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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/C21H20BrF2N5O2/c1-12-6-7-13(17-9-14(22)8-16(12)17)10-25-31-11-18-15(20(23)24)4-3-5-19(18)29-21(30)28(2)26-27-29/h3-7,10,14,20H,8-9,11H2,1-2H3
AGSJFDBFVJVRMF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=CC2=C3CC(Br)CC3=C(C)C=C2)C(=CC=C1)C(F)F
C21H20BrF2N5O2
null
null
1-{2-[({[(2-bromo-7-methyl-2,3-dihydro-1H-inden-4-yl)methylidene]amino}oxy)methyl]-3-(difluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H33N5O/c1-7-8-9-10-15-29-27-21(23(5,6)28-18-24-17-26-28)20-12-11-19(16-25-20)13-14-22(2,3)4/h11-12,16-18H,7-10,15H2,1-6H3
AGSJLLHKCYDSKS-UHFFFAOYSA-N
CCCCCCON=C(C1=CC=C(C=N1)C#CC(C)(C)C)C(C)(C)N1C=NC=N1
C23H33N5O
null
null
{1-[5-(3,3-dimethylbut-1-yn-1-yl)pyridin-2-yl]-2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene}(hexyloxy)amine
null
null
null
InChI=1S/C27H30F7NS2/c1-5-17(3)10-12-20(6-2)37-24(35-19-11-13-22(28)18(4)16-19)14-15-36-23-9-7-8-21(26(29,30)31)25(23)27(32,33)34/h7-9,11,13-17,20H,5-6,10,12H2,1-4H3/b15-14+,35-24?
AGSMQBVTBXSXJX-GXWREZDMSA-N
CCC(C)CCC(CC)SC(\C=C\SC1=C(C(=CC=C1)C(F)(F)F)C(F)(F)F)=NC1=CC(C)=C(F)C=C1
C27H30F7NS2
null
null
(2E)-3-{[2,3-bis(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluoro-3-methylphenyl)-1-[(6-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C14H6F6N6O3S/c15-13(16,17)10-6-25(24-23-10)11-8(29-14(18,19)20)2-1-3-9(11)30-12-21-4-7(5-22-12)26(27)28/h1-6H
AGSPWWBITDIJCP-UHFFFAOYSA-N
FC(F)(F)OC1=CC=CC(SC2=NC=C(C=N2)[N](=O)=O)=C1N1C=C(N=N1)C(F)(F)F
C14H6F6N6O3S
null
null
5-nitro-2-{[3-(trifluoromethoxy)-2-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl]sulfanyl}pyrimidine
null
null
null
InChI=1S/C41H41FN4O6S/c1-50-33-19-13-28(14-20-33)21-24-44-25-22-32(23-26-44)46(40-43-35-9-5-6-10-36(35)45(40)27-29-11-17-31(42)18-12-29)41(49)52-39(51-37(47)30-15-16-30)38(48)53-34-7-3-2-4-8-34/h2-14,17-20,30,32,39H,15-16,21-27H2,1H3
AGSXPOIQRLAOBE-UHFFFAOYSA-N
COC1=CC=C(CCN2CCC(CC2)N(C(=O)OC(OC(=O)C2CC2)C(=O)SC2=CC=CC=C2)C2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
C41H41FN4O6S
null
null
1-[({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl})carbamoyl)oxy]-2-oxo-2-(phenylsulfanyl)ethyl cyclopropanecarboxylate
null
null
null
InChI=1S/C23H23BrF3N3O3/c1-5-19(31)30(32)21-16(7-6-8-17(21)23(25,26)27)12-33-18-10-9-15(11-13(18)2)20-14(3)22(24)29(4)28-20/h6-11,32H,5,12H2,1-4H3
AGSXWKIPCNMJJR-UHFFFAOYSA-N
CCC(=O)N(O)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(Br)=C2C)C=CC=C1C(F)(F)F
C23H23BrF3N3O3
null
null
N-(2-{[4-(5-bromo-1,4-dimethyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-6-(trifluoromethyl)phenyl)-N-hydroxypropanamide
null
null
null
InChI=1S/C35H41NO7/c1-33-11-8-25(39)15-24(33)6-7-26-27-16-30-35(29(41)20-38,34(27,2)17-28(40)31(26)33)43-32(42-30)23-9-12-36(19-23)18-22-5-3-4-21(14-22)10-13-37/h3-5,8-9,11-12,14-15,19,26-28,30-32,37-38,40H,6-7,10,13,16-18,20H2,1-2H3/t26-,27-,28-,30+,31+,32+,33-,34-,35+/m0/s1
AGTBLAVZVDGTBJ-WWBNNTNKSA-N
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5=CN(C=C5)CC6=CC=CC(=C6)CCO)C(=O)CO)CCC7=CC(=O)C=C[C@]37C)O
C35H41NO7
CC12CC(C3C(C1CC4C2(OC(O4)C5=CN(C=C5)CC6=CC=CC(=C6)CCO)C(=O)CO)CCC7=CC(=O)C=CC37C)O
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[3-(2-hydroxyethyl)phenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(1-{[3-(2-hydroxyethyl)phenyl]methyl}-1H-pyrrol-3-yl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one
null
null
null
InChI=1S/C47H41NO2S/c1-7-19-38(20-8-1)46(39-21-9-2-10-22-39,40-23-11-3-12-24-40)49-36-33-45(51-44-31-34-48-35-32-44)37-50-47(41-25-13-4-14-26-41,42-27-15-5-16-28-42)43-29-17-6-18-30-43/h1-32,34-35,45H,33,36-37H2
AGTDNTULFKHHIE-UHFFFAOYSA-N
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCC(COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)SC7=CC=NC=C7
C47H41NO2S
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCC(COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)SC7=CC=NC=C7
4-(1,4-ditrityloxybutan-2-ylsulfanyl)pyridine
4-{[1,4-bis(triphenylmethoxy)butan-2-yl]sulfanyl}pyridine
null
{"jp":1}
null
InChI=1S/C26H35N3O5.ClH/c1-4-5-13-27-25(33)19-15-18(10-11-21(19)30)22(31)16-28-26(2,3)12-14-29-20-8-6-7-9-23(20)34-17-24(29)32;/h6-11,15,22,28,30-31H,4-5,12-14,16-17H2,1-3H3,(H,27,33);1H
AGTHLBPOBSWZRP-UHFFFAOYSA-N
Cl.CCCCNC(=O)C1=C(O)C=CC(=C1)C(O)CNC(C)(C)CCN1C(=O)COC2=CC=CC=C12
