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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C16H15FN4O3/c17-11-7-15-16(18-8-11)20-6-5-19(9-14(20)10-24-15)12-1-3-13(4-2-12)21(22)23/h1-4,7-8,14H,5-6,9-10H2
AJKMBJDSCFGMIB-UHFFFAOYSA-N
FC1=CN=C2N3CCN(CC3COC2=C1)C1=CC=C(C=C1)[N](=O)=O
C16H15FN4O3
null
null
5-fluoro-12-(4-nitrophenyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.0²,⁷]tetradeca-2,4,6-triene
null
null
null
InChI=1S/C21H9ClF8N2O2S/c22-14-6-9(11-2-1-10(23)7-13(11)21(28,29)30)5-12(16(14)24)15-17(33)31-3-4-35-19(31)32(18(15)34)8-20(25,26)27/h1-7H,8H2
AJKNBWWWACRVTA-UHFFFAOYSA-N
FC1=CC(=C(C=C1)C1=CC(Cl)=C(F)C(=C1)[C-]1C(=O)N2C=CSC2=[N+](CC(F)(F)F)C1=O)C(F)(F)F
C21H9ClF8N2O2S
null
null
6-[5-chloro-4,4'-difluoro-2'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-5,7-dioxo-8-(2,2,2-trifluoroethyl)-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C25H21ClFN3O5S/c1-3-33-23(31)20(34-24-29-21(26)19(27)22(30-24)32-2)25(16-10-6-4-7-11-16,17-12-8-5-9-13-17)35-18-14-36-15-28-18/h4-15,20H,3H2,1-2H3
AJKNMSILDGNKSL-UHFFFAOYSA-N
CCOC(=O)C(OC1=NC(Cl)=C(F)C(OC)=N1)C(OC1=CSC=N1)(C1=CC=CC=C1)C1=CC=CC=C1
C25H21ClFN3O5S
null
null
ethyl 2-[(4-chloro-5-fluoro-6-methoxypyrimidin-2-yl)oxy]-3,3-diphenyl-3-(1,3-thiazol-4-yloxy)propanoate
null
null
null
InChI=1S/C54H31N3S/c1-2-12-32(13-3-1)37-30-44-42-22-10-17-35-16-9-21-40(48(35)42)41-23-11-24-45-49(41)50(44)46(31-37)57(45)54-55-51(53-52(56-54)43-19-6-7-25-47(43)58-53)36-28-26-34(27-29-36)39-20-8-15-33-14-4-5-18-38(33)39/h1-31H
AJKOUIFWWCJDBF-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=C(C=C1)C1=CC=CC2=C1C=CC=C2)N1C2=C3C4=C1C=C(C=C4C1=CC=CC4=C1C(=CC=C4)C3=CC=C2)C1=CC=CC=C1
C54H31N3S
null
null
23-{6-[4-(naphthalen-1-yl)phenyl]-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-4-phenyl-23-azahexacyclo[12.7.1.1⁶,⁹.0²,⁷.0⁸,¹³.0¹⁸,²²]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
null
null
null
InChI=1S/C18H17N5O4/c1-21-17(13-4-8-15(9-5-13)23(26)27)11-20-18(21)16(19)10-12-2-6-14(7-3-12)22(24)25/h2-9,11,16H,10,19H2,1H3/t16-/m0/s1
AJKQLBXWZDRDSI-INIZCTEOSA-N
CN1C(=NC=C1C1=CC=C(C=C1)[N](=O)=O)[C@@H](N)CC1=CC=C(C=C1)[N](=O)=O
C18H17N5O4
CN1C(=NC=C1C1=CC=C(C=C1)N(=O)=O)C(N)CC1=CC=C(C=C1)N(=O)=O
null
(1S)-1-[1-methyl-5-(4-nitrophenyl)-1H-imidazol-2-yl]-2-(4-nitrophenyl)ethan-1-amine
null
null
null
InChI=1S/C25H22O2S2/c1-24-14-21(20(19-9-12-29-16-19)13-17-8-11-28-15-17)23(18-5-3-2-4-6-18)25(24,27)10-7-22(24)26/h2-6,8-9,11-13,15-16,27H,7,10,14H2,1H3/b20-13+/t24-,25+/m0/s1
AJKXWLOYBXWQEF-OCOMLLHLSA-N
C[C@@]12CC(\C(=C\C3=CSC=C3)C3=CSC=C3)=C(C3=CC=CC=C3)[C@]1(O)CCC2=O
C25H22O2S2
null
null
(3aR,6aR)-5-[(Z)-1,2-bis(thiophen-3-yl)ethenyl]-3a-hydroxy-6a-methyl-4-phenyl-1,2,3,3a,6,6a-hexahydropentalen-1-one
null
null
null
InChI=1S/C56H41N/c1-55(2)48-31-17-15-30-47(48)54-46-29-13-12-28-45(46)53(37-51(54)55)57(52-33-19-16-26-42(52)38-20-6-3-7-21-38)41-34-35-44-43-27-14-18-32-49(43)56(50(44)36-41,39-22-8-4-9-23-39)40-24-10-5-11-25-40/h3-37H,1-2H3
AJKXZGFOACMCCY-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C1C=C(N(C1=CC=C3C4=CC=CC=C4C(C3=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=CC=CC=C21
C56H41N
null
null
N-{[1,1'-biphenyl]-2-yl}-N-{7,7-dimethyl-7H-benzo[c]fluoren-5-yl}-9,9-diphenyl-9H-fluoren-2-amine
null
null
null
InChI=1S/C20H23ClN4O/c1-3-10-26-20-19(7-6-17(12-21)23-20)25-9-8-18(24-25)15-5-4-14(2)16(11-15)13-22/h4-9,11H,3,10,12-13,22H2,1-2H3
AJLAWRFNYVURFB-UHFFFAOYSA-N
CCCOC1=C(C=CC(CCl)=N1)N1C=CC(=N1)C1=CC(CN)=C(C)C=C1
C20H23ClN4O
null
null
1-(5-{1-[6-(chloromethyl)-2-propoxypyridin-3-yl]-1H-pyrazol-3-yl}-2-methylphenyl)methanamine
null
null
null
InChI=1S/C16H17FN6/c1-23-11-21-22-15(23)6-3-7-18-14-5-2-4-12(8-14)16-19-9-13(17)10-20-16/h2,4-5,8-11,18H,3,6-7H2,1H3
AJLIPSXULLOULX-UHFFFAOYSA-N
CN1C=NN=C1CCCNC1=CC=CC(=C1)C1=NC=C(F)C=N1
C16H17FN6
null
null
3-(5-fluoropyrimidin-2-yl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propyl]aniline
null
null
null
InChI=1S/C10H15O2P/c1-12-10-6-4-9(5-7-10)8-13(2,3)11/h4-7H,8H2,1-3H3
AJLLSZHHROYGIZ-UHFFFAOYSA-N
COC1=CC=C(C[P](C)(C)=O)C=C1
C10H15O2P
COC1=CC=C(CP(C)(C)=O)C=C1
null
1-[(dimethylphosphoryl)methyl]-4-methoxybenzene
null
null
null
InChI=1S/C19H38O4Si/c1-15-17(9-10-19(15)21-12-13-22-19)16(14-20)8-7-11-23-24(5,6)18(2,3)4/h15-17,20H,7-14H2,1-6H3/t15-,16-,17+/m0/s1
AJLLVXXGTKYNOV-YESZJQIVSA-N
[H][C@]1(CCC2(OCCO2)[C@H]1C)[C@H](CO)CCCO[Si](C)(C)C(C)(C)C
C19H38O4Si
null
null
(2R)-5-[(tert-butyldimethylsilyl)oxy]-2-[(6S,7S)-6-methyl-1,4-dioxaspiro[4.4]nonan-7-yl]pentan-1-ol
null
null
null
InChI=1S/C17H15ClO2/c1-11-6-7-15-12(8-11)10-17(2,20-16(15)19)13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3
AJLRCLPLXPVABD-UHFFFAOYSA-N
CC1=CC=C2C(=O)OC(C)(CC2=C1)C1=CC(Cl)=CC=C1
C17H15ClO2
CC1=CC=C2C(=O)OC(C)(CC2=C1)C1=CC(Cl)=CC=C1
null
3-(3-chlorophenyl)-3,6-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C18H20O2/c1-9-5-7-13-15(11(9)3)16-12(4)10(2)6-8-14(16)18(20)17(13)19/h5-8,17-20H,1-4H3/t17-,18-/m0/s1
AJLRZSCLTHZYLY-YTXKPMTASA-N
CC1=CC=C2[C@H](O)[C@@H](O)C3=CC=C(C)C(C)=C3C2=C1C
C18H20O2
null
null
(9S,10S)-3,4,5,6-tetramethyl-9,10-dihydrophenanthrene-9,10-diol
null
null
null
InChI=1S/C16H11F3N6O3S/c1-4-9-5-6-20-11(13-23-14(16(17,18)19)24-25(13)2)12(9)28-15-21-7-10(8-22-15)29(3,26)27/h1,5-8H,2-3H3
AJLUWBINNCYULR-UHFFFAOYSA-N
CN1N=C(N=C1C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C(=CC=N1)C#C)C(F)(F)F
C16H11F3N6O3S
null
null
2-({4-ethynyl-2-[1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pyridin-3-yl}oxy)-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C18H22F3N3O6/c1-27-8-9-28-10-11-29-15-13(30-18(19,20)21)5-6-14(22-15)24-16(25)12-4-2-3-7-23(12)17(24)26/h5-6,12H,2-4,7-11H2,1H3
AJMABFFLMVVLMZ-UHFFFAOYSA-N
COCCOCCOC1=NC(=CC=C1OC(F)(F)F)N1C(=O)C2CCCCN2C1=O
C18H22F3N3O6
null
null
2-{6-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethoxy)pyridin-2-yl}-octahydroimidazo[1,5-a]pyridine-1,3-dione
null
null
null
InChI=1S/C20H22ClF4N3O4S/c1-4-32-9-11(2)8-26-17(29)10-33-15-6-14(13(22)5-12(15)21)28-18(30)7-16(20(23,24)25)27(3)19(28)31/h5-7,11H,4,8-10H2,1-3H3,(H,26,29)
AJMAWMAKUVDBQI-UHFFFAOYSA-N
CCOCC(C)CNC(=O)CSC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F
C20H22ClF4N3O4S
null
null
2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-N-(3-ethoxy-2-methylpropyl)acetamide
null
null
null
InChI=1S/C62H62N10O2.2Co.H2O/c1-13-37-29(5)45-23-57-42-18-62(74)64-28-44-36(12)52-22-56-39(15-3)31(7)47(67-56)25-59-43(35(11)51(71-59)21-55-40(16-4)32(8)48(68-55)26-60(44)72-52)27-63-61(73)17-41-33(9)49(19-53(37)65-45)69-58(41)24-46-30(6)38(14-2)54(66-46)20-50(70-57)34(42)10;;;/h19-26H,13-18,27-28H2,1-12H3,(H,63,73)(H,...
