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PDF 4 MB Posted May 28, 2020

Attached to: ORGANIC CHEMICALS - AMENDMENT II
Solicitation number: 1333ND20QNB640217
Issued by: Department of Commerce National Institute of Standards and Technology

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File	Type	Posted
Tandem Only.pdf	PDF	May 28, 2020
Attachment I Final SOW.docx	DOCX document	May 20, 2020
COMBINED SYNOPSIS.docx	DOCX document	May 20, 2020
Attachment II Final Chemical List.xlsx	XLSX spreadsheet	May 20, 2020

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Structure_ID CNC_ID Purity InChIKey (No stereochemistry) MW InChIKey SMILES InChI Price Comments

70742906 424769025 0 WHIBWOZZFXEMNL 321.16 WHIBWOZZFXEMNL-UHFFFAOYSA-N

O=c1c(Cl)nc(Cl)c(-c2ccccc2)n1Cc1ccco1

InChI=1S/C15H10Cl2N2O2/c1 6-13-12(10-5-2-1-3-6- 10)19(15(20)14(17)18-13)9- 11-7-4-8-21-11/h1-8H,9H2

28505478 390554479 0 XBOQCIVRIFOJCP 262.01 XBOQCIVRIFOJCP-UHFFFAOYSA-N

N#Cc1cc([N+](=O)[O- ])c(Cl)c([N+](=O)[O-])c1Cl

InChI=1S/C7HCl2N3O4/c8-5- 3(2-10)1- 4(11(13)14)6(9)7(5)12(15)16/ h1H

70252696 457508754 95 CRXGGNZLPTXQHB 183.04 CRXGGNZLPTXQHB-UHFFFAOYSA-N CC(CO)(CO)CBr InChI=1S/C5H11BrO2/c1-5(2- 6,3-7)4-8/h7-8H,2-4H2,1H3

161351550 375279482 0 HZWBLFWDSWTRPC 224.26 HZWBLFWDSWTRPC-UHFFFAOYSA-N CCOC(=O)C(C)Oc1cccc(OC)c1

InChI=1S/C12H16O4/c1-4-15- 12(13)9(2)16-11-7-5-6-10(8- 11)14-3/h5-9H,4H2,1-3H3

28803393 68598146 90 FHMRJRSOWRCSKA 201.18 FHMRJRSOWRCSKA-UHFFFAOYSA-N O=C=NS(=O)(=O)c1ccc(F)cc1

InChI=1S/C7H4FNO3S/c8-6-1- 3-7(4-2-6)13(11,12)9-5-10/h1- 4H

27933000 1280624869 0 SFRJKPJFXZQVIA 278.33 SFRJKPJFXZQVIA-UHFFFAOYSA-N Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1

InChI=1S/C13H14N2O3S/c1-9- 2-5-11(6-3-9)15-12-7-4- 10(14)8- 13(12)19(16,17)18/h2- 8,15H,14H2,1H3,(H,16,17,18)

214036446 2030219353 97 IXCSYEVJOAWXRH 330.34 IXCSYEVJOAWXRH-UHFFFAOYSA-N

O=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

InChI=1S/C16H11FN2O3S/c1 7-15-6-2-1-5-14(15)16-8- 12(11-20)10- 19(16)23(21,22)13-4-3-7-18-9- 13/h1-11H

28193893 249463241 0 MVMATNKFDAXVDH 279.52

MVMATNKFDAXVDH-UHFFFAOYSA-

N CCOc1cc(C=O)c(Br)c(Cl)c1O

InChI=1S/C9H8BrClO3/c1-2- 14-6-3-5(4- 12)7(10)8(11)9(6)13/h3- 4,13H,2H2,1H3

258813578 1762269872 95 PXIOYTIEFZXIMY 249.52 PXIOYTIEFZXIMY-UHFFFAOYSA-N Clc1cncc2sc(Br)nc12

InChI=1S/C6H2BrClN2S/c7-6- 10-5-3(8)1-9-2-4(5)11-6/h1- 2H

30553968 412109642 0 KBWHYRUAHXHHFO 177.07 KBWHYRUAHXHHFO-UHFFFAOYSA-N BrCc1ccsc1 InChI=1S/C5H5BrS/c6-3-5-1-2- 7-4-5/h1-2,4H,3H2

28829552 2202297732 95 JCJUKCIXTRWAQY 188.18 JCJUKCIXTRWAQY-UHFFFAOYSA-N O=C(O)c1cccc2cc(O)ccc12

InChI=1S/C11H8O3/c12-8-4-5- 9-7(6-8)2-1-3- 10(9)11(13)14/h1- 6,12H,(H,13,14)

101060357 156332536 90 KANLQQZRNHDXHE 230.13 KANLQQZRNHDXHE-UHFFFAOYSA-N Cc1cc(Br)ccc1C(N)=S

InChI=1S/C8H8BrNS/c1-5-4- 6(9)2-3-7(5)8(10)11/h2- 4H,1H3,(H2,10,11)

27260018 640765539 92 VCZGAOMAWKGNEF 328.33

VCZGAOMAWKGNEF-UHFFFAOYSA-

O=[N+]([O- ])c1ccc(N2CCN(c3ccc([N+](=O)[O- ])cc3)CC2)cc1

InChI=1S/C16H16N4O4/c21- 19(22)15-5-1-13(2-6-15)17-9- 11-18(12-10-17)14-3-7-16(8-4- 14)20(23)24/h1-8H,9-12H2

30058911 183174470 92 NSIXQDMKFBNVGX 320.39 NSIXQDMKFBNVGX-UHFFFAOYSA-N

N#Cc1ccc(OCCCCCCOc2ccc(C#N)cc2) cc1

InChI=1S/C20H20N2O2/c21- 15-17-5-9-19(10-6-17)23-13-3- 1-2-4-14-24-20-11-7-18(16- 22)8-12-20/h5-12H,1-4,13- 14H2

70799289 375269373 0 ARKJMTOSOBNTRN 260.31 ARKJMTOSOBNTRN-UHFFFAOYSA-N COc1cccc(Sc2ccccc2)c1C(=O)O

InChI=1S/C14H12O3S/c1-17- 11-8-5-9- 12(13(11)14(15)16)18-10-6-3- 2-4-7-10/h2- 9H,1H3,(H,15,16)

27938370 509440789 0 FLCPERRDPXWFDK 183.25 FLCPERRDPXWFDK-UHFFFAOYSA-N CC(=O)CC(=O)NC1CCCCC1

InChI=1S/C10H17NO2/c1- 8(12)7-10(13)11-9-5-3-2-4-6- 9/h9H,2-7H2,1H3,(H,11,13)

30457105 375280226 0 OSFCGPVNQAPOHW 196.68 OSFCGPVNQAPOHW-UHFFFAOYSA-N CC(O)(c1ccc(Cl)cc1)C1CC1

InChI=1S/C11H13ClO/c1- 11(13,8-2-3-8)9-4-6-10(12)7- 5-9/h4-8,13H,2-3H2,1H3

311296761 1280649349 0 IQYUMMQGKQJXIB 291.33 IQYUMMQGKQJXIB-UHFFFAOYSA-N

CC(C)(C)OC(=O)N1CCN2C(C1)C(=O)N

S2(=O)=O

InChI=1S/C10H17N3O5S/c1- 10(2,3)18-9(15)12-4-5-13-7(6- 12)8(14)11- 19(13,16)17/h7H,4-6H2,1- 3H3,(H,11,14)

70587438 375307410 0 AZFUMZRIDXIUQM 156.27 AZFUMZRIDXIUQM-UHFFFAOYSA-N C=CC(O)C(CC)CCCC

InChI=1S/C10H20O/c1-4-7-8- 9(5-2)10(11)6-3/h6,9-11H,3- 5,7-8H2,1-2H3

70885568 375256587 0 ACOFACMTVIGUGM 180.16 ACOFACMTVIGUGM-UHFFFAOYSA-N COC(=O)C(=O)c1ccc(O)cc1

InChI=1S/C9H8O4/c1-13- 9(12)8(11)6-2-4-7(10)5-3- 6/h2-5,10H,1H3

28843830 321744816 0 XSLYISNQTJHKMP 425.99 XSLYISNQTJHKMP-UHFFFAOYSA-N

O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)

(F)I

InChI=1S/C4F9IO3S/c5- 1(6,14)2(7,8)17- 3(9,10)4(11,12)18(13,15)16

116261175 249468965 0 DGPHYMXDTCVORL 197.2 DGPHYMXDTCVORL-UHFFFAOYSA-N NC1CCC(OCC(F)(F)F)CC1

InChI=1S/C8H14F3NO/c9- 8(10,11)5-13-7-3-1-6(12)2-4- 7/h6-7H,1-5,12H2

947252827 1063799885 98 VOVZXURTCKPRDQ 449.85 VOVZXURTCKPRDQ-CQSZACIVSA-N

O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N 2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1

InChI=1S/C20H18ClF2N5O3/c 21-20(22,23)31-15-3-1-13(2-4- 15)26-19(30)12-9-16(17-5-7- 25-27-17)18(24-10-12)28-8-6- 14(29)11-28/h1-5,7,9- 10,14,29H,6,8,11H2,(H,25,27) (H,26,30)/t14-/m1/s1

28804143 375312979 0 ZEOGFXACYDZIKN 246.38 ZEOGFXACYDZIKN-UHFFFAOYSA-N CCOC(=O)C(C[Si](C)(C)C)C(=O)OCC

InChI=1S/C11H22O4Si/c1-6- 14-10(12)9(8- 16(3,4)5)11(13)15-7-2/h9H,6- 8H2,1-5H3

28704693 1683694531 90 KRSBPLFMLHNMPU 296.35 KRSBPLFMLHNMPU-UHFFFAOYSA-N Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1

InChI=1S/C13H14F2N4S/c14- 10-2-3-12(11(15)8-10)18- 13(20)17-4-1-6-19-7-5-16-9- 19/h2-3,5,7- 9H,1,4,6H2,(H2,17,18,20)

249437778 497690495 0 AIEGIFIEQXZBCP 182.53 AIEGIFIEQXZBCP-UHFFFAOYSA-N FC(F)(F)c1cnc(Cl)cn1 InChI=1S/C5H2ClF3N2/c6-4-2- 10-3(1-11-4)5(7,8)9/h1-2H

30413608 1280637353 0 RXZWAMINHJDYKW 396.09 RXZWAMINHJDYKW-UHFFFAOYSA-N

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

C(F)(F)C(F)(F)F

InChI=1S/C9H3F15/c1-2- 3(10,11)4(12,13)5(14,15)6(16 ,17)7(18,19)8(20,21)9(22,23) 24/h2H,1H2

70792254 390350462 0 DGZQEAKNZXNTNL 213.12 DGZQEAKNZXNTNL-UHFFFAOYSA-N CCC(C)c1ccc(Br)cc1

InChI=1S/C10H13Br/c1-3- 8(2)9-4-6-10(11)7-5-9/h4- 8H,3H2,1-2H3

27500807 14306266 92 YQYQXBOOGVRRKI 211.69 YQYQXBOOGVRRKI-UHFFFAOYSA-N Cc1cc(C)c(NC(=O)CCl)c(C)c1

InChI=1S/C11H14ClNO/c1-7-4- 8(2)11(9(3)5-7)13-10(14)6- 12/h4-5H,6H2,1- 3H3,(H,13,14)

28817042 117277475 90 RHZBRCQIKQUQHQ 223.62 RHZBRCQIKQUQHQ-UHFFFAOYSA-N O=C(Cl)CN1C(=O)c2ccccc2C1=O

InChI=1S/C10H6ClNO3/c11- 8(13)5-12-9(14)6-3-1-2-4- 7(6)10(12)15/h1-4H,5H2

29516317 428740673 0 JMPOIZCOJJMTHI 327.3 JMPOIZCOJJMTHI-UHFFFAOYSA-N

O=C(CCn1cnc2c(O)ncnc21)Nc1ccc(C( =O)O)cc1

InChI=1S/C15H13N5O4/c21- 11(19-10-3-1-9(2-4- 10)15(23)24)5-6-20-8-18-12- 13(20)16-7-17-14(12)22/h1- 4,7-8H,5- 6H2,(H,19,21)(H,23,24)(H,16, 17,22)