C26H36ClN3O5
null
null
N-butyl-2-hydroxy-5-(1-hydroxy-2-{[2-methyl-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)butan-2-yl]amino}ethyl)benzamide hydrochloride
null
null
null
InChI=1S/C18H18F3IN4O2S/c1-8(2)15(13-7-10-6-11(22)4-5-12(10)29(13,27)28)25-17-24-9(3)14(16(23)26-17)18(19,20)21/h4-8,15H,1-3H3,(H3,23,24,25,26)
AGTHQMNBNHBJJZ-UHFFFAOYSA-N
CC(C)C(NC1=NC(N)=C(C(C)=N1)C(F)(F)F)C1=CC2=CC(I)=CC=C2[S]1(=O)=O
C18H18F3IN4O2S
null
null
2-(1-{[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-methylpropyl)-5-iodo-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C17H12ClN3O2S/c1-12-2-3-13(10-14(12)11-19)17-8-9-20-21(17)24(22,23)16-6-4-15(18)5-7-16/h2-10H,1H3
AGTNMNGNCGRMIH-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C1=CC=NN1[S](=O)(=O)C1=CC=C(Cl)C=C1)C#N
C17H12ClN3O2S
CC1=C(C=C(C=C1)C1=CC=NN1S(=O)(=O)C1=CC=C(Cl)C=C1)C#N
null
5-[1-(4-chlorobenzenesulfonyl)-1H-pyrazol-5-yl]-2-methylbenzonitrile
null
null
null
InChI=1S/C20H21FN2.ClH/c1-14-13-22(2)11-10-18-20(14)17-9-8-15(21)12-19(17)23(18)16-6-4-3-5-7-16;/h3-9,12,14H,10-11,13H2,1-2H3;1H
AGTOMKDYNSRAMB-UHFFFAOYSA-N
Cl.CC1CN(C)CCC2=C1C1=CC=C(F)C=C1N2C1=CC=CC=C1
C20H22ClFN2
null
null
8-fluoro-1,3-dimethyl-6-phenyl-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indole hydrochloride
null
null
null
InChI=1S/C13H11NO2.C6H4N2O4/c15-12-7-3-1-5-10(12)9-14-11-6-2-4-8-13(11)16;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-9,15-16H;1-4H
AGTPFBGDPUJCRI-UHFFFAOYSA-N
O=[N](=O)C1=CC(=CC=C1)[N](=O)=O.OC1=C(C=NC2=C(O)C=CC=C2)C=CC=C1
C19H15N3O6
O=N(=O)C1=CC(=CC=C1)N(=O)=O.OC1=C(C=NC2=C(O)C=CC=C2)C=CC=C1
null
1,3-dinitrobenzene; 2-{[(2-hydroxyphenyl)imino]methyl}phenol
null
null
null
InChI=1S/C12H10BrF8NO2S2/c13-9(8(22)23,4-6-3-7(25-5-6)11(16,17)18)26(24)2-1-10(14,15)12(19,20)21/h3,5H,1-2,4H2,(H2,22,23)
AGTQFKZSTJZHII-UHFFFAOYSA-N
NC(=O)C(Br)(CC1=CSC(=C1)C(F)(F)F)[S](=O)CCC(F)(F)C(F)(F)F
C12H10BrF8NO2S2
null
null
2-bromo-2-(3,3,4,4,4-pentafluorobutanesulfinyl)-3-[5-(trifluoromethyl)thiophen-3-yl]propanamide
null
null
null
InChI=1S/C22H22ClF2NOS2/c1-27-18-10-16(23)11-19(13-18)28-9-8-22(29-14-15-4-2-3-5-15)26-21-7-6-17(24)12-20(21)25/h6-13,15H,2-5,14H2,1H3/b9-8+,26-22?
AGTUUMXIHSHBRR-SRDRVWDNSA-N
COC1=CC(Cl)=CC(S\C=C\C(SCC2CCCC2)=NC2=C(F)C=C(F)C=C2)=C1
C22H22ClF2NOS2
null
null
(2E)-3-[(3-chloro-5-methoxyphenyl)sulfanyl]-1-[(cyclopentylmethyl)sulfanyl]-N-(2,4-difluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C26H30N6O2/c1-18-30-22-16-29-26(28-14-11-19-9-12-27-13-10-19)31-25(22)32(18)17-20-7-8-23(33-2)24(15-20)34-21-5-3-4-6-21/h7-10,12-13,15-16,21H,3-6,11,14,17H2,1-2H3,(H,28,29,31)
AGTWOAFPKUTTII-UHFFFAOYSA-N
COC1=C(OC2CCCC2)C=C(CN2C(C)=NC3=CN=C(NCCC4=CC=NC=C4)N=C23)C=C1
C26H30N6O2
null
null
9-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-8-methyl-N-[2-(pyridin-4-yl)ethyl]-9H-purin-2-amine
null
null
null
InChI=1S/C22H18ClN3O4/c1-30-22(29)16-7-13-19-12(9-23)10-26(17(19)8-18(27)20(13)25-16)21(28)15-6-11-4-2-3-5-14(11)24-15/h2-8,12,24-25,27H,9-10H2,1H3/t12-/m1/s1
AGUBRDLXGBAWNI-GFCCVEGCSA-N
COC(=O)C1=CC2=C(N1)C(O)=CC1=C2[C@H](CCl)CN1C(=O)C1=CC2=CC=CC=C2N1
C22H18ClN3O4
COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2ccccc2[nH]1)C[C@H]3CCl
methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002014","CHEMONTID:0004162","CHEMONTID:0002497","CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0004646","CHEMONTID:0002257","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:000...
null
null
InChI=1S/C32H35N3O7/c1-20(2)41-32(38)34-19-25-17-27(11-9-22(25)10-12-30(36)37)40-16-14-28-21(3)42-31(35-28)24-7-5-23(6-8-24)29-18-26(39-4)13-15-33-29/h5-9,11,13,15,17-18,20H,10,12,14,16,19H2,1-4H3,(H,34,38)(H,36,37)
AGUFFYYAGAOURA-UHFFFAOYSA-N
CC1=C(N=C(O1)C2=CC=C(C=C2)C3=NC=CC(=C3)OC)CCOC4=CC(=C(C=C4)CCC(=O)O)CNC(=O)OC(C)C
C32H35N3O7
CC1=C(N=C(O1)C2=CC=C(C=C2)C3=NC=CC(=C3)OC)CCOC4=CC(=C(C=C4)CCC(=O)O)CNC(=O)OC(C)C
3-[4-[2-[2-[4-(4-methoxypyridin-2-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
3-[4-(2-{2-[4-(4-methoxypyridin-2-yl)phenyl]-5-methyl-1,3-oxazol-4-yl}ethoxy)-2-({[(propan-2-yloxy)carbonyl]amino}methyl)phenyl]propanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002551","CHEMONTID:0004342","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002641","CHEMONTID:0000128","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0001831","CHEMONTID:000...
