Tandem Only.pdf

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ORGANIC CHEMICALS - AMENDMENT II
Solicitation number
1333ND20QNB640217
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Attachment I Final SOW.docx DOCX document
COMBINED SYNOPSIS.docx DOCX document
Attachment II Final Chemical List.xlsx XLSX spreadsheet

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Structure_

ID

CNC_ID Purity InChIKey (No stereochemistry)

MW InChIKey SMILES InChI Price Comments

28812269 333884699 92 HKEAFJYKMMKD

OR

416.38 HKEAFJYKMMKDOR-

UHFFFAOYSA-N

O=c1c(-c2ccc(O)cc2)coc2c(C3

OC(CO)C(O)C(O)C3O)

c(O)ccc12

InChI=1S/C21H20O9/c22-7- 14-

17(26)18(27)19(28)21(30- 14)15-13(24)6-5-11-

16(25)12(8-29-20(11)15)9-1- 3-10(23)4-2-9/h1-6,8,14,17-

19,21-24,26-28H,7H2

70751582 642799716 98 RKWHWFONKJEU

EF

449.39 RKWHWFONKJEUEF-

GQUPQBGVSA-O

OC[C@H]1O[C@@H](

Oc2cc3c(O)cc(O)cc3[ o+]c2-c2ccc(O)c(O)c2)[C@H ](O)[C@@H](O)[C@

@H]1O

InChI=1S/C21H20O11/c22- 7-16-

17(27)18(28)19(29)21(32- 16)31-15-6-10-12(25)4-

9(23)5-14(10)30-20(15)8-1- 2-11(24)13(26)3-8/h1-6,16- 19,21-22,27-29H,7H2,(H3- ,23,24,25,26)/p+1/t16-,17-

,18+,19-,21-/m1/s1

30174864 371379584 95 YIJVJUARZXCJJP 200.19 YIJVJUARZXCJJP-

WHFBIAKZSA-N

C[C@H](NC(=O)[C@

@H]1CCC(=O)N1)C(=

O)O

InChI=1S/C8H12N2O4/c1- 4(8(13)14)9-7(12)5-2-3-

6(11)10-5/h4-5H,2- 3H2,1H3,(H,9,12)(H,10,11)(

H,13,14)/t4-,5-/m0/s1

28416292 295178342 0 DANYIYRPLHHOC

Z

284.27 DANYIYRPLHHOCZ-

UHFFFAOYSA-N

COc1ccc(-c2cc(=O)c3c(O)cc(O)c c3o2)cc1

InChI=1S/C16H12O5/c1-20- 11-4-2-9(3-5-11)14-8-

13(19)16-12(18)6-10(17)7- 15(16)21-14/h2-8,17-

18H,1H3

1.52E+08 448429260 95 MGJLSBDCWOSM

HL

430.41 MGJLSBDCWOSMHL-

JQQDRUSQSA-N

COc1ccc(-c2coc3cc(OC4O[C@H

](CO)[C@@H](O)[C@

H](O)[C@H]4O)ccc3c

2=O)cc1

InChI=1S/C22H22O9/c1-28- 12-4-2-11(3-5-12)15-10-29-

16-8-13(6-7- 14(16)18(15)24)30-22-

21(27)20(26)19(25)17(9- 23)31-22/h2-8,10,17,19-

23,25-27H,9H2,1H3/t17-,19- ,20+,21-,22?/m1/s1

29359157 3628291 90 BEMDNVDKNPN

GEB

314.47 BEMDNVDKNPNGEB-

QLGNCAEZSA-N

CC(=O)[C@H]1CCC2[C

@@H]3CC[C@H]4CC(

=O)CC[C@]4(C)C3=CC

[C@@]21C

InChI=1S/C21H30O2/c1- 13(22)17-6-7-18-16-5-4-14-

12-15(23)8-10- 20(14,2)19(16)9-11-

21(17,18)3/h9,14,16-18H,4- 8,10-12H2,1-3H3/t14-,16- ,17+,18?,20-,21+/m0/s1

28958121 110974962 0 YZQCXOFQZKCET

R

280.28 YZQCXOFQZKCETR-

UWVGGRQHSA-N

N[C@@H](CC(=O)O)C

(=O)N[C@@H](Cc1cc ccc1)C(=O)O

InChI=1S/C13H16N2O5/c14- 9(7-11(16)17)12(18)15-

10(13(19)20)6-8-4-2-1-3-5- 8/h1-5,9-10H,6-

7,14H2,(H,15,18)(H,16,17)( H,19,20)/t9-,10-/m0/s1

30178999 249452877 0 DTSWLLBBGHRX

QH

228.25 DTSWLLBBGHRXQH-

XPUUQOCRSA-N

CC(C)[C@H](NC(=O)[C

@@H]1CCC(=O)N1)C(

=O)O

InChI=1S/C10H16N2O4/c1- 5(2)8(10(15)16)12-9(14)6-3-

4-7(13)11-6/h5-6,8H,3- 4H2,1-

2H3,(H,11,13)(H,12,14)(H,1 5,16)/t6-,8-/m0/s1

27217815 1.844E+09 95 ZONYXWQDUYM

KFB

224.26 ZONYXWQDUYMKF

B-UHFFFAOYSA-N

O=C1CC(c2ccccc2)Oc 2ccccc21

InChI=1S/C15H12O2/c16- 13-10-15(11-6-2-1-3-7-

11)17-14-9-5-4-8- 12(13)14/h1-9,15H,10H2

28960687 240883722 92 YLFRRPUBVUAHS

R

314.47 YLFRRPUBVUAHSR-

RRPFGEQOSA-N

CC(=O)C1=CC[C@H]2[

C@@H]3CC=C4C[C@

@H](O)CC[C@]4(C)[C

@H]3CC[C@]12C

InChI=1S/C21H30O2/c1- 13(22)17-6-7-18-16-5-4-14-

12-15(23)8-10- 20(14,2)19(16)9-11-

21(17,18)3/h4,6,15-16,18- 19,23H,5,7-12H2,1-3H3/t15- ,16-,18-,19-,20-,21+/m0/s1

27095305 1.843E+09 90 NFWKVWVWBFB

AOV

300.44 NFWKVWVWBFBAO

V-UHFFFAOYSA-N

CC(C)c1ccc2c(c1)CCC

1C(C)(C(=O)O)CCCC21

C

InChI=1S/C20H28O2/c1- 13(2)14-6-8-16-15(12-14)7-

9-17-19(16,3)10-5-11- 20(17,4)18(21)22/h6,8,12-

13,17H,5,7,9-11H2,1- 4H3,(H,21,22)

28416487 326360322 0 KZKWCKFDCPVDF

J

240.26 KZKWCKFDCPVDFJ-

UHFFFAOYSA-N

O=C1CC(c2ccccc2O)O c2ccccc21

InChI=1S/C15H12O3/c16- 12-7-3-1-5-10(12)15-9-

13(17)11-6-2-4-8-14(11)18- 15/h1-8,15-16H,9H2

27195565 412124151 95 WUADCCWRTIW

ANL

284.27 WUADCCWRTIWAN

L-UHFFFAOYSA-N

COc1ccc(-c2coc3cc(O)cc(O)c3c2

=O)cc1

InChI=1S/C16H12O5/c1-20- 11-4-2-9(3-5-11)12-8-21-14-

7-10(17)6- 13(18)15(14)16(12)19/h2-

8,17-18H,1H3

70884239 316218775 90 RTATXGUCZHCSN

G

594.52 RTATXGUCZHCSNG-

QHWHWDPRSA-N

C[C@@H]1O[C@@H]

(OC[C@H]2O[C@@H]

