,
top 119,
bottom 126,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 115,
above 70,
top 117,
bottom 108,
below 330,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 117,
above 10,
top 115,
bottom 119,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 119,
above 9,
top 117,
bottom 113,
below 335,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 144,
above 139,
top 150,
bottom 151,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 148,
above 145,
top 155,
bottom 157,
below 163,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 152,
above 150,
top 165,
bottom 164,
below 368,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 160,
above 155,
top 171,
bottom 170,
below 383,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 167,
above 24,
top 164,
bottom 172,
below 181,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 176,
above 25,
top 170,
bottom 178,
below 187,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 183,
above 184,
top 190,
bottom 193,
below 202,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 184,
above 183,
top 192,
bottom 185,
below 414,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 185,
above 184,
top 189,
bottom 198,
below 415,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 189,
above 185,
top 195,
bottom 200,
below 420,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 190,
above 26,
top 183,
bottom 194,
below 208,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 195,
above 189,
top 206,
bottom 211,
below 212,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 217,
above 33,
top 220,
bottom 219,
below 229,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 218,
above 31,
top 219,
bottom 221,
below 464,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 223,
above 31,
top 224,
bottom 32,
below 469,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 225,
above 75,
top 224,
bottom 226,
below 472,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 226,
above 34,
top 225,
bottom 227,
below 473,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 227,
above 32,
top 235,
bottom 226,
below 474,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 233,
above 35,
top 234,
bottom 238,
below 476,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 234,
above 42,
top 237,
bottom 233,
below 477,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 237,
above 44,
top 234,
bottom 241,
below 483,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 238,
above 37,
top 41,
bottom 233,
below 484,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 239,
above 35,
top 39,
bottom 240,
below 487,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 240,
above 46,
top 239,
bottom 243,
below 488,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 241,
above 37,
top 249,
bottom 237,
below 489,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 243,
above 45,
top 245,
bottom 240,
below 490,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 245,
above 47,
top 243,
bottom 246,
below 491,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 246,
above 39,
top 245,
bottom 251,
below 492,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 250,
above 41,
top 254,
bottom 257,
below 498,
parity any,
type tetrahedral
},
tetrahedral {
center 254,
above 76,
top 250,
bottom 258,
below 505,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 261,
above 78,
top 263,
bottom 267,
below 516,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 263,
above 55,
top 266,
bottom 261,
below 517,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 266,
above 263,
top 270,
bottom 269,
below 524,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 272,
above 82,
top 277,
bottom 278,
below 533,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 276,
above 84,
top 279,
bottom 273,
below 537,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 277,
above 58,
top 272,
bottom 280,
below 538,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 283,
above 88,
top 281,
bottom 286,
below 551,
parity clockwise,
type tetrahedral
},
planar {
left 100,
ltop -1,
lbottom 99,
right 320,
rtop 321,
rbottom 101,
parity opposite,
type planar
}
},
coords {
{
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twod,
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units-unknown
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141,
144,
145,
148,
151,
152,
157,
160,
162,
167,
168,
173,
173,
175,
176,
179,
179,
182,
183,
184,
185,
186,
188,
189,
190,
195,
196,
199,
203,
209,
217,
218,
221,
221,
222,
223,
225,
226,
227,
228,
230,
231,
233,
234,
237,
238,
239,
240,
241,
243,
245,
246,
247,
247,
248,
250,
252,
253,
254,
255,
257,
261,
263,
266,
268,
271,
272,
276,
277,
283,
288,
291,
307,
307,
308,
308,
313,
314
},
aid2 {
287,
289,
290,
292,
93,
151,
175,
157,
182,
257,
265,
260,
265,
268,
273,
273,
274,
287,
288,
290,
291,
110,
324,
325,
120,
118,
8,
7,
329,
126,
121,
132,
330,
10,
9,
134,
128,
138,
141,
140,
139,
146,
140,
145,
156,
146,
163,
162,
368,
168,
383,
173,
24,
179,
175,
186,
188,
25,
182,
196,
199,
202,
414,
415,
203,
204,
420,
26,
211,
209,
210,
204,
210,
33,
31,
222,
228,
230,
31,
75,
34,
235,
231,
232,
232,
35,
42,
44,
41,
35,
46,
249,
45,
47,
251,
248,
252,
253,
41,
255,
256,
76,
256,
260,
78,
55,
269,
271,
274,
82,
84,
58,
88,
289,
292,
313,
314,
315,
316,
315,
316
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 849, 10, 1 }
},
{
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 83
},
{
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 40
},
{
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 76
},
{
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 '00000371F07FFE026600000000000000000000000001E2C58B163C78
F1E34000000078C1FE00001E06188820000F7FF5DF47BFFFF7EB9718AC43B7F7FC8682F8ADF73A
BA19F9B5FF7CD99F7FFEE6FDFBFF75686FF613FFF9A7FFFFFFFFC1000340001A1000D280069408
34A00180000C000000'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,5S,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;N,N-bis(2-chloroe
thyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazon
o)imidazole-4-carboxamide;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacet
yl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11