29355781 444018950 92 VSUPXUIIYYFQDG 233.31 VSUPXUIIYYFQDG-UHFFFAOYSA-N COC(=O)c1ccc(CN2CCCCC2)cc1

InChI=1S/C14H19NO2/c1-17- 14(16)13-7-5-12(6-8-13)11-15- 9-3-2-4-10-15/h5-8H,2-4,9- 11H2,1H3

27416916 12839126 92 AFGPVXVFZRRJGM 436.52 AFGPVXVFZRRJGM-UHFFFAOYSA-N

O=C(Nc1ccccc1)Nc1ccc(Cc2ccc(NC(= O)Nc3ccccc3)cc2)cc1

InChI=1S/C27H24N4O2/c32- 26(28-22-7-3-1-4-8-22)30-24- 15-11-20(12-16-24)19-21-13- 17-25(18-14-21)31-27(33)29- 23-9-5-2-6-10-23/h1- 18H,19H2,(H2,28,30,32)(H2,2 9,31,33)

28982159 491594956 0 MTGLHUXETAKGDB 254.05 MTGLHUXETAKGDB-UHFFFAOYSA-N O=C(O)c1sccc1I InChI=1S/C5H3IO2S/c6-3-1-2- 9-4(3)5(7)8/h1-2H,(H,7,8)

27678770 394385790 0 XPNBOEYBQIADSG 359.33 XPNBOEYBQIADSG-UHFFFAOYSA-N

COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N) cc(C(=O)OC)c1

InChI=1S/C18H17NO7/c1-23- 16(20)10-4-5-15(14(19)9- 10)26-13-7-11(17(21)24-2)6- 12(8-13)18(22)25-3/h4- 9H,19H2,1-3H3

28452422 375310335 0 PYOLPWAVSYVLMM 179.99 PYOLPWAVSYVLMM-UHFFFAOYSA-N CN1C(=O)C(Cl)=C(Cl)C1=O InChI=1S/C5H3Cl2NO2/c1-8- 4(9)2(6)3(7)5(8)10/h1H3

135819674 457032503 95 JMJHJCFWTNRPEI 304.17 JMJHJCFWTNRPEI-UHFFFAOYSA-N CC(C)c1cc(I)cc(C(C)C)c1O

InChI=1S/C12H17IO/c1- 7(2)10-5-9(13)6- 11(8(3)4)12(10)14/h5- 8,14H,1-4H3

161495497 375305420 0 QZLZJNUWMBIFIL 254.72 QZLZJNUWMBIFIL-UHFFFAOYSA-N Clc1cccc(-c2cc(-c3ccccc3)n[nH]2)c1

InChI=1S/C15H11ClN2/c16- 13-8-4-7-12(9-13)15-10-14(17- 18-15)11-5-2-1-3-6-11/h1- 10H,(H,17,18)

28498903 491593666 0 LSTBDYVWQHHYHU 235.11 LSTBDYVWQHHYHU-UHFFFAOYSA-N ClC1(Cl)c2ccccc2-c2ccccc21

InChI=1S/C13H8Cl2/c14- 13(15)11-7-3-1-5-9(11)10-6-2- 4-8-12(10)13/h1-8H

28507366 428740230 0 ZMOOAVPSGXARRF 198.27 ZMOOAVPSGXARRF-UHFFFAOYSA-N O=C(S)c1ccc(C(=O)S)cc1

InChI=1S/C8H6O2S2/c9- 7(11)5-1-2-6(4-3- 5)8(10)12/h1- 4H,(H,9,11)(H,10,12)

184121619 2477280869 95 XGGHEBGOZWCTKF 209.55 XGGHEBGOZWCTKF-UHFFFAOYSA-N O=C(Cl)c1ccc(C(F)(F)F)cn1

InChI=1S/C7H3ClF3NO/c8- 6(13)5-2-1-4(3-12- 5)7(9,10)11/h1-3H

27614214 388703209 95 NQTLZJODEOHALT 205.13 NQTLZJODEOHALT-UHFFFAOYSA-N Nc1cc(C(F)(F)F)ccc1C(=O)O

InChI=1S/C8H6F3NO2/c9- 8(10,11)4-1-2- 5(7(13)14)6(12)3-4/h1- 3H,12H2,(H,13,14)

27696959 320215322 85 UMCZASJYJMNHFL 243.39 UMCZASJYJMNHFL-UHFFFAOYSA-N C=CCC1(NCCc2ccccc2)CCCCC1

InChI=1S/C17H25N/c1-2-12- 17(13-7-4-8-14-17)18-15-11- 16-9-5-3-6-10-16/h2-3,5-6,9- 10,18H,1,4,7-8,11-15H2

28506191 390347764 0 NAXPJDCDIPVXNE 176.43 NAXPJDCDIPVXNE-UHFFFAOYSA-N NC(=O)C(Cl)(Cl)CCl InChI=1S/C3H4Cl3NO/c4-1- 3(5,6)2(7)8/h1H2,(H2,7,8)

28800753 68589192 90 YMGYSVVJRMSEGU 341.97 YMGYSVVJRMSEGU-UHFFFAOYSA-N FC(F)C(F)(F)C(F)(F)C(F)(F)CI

InChI=1S/C5H3F8I/c6- 2(7)4(10,11)5(12,13)3(8,9)1- 14/h2H,1H2

327233297 491595659 0 PLYXMAYYYOIEJW 237.45 PLYXMAYYYOIEJW-UHFFFAOYSA-N O=Cc1cc(Br)cc(Cl)c1F InChI=1S/C7H3BrClFO/c8-5-1- 4(3-11)7(10)6(9)2-5/h1-3H

70629265 313839421 95 YZYCNKBQLMRDMT 139.2 YZYCNKBQLMRDMT-UHFFFAOYSA-N CC(C#N)C(=O)C(C)(C)C InChI=1S/C8H13NO/c1-6(5- 9)7(10)8(2,3)4/h6H,1-4H3

30379582 375259635 0 GGCXLVWDCPTFMN 206.99 GGCXLVWDCPTFMN-UHFFFAOYSA-N OP(OCCCl)OCCCl InChI=1S/C4H9Cl2O3P/c5-1-3- 8-10(7)9-4-2-6/h7H,1-4H2

29422442 40897400 95 BNRXAOCOHIHDTC 220.32 BNRXAOCOHIHDTC-UHFFFAOYSA-N Cc1cc(NC(=O)N(C)C)ccc1C(C)C

InChI=1S/C13H20N2O/c1- 9(2)12-7-6-11(8-10(12)3)14- 13(16)15(4)5/h6-9H,1- 5H3,(H,14,16)

28486017 12228453 90 OICCRSUCOIYODF 223.23 OICCRSUCOIYODF-UHFFFAOYSA-N COC(=O)c1cc(NC(C)=O)ccc1OC

InChI=1S/C11H13NO4/c1- 7(13)12-8-4-5-10(15-2)9(6- 8)11(14)16-3/h4-6H,1- 3H3,(H,12,13)

30491210 299909512 0 GDVCEQRAPMIJBG 175.19 GDVCEQRAPMIJBG-UHFFFAOYSA-N COc1cccc2[nH]cc(C=O)c12

InChI=1S/C10H9NO2/c1-13-9- 4-2-3-8-10(9)7(6-12)5-11- 8/h2-6,11H,1H3

28715693 333211359 95 BHIFXIATEXVOQA 398.96 BHIFXIATEXVOQA-UHFFFAOYSA-N Cc1c(CBr)c(C)c(CBr)c(C)c1CBr

InChI=1S/C12H15Br3/c1-7- 10(4-13)8(2)12(6- 15)9(3)11(7)5-14/h4-6H2,1- 3H3

27680616 390356900 0 MYRRBWKIXOAHFA 266.39 MYRRBWKIXOAHFA-UHFFFAOYSA-N c1ccc2sc(-c3cc4ccccc4s3)cc2c1

InChI=1S/C16H10S2/c1-3-7- 13-11(5-1)9-15(17-13)16-10- 12-6-2-4-8-14(12)18-16/h1- 10H

28506545 390554466 0 QPAWSFWKAUAJKW 158.2

QPAWSFWKAUAJKW-UHFFFAOYSA-

N CCCC1(C)COC(=O)OC1

InChI=1S/C8H14O3/c1-3-4- 8(2)5-10-7(9)11-6-8/h3-6H2,1- 2H3

28502179 249325047 92 GSHVAQAKBLEIEY 194.25 GSHVAQAKBLEIEY-UHFFFAOYSA-N CCCCS(=O)(=O)CCC(=O)O

InChI=1S/C7H14O4S/c1-2-3-5- 12(10,11)6-4-7(8)9/h2- 6H2,1H3,(H,8,9)

28506538 428740211 0 VQLURHRLTDWRLX 249.35 VQLURHRLTDWRLX-UHFFFAOYSA-N CCCCCCCCC(=O)Nc1ccc(O)cc1

InChI=1S/C15H23NO2/c1-2-3- 4-5-6-7-8-15(18)16-13-9-11- 14(17)12-10-13/h9-12,17H,2- 8H2,1H3,(H,16,18)

27100403 239414251 92 XZTLRBKHOHDMTG 410.33 XZTLRBKHOHDMTG-UHFFFAOYSA-N

CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(O C(C)=O)c(OC(C)=O)cc3oc21

InChI=1S/C21H14O9/c1- 9(22)26-12-4-5-13-15(6-12)30- 21(25)19-14-7-17(27- 10(2)23)18(28-11(3)24)8- 16(14)29-20(13)19/h4-8H,1- 3H3

27563288 12874230 92 CXXWYBQCIBCFRI 335.34 CXXWYBQCIBCFRI-UHFFFAOYSA-N

CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2[ N+](=O)[O-])cc1

InChI=1S/C14H13N3O5S/c1- 10(18)15-11-6-8-12(9-7- 11)23(21,22)16-13-4-2-3-5- 14(13)17(19)20/h2- 9,16H,1H3,(H,15,18)

70244934 424769313 0 BHRQUXYWDFJWFB 275.35 BHRQUXYWDFJWFB-UHFFFAOYSA-N CCOC(=O)C1CN(CCc2ccccc2)CCC1=O

InChI=1S/C16H21NO3/c1-2- 20-16(19)14-12-17(11-9- 15(14)18)10-8-13-6-4-3-5-7- 13/h3-7,14H,2,8-12H2,1H3

30231220 344669600 90 LWTBKXCBXFZYDR 295.38 LWTBKXCBXFZYDR-UHFFFAOYSA-N

CCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(

=O)OCC

InChI=1S/C16H25NO4/c1-6-9- 12-13(15(18)20-7-2)10(4)17- 11(5)14(12)16(19)21-8- 3/h12,17H,6-9H2,1-5H3

29783059 320146028 85 SYKAZDSPTNFPJX 254.28 SYKAZDSPTNFPJX-UHFFFAOYSA-N COc1ccccc1OC(=O)/C=C/c1ccccc1

InChI=1S/C16H14O3/c1-18- 14-9-5-6-10-15(14)19- 16(17)12-11-13-7-3-2-4-8- 13/h2-12H,1H3