(Oc3c(-c4ccc(O)cc4)oc4cc(O) cc(O)c4c3=O)[C@H]( O)[C@@H](O)[C@@ H]2O)[C@H](O)[C@H

](O)[C@H]1O

InChI=1S/C27H30O15/c1-9- 17(31)20(34)22(36)26(39-

9)38-8-15- 18(32)21(35)23(37)27(41-

15)42-25-19(33)16-13(30)6- 12(29)7-14(16)40-24(25)10-

2-4-11(28)5-3-10/h2- 7,9,15,17-18,20-23,26- 32,34-37H,8H2,1H3/t9-

,15+,17-,18+,20+,21- ,22+,23+,26+,27-/m0/s1

29521079 642799755 98 XFZJEEAOWLFHD

H

578.53 XFZJEEAOWLFHDH-

NFJBMHMQSA-N

Oc1cc(O)c2c(c1)O[C @H](c1ccc(O)c(O)c1)[ C@H](O)[C@H]2c1c( O)cc(O)c2c1O[C@H]( c1ccc(O)c(O)c1)[C@H

](O)C2

InChI=1S/C30H26O12/c31- 13-7-20(37)24-23(8-13)41- 29(12-2-4-16(33)19(36)6-

12)27(40)26(24)25- 21(38)10-17(34)14-9-

22(39)28(42-30(14)25)11-1- 3-15(32)18(35)5-11/h1-

8,10,22,26-29,31- 40H,9H2/t22-,26-,27-,28-

,29-/m1/s1

29503329 2.85E+09 98 MXTLAHSTUOXG

QF

338.38 MXTLAHSTUOXGQF-

UHFFFAOYSA-O

COc1cc2c(cc1O)CC[n+ ]1cc3c(OC)c(OC)ccc3c c1-2

InChI=1S/C20H19NO4/c1- 23-18-5-4-12-8-16-14-10-

19(24-2)17(22)9-13(14)6-7- 21(16)11-15(12)20(18)25-

3/h4-5,8-11H,6-7H2,1- 3H3/p+1

28845723 326360729 0 JPKNLFVGUZRHO

B

275.31 JPKNLFVGUZRHOB-

UHFFFAOYSA-N

NC(CCCCNC(=O)CCC(

N)C(=O)O)C(=O)O

InChI=1S/C11H21N3O5/c12- 7(10(16)17)3-1-2-6-14-

9(15)5-4-8(13)11(18)19/h7- 8H,1-6,12-

13H2,(H,14,15)(H,16,17)(H, 18,19)

28793277 344682060 90 DLNKOYKMWOX

YQA

152.22 DLNKOYKMWOXYQ

A-UHFFFAOYSA-O

CC([NH3+])C(O)c1ccc cc1

InChI=1S/C9H13NO/c1- 7(10)9(11)8-5-3-2-4-6-8/h2-

7,9,11H,10H2,1H3/p+1

28791868 314193422 90 JKHRCGUTYDNCL

E

303.25 JKHRCGUTYDNCLE-

UHFFFAOYSA-O

Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o

+]c2c1

InChI=1S/C15H10O7/c16-7- 3-9(17)8-5-12(20)15(22-

13(8)4-7)6-1- 10(18)14(21)11(19)2-6/h1-

5H,(H5- ,16,17,18,19,20,21)/p+1

1.12E+08 127645572 90 MTKNDAQYHASLI

D

448.51 MTKNDAQYHASLID-

UHFFFAOYSA-N

CC12CCC3c4ccc(O)cc

4CCC3C1CCC2OC1OC

(C(=O)O)C(O)C(O)C1O

InChI=1S/C24H32O8/c1-24- 9-8-14-13-5-3-12(25)10-

11(13)2-4-15(14)16(24)6-7- 17(24)31-23-

20(28)18(26)19(27)21(32- 23)22(29)30/h3,5,10,14-

21,23,25-28H,2,4,6- 9H2,1H3,(H,29,30)

29003811 1.843E+09 98 LLEJIEBFSOEYIV 348.38 LLEJIEBFSOEYIV-

UHFFFAOYSA-N

COc1ccc2c(c[n+](C)c3 c4cc5c(cc4ccc23)OCO

5)c1OC

InChI=1S/C21H18NO4/c1- 22-10-16-13(6-7-17(23-

2)21(16)24-3)14-5-4-12-8- 18-19(26-11-25-18)9- 15(12)20(14)22/h4-

10H,11H2,1-3H3/q+1

28757830 428740406 0 PFTAWBLQPZVE

MU

290.27 PFTAWBLQPZVEMU-

DZGCQCFKSA-N

Oc1cc(O)c2c(c1)O[C @H](c1ccc(O)c(O)c1)[

C@@H](O)C2

InChI=1S/C15H14O6/c16-8- 4-11(18)9-6-13(20)15(21-

14(9)5-8)7-1-2- 10(17)12(19)3-7/h1-5,13,15-

20H,6H2/t13-,15+/m0/s1

28416505 947341400 95 KQMVAGISDHMX

JJ

284.27 KQMVAGISDHMXJJ-

UHFFFAOYSA-N

COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1

InChI=1S/C16H12O5/c1-20- 11-6-13(18)15-14(7-11)21-8- 12(16(15)19)9-2-4-10(17)5-

3-9/h2-8,17-18H,1H3

28799400 249452584 0 LPHGQDQBBGAP

DZ

194.19 LPHGQDQBBGAPDZ-

UHFFFAOYSA-N

Cn1c(=O)c2ncn(C)c2n (C)c1=O

InChI=1S/C8H10N4O2/c1- 10-4-9-5-

6(10)11(2)8(14)12(3)7(5)13 /h4H,1-3H3

48620876 48621693 90 XMQSOOJRRVEH

RO

434.54 XMQSOOJRRVEHRO-

IKGGRYGDSA-N

CC(C)C[C@H](NC(=O)[

C@H](N)Cc1ccccc1)C(

=O)N[C@@H](CCCNC

(=N)N)C(=O)O

InChI=1S/C21H34N6O4/c1- 13(2)11-17(27-

18(28)15(22)12-14-7-4-3-5- 8-14)19(29)26-

16(20(30)31)9-6-10-25- 21(23)24/h3-5,7-8,13,15-

17H,6,9-12,22H2,1- 2H3,(H,26,29)(H,27,28)(H,3

0,31)(H4,23,24,25)/t15- ,16+,17+/m1/s1

28423616 1.522E+09 0 KJCVRFUGPWSIIH 144.17 KJCVRFUGPWSIIH-

UHFFFAOYSA-N

Oc1cccc2ccccc12 InChI=1S/C10H8O/c11-10-7- 3-5-8-4-1-2-6-9(8)10/h1-

7,11H

27528957 457040210 95 FXNFHKRTJBSTCS 270.24 FXNFHKRTJBSTCS-

UHFFFAOYSA-N

O=c1cc(-c2ccccc2)oc2cc(O)c(O )c(O)c12

InChI=1S/C15H10O5/c16-9- 6-11(8-4-2-1-3-5-8)20-12-7- 10(17)14(18)15(19)13(9)12

/h1-7,17-19H

28518235 344670928 90 PNMUAGGSDZXT

HX

203.2 PNMUAGGSDZXTHX-

UHFFFAOYSA-N

NCC(=O)NC(CCC(N)=

O)C(=O)O

InChI=1S/C7H13N3O4/c8-3- 6(12)10-4(7(13)14)1-2-

5(9)11/h4H,1- 3,8H2,(H2,9,11)(H,10,12)(H, 13,14)

28769122 333881429 92 FBSFWRHWHYMI

OG

184.15 FBSFWRHWHYMIO

G-UHFFFAOYSA-N

COC(=O)c1cc(O)c(O)c

(O)c1 InChI=1S/C8H8O5/c1-13- 8(12)4-2-5(9)7(11)6(10)3-

4/h2-3,9-11H,1H3

28416411 448429723 95 UIDGLYUNOUKLB

M

624.55 UIDGLYUNOUKLBM-

GEBJFKNCSA-N

COc1cc(-c2oc3cc(O)cc(O)c3c(= O)c2O[C@@H]2O[C

@H](CO[C@@H]3O[C

@@H](C)[C@H](O)[C @@H](O)[C@H]3O)[ C@@H](O)[C@H](O)[

C@H]2O)ccc1O

InChI=1S/C28H32O16/c1-9- 18(32)21(35)23(37)27(41-

9)40-8-16- 19(33)22(36)24(38)28(43-

16)44-26-20(34)17-13(31)6- 11(29)7-15(17)42-25(26)10- 3-4-12(30)14(5-10)39-2/h3-

7,9,16,18-19,21-24,27- 33,35-38H,8H2,1-2H3/t9-

,16+,18-,19+,21+,22- ,23+,24+,27+,28-/m0/s1

30384183 423885003 92 AZCNJEFLSOQGST 404.5 AZCNJEFLSOQGST-

UHFFFAOYSA-N

CC(=O)OCC(=O)C1(O)