{"jp":1,"ep":2,"ca":1,"us":1}
null
InChI=1S/C36H34ClN3O5/c1-35(2,3)45-34(43)39-36(28-21-20-27(37)22-29(28)40(33(36)42)23-24-14-8-5-9-15-24)31(32(41)44-4)38-30(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-22,31H,23H2,1-4H3,(H,39,43)/t31-,36-/m0/s1
AGUFSOWJZQLPFH-NWWLCHBLSA-N
COC(=O)[C@H](N=C(C1=CC=CC=C1)C1=CC=CC=C1)[C@]1(NC(=O)OC(C)(C)C)C(=O)N(CC2=CC=CC=C2)C2=CC(Cl)=CC=C12
C36H34ClN3O5
null
null
methyl (2R)-2-[(3S)-1-benzyl-3-{[(tert-butoxy)carbonyl]amino}-6-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-[(diphenylmethylidene)amino]acetate
null
null
null
InChI=1S/C17H14BrF4NO2/c1-24-7-8-25-14-10-23-6-5-13(14)15(16(19,20)17(15,21)22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3
AGUHWMCJOPYMNF-UHFFFAOYSA-N
COCCOC1=CN=CC=C1C1(C2=CC(Br)=CC=C2)C(F)(F)C1(F)F
C17H14BrF4NO2
null
null
4-[1-(3-bromophenyl)-2,2,3,3-tetrafluorocyclopropyl]-3-(2-methoxyethoxy)pyridine
null
null
null
InChI=1S/C10H16N2O6S2/c1-3-19(15,16)7-10(14)11-6-5-9(13)12-8-20(17,18)4-2/h3-4H,1-2,5-8H2,(H,11,14)(H,12,13)
AGUJVHKYQOIOKS-UHFFFAOYSA-N
C=C[S](=O)(=O)CNC(=O)CCNC(=O)C[S](=O)(=O)C=C
C10H16N2O6S2
null
null
3-[2-(ethenesulfonyl)acetamido]-N-[(ethenesulfonyl)methyl]propanamide
null
null
null
InChI=1S/C23H26N2O4S/c1-3-28-22(27)29-20-17(16-10-6-4-7-11-16)14-19(26)25(20)21-24-15-18(30-21)23(2)12-8-5-9-13-23/h4,6-7,10-11,14-15,20H,3,5,8-9,12-13H2,1-2H3
AGUKVCYOBCDPJH-UHFFFAOYSA-N
CCOC(=O)OC1N(C(=O)C=C1C1=CC=CC=C1)C1=NC=C(S1)C1(C)CCCCC1
C23H26N2O4S
null
null
ethyl 1-[5-(1-methylcyclohexyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-2,5-dihydro-1H-pyrrol-2-yl carbonate
null
null
null
InChI=1S/C21H20O4/c1-3-13-24-21-19(20(22)23-2)17(15-9-5-4-6-10-15)14-16-11-7-8-12-18(16)25-21/h3-12,14,19,21H,1,13H2,2H3/t19-,21+/m1/s1
AGUNSCMFGSNLFU-LMPOMZQGSA-N
COC(=O)[C@@H]1[C@@H](OCC=C)OC2=CC=CC=C2C=C1C1=CC=CC=C1
C21H20O4
null
null
methyl (2S,3S)-4-phenyl-2-(prop-2-en-1-yloxy)-2,3-dihydro-1-benzoxepine-3-carboxylate
null
null
null
InChI=1S/C36H52N4O6/c1-27(24-29-12-9-15-31(25-29)46-26-28-10-3-2-4-11-28)34(42)38-33(17-18-40-19-22-45-23-20-40)36(44)39-32(16-7-8-21-41)35(43)37-30-13-5-6-14-30/h2-4,9-12,15,25,27,30,32-33,41H,5-8,13-14,16-24,26H2,1H3,(H,37,43)(H,38,42)(H,39,44)/t27?,32-,33-/m0/s1
AGUPPXVNERHKEH-VLIDNHJSSA-N
CC(CC1=CC(OCC2=CC=CC=C2)=CC=C1)C(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@@H](CCCCO)C(=O)NC1CCCC1
C36H52N4O6
null
null
(2S)-2-[(2S)-2-(2-{[3-(benzyloxy)phenyl]methyl}propanamido)-4-(morpholin-4-yl)butanamido]-N-cyclopentyl-6-hydroxyhexanamide
null
null
null
InChI=1S/C41H43ClN8O2S/c42-34-23-27(33-17-8-7-10-30(33)24-50(31-13-3-1-4-14-31)32-15-5-2-6-16-32)18-19-35(34)44-40(51)37-38(53-36(45-37)25-49-21-20-43-26-49)28-11-9-12-29(22-28)39-46-41(52)48-47-39/h7-12,17-23,26,31-32H,1-6,13-16,24-25H2,(H,44,51)(H2,46,47,48,52)
AGUSYCNVMNINCZ-UHFFFAOYSA-N
ClC1=C(NC(=O)C2=C(SC(CN3C=CN=C3)=N2)C2=CC(=CC=C2)C2=NNC(=O)N2)C=CC(=C1)C1=C(CN(C2CCCCC2)C2CCCCC2)C=CC=C1
C41H43ClN8O2S
null
null
N-{3-chloro-2'-[(dicyclohexylamino)methyl]-[1,1'-biphenyl]-4-yl}-2-[(1H-imidazol-1-yl)methyl]-5-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C36H58N4O13S6/c1-5-31(45)50-13-9-7-11-47-17-27(41)21-54-33-37-39-35(58-33)56-23-29(43)19-49-15-25(3)52-16-26(4)53-20-30(44)24-57-36-40-38-34(59-36)55-22-28(42)18-48-12-8-10-14-51-32(46)6-2/h5-6,25-30,41-44H,1-2,7-24H2,3-4H3
AGUUUPUADBATSQ-UHFFFAOYSA-N
CC(COCC(O)CSC1=NN=C(SCC(O)COCCCCOC(=O)C=C)S1)OCC(C)OCC(O)CSC1=NN=C(SCC(O)COCCCCOC(=O)C=C)S1
C36H58N4O13S6
CC(COCC(O)CSC1=NN=C(SCC(O)COCCCCOC(=O)C=C)S1)OCC(C)OCC(O)CSC1=NN=C(SCC(O)COCCCCOC(=O)C=C)S1
null
4-[2-hydroxy-3-({5-[(2-hydroxy-3-{2-[2-(2-hydroxy-3-{[5-({2-hydroxy-3-[4-(prop-2-enoyloxy)butoxy]propyl}sulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}propoxy)propoxy]propoxy}propyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)propoxy]butyl prop-2-enoate
null
null
null
InChI=1S/C31H31ClFN5O3/c1-41-24-7-2-6-23(15-24)36-31(40)37-29-9-3-8-25(30(39)22-16-34-35-17-22)26(29)19-38-12-4-5-21(18-38)13-20-10-11-28(33)27(32)14-20/h2-3,6-11,14-17,21H,4-5,12-13,18-19H2,1H3,(H,34,35)(H2,36,37,40)
AGUUWFZATJXMCV-UHFFFAOYSA-N
COC1=CC=CC(NC(=O)NC2=CC=CC(C(=O)C3=CNN=C3)=C2CN2CCCC(CC3=CC(Cl)=C(F)C=C3)C2)=C1
C31H31ClFN5O3
null
null
1-[2-({3-[(3-chloro-4-fluorophenyl)methyl]piperidin-1-yl}methyl)-3-(1H-pyrazole-4-carbonyl)phenyl]-3-(3-methoxyphenyl)urea
null
null
null
InChI=1S/C20H20F2N6OS/c1-26(2)18-8-4-14(10-24-18)3-5-16-6-7-17(30-16)12-27-13-25-28(20(27)29)11-15(9-23)19(21)22/h4,6-8,10,13H,9,11-12,23H2,1-2H3
AGUVXZQPAJUDKY-UHFFFAOYSA-N
CN(C)C1=NC=C(C=C1)C#CC2=CC=C(S2)CN3C=NN(C3=O)CC(=C(F)F)CN
C20H20F2N6OS
CN(C)C1=NC=C(C=C1)C#CC2=CC=C(S2)CN3C=NN(C3=O)CC(=C(F)F)CN
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-[2-[6-(dimethylamino)-3-pyridinyl]ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
1-[2-(aminomethyl)-3,3-difluoroprop-2-en-1-yl]-4-[(5-{2-[6-(dimethylamino)pyridin-3-yl]ethynyl}thiophen-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C20H17Cl2N5O2S/c1-26-20(28)27(25-24-26)18-5-3-4-16(22)15(18)11-30-13-9-17(23-10-13)14-7-6-12(21)8-19(14)29-2/h3-10,23H,11H2,1-2H3
AGUXHZXPUXNBTQ-UHFFFAOYSA-N
COC1=C(C=CC(Cl)=C1)C1=CC(SCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)=CN1
C20H17Cl2N5O2S
null
null