27557946 295178961 0 VLNPUVFEUOBXDK 190.2 VLNPUVFEUOBXDK-UHFFFAOYSA-N C/C(C=O)=C\c1ccc2c(c1)OCO2

InChI=1S/C11H10O3/c1-8(6- 12)4-9-2-3-10-11(5-9)14-7-13- 10/h2-6H,7H2,1H3

28806562 72548487 90 XKFPNHDGLSYZRC 141.21 XKFPNHDGLSYZRC-UHFFFAOYSA-N CC(=O)N1CCCC(C)C1

InChI=1S/C8H15NO/c1-7-4-3- 5-9(6-7)8(2)10/h7H,3-6H2,1- 2H3

387843777 424774897 0 OZZFJGCAYWBVBI 318.28 OZZFJGCAYWBVBI-UHFFFAOYSA-N

CC1(c2ccc(F)cc2F)OC(=O)N(Nc2ccccc 2)C1=O

InChI=1S/C16H12F2N2O3/c1- 16(12-8-7-10(17)9- 13(12)18)14(21)20(15(22)23- 16)19-11-5-3-2-4-6-11/h2- 9,19H,1H3

28764403 1842716676 90 MADRVGBADLFHMO 231.3

MADRVGBADLFHMO-UHFFFAOYSA-

N C1=Cc2cccc(OCC3CNCCO3)c2C1

InChI=1S/C14H17NO2/c1-3- 11-4-2-6-14(13(11)5-1)17-10- 12-9-15-7-8-16-12/h1- 4,6,12,15H,5,7-10H2

28806395 344664890 90 FRZPYFUNNLIMEC 259.22 FRZPYFUNNLIMEC-UHFFFAOYSA-N

Nc1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1

InChI=1S/C12H9N3O4/c13-12- 7-10(15(18)19)5-6-11(12)8-1- 3-9(4-2-8)14(16)17/h1- 7H,13H2

29510858 1063799849 98 ZEZGJKSEBRELAS 383.45 ZEZGJKSEBRELAS-PEDHHIEDSA-N

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

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

)[C@@H](C)CC

InChI=1S/C18H29N3O6/c1-4- 8-19-15(22)13-14(27- 13)16(23)20-12(10(3)5- 2)17(24)21-9-6-7- 11(21)18(25)26/h10-14H,4- 9H2,1- 3H3,(H,19,22)(H,20,23)(H,25, 26)/t10-,11-,12-,13-,14- /m0/s1

27114831 517299543 95 POFMQEVZKZVAPQ 340.42 POFMQEVZKZVAPQ-UHFFFAOYSA-N

CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32) c2cc(O)c(O)cc21

InChI=1S/C21H24O4/c1- 19(2)9-21(13-7-17(24)15(22)5- 11(13)19)10-20(3,4)12-6- 16(23)18(25)8-14(12)21/h5- 8,22-25H,9-10H2,1-4H3

316044599 1521947833 0 GEAURNZYUSYOAH 198.13 GEAURNZYUSYOAH-UHFFFAOYSA-N Oc1cc(F)c(-n2cnnn2)cc1F

InChI=1S/C7H4F2N4O/c8-4-2- 7(14)5(9)1-6(4)13-3-10-11-12- 13/h1-3,14H

27890137 100608497 90 HVIAEALBBMNFIW 310.35 HVIAEALBBMNFIW-UHFFFAOYSA-N

O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21

InChI=1S/C19H18O4/c20- 17(21)9-11-19(12-10- 18(22)23)15-7-3-1-5-13(15)14- 6-2-4-8-16(14)19/h1-8H,9- 12H2,(H,20,21)(H,22,23)

27406736 150019294 90 PJJIBDCCVASVHS 258.35 PJJIBDCCVASVHS-UHFFFAOYSA-N Cc1nnc2c3c4c(sc3ncn12)CC(C)CC4

InChI=1S/C13H14N4S/c1-7-3- 4-9-10(5-7)18-13-11(9)12-16- 15-8(2)17(12)6-14-13/h6- 7H,3-5H2,1-2H3

27928652 100616728 90 JNFBSDIDVPDZHB 256.37 JNFBSDIDVPDZHB-UHFFFAOYSA-N CCCCN1C(=O)CC(=O)N(CCCC)C1=S

InChI=1S/C12H20N2O2S/c1-3- 5-7-13-10(15)9- 11(16)14(12(13)17)8-6-4- 2/h3-9H2,1-2H3

28517170 371378361 95 LQGKMKBNHAFRBV 425.44 LQGKMKBNHAFRBV-IBGZPJMESA-N

CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c 2ccccc12)C(=O)Oc1ccc([N+](=O)[O- ])cc1

InChI=1S/C22H23N3O6/c1- 22(2,3)31-21(27)24-19(12-14- 13-23-18-7-5-4-6- 17(14)18)20(26)30-16-10-8- 15(9-11-16)25(28)29/h4- 11,13,19,23H,12H2,1- 3H3,(H,24,27)/t19-/m0/s1

28422746 110972239 0 HEWLDHSFOQXCSI 280.84 HEWLDHSFOQXCSI-UHFFFAOYSA-N CCCCCCCCCCc1ccc(C(=O)Cl)cc1

InChI=1S/C17H25ClO/c1-2-3- 4-5-6-7-8-9-10-15-11-13- 16(14-12-15)17(18)19/h11- 14H,2-10H2,1H3

161434030 375294297 0 XEYAZDHOOLYSMN 184.1 XEYAZDHOOLYSMN-UHFFFAOYSA-N N#Cc1cc(F)c(F)cc1[N+](=O)[O-]

InChI=1S/C7H2F2N2O2/c8-5- 1-4(3-10)7(11(12)13)2- 6(5)9/h1-2H

27192119 364435 90 HUWIYJREHSBOEO 188.27 HUWIYJREHSBOEO-UHFFFAOYSA-N CNC(C)Cc1c[nH]c2ccccc12

InChI=1S/C12H16N2/c1-9(13- 2)7-10-8-14-12-6-4-3-5- 11(10)12/h3-6,8-9,13- 14H,7H2,1-2H3

27934994 375279969 0 VZTHTEUIDBTOLX 152.24 VZTHTEUIDBTOLX-UHFFFAOYSA-N N#CCCCCN1CCCC1 InChI=1S/C9H16N2/c10-6-2-1- 3-7-11-8-4-5-9-11/h1-5,7-9H2

117279980 321746563 0 ZQASITYRQOCACA 360.48 ZQASITYRQOCACA-UHFFFAOYSA-N

CC1(c2ccccc2P(C2CCCCC2)C2CCCCC

2)OCCO1

InChI=1S/C22H33O2P/c1- 22(23-16-17-24-22)20-14-8-9- 15-21(20)25(18-10-4-2-5-11- 18)19-12-6-3-7-13-19/h8- 9,14-15,18-19H,2-7,10-13,16- 17H2,1H3

28924346 375303397 0 MFXWOYIWKNJHPC 253.24 MFXWOYIWKNJHPC-UHFFFAOYSA-N CCOP(=O)(Cc1ccc(C#N)cc1)OCC

InChI=1S/C12H16NO3P/c1-3- 15-17(14,16-4-2)10-12-7-5- 11(9-13)6-8-12/h5-8H,3- 4,10H2,1-2H3

28800831 1280630069 0 SKRWRXWNQFQGRU 348.1

SKRWRXWNQFQGRU-UHFFFAOYSA-

CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)

C(F)(F)F

InChI=1S/C8H5F13/c1-2- 3(9,10)4(11,12)5(13,14)6(15, 16)7(17,18)8(19,20)21/h2H2, 1H3

27183914 320181636 85 RLRJZOHJBHQUJQ 276.51 RLRJZOHJBHQUJQ-UHFFFAOYSA-N O=C1C(Cl)=C(Cl)C(=O)N1c1cccc(Cl)c1

InChI=1S/C10H4Cl3NO2/c11- 5-2-1-3-6(4-5)14- 9(15)7(12)8(13)10(14)16/h1- 4H

40568062 414331456 95 PUTBARDRYLXING 269.19 PUTBARDRYLXING-UHFFFAOYSA-N Brc1ccc(CN2CCCNCC2)cc1

InChI=1S/C12H17BrN2/c13- 12-4-2-11(3-5-12)10-15-8-1-6- 14-7-9-15/h2-5,14H,1,6-10H2

28510560 390554019 0 BEUHDGOCAVMIQO 440.7 BEUHDGOCAVMIQO-UHFFFAOYSA-N Brc1cc(Br)c(I)c(Br)c1 InChI=1S/C6H2Br3I/c7-3-1- 4(8)6(10)5(9)2-3/h1-2H

27680585 249385620 92 ZRYGVBRPRKRFHJ 196.27 ZRYGVBRPRKRFHJ-UHFFFAOYSA-N Cc1ccc(SCCC(=O)O)cc1

InChI=1S/C10H12O2S/c1-8-2- 4-9(5-3-8)13-7-6-10(11)12/h2- 5H,6-7H2,1H3,(H,11,12)

28829374 412121858 95 JFLSOKIMYBSASW 313.23 JFLSOKIMYBSASW-UHFFFAOYSA-N Clc1ccccc1C(Cl)(c1ccccc1)c1ccccc1

InChI=1S/C19H14Cl2/c20-18- 14-8-7-13-17(18)19(21,15-9-3- 1-4-10-15)16-11-5-2-6-12- 16/h1-14H

30555710 490047327 95 PMZTXJBJUNAPSO 160.21 PMZTXJBJUNAPSO-UHFFFAOYSA-N CCOC(C)(OCC)C(C)=O

InChI=1S/C8H16O3/c1-5-10- 8(4,7(3)9)11-6-2/h5-6H2,1- 4H3

28665771 390353651 0 LFJKVEOWXYKQGT 142.19 LFJKVEOWXYKQGT-UHFFFAOYSA-N Nc1ncnc(S)c1N

InChI=1S/C4H6N4S/c5-2- 3(6)7-1-8- 4(2)9/h1H,5H2,(H3,6,7,8,9)

27093943 120984467 90 HKRNYOZJJMFDBV 328.39 HKRNYOZJJMFDBV-UHFFFAOYSA-N

COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc ccc2c1

InChI=1S/C17H16N2O3S/c1- 12-5-7-15(8-6-12)23(20,21)19- 16-11-14(22-2)10-13-4-3-9-18- 17(13)16/h3-11,19H,1-2H3

27091209 320145927 85 WVXNFQGAMQFCSX 250.16

WVXNFQGAMQFCSX-UHFFFAOYSA-

O=C(O)CCC(CCC(=O)O)([N+](=O)[O-

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InChI=1S/C7H10N2O8/c10- 5(11)1-3-7(8(14)15,9(16)17)4- 2-6(12)13/h1- 4H2,(H,10,11)(H,12,13)

70755682 508624817 95 FNFSOYGIQWSIEX 224.26 FNFSOYGIQWSIEX-UHFFFAOYSA-N CCC(=O)c1cc(OC)c(OC)c(OC)c1

InChI=1S/C12H16O4/c1-5- 9(13)8-6-10(14-2)12(16- 4)11(7-8)15-3/h6-7H,5H2,1- 4H3

28494795 1842718190 90 SXZDKXKPNUSOTB 216.29 SXZDKXKPNUSOTB-UHFFFAOYSA-N NC(=S)CS(=O)(=O)c1ccccn1

InChI=1S/C7H8N2O2S2/c8- 6(12)5-13(10,11)7-3-1-2-4-9- 7/h1-4H,5H2,(H2,8,12)

27808925 424781463 0 WWCIFIOLOMCRET 286.3 WWCIFIOLOMCRET-UHFFFAOYSA-N

O=C(NNCNNC(=O)c1ccncc1)c1ccncc

InChI=1S/C13H14N6O2/c20- 12(10-1-5-14-6-2-10)18-16-9- 17-19-13(21)11-3-7-15-8-4- 11/h1-8,16- 17H,9H2,(H,18,20)(H,19,21)