CCC2C3CCC4CC(=O)C

CC4(C)C3C(=O)CC21C

InChI=1S/C23H32O6/c1- 13(24)29-12-19(27)23(28)9- 7-17-16-5-4-14-10-15(25)6- 8-21(14,2)20(16)18(26)11-

22(17,23)3/h14,16- 17,20,28H,4-12H2,1-3H3

28711553 240883726 92 AEMFNILZOJDQL

W

286.42 AEMFNILZOJDQLW-

QAGGRKNESA-N

C[C@]12CC[C@H]3[C

@@H](CCC4=CC(=O)

CC[C@@]43C)[C@@

H]1CCC2=O

InChI=1S/C19H26O2/c1-18- 9-7-13(20)11-12(18)3-4-14- 15-5-6-17(21)19(15,2)10-8-

16(14)18/h11,14-16H,3- 10H2,1-2H3/t14-,15-,16-,18-

,19-/m0/s1

27198136 1.762E+09 95 HKQYGTCOTHHO

MP

268.27 HKQYGTCOTHHOM

P-UHFFFAOYSA-N

COc1ccc(-c2coc3cc(O)ccc3c2=O

)cc1

InChI=1S/C16H12O4/c1-19- 12-5-2-10(3-6-12)14-9-20-

15-8-11(17)4-7- 13(15)16(14)18/h2-

9,17H,1H3

1.12E+08 326360788 0 QZIGLSSUDXBTLJ 352.45 QZIGLSSUDXBTLJ-

ZBRFXRBCSA-N

C[C@]12CC[C@@H]3

c4ccc(OS(=O)(=O)O)c c4CC[C@H]3[C@@H]

1CC[C@@H]2O

InChI=1S/C18H24O5S/c1-18- 9-8-14-13-5-3-12(23-

24(20,21)22)10-11(13)2-4- 15(14)16(18)6-7-

17(18)19/h3,5,10,14- 17,19H,2,4,6-

9H2,1H3,(H,20,21,22)/t14- ,15-,16+,17+,18+/m1/s1

28416508 2.93E+09 0 OZBAVEKZGSOM

OJ

446.41 OZBAVEKZGSOMOJ-

MIUGBVLSSA-N

COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1

O[C@@H]1O[C@H](C O)[C@@H](O)[C@H](

O)[C@H]1O

InChI=1S/C22H22O10/c1- 29-15-6-12-14(30-9-

13(18(12)25)10-2-4-11(24)5- 3-10)7-16(15)31-22-

21(28)20(27)19(26)17(8- 23)32-22/h2-7,9,17,19-

24,26-28H,8H2,1H3/t17-,19- ,20+,21-,22-/m1/s1

30414907 326360444 0 KOSRFJWDECSPR

O

276.24 KOSRFJWDECSPRO-

UHFFFAOYSA-N

NC(CCC(=O)O)C(=O)N

C(CCC(=O)O)C(=O)O

InChI=1S/C10H16N2O7/c11- 5(1-3-7(13)14)9(17)12-

6(10(18)19)2-4-8(15)16/h5- 6H,1-

4,11H2,(H,12,17)(H,13,14)( H,15,16)(H,18,19)

29510575 1.059E+09 98 XEYBRNLFEZDVA

W

352.47 XEYBRNLFEZDVAW-

DODZYUBVSA-N

CCCCC[C@H](O)/C=C/

[C@H]1[C@H](O)CC(

=O)[C@@H]1C/C=C\C

CCC(=O)O

InChI=1S/C20H32O5/c1-2-3- 6-9-15(21)12-13-17-

16(18(22)14-19(17)23)10-7- 4-5-8-11-20(24)25/h4,7,12- 13,15-17,19,21,23H,2-3,5-

6,8- 11,14H2,1H3,(H,24,25)/t15-

,16+,17+,19+/m0/s1

1.28E+08 333204864 0 ZKLPARSLTMPFCP 388.9 ZKLPARSLTMPFCP-

OAQYLSRUSA-N

O=C(O)COCCN1CCN([

C@H](c2ccccc2)c2ccc

(Cl)cc2)CC1

InChI=1S/C21H25ClN2O3/c 22-19-8-6-18(7-9-19)21(17-

4-2-1-3-5-17)24-12-10- 23(11-13-24)14-15-27-16-

20(25)26/h1-9,21H,10- 16H2,(H,25,26)/t21-/m1/s1

27719410 410503099 95 VNZLQLYBRIOLFZ 192.26 VNZLQLYBRIOLFZ-

UHFFFAOYSA-N

COc1ccccc1N1CCNCC

InChI=1S/C11H16N2O/c1- 14-11-5-3-2-4-10(11)13-8-6-

12-7-9-13/h2-5,12H,6- 9H2,1H3

28769302 1.843E+09 98 PXGPLTODNUVG

FL

354.49 PXGPLTODNUVGFL-

XCDZQEORSA-N

CCCCC[C@H](O)C=C[

C@@H]1[C@H](O)C[

C@H](O)[C@@H]1CC

=CCCCC(=O)O

InChI=1S/C20H34O5/c1-2-3- 6-9-15(21)12-13-17-

16(18(22)14-19(17)23)10-7- 4-5-8-11-20(24)25/h4,7,12- 13,15-19,21-23H,2-3,5-6,8- 11,14H2,1H3,(H,24,25)/t15-

,16+,17-,18-,19+/m0/s1

28762411 497509239 95 HSQFVBWFPBKH

EB

197.45 HSQFVBWFPBKHEB-

UHFFFAOYSA-N

Oc1ccc(Cl)c(Cl)c1Cl InChI=1S/C6H3Cl3O/c7-3-1- 2-4(10)6(9)5(3)8/h1-2,10H

28791314 1.281E+09 0 VZYCZNZBPPHOF

Y

446.64 VZYCZNZBPPHOFY-

UHFFFAOYSA-N

CN1CCN(CCCN2c3ccc cc3Sc3ccc(S(=O)(=O)

N(C)C)cc32)CC1

InChI=1S/C22H30N4O2S2/c 1-23(2)30(27,28)18-9-10-22-

20(17-18)26(19-7-4-5-8- 21(19)29-22)12-6-11-25-15-

13-24(3)14-16-25/h4-5,7- 10,17H,6,11-16H2,1-3H3

27087240 183167537 92 HUNIPYLVUPMFC

Z

280.37 HUNIPYLVUPMFCZ-

UHFFFAOYSA-N

CCN(CC)CCNC(=O)CO

c1ccc(OC)cc1

InChI=1S/C15H24N2O3/c1- 4-17(5-2)11-10-16-15(18)12-

20-14-8-6-13(19-3)7-9- 14/h6-9H,4-5,10-12H2,1-

3H3,(H,16,18)

28761338 249451905 0 PVNIQBQSYATKK

L

807.34 PVNIQBQSYATKKL-

UHFFFAOYSA-N

CCCCCCCCCCCCCCCC(

=O)OCC(COC(=O)CCC

CCCCCCCCCCCC)OC(=

O)CCCCCCCCCCCCCCC

InChI=1S/C51H98O6/c1-4-7- 10-13-16-19-22-25-28-31- 34-37-40-43-49(52)55-46- 48(57-51(54)45-42-39-36-

33-30-27-24-21-18-15-12-9- 6-3)47-56-50(53)44-41-38- 35-32-29-26-23-20-17-14- 11-8-5-2/h48H,4-47H2,1-