AJMBXWHLCITOEM-UHFFFAOYSA-N
CCC1=C(C)C2=CC3=[N]4C5=CC6=C(CC)C(C)=C7C=C8C(CC(=O)NCC9=C(C)C%10=[N]%11C9=CC9=C(C)C(CC)=C%12C=C%13C(C)=C(CNC(=O)CC3=C5C)C3=[N]%13[Co+5]%11([OH2])([N-]5C(=C3)C(C)=C(CC)C5=C%10)[N-]9%12)=C(C)C3=[N]8[Co]4([N-]2C1=C3)[N-]67
C62H64Co2N10O3
null
null
null
null
null
null
InChI=1S/C14H13NO4S2/c1-9-12(13(17)19-8-11(16)18-2)21-14(20)15(9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
AJMFIQXEYRFLOZ-UHFFFAOYSA-N
CC1=C(SC(=S)N1C2=CC=CC=C2)C(=O)OCC(=O)OC
C14H13NO4S2
CC1=C(SC(=S)N1C2=CC=CC=C2)C(=O)OCC(=O)OC
(2-methoxy-2-oxoethyl) 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
methyl 2-(4-methyl-3-phenyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carbonyloxy)acetate
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002007","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C38H51N7/c1-2-3-22-43-36(25-32-18-11-6-12-19-32)29-45(38(43)40)35(24-31-16-9-5-10-17-31)27-42-21-13-20-33(42)28-44-34(26-41-37(44)39)23-30-14-7-4-8-15-30/h4-12,14-19,33-36,40H,2-3,13,20-29H2,1H3,(H2,39,41)/t33-,34-,35-,36-/m0/s1
AJMIVNIKOCSPIE-ZYADHFCISA-N
CCCCN1[C@@H](CC2=CC=CC=C2)CN([C@H](CN2CCC[C@H]2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)CC2=CC=CC=C2)C1=N
C38H51N7
null
null
(5S)-5-benzyl-1-{[(2S)-1-[(2S)-2-[(4S)-4-benzyl-3-butyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl}-4,5-dihydro-1H-imidazol-2-amine
null
null
null
InChI=1S/C15H15Cl2F3N4O2S/c1-7-21-11(15(18,19)20)10(27-7)13(25)24(8-3-4-8)5-6-26-14-9(16)12(17)22-23(14)2/h8H,3-6H2,1-2H3
AJMKAVXWAQSMIP-UHFFFAOYSA-N
CN1N=C(Cl)C(Cl)=C1OCCN(C1CC1)C(=O)C1=C(N=C(C)S1)C(F)(F)F
C15H15Cl2F3N4O2S
null
null
N-cyclopropyl-N-{2-[(3,4-dichloro-1-methyl-1H-pyrazol-5-yl)oxy]ethyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C20H17F4IN2O3S/c1-8(28)30-15-14(18(29)27(4)26-17(15)25)13-10-5-9(21)6-12(22)11(10)7-20(2,3)16(13)31-19(23)24/h5-6,19H,7H2,1-4H3
AJMOGURAQKHCJN-UHFFFAOYSA-N
CN1N=C(I)C(OC(C)=O)=C(C1=O)C1=C(SC(F)F)C(C)(C)CC2=C(F)C=C(F)C=C12
C20H17F4IN2O3S
CN1N=C(I)C(OC(C)=O)=C(C1=O)C1=C(SC(F)F)C(C)(C)CC2=C(F)C=C(F)C=C12
null
5-{2-[(difluoromethyl)sulfanyl]-5,7-difluoro-3,3-dimethyl-3,4-dihydronaphthalen-1-yl}-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C38H27N3/c1-2-41-37-18-4-3-17-36(37)40-38(41)31-12-6-10-29(24-31)28-9-5-11-30(23-28)33-14-8-15-34-32(13-7-16-35(33)34)27-21-19-26(25-39)20-22-27/h3-24H,2H2,1H3
AJMQAKMWHKTRMN-UHFFFAOYSA-N
CCN1C2=CC=CC=C2N=C1C1=CC(=CC=C1)C1=CC(=CC=C1)C1=CC=CC2=C1C=CC=C2C1=CC=C(C=C1)C#N
C38H27N3
null
null
4-{5-[3'-(1-ethyl-1H-1,3-benzodiazol-2-yl)-[1,1'-biphenyl]-3-yl]naphthalen-1-yl}benzonitrile
null
null
null
InChI=1S/C17H19N5O4S/c1-10-6-4-5-7-11(10)12(26-3)8-22-16-14(19-20-27-16)15(24)21(17(22)25)9-13(23)18-2/h4-7,12H,8-9H2,1-3H3,(H,18,23)
AJMSKVWZLJDCRN-UHFFFAOYSA-N
CNC(=O)CN1C(=O)N(CC(OC)C2=C(C)C=CC=C2)C2=C(N=NS2)C1=O
C17H19N5O4S
null
null
2-{4-[2-methoxy-2-(2-methylphenyl)ethyl]-5,7-dioxo-4H,5H,6H,7H-[1,2,3]thiadiazolo[5,4-d]pyrimidin-6-yl}-N-methylacetamide
null
null
null
InChI=1S/C27H22F2N4O4/c28-27(29)37-21-9-7-16(10-22(21)36-13-14-4-5-14)25-32-19-3-1-2-18(24(19)33-25)26(35)30-17-8-6-15-11-23(34)31-20(15)12-17/h1-3,6-10,12,14,27H,4-5,11,13H2,(H,30,35)(H,31,34)(H,32,33)
AJMTVDDETCVTQH-UHFFFAOYSA-N
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C1=NC2=CC=CC(C(=O)NC3=CC=C4CC(=O)NC4=C3)=C2N1
C27H22F2N4O4
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C1=NC2=CC=CC(C(=O)NC3=CC=C4CC(=O)NC4=C3)=C2N1
null
2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(2-oxo-2,3-dihydro-1H-indol-6-yl)-1H-1,3-benzodiazole-7-carboxamide
null
null
null
InChI=1S/C20H9Cl3F5N3O3.C12H17NO2/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28;1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h1-7H,(H2,30,31,32,33);5-9H,4H2,1-3H3,(H,13,14)
AJMXIPTXOWCQAH-UHFFFAOYSA-N
CCC(C)C1=C(OC(=O)NC)C=CC=C1.FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(Cl)=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C(Cl)=C1
C32H26Cl3F5N4O5
null
null
1-(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-3-(2,6-difluorobenzoyl)urea; 2-(butan-2-yl)phenyl N-methylcarbamate
null
null
null
InChI=1S/F2P4S3/c1-3-5-8-4(2)6(7-3)9-5/t3-,4-,5+,6+/m0/s1
AJNBRYYVCFJUCL-UNTFVMJOSA-N
F[P@@]1S[P@@]2S[P@]1S[P@]2F
F2P4S3
FP1SP2SP1SP2F
null
(1R,3S,4R,6S)-difluoro-2,5,7-trithia-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane
null
null
null
InChI=1S/C13H8BrN/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15-12/h1-8H
AJNDBMYJJDYTLZ-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC3=C2N=C(C=C3)Br
C13H8BrN
C1=CC=C2C(=C1)C=CC3=C2N=C(C=C3)Br
2-bromobenzo[h]quinoline
2-bromobenzo[h]quinoline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0004532","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Haloquinoline","Naphthalene","2-halopyridine","Benzenoid","Pyridine","Aryl halide","Aryl bromide...