28510601 390554629 0 MEPMBCQGKRXQFC 164.21 MEPMBCQGKRXQFC-UHFFFAOYSA-N CC(=O)N(C)Nc1ccccc1

InChI=1S/C9H12N2O/c1- 8(12)11(2)10-9-6-4-3-5-7- 9/h3-7,10H,1-2H3

28446817 7335308 90 JPVZXDNGPVCEIB 343.39 JPVZXDNGPVCEIB-UHFFFAOYSA-N

COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1

InChI=1S/C21H17N3O2/c1-26- 17-11-9-14(10-12- 17)21(25)22-16-6-4-5-15(13- 16)20-23-18-7-2-3-8-19(18)24- 20/h2- 13H,1H3,(H,22,25)(H,23,24)

28606941 424772132 0 NMJNUBBLJFJUKE 289.64 NMJNUBBLJFJUKE-UHFFFAOYSA-N Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1

InChI=1S/C12H7ClF3NO2/c13- 10-5-7(12(14,15)16)6-17- 11(10)19-9-3-1-8(18)2-4-9/h1- 6,18H

244320626 295175964 90 POSSTIHHKTXBTM 297.09 POSSTIHHKTXBTM-UHFFFAOYSA-M Cc1ccc(I)c(S(=O)(=O)[O-])c1

InChI=1S/C7H7IO3S/c1-5-2-3- 6(8)7(4-5)12(9,10)11/h2- 4H,1H3,(H,9,10,11)/p-1

234796893 1762256024 95 KNCXTOYNERTOJO 299.99 KNCXTOYNERTOJO-UHFFFAOYSA-N BrCc1ccc2cc(Br)ccc2c1

InChI=1S/C11H8Br2/c12-7-8- 1-2-10-6-11(13)4-3-9(10)5- 8/h1-6H,7H2

30445928 410537364 0 DDQGNGANBLTNFD 199.66 DDQGNGANBLTNFD-UHFFFAOYSA-N CSc1nc2cc(Cl)ccc2o1

InChI=1S/C8H6ClNOS/c1-12-8- 10-6-4-5(9)2-3-7(6)11-8/h2- 4H,1H3

28799004 344671447 90 GJNCXCPHNRATIQ 192.06 GJNCXCPHNRATIQ-UHFFFAOYSA-N O=C1CCCCCN1Br InChI=1S/C6H10BrNO/c7-8-5- 3-1-2-4-6(8)9/h1-5H2

30436890 344682325 90 QAUIAXORENGBSN 214.3 QAUIAXORENGBSN-UHFFFAOYSA-N CCCCC(CC)COC(=O)CC(C)=O

InChI=1S/C12H22O3/c1-4-6-7- 11(5-2)9-15-12(14)8- 10(3)13/h11H,4-9H2,1-3H3

28416303 371387654 95 LPOZDKMXSPAATL 301.14 LPOZDKMXSPAATL-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2ccc(Br)cc12

InChI=1S/C15H9BrO2/c16-11- 6-7-14-12(8-11)13(17)9-15(18- 14)10-4-2-1-3-5-10/h1-9H

31277514 2008610161 90 MLIHWNHXHMKWJO 194.19

MLIHWNHXHMKWJO-UHFFFAOYSA-

N N#CCC(=O)NCCNC(=O)CC#N

InChI=1S/C8H10N4O2/c9-3-1- 7(13)11-5-6-12-8(14)2-4- 10/h1-2,5- 6H2,(H,11,13)(H,12,14)

66456408 113928494 95 VRDXXLMDZOTSRM 217.24 VRDXXLMDZOTSRM-UHFFFAOYSA-N COc1cccc(-c2ccc(N)c(F)c2)c1

InChI=1S/C13H12FNO/c1-16- 11-4-2-3-9(7-11)10-5-6- 13(15)12(14)8-10/h2- 8H,15H2,1H3

28783060 249454182 0 UIUWNILCHFBLEQ 100.12 UIUWNILCHFBLEQ-UHFFFAOYSA-N C/C=C/CC(=O)O InChI=1S/C5H8O2/c1-2-3-4- 5(6)7/h2-3H,4H2,1H3,(H,6,7)

34989335 187716487 92 GBDMGESUVCCARA 192.25 GBDMGESUVCCARA-UHFFFAOYSA-N Cn1c(S)nnc1-c1ccccn1

InChI=1S/C8H8N4S/c1-12- 7(10-11-8(12)13)6-4-2-3-5-9- 6/h2-5H,1H3,(H,11,13)

235267291 1280642574 0 OSAXYMSBOKBMKC 276.67 OSAXYMSBOKBMKC-UHFFFAOYSA-N Fc1ccc2nc(-c3ccccc3F)nc(Cl)c2c1

InChI=1S/C14H7ClF2N2/c15- 13-10-7-8(16)5-6-12(10)18- 14(19-13)9-3-1-2-4- 11(9)17/h1-7H

27182004 375269718 0 VMVKLCXTXSSZSI 217.28 VMVKLCXTXSSZSI-UHFFFAOYSA-N CC1(C)N=C(N)N=C(N)N1c1ccccc1

InChI=1S/C11H15N5/c1- 11(2)15-9(12)14- 10(13)16(11)8-6-4-3-5-7-8/h3- 7H,1-2H3,(H4,12,13,14,15)

29506913 1808556339 90 XZEUAXYWNKYKPL 457.61 XZEUAXYWNKYKPL-WDYNHAJCSA-N

COc1ccc2c(c1)OC(C)(C)[C@@H](c1c cccc1)[C@@H]2c1ccc(OCCN2CCCC2) cc1

InChI=1S/C30H35NO3/c1- 30(2)29(23-9-5-4-6-10- 23)28(26-16-15-25(32-3)21- 27(26)34-30)22-11-13-24(14- 12-22)33-20-19-31-17-7-8-18- 31/h4-6,9-16,21,28-29H,7- 8,17-20H2,1-3H3/t28- ,29+/m1/s1

28841637 320856650 95 QCPKTMACPAKCKW 176.17 QCPKTMACPAKCKW-UHFFFAOYSA-N CC(C#N)c1ccc([N+](=O)[O-])cc1

InChI=1S/C9H8N2O2/c1-7(6- 10)8-2-4-9(5-3-8)11(12)13/h2- 5,7H,1H3

28667606 375255091 0 RVBKAFFMAQAFGK 153.14 RVBKAFFMAQAFGK-UHFFFAOYSA-N COC(=O)c1ccc[n+]([O-])c1

InChI=1S/C7H7NO3/c1-11- 7(9)6-3-2-4-8(10)5-6/h2- 5H,1H3

28807063 110973082 0 IMQFZQVZKBIPCQ 398.57 IMQFZQVZKBIPCQ-UHFFFAOYSA-N

CCC(COC(=O)CCS)(COC(=O)CCS)COC(

=O)CCS

InChI=1S/C15H26O6S3/c1-2- 15(9-19-12(16)3-6-22,10-20- 13(17)4-7-23)11-21-14(18)5-8- 24/h22-24H,2-11H2,1H3

28506275 375280143 0 MPJCIHOJXMCSIM 230.3 MPJCIHOJXMCSIM-UHFFFAOYSA-N CCOC(=O)C(CCC(C)C)C(=O)OCC

InChI=1S/C12H22O4/c1-5-15- 11(13)10(8-7-9(3)4)12(14)16- 6-2/h9-10H,5-8H2,1-4H3

92156887 320600698 85 OODNYCRFXITGQK 193.25 OODNYCRFXITGQK-UHFFFAOYSA-N NS(=O)(=O)c1ccsc1CO

InChI=1S/C5H7NO3S2/c6- 11(8,9)5-1-2-10-4(5)3-7/h1- 2,7H,3H2,(H2,6,8,9)

28813025 344682471 90 CBVDPTYIDMQDEO 202.34 CBVDPTYIDMQDEO-UHFFFAOYSA-N CCCCCCCCCCOCCO

InChI=1S/C12H26O2/c1-2-3-4- 5-6-7-8-9-11-14-12-10- 13/h13H,2-12H2,1H3

28827586 375307455 0 GGOHHUHCISYDOX 261.36 GGOHHUHCISYDOX-UHFFFAOYSA-N CC1CCC(C(C)C)C(OC(=O)c2cccnc2)C1

InChI=1S/C16H23NO2/c1- 11(2)14-7-6-12(3)9-15(14)19- 16(18)13-5-4-8-17-10-13/h4- 5,8,10-12,14-15H,6-7,9H2,1- 3H3

29302519 311765479 97 WWIBCNCKODGBTI 222.7 WWIBCNCKODGBTI-UHFFFAOYSA-N O=C(Cl)c1ccc(-c2cccs2)cc1

InChI=1S/C11H7ClOS/c12- 11(13)9-5-3-8(4-6-9)10-2-1-7- 14-10/h1-7H

28510649 375307550 0 NEEDSGVZOLMNNC 268.35 NEEDSGVZOLMNNC-UHFFFAOYSA-N C=CCOC(CC(OCC=C)OCC=C)OCC=C

InChI=1S/C15H24O4/c1-5-9- 16-14(17-10-6-2)13-15(18-11- 7-3)19-12-8-4/h5-8,14-15H,1- 4,9-13H2

47026258 47026301 95 VJXYSIXJDWGJNR 155.95 VJXYSIXJDWGJNR-UHFFFAOYSA-N NC(=O)C(F)Br InChI=1S/C2H3BrFNO/c3- 1(4)2(5)6/h1H,(H2,5,6)

30420495 1842652151 0 MSUHIIYPJIGYBH 244.26 MSUHIIYPJIGYBH-UHFFFAOYSA-N CC(C(=O)O)c1ccc(-c2ccccc2F)cc1

InChI=1S/C15H13FO2/c1- 10(15(17)18)11-6-8-12(9-7- 11)13-4-2-3-5-14(13)16/h2- 10H,1H3,(H,17,18)

30451646 12256404 90 MSZRPURXKHMSFF 194.25 MSZRPURXKHMSFF-UHFFFAOYSA-O Cc1ccc(C(C[NH3+])CC(=O)O)cc1

InChI=1S/C11H15NO2/c1-8-2- 4-9(5-3-8)10(7-12)6- 11(13)14/h2-5,10H,6- 7,12H2,1H3,(H,13,14)/p+1

28807727 72546136 90 AWHORBWDEKTQAX 144.22

AWHORBWDEKTQAX-UHFFFAOYSA-

N CCCNC(=O)NCCC

InChI=1S/C7H16N2O/c1-3-5-8- 7(10)9-6-4-2/h3-6H2,1- 2H3,(H2,8,9,10)

28505570 1280625286 0 TZGSPUYRMKYMEN 212.72 TZGSPUYRMKYMEN-UHFFFAOYSA-N CC(C)OC(CCCl)c1ccccc1

InChI=1S/C12H17ClO/c1- 10(2)14-12(8-9-13)11-6-4-3-5- 7-11/h3-7,10,12H,8-9H2,1- 2H3

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27725795 12258928 90 LFVRLXRBMMFAGL 338.79 LFVRLXRBMMFAGL-UHFFFAOYSA-N

CCOC(=O)c1c(Cl)nnc(-c2ccccc2)c1-c1ccccc1

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28505163 497530447 0 IPNDIMIIGZSERC 238.33 IPNDIMIIGZSERC-UHFFFAOYSA-N O=C(CS)OCCCCOC(=O)CS

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28830700 2030196918 97 NZGMMENPUKHODD 178.27

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161359419 429242397 95 QXBPNBFQCNGDTQ 247.52 QXBPNBFQCNGDTQ-UHFFFAOYSA-N CC(Br)C(=O)c1ccccc1Cl

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183041927 183042057 95 NTFSLRLKYHBFPY 165.24 NTFSLRLKYHBFPY-UHFFFAOYSA-N CCNC(C)c1cccc(O)c1

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29302852 110986043 0 CMTPCYKEUFDVAU 210.71 CMTPCYKEUFDVAU-UHFFFAOYSA-N Cc1cc(S(=O)(=O)Cl)c(C)s1

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321512623 375291259 0 USFXMIIACRCGMB 161.23 USFXMIIACRCGMB-UHFFFAOYSA-N CS/C(N)=N/C(=O)N(C)C