3H3

27941115 410489312 95 JIWHIRLNKIUYSM 176.26 JIWHIRLNKIUYSM-

UHFFFAOYSA-N

Cc1cccc(N2CCNCC2)c

InChI=1S/C11H16N2/c1-10- 3-2-4-11(9-10)13-7-5-12-6- 8-13/h2-4,9,12H,5-8H2,1H3

28774222 249454321 0 UIEATEWHFDRYR

U

366.55 UIEATEWHFDRYRU-

UHFFFAOYSA-N

CC(C)COCC(CN(Cc1cc ccc1)c1ccccc1)N1CCC

C1

InChI=1S/C24H34N2O/c1- 21(2)19-27-20-24(25-15-9-

10-16-25)18-26(23-13-7-4-8- 14-23)17-22-11-5-3-6-12- 22/h3-8,11-14,21,24H,9-

10,15-20H2,1-2H3

29508700 12522214 90 RZPAXNJLEKLXN

O

402.66 RZPAXNJLEKLXNO-

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CC(C)CC[C@@H](O)[C

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10-23-21-8-7-19-16- 20(28)12-14-

26(19,4)24(21)13-15- 27(22,23)5/h7,17-18,20- 25,28-29H,6,8-16H2,1-

5H3/t18-,20-,21-,22+,23-,24- ,25+,26-,27+/m0/s1

29511101 236089583 90 RZJQGNCSTQAW

ON

314.36 RZJQGNCSTQAWON-

UHFFFAOYSA-N

CS(=O)(=O)c1ccc(C2= C(c3ccccc3)C(=O)OC2

)cc1

InChI=1S/C17H14O4S/c1- 22(19,20)14-9-7-12(8-10-

14)15-11-21- 17(18)16(15)13-5-3-2-4-6-

13/h2-10H,11H2,1H3

31061915 249455589 0 BFUJHVVEMMWL

HC

388.85 BFUJHVVEMMWLH

C-UHFFFAOYSA-N

O=C(COc1ccc(Cl)cc1) N1CCN(Cc2ccc3c(c2)

OCO3)CC1

InChI=1S/C20H21ClN2O4/c 21-16-2-4-17(5-3-16)25-13- 20(24)23-9-7-22(8-10-23)12- 15-1-6-18-19(11-15)27-14- 26-18/h1-6,11H,7-10,12-

14H2

29491891 443521823 95 JTEGQNOMFQHV

DC

229.26 JTEGQNOMFQHVDC-

UHFFFAOYSA-N

Nc1ccn(C2CSC(CO)O2

)c(=O)n1 InChI=1S/C8H11N3O3S/c9- 5-1-2-11(8(13)10-5)6-4-15- 7(3-12)14-6/h1-2,6-7,12H,3-

4H2,(H2,9,10,13)

28841605 314192331 90 BPHQZTVXXXJVHI 665.87 BPHQZTVXXXJVHI-

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CCCCCCCCCCCC

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43-45(39,40)42-28- 31(36)27-35)44-34(38)26-

24-22-20-18-16-14-12-10-8- 6-4-2/h31-32,35-36H,3-

30H2,1-2H3,(H,39,40)/p- 1/t31?,32-/m1/s1

28810711 1.809E+09 95 FVNFBBAOMBJTS

T

260.34 FVNFBBAOMBJTST-

UHFFFAOYSA-N

O=C1NCC2(CCN(CCc3 ccccc3)CC2)O1

InChI=1S/C15H20N2O2/c18- 14-16-12-15(19-14)7-10-

17(11-8-15)9-6-13-4-2-1-3- 5-13/h1-5H,6- 12H2,(H,16,18)

70605920 343107465 97 KLZWOWYOHUKJ

IG

405.45 KLZWOWYOHUKJIG-

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CCOC(=O)[C@H](CCc 1ccccc1)N[C@@H](C) C(=O)N1C(=O)N(C)C[C

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16(18(25)26)12- 22(3)20(23)28/h5-9,13,15-

16,21H,4,10-12H2,1- 3H3,(H,25,26)/t13-,15-,16-

/m0/s1

27122958 61877571 90 RULKYXXCCZZKD

Z

231.89 RULKYXXCCZZKDZ-

UHFFFAOYSA-N

Oc1cc(Cl)c(Cl)c(Cl)c1C l

InChI=1S/C6H2Cl4O/c7-2-1- 3(11)5(9)6(10)4(2)8/h1,11H

1.36E+08 295179034 0 GOLXNESZZPUPJE 370.49 GOLXNESZZPUPJE-

UHFFFAOYSA-N

Cc1cc(C)c(C2=C(OC(=

O)CC(C)(C)C)C3(CCCC

3)OC2=O)c(C)c1

InChI=1S/C23H30O4/c1-14- 11-15(2)18(16(3)12-14)19-

20(26-17(24)13- 22(4,5)6)23(27-21(19)25)9-

7-8-10-23/h11-12H,7- 10,13H2,1-6H3

30174445 2.477E+09 0 MBZYKEVPFYHD

OH

428.75 MBZYKEVPFYHDOH-

UHFFFAOYSA-N

CC(C)CCCC(C)C1CCC2(

C)C3=C(CCC12C)C1(C)

CCC(O)C(C)(C)C1CC3

InChI=1S/C30H52O/c1- 20(2)10-9-11-21(3)22-14-18-

30(8)24-12-13-25- 27(4,5)26(31)16-17-

28(25,6)23(24)15-19- 29(22,30)7/h20-22,25- 26,31H,9-19H2,1-8H3

30176791 321742992 0 PRYIJAGAEJZDBO 402.66 PRYIJAGAEJZDBO-

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CC(C)CCC[C@@H](C)[

C@H]1CC[C@H]2[C@

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CC[C@]5(C)[C@H]3C

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20-15-24-27(29-24)16- 19(28)11-14-

26(27,5)23(20)12-13- 25(21,22)4/h17-24,28H,6-

16H2,1-5H3/t18- ,19+,20+,21-

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6.03E+08 637672229 90 LHCZDUCPSRJDJT 609.76 LHCZDUCPSRJDJT-

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CCCCCCCCCCCC(=O)O

C[C@H](COP(=O)([O-

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C(=O)CCCCCCCCCCC

InChI=1S/C30H59O10P/c1- 3-5-7-9-11-13-15-17-19-21-

29(33)37-25-28(26-39- 41(35,36)38-24-27(32)23- 31)40-30(34)22-20-18-16-

14-12-10-8-6-4-2/h27-28,31- 32H,3-26H2,1-

2H3,(H,35,36)/p-1/t27- ,28+/m0/s1

1.17E+08 326362435 0 JICJBGPOMZQUB

B

435.95 JICJBGPOMZQUBB-

UHFFFAOYSA-M

CN1c2ccccc2C(NCCCC

CCC(=O)[O-

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InChI=1S/C21H25ClN2O4S/ c1-24-18-9-6-5-8-

16(18)21(23-13-7-3-2-4-10- 20(25)26)17-12-11-

15(22)14- 19(17)29(24,27)28/h5-6,8-

9,11-12,14,21,23H,2- 4,7,10,13H2,1H3,(H,25,26)/ p-1

1.36E+08 428741004 0 KOHIRBRYDXPAM

Z

405.44 KOHIRBRYDXPAMZ-

UHFFFAOYSA-N

OC(CNCC(O)C1CCc2cc (F)ccc2O1)C1CCc2cc(

F)ccc2O1

InChI=1S/C22H25F2NO4/c2 3-15-3-7-19-13(9-15)1-5- 21(28-19)17(26)11-25-12-

18(27)22-6-2-14-10-16(24)4- 8-20(14)29-22/h3-4,7-10,17- 18,21-22,25-27H,1-2,5-6,11-

12H2

1.61E+08 424769307 0 MGSPDRWOUCP

KNZ

260.34 MGSPDRWOUCPKN

Z-UHFFFAOYSA-N

CCN(CC)CCn1c(-c2ccccc2)noc1=N InChI=1S/C14H20N4O/c1-3- 17(4-2)10-11-18-13(16-19-

14(18)15)12-8-6-5-7-9- 12/h5-9,15H,3-4,10-11H2,1-

2H3

27122756 458061710 0 KEWNKZNZRIAIA

K

231.89 KEWNKZNZRIAIAK-

UHFFFAOYSA-N

Oc1c(Cl)c(Cl)cc(Cl)c1C l InChI=1S/C6H2Cl4O/c7-2-1- 3(8)5(10)6(11)4(2)9/h1,11H

28759554 490071638 90 BGZZWXTVIYUUE

Y

438.77 BGZZWXTVIYUUEY-

UHFFFAOYSA-N

CS(=O)(=O)NC(=O)c1c c(Oc2ccc(C(F)(F)F)cc2 Cl)ccc1[N+](=O)[O-]