{"jp":2,"wo":1,"cn":2,"ep":1,"us":6}
null
InChI=1S/C11H9BrO4/c1-5(12)2-6-3-8(13)9-7(10(6)14)4-16-11(9)15/h3,13-14H,1-2,4H2
AJNDZGPYPWWOTC-UHFFFAOYSA-N
C=C(CC1=CC(=C2C(=C1O)COC2=O)O)Br
C11H9BrO4
C=C(CC1=CC(=C2C(=C1O)COC2=O)O)Br
5-(2-bromoprop-2-enyl)-4,7-dihydroxy-3H-2-benzofuran-1-one
5-(2-bromoprop-2-en-1-yl)-4,7-dihydroxy-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C12H21NO2/c1-6-10-8-7-9(2)13(10)11(14)15-12(3,4)5/h6,9-10H,1,7-8H2,2-5H3/t9-,10+/m1/s1
AJNIZGKTXRQSFQ-ZJUUUORDSA-N
C[C@@H]1CC[C@H](C=C)N1C(=O)OC(C)(C)C
C12H21NO2
null
null
tert-butyl (2R,5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
null
null
null
InChI=1S/C16H12BrIN2O4S/c1-7(21)24-13-12(15(22)20(2)19-14(13)18)11-9-6-8(17)4-5-10(9)25-16(11)23-3/h4-6H,1-3H3
AJNKTONKPHNWPK-UHFFFAOYSA-N
COC1=C(C2=CC(Br)=CC=C2S1)C1=C(OC(C)=O)C(I)=NN(C)C1=O
C16H12BrIN2O4S
null
null
5-(5-bromo-2-methoxy-1-benzothiophen-3-yl)-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C17H21F3N2O3/c1-2-3-8-21-15(23)14-13(7-9-22-16(14)24)11-5-4-6-12(10-11)25-17(18,19)20/h4-6,10,13-14H,2-3,7-9H2,1H3,(H,21,23)(H,22,24)
AJNOQHFMNKYUGG-UHFFFAOYSA-N
CCCCNC(=O)C1C(CCNC1=O)C1=CC(OC(F)(F)F)=CC=C1
C17H21F3N2O3
null
null
N-butyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
null
null
null
InChI=1S/C29H29FN2O4S2/c1-29(2,3)36-28(35)32-24(27(33)34)17-37-16-18-10-12-20(13-11-18)21-7-4-6-19(14-21)15-25-31-23-9-5-8-22(30)26(23)38-25/h4-14,24H,15-17H2,1-3H3,(H,32,35)(H,33,34)
AJNOXTBPSISHHY-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(CSCC1=CC=C(C=C1)C2=CC=CC(=C2)CC3=NC4=C(S3)C(=CC=C4)F)C(=O)O
C29H29FN2O4S2
CC(C)(C)OC(=O)NC(CSCC1=CC=C(C=C1)C2=CC=CC(=C2)CC3=NC4=C(S3)C(=CC=C4)F)C(=O)O
3-[[4-[3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
2-{[(tert-butoxy)carbonyl]amino}-3-[({3'-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-[1,1'-biphenyl]-4-yl}methyl)sulfanyl]propanoic acid
null
{"wo":2}
null
InChI=1S/C20H12N2O5/c1-11(23)12-5-6-13(14(8-12)19(24)25)9-17-18(15(10-21)20(26)27-17)16-4-2-3-7-22-16/h2-9H,1H3,(H,24,25)
AJNUAVSFCANQHI-UHFFFAOYSA-N
CC(=O)C1=CC(C(O)=O)=C(C=C2OC(=O)C(C#N)=C2C2=CC=CC=N2)C=C1
C20H12N2O5
null
null
5-acetyl-2-{[4-cyano-5-oxo-3-(pyridin-2-yl)-2,5-dihydrofuran-2-ylidene]methyl}benzoic acid
null
null
null
InChI=1S/C27H28Cl2N8O2/c1-15-10-17(28)11-19(25(38)33-27(2,3)4)23(15)32-26(39)22-12-18(14-36-31-13-21(35-36)16-7-8-16)34-37(22)24-20(29)6-5-9-30-24/h5-6,9-13,16H,7-8,14H2,1-4H3,(H,32,39)(H,33,38)
AJNUJXICWSSWIZ-UHFFFAOYSA-N
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=CC(=N4)C5CC5)C(=O)NC(C)(C)C)Cl
C27H28Cl2N8O2
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=CC(=N4)C5CC5)C(=O)NC(C)(C)C)Cl
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-2-yl)methyl]pyrazole-5-carboxamide
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloropyridin-2-yl)-3-[(4-cyclopropyl-2H-1,2,3-triazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
null
{"us":2}
null
InChI=1S/C17H25BN2O2/c1-16(2)17(3,4)22-18(21-16)13-7-8-15-14(10-13)12(11-20-15)6-5-9-19/h7-8,10-11,20H,5-6,9,19H2,1-4H3
AJNWCIFJUXQLAV-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC=C2NC=C(CCCN)C2=C1
C17H25BN2O2
null
null
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propan-1-amine
null
null
null
InChI=1S/C15H21BFIO2/c1-14(2)15(3,4)20-16(19-14)13(18)9-8-11-6-5-7-12(17)10-11/h5-7,10,13H,8-9H2,1-4H3
AJNWCRDRVPWZOH-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C(I)CCC1=CC(F)=CC=C1
C15H21BFIO2
CC1(C)OB(OC1(C)C)C(I)CCC1=CC(F)=CC=C1
null
2-[3-(3-fluorophenyl)-1-iodopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C12H18O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h7H,1-6,8-9H2,(H,14,15)
AJNWLVJZUINDBD-UHFFFAOYSA-N
C1CC=C(C(=O)C1)CCCCCC(=O)O
C12H18O3
C1CC=C(C(=O)C1)CCCCCC(=O)O
6-(6-oxocyclohexen-1-yl)hexanoic acid
6-(6-oxocyclohex-1-en-1-yl)hexanoic acid
{"alternativeParents":["CHEMONTID:0004325","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003086","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0000262","substituents":["Me...