1-[3-chloro-2-({[5-(4-chloro-2-methoxyphenyl)-1H-pyrrol-3-yl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H18BrFN6O3/c1-26-19(10-16(23-26)13-8-7-12(21)9-15(13)22)31-11-14-17(5-4-6-18(14)30-3)28-20(29)27(2)24-25-28/h4-10H,11H2,1-3H3
AGUYPBJPSYHGPQ-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(=NN1C)C1=C(F)C=C(Br)C=C1
C20H18BrFN6O3
null
null
1-[2-({[3-(4-bromo-2-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H10F9IN6O4S/c1-2-39(36,37)12-11(31-13-29-8(28)3-5-33(12)13)32-6-4-9-30-10(7-34(9)14(32)35)38-18(26,27)16(21,22)15(19,20)17(23,24)25/h3-7H,2H2,1H3
AGUZIRZOHXKBGT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C=CN12)N1C=CC2=NC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CN2C1=O
C18H10F9IN6O4S
null
null
6-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-5H,6H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C15H15ClF7NO2S2/c1-2-9(8-3-4-11(16)10(7-8)15(21,22)23)14(20,12(24)27)28(25,26)6-5-13(17,18)19/h3-4,7,9H,2,5-6H2,1H3,(H2,24,27)
AGVBVTYRHVLNHY-UHFFFAOYSA-N
CCC(C1=CC(=C(Cl)C=C1)C(F)(F)F)C(F)(C(N)=S)[S](=O)(=O)CCC(F)(F)F
C15H15ClF7NO2S2
null
null
3-[4-chloro-3-(trifluoromethyl)phenyl]-2-fluoro-2-(3,3,3-trifluoropropanesulfonyl)pentanethioamide
null
null
null
InChI=1S/C16H14ClNO/c1-12-2-9-15(10-3-12)18-16(19)11-6-13-4-7-14(17)8-5-13/h2-11H,1H3,(H,18,19)/b11-6+
AGVHOOXBSVSOMX-IZZDOVSWSA-N
CC1=CC=C(NC(=O)\C=C\C2=CC=C(Cl)C=C2)C=C1
C16H14ClNO
CC1=CC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)Cl
(E)-3-(4-chlorophenyl)-N-(4-methylphenyl)prop-2-enamide
(2E)-3-(4-chlorophenyl)-N-(4-methylphenyl)prop-2-enamide
{"alternativeparents":["CHEMONTID:0000285","CHEMONTID:0000037","CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000476","directparent":"CHEMONTID:00...
null
null
InChI=1S/C25H22BrN3O2/c1-3-27-25(30)23(16-31-2)29-22-15-20(12-13-21(22)24(26)28-29)19-11-7-10-18(14-19)17-8-5-4-6-9-17/h4-16H,3H2,1-2H3,(H,27,30)/b23-16+
AGVLTYNKCFRGDV-XQNSMLJCSA-N
CCNC(=O)C(=C/OC)\N1N=C(Br)C2=CC=C(C=C12)C1=CC(=CC=C1)C1=CC=CC=C1
C25H22BrN3O2
null
null
(2E)-2-(6-{[1,1'-biphenyl]-3-yl}-3-bromo-1H-indazol-1-yl)-N-ethyl-3-methoxyprop-2-enamide
null
null
null
InChI=1S/C12H15BrN2O3/c1-8(16)15-11(12(14)17)7-18-6-9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3,(H2,14,17)(H,15,16)/t11-/m0/s1
AGVVOURPIYKFHZ-NSHDSACASA-N
CC(=O)N[C@@H](COCC1=CC=C(C=C1)Br)C(=O)N
C12H15BrN2O3
CC(=O)NC(COCC1=CC=C(C=C1)Br)C(=O)N
(2S)-2-acetamido-3-[(4-bromophenyl)methoxy]propanamide
(2S)-3-[(4-bromophenyl)methoxy]-2-acetamidopropanamide
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001189","intermediateNodes":[...
null
null
InChI=1S/C16H13ClO2/c1-19-14-9-7-12(8-10-14)15(17)11-16(18)13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
AGVWEQBCDSSAKF-RVDMUPIBSA-N
COC1=CC=C(C=C1)/C(=C\C(=O)C2=CC=CC=C2)/Cl
C16H13ClO2
COC1=CC=C(C=C1)C(=CC(=O)C2=CC=CC=C2)Cl
(E)-3-chloro-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
(2E)-3-chloro-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
null
null
null
InChI=1S/C22H26F3N3O2/c1-13-11-12-28(30)14(2)19(13)15-5-9-18(10-6-15)27-21(29)20(26)16-3-7-17(8-4-16)22(23,24)25/h5-6,9-12,16-17,20H,3-4,7-8,26H2,1-2H3,(H,27,29)/t16-,17-,20-/m0/s1
AGVZATAAXPXEFJ-ZWOKBUDYSA-N
[H][C@@]1(CC[C@@H](CC1)C(F)(F)F)[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C(C)[N](=O)=CC=C1C
C22H26F3N3O2
null
null
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxo-1λ⁵-pyridin-3-yl)phenyl]-2-[(1r,4S)-4-(trifluoromethyl)cyclohexyl]acetamide
null
null
null
InChI=1S/C20H20F3N7O3S/c1-2-34(32,33)17-16(25-18-24-8-13(9-30(17)18)12-6-4-3-5-7-12)29-11-15-27-26-14(20(21,22)23)10-28(15)19(29)31/h8-12H,2-7H2,1H3
AGWCMNTXFNUUBK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1CCCCC1)N1C=C2N=NC(=CN2C1=O)C(F)(F)F
C20H20F3N7O3S
CCS(=O)(=O)C1=C(N=C2N=CC(=CN12)C1CCCCC1)N1C=C2N=NC(=CN2C1=O)C(F)(F)F
null
7-[6-cyclohexyl-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-3-(trifluoromethyl)-6H,7H-imidazo[4,3-c][1,2,4]triazin-6-one
null
null
null
InChI=1S/C17H14F4N2O2/c1-9-7-22-16(23-8-9)25-13-4-2-3-11-12(24)5-10(14(11)13)6-17(20,21)15(18)19/h2-4,7-8,10,15H,5-6H2,1H3
AGWFFVXWWZFYJK-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(CC(F)(F)C(F)F)CC(=O)C3=CC=C2)N=C1
C17H14F4N2O2
null
null
4-[(5-methylpyrimidin-2-yl)oxy]-3-(2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C27H20F8N8O4S/c1-2-48(45,46)23-21(16-12-41(14-3-4-14)24(38-22(16)44)42-10-9-19(40-42)26(30,31)32)37-20-8-7-18(39-43(20)23)17-6-5-15(11-36-17)47-13-25(28,29)27(33,34)35/h5-12,14H,2-4,13H2,1H3
AGWFNUUFHLNTBP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C1=CC=C(OCC(F)(F)C(F)(F)F)C=N1)C1=CN(C2CC2)C(=NC1=O)N1C=CC(=N1)C(F)(F)F
C27H20F8N8O4S
null
null
1-cyclopropyl-5-[3-(ethanesulfonyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyridin-2-yl]imidazo[1,2-b]pyridazin-2-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H20ClF3N2O4S/c1-12(9-13-3-2-4-15(10-13)19(21,22)23)25-7-8-29-18(26)14-5-6-16(20)17(11-14)30(24,27)28/h2-6,10-12,25H,7-9H2,1H3,(H2,24,27,28)
AGWGPIWOKZBXQW-UHFFFAOYSA-N
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N
C19H20ClF3N2O4S
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl 4-chloro-3-sulfamoylbenzoate
2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl 4-chloro-3-sulfamoylbenzoate
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0003100","CHEMONTID:0000188","CHEMONTID:0000031","CHEMONTID:0002811","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:000222...