InChI=1S/C15H10ClF3N2O6 S/c1-28(25,26)20-14(22)10- 7-9(3-4-12(10)21(23)24)27-

13-5-2-8(6- 11(13)16)15(17,18)19/h2-

7H,1H3,(H,20,22)

28512367 1.281E+09 0 VGVRPFIJEJYOFN 230.88 VGVRPFIJEJYOFN-

UHFFFAOYSA-M

[O- ]c1c(Cl)cc(Cl)c(Cl)c1Cl

InChI=1S/C6H2Cl4O/c7-2-1- 3(8)6(11)5(10)4(2)9/h1,11H

/p-1

29546871 457512400 92 PSIFNNKUMBGK

DQ

422.92 PSIFNNKUMBGKDQ-

UHFFFAOYSA-N

CCCCc1nc(Cl)c(CO)n1 Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

InChI=1S/C22H23ClN6O/c1- 2-3-8-20-24-21(23)19(14-

30)29(20)13-15-9-11-16(12- 10-15)17-6-4-5-7-18(17)22-

25-27-28-26-22/h4-7,9- 12,30H,2-3,8,13-

14H2,1H3,(H,25,26,27,28)

30015622 2.477E+09 0 UCTLRSWJYQTBF

Z

384.65 UCTLRSWJYQTBFZ-

UHFFFAOYSA-N

CC(C)CCCC(C)C1CCC2

C3=CC=C4CC(O)CCC4(

C)C3CCC21C

InChI=1S/C27H44O/c1- 18(2)7-6-8-19(3)23-11-12-

24-22-10-9-20-17-21(28)13- 15-26(20,4)25(22)14-16-

27(23,24)5/h9-10,18- 19,21,23-25,28H,6-8,11-

17H2,1-5H3

28779227 12516381 90 AVSXSVCZWQOD

GV

384.65 AVSXSVCZWQODGV-

DPAQBDIFSA-N

CC(C)=CCC[C@@H](C

)[C@H]1CC[C@H]2[C

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InChI=1S/C27H44O/c1- 18(2)7-6-8-19(3)23-11-12-

24-22-10-9-20-17-21(28)13- 15-26(20,4)25(22)14-16- 27(23,24)5/h7,9,19,21- 25,28H,6,8,10-17H2,1- 5H3/t19-,21+,22+,23-

,24+,25+,26+,27-/m1/s1

28791967 415099536 0 JOMHSQGEWSN

UKU

475.68 JOMHSQGEWSNUK

U-UHFFFAOYSA-N

CN(C)S(=O)(=O)c1ccc 2c(c1)N(CCCN1CCC(C CO)CC1)c1ccccc1S2

InChI=1S/C24H33N3O3S2/c 1-25(2)32(29,30)20-8-9-24-

22(18-20)27(21-6-3-4-7- 23(21)31-24)14-5-13-26-15-

10-19(11-16-26)12-17- 28/h3-4,6-9,18-19,28H,5,10-

17H2,1-2H3

27928285 344667119 90 RIOXQFHNBCKOK

P

290.32 RIOXQFHNBCKOKP-

UHFFFAOYSA-N

CCCCNC(=O)n1c(NC(=

O)OC)nc2ccccc21 InChI=1S/C14H18N4O3/c1- 3-4-9-15-13(19)18-11-8-6-5-

7-10(11)16-12(18)17- 14(20)21-2/h5-8H,3-

4,9H2,1- 2H3,(H,15,19)(H,16,17,20)

28841006 390382973 97 DBOUGBAQLIXZL

V

346.93 DBOUGBAQLIXZLV-

UHFFFAOYSA-N

CCN(CC)CCCN1c2cccc c2Sc2ccc(Cl)cc21

InChI=1S/C19H23ClN2S/c1- 3-21(4-2)12-7-13-22-16-8-5-

6-9-18(16)23-19-11-10- 15(20)14-17(19)22/h5-6,8- 11,14H,3-4,7,12-13H2,1-

2H3

29255353 329155135 95 ONEYFZXGNFNRJ

H

176.26 ONEYFZXGNFNRJH-

UHFFFAOYSA-N

Cc1ccc(N2CCNCC2)cc

InChI=1S/C11H16N2/c1-10- 2-4-11(5-3-10)13-8-6-12-7- 9-13/h2-5,12H,6-9H2,1H3

28768975 320856955 97 CGNMLOKEMNB

UAI

289.36 CGNMLOKEMNBUAI-

UHFFFAOYSA-N

O=C(CS(=O)C(c1ccccc 1)c1ccccc1)NO

InChI=1S/C15H15NO3S/c17- 14(16-18)11-20(19)15(12-7-

3-1-4-8-12)13-9-5-2-6-10- 13/h1-

10,15,18H,11H2,(H,16,17)

27156616 295177467 0 VDTNNGKXZGSZI

P

271.34 VDTNNGKXZGSZIP-

UHFFFAOYSA-N

CCCCNC(=O)NS(=O)(=

O)c1ccc(N)cc1 InChI=1S/C11H17N3O3S/c1-

2-3-8-13-11(15)14- 18(16,17)10-6-4-9(12)5-7-

10/h4-7H,2- 3,8,12H2,1H3,(H2,13,14,15)

28771288 517309204 95 PWZDJIUQHUGFR

J

196.68 PWZDJIUQHUGFRJ-

UHFFFAOYSA-N

Clc1ccccc1N1CCNCC1 InChI=1S/C10H13ClN2/c11- 9-3-1-2-4-10(9)13-7-5-12-6-

8-13/h1-4,12H,5-8H2

28762172 326361615 0 NUFNQYOELLVIP

L

361.66 NUFNQYOELLVIPL-

UHFFFAOYSA-N

O=C(O)c1cc(Oc2ccc(C (F)(F)F)cc2Cl)ccc1[N+]

(=O)[O-]

InChI=1S/C14H7ClF3NO5/c 15-10-5-7(14(16,17)18)1-4-

12(10)24-8-2-3- 11(19(22)23)9(6-

8)13(20)21/h1-6H,(H,20,21)

28811496 12523199 90 BPLYVSYSBPLDOA 652.15 BPLYVSYSBPLDOA-

GYOJGHLZSA-N

CCCCCCCCCCCCCCCC

CCCCCCCC(=O)N[C@

H](CO)[C@H](O)CCCC

CCCCCCCCCCC

InChI=1S/C42H85NO3/c1-3- 5-7-9-11-13-15-17-18-19-20- 21-22-23-24-26-28-30-32- 34-36-38-42(46)43-40(39- 44)41(45)37-35-33-31-29- 27-25-16-14-12-10-8-6-4-

2/h40-41,44-45H,3-39H2,1- 2H3,(H,43,46)/t40-,41-

/m1/s1

28761437 12521004 90 LPLLVINFLBSFRP 163.22 LPLLVINFLBSFRP-

UHFFFAOYSA-N

CNC(C)C(=O)c1ccccc1 InChI=1S/C10H13NO/c1-

8(11-2)10(12)9-6-4-3-5-7- 9/h3-8,11H,1-2H3

30180669 1.522E+09 90 WRGQSWVCFNIU

NZ

435.52 WRGQSWVCFNIUNZ-

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CCCCCCCC/C=C\CCCC

CCCC(=O)OC[C@@H](

O)COP(=O)([O-])O

InChI=1S/C21H41O7P/c1-2- 3-4-5-6-7-8-9-10-11-12-13- 14-15-16-17-21(23)27-18-

20(22)19-28- 29(24,25)26/h9-

10,20,22H,2-8,11- 19H2,1H3,(H2,24,25,26)/p-

1/t20-/m1/s1

30180663 388541326 90 NPDSHTNEKLQQI

J

296.45 NPDSHTNEKLQQIJ-

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CCCCC/C=C\C=C\[C@

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InChI=1S/C18H32O3/c1-2-3- 4-5-6-8-11-14-17(19)15-12-