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27174797 12466648 90 MFBKELHPKHLNTH 324.42 MFBKELHPKHLNTH-UHFFFAOYSA-N

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72956261 1842722353 98 HESZUPIXRNZIOI 312.8 HESZUPIXRNZIOI-UHFFFAOYSA-N

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34657697 320434629 85 PYOBRNWRMOSNLJ 321.44 PYOBRNWRMOSNLJ-UHFFFAOYSA-N

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184719468 295179812 0 QSOXEHOYDPAXTG 139.56 QSOXEHOYDPAXTG-UHFFFAOYSA-N N#CCS(=O)(=O)Cl InChI=1S/C2H2ClNO2S/c3- 7(5,6)2-1-4/h2H2

29120772 26599460 92 GOQIZPVZGYUGIA 184.19 GOQIZPVZGYUGIA-UHFFFAOYSA-N Oc1ccc2c(c1)oc1ccccc12

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490025554 642800393 98 ADGGYDAFIHSYFI 411.39 ADGGYDAFIHSYFI-UHFFFAOYSA-N

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28836052 245490953 95 KWILRJMGQJUZIQ 236.11 KWILRJMGQJUZIQ-UHFFFAOYSA-N Cc1cc(Br)c2cccc(C)c2n1

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195670853 375261014 0 RCWJOUWRVQTCSW 197.62

RCWJOUWRVQTCSW-UHFFFAOYSA-

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243609065 1843742041 95 DIJHZVWZOQTRNL 255.16 DIJHZVWZOQTRNL-UHFFFAOYSA-N Brc1cccc(NC2CCCCC2)n1

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27178827 390356539 0 LPVHVQFTYXQKAP 189.24 LPVHVQFTYXQKAP-UHFFFAOYSA-N CC1(C)SCC(C(=O)O)N1C=O

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29516330 1280630300 0 CHFSOFHQIZKQCR 276.04 CHFSOFHQIZKQCR-UHFFFAOYSA-N

O=[N+]([O- ])c1c(Cl)c(Cl)cc2nc(O)c(O)nc12

InChI=1S/C8H3Cl2N3O4/c9-2- 1-3-5(6(4(2)10)13(16)17)12- 8(15)7(14)11- 3/h1H,(H,11,14)(H,12,15)

156331589 249465693 0 JUZAKZRALSJLOV 369.49 JUZAKZRALSJLOV-UHFFFAOYSA-N

COc1ccccc1-n1cccc1P(C1CCCCC1)C1CCCCC1

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187833137 1762278651 95 DCYPLEKPDBBLSM 202.61 DCYPLEKPDBBLSM-UHFFFAOYSA-N CCOC(=O)c1ccc(Cl)c(F)c1

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27345803 320160735 85 KLOXEYMSPNBMHD 240.22 KLOXEYMSPNBMHD-UHFFFAOYSA-N

O=[N+]([O-])c1ccc(-c2nc3ccccc3o2)cc1

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28712798 1842713934 90 MYKGGGPMKINROD 185.23 MYKGGGPMKINROD-UHFFFAOYSA-N OC(c1ccccc1)c1ccncc1

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27471038 1795103405 90 AUUADVNHIYKUBA 255.38 AUUADVNHIYKUBA-UHFFFAOYSA-N CCCN(CCC)S(=O)(=O)c1ccc(C)cc1

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28767395 387773000 95 QQDKXJSYZGJGKJ 212.46 QQDKXJSYZGJGKJ-UHFFFAOYSA-N Nc1c(O)c(Cl)cc(Cl)c1Cl

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187835487 1809259002 95 BFDGSOGSXIFDNF 243.49 BFDGSOGSXIFDNF-UHFFFAOYSA-N Clc1ncc2cccc(Br)c2n1

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28801088 375305998 0 JEVZZFDJGJRPMU 233.19 JEVZZFDJGJRPMU-UHFFFAOYSA-N CCOC(=O)Nc1ccc(C(F)(F)F)cc1

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29588668 375261237 0 ABYBSKYSXDSVJG 222.34 ABYBSKYSXDSVJG-UHFFFAOYSA-N N#CCCNCCCCCCNCCC#N

InChI=1S/C12H22N4/c13-7-5- 11-15-9-3-1-2-4-10-16-12-6-8- 14/h15-16H,1-6,9-12H2

28419114 394293694 90 BGXWEEHVMWADRH 204.29

BGXWEEHVMWADRH-UHFFFAOYSA-

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InChI=1S/C13H17NO/c1-9- 13(2,3)11-8-10(15-5)6-7- 12(11)14(9)4/h6-8H,1H2,2- 5H3/p+1

28813783 423200705 95 UOKZUTXLHRTLFH 109.13 UOKZUTXLHRTLFH-UHFFFAOYSA-N NOc1ccccc1 InChI=1S/C6H7NO/c7-8-6-4-2- 1-3-5-6/h1-5H,7H2

70252744 1762234193 95 OPMFAZASMJCCOQ 156.12 OPMFAZASMJCCOQ-UHFFFAOYSA-N Nc1cc(F)cc([N+](=O)[O-])c1

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111634051 371476389 97 LJFZDPZIIKOATA 249.52 LJFZDPZIIKOATA-UHFFFAOYSA-N Clc1ncnc2c(Br)csc12

InChI=1S/C6H2BrClN2S/c7-3- 1-11-5-4(3)9-2-10-6(5)8/h1- 2H

30219935 320191133 85 GAHQOFZHLMSQFD 338.47 GAHQOFZHLMSQFD-UHFFFAOYSA-N

Fc1ccc(N2CCN(C3CCC(c4ccccc4)CC3) CC2)cc1

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76907874 390348035 0 OVRQFVONVIPSQQ 205.26 OVRQFVONVIPSQQ-UHFFFAOYSA-N CN(C)CC1COc2ccccc2C1=O

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70607559 497687713 0 UZOZIVWRRZWJMT 195.22 UZOZIVWRRZWJMT-UHFFFAOYSA-N CCCOc1ccc(C(=O)O)cc1N

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195588130 234518336 92 UPHRISURECPMEH 294.4 UPHRISURECPMEH-UHFFFAOYSA-N

CN(C)c1ccc(/C=N/N=C/c2ccc(N(C)C)c c2)cc1

InChI=1S/C18H22N4/c1- 21(2)17-9-5-15(6-10-17)13-19- 20-14-16-7-11-18(12-8- 16)22(3)4/h5-14H,1-4H3

30429073 424792255 0 OVHXWEKCWFCXBH 308.4 OVHXWEKCWFCXBH-UHFFFAOYSA-N

O=C(O)CCCCCCCCCCS(=O)(=O)CC(=O

InChI=1S/C13H24O6S/c14- 12(15)9-7-5-3-1-2-4-6-8-10- 20(18,19)11-13(16)17/h1- 11H2,(H,14,15)(H,16,17)

28780882 1063807370 95 QAOFKYGUSMPWNY 330.39

QAOFKYGUSMPWNY-UHFFFAOYSA-

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InChI=1S/C8H15N2O4PS3/c1- 4-13-15(16,14-5-2)17-6-10- 8(11)18-7(9-10)12-3/h4- 6H2,1-3H3

70093930 375288651 0 NYOHMJCUHOBGBN 210.36 NYOHMJCUHOBGBN-UHFFFAOYSA-N CC(C)(C)C1CCC(=O)C(C(C)(C)C)C1

InChI=1S/C14H26O/c1- 13(2,3)10-7-8-12(15)11(9- 10)14(4,5)6/h10-11H,7-9H2,1- 6H3

28507424 491593731 0 IKQCSJBQLWJEPU 189.17 IKQCSJBQLWJEPU-UHFFFAOYSA-M O=S(=O)([O-])c1cc(O)ccc1O

InChI=1S/C6H6O5S/c7-4-1-2- 5(8)6(3-4)12(9,10)11/h1-3,7- 8H,(H,9,10,11)/p-1

90496644 343106830 95 HMHNOBLOCBYEFL 238.21 HMHNOBLOCBYEFL-UHFFFAOYSA-N Nc1cccc(-c2ccc(C(F)(F)F)cn2)c1

InChI=1S/C12H9F3N2/c13- 12(14,15)9-4-5-11(17-7-9)8-2- 1-3-10(16)6-8/h1-7H,16H2

30405168 375298751 0 KVOQYEBYGPHYNS 262.76 KVOQYEBYGPHYNS-UHFFFAOYSA-N O=C(CSc1ccc(Cl)cc1)c1ccccc1

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28843858 387831840 0 CDJLVVKXGZXTPW 267.28 CDJLVVKXGZXTPW-SNVBAGLBSA-N

COc1ccc(C[C@@H](NC(C)=O)C(=O)O )cc1OC

InChI=1S/C13H17NO5/c1- 8(15)14-10(13(16)17)6-9-4-5- 11(18-2)12(7-9)19-3/h4- 5,7,10H,6H2,1- 3H3,(H,14,15)(H,16,17)/t10- /m1/s1

28939868 1842704647 90 BEBULARNHRENRL 202.25 BEBULARNHRENRL-UHFFFAOYSA-N CC(C)(O)COC(=O)N1CCNCC1

InChI=1S/C9H18N2O3/c1- 9(2,13)7-14-8(12)11-5-3-10-4- 6-11/h10,13H,3-7H2,1-2H3

28803330 110973911 0 NPRYGRLJCFTSBA 234 NPRYGRLJCFTSBA-UHFFFAOYSA-N O=C=Nc1c(F)cc(F)cc1Br

InChI=1S/C7H2BrF2NO/c8-5- 1-4(9)2-6(10)7(5)11-3-12/h1- 2H

308289437 308289512 90 YLWZYCSSUYSOAW 197.04 YLWZYCSSUYSOAW-UHFFFAOYSA-N Brc1ccc2cncn2c1 InChI=1S/C7H5BrN2/c8-6-1-2- 7-3-9-5-10(7)4-6/h1-5H

28777010 947387298 95 FLNVGZMDLLIECD 310.49 FLNVGZMDLLIECD-UHFFFAOYSA-N

Cc1cc(Cc2cc(C)c(N)c(C(C)C)c2)cc(C(C )C)c1N

InChI=1S/C21H30N2/c1- 12(2)18-10-16(7- 14(5)20(18)22)9-17-8- 15(6)21(23)19(11- 17)13(3)4/h7-8,10-13H,9,22- 23H2,1-6H3

28416287 313855497 95 XTEURQCXJDIUCR 331.95 XTEURQCXJDIUCR-UHFFFAOYSA-N O=Cc1coc2c(Br)cc(Br)cc2c1=O

InChI=1S/C10H4Br2O3/c11-6- 1-7-9(14)5(3-13)4-15- 10(7)8(12)2-6/h1-4H

34426818 1521947667 0 ASOVDRYKVVVCIA 206.19 ASOVDRYKVVVCIA-UHFFFAOYSA-N Oc1ccc(-c2ccc(F)cc2F)cc1

InChI=1S/C12H8F2O/c13-9-3- 6-11(12(14)7-9)8-1-4-10(15)5- 2-8/h1-7,15H

30397927 390351575 0 SJTRKNZPQYWXJT 147.27 SJTRKNZPQYWXJT-UHFFFAOYSA-N CCSC1=NCCS1 InChI=1S/C5H9NS2/c1-2-7-5- 6-3-4-8-5/h2-4H2,1H3

182097602 326364818 0 ZPBNABIKZKTQQH 184 ZPBNABIKZKTQQH-UHFFFAOYSA-N N#Cc1cnc(Br)cn1 InChI=1S/C5H2BrN3/c6-5-3-8- 4(1-7)2-9-5/h2-3H