null
null
InChI=1S/C19H15N7/c20-19-21-10-13-11-22-25(18(13)24-19)12-17-23-15-8-4-5-9-16(15)26(17)14-6-2-1-3-7-14/h1-11H,12H2,(H2,20,21,24)
AGWGQKZYRNPRJL-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2CN4C5=NC(=NC=C5C=N4)N
C19H15N7
C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2CN4C5=NC(=NC=C5C=N4)N
1-[(1-phenylbenzimidazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
1-[(1-phenyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
null
{"jp":2,"wo":1,"cn":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C19H18F6N4O2S/c1-8(2)15(28-17-27-9(3)14(16(26)29-17)19(23,24)25)12-7-32(30,31)13-6-10(18(20,21)22)4-5-11(12)13/h4-8,15H,1-3H3,(H3,26,27,28,29)
AGWHLVDOZLAFDF-UHFFFAOYSA-N
CC(C)C(NC1=NC(N)=C(C(C)=N1)C(F)(F)F)C1=C[S](=O)(=O)C2=CC(=CC=C12)C(F)(F)F
C19H18F6N4O2S
null
null
3-(1-{[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-methylpropyl)-6-(trifluoromethyl)-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C26H24N4O4/c1-28-23(33-17-19-10-7-8-15-22(19)34-20-12-5-4-6-13-20)16-18-11-9-14-21(24(18)28)30-25(32-3)27-29(2)26(30)31/h4-16H,17H2,1-3H3
AGWJGIJZBOTZJM-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1C1=C2N(C)C(OCC3=C(OC4=CC=CC=C4)C=CC=C3)=CC2=CC=C1
C26H24N4O4
null
null
3-methoxy-1-methyl-4-{1-methyl-2-[(2-phenoxyphenyl)methoxy]-1H-indol-7-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C27H22N8O5S/c28-20-10-15-8-9-31-24(29)19(15)11-21(20)35-22(13-32-25(35)27(37)40-30)26(36)34-17-6-4-14(5-7-17)18-3-1-2-16-12-33-41(38,39)23(16)18/h1-11,13,33H,12,28,30H2,(H2,29,31)(H,34,36)
AGWPEAMBRYUZQX-UHFFFAOYSA-N
NOC(=O)C1=NC=C(N1C1=CC2=C(C=CN=C2N)C=C1N)C(=O)NC1=CC=C(C=C1)C1=C2C(CN[S]2(=O)=O)=CC=C1
C27H22N8O5S
null
null
amino 1-(1,6-diaminoisoquinolin-7-yl)-5-{[4-(1,1-dioxo-2,3-dihydro-1λ⁶,2-benzothiazol-7-yl)phenyl]carbamoyl}-1H-imidazole-2-carboxylate
null
null
null
InChI=1S/C18H25NO/c1-15(19-10-12-20-13-11-19)14-17(18(2,3)4)16-8-6-5-7-9-16/h5-9,14H,1,10-13H2,2-4H3/b17-14-
AGWTUCIZYZJJKX-VKAVYKQESA-N
CC(C)(C)C(=C/C(=C)N1CCOCC1)\C1=CC=CC=C1
C18H25NO
CC(C)(C)C(=CC(=C)N1CCOCC1)C1=CC=CC=C1
4-[(3E)-5,5-dimethyl-4-phenylhexa-1,3-dien-2-yl]morpholine
4-[(3E)-5,5-dimethyl-4-phenylhexa-1,3-dien-2-yl]morpholine
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0000392","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0000470","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C16H10F6N2O2/c17-15(18,19)12-5-3-11(4-6-12)14(16(20,21)22)23-9-10-1-7-13(8-2-10)24(25)26/h1-8H,9H2/b23-14+
AGWUCBFUJGVYKS-OEAKJJBVSA-N
FC(F)(F)C(=N\CC1=CC=C(C=C1)[N](=O)=O)\C1=CC=C(C=C1)C(F)(F)F
C16H10F6N2O2
null
null
(E)-[(4-nitrophenyl)methyl]({2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethylidene})amine
null
null
null
InChI=1S/C19H40O2P.HI/c1-5-8-15-22(16-9-6-2,17-10-7-3)18-11-12-19(4)20-13-14-21-19;/h5-18H2,1-4H3;1H/q+1;/p-1
AGWVUXLUIUOTLH-UHFFFAOYSA-M
[I-].CCCC[P+](CCCC)(CCCC)CCCC1(C)OCCO1
C19H40IO2P
null
null
tributyl[3-(2-methyl-1,3-dioxolan-2-yl)propyl]phosphanium iodide
null
null
null
InChI=1S/C14H8BrFN4O3S/c1-7(21)22-9-2-10(23-14-19-3-8(15)4-20-14)12(17-5-9)11-6-18-13(16)24-11/h2-6H,1H3
AGXCBRKJIILJDL-UHFFFAOYSA-N
CC(=O)OC1=CC(OC2=NC=C(Br)C=N2)=C(N=C1)C1=CN=C(F)S1
C14H8BrFN4O3S
null
null
5-[(5-bromopyrimidin-2-yl)oxy]-6-(2-fluoro-1,3-thiazol-5-yl)pyridin-3-yl acetate
null
null
null
InChI=1S/C15H10Cl2FN5/c1-2-8-11(9-4-3-5-10(16)21-9)12(14(17)23-22-8)13-15(18)20-7-6-19-13/h3-7H,2H2,1H3
AGXCETPJCVZOLN-UHFFFAOYSA-N
CCC1=C(C2=CC=CC(Cl)=N2)C(=C(Cl)N=N1)C1=NC=CN=C1F
C15H10Cl2FN5
null
null
3-chloro-5-(6-chloropyridin-2-yl)-6-ethyl-4-(3-fluoropyrazin-2-yl)pyridazine
null
null
null
InChI=1S/C20H19F2N5O3S/c1-4-31(29,30)19-17(24-15-9-12(10-23)7-8-25(15)19)26-11-20(2,3)27-13(16(21)22)5-6-14(27)18(26)28/h5-9,16H,4,11H2,1-3H3
AGXFAPVUXPVFJF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C#N)N1CC(C)(C)N2C(=CC=C2C1=O)C(F)F
C20H19F2N5O3S
null
null
2-[6-(difluoromethyl)-4,4-dimethyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(ethanesulfonyl)imidazo[1,2-a]pyridine-7-carbonitrile
null
null
null
InChI=1S/C19H29NO2/c1-4-19-8-10-20(9-5-11-21)17(18(19,2)3)12-14-6-7-15(22)13-16(14)19/h6-7,13,17,21-22H,4-5,8-12H2,1-3H3
AGXFGHFMZUGRAN-UHFFFAOYSA-N
CCC12CCN(CCCO)C(CC3=CC=C(O)C=C13)C2(C)C
C19H29NO2
CCC12CCN(CCCO)C(CC3=CC=C(O)C=C13)C2(C)C
null
1-ethyl-10-(3-hydroxypropyl)-13,13-dimethyl-10-azatricyclo[7.3.1.0²,⁷]trideca-2,4,6-trien-4-ol
null
null
null
InChI=1S/C15H13N5OS/c21-15(20-13-9-17-10-22-13)12-2-1-5-18-14(12)19-8-11-3-6-16-7-4-11/h1-7,9-10H,8H2,(H,18,19)(H,20,21)
AGXLCLDFWYKYHB-UHFFFAOYSA-N
C1=CC(=C(N=C1)NCC2=CC=NC=C2)C(=O)NC3=CN=CS3
C15H13N5OS
C1=CC(=C(N=C1)NCC2=CC=NC=C2)C(=O)NC3=CN=CS3
2-(pyridin-4-ylmethylamino)-N-(1,3-thiazol-5-yl)pyridine-3-carboxamide
2-{[(pyridin-4-yl)methyl]amino}-N-(1,3-thiazol-5-yl)pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0002253","intermediateNodes":["CHEMONTID:0001326"]...