9-7-10-13-16- 18(20)21/h6,8,11,14,17,19

H,2-5,7,9-10,12-13,15- 16H2,1H3,(H,20,21)/t17-

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28757084 344682190 90 OAYXUHPQHDHD

DZ

162.23 OAYXUHPQHDHDDZ-

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CCCCOCCOCCO InChI=1S/C8H18O3/c1-2-3-

5-10-7-8-11-6-4-9/h9H,2- 8H2,1H3

28797543 1.843E+09 98 HDOVUKNUBWV

HOX

324.34 HDOVUKNUBWVHO

X-QMMMGPOBSA-

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CC(C)[C@H](N)C(=O)

OCCOCn1cnc2c(O)nc(

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30175416 110961458 0 RJECHNNFRHZQK

U

651.12 RJECHNNFRHZQKU-

XNTGVSEISA-N

CCCCCCCC/C=C\CCCC

CCCC(=O)O[C@H]1CC

[C@@]2(C)C(=CC[C@

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38-30-32-44(5)37(34-38)26- 27-39-41-29-28-40(36(4)24- 22-23-35(2)3)45(41,6)33-31-

42(39)44/h14-15,26,35- 36,38-42H,7-13,16-25,27-

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28759076 423882304 92 WIKYUJGCLQQFN

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373.95 WIKYUJGCLQQFNW-

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28762412 390358299 0 GBNHEBQXJVDXS

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197.45 GBNHEBQXJVDXSW-

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3(10)2-5(8)6(4)9/h1-2,10H

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QFM

149.1 KFKMGUPDWTWQF

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3H

28781789 371385382 95 LXBIFEVIBLOUGU 163.17 LXBIFEVIBLOUGU-

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H]1O

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2.41E+08 241404801 97 WJBLNOPPDWQ

MCH

339.44 WJBLNOPPDWQMC

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C=C1CC[C@@]2(O)C3

Cc4ccc(O)c5c4[C@@]

2(CCN3CC2CC2)[C@H

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28809404 12522304 90 ZZHVXIPXTCBVBE 904.04 ZZHVXIPXTCBVBE-

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30(43(64)65)51- 38(59)32(24-28-13-5-2-6-14- 28)52-40(61)35-18-10-22- 55(35)42(63)33(26-56)53-

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2.43E+08 249456703 0 AYRXSINWFIIFAE 342.3 AYRXSINWFIIFAE-

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28778971 390372452 0 RTGHRDFWYQHV

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28846067 61877721 90 GZIFEOYASATJEH 402.66 GZIFEOYASATJEH-

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Cc1cc(O)cc2c1O[C@](

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27/h18-22,28H,7-17H2,1- 6H3/t21-,22-,27-/m1/s1

27187526 110964038 0 ZYGHJZDHTFUPRJ 146.14 ZYGHJZDHTFUPRJ-

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28246561 2.876E+09 95 SWEDAZLCYJDAG

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116.21 SWEDAZLCYJDAGW-

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100.12 UIERETOOQGIECD-

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2H3,(H,6,7)

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158.58 FVZQMMMRFNURS

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931.11 QMMRCKSBBNJCM

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C(=O)C(N)CCCN=C(N)

N)C(C)C)C(=O)NC(Cc1 cnc[nH]1)C(=O)N1CC

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29-15-17-31(59)18-16- 29)53-42(63)37(26(2)3)56- 39(60)32(47)13-9-19-51-

46(48)49)43(64)54-34(23- 30-24-50-25-52-

30)44(65)58-20-10-14- 36(58)41(62)55-

35(45(66)67)22-28-11-7-6-8- 12-28/h6-8,11-12,15-18,24-

27,32-38,59H,5,9-10,13- 14,19-23,47H2,1-

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28760913 110962057 0 GHVNFZFCNZKVN

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172.27 GHVNFZFCNZKVNT-

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27928802 12521637 90 UTSVPXMQSFGQ

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324.29 UTSVPXMQSFGQTM-

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28776482 249451623 0 XEZVDURJDFGER

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354.62 XEZVDURJDFGERA-

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23(24)25/h2- 22H2,1H3,(H,24,25)

28928164 127645194 90 SQQWBSBBCSFQ

GC

318.41 SQQWBSBBCSFQGC-

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29418239 509964184 0 XUBZAPUHUZGU

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350.42 XUBZAPUHUZGUGX-

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16(21)13(2)19-18(23)25-12- 14-9-7-6-8-10-14/h6-

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2.34E+08 1.064E+09 85 CNYMBHPFLJWLJ

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278.29 CNYMBHPFLJWLJW-

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144.21 WWZKQHOCKIZLM

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47709428 249451758 0 BPYKTIZUTYGOLE 584.67 BPYKTIZUTYGOLE-

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27(20)14-25-18(5)23(10-12- 31(40)41)29(35-25)15-28-

22(9-11- 30(38)39)17(4)24(34-28)13-

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28792009 117311086 90 KHAVLLBUVKBTB

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2.43E+08 490071614 90 AAPVQEMYVNZI

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422.93 AAPVQEMYVNZIOO-

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132.16 AHLPHDHHMVZTML-

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28756674 110960590 0 KHPXUQMNIQBQ

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132.07 KHPXUQMNIQBQEV-

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O=C(O)CC(=O)C(=O)O InChI=1S/C4H4O5/c5- 2(4(8)9)1-

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27725199 110959554 0 HCIBTBXNLVOFE

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29524072 321743641 0 MECHNRXZTMCU

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10,12-13,19-20,22,25- 27,29H,4,7-8,11,14-18H2,1-

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28956238 410503896 95 QJCNLJWUIOIM

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231.29 QJCNLJWUIOIMMF-

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28802776 390510394 95 ATCKJLDGNXGLA

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248.43 ATCKJLDGNXGLAO-

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28796030 12519022 90 VZCCETWTMQHE

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278.44 VZCCETWTMQHEPK-

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28711522 410501678 95 QKFJKGMPGYRO

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28758166 490071615 90 UOAMTSKGCBMZ

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15(13-11-14)16(17)18/h10- 13,17-18H,2-9H2,1H3

28829781 457038820 95 PICGPEBVZGCYBV 140.23 PICGPEBVZGCYBV-

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28779448 1.281E+09 0 KLZGKIDSEJWED

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130.19 KLZGKIDSEJWEDW-

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1.52E+08 412121304 95 DKXNBNKWCZZM

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342.3 DKXNBNKWCZZMJT-

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28761009 110960936 0 ALSTYHKOOCGGF

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268.48 ALSTYHKOOCGGFT-

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28764834 1.281E+09 0 GNGACRATGGDK

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28778131 117310751 90 GJWSUKYXUMV

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28775956 110962016 0 KKSDGJDHHZEW

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164.16 KKSDGJDHHZEWEP-

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390.34 LPTITAGPBXDDGR-

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InChI=1S/C16H22O11/c1- 7(17)22-6-12-13(23-

8(2)18)14(24-9(3)19)15(25- 10(4)20)16(27-12)26-

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28756930 311769438 97 LMBWSYZSUOEY

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148.28 LMBWSYZSUOEYSN-

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199.1 USRGIUJOYOXOQJ-

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2(3(5)4(6)7)11- 12(8,9)10/h2-

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28760943 110960720 0 ISYWECDDZWTKF

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298.51 ISYWECDDZWTKFF-

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CCC(=O)O

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28813545 311765446 97 AXFYFNCPONWU

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C(=N)N)NC(=O)[C@@

H](N)CC(=O)O)C(C)C)

C(=O)N[C@@H](Cc1c [nH]cn1)C(=O)N1CCC[ C@H]1C(=O)N[C@@ H](Cc1ccccc1)C(=O)O

InChI=1S/C50H71N13O12/c 1-5-28(4)41(47(72)59-36(23-

31-25-54-26-56- 31)48(73)63-20-10-14-

38(63)45(70)60- 37(49(74)75)22-29-11-7-6-8- 12-29)62-44(69)35(21-30- 15-17-32(64)18-16-30)58-

