NCI291329

291329
ROtclserve11150013032D 0   0.00000     0.00000164316
999-99-9
115125  0  0  0  0  0  0  0  0  2 V2000
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M  CHG  4   1  -1   3   1   4   1   7  -1
M  END
> <NSC>
291329

> <CAS_RN>
999-99-9

> <SMILES>
CC1OC2CC1OC(=O)C3[O+]4[B-]56OC37OC(CCC7C)C(C)(C)C8CC=CC9CC(OC(=O)C%10[O+]5[Ag]4([O-])(OC(CC=C2)C(C)(C)C%11CCC(C)C%10(O%11)O6)O8)C(C)O9

> <HASH>
31fb3683f29441a4

$$$$

[O-][Ag]123[O+]4[B-]56[O+]1C1C7(O5)OC(C(C(O3)CC=CC3CC(OC(=O)C4C4(O6)OC(C(C(O2)CC=CC2CC(OC1=O)C(C)O2)(C)C)CCC4C)C(C)O3)(C)C)CCC7C	291329

InChI=1/C40H58BO14.Ag.O/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;;/h9-12,21-34H,13-20H2,1-8H3;;/q-3;+4;-1/b11-9-,12-10-;;/rC40H58AgBO15/c1-21-15-17-29-37(5,6)31-13-9-11-26-20-28(24(4)47-26)49-36(44)34-40-22(2)16-18-30(51-40)38(7,8)32-14-10-12-25-19-27(23(3)46-25)48-35(43)33-39(21,50-29)54-42(55-40)56(33)41(45,52-31,53-32)57(34)42/h9-12,21-34H,13-20H2,1-8H3/b11-9-,12-10-

To be implemented TODO

Library	NCI
ID	291329
Name
Formula	C40H58AgBO15
Molecular Weight	309.318

Physicochemical Properties

ACG 1.000

AOH 0

ARB 0

AT 115.000

AlogP98 5.456

B 1.000

BAG 0

BIC 0.691

BON 125.000

Br 0

CHI-0 39.896

CHI-1 26.866

CHI-2 28.844

CHI-3_C 7.978

CHI-3_CH 0

CHI-3_P 26.171

CHI-V-0 34.445

CHI-V-1 21.752

CHI-V-2 20.543

CHI-V-3_C 4.702

CHI-V-3_CH 0

CHI-V-3_P 16.679

CIC 1.584

Cl 0

E-ADJ-mag 1823.052

E-DIST-mag 53629.191

F 0

FRB 0

GDI 13.431

GRA 0.089

HA1 71.000

HA2 13.000

HAL 0

HD1 0

HD2 1.000

Hbond acceptor 11.000

Hbond donor 5.000

I 0

IAC-Total 180.778

IC 4.249

JX 1.174

KS1 39.820

KS2 12.589

Kappa-1 39.820

Kappa-1-AM 38.238

Kappa-2 12.589

Kappa-2-AM 11.808

Kappa-3 5.040

Kappa-3-AM 4.672

LGP 18.740

MR 251.122

N 0

NO2 0

O 15.000

OSO 0

P 0

PHI 7.921

POL 167.960

ROT 0

Rotlbonds 1.000

S 0

SC-0 57.000

SC-1 67.000

SC-2 116

SC-3_C 48

SC-3_CH 0

SC-3_P 180

SIC 0.729

SO 0

SO2 0

TDI 16

TRA 1.000

V-ADJ-mag 946.856

V-DIST-mag 37317.758

Wiener 9374

ZI1 700

Zagreb 366

show 66 more...

Sample Information

CAS_RN 999-99-9

HASH 31fb3683f29441a4

weight 897.55872

Relevant Screens

No relevant screens found for this compound