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Maom Lab 5

A-3

N,N,N-trimethyloctadecan-1-aminium bromide

InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1

SZEMGTQCPRNXEG-UHFFFAOYSA-M

CCCCCCCCCCCCCCCCCC[N+](C)(C)C

G1

training

A-4

Benzo[cd]indol-2(1H)-one

InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)

GPYLCFQEKPUWLD-UHFFFAOYSA-N

O=C1Nc2cccc3cccc1c23

G1

training

A-5

4-chlorobenzaldehyde

InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H

AVPYQKSLYISFPO-UHFFFAOYSA-N

O=Cc1ccc(Cl)cc1

G1

training

A-8

zinc bis[2-hydroxy-3,5-bis(1-phenylethyl)benzoate]

InChI=1S/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h2*3-16,24H,1-2H3,(H,25,26);/q;;+2/p-2

XTUPUYCJWKHGSW-UHFFFAOYSA-L

CC(c1ccccc1)c1cc(C(=O)[O-])c(O)c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)[O-])c(O)c(C(C)c2ccccc2)c1

G1

training

A-9

4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline

InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2

FAUAZXVRLVIARB-UHFFFAOYSA-N

c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1

G1

training

A-10

vinyltoluene

InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3

JZHGRUMIRATHIU-UHFFFAOYSA-N

C=Cc1cccc(C)c1

G1

training

A-11

3-(3-ethylcyclopentyl)propanoic acid

InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)

WVRFSLWCFASCIS-UHFFFAOYSA-N

CCC1CCC(CCC(=O)O)C1

G1

training

A-14

bis(4-fluorophenyl)methanone

InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H

LSQARZALBDFYQZ-UHFFFAOYSA-N

O=C(c1ccc(F)cc1)c1ccc(F)cc1

G3

training

A-15

1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate 1-{[1-(benzoyloxy)propan-2-yl]oxy}propan-2-yl benzoate 2-{[1-(benzoyloxy)propan-2-yl]oxy}propyl benzoate

InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-15-7-13-23-14-8-16-25-20(22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2

BYQDGAVOOHIJQS-UHFFFAOYSA-N

O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1

G3

training

A-17

4-(dimethylamino)benzaldehyde

InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3

BGNGWHSBYQYVRX-UHFFFAOYSA-N

CN(C)c1ccc(C=O)cc1

G1

training

A-18

2-methyl-1-phenylpropan-2-yl acetate

InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

FLUWAIIVLCVEKF-UHFFFAOYSA-N

CC(=O)OC(C)(C)Cc1ccccc1

G1

training

A-19

2,3-dimethylphenol; 2,4-dimethylphenol; 2,5-dimethylphenol; 2,6-dimethylphenol; 3,4-dimethylphenol; 3,5-dimethylphenol

InChI=1S/6C8H10O/c1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9/h6*3-5,9H,1-2H3

YJZHZFOWHRKQHS-UHFFFAOYSA-N

Cc1cc(C)cc(O)c1.Cc1ccc(C)c(O)c1.Cc1ccc(O)c(C)c1.Cc1ccc(O)cc1C.Cc1cccc(C)c1O.Cc1cccc(O)c1C

G5

training

A-21

2-(4-tert-butylphenoxymethyl)oxirane

InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3

HHRACYLRBOUBKM-UHFFFAOYSA-N

CC(C)(C)c1ccc(OCC2CO2)cc1

G1

training

A-23

(2E)-3,7-dimethylocta-2,6-dien-1-ol

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

GLZPCOQZEFWAFX-YFHOEESVSA-N

CC(C)=CCC/C(C)=C\CO

G5

training

A-24

2-(4-chloro-2-methylphenoxy)propanoic acid

InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

WNTGYJSOUMFZEP-UHFFFAOYSA-N

Cc1cc(Cl)ccc1OC(C)C(=O)O

G5

training

A-25

zinc bis[O-(2-ethylhexyl) O-isobutyl dithiophosphate]

InChI=1S/2C12H27O2PS2.Zn/c2*1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4;/h2*11-12H,5-10H2,1-4H3,(H,16,17);/q;;+2/p-2