-dione;N-isopropyl-4-[(2-methylhydrazino)methyl]benzamide;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]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyclo[10.6.1
.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;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]-8-formyl-10-hydroxy-6-methoxy-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;(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]nonadec
a-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacycl
o[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-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,5S,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;N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda
5-oxazaphosphorinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolec
arboxamide;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-
dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;4-[
(methylhydrazo)methyl]-N-propan-2-ylbenzamide"
},
{
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,5S,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;N,N-bis
(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(5Z
)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;(8S,9S
,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacet
yl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11
-dione;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]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyc
lo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,
13-tetraene-10-carboxylate;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;4-[(2-methylhydrazinyl)methyl]-N-propan-2-yl
benzamide"
},
{
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,5S,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;N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxaza
phosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamid
e;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8
,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;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]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyclo[10.6
.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;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;4-[(2-methylh
ydrazinyl)methyl]-N-propan-2-ylbenzamide"
},
{
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,5S,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;N,N-bis(2-chloroethyl)-2-oxidanylidene-1,3,2lambda5-oxazaphosphinan
-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;(8S,9S,1
0R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-6,7,8,9,12,
14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;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]-8-methanoyl-6-methoxy-10-oxidanyl-8,16-diazapentacyclo
[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;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;4-[(2-methy
lhydrazinyl)methyl]-N-propan-2-yl-benzamide"
},
{
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-8-formyl-10-hydroxy-6-methoxy-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;(1R,9R,10S,11R,12R,19R)-11-acetoxy-5-[(13S,15R,17S)-13-carbomethoxy-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-diazapentacyclo[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,5S,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;bis(2-chloroethyl)-(2-keto-1,3,2lambda5-oxazap
hosphorinan-2-yl)amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;
(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,1
5,16-octahydrocyclopenta[a]phenanthrene-3,11-quinone;N-isopropyl-4-[(N
'-methylhydrazino)methyl]benzamide"
},
{
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.C46H58N4O9.C27H29NO11.
C21H26O5.C12H19N3O.C7H15Cl2N2O2P.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(17-9
5-52)48(84)62-9-7-11-96(5)6;1-7-42(55)22-28-23-45(40(53)58-5,36-30(16-20-48(24
-28)25-42)29-12-9-10-13-33(29)47-36)32-15-14-31-34(35(32)57-4)50(26-51)38-44(3
1)18-21-49-19-11-17-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-8-42(5
4)23-28-24-45(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)51)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)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-
19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19
;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14
;1-12(2)11-10-6-4(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);9-15,17,26,28,37-39,47,55-56H,7-8,16,18-25H2,1-6H3;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;5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3;4-7,9,13-14H,8H2,1-3H
3,(H,15,16);1-7H2,(H,10,12);3,11H,1-2H3,(H2,7,13)/p+1/b;;;;;;;10-6-/t21-,22+,2
3+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40+,41?,42-,43-,53+,54-;2*28-,37-,3
8+,39+,42-,43+,44+,45-,46-;10-,13-,15-,17-,22+,27-;14-,15-,18+,19-,20-,21-;;;/
m00000.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SQZPZGGFHMWBJP-DSEABGJGSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4615.9670404"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C220H297Cl2N37O60PS3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4618"
},
{
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.CCC1(CC2CC(C3=C(C
CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)
O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(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(=CS6)C(=O)NCCC[S+](C)C)O.CC(C)NC(=O)C1=CC
=C(C=C1)CNNC.CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C.CN(C)NN=C1C(=NC
=N1)C(=O)N.C1CNP(=O)(OC1)N(CCCl)CCCl"
},
{
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.CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C
6=C(C=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]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.CC(C)NC(=O)C1=CC=C(C=C1)CNNC.C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(
=O)CO)O)CCC4=CC(=O)C=C[C@]34C.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.C1CNP(=O)(OC1)N(CCC
l)CCCl"
},
{
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 { 15, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4613.9603307"
}
},
count {
heavy-atom 323,
atom-chiral 50,
atom-chiral-def 48,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 8,
tautomers -1
}
}
}