null
null
InChI=1S/C21H19F3IN5O2S/c1-12-9-18(15(21(22,23)24)10-13(12)19-28(2)7-8-33-19)32-11-14-16(25)5-4-6-17(14)30-20(31)29(3)26-27-30/h4-10,19H,11H2,1-3H3
AJNXNJSUYKJRLM-UHFFFAOYSA-N
CN1C=CSC1C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C21H19F3IN5O2S
null
null
1-(3-iodo-2-{[5-methyl-4-(3-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H13ClF3N3O2/c1-2-13-15-14(6-9(7-22-15)17(20,21)16(25)26)24(23-13)8-10-11(18)4-3-5-12(10)19/h3-7H,2,8H2,1H3,(H,25,26)
AJNZYUSXROJAIK-UHFFFAOYSA-N
CCC1=NN(C2=C1N=CC(=C2)C(C(=O)O)(F)F)CC3=C(C=CC=C3Cl)F
C17H13ClF3N3O2
CCC1=NN(C2=C1N=CC(=C2)C(C(=O)O)(F)F)CC3=C(C=CC=C3Cl)F
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrazolo[4,3-b]pyridin-6-yl]-2,2-difluoroacetic acid
2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-pyrazolo[4,3-b]pyridin-6-yl}-2,2-difluoroacetic acid
null
{"ep":1,"us":2}
null
InChI=1S/C32H34N4O4/c1-20-26-11-12-28-31(20)33-34-36(28)14-5-3-4-6-22-8-10-24(17-29(22)40-2)32(39)35-15-13-21-7-9-23(16-25(21)19-35)27(26)18-30(37)38/h7-12,16-17,27H,3-6,13-15,18-19H2,1-2H3,(H,37,38)
AJOBSKILWBNJSM-UHFFFAOYSA-N
CC1=C2C=CC3=C1N=NN3CCCCCC4=C(C=C(C=C4)C(=O)N5CCC6=C(C5)C=C(C2CC(=O)O)C=C6)OC
C32H34N4O4
CC1=C2C=CC3=C1N=NN3CCCCCC4=C(C=C(C=C4)C(=O)N5CCC6=C(C5)C=C(C2CC(=O)O)C=C6)OC
2-(17-methoxy-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
2-{31-methoxy-32-methyl-20-oxo-8,9,10,21-tetraazahexacyclo[19.5.3.2¹⁶,¹⁹.1³,⁷.0⁶,¹⁰.0²⁴,²⁸]dotriaconta-1(26),3,5,7(32),8,16,18,24,27,30-decaen-2-yl}acetic acid
null
null
null
InChI=1S/C49H29N3O2/c1-3-13-30(14-4-1)31-23-25-33(26-24-31)48-50-47(32-15-5-2-6-16-32)51-49(52-48)45-37-18-7-8-19-38(37)46-44(39-20-10-12-22-41(39)54-46)43(45)34-27-28-36-35-17-9-11-21-40(35)53-42(36)29-34/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
AJOLTYXITMNLAT-UPNHRCBVSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=NC(=NC(=N1)C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C2OC3=C([2H])C([2H])=C([2H])C([2H])=C3C2=C1C1=C([2H])C([2H])=C2C(OC3=C([2H])C([2H])=C([2H])C([2H])=C23)=C1[2H])C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H]
C49H29N3O2
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=NC(=NC(=N1)C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C2OC3=C([2H])C([2H])=C([2H])C([2H])=C3C2=C1C1=C([2H])C([2H])=C2C(OC3=C([2H])C([2H])=C([2H])C([2H])=C23)=C1[2H])C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H]
null
2-[(2,2',3,3',4',5,5',6,6'-²H₉)-[1,1'-biphenyl]-4-yl]-4-{9-[(3,4,6,10,11,12,13-²H₇)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl](3,4,5,6,12,13,14,15-²H₈)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-8-yl}-6-[(2,3,4,5,6-²H₅)phenyl]-1,3,5-triazine
null
null
null
InChI=1S/C18H26N2O5/c1-5-6-11(2)19-16(21)14-15-13(24-18(3,4)25-15)9-20(14)17(22)12-7-8-23-10-12/h7-8,10-11,13-15H,5-6,9H2,1-4H3,(H,19,21)/t11?,13-,14-,15-/m0/s1
AJONAIUSVIGKSJ-LUYAHINLSA-N
[H][C@]12CN([C@H](C(=O)NC(C)CCC)[C@@]1([H])OC(C)(C)O2)C(=O)C1=COC=C1
C18H26N2O5
[H]C12CN(C(C(=O)NC(C)CCC)C1([H])OC(C)(C)O2)C(=O)C1=COC=C1
(3aR,4S,6aS)-5-(furan-3-carbonyl)-2,2-dimethyl-N-pentan-2-yl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
(3aR,4S,6aS)-5-(furan-3-carbonyl)-2,2-dimethyl-N-(pentan-2-yl)-hexahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
{"alternativeParents":["CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0004759","CHEMONTID:0004472","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001316","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C15H13F3N4O6/c1-22-13(24)9(10(12(21-22)26-2)28-14(25)27-3)11(23)20-8-6-7(4-5-19-8)15(16,17)18/h4-6H,1-3H3,(H,19,20,23)
AJONNOSIPCHEFZ-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)NC2=CC(=CC=N2)C(F)(F)F)C(=O)N(C)N=C1OC
C15H13F3N4O6
null
null
3-methoxy-1-methyl-6-oxo-5-{[4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C10H21NO4/c1-2-3-4-11-5-7-9(13)10(14)8(6-12)15-7/h7-14H,2-6H2,1H3/t7-,8-,9-,10-/m1/s1
AJONULVUYTZVDH-ZYUZMQFOSA-N
CCCCNC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
C10H21NO4
null
null
(2R,3S,4S,5R)-2-[(butylamino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
null
null
null
InChI=1S/C23H22ClFN2O2/c1-2-3-7-22(28)29-13-12-18(23-20(24)5-4-6-21(23)25)19(15-27)17-10-8-16(14-26)9-11-17/h4-6,8-11,18-19H,2-3,7,12-13H2,1H3/t18-,19+/m1/s1
AJOOIDPRVVEWPT-MOPGFXCFSA-N
CCCCC(=O)OCC[C@H]([C@@H](C#N)C1=CC=C(C=C1)C#N)C1=C(Cl)C=CC=C1F
C23H22ClFN2O2
null
null
(3R,4R)-3-(2-chloro-6-fluorophenyl)-4-cyano-4-(4-cyanophenyl)butyl pentanoate
null
null
null
InChI=1S/C22H19F3N8O2/c1-11-5-6-14(26-8-11)21(2)15-17(32-20(21)35)30-16(31-19(15)34)13-9-33-18(27-10-28-33)12(29-13)4-3-7-22(23,24)25/h5-6,8-10H,3-4,7H2,1-2H3,(H2,30,31,32,34,35)
AJOUZKWYHOFUBD-UHFFFAOYSA-N
CC1=CN=C(C=C1)C2(C3=C(NC2=O)N=C(NC3=O)C4=CN5C(=NC=N5)C(=N4)CCCC(F)(F)F)C
C22H19F3N8O2
CC1=CN=C(C=C1)C2(C3=C(NC2=O)N=C(NC3=O)C4=CN5C(=NC=N5)C(=N4)CCCC(F)(F)F)C
5-methyl-5-(5-methylpyridin-2-yl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
5-methyl-5-(5-methylpyridin-2-yl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-1H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidine-4,6-dione
null
{"wo":1,"us":1}
null
InChI=1S/C25H18BrNO2S/c26-24-16-18-25(19-17-24)30(28,29)27(21-9-15-23-12-5-2-6-13-23)20-8-7-14-22-10-3-1-4-11-22/h1-7,10-14,16-19H,21H2/b14-7+
AJOVSRSITCVGJC-VGOFMYFVSA-N
BrC1=CC=C(C=C1)[S](=O)(=O)N(CC#CC1=CC=CC=C1)C#C\C=C\C1=CC=CC=C1
C25H18BrNO2S
null
null
4-bromo-N-[(3E)-4-phenylbut-3-en-1-yn-1-yl]-N-(3-phenylprop-2-yn-1-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C36H34N4O6S/c1-24-33(34(43)40(37(24)2)25-14-6-5-7-15-25)39-31(41)23-47-36(39)27-17-9-10-18-28(27)38(35(36)44)20-12-3-4-13-21-45-30-22-32(42)46-29-19-11-8-16-26(29)30/h5-11,14-19,22H,3-4,12-13,20-21,23H2,1-2H3
AJPFFCOEGIJEQP-UHFFFAOYSA-N
CN1N(C(=O)C(N2C(=O)CSC22C(=O)N(CCCCCCOC3=CC(=O)OC4=CC=CC=C34)C3=CC=CC=C23)=C1C)C1=CC=CC=C1
C36H34N4O6S
null
null
3'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-{6-[(2-oxo-2H-chromen-4-yl)oxy]hexyl}-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
null
null
null
InChI=1S/C30H36FN7O2/c1-21(39)15-38-12-10-24(17-37-11-2-3-23(16-37)13-22-4-6-25(31)7-5-22)28(18-38)36-30(33-19-32)35-26-8-9-29-27(14-26)34-20-40-29/h4-9,14,20,23-24,28H,2-3,10-13,15-18H2,1H3,(H2,33,35,36)
AJPHMQBWJSWSDJ-UHFFFAOYSA-N
CC(=O)CN1CCC(CN2CCCC(CC3=CC=C(F)C=C3)C2)C(C1)N=C(NC#N)NC1=CC=C2OC=NC2=C1
C30H36FN7O2
null
null
N'-(1,3-benzoxazol-5-yl)-N-cyano-N''-[4-({3-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-(2-oxopropyl)piperidin-3-yl]guanidine
null
null
null
InChI=1S/C30H32Cl2N2O2S.ClH/c31-24-9-5-22(6-10-24)30(23-7-11-25(32)12-8-23)36-20-19-34-17-15-33(16-18-34)14-13-28(35)27-21-37-29-4-2-1-3-26(27)29;/h1-12,21,28,30,35H,13-20H2;1H
AJPIBWCHGKWZHW-UHFFFAOYSA-N
Cl.OC(CCN1CCN(CCOC(C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1)C1=CSC2=CC=CC=C12
C30H33Cl3N2O2S
null
null
1-(1-benzothiophen-3-yl)-3-(4-{2-[bis(4-chlorophenyl)methoxy]ethyl}piperazin-1-yl)propan-1-ol hydrochloride
null
null
null