FHIAIHDDIOVFSY-UHFFFAOYSA-L

CCCCC(CC)COP(=S)([S-])OCC(C)C.CCCCC(CC)COP(=S)([S-])OCC(C)C

G1

training

A-26

1-chloro-3-(trifluoromethyl)benzene

InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H

YTCGOUNVIAWCMG-UHFFFAOYSA-N

FC(F)(F)c1cccc(Cl)c1

G1

training

A-27

oxiran-2-ylmethyl 2,2-dimethyloctanoate

InChI=1S/C13H24O3/c1-5-13(4,7-6-10(2)3)12(14)16-9-11-8-15-11/h10-11H,5-9H2,1-4H3

DHEHEJGXTUCSQF-UHFFFAOYSA-N

CCC(C)(CCC(C)C)C(=O)OCC1CO1

G1

training

A-28

2-methylheptyl 3-sulfanylpropanoate

InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3

ZHUWXKIPGGZNJW-UHFFFAOYSA-N

CC(C)CCCCCOC(=O)CCS

G1

training

A-31

zinc(2+) ion bis(2-methylprop-2-enoate)

InChI=1S/C4H6O2.Zn/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);/q;+2/p-1

IQODPIFSDKREOZ-UHFFFAOYSA-M

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

G1

training

A-32

3-[2-(ethylamino)-1-hydroxyethyl]phenol

InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3

SQVIAVUSQAWMKL-UHFFFAOYSA-N

CCNCC(O)c1cccc(O)c1

G1

training

A-33

Phosphorodithioic acid, mixed O,O-bis(sec-Bu and 1,3-dimethylbutyl) esters, zinc salts

InChI=1S/2C10H23O2PS2.Zn/c2*1-6-9(4)11-13(14,15)12-10(5)7-8(2)3;/h2*8-10H,6-7H2,1-5H3,(H,14,15);/q;;+2/p-2

PWMSQVOBEKFBRF-UHFFFAOYSA-L

CCC(C)OP(=S)([S-])OC(C)CC(C)C.CCC(C)OP(=S)([S-])OC(C)CC(C)C

G1

training

A-34

2,4-dichloro-1-(chloromethyl)benzene

InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2

IRSVDHPYXFLLDS-UHFFFAOYSA-N

ClCc1ccc(Cl)cc1Cl

G1

training

A-38

9-Octadecenoic acid (Z)-, reaction products with 2-[(2-aminoethyl)amino]ethanol

InChI=1S/C18H34O2.C4H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-2-6-3-4-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-7H,1-5H2/b10-9-;

YGJDXOJIYODGEO-KVVVOXFISA-N

CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCO

G5

training

A-39

dodecyl 2-hydroxypropanoate

InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14(2)16/h14,16H,3-13H2,1-2H3

QQQMUBLXDAFBRH-UHFFFAOYSA-N

CCCCCCCCCCCCOC(=O)C(C)O

G3

training

A-45

hydroxylamine

InChI=1S/H3NO/c1-2/h2H,1H2

AVXURJPOCDRRFD-UHFFFAOYSA-N

NO

G4

training

A-47

2-phenoxyethyl prop-2-enoate

InChI=1S/C11H12O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h2-7H,1,8-9H2

RZVINYQDSSQUKO-UHFFFAOYSA-N

C=CC(=O)OCCOc1ccccc1

G3

training

A-49

undec-10-enoic acid

InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

FRPZMMHWLSIFAZ-UHFFFAOYSA-N

C=CCCCCCCCCC(=O)O

G5

training

A-53

4-(4,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptyl)phenol; 4-(7-methyloctyl)phenol

InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3

JSFITYFUKSFPBZ-UHFFFAOYSA-N

CC(C)CCCCCCc1ccc(O)cc1

G1

training

A-54

1,3-bis(prop-1-en-2-yl)benzene

InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3

IBVPVTPPYGGAEL-UHFFFAOYSA-N

C=C(C)c1cccc(C(=C)C)c1

G1

training

A-56

ethenyl 2,2-dimethyloctanoate

InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4/h5H,1,6-10H2,2-4H3

TVFJAZCVMOXQRK-UHFFFAOYSA-N

C=COC(=O)CCCCCC(C)(C)C

G1

training

A-58

1-tert-butyl-4-methylbenzene

InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3

QCWXDVFBZVHKLV-UHFFFAOYSA-N

Cc1ccc(C(C)(C)C)cc1

G3

training

A-61

cyclohexanecarboxylic acid

InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

NZNMSOFKMUBTKW-UHFFFAOYSA-N

O=C(O)C1CCCCC1

G3

training

A-62

pentasodium 5-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate

InChI=1S/C31H24ClN7O19S6.5Na/c32-29-35-30(33-16-3-1-4-17(13-16)59(41,42)10-9-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)11-15-12-24(62(49,50)51)26(27(40)25(15)22)39-38-21-8-7-19-20(28(21)63(52,53)54)5-2-6-23(19)61(46,47)48;;;;;/h1-8,11-14,38H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37);;;;;/q;5*+1/p-5/b39-26+;;;;;