361338810 1842721984 98 TYEXNVNUZXJNBN 442.48 TYEXNVNUZXJNBN-UHFFFAOYSA-N

Cc1ccc(-n2[nH]c(C)c(N/N=C3\C=CC=C(c4cccc (C(=O)O)c4)C3=O)c2=O)cc1C

InChI=1S/C25H22N4O4/c1-14- 10-11-19(12-15(14)2)29- 24(31)22(16(3)28-29)27-26- 21-9-5-8-20(23(21)30)17-6-4- 7-18(13-17)25(32)33/h4- 13,27-28H,1-3H3,(H,32,33)

28797580 1842704162 90 IYEPZNKOJZOGJG 240.3 IYEPZNKOJZOGJG-UHFFFAOYSA-N CCC(C(=O)O)c1ccc(-c2ccccc2)cc1

InChI=1S/C16H16O2/c1-2- 15(16(17)18)14-10-8-13(9-11- 14)12-6-4-3-5-7-12/h3- 11,15H,2H2,1H3,(H,17,18)

28915075 1809264484 95 MJHLPKWONJUCFK 108.16 MJHLPKWONJUCFK-UHFFFAOYSA-N C#Cc1ccsc1 InChI=1S/C6H4S/c1-2-6-3-4-7- 5-6/h1,3-5H

27191809 236071404 90 GQZVPBYGGIQINZ 257.17 GQZVPBYGGIQINZ-UHFFFAOYSA-N O=C(O)c1cnc2c(C(F)(F)F)cccc2c1O

InChI=1S/C11H6F3NO3/c12- 11(13,14)7-3-1-2-5-8(7)15-4- 6(9(5)16)10(17)18/h1- 4H,(H,15,16)(H,17,18)

28505315 412109126 0 XMUGWCSIQUJOFA 196.68 XMUGWCSIQUJOFA-UHFFFAOYSA-N CCCCC(=O)c1ccc(Cl)cc1

InChI=1S/C11H13ClO/c1-2-3- 4-11(13)9-5-7-10(12)8-6-9/h5- 8H,2-4H2,1H3

326442008 1762283177 95 NWCUOFUVPZPBKW 210.43

NWCUOFUVPZPBKW-UHFFFAOYSA-

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InChI=1S/C5H2BrClFN/c6-5- 4(7)1-3(8)2-9-5/h1-2H

27184263 68188125 90 QPWNBJYOBTUXBH 289.76 QPWNBJYOBTUXBH-UHFFFAOYSA-N Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccccc1

InChI=1S/C16H16ClNO2/c1- 11-10-13(17)8-9-15(11)20- 12(2)16(19)18-14-6-4-3-5-7- 14/h3-10,12H,1- 2H3,(H,18,19)

29478264 375256877 0 GDGGLKMFUADUEH 171.15 GDGGLKMFUADUEH-UHFFFAOYSA-N CC(=O)CC(=O)N1CCOC1=O

InChI=1S/C7H9NO4/c1-5(9)4- 6(10)8-2-3-12-7(8)11/h2- 4H2,1H3

30001874 444070507 92 XZDFNUXKMYALTN 205.3 XZDFNUXKMYALTN-UHFFFAOYSA-N Oc1ccccc1CN1CCCCCC1

InChI=1S/C13H19NO/c15-13- 8-4-3-7-12(13)11-14-9-5-1-2- 6-10-14/h3-4,7-8,15H,1-2,5- 6,9-11H2

70797445 390353088 0 BHDAKOZHMSQCFH 197.24 BHDAKOZHMSQCFH-UHFFFAOYSA-N Cc1ccc(C(=O)c2ccccn2)cc1

InChI=1S/C13H11NO/c1-10-5- 7-11(8-6-10)13(15)12-4-2-3-9- 14-12/h2-9H,1H3

30397806 443939759 92 MTFOVFKEUAKPNY 311.96 MTFOVFKEUAKPNY-UHFFFAOYSA-N O=C1OC(=O)C2CC(Br)C(Br)CC12

InChI=1S/C8H8Br2O3/c9-5-1- 3-4(2-6(5)10)8(12)13- 7(3)11/h3-6H,1-2H2

26879506 1762265670 95 IEWAQZBDJDWANM 292.01 IEWAQZBDJDWANM-UHFFFAOYSA-N Cc1c(C)c(Br)c(C)c(C)c1Br

InChI=1S/C10H12Br2/c1-5- 6(2)10(12)8(4)7(3)9(5)11/h1- 4H3

28917139 314193884 90 VWKNUUOGGLNRNZ 192.22

VWKNUUOGGLNRNZ-UHFFFAOYSA-

N Cc1c(C)n2c(C)c(C)c(=O)n2c1=O

InChI=1S/C10H12N2O2/c1-5- 7(3)11- 8(4)6(2)10(14)12(11)9(5)13/h 1-4H3

28666642 371603741 95 LFTGLYCNMGGMKL 222.68 LFTGLYCNMGGMKL-UHFFFAOYSA-N Cc1nc2ccccn2c(=O)c1CCCl

InChI=1S/C11H11ClN2O/c1-8- 9(5-6-12)11(15)14-7-3-2-4- 10(14)13-8/h2-4,7H,5- 6H2,1H3

27873975 320168354 85 OVXYTZQAXGEORT 269.19 OVXYTZQAXGEORT-UHFFFAOYSA-N CN1CCN(Cc2cccc(Br)c2)CC1

InChI=1S/C12H17BrN2/c1-14- 5-7-15(8-6-14)10-11-3-2-4- 12(13)9-11/h2-4,9H,5- 8,10H2,1H3

27945991 72549352 90 LDTCWISGJYTXDC 195.2 LDTCWISGJYTXDC-UHFFFAOYSA-N Nc1nsc2ccc([N+](=O)[O-])cc12

InChI=1S/C7H5N3O2S/c8-7-5- 3-4(10(11)12)1-2-6(5)13-9- 7/h1-3H,(H2,8,9)

28934408 117311152 90 NSFWLHKFTGZFBP 156.27 NSFWLHKFTGZFBP-UHFFFAOYSA-N C=CC(O)CCCCCCC

InChI=1S/C10H20O/c1-3-5-6- 7-8-9-10(11)4-2/h4,10-11H,2- 3,5-9H2,1H3

27921427 409822795 0 AKLYERMMCABILW 359.8 AKLYERMMCABILW-UHFFFAOYSA-N O=[N+]([O-])c1cc(Br)c(Br)c(Br)c1

InChI=1S/C6H2Br3NO2/c7-4- 1-3(10(11)12)2-5(8)6(4)9/h1- 2H

62352377 424851975 95 JHOVMQMLNCCFTP 273.33 JHOVMQMLNCCFTP-UHFFFAOYSA-N

CCN(CC)Cc1cc(C(=O)O)c(-c2ccccc2)o1

InChI=1S/C16H19NO3/c1-3- 17(4-2)11-13-10- 14(16(18)19)15(20-13)12-8-6- 5-7-9-12/h5-10H,3-4,11H2,1- 2H3,(H,18,19)

27837054 371383026 95 CHHODSBVRNGXPC 314.19 CHHODSBVRNGXPC-UHFFFAOYSA-N Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1

InChI=1S/C15H12BrN3/c16- 12-8-6-11(7-9-12)14-10- 15(17)19(18-14)13-4-2-1-3-5- 13/h1-10H,17H2

379296364 1845256537 90 WXZUHCAKLKTCGB 423.28 WXZUHCAKLKTCGB-UHFFFAOYSA-N

Cc1nc2c(CN3CCOCC3)cc(Cl)nn2c1C( =O)c1ccc(Cl)cc1F

InChI=1S/C19H17Cl2FN4O2/c 1-11-17(18(27)14-3-2-13(20)9- 15(14)22)26-19(23-11)12(8- 16(21)24-26)10-25-4-6-28-7-5- 25/h2-3,8-9H,4-7,10H2,1H3

27950264 311767267 97 QYLFKNVZIFTCIY 229.07 QYLFKNVZIFTCIY-UHFFFAOYSA-N BrCC1COc2ccccc2O1

InChI=1S/C9H9BrO2/c10-5-7- 6-11-8-3-1-2-4-9(8)12-7/h1- 4,7H,5-6H2

29280126 196934296 95 OFDISMSWWNOGFW 183.23

OFDISMSWWNOGFW-UHFFFAOYSA-

N CCOc1ccc(C(C)N)cc1F

InChI=1S/C10H14FNO/c1-3- 13-10-5-4-8(7(2)12)6- 9(10)11/h4-7H,3,12H2,1-2H3

88359309 2737450647 95 IPKSNWXGEIHOMR 229.24 IPKSNWXGEIHOMR-UHFFFAOYSA-N FC(F)(F)c1cccc(C2CCNCC2)c1

InChI=1S/C12H14F3N/c13- 12(14,15)11-3-1-2-10(8-11)9- 4-6-16-7-5-9/h1-3,8-9,16H,4- 7H2

27905002 12862621 92 SVVNZCGMBNAQFW 228.28

SVVNZCGMBNAQFW-UHFFFAOYSA-

N Oc1nc(-c2cccs2)nc2ccccc12

InChI=1S/C12H8N2OS/c15-12- 8-4-1-2-5-9(8)13-11(14-12)10- 6-3-7-16-10/h1- 7H,(H,13,14,15)

28471306 1280625156 0 RXEDUFZDANCCBS 279.16 RXEDUFZDANCCBS-UHFFFAOYSA-N CCOC(COc1ccc(Cl)cc1Cl)OCC

InChI=1S/C12H16Cl2O3/c1-3- 15-12(16-4-2)8-17-11-6-5- 9(13)7-10(11)14/h5-7,12H,3- 4,8H2,1-2H3

27642777 249182542 92 NKBOILGAWSETPR 244.27 NKBOILGAWSETPR-UHFFFAOYSA-N O=C(O)CC(c1ccccc1)c1ccc(F)cc1

InChI=1S/C15H13FO2/c16-13- 8-6-12(7-9-13)14(10- 15(17)18)11-4-2-1-3-5-11/h1- 9,14H,10H2,(H,17,18)

184901749 491595199 0 WFPYJWBPQCXYCJ 233.04 WFPYJWBPQCXYCJ-UHFFFAOYSA-N Cc1cc(Br)c(C(=O)O)cc1F

InChI=1S/C8H6BrFO2/c1-4-2- 6(9)5(8(11)12)3-7(4)10/h2- 3H,1H3,(H,11,12)

28849447 390488027 95 YAPOYZMZHWXAOX 221.04 YAPOYZMZHWXAOX-UHFFFAOYSA-N Cc1ccc(CBr)c(F)c1F

InChI=1S/C8H7BrF2/c1-5-2-3- 6(4-9)8(11)7(5)10/h2- 3H,4H2,1H3

30404181 1843708125 97 ORCGMGUNVGVHDN 169.11

ORCGMGUNVGVHDN-UHFFFAOYSA-

N O=Cc1ccc(F)cc1[N+](=O)[O-]

InChI=1S/C7H4FNO3/c8-6-2-1- 5(4-10)7(3-6)9(11)12/h1-4H

70575829 3134368789 96 JYQIUMNHRQYUHC 219.51 JYQIUMNHRQYUHC-UHFFFAOYSA-N CC(Br)c1ccc(Cl)cc1 InChI=1S/C8H8BrCl/c1-6(9)7- 2-4-8(10)5-3-7/h2-6H,1H3

28840286 424073509 95 DVXKSWIBOSXJRV 133.17 DVXKSWIBOSXJRV-UHFFFAOYSA-N COC(=O)CC(N)=S

InChI=1S/C4H7NO2S/c1-7- 4(6)2- 3(5)8/h2H2,1H3,(H2,5,8)

28805051 90402810 92 JMTAYFNTRRLWQG 222.62 JMTAYFNTRRLWQG-UHFFFAOYSA-N O=C(Cl)c1ccc(S(=O)(=O)F)cc1

InChI=1S/C7H4ClFO3S/c8- 7(10)5-1-3-6(4-2- 5)13(9,11)12/h1-4H

244494053 640092928 95 KDTLZLPZFUJFRU 193 KDTLZLPZFUJFRU-UHFFFAOYSA-N O=Cc1c(F)cc(Cl)cc1Cl InChI=1S/C7H3Cl2FO/c8-4-1- 6(9)5(3-11)7(10)2-4/h1-3H