InChI=1S/C21H24ClFN2O6/c1-20(19(27)30-8-7-22)6-4-5-17(20)24-18(26)21(29-3)12-16(25-31-21)13-9-14(23)11-15(10-13)28-2/h4-5,9-11,17H,6-8,12H2,1-3H3,(H,24,26)
AJPJXDQUIRABGV-UHFFFAOYSA-N
COC1=CC(F)=CC(=C1)C1=NOC(C1)(OC)C(=O)NC1C=CCC1(C)C(=O)OCCCl
C21H24ClFN2O6
null
null
2-chloroethyl 2-[3-(3-fluoro-5-methoxyphenyl)-5-methoxy-4,5-dihydro-1,2-oxazole-5-amido]-1-methylcyclopent-3-ene-1-carboxylate
null
null
null
InChI=1S/C19H23F2N5O2/c1-4-16-13(10-22-23-16)7-8-28-15-6-5-12(2)14(9-15)11-26-18(17(20)21)24-25(3)19(26)27/h5-6,9-10,17H,4,7-8,11H2,1-3H3,(H,22,23)
AJPKYVDSSUZRCW-UHFFFAOYSA-N
CCC1=NNC=C1CCOC1=CC=C(C)C(CN2C(=O)N(C)N=C2C(F)F)=C1
C19H23F2N5O2
null
null
3-(difluoromethyl)-4-({5-[2-(3-ethyl-1H-pyrazol-4-yl)ethoxy]-2-methylphenyl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C30H39FN2O2.ClH/c1-2-3-15-30(35)33(25-10-5-4-6-11-25)28-20-22-32(27-13-8-7-12-26(27)28)21-9-14-29(34)23-16-18-24(31)19-17-23;/h4-6,10-11,16-19,26-28H,2-3,7-9,12-15,20-22H2,1H3;1H
AJPLESMWWWGCIK-UHFFFAOYSA-N
Cl.CCCCC(=O)N(C1CCN(CCCC(=O)C2=CC=C(F)C=C2)C2CCCCC12)C1=CC=CC=C1
C30H40ClFN2O2
null
null
N-{1-[4-(4-fluorophenyl)-4-oxobutyl]-decahydroquinolin-4-yl}-N-phenylpentanamide hydrochloride
null
null
null
InChI=1S/C26H31N9O2/c1-16(2)28-15-22(36)33(5)19-13-29-26(30-14-19)34-11-9-20-23(25(34)37)35(31-24(20)32(3)4)18-6-7-21-17(12-18)8-10-27-21/h6-7,9,11-14,16,27-28H,8,10,15H2,1-5H3
AJPRICCISFHIFN-UHFFFAOYSA-N
CC(C)NCC(=O)N(C)C1=CN=C(N=C1)N1C=CC2=C(N(N=C2N(C)C)C2=CC=C3NCCC3=C2)C1=O
C26H31N9O2
null
null
N-{2-[1-(2,3-dihydro-1H-indol-5-yl)-3-(dimethylamino)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyrimidin-5-yl}-N-methyl-2-[(propan-2-yl)amino]acetamide
null
null
null
InChI=1S/C50H28N4O2S/c1-3-12-30(13-4-1)47-52-48(54-49(53-47)38-21-10-19-35-34-17-7-8-23-42(34)57-46(35)38)37-20-11-22-40-44(37)36-26-24-32(28-41(36)55-40)33-18-9-16-29-25-27-39-45(43(29)33)56-50(51-39)31-14-5-2-6-15-31/h1-28H
AJPYPJYPXXMSSL-UHFFFAOYSA-N
O1C2=CC=CC(=C2C2=CC=C(C=C12)C1=C2C3=C(C=CC2=CC=C1)N=C(O3)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=C2SC3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1
C50H28N4O2S
O1C2=CC=CC(=C2C2=CC=C(C=C12)C1=C2C3=C(C=CC2=CC=C1)N=C(O3)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=C2SC3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1
null
2-phenyl-4-(11-{2-phenylnaphtho[2,1-d][1,3]oxazol-9-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl)-6-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,3,5-triazine
null
null
null
InChI=1S/C16H18N2/c1-10-5-6-11(2)16-15(10)13-9-12(18(3)4)7-8-14(13)17-16/h5-9,17H,1-4H3
AJPYSLOBJLRQKR-UHFFFAOYSA-N
CN(C)C1=CC=C2NC3=C(C)C=CC(C)=C3C2=C1
C16H18N2
null
null
N,N,5,8-tetramethyl-9H-carbazol-3-amine
null
null
null
InChI=1S/C23H20N4O.ClH/c1-4-23(28)26-18-13-22-20(11-15(18)3)25-19-10-14(2)17(24)12-21(19)27(22)16-8-6-5-7-9-16;/h4-13H,1H2,2-3H3,(H2,24,26,28);1H
AJPZKIGTACFUKN-UHFFFAOYSA-N
[Cl-].CC1=CC2=NC3=C(C=C(NC(=O)C=C)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N
C23H21ClN4O
null
null
3-amino-2,8-dimethyl-5-phenyl-7-(prop-2-enamido)-5λ⁵-phenazin-5-ylium chloride
null
null
null
InChI=1S/C20H20ClF2N3O2/c1-3-5-12(27)26-11-7-4-6-10(8-11)13-14-16(21)9(2)25-19(14)15(20(24)28)18(23)17(13)22/h10-11,25H,4,6-8H2,1-2H3,(H2,24,28)(H,26,27)/t10-,11-/m0/s1
AJQBPMGLFHUWGA-QWRGUYRKSA-N
CC#CC(=O)N[C@H]1CCC[C@@H](C1)C2=C3C(=C(C(=C2F)F)C(=O)N)NC(=C3Cl)C
C20H20ClF2N3O2
CC#CC(=O)NC1CCCC(C1)C2=C3C(=C(C(=C2F)F)C(=O)N)NC(=C3Cl)C
4-[(1S,3S)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5,6-difluoro-2-methyl-1H-indole-7-carboxamide
4-[(1S,3S)-3-(but-2-ynamido)cyclohexyl]-3-chloro-5,6-difluoro-2-methyl-1H-indole-7-carboxamide
null
null
null
InChI=1S/C19H23N5O5/c1-11-10-29-16(23-11)9-24-15(5-6-22-28-2)21-8-14(19(24)27)18(26)13(7-20)17(25)12-3-4-12/h6,8,11-12,16,23,25H,3-5,9-10H2,1-2H3
AJQDOTYCMYDRAC-UHFFFAOYSA-N
CON=CCC1=NC=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1CC1NC(C)CO1
C19H23N5O5
null
null
3-cyclopropyl-3-hydroxy-2-{2-[2-(methoxyimino)ethyl]-1-[(4-methyl-1,3-oxazolidin-2-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carbonyl}prop-2-enenitrile
null
null
null
InChI=1S/C48H36O8/c1-53-45(49)33-21-13-29(14-22-33)41(30-15-23-34(24-16-30)46(50)54-2)43-37-9-5-7-11-39(37)44(40-12-8-6-10-38(40)43)42(31-17-25-35(26-18-31)47(51)55-3)32-19-27-36(28-20-32)48(52)56-4/h5-28H,1-4H3
AJQFSQRXHUTURK-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)C(=O)OC)=C1C2=CC=CC=C2C(=C(C2=CC=C(C=C2)C(=O)OC)C2=CC=C(C=C2)C(=O)OC)C2=CC=CC=C12
C48H36O8
null
null
methyl 4-[(10-{bis[4-(methoxycarbonyl)phenyl]methylidene}-9,10-dihydroanthracen-9-ylidene)[4-(methoxycarbonyl)phenyl]methyl]benzoate
null
null
null
InChI=1S/5C2H4O2.Ba.2O.V/c5*1-2(3)4;;;;/h5*1H3,(H,3,4);;;;/q;;;;;+2;;;+1/p-3
AJQJHLOCUXOJMR-UHFFFAOYSA-K
CC(=O)[O-][V+](=O)(=O)([O-]C(C)=O)([O-]C(C)=O)([O-]C(C)=O)[O-]C(C)=O.[H+].[H+].[Ba++]
C10H17BaO12V
null
null
barium(2+) dihydrogen (acetyl oxido)(acetyl-λ³-oxidanylidene)bis(acetyloxido)dioxovanadio acetate
null
null
null
InChI=1S/C20H35O6PS/c1-8-11-12-28-14-15-17(19(21)23-7)16(26-18(15)20(4,5)6)13-27(22,24-9-2)25-10-3/h8-14H2,1-7H3
AJQJOTPBRILHAT-UHFFFAOYSA-N
CCCCSCC1=C(OC(C[P](=O)(OCC)OCC)=C1C(=O)OC)C(C)(C)C
C20H35O6PS
null
null
methyl 5-tert-butyl-4-[(butylsulfanyl)methyl]-2-[(diethoxyphosphoryl)methyl]furan-3-carboxylate
null
null
null
InChI=1S/C14H17Cl2N3O/c1-14(2,3)10(9-17)13(20)18-7-4-8-19-11(15)5-6-12(19)16/h4-6,8,10H,7H2,1-3H3,(H,18,20)/b8-4+
AJQMKQNLTCAZGE-XBXARRHUSA-N
CC(C)(C)C(C#N)C(=O)NC\C=C\N1C(Cl)=CC=C1Cl
C14H17Cl2N3O
null
null
2-cyano-N-[(2E)-3-(2,5-dichloro-1H-pyrrol-1-yl)prop-2-en-1-yl]-3,3-dimethylbutanamide
null
null
null
InChI=1S/C18H13Cl2FN6O3S/c1-26-18(28)27(25-24-26)12-4-3-5-13(29-2)10(12)8-30-17-23-15(16(20)31-17)14-11(19)6-9(21)7-22-14/h3-7H,8H2,1-2H3
AJQPLKSFPSQPKZ-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(Cl)S1)C1=C(Cl)C=C(F)C=N1
C18H13Cl2FN6O3S
null
null
1-[2-({[5-chloro-4-(3-chloro-5-fluoropyridin-2-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H26ClNO/c1-2-3-4-5-6-7-17-26-22-15-14-20(18-10-12-19(24)13-11-18)21-9-8-16-25-23(21)22/h8-16H,2-7,17H2,1H3
AJQTYIWJWOTESX-UHFFFAOYSA-N
CCCCCCCCOC1=CC=C(C2=CC=C(Cl)C=C2)C2=C1N=CC=C2
C23H26ClNO
null
null
5-(4-chlorophenyl)-8-(octyloxy)quinoline
null
null
null
InChI=1S/C15H17Cl2F3N4O5S2/c1-8(2)23-13(21-22-14(23)29-7-15(18,19)20)9-5-12(11(17)6-10(9)16)24(30(3,25)26)31(4,27)28/h5-6,8H,7H2,1-4H3
AJQVGLCFILTFCE-UHFFFAOYSA-N
CC(C)N1C(OCC(F)(F)F)=NN=C1C1=CC(N([S](C)(=O)=O)[S](C)(=O)=O)=C(Cl)C=C1Cl
C15H17Cl2F3N4O5S2
null
null
N-{2,4-dichloro-5-[4-(propan-2-yl)-5-(2,2,2-trifluoroethoxy)-4H-1,2,4-triazol-3-yl]phenyl}-N-methanesulfonylmethanesulfonamide
null
null
null
InChI=1S/C16H19FO/c1-13(17)12-18-11-5-6-14-7-9-15(10-8-14)16(2,3)4/h7-10H,1,11-12H2,2-4H3
AJRGPVYUNZBZTE-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C#CCOCC(F)=C
C16H19FO
null
null
1-tert-butyl-4-{3-[(2-fluoroprop-2-en-1-yl)oxy]prop-1-yn-1-yl}benzene
null
null
null
InChI=1S/C23H24ClF2NS2/c1-15-11-16(2)13-18(12-15)29-23(27-22-6-4-3-5-19(22)24)9-10-28-17-7-8-20(25)21(26)14-17/h3-10,14-16,18H,11-13H2,1-2H3/b10-9-,27-23?