NVNQRAOQGCJYDU-QUSWNXLDSA-I

O=C1/C(=N/Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c4)n3)c21

G1

training

A-63

N,N'-bis(3-phenylprop-2-en-1-ylidene)hexane-1,6-diamine

InChI=1S/C24H28N2/c1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24/h3-8,11-18,21-22H,1-2,9-10,19-20H2/b17-11+,18-12+,25-21?,26-22?

ATPFMBHTMKBVLS-NCDJPSHJSA-N

C(/C=C/c1ccccc1)=NCCCCCCN=C/C=C/c1ccccc1

G1

training

A-65

2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

FQUNFJULCYSSOP-UHFFFAOYSA-N

CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1

G4

training

A-68

[2-({4-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl]trimethylazanium chloride

InChI=1S/C19H25ClN5O2.ClH/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;/h6-11,14H,5,12-13H2,1-4H3;1H/q+1;/p-1

ZFRUNHQZTYGGDY-UHFFFAOYSA-M

CCN(CC[N+](C)(C)C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1

G1

training

A-69

2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole

InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2

MHKLKWCYGIBEQF-UHFFFAOYSA-N

c1ccc2sc(SN3CCOCC3)nc2c1

G1

training

A-71

tetrasodium 7-[(E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate

InChI=1S/C28H24ClN9O16S5.4Na/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36);;;;/q;4*+1/p-4

UIEBGVDTKLYGTN-UHFFFAOYSA-J

NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)n2)ccc1N=Nc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]

G1

training

A-72

disodium 7-{[4-chloro-6-(dodecylamino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate

InChI=1S/C37H42ClN9O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-22-39-36-41-35(38)42-37(43-36)40-29-18-21-31-25(23-29)24-32(56(52,53)54)33(34(31)48)47-46-27-14-12-26(13-15-27)44-45-28-16-19-30(20-17-28)55(49,50)51;;/h12-21,23-24,48H,2-11,22H2,1H3,(H,49,50,51)(H,52,53,54)(H2,39,40,41,42,43);;/q;2*+1/p-2

VDKPMRJPMMEELL-UHFFFAOYSA-L

CCCCCCCCCCCCNc1nc(Cl)nc(Nc2ccc3c(O)c(N=Nc4ccc(N=Nc5ccc(S(=O)(=O)[O-])cc5)cc4)c(S(=O)(=O)[O-])cc3c2)n1

G1

training

A-73

S-ethyl dipropylthiocarbamate

InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

GUVLYNGULCJVDO-UHFFFAOYSA-N

CCCN(CCC)C(=O)SCC

G3

training

A-74

2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane

InChI=1S/C14H24O4/c1-2-12(6-16-8-14-10-18-14)4-3-11(1)5-15-7-13-9-17-13/h11-14H,1-10H2

VQMQXWYQIIUJIT-UHFFFAOYSA-N

C1CC(COCC2CO2)CCC1COCC1CO1

G1

training

A-76

pentacalcium hydroxide triphosphate

InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10

XYJRXVWERLGGKC-UHFFFAOYSA-D

O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-]

G2

training

A-77

6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide

InChI=1S/C12H8O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8H/q+1

DWSWCPPGLRSPIT-UHFFFAOYSA-N

O=[p+]1oc2ccccc2c2ccccc21

G1

training

A-79

ethenyl benzoate

InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2

KOZCZZVUFDCZGG-UHFFFAOYSA-N

C=COC(=O)c1ccccc1

G1

training

A-80

methyl 4-tert-butylbenzoate

InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3

UPIJOAFHOIWPLT-UHFFFAOYSA-N

COC(=O)c1ccc(C(C)(C)C)cc1

G1

training

A-81

2,2-dimethyl-3-(3-methylphenyl)propan-1-ol

InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3

FYMOBFDUZIDKMI-UHFFFAOYSA-N

Cc1cccc(CC(C)(C)CO)c1

G1

training

A-83

(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-

HIGQPQRQIQDZMP-FLIBITNWSA-N

CC(=O)OC/C=C(/C)CCC=C(C)C

G1

training

A-91

2-(2-phenylphenoxy)ethyl prop-2-enoate

InChI=1S/C17H16O3/c1-2-17(18)20-13-12-19-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h2-11H,1,12-13H2