29438600 410489188 95 MGNASFRGYKAMPD 266.77 MGNASFRGYKAMPD-UHFFFAOYSA-N O=C(CCl)Nc1ccc(N2CCCCCC2)cc1

InChI=1S/C14H19ClN2O/c15- 11-14(18)16-12-5-7-13(8-6- 12)17-9-3-1-2-4-10-17/h5- 8H,1-4,9-11H2,(H,16,18)

29081546 413166730 95 LFMZGBHJJNIRKH 114.15 LFMZGBHJJNIRKH-UHFFFAOYSA-N [N-]=[N+]=NCCCCN InChI=1S/C4H10N4/c5-3-1-2- 4-7-8-6/h1-5H2

29525887 1762252915 95 OGAZOYHQFBSRMC 344.44 OGAZOYHQFBSRMC-UHFFFAOYSA-N

CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C

InChI=1S/C18H20N2O3S/c1-5- 22-18(21)16-12(4)20-17(24- 16)13-6-7-15(14(8-13)9-19)23- 10-11(2)3/h6-8,11H,5,10H2,1- 4H3

63181981 238958242 95 OUHZMLIWMQFCIR 204.15 OUHZMLIWMQFCIR-UHFFFAOYSA-N NC(=O)c1ccc(C(F)(F)F)cc1N

InChI=1S/C8H7F3N2O/c9- 8(10,11)4-1-2- 5(7(13)14)6(12)3-4/h1- 3H,12H2,(H2,13,14)

30492705 1842712134 90 YWNBQUFJHSECNB 208.22 YWNBQUFJHSECNB-UHFFFAOYSA-N C#CCSP(=O)(OCC)OCC

InChI=1S/C7H13O3PS/c1-4-7- 12-11(8,9-5-2)10-6-3/h1H,5- 7H2,2-3H3

234541795 326363388 0 UJXGDBTUUWCZLZ 416.87 UJXGDBTUUWCZLZ-UHFFFAOYSA-N

C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c 2ccc([N+](=O)[O-])cc2Cl)cc1

InChI=1S/C20H21ClN4O4/c1- 4-24(11-12-29- 20(26)14(2)3)16-7-5-15(6-8- 16)22-23-19-10-9- 17(25(27)28)13-18(19)21/h5- 10,13H,2,4,11-12H2,1,3H3

137268406 517311935 95 XSPKGWUBWIETRI 197.03 XSPKGWUBWIETRI-UHFFFAOYSA-N N#Cc1cc(CBr)ccn1 InChI=1S/C7H5BrN2/c8-4-6-1- 2-10-7(3-6)5-9/h1-3H,4H2

28766970 26587769 85 FLLRQABPKFCXSO 236.35 FLLRQABPKFCXSO-UHFFFAOYSA-N COc1cc(C(C)(C)C)c(O)cc1C(C)(C)C

InChI=1S/C15H24O2/c1- 14(2,3)10-9-13(17-7)11(8- 12(10)16)15(4,5)6/h8- 9,16H,1-7H3

27094317 642799882 98 JPMOKRWIYQGMJL 308.41 JPMOKRWIYQGMJL-UHFFFAOYSA-N

Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1

InChI=1S/C18H16N2OS/c1-12- 8-9-15(13(2)10-12)16-11-22- 18(19-16)20-17(21)14-6-4-3-5- 7-14/h3-11H,1- 2H3,(H,19,20,21)

28436191 249453047 0 ZYLFHISLYSHWRH 154.07 ZYLFHISLYSHWRH-UHFFFAOYSA-N O=C(O)CC(F)(F)C(=O)O

InChI=1S/C4H4F2O4/c5- 4(6,3(9)10)1- 2(7)8/h1H2,(H,7,8)(H,9,10)

30381042 424790610 0 MXHXGNZUVJIBGO 296.23 MXHXGNZUVJIBGO-UHFFFAOYSA-N

CC(=O)C1C2(O)OC(=O)CC2=C2C(=O)

OC(=O)C2C1(C)O

InChI=1S/C13H12O8/c1- 4(14)9-12(2,18)8-7(10(16)20- 11(8)17)5-3-6(15)21- 13(5,9)19/h8-9,18-19H,3H2,1- 2H3

30447317 372165578 92 UBLCRUHXSMDNQZ 181.23 UBLCRUHXSMDNQZ-UHFFFAOYSA-N COc1ccc(CNCCO)cc1

InChI=1S/C10H15NO2/c1-13- 10-4-2-9(3-5-10)8-11-6-7- 12/h2-5,11-12H,6-8H2,1H3

31123251 1703780527 95 MXPJWWPYMSWHBS 222.59

MXPJWWPYMSWHBS-UHFFFAOYSA-

N Cc1ccc(C(F)(F)F)cc1C(=O)Cl

InChI=1S/C9H6ClF3O/c1-5-2- 3-6(9(11,12)13)4- 7(5)8(10)14/h2-4H,1H3

29514316 491594429 0 JOLJIIDDOBNFHW 281.42 JOLJIIDDOBNFHW-UHFFFAOYSA-N CCCCCCOc1nsnc1C1=CCCN(C)C1

InChI=1S/C14H23N3OS/c1-3- 4-5-6-10-18-14-13(15-19-16- 14)12-8-7-9-17(2)11- 12/h8H,3-7,9-11H2,1-2H3

28807172 12266185 90 YHIQMMGCRYKJLB 250.29 YHIQMMGCRYKJLB-UHFFFAOYSA-N OCC1COCCOCCOCCOCCO1

InChI=1S/C11H22O6/c12-9- 11-10-16-6-5-14-2-1-13-3-4- 15-7-8-17-11/h11-12H,1- 10H2

249433317 329153857 95 NVXKODKSZLGOCI 236.45 NVXKODKSZLGOCI-UHFFFAOYSA-N O=C(O)c1nc(Br)ccc1Cl

InChI=1S/C6H3BrClNO2/c7-4- 2-1-3(8)5(9-4)6(10)11/h1- 2H,(H,10,11)

29513311 1842722795 98 LWGUASZLXHYWIV 336.38 LWGUASZLXHYWIV-UHFFFAOYSA-N

Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2 [nH]cc(C#N)c12

InChI=1S/C17H12N4O2S/c1- 11-5-6-15(17-16(11)13(9- 19)10-20-17)21-24(22,23)14- 4-2-3-12(7-14)8-18/h2- 7,10,20-21H,1H3

28500651 313857254 95 GNYVVCRRZRVBDD 225.1 GNYVVCRRZRVBDD-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Cl)cc1Cl

InChI=1S/C7H6Cl2O2S/c1-5-2- 3-6(4-7(5)8)12(9,10)11/h2- 4H,1H3

70848587 314194711 90 GSYGTVNTZHFQQH 161.23 GSYGTVNTZHFQQH-UHFFFAOYSA-N N=C(N)NCCSC(=N)N

InChI=1S/C4H11N5S/c5-3(6)9- 1-2-10-4(7)8/h1- 2H2,(H3,7,8)(H4,5,6,9)

28507223 375253913 0 VPXCXBHLKDPWQV 207.64 VPXCXBHLKDPWQV-UHFFFAOYSA-N Nc1ccc(Cl)c(S(=O)(=O)O)c1

InChI=1S/C6H6ClNO3S/c7-5-2- 1-4(8)3-6(5)12(9,10)11/h1- 3H,8H2,(H,9,10,11)

39680089 375305265 0 PEORPEBHZUHNFF 194.28 PEORPEBHZUHNFF-UHFFFAOYSA-N OCCNCCNCc1ccccc1

InChI=1S/C11H18N2O/c14-9- 8-12-6-7-13-10-11-4-2-1-3-5- 11/h1-5,12-14H,6-10H2

28813976 371380484 95 IZGKHHFFYLRBPL 222.29 IZGKHHFFYLRBPL-UHFFFAOYSA-N NCCCCNC(=O)OCc1ccccc1

InChI=1S/C12H18N2O2/c13-8- 4-5-9-14-12(15)16-10-11-6-2- 1-3-7-11/h1-3,6-7H,4-5,8- 10,13H2,(H,14,15)

28843743 1828052127 97 XBHPFCIWRHJDCP 298.36 XBHPFCIWRHJDCP-UHFFFAOYSA-N

C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F )F

InChI=1S/C10H13F3O3SSi/c1- 18(2,3)9-7-5-4-6-8(9)16- 17(14,15)10(11,12)13/h4- 7H,1-3H3

70612791 375307574 0 KFNABOVSAPCOCY 188.22 KFNABOVSAPCOCY-UHFFFAOYSA-N CCC(=O)OCC(C)OC(=O)CC

InChI=1S/C9H16O4/c1-4- 8(10)12-6-7(3)13-9(11)5- 2/h7H,4-6H2,1-3H3

28453845 1703776787 95 FPLNYQRUEFPJPX 231.32 FPLNYQRUEFPJPX-UHFFFAOYSA-N Cc1cc(C)nc(Sc2ccc(N)cc2)n1

InChI=1S/C12H13N3S/c1-8-7- 9(2)15-12(14-8)16-11-5-3- 10(13)4-6-11/h3-7H,13H2,1- 2H3

73513883 424766624 0 WBVTVCBOVVJLDX 288.69 WBVTVCBOVVJLDX-UHFFFAOYSA-N

O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)cc(O)c12

InChI=1S/C15H9ClO4/c16-9-3- 1-8(2-4-9)13-7-12(19)15- 11(18)5-10(17)6-14(15)20- 13/h1-7,17-18H

28805267 72547876 90 WVQGZNRUEVFXKR 167.16 WVQGZNRUEVFXKR-UHFFFAOYSA-N COc1cc([N+](=O)[O-])ccc1C

InChI=1S/C8H9NO3/c1-6-3-4- 7(9(10)11)5-8(6)12-2/h3-5H,1- 2H3

28514140 375292350 0 GZGMPIOPYIEASI 219.07 GZGMPIOPYIEASI-UHFFFAOYSA-N CNC(=O)Nc1c(Cl)cccc1Cl

InChI=1S/C8H8Cl2N2O/c1-11- 8(13)12-7-5(9)3-2-4- 6(7)10/h2- 4H,1H3,(H2,11,12,13)

34893764 320189661 85 UJJWRKLJHLWZBL 384.26 UJJWRKLJHLWZBL-UHFFFAOYSA-N

CCOC(=O)C1CCN(Cc2coc3c(Cl)cc(Cl)c c3c2=O)CC1

InChI=1S/C18H19Cl2NO4/c1- 2-24-18(23)11-3-5-21(6-4- 11)9-12-10-25-17- 14(16(12)22)7-13(19)8- 15(17)20/h7-8,10-11H,2- 6,9H2,1H3

27923008 1280624839 0 SDLBIQNBDPOOPJ 185.14 SDLBIQNBDPOOPJ-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])c(=O)n(C)c1=O

InChI=1S/C6H7N3O4/c1-7-3- 4(9(12)13)5(10)8(2)6(7)11/h3 H,1-2H3

28787905 375289806 0 IAOQICOCWPKKMH 196.32 IAOQICOCWPKKMH-UHFFFAOYSA-N c1cc2c(s1)sc1sccc12 InChI=1S/C8H4S3/c1-3-9-7- 5(1)6-2-4-10-8(6)11-7/h1-4H

30471868 1842711277 90 GXJRGWXLIYRAHV 191.23 GXJRGWXLIYRAHV-UHFFFAOYSA-N C=CCc1cc(NC(C)=O)ccc1O

InChI=1S/C11H13NO2/c1-3-4- 9-7-10(12-8(2)13)5-6- 11(9)14/h3,5- 7,14H,1,4H2,2H3,(H,12,13)