AJRKPKIAKZMMBI-YTWSQWBASA-N
CC1CC(C)CC(C1)SC(\C=C/SC1=CC(F)=C(F)C=C1)=NC1=C(Cl)C=CC=C1
C23H24ClF2NS2
null
null
(2Z)-N-(2-chlorophenyl)-3-[(3,4-difluorophenyl)sulfanyl]-1-[(3,5-dimethylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C27H30ClF6NS2/c1-4-5-6-8-18(2)15-19(3)37-25(35-21-10-7-9-20(16-21)26(29,30)31)13-14-36-22-11-12-23(24(28)17-22)27(32,33)34/h7,9-14,16-19H,4-6,8,15H2,1-3H3/b14-13+,35-25?
AJROKFXENTUZBK-OUUSAPBCSA-N
CCCCCC(C)CC(C)SC(\C=C\SC1=CC(Cl)=C(C=C1)C(F)(F)F)=NC1=CC(=CC=C1)C(F)(F)F
C27H30ClF6NS2
null
null
(2E)-3-{[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl}-1-[(4-methylnonan-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C11H6Cl2N6O/c12-7-1-9(20-11-16-3-8(13)4-17-11)10(15-2-7)19-6-14-5-18-19/h1-6H
AJRQGQJYQVUYEB-UHFFFAOYSA-N
ClC1=CN=C(OC2=C(N=CC(Cl)=C2)N2C=NC=N2)N=C1
C11H6Cl2N6O
ClC1=CN=C(OC2=C(N=CC(Cl)=C2)N2C=NC=N2)N=C1
null
5-chloro-2-{[5-chloro-2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C22H28FN5O2/c23-16-2-4-17(5-3-16)28-13-19(25-26-28)15-6-10-27(11-7-15)21(30)18-12-20(29)22(14-24-18)8-1-9-22/h2-5,13,15,18,20,24,29H,1,6-12,14H2/t18-,20+/m0/s1
AJRQVTQBADUSAV-AZUAARDMSA-N
C1CC2(C1)CN[C@@H](C[C@H]2O)C(=O)N3CCC(CC3)C4=CN(N=N4)C5=CC=C(C=C5)F
C22H28FN5O2
C1CC2(C1)CNC(CC2O)C(=O)N3CCC(CC3)C4=CN(N=N4)C5=CC=C(C=C5)F
[4-[1-(4-fluorophenyl)triazol-4-yl]piperidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone
(7S,9R)-7-{4-[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]piperidine-1-carbonyl}-6-azaspiro[3.5]nonan-9-ol
null
null
null
InChI=1S/C33H29NO11/c1-15(35)43-21-8-7-17(11-23(21)39-3)27-28-20-13-24(40-4)25(44-16(2)36)14-22(20)45-33(38)30(28)34-10-9-18-19(29(27)34)12-26(41-5)32(42-6)31(18)37/h7-8,11-14,37H,9-10H2,1-6H3
AJRUMLDNLVVFKR-UHFFFAOYSA-N
CC(=O)OC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)OC(=O)C)OC)O)OC)OC)OC
C33H29NO11
CC(=O)OC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)OC(=O)C)OC)O)OC)OC)OC
[4-(7-acetyloxy-18-hydroxy-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl)-2-methoxyphenyl] acetate
12-[4-(acetyloxy)-3-methoxyphenyl]-18-hydroxy-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5,7,9,12,14,16,18-octaen-7-yl acetate
{"alternativeParents":["CHEMONTID:0000145","CHEMONTID:0002319","CHEMONTID:0003410","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000481","CHEMONTID:0004647","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:000413...
null
null
InChI=1S/C25H28N4O/c1-15-6-5-7-19(26-15)23-18-10-11-25(2,3)14-21(18)28-24(29-23)20-12-17(16-8-9-16)13-22(27-20)30-4/h5-7,12-13,16H,8-11,14H2,1-4H3
AJRZHJRDVOLMCX-UHFFFAOYSA-N
COC1=NC(=CC(=C1)C1CC1)C1=NC(=C2CCC(C)(C)CC2=N1)C1=CC=CC(C)=N1
C25H28N4O
null
null
2-(4-cyclopropyl-6-methoxypyridin-2-yl)-7,7-dimethyl-4-(6-methylpyridin-2-yl)-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C29H25NO2/c1-3-30-27-17-22(29(31)24-12-8-7-9-20(24)2)13-15-25(27)26-16-14-23(18-28(26)30)32-19-21-10-5-4-6-11-21/h4-18H,3,19H2,1-2H3
AJSBRXCPFJBMSE-UHFFFAOYSA-N
CCN1C2=CC(OCC3=CC=CC=C3)=CC=C2C2=CC=C(C=C12)C(=O)C1=C(C)C=CC=C1
C29H25NO2
null
null
2-(benzyloxy)-9-ethyl-7-(2-methylbenzoyl)-9H-carbazole
null
null
null
InChI=1S/C21H23NO3/c1-4-14(2)20(23)22-12-16-10-9-15(11-17(16)13-22)18-7-5-6-8-19(18)21(24)25-3/h5-11,14H,4,12-13H2,1-3H3/t14-/m0/s1
AJSHULIFYWDSIU-AWEZNQCLSA-N
CC[C@H](C)C(=O)N1CC2=C(C1)C=C(C=C2)C3=CC=CC=C3C(=O)OC
C21H23NO3
CCC(C)C(=O)N1CC2=C(C1)C=C(C=C2)C3=CC=CC=C3C(=O)OC
methyl 2-[2-[(2S)-2-methylbutanoyl]-1,3-dihydroisoindol-5-yl]benzoate
methyl 2-{2-[(2S)-2-methylbutanoyl]-2,3-dihydro-1H-isoindol-5-yl}benzoate
null
null
null
InChI=1S/C20H18BrNO2S/c1-5-13-6-10(2)17(11(3)7-13)18-15(23)8-14(19(18)24)12(4)16-9-22-20(21)25-16/h1,6-7,9,12,14,18H,8H2,2-4H3
AJSJNPQLBOOQIR-UHFFFAOYSA-N
CC(C1CC(=O)C(C1=O)C1=C(C)C=C(C=C1C)C#C)C1=CN=C(Br)S1
C20H18BrNO2S
null
null
4-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-2-(4-ethynyl-2,6-dimethylphenyl)cyclopentane-1,3-dione
null
null
null
InChI=1S/C47H34N2O2/c1-47(2,3)31-24-30(29-20-23-45-39(26-29)46(50)37-15-7-11-19-44(37)51-45)25-33(27-31)49-42-18-10-6-14-36(42)38-28-32(21-22-43(38)49)48-40-16-8-4-12-34(40)35-13-5-9-17-41(35)48/h4-28H,1-3H3
AJSKMPKKKKHQET-UHFFFAOYSA-N
CC(C)(C)C1=CC(=CC(=C1)C1=CC=C2OC3=CC=CC=C3C(=O)C2=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)N1C2=CC=CC=C2C2=CC=CC=C12
C47H34N2O2
null
null
2-(3-{9H-[3,9'-bicarbazol]-9-yl}-5-tert-butylphenyl)-9H-xanthen-9-one
null
null
null
InChI=1S/C24H23F3N2O4S/c1-2-34-10-9-29-22(13-5-7-16(8-6-13)24(25,26)27)28-12-17(23(29)33)21(32)18-19(30)14-3-4-15(11-14)20(18)31/h5-8,12,14-15,30H,2-4,9-11H2,1H3
AJSNEQXLTNVTDW-UHFFFAOYSA-N
CCSCCN1C(=O)C(=CN=C1C1=CC=C(C=C1)C(F)(F)F)C(=O)C1=C(O)C2CCC(C2)C1=O
C24H23F3N2O4S
null
null
3-[2-(ethylsulfanyl)ethyl]-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C17H12ClF3N6O2/c1-2-3-9-6-12(28)27(16-23-7-10(18)8-24-16)26-13(9)14(29)11-4-5-22-15(25-11)17(19,20)21/h4-8H,2-3H2,1H3
AJSSGCHPQLFRNH-UHFFFAOYSA-N
CCCC1=CC(=O)N(N=C1C(=O)C1=NC(=NC=C1)C(F)(F)F)C1=NC=C(Cl)C=N1
C17H12ClF3N6O2
null
null
2-(5-chloropyrimidin-2-yl)-5-propyl-6-[2-(trifluoromethyl)pyrimidine-4-carbonyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C33H38N2O4/c1-4-27-17-16-24(3)28(5-2)29(27)30-31(36)33(35(32(30)37)39-23-26-14-10-7-11-15-26)18-20-34(21-19-33)38-22-25-12-8-6-9-13-25/h2,4,6,8-9,12-13,16-17,26,36H,1,7,10-11,14-15,18-23H2,3H3
AJSWRDDPZNZGDE-UHFFFAOYSA-N
CC1=CC=C(C=C)C(C2=C(O)C3(CCN(CC3)OCC3=CC=CC=C3)N(OCC3CCCCC3)C2=O)=C1C#C
C33H38N2O4
null
null
8-(benzyloxy)-1-(cyclohexylmethoxy)-3-(6-ethenyl-2-ethynyl-3-methylphenyl)-4-hydroxy-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C48H65N9O13/c1-27(48(69)70)51-42(63)34(23-30-15-7-4-8-16-30)54-46(67)40(29(3)59)57-45(66)37(26-38(60)61)53-43(64)35(24-31-17-9-5-10-18-31)55-47(68)39(28(2)58)56-44(65)36(25-32-19-11-6-12-20-32)52-41(62)33(50)21-13-14-22-49/h4-12,15-20,27-29,33-37,39-40,58-59H,13-14,21-26,49-50H2,1-3H3,(H,51,63)(H,52,62)(H,53,6...