VAZQKPWSBFZARZ-UHFFFAOYSA-N

C=CC(=O)OCCOc1ccccc1-c1ccccc1

G1

training

A-94

3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate

InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2

JOBBTVPTPXRUBP-UHFFFAOYSA-N

O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

G5

training

A-100

4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol

InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3

ODJUOZPKKHIEOZ-UHFFFAOYSA-N

Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O

G1

training

A-101

1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate

InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3

DCXXMTOCNZCJGO-UHFFFAOYSA-N

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

G1

training

A-106

ethyl 3,5,5-trimethylhexanoate

InChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3

NMZMQQBBZRGLPJ-UHFFFAOYSA-N

CCOC(=O)CC(C)CC(C)(C)C

G5

training

A-111

5-Ethyl-2-methylpyridine

InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3

NTSLROIKFLNUIJ-UHFFFAOYSA-N

CCc1ccc(C)nc1

G1

training

A-113

(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate

InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10+,11+,12-/m1/s1

UJNOLBSYLSYIBM-NOOOWODRSA-N

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

G1

training

A-115

disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate

InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

FPAYXBWMYIMERV-UHFFFAOYSA-L

Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1

G1

training

A-117

2-phenoxyethyl 2-methylprop-2-enoate

InChI=1S/C12H14O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3

CEXQWAAGPPNOQF-UHFFFAOYSA-N

C=C(C)C(=O)OCCOc1ccccc1

G1

training

A-122

(2-phenoxyethoxy)benzene

InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2

XCSGHNKDXGYELG-UHFFFAOYSA-N

c1ccc(OCCOc2ccccc2)cc1

G1

training

A-123

4-[(4-amino-2-chloro-3,5-diethylphenyl)methyl]-3-chloro-2,6-diethylaniline

InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3

VIOMIGLBMQVNLY-UHFFFAOYSA-N

CCc1cc(Cc2cc(CC)c(N)c(CC)c2Cl)c(Cl)c(CC)c1N

G1

training

A-124

sodium 1-amino-9,10-dioxo-4-({2,4,6-trimethyl-3-[(phenylformamido)methyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate

InChI=1S/C31H27N3O6S.Na/c1-16-13-17(2)28(18(3)22(16)15-33-31(37)19-9-5-4-6-10-19)34-23-14-24(41(38,39)40)27(32)26-25(23)29(35)20-11-7-8-12-21(20)30(26)36;/h4-14,34H,15,32H2,1-3H3,(H,33,37)(H,38,39,40);/q;+1/p-1

OFHDOLUPOLKDSG-UHFFFAOYSA-M

Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1

G1

training

A-125

2-propylpentanoic acid

InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

NIJJYAXOARWZEE-UHFFFAOYSA-N

CCCC(CCC)C(=O)O

G1

training

A-127

zinc di(benzothiazol-2-yl) disulphide

InChI=1S/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2

PGNWIWKMXVDXHP-UHFFFAOYSA-L

[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1

G1

training

A-128

2-(2-{[2-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane; 2-(2-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane; 2-(4-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane

InChI=1S/C6H6O.C3H5ClO.CH2O/c7-6-4-2-1-3-5-6;4-1-3-2-5-3;1-2/h1-5,7H;3H,1-2H2;1H2

IRJIVOLJTYKLEH-UHFFFAOYSA-N

C=O.ClCC1CO1.Oc1ccccc1

G1

training

A-134

2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid

InChI=1S/C15H16O2.C4H6O2.C3H5ClO/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-3(2)4(5)6;4-1-3-2-5-3/h3-10,16-17H,1-2H3;1H2,2H3,(H,5,6);3H,1-2H2

HXMNCTCIJUKTBN-UHFFFAOYSA-N

C=C(C)C(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.ClCC1CO1

G1

training

A-141

2H-chromen-2-one

InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

O=c1ccc2ccccc2o1

G4

training

A-143

hydrogen [4-[[4-(diethylamino)-o-tolyl][4-[ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt

InChI=1S/C42H47N3O6S2.Na/c1-6-43(7-2)38-24-25-41(31(5)26-38)42(34-16-20-36(21-17-34)44(8-3)29-32-12-10-14-39(27-32)52(46,47)48)35-18-22-37(23-19-35)45(9-4)30-33-13-11-15-40(28-33)53(49,50)51;/h10-28H,6-9,29-30H2,1-5H3,(H-,46,47,48,49,50,51);/q;+1/p-1

IXNUVCLIRYUKFB-UHFFFAOYSA-M

CCN(CC)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c(C)c1

G1

training

A-145

disodium 5-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate

InChI=1S/C32H26N8O8S2.2Na/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24;;/h3-18,29-30H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

ZRYQXQUPWQNYSX-UHFFFAOYSA-L

CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1

G1

training

A-146

(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1

KGEKLUUHTZCSIP-JFGNBEQYSA-N

CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C

G1

training

A-148

2-methyl-1-phenylpropan-2-yl butanoate

InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

SHSGYHAHMQLYRB-UHFFFAOYSA-N

CCCC(=O)OC(C)(C)Cc1ccccc1

G1

training

A-150

disodium 4,4'-[(2,4-dihydroxy-1,3-phenylene)didiazene-2,1-diyl]dinaphthalene-1-sulfonate

InChI=1S/C26H18N4O8S2.2Na/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20;;/h1-14,27-28H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b29-21+,30-25+;;

UTIACSXEVKXHPT-XALLQCHJSA-L

O=c1cc/c(=N\Nc2ccc(S(=O)(=O)[O-])c3ccccc23)c(=O)/c1=N/Nc1ccc(S(=O)(=O)[O-])c2ccccc12

G1

training

A-153

1-[(1-propoxypropan-2-yl)oxy]propan-2-ol

InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3

WEZPLQKRXDBPEP-UHFFFAOYSA-N

CCCOCC(C)OCC(C)O

G1

training

A-158

octadec-9-enoic acid - N-(2-aminoethyl)ethane-1,2-diamine (1:1)

InChI=1S/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2/b10-9-;

PYBPYUAKCDQFCS-KVVVOXFISA-N

CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN

G5

training

A-162

1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]pyridinium acetate

InChI=1S/C21H21ClN5O2.C2H4O2/c1-2-26(15-14-25-12-4-3-5-13-25)18-8-6-17(7-9-18)23-24-21-11-10-19(27(28)29)16-20(21)22;1-2(3)4/h3-13,16H,2,14-15H2,1H3;1H3,(H,3,4)/q+1;/p-1

WQIDMVKHMHGZPN-UHFFFAOYSA-M

CCN(CC[n+]1ccccc1)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1

G1

training

A-167

diphenyl carbonate

InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H

ROORDVPLFPIABK-UHFFFAOYSA-N

O=C(Oc1ccccc1)Oc1ccccc1

G1

training

A-168

vinyl 2-ethylhexanoate

InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3

IGBZOHMCHDADGY-UHFFFAOYSA-N

C=COC(=O)C(CC)CCCC

G1

training

A-169

2-methyl-N-[(2-methylprop-2-enamido)methyl]prop-2-enamide

InChI=1S/C9H14N2O2/c1-6(2)8(12)10-5-11-9(13)7(3)4/h1,3,5H2,2,4H3,(H,10,12)(H,11,13)

TURITJIWSQEMDB-UHFFFAOYSA-N

C=C(C)C(=O)NCNC(=O)C(=C)C

G1

training

A-170

(1Z,5Z)-cycloocta-1,5-diene

InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-

VYXHVRARDIDEHS-QGTKBVGQSA-N

C1=C\CC/C=C\CC/1

G1

training

A-171

(3-isocyanatopropyl)trimethoxysilane

InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3

FMGBDYLOANULLW-UHFFFAOYSA-N

CO[Si](CCCN=C=O)(OC)OC

G1

training

A-172

(3-chloropropyl)triethoxysilane

InChI=1S/C9H21ClO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-9H2,1-3H3

KSCAZPYHLGGNPZ-UHFFFAOYSA-N

CCO[Si](CCCCl)(OCC)OCC

G1