{"ca":3,"ep":6,"jp":4,"us":2,"wo":2}
null
InChI=1S/C14H17N3O2S/c1-8-6-7-10(15-11(8)14(18)19-4)12-9(2)13(20-5)17(3)16-12/h6-7H,1-5H3
AGXLYLBEJPRJGA-UHFFFAOYSA-N
COC(=O)C1=NC(=CC=C1C)C1=NN(C)C(SC)=C1C
C14H17N3O2S
null
null
methyl 6-[1,4-dimethyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]-3-methylpyridine-2-carboxylate
null
null
null
InChI=1S/C19H15BrI2N6O3/c1-26-19(29)28(25-24-26)15-5-3-4-14(21)12(15)10-31-16-7-6-11(8-13(16)20)27-17(22)9-23-18(27)30-2/h3-9H,10H2,1-2H3
AGXOESBKJSAYQU-UHFFFAOYSA-N
COC1=NC=C(I)N1C1=CC(Br)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1
C19H15BrI2N6O3
null
null
1-(2-{[2-bromo-4-(5-iodo-2-methoxy-1H-imidazol-1-yl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H45ClN8O3/c1-33(2,3)45-32(44)41-16-14-40(15-17-41)20-23-8-11-39(12-9-23)22-29(43)42-13-10-24(21-42)37-31-36-19-27(34)30(38-31)26-18-35-28-7-5-4-6-25(26)28/h4-7,18-19,23-24,35H,8-17,20-22H2,1-3H3,(H,36,37,38)/t24-/m1/s1
AGXOQZZRYIDENU-XMMPIXPASA-N
CC(C)(C)OC(=O)N1CCN(CC2CCN(CC(=O)N3CC[C@H](C3)NC3=NC=C(Cl)C(=N3)C3=CNC4=CC=CC=C34)CC2)CC1
C33H45ClN8O3
null
null
tert-butyl 4-[(1-{2-[(3R)-3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl]-2-oxoethyl}piperidin-4-yl)methyl]piperazine-1-carboxylate
null
null
null
InChI=1S/C19H21ClN2O2S/c1-4-21(5-2)19-16-8-6-7-9-17(16)22(25(3,23)24)18(19)14-10-12-15(20)13-11-14/h6-13H,4-5H2,1-3H3
AGXRKSUEEGKBJB-UHFFFAOYSA-N
CCN(CC)C1=C(N(C2=CC=CC=C21)S(=O)(=O)C)C3=CC=C(C=C3)Cl
C19H21ClN2O2S
CCN(CC)C1=C(N(C2=CC=CC=C21)S(=O)(=O)C)C3=CC=C(C=C3)Cl
2-(4-chlorophenyl)-N,N-diethyl-1-methylsulfonylindol-3-amine
2-(4-chlorophenyl)-N,N-diethyl-1-methanesulfonyl-1H-indol-3-amine
{"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0003901","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003214","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C24H26N2O4/c1-8-15-10-11-17-18(12-15)29-13-16(9-2)19(17)20-21(30-23(28)24(4,5)6)14(3)25-26(7)22(20)27/h2,10-12H,8,13H2,1,3-7H3
AGXRMHDTBJNFIR-UHFFFAOYSA-N
CCC1=CC=C2C(OCC(C#C)=C2C2=C(OC(=O)C(C)(C)C)C(C)=NN(C)C2=O)=C1
C24H26N2O4
null
null
5-(7-ethyl-3-ethynyl-2H-chromen-4-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C22H19ClF2N4O3S/c1-2-33(31,32)17-8-7-15(13-3-5-14(23)6-4-13)27-19(17)28-12-22(9-10-22)20-26-11-16(18(24)25)29(20)21(28)30/h3-8,11,18H,2,9-10,12H2,1H3
AGXSLDRRMJGRHP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CC=C(Cl)C=C1)N1CC2(CC2)C2=NC=C(C(F)F)N2C1=O
C22H19ClF2N4O3S
null
null
6'-[6-(4-chlorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-3'-(difluoromethyl)-6',7'-dihydro-5'H-spiro[cyclopropane-1,8'-imidazo[1,2-c]pyrimidin]-5'-one
null
null
null
InChI=1S/C18H14Br2ClF3N6O/c1-28-16(21)13(15(27-28)17(23)24)18(31)29(8-2-3-8)7-9-10(19)4-5-11(14(9)20)30-25-6-12(22)26-30/h4-6,8,17H,2-3,7H2,1H3
AGXUHPLAACOMJK-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=C(Br)C(=CC=C2Br)N2N=CC(F)=N2)C2CC2)=C1Cl
C18H14Br2ClF3N6O
null
null
5-chloro-N-cyclopropyl-N-{[2,6-dibromo-3-(4-fluoro-2H-1,2,3-triazol-2-yl)phenyl]methyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H21BrN2O3S2/c1-5-13-6-7-14(20-22-9-15(21)10-23-20)8-16(13)17-18(24)11(2)28(25,26)12(3)19(17)27-4/h6-12H,5H2,1-4H3
AGXXVMYWMHHZJW-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=NC=C(Br)C=N1)C1=C(SC)C(C)[S](=O)(=O)C(C)C1=O
C20H21BrN2O3S2
null
null
4-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]-2,6-dimethyl-5-(methylsulfanyl)-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C58H94N18O14/c1-3-33(2)47(76-53(86)44(30-35-18-22-37(79)23-19-35)73-48(81)38-13-8-26-65-38)55(88)68-31-46(80)69-39(11-4-6-24-59)49(82)75-45(32-77)54(87)71-41(14-9-27-66-57(61)62)51(84)74-43(29-34-16-20-36(78)21-17-34)52(85)70-40(12-5-7-25-60)50(83)72-42(56(89)90)15-10-28-67-58(63)64/h16-23,33,38-45,47,65,77-79...