AJSXBZCUDIGZLJ-ONQUIQBNSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(O)=O
C48H65N9O13
null
null
(3S)-3-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-phenylpropanamido]propanoic acid
null
null
null
InChI=1S/C26H28F2N4O4/c1-14(2)24-23(22(34-6)13-36-24)18-10-16(4)21(11-15(18)3)35-12-19-17(25(27)28)8-7-9-20(19)32-26(33)31(5)29-30-32/h7-11,13-14,25H,12H2,1-6H3
AJSYLPXYPPSLEZ-UHFFFAOYSA-N
COC1=COC(C(C)C)=C1C1=C(C)C=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C(C)=C1
C26H28F2N4O4
null
null
1-[3-(difluoromethyl)-2-({4-[4-methoxy-2-(propan-2-yl)furan-3-yl]-2,5-dimethylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H21N3O3/c18-9-4-10-19-16(21)14-7-8-15(11-14)20-17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-8,10-12H2,(H,19,21)(H,20,22)/t14-,15-/m0/s1
AJSYVASECDUFML-GJZGRUSLSA-N
O=C(N[C@H]1CC[C@@H](C1)C(=O)NCCC#N)OCC1=CC=CC=C1
C17H21N3O3
O=C(NC1CCC(C1)C(=O)NCCC#N)OCC1=CC=CC=C1
null
benzyl N-[(1S,3S)-3-[(2-cyanoethyl)carbamoyl]cyclopentyl]carbamate
null
null
null
InChI=1S/C41H49NO8S2/c1-6-41(4,5)39(45)49-33-22-25(2)21-28-18-17-26(3)32(35(28)33)20-19-30-23-31(24-34(43)47-30)48-40(46)50-37(36(44)42-29-15-11-8-12-16-29)52-38(51)27-13-9-7-10-14-27/h7-18,21,25-26,30-33,35,37H,6,19-20,22-24H2,1-5H3,(H,42,44)/t25-,26-,30+,31+,32-,33-,35-,37?/m0/s1
AJSZYYUASBDYGO-CFSMPSDESA-N
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@H](CC(=O)O1)OC(=O)OC(SC(=S)C1=CC=CC=C1)C(=O)NC1=CC=CC=C1)OC(=O)C(C)(C)CC
C41H49NO8S2
[H]C12C(CC(C)C=C1C=CC(C)C2CCC1CC(CC(=O)O1)OC(=O)OC(SC(=S)C1=CC=CC=C1)C(=O)NC1=CC=CC=C1)OC(=O)C(C)(C)CC
null
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-({[(benzenecarbothioylsulfanyl)(phenylcarbamoyl)methoxy]carbonyl}oxy)-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
null
null
null
InChI=1S/C20H30O4/c1-12(2)20(21)24-10-13-6-16-14-8-15(17(9-14)18(16)7-13)11-23-19-4-3-5-22-19/h13-19H,1,3-11H2,2H3
AJTCCWHYOWQZJT-UHFFFAOYSA-N
CC(=C)C(=O)OCC1CC2C3CC(COC4CCCO4)C(C3)C2C1
C20H30O4
CC(=C)C(=O)OCC1CC2C3CC(COC4CCCO4)C(C3)C2C1
null
{8-[(oxolan-2-yloxy)methyl]tricyclo[5.2.1.0²,⁶]decan-4-yl}methyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C22H21NO2Se/c1-2-18-17(11-19(26-18)16-6-4-3-5-15(16)12-23)20-21(24)13-7-8-14(10-9-13)22(20)25/h3-6,11,13-14,24H,2,7-10H2,1H3
AJTCFIBZQJIOHN-UHFFFAOYSA-N
CCC1=C(C=C([Se]1)C1=C(C=CC=C1)C#N)C1=C(O)C2CCC(CC2)C1=O
C22H21NO2Se
CCC1=C(C=C([Se]1)C1=C(C=CC=C1)C#N)C1=C(O)C2CCC(CC2)C1=O
null
2-(5-ethyl-4-{2-hydroxy-4-oxobicyclo[3.2.2]non-2-en-3-yl}selenophen-2-yl)benzonitrile
null
null
null
InChI=1S/C25H19Cl3N2O4/c1-33-25(32)18-8-17(12-30-13-18)21(11-29)20(16-4-7-22(27)23(28)9-16)10-24(31)34-14-15-2-5-19(26)6-3-15/h2-9,12-13,20-21H,10,14H2,1H3/t20-,21+/m1/s1
AJTCWANKEIQMPU-VJOGAFQXSA-N
COC(=O)C1=CC(=CN=C1)[C@H](C#N)[C@H](CC(=O)OCC1=CC=C(Cl)C=C1)C1=CC(Cl)=C(Cl)C=C1
C25H19Cl3N2O4
null
null
methyl 5-[(1R,2S)-4-[(4-chlorophenyl)methoxy]-1-cyano-2-(3,4-dichlorophenyl)-4-oxobutyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C25H28ClF3N2O5S/c1-16(2)23(31-37(33,34)25(27,28)29)24(32)30-17(3)14-19-9-12-21(22(15-19)35-4)36-13-5-6-18-7-10-20(26)11-8-18/h7-12,15-17,23,31H,13-14H2,1-4H3,(H,30,32)/t17?,23-/m0/s1
AJTGPYCAXJEDMI-VXLWULRPSA-N
COC1=C(OCC#CC2=CC=C(Cl)C=C2)C=CC(CC(C)NC(=O)[C@@H](N[S](=O)(=O)C(F)(F)F)C(C)C)=C1
C25H28ClF3N2O5S
null
null
(2S)-N-[1-(4-{[3-(4-chlorophenyl)prop-2-yn-1-yl]oxy}-3-methoxyphenyl)propan-2-yl]-3-methyl-2-(trifluoromethanesulfonamido)butanamide
null
null
null
InChI=1S/C25H34N8O6S/c1-3-15(2)23(28-20(34)9-10-22(36)37)25(39)27-13-21(35)33-14-17(40-16-7-5-4-6-8-16)11-18(33)24(38)26-12-19-29-31-32-30-19/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,38)(H,27,39)(H,28,34)(H,36,37)(H,29,30,31,32)/t15-,17+,18-,23-/m0/s1
AJTLDHLSKNEZIM-XITLKHQFSA-N
CC[C@H](C)[C@@H](C(=O)NCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=NNN=N2)SC3=CC=CC=C3)NC(=O)CCC(=O)O
C25H34N8O6S
CCC(C)C(C(=O)NCC(=O)N1CC(CC1C(=O)NCC2=NNN=N2)SC3=CC=CC=C3)NC(=O)CCC(=O)O
4-[[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-[(2S,4R)-4-phenylsulfanyl-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidin-1-yl]ethyl]amino]pentan-2-yl]amino]-4-oxobutanoic acid
3-{[(1S,2S)-2-methyl-1-({2-oxo-2-[(2S,4R)-4-(phenylsulfanyl)-2-{[(1H-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl}pyrrolidin-1-yl]ethyl}carbamoyl)butyl]carbamoyl}propanoic acid
null
{"us":1}
null
InChI=1S/C28H27ClF2N4O5S/c1-3-39-19(36)12-16-13-40-26(33-16)15-6-4-14(5-7-15)23-20(28(37)38-2)24(17-8-9-18(30)22(31)21(17)29)35-25(34-23)27-32-10-11-41-27/h8-11,13-15,24H,3-7,12H2,1-2H3,(H,34,35)/t14-,15-,24?