28825954 390366559 0 JALUUBQFLPUJMY 226.28 JALUUBQFLPUJMY-UHFFFAOYSA-N CC(C(=O)O)c1ccc(-c2ccccc2)cc1

InChI=1S/C15H14O2/c1- 11(15(16)17)12-7-9-14(10-8- 12)13-5-3-2-4-6-13/h2- 11H,1H3,(H,16,17)

48368420 320172255 85 TZMOSBJULLISLZ 351.36 TZMOSBJULLISLZ-UHFFFAOYSA-N

COc1ccccc1N/C=C1/C(=O)NC(=O)N(c 2ccccc2C)C1=O

InChI=1S/C19H17N3O4/c1-12- 7-3-5-9-15(12)22- 18(24)13(17(23)21- 19(22)25)11-20-14-8-4-6-10- 16(14)26-2/h3-11,20H,1- 2H3,(H,21,23,25)

87886453 394427419 90 OUHKQMQWIDUZDW 141.14

OUHKQMQWIDUZDW-UHFFFAOYSA-

N NOCc1ccccc1F

InChI=1S/C7H8FNO/c8-7-4-2- 1-3-6(7)5-10-9/h1-4H,5,9H2

28824180 326361443 0 GYMZRGMAWRJZPV 161.2 GYMZRGMAWRJZPV-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)CCN2

InChI=1S/C10H11NO/c1- 7(12)8-2-3-10-9(6-8)4-5-11- 10/h2-3,6,11H,4-5H2,1H3

30428284 424778419 0 YVXDVQJWLGIVOL 321.51 YVXDVQJWLGIVOL-UHFFFAOYSA-N

CN(C)CCOCCOc1ccc(C(C)(C)CC(C)(C) C)cc1

InChI=1S/C20H35NO2/c1- 19(2,3)16-20(4,5)17-8-10- 18(11-9-17)23-15-14-22-13- 12-21(6)7/h8-11H,12-16H2,1- 7H3

30722326 1842713859 90 GYUBKMFGRAIVMZ 223.28 GYUBKMFGRAIVMZ-UHFFFAOYSA-N COc1ccccc1-c1cc2ccccc2[nH]1

InChI=1S/C15H13NO/c1-17- 15-9-5-3-7-12(15)14-10-11-6- 2-4-8-13(11)16-14/h2- 10,16H,1H3

101371704 390558083 0 GYGRZIHMRZATQY 276.05 GYGRZIHMRZATQY-UHFFFAOYSA-N O=C(O)c1cc(-c2cc(F)c(Cl)cc2Cl)on1

InChI=1S/C10H4Cl2FNO3/c11- 5-2-6(12)7(13)1-4(5)9-3- 8(10(15)16)14-17-9/h1- 3H,(H,15,16)

28510170 375253654 0 MRSYBIDUQWAWBO 186.21

MRSYBIDUQWAWBO-UHFFFAOYSA-

N NC(=O)Nc1ccc2ccccc2c1

InChI=1S/C11H10N2O/c12- 11(14)13-10-6-5-8-3-1-2-4- 9(8)7-10/h1-7H,(H3,12,13,14)

151018549 390486673 95 JLZXGRATHPBWRX 252.03 JLZXGRATHPBWRX-UHFFFAOYSA-N NNc1ccc(I)cc1F

InChI=1S/C6H6FIN2/c7-5-3- 4(8)1-2-6(5)10-9/h1- 3,10H,9H2

29029097 332643868 0 IDYKCXHJJGMAEV 245.21 IDYKCXHJJGMAEV-RRKCRQDMSA-N

Nc1nc(=O)n([C@H]2C[C@H](O)[C@ @H](CO)O2)cc1F

InChI=1S/C9H12FN3O4/c10-4- 2-13(9(16)12-8(4)11)7-1- 5(15)6(3-14)17-7/h2,5-7,14- 15H,1,3H2,(H2,11,12,16)/t5- ,6+,7+/m0/s1

181078150 3134387686 96 UZVUZQPJNJJVJF 275.93 UZVUZQPJNJJVJF-UHFFFAOYSA-N Brc1ccc2c(Br)n[nH]c2c1

InChI=1S/C7H4Br2N2/c8-4-1- 2-5-6(3-4)10-11-7(5)9/h1- 3H,(H,10,11)

28843709 386058568 97 JDKQTIKEGOOXTJ 118.56 JDKQTIKEGOOXTJ-UHFFFAOYSA-N C=CCCC(=O)Cl InChI=1S/C5H7ClO/c1-2-3-4- 5(6)7/h2H,1,3-4H2

27512199 424759705 0 PNEDZNUPEOAKGR 282.95 PNEDZNUPEOAKGR-UHFFFAOYSA-N O=C(CBr)Nc1cc(Cl)cc(Cl)c1

InChI=1S/C8H6BrCl2NO/c9-4- 8(13)12-7-2-5(10)1-6(11)3- 7/h1-3H,4H2,(H,12,13)

27547910 236081188 90 VMVZVLPMWCBOFI 461.59 VMVZVLPMWCBOFI-UHFFFAOYSA-N

CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc(O)c2c(n1)c(C(C)(C)C)nn2C

InChI=1S/C22H31N5O4S/c1-9- 31-15-11-10-13(32(29,30)26- 22(5,6)7)12-14(15)19-23-16- 17(20(28)24-19)27(8)25- 18(16)21(2,3)4/h10- 12,26H,9H2,1- 8H3,(H,23,24,28)

28396740 249461145 0 JPCCVWJJMUIBJR 199.25 JPCCVWJJMUIBJR-UHFFFAOYSA-N Cc1ccccc1Oc1ccc(N)cc1

InChI=1S/C13H13NO/c1-10-4- 2-3-5-13(10)15-12-8-6- 11(14)7-9-12/h2- 9H,14H2,1H3

28768712 375279532 0 WOWHRXFAFVDNAP 217.42

WOWHRXFAFVDNAP-UHFFFAOYSA-

N CCCCCCCCCCNCCS

InChI=1S/C12H27NS/c1-2-3-4- 5-6-7-8-9-10-13-11-12- 14/h13-14H,2-12H2,1H3

28510536 398810174 0 MWAVENVCDCNNPF 382.72

MWAVENVCDCNNPF-UHFFFAOYSA-

CCCCCCCCCCCCCCCCCCCCCC(O)(CC)

InChI=1S/C26H54O/c1-4-7-8- 9-10-11-12-13-14-15-16-17- 18-19-20-21-22-23-24-25- 26(27,5-2)6-3/h27H,4-25H2,1- 3H3

128508367 1762285664 95 PQSXNIMHIHYFEE 214.26 PQSXNIMHIHYFEE-UHFFFAOYSA-N CC(c1ccccc1)c1ccc(O)cc1O

InChI=1S/C14H14O2/c1- 10(11-5-3-2-4-6-11)13-8-7- 12(15)9-14(13)16/h2-10,15- 16H,1H3

243982842 428312225 96 CTPYJNYAHWOZSV 208.08 CTPYJNYAHWOZSV-UHFFFAOYSA-N CCOc1ncc(Br)s1 InChI=1S/C5H6BrNOS/c1-2-8- 5-7-3-4(6)9-5/h3H,2H2,1H3

28808268 117268744 90 WGPCXYWWBFBNSS 182.59

WGPCXYWWBFBNSS-UHFFFAOYSA-

N CC1(C)OP(Cl)OC1(C)C

InChI=1S/C6H12ClO2P/c1- 5(2)6(3,4)9-10(7)8-5/h1-4H3

28919168 389714717 92 DXWCZMGIIFEEPU 167.12 DXWCZMGIIFEEPU-UHFFFAOYSA-N O=C/C=C/c1ccc([N+](=O)[O-])o1 InChI=1S/C7H5NO4/c9-5-1-2- 6-3-4-7(12-6)8(10)11/h1-5H

243163079 1843700558 96 SAIBMNAATRKEJG 310.48 SAIBMNAATRKEJG-UHFFFAOYSA-N

CC(C)(C)OC(=O)N1CCC(NC2CCCCCCC

2)CC1

InChI=1S/C18H34N2O2/c1- 18(2,3)22-17(21)20-13-11- 16(12-14-20)19-15-9-7-5-4-6- 8-10-15/h15-16,19H,4- 14H2,1-3H3

27198650 3628604 90 XDVHIXRJLWUKRR 440.62 XDVHIXRJLWUKRR-FYBUKYBJSA-N

CCCCCC(=O)O[C@]1(C(C)=O)CCC2C3

C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C

@@]21C

InChI=1S/C28H40O4/c1-6-7-8- 9-25(31)32-28(19(3)29)15-12- 23-21-16-18(2)24-17- 20(30)10-13- 26(24,4)22(21)11-14- 27(23,28)5/h16-17,21-23H,6- 15H2,1-5H3/t21?,22?,23?,26- ,27+,28+/m1/s1

28426515 1280629613 0 ADUMIBSPEHFSLA 289.38 ADUMIBSPEHFSLA-UHFFFAOYSA-N

Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)c c1

InChI=1S/C19H19N3/c20-16- 7-1-13(2-8-16)19(14-3-9- 17(21)10-4-14)15-5-11- 18(22)12-6-15/h1-12,19H,20- 22H2

112694936 371385516 95 ZPXIQFOUPUVVPU 301.41 ZPXIQFOUPUVVPU-INIZCTEOSA-N

N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC c1ccccc1

InChI=1S/C17H19NO2S/c18- 16(12-11-15-7-3-1-4-8-15)13- 14-21(19,20)17-9-5-2-6-10- 17/h1-10,13-14,16H,11- 12,18H2/t16-/m0/s1

112859665 371383959 95 LFZMWCBKKYONNY 156.13 LFZMWCBKKYONNY-UHFFFAOYSA-N N=C(N)c1ccc(F)cc1F

InChI=1S/C7H6F2N2/c8-4-1-2- 5(7(10)11)6(9)3-4/h1- 3H,(H3,10,11)

30404651 947408865 95 PKOQGLKMAXRWPD 144.21 PKOQGLKMAXRWPD-UHFFFAOYSA-N CCOC1CCCCC1O

InChI=1S/C8H16O2/c1-2-10-8- 6-4-3-5-7(8)9/h7-9H,2- 6H2,1H3

27911824 1842704044 90 OTVHXWFANORBAK 188.23 OTVHXWFANORBAK-UHFFFAOYSA-N NC(=O)CCc1c[nH]c2ccccc12

InChI=1S/C11H12N2O/c12- 11(14)6-5-8-7-13-10-4-2-1-3- 9(8)10/h1-4,7,13H,5- 6H2,(H2,12,14)

48302680 48303268 95 KCQMWMWEALWVLJ 266.26

KCQMWMWEALWVLJ-UHFFFAOYSA-

Cn1c(=O)c2c(ncn2CCCC(=O)O)n(C)c1 =O

InChI=1S/C11H14N4O4/c1-13- 9-8(10(18)14(2)11(13)19)15(6- 12-9)5-3-4-7(16)17/h6H,3- 5H2,1-2H3,(H,16,17)

28396993 258407169 92 RPMPQNRTPBUGIW 175.28 RPMPQNRTPBUGIW-UHFFFAOYSA-N Cc1ccc(C2CCCCN2)cc1

InChI=1S/C12H17N/c1-10-5-7- 11(8-6-10)12-4-2-3-9-13- 12/h5-8,12-13H,2-4,9H2,1H3

28821587 292627019 90 OIWJQYPZFXSJRU 167.16 OIWJQYPZFXSJRU-UHFFFAOYSA-N Nc1cccc(OCC(=O)O)c1

InChI=1S/C8H9NO3/c9-6-2-1- 3-7(4-6)12-5-8(10)11/h1- 4H,5,9H2,(H,10,11)

53247553 508624475…

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