AGXYVQDPDJLHNV-BVACDCHESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C58H94N18O14
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3S)-2-[(2S)-3-(4-hydroxyphenyl)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-3-methylpentanamido]acetamido}hexanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C15H11BrF2N10O3/c1-26-15(29)28(25-24-26)9-3-2-4-10(31-12(17)18)8(9)7-30-14-21-19-13(20-22-14)27-6-5-11(16)23-27/h2-6,12H,7H2,1H3
AGXZVHXMMVLBBS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN=C(N=N2)N2C=CC(Br)=N2)C(OC(F)F)=CC=C1
C15H11BrF2N10O3
null
null
1-[2-({[6-(3-bromo-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]oxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H11Cl2F3N4O/c1-8-3-4-10(6-22-8)13-9(2)24-15(18)25(13)14-12(17)5-11(7-23-14)26-16(19,20)21/h3-7H,1-2H3
AGYCETHZFFJCEM-UHFFFAOYSA-N
CC1=C(N(C(Cl)=N1)C1=C(Cl)C=C(OC(F)(F)F)C=N1)C1=CN=C(C)C=C1
C16H11Cl2F3N4O
CC1=C(N(C(Cl)=N1)C1=C(Cl)C=C(OC(F)(F)F)C=N1)C1=CN=C(C)C=C1
null
3-chloro-2-[2-chloro-4-methyl-5-(6-methylpyridin-3-yl)-1H-imidazol-1-yl]-5-(trifluoromethoxy)pyridine
null
null
null
InChI=1S/C53H77NO14/c1-10-38-23-31(2)22-32(3)24-46(62-8)49-47(63-9)26-34(5)53(60,68-49)50(57)51(58)54-20-12-11-15-39(54)52(59)67-48(35(6)40(55)29-41(38)56)33(4)25-37-17-19-42(44(28-37)61-7)64-21-13-14-36-16-18-43-45(27-36)66-30-65-43/h13-14,16,18,23,25,27,32,34-35,37-40,42,44,46-49,55,60H,10-12,15,17,19-22,24,26,28-30H...
AGYFNNBBGNQVDP-SPFLGCIQSA-N
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](OC\C=C\C2=CC=C3OCOC3=C2)[C@@H](C1)OC
C53H77NO14
[H]C12OC(O)(C(C)CC1OC)C(=O)C(=O)N1CCCCC1([H])C(=O)OC(C(C)C(O)CC(=O)C(CC)C=C(C)CC(C)CC2OC)C(C)=CC1CCC(OCC=CC2=CC=C3OCOC3=C2)C(C1)OC
null
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4R)-4-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-en-1-yl]oxy}-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone
null
null
null
InChI=1S/C79H95N15O18/c80-33-7-5-13-59(71(103)90-64(38-47-21-29-53(98)30-22-47)76(108)94-67(79(111)112)41-69(100)101)86-74(106)63(37-46-19-27-52(97)28-20-46)91-73(105)61(31-32-68(83)99)88-78(110)65(39-48-42-84-57-11-3-1-9-54(48)57)92-72(104)60(14-6-8-34-81)87-77(109)66(40-49-43-85-58-12-4-2-10-55(49)58)93-75(107)62(36-...
AGYOQZVIMBJOCC-UZAHFDRWSA-N
NCCCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O
C79H95N15O18
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-(4-hydroxyphenyl...
null
null
null
InChI=1S/C75H123N21O27S/c1-34(2)25-45(64(112)83-37(7)60(108)96-53(33-97)72(120)91-48(28-39-15-17-40(99)18-16-39)67(115)89-46(26-35(3)4)65(113)93-51(31-57(104)105)70(118)87-44(74(122)123)13-10-11-22-76)88-61(109)41(14-12-23-82-75(80)81)84-69(117)50(30-56(102)103)95-71(119)52(32-58(106)107)94-66(114)47(27-36(5)6)90-68(11...
AGYSKGZAJOJTAQ-ZFVUINTCSA-N
CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C75H123N21O27S
CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CCCCN)C(O)=O
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-carboxypropanamido]-5-carbamimidamidopent...
null
null
null
InChI=1S/C21H16Cl2F3N3/c1-20(25,26)21(8-7-12-3-2-4-13(22)9-12)15-10-14(24)5-6-17(15)28-18-16(21)11-27-19(23)29-18/h2-6,9-11H,7-8H2,1H3,(H,27,28,29)
AGYSPZGASDUTCJ-UHFFFAOYSA-N
CC(F)(F)C1(CCC2=CC(Cl)=CC=C2)C2=CC(F)=CC=C2NC2=NC(Cl)=NC=C12
C21H16Cl2F3N3
null
null
2-chloro-5-[2-(3-chlorophenyl)ethyl]-5-(1,1-difluoroethyl)-7-fluoro-5H,10H-pyrimido[4,5-b]quinoline
null
null
null
InChI=1S/C21H15BrF6N4O4S/c1-2-37(34,35)18-16(30-15-6-3-11(22)8-31(15)18)32-10-29-14-5-4-12(7-13(14)17(32)33)36-9-20(24,25)19(23)21(26,27)28/h3-8,10,19H,2,9H2,1H3
AGYUWCHHGCXBQI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1C=NC2=CC=C(OCC(F)(F)C(F)C(F)(F)F)C=C2C1=O
C21H15BrF6N4O4S
null
null
3-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-6-(2,2,3,4,4,4-hexafluorobutoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C6H2ClF3N8OS/c7-1-20(12-2-11)18-15-4(14-17-18)3-13-5(19-16-3)6(8,9)10/h1H2
AGYXJTDHBQQDLR-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NN(N=N1)[S](CCl)=NC#N
C6H2ClF3N8OS
null
null
[(chloromethyl)({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-1,2,3,4-tetrazol-2-yl})-λ⁴-sulfanylidene](cyano)amine
null
null
null
InChI=1S/C18H16ClF4NO2S2/c1-10(2)27-12-6-4-11(5-7-12)16(17(20,21)18(16,22)23)15-13(19)8-24-9-14(15)28(3,25)26/h4-10H,1-3H3
AGYYHCZMGIQIAK-UHFFFAOYSA-N
CC(C)SC1=CC=C(C=C1)C1(C2=C(Cl)C=NC=C2[S](C)(=O)=O)C(F)(F)C1(F)F
C18H16ClF4NO2S2
null
null
3-chloro-5-methanesulfonyl-4-{2,2,3,3-tetrafluoro-1-[4-(propan-2-ylsulfanyl)phenyl]cyclopropyl}pyridine
null
null
null
InChI=1S/C25H34O6S/c1-24(2,19-32(29,30)16-15-26)13-8-14-25(3,23(27)28)21-11-7-12-22(17-21)31-18-20-9-5-4-6-10-20/h4-7,9-12,17,26H,8,13-16,18-19H2,1-3H3,(H,27,28)
AGYYXRTXECCXLJ-UHFFFAOYSA-N
CC(C)(CCCC(C)(C1=CC(=CC=C1)OCC2=CC=CC=C2)C(=O)O)CS(=O)(=O)CCO
C25H34O6S
CC(C)(CCCC(C)(C1=CC(=CC=C1)OCC2=CC=CC=C2)C(=O)O)CS(=O)(=O)CCO