AJTLZSBPEZKOMW-DAKYUXDSSA-N
CCOC(=O)CC1=COC(=N1)[C@H]1CC[C@@H](CC1)C1=C(C(NC(=N1)C1=NC=CS1)C1=C(Cl)C(F)=C(F)C=C1)C(=O)OC
C28H27ClF2N4O5S
null
null
methyl 6-(2-chloro-3,4-difluorophenyl)-4-[(1r,4r)-4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C8H8N2O.C6H3N3O7/c11-8-9-5-6-3-1-2-4-7(6)10-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H,5H2,(H2,9,10,11);1-2,10H
AJTOFYWYJNKUDS-UHFFFAOYSA-N
O=C1NCC2=CC=CC=C2N1.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C14H11N5O8
null
null
1,2,3,4-tetrahydroquinazolin-2-one; 2,4,6-trinitrophenol
null
null
null
InChI=1S/C19H13ClN2O3S/c1-24-15-8-4-5-11-9-16(25-17(11)15)14-10-26-19(21-14)22-18(23)12-6-2-3-7-13(12)20/h2-10H,1H3,(H,21,22,23)
AJTRXBSBTUGTTQ-UHFFFAOYSA-N
COC1=C2OC(=CC2=CC=C1)C1=CSC(NC(=O)C2=C(Cl)C=CC=C2)=N1
C19H13ClN2O3S
COC1=CC=CC2=C1OC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CC=C4Cl
2-chloro-N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
2-chloro-N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000301","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0002634","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000394...
null
null
InChI=1S/C40H74N2O11/c1-12-14-15-16-17-19-31(43)41-20-18-21-42(10)29-22-25(4)51-38(34(29)46)53-36-27(6)33(45)28(7)37(48)52-30(13-2)40(9,49)35(47)26(5)32(44)24(3)23-39(36,8)50-11/h24-30,33-36,38,45-47,49H,12-23H2,1-11H3,(H,41,43)/t24-,25-,26+,27+,28-,29+,30-,33+,34-,35-,36-,38+,39-,40-/m1/s1
AJTWGMPNIVVRIM-OLHIDFEUSA-N
CCCCCCCC(=O)NCCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
C40H74N2O11
CCCCCCCC(=O)NCCCN(C)C1CC(OC(C1O)OC2C(C(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)OC)C)C)O)(C)O)CC)C)O)C)C
N-[3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]octanamide
N-(3-{[(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl]oxy}-3-hydroxy-6-methyloxan-4-yl](methyl)amino}propyl)octanamide
{"alternativeParents":["CHEMONTID:0000147","CHEMONTID:0001096","CHEMONTID:0002012","CHEMONTID:0001670","CHEMONTID:0001897","CHEMONTID:0000347","CHEMONTID:0001238","CHEMONTID:0003487","CHEMONTID:0000050","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0001656","CHEMONTID:0001137","CHEMONTID:000116...
null
null
InChI=1S/C38H66O6Si2/c1-18-32-26(3)33(39)27(4)35(43-32)29(6)36(44-46(16,17)38(10,11)12)28(5)34(25(2)23-42-45(14,15)37(7,8)9)41-24-30-19-21-31(40-13)22-20-30/h19-22,25,28-29,34,36H,18,23-24H2,1-17H3/t25-,28-,29-,34-,36+/m0/s1
AJUBUSIPAIVPTO-CNDHWMNISA-N
CCC1=C(C)C(=O)C(C)=C(O1)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](OCC1=CC=C(OC)C=C1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
C38H66O6Si2
CCC1=C(C)C(=O)C(C)=C(O1)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(OCC1=CC=C(OC)C=C1)C(C)CO[Si](C)(C)C(C)(C)C
2-[(2R,3R,4S,5S,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
2-[(2R,3R,4S,5S,6S)-3,7-bis[(tert-butyldimethylsilyl)oxy]-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethyl-4H-pyran-4-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0004479","CHEMONTID:0004144","CHEMONTID:0003200","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C26H33Br2NOS2/c1-5-7-11-19(3)24(10-6-2)32-26(29-22-12-8-9-13-23(22)30-4)16-17-31-25-15-14-20(27)18-21(25)28/h8-9,12-19,24H,5-7,10-11H2,1-4H3/b17-16+,29-26?
AJUCMCIULYLCQI-BZIJKVNRSA-N
CCCCC(C)C(CCC)SC(\C=C\SC1=C(Br)C=C(Br)C=C1)=NC1=C(OC)C=CC=C1
C26H33Br2NOS2
null
null
(2E)-3-[(2,4-dibromophenyl)sulfanyl]-N-(2-methoxyphenyl)-1-[(5-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H17F2N3OS2/c1-15(2,14-18-9(7-21-14)8-22-3)20-5-4-11(19-20)13-10(16)6-12(17)23-13/h4-6,9H,7-8H2,1-3H3
AJUCVWPRSHXKRZ-UHFFFAOYSA-N
CSCC1COC(=N1)C(C)(C)N1C=CC(=N1)C1=C(F)C=C(F)S1
C15H17F2N3OS2
null
null
2-{2-[3-(3,5-difluorothiophen-2-yl)-1H-pyrazol-1-yl]propan-2-yl}-4-[(methylsulfanyl)methyl]-4,5-dihydro-1,3-oxazole
null
null
null
InChI=1S/C8H16O4/c1-6(3-8(11)4-9)5-12-7(2)10/h6,8-9,11H,3-5H2,1-2H3/t6-,8+/m0/s1
AJUCXLTVBYIEPI-POYBYMJQSA-N
C[C@H](COC(C)=O)C[C@@H](O)CO
C8H16O4
CC(COC(C)=O)CC(O)CO
[(2S,4R)-4,5-dihydroxy-2-methylpentyl] acetate
(2S,4R)-4,5-dihydroxy-2-methylpentyl acetate
null
null
null
InChI=1S/C62H46N2/c1-7-23-47(24-8-1)61(48-25-9-2-10-26-48)57-35-19-21-37-59(57)62(60-38-22-20-36-58(60)61,49-39-43-55(44-40-49)63(51-27-11-3-12-28-51)52-29-13-4-14-30-52)50-41-45-56(46-42-50)64(53-31-15-5-16-32-53)54-33-17-6-18-34-54/h1-46H
AJUFLGBNBUQAFO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(C3=CC=CC=C3C(C4=CC=CC=C42)(C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=C(C=C8)N(C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=CC=C1
C62H46N2
C1=CC=C(C=C1)C2(C3=CC=CC=C3C(C4=CC=CC=C42)(C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=C(C=C8)N(C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=CC=C1
4-[10,10-diphenyl-9-[4-(N-phenylanilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline
4-{9-[4-(diphenylamino)phenyl]-10,10-diphenyl-9,10-dihydroanthracen-9-yl}-N,N-diphenylaniline
null
null
null
InChI=1S/C6H6.CH2O.H3N.H2O.Ru.H/c1-2-4-6-5-3-1;1-2;;;;/h1-6H;1H2;1H3;1H2;;/q;;;;+1;/p-1
AJUIJAOJTGJGOP-UHFFFAOYSA-M
[H-][Ru++]123([NH3])([OH-])[CH2]=[O]1.C1=CC=[CH]2[CH]3=C1
C7H13NO2Ru
null
null
{7-hydrogeniuide-7-oxido-2'λ³-oxa-7-ruthenaspiro[bicyclo[4.1.0]heptane-7,1'-cyclopropane]-1,2',3,5-tetraen-7-ium-7-ylium-7-yl}aminyl
null
null
null
InChI=1S/C22H17N3O6/c1-24(18-12-6-4-10-16(18)22(28)29)21(27)14-8-2-5-11-17(14)23-20(26)15-9-3-7-13-19(15)25(30)31/h2-13H,1H3,(H,23,26)(H,28,29)
AJUJIBSTOAVZHK-UHFFFAOYSA-N
CN(C(=O)C1=C(NC(=O)C2=C(C=CC=C2)[N](=O)=O)C=CC=C1)C1=C(C=CC=C1)C(O)=O
C22H17N3O6
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null
2-[N-methyl2-(2-nitrobenzamido)benzamido]benzoic acid
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null
null