46(71)40(27(2)3)61- 43(68)34(13-9-19-55-

50(52)53)57- 42(67)33(51)24-

39(65)66/h6-8,11-12,15- 18,25-28,33-38,40-

41,64H,5,9-10,13-14,19- 24,51H2,1-

4H3,(H,54,56)(H,57,67)(H,5 8,71)(H,59,72)(H,60,70)(H,6 1,68)(H,62,69)(H,65,66)(H,7 4,75)(H4,52,53,55)/t28-,33- ,34-,35-,36-,37-,38-,40-,41-

/m0/s1

29507384 127646896 90 XNOPRXBHLZRZK

H

1007.21 XNOPRXBHLZRZKH-

DSZYJQQASA-N

CC[C@H](C)[C@@H]1

NC(=O)[C@H](Cc2ccc( O)cc2)NC(=O)[C@@H

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O)N2CCC[C@H]2C(=O

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=O)NCC(N)=O)NC(=O)

[C@H](CC(N)=O)NC(=

O)[C@H](CCC(N)=O)N

C1=O

InChI=1S/C43H66N12O12S 2/c1-5-22(4)35-42(66)49-

26(12-13- 32(45)57)38(62)51-29(17- 33(46)58)39(63)53-30(20- 69-68-19-25(44)36(60)50-

28(40(64)54-35)16-23-8-10- 24(56)11-9-23)43(67)55-14- 6-7-31(55)41(65)52-27(15-

21(2)3)37(61)48-18- 34(47)59/h8-11,21-22,25-

31,35,56H,5-7,12- 20,44H2,1-

4H3,(H2,45,57)(H2,46,58)(H 2,47,59)(H,48,61)(H,49,66)( H,50,60)(H,51,62)(H,52,65)( H,53,63)(H,54,64)/t22-,25- ,26-,27-,28-,29-,30-,31-,35-

/m0/s1

29924966 457512401 92 JCQLYHFGKNRPG

E

342.3 JCQLYHFGKNRPGE-

UHFFFAOYSA-N

OCC1OC(OC2C(CO)O

C(O)(CO)C2O)C(O)C(O

)C1O

InChI=1S/C12H22O11/c13- 1-4-6(16)7(17)8(18)11(21- 4)22-9-5(2-14)23-12(20,3-

15)10(9)19/h4-11,13-20H,1- 3H2

28524353 1.296E+09 0 XNGIFLGASWRN

HJ

164.12 XNGIFLGASWRNHJ-

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O=C([O- ])c1ccccc1C(=O)[O-]

InChI=1S/C8H6O4/c9- 7(10)5-3-1-2-4- 6(5)8(11)12/h1-

4H,(H,9,10)(H,11,12)/p-2

27513064 72540377 90 MCQOWYALZVK

MAR

149.1 MCQOWYALZVKMA

R-UHFFFAOYSA-N

O=C1OC(=O)c2ncccc2

InChI=1S/C7H3NO3/c9-6-4- 2-1-3-8-5(4)7(10)11-6/h1-

3H

28830369 12267088 90 ACWBBAGYTKWB

CD

215.64 ACWBBAGYTKWBC

D-UHFFFAOYSA-N

NC(Cc1ccc(O)c(Cl)c1)

C(=O)O InChI=1S/C9H10ClNO3/c10-

6-3-5(1-2-8(6)12)4- 7(11)9(13)14/h1-

3,7,12H,4,11H2,(H,13,14)

28447471 117273552 90 XMHIUKTWLZUK

EX

396.7 XMHIUKTWLZUKEX-

UHFFFAOYSA-N

CCCCCCCCCCCCCCCC

CCCCCCCCCC(=O)O

InChI=1S/C26H52O2/c1-2-3- 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/h2- 25H2,1H3,(H,27,28)

28835111 372908266 95 LTFHNKUKQYVH

DX

152.15 LTFHNKUKQYVHDX-

UHFFFAOYSA-N

Cc1cc(C(=O)O)ccc1O InChI=1S/C8H8O3/c1-5-4- 6(8(10)11)2-3-7(5)9/h2-

4,9H,1H3,(H,10,11)

28792532 344679670 90 LVYLCBNXHHHPS

B

182.18 LVYLCBNXHHHPSB-

UHFFFAOYSA-N

O=C(OCCO)c1ccccc1O InChI=1S/C9H10O4/c10-5-6-

13-9(12)7-3-1-2-4- 8(7)11/h1-4,10-11H,5-6H2

29926212 314193963 90 QIGJYVCQYDKYD

W

342.3 QIGJYVCQYDKYDW-

NSYYTRPSSA-N

OC[C@H]1O[C@H](O

[C@@H]2[C@@H](O)

C(O)O[C@H](CO)[C@

H]2O)[C@H](O)[C@ @H](O)[C@@H]1O

InChI=1S/C12H22O11/c13- 1-3-5(15)7(17)8(18)12(22- 3)23-10-6(16)4(2-14)21- 11(20)9(10)19/h3-20H,1- 2H2/t3-,4-,5-,6-,7+,8-,9-

,10+,11?,12-/m1/s1

1.84E+09 1.843E+09 98 HCXVJBMSMIARI

N

412.7 HCXVJBMSMIARIN-

UMTDVVOCSA-N

CC[C@H](/C=C/[C@

@H](C)[C@H]1CC[C@

@H]2[C@H]3CC=C4C[

C@@H](O)CC[C@]4(

C)[C@@H]3CC[C@@]

12C)C(C)C

InChI=1S/C29H48O/c1-7- 21(19(2)3)9-8-20(4)25-12-

13-26-24-11-10-22-18- 23(30)14-16-

28(22,5)27(24)15-17- 29(25,26)6/h8-10,19-21,23-

27,30H,7,11-18H2,1- 6H3/t20-,21-,23+,24-,25-,26-

,27-,28+,29+/m1/s1

4.44E+08 443520462 95 ITZMJCSORYKOSI 496.57 ITZMJCSORYKOSI-

UHFFFAOYSA-N

CC(N)C(=O)N1CCCC1C

(=O)NCC(=O)N1CCCC

1C(=O)NC(CCCN=C(N)

N)C(=O)O

InChI=1S/C21H36N8O6/c1- 12(22)19(33)29-10-4-6-

14(29)17(31)26-11- 16(30)28-9-3-7- 15(28)18(32)27-

13(20(34)35)5-2-8-25- 21(23)24/h12-15H,2-

11,22H2,1H3,(H,26,31)(H,2 7,32)(H,34,35)(H4,23,24,25)

1.01E+08 326360513 0 GFYLSDSUCHVOR

B

281.27 GFYLSDSUCHVORB-

DFKYELRASA-N

Cn1cnc2c(ncn2[C@@ H]2OC(CO)C(O)C2O)c

1=N

InChI=1S/C11H15N5O4/c1- 15-3-14-10-6(9(15)12)13-4-

16(10)11-8(19)7(18)5(2- 17)20-11/h3-5,7-8,11-12,17- 19H,2H2,1H3/t5?,7?,8?,11-

/m1/s1

30175452 249451676 0 NAACPBBQTFFYQ

B

649.1 NAACPBBQTFFYQB-

XNTGVSEISA-N

CCCCC/C=C\C/C=C\CC

CCCCCC(=O)O[C@H]1

CC[C@@]2(C)C(=CC[C

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C@@]2(C)[C@H]3CC[

C@@H]2[C@H](C)CC

CC(C)C)C1

InChI=1S/C45H76O2/c1-7-8- 9-10-11-12-13-14-15-16-17- 18-19-20-21-25-43(46)47-

38-30-32-44(5)37(34-38)26- 27-39-41-29-28-40(36(4)24- 22-23-35(2)3)45(41,6)33-31-

42(39)44/h11-12,14- 15,26,35-36,38-42H,7-

10,13,16-25,27-34H2,1- 6H3/t36-,38+,39+,40-

,41+,42+,44+,45-/m1/s1

28942747 428295482 95 VOXXWSYKYCBW

HO

166.18 VOXXWSYKYCBWH

O-UHFFFAOYSA-N

O=C(O)C(O)Cc1ccccc1 InChI=1S/C9H10O3/c10- 8(9(11)12)6-7-4-2-1-3-5-

7/h1-5,8,10H,6H2,(H,11,12)

28844013 321739663 0 SYTBZMRGLBWN

TM

244.26 SYTBZMRGLBWNT

M-SNVBAGLBSA-N

C[C@@H](C(=O)O)c1 ccc(-c2ccccc2)c(F)c1

InChI=1S/C15H13FO2/c1- 10(15(17)18)12-7-8-

13(14(16)9-12)11-5-3-2-4-6- 11/h2-

10H,1H3,(H,17,18)/t10- /m1/s1

28757364 344683581 90 SPSSULHKWOKEE

L

227.13 SPSSULHKWOKEEL-

UHFFFAOYSA-N

Cc1c([N+](=O)[O- ])cc([N+](=O)[O-

])cc1[N+](=O)[O-]

InChI=1S/C7H5N3O6/c1-4- 6(9(13)14)2-5(8(11)12)3- 7(4)10(15)16/h2-3H,1H3

2.43E+08 346999356 90 AJRJPORIQGYFM

T

277.41 AJRJPORIQGYFMT-

UHFFFAOYSA-N

C/C=C1\N(C)C(C)CC1(

c1ccccc1)c1ccccc1

InChI=1S/C20H23N/c1-4-19- 20(15-16(2)21(19)3,17-11-7- 5-8-12-17)18-13-9-6-10-14- 18/h4-14,16H,15H2,1-3H3

28758407 110959155 0 UCNVFOCBFJOQA

L

318.03 UCNVFOCBFJOQAL-

UHFFFAOYSA-N

ClC(Cl)=C(c1ccc(Cl)cc1 )c1ccc(Cl)cc1

InChI=1S/C14H8Cl4/c15-11- 5-1-9(2-6-

11)13(14(17)18)10-3-7- 12(16)8-4-10/h1-8H

27927578 640943334 95 SHGAZHPCJJPHSC 300.44 SHGAZHPCJJPHSC-

UHFFFAOYSA-N

CC(C=CC1=C(C)CCCC1

(C)C)=CC=CC(C)=CC(=

O)O

InChI=1S/C20H28O2/c1- 15(8-6-9-16(2)14-

19(21)22)11-12-18-17(3)10- 7-13-20(18,4)5/h6,8-9,11-

12,14H,7,10,13H2,1- 5H3,(H,21,22)

1.29E+08 458082133 0 RDYMFSUJUZBW

LH

406.93 RDYMFSUJUZBWLH-

QTSFFCDASA-N

O=S1OCC2C(CO1)[C@

@]1(Cl)C(Cl)=C(Cl)[C

@]2(Cl)C1(Cl)Cl

InChI=1S/C9H6Cl6O3S/c10- 5-6(11)8(13)4-2-18-

19(16)17-1- 3(4)7(5,12)9(8,14)15/h3-

4H,1-2H2/t3?,4?,7-,8+,19?

28114913 110960711 0 TUNFSRHWOTW

DNC

228.38 TUNFSRHWOTWDN

C-UHFFFAOYSA-N

CCCCCCCCCCCCCC(=O

)O InChI=1S/C14H28O2/c1-2-3-

4-5-6-7-8-9-10-11-12-13- 14(15)16/h2-

13H2,1H3,(H,15,16)

70703007 947230242 95 JXRLHZCEMXTCB

N

1076.23 JXRLHZCEMXTCBN-

DIBGMJQNSA-N

N=C(N)NCCC[C@H](N

)C(=O)N1CCC[C@H]1

C(=O)N1C[C@H](O)C[

C@H]1C(=O)NCC(=O)

N[C@@H](Cc1ccccc1)

C(=O)N[C@@H](CO)C

(=O)N1CCC[C@H]1C(

=O)N[C@@H](Cc1ccc cc1)C(=O)N[C@@H](

CCCNC(=N)N)C(=O)O

InChI=1S/C50H73N15O12/c 51-32(15-7-19-56-

49(52)53)45(73)64-22-10- 18-38(64)47(75)65-27-

31(67)25-39(65)43(71)58- 26-40(68)59-34(23-29-11-3- 1-4-12-29)41(69)62-36(28-

66)46(74)63-21-9-17- 37(63)44(72)61-35(24-30- 13-5-2-6-14-30)42(70)60- 33(48(76)77)16-8-20-57- 50(54)55/h1-6,11-14,31-

39,66-67H,7-10,15- 28,51H2,(H,58,71)(H,59,68) (H,60,70)(H,61,72)(H,62,69) (H,76,77)(H4,52,53,56)(H4, 54,55,57)/t31- ,32+,33+,34+,35+,36+,37+,3

8+,39+/m1/s1

29514761 1.281E+09 0 ZKMNUMMKYBV

TFN

274.41 ZKMNUMMKYBVTF

N-HNNXBMFYSA-N

CCCN1CCCC[C@H]1C(

=O)Nc1c(C)cccc1C

InChI=1S/C17H26N2O/c1-4- 11-19-12-6-5-10-

15(19)17(20)18-16-13(2)8-7- 9-14(16)3/h7-9,15H,4-6,10- 12H2,1-3H3,(H,18,20)/t15-

/m0/s1

29926079 127644675 90 ZJUKTBDSGOFHS

H

384.42 ZJUKTBDSGOFHSH-

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Nc1ncnc2c1ncn2[C@

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InChI=1S/C14H20N6O5S/c1 5-6(14(23)24)1-2-26-3-7-

9(21)10(22)13(25-7)20-5-19- 8-11(16)17-4-18-

12(8)20/h4-7,9-10,13,21- 22H,1-

3,15H2,(H,23,24)(H2,16,17, 18)/t6-

,7+,9+,10+,13+/m0/s1

28776337 428297209 95 BOTWFXYSPFMF

NR

296.54 BOTWFXYSPFMFNR-

UHFFFAOYSA-N

C/C(=C\CO)CCCC(C)C

CCC(C)CCCC(C)C

InChI=1S/C20H40O/c1-

17(2)9-6-10-18(3)11-7-12- 19(4)13-8-14-20(5)15-16-

21/h15,17-19,21H,6- 14,16H2,1-5H3

30175262 321741739 0 ZAYHVCMSTBRAB

G

257.25 ZAYHVCMSTBRABG-

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Cc1cn([C@@H]2O[C

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C@H]2O)c(=O)nc1N

InChI=1S/C10H15N3O5/c1- 4-2-13(10(17)12-8(4)11)9-

7(16)6(15)5(3-14)18-9/h2,5- 7,9,14-

16H,3H2,1H3,(H2,11,12,17) /t5-,6-,7-,9-/m1/s1

28800768 390487625 95 NGNKMRBGZPDA

BE

225.14 NGNKMRBGZPDABE-

UHFFFAOYSA-N

Fc1c(F)c(F)c(N=C=S)c( F)c1F

InChI=1S/C7F5NS/c8-2- 3(9)5(11)7(13-1- 14)6(12)4(2)10

27135246 110960769 0 UKMSUNONTOP

OIO

340.59 UKMSUNONTOPOI

O-UHFFFAOYSA-N

CCCCCCCCCCCCCCCC

CCCCCC(=O)O

InChI=1S/C22H44O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-14-

15-16-17-18-19-20-21- 22(23)24/h2-

21H2,1H3,(H,23,24)

1.85E+08 314196680 90 CBIDRCWHNCKST

O

246.09 CBIDRCWHNCKSTO-

UHFFFAOYSA-N

CC(C)=CCOP(=O)(O)O

P(=O)(O)O InChI=1S/C5H12O7P2/c1-

5(2)3-4-11-14(9,10)12- 13(6,7)8/h3H,4H2,1-

2H3,(H,9,10)(H2,6,7,8)

28247853 344668477 90 IAKOZHOLGAGEJ

T

345.65 IAKOZHOLGAGEJT-

UHFFFAOYSA-N

COc1ccc(C(c2ccc(OC) cc2)C(Cl)(Cl)Cl)cc1 InChI=1S/C16H15Cl3O2/c1-

20-13-7-3-11(4-8-…

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