7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-2-(3-phenylmethoxyphenyl)heptanoic acid
2-[3-(benzyloxy)phenyl]-7-(2-hydroxyethanesulfonyl)-2,6,6-trimethylheptanoic acid
null
null
null
InChI=1S/C24H20B.C12H16N3O3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-16-11-8-10(15-3-5-18-6-4-15)12(17-2)7-9(11)14-13/h1-20H;7-8H,3-6H2,1-2H3/q-1;+1
AGZAISDLIIFJLJ-UHFFFAOYSA-N
COC1=CC(N2CCOCC2)=C(OC)C=C1[N+]#N.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1
C36H36BN3O3
null
null
1-[tris(benzen-1-uid-1-yl)-λ¹-boranetriiumyl]benzen-1-uide; 2,5-dimethoxy-4-(morpholin-4-yl)benzene-1-diazonium
null
null
null
InChI=1S/C18H17NO/c20-19-17-16-8-4-3-5-13(16)9-10-18(17)11-14-6-1-2-7-15(14)12-18/h1-8,20H,9-12H2/b19-17-
AGZBQZRXFMYHMB-ZPHPHTNESA-N
O\N=C1\C2=CC=CC=C2CCC11CC2=CC=CC=C2C1
C18H17NO
null
null
N-{1,3,3',4'-tetrahydro-1'H-spiro[indene-2,2'-naphthalen]-1'-ylidene}hydroxylamine
null
null
null
InChI=1S/C20H12F6N8O3/c1-3-12-14(33-9-16(28-29-33)19(21,22)23)7-8-17(27-12)36-10-11-13(34-18(35)32(2)30-31-34)5-4-6-15(11)37-20(24,25)26/h1,4-9H,10H2,2H3
AGZFOCSFLGCGPD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(N3C=C(N=N3)C(F)(F)F)C(=N2)C#C)C(OC(F)(F)F)=CC=C1
C20H12F6N8O3
null
null
1-{2-[({6-ethynyl-5-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]pyridin-2-yl}oxy)methyl]-3-(trifluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H12Br2N2S2/c19-15-9-21-3-1-11(15)5-13-7-17-18(23-13)8-14(24-17)6-12-2-4-22-10-16(12)20/h1-4,7-10H,5-6H2
AGZMVKBBTLBMNT-UHFFFAOYSA-N
C1=CN=CC(=C1CC2=CC3=C(S2)C=C(S3)CC4=C(C=NC=C4)Br)Br
C18H12Br2N2S2
C1=CN=CC(=C1CC2=CC3=C(S2)C=C(S3)CC4=C(C=NC=C4)Br)Br
3-bromo-4-[[5-[(3-bromopyridin-4-yl)methyl]thieno[3,2-b]thiophen-2-yl]methyl]pyridine
3-bromo-4-({5-[(3-bromopyridin-4-yl)methyl]thieno[3,2-b]thiophen-2-yl}methyl)pyridine
null
null
null
InChI=1S/C50H78N18O14/c1-3-26(2)39(47(80)68-19-9-14-36(68)48(81)82)67-45(78)34(22-38(71)72)65-41(74)30(13-8-18-59-50(55)56)62-44(77)33(21-28-23-57-25-60-28)64-46(79)35(24-69)66-43(76)32(20-27-10-5-4-6-11-27)63-42(75)31(15-16-37(52)70)61-40(73)29(51)12-7-17-58-49(53)54/h4-6,10-11,23,25-26,29-36,39,69H,3,7-9,12-22,24,51H...
AGZNQZXJNDEQOP-SGLUBYGBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O
C50H78N18O14
null
null
(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C35H45N5O9S/c1-5-8-26(9-6-2)39(34-29(40(42)43)10-7-17-36-34)19-18-38-21-28(25-13-16-30-31(20-25)49-23-48-30)32(35(41)37-50(4,44)45)33(38)24-11-14-27(15-12-24)47-22-46-3/h7,10-17,20,26,28,32-33H,5-6,8-9,18-19,21-23H2,1-4H3,(H,37,41)/t28-,32-,33+/m1/s1
AGZPDXISOLHNMI-LFVIRUEMSA-N
CCCC(CCC)N(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2OCOC2=C1)C1=C(C=CC=N1)[N](=O)=O
C35H45N5O9S
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(heptan-4-yl)(3-nitropyridin-2-yl)amino]ethyl}-N-methanesulfonyl-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C12H16BrN3O2/c1-12(2,13)10(17)15-8-5-4-6-9(7-8)16-11(18)14-3/h4-7H,1-3H3,(H,15,17)(H2,14,16,18)
AGZSNFIXSYGZLC-UHFFFAOYSA-N
CNC(=O)NC1=CC=CC(NC(=O)C(C)(C)Br)=C1
C12H16BrN3O2
null
null
2-bromo-2-methyl-N-{3-[(methylcarbamoyl)amino]phenyl}propanamide
null
null
null
InChI=1S/C35H18F10/c1-2-3-4-5-6-9-16-14-19(24-26(36)30(40)34(44)31(41)27(24)37)22-17-12-7-10-15-11-8-13-18(20(15)17)23(22)21(16)25-28(38)32(42)35(45)33(43)29(25)39/h1,7-8,10-14H,3-6,9H2
AGZSUTPZRRLDPX-UHFFFAOYSA-N
FC1=C(F)C(F)=C(C(F)=C1F)C1=C2C3=CC=CC4=CC=CC(=C34)C2=C(C(CCCCCC#C)=C1)C1=C(F)C(F)=C(F)C(F)=C1F
C35H18F10
null
null
8-(hept-6-yn-1-yl)-7,10-bis(2,3,4,5,6-pentafluorophenyl)fluoranthene
null
null
null
InChI=1S/C24H27O10PS3/c1-4-32-36(26,27)22-13-7-10-19(16-22)35(25,20-11-8-14-23(17-20)37(28,29)33-5-2)21-12-9-15-24(18-21)38(30,31)34-6-3/h7-18H,4-6H2,1-3H3
AGZZXOHQLDVJFI-UHFFFAOYSA-N
CCO[S](=O)(=O)C1=CC=CC(=C1)[P](=O)(C1=CC(=CC=C1)[S](=O)(=O)OCC)C1=CC(=CC=C1)[S](=O)(=O)OCC
C24H27O10PS3
CCOS(=O)(=O)C1=CC=CC(=C1)P(=O)(C1=CC(=CC=C1)S(=O)(=O)OCC)C1=CC(=CC=C1)S(=O)(=O)OCC
null
ethyl 3-{bis[3-(ethoxysulfonyl)phenyl]phosphoroso}benzene-1-sulfonate
null
null
null
InChI=1S/C31H54N12O8/c1-15(2)10-22(30(50)51)42-29(49)24(16(3)4)43-23(44)13-37-26(46)18(6)39-27(47)20(8-7-9-36-31(33)34)40-28(48)21(41-25(45)17(5)32)11-19-12-35-14-38-19/h12,14-18,20-22,24H,7-11,13,32H2,1-6H3,(H,35,38)(H,37,46)(H,39,47)(H,40,48)(H,41,45)(H,42,49)(H,43,44)(H,50,51)(H4,33,34,36)/t17-,18-,20-,21-,22-,24-/m...
AHAARRFKJSQEIG-QJTPPLBGSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)N)C(C)C)C(O)=O
C31H54N12O8
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]propanamido]acetamido}-3-methylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C7H15BO2/c1-7(2,3)8-6-9-4-5-10-8/h4-6H2,1-3H3
AHADZZLTCCJMLD-UHFFFAOYSA-N
CC(C)(C)B1COCCO1
C7H15BO2
null
null
2-tert-butyl-1,4,2-dioxaborinane
null
null
null
InChI=1S/C24H20ClN3O2/c1-29-21-14-16(25)13-20(26-21)24-27-19-11-4-5-12-30-23(19)22(28-24)18-10-6-8-15-7-2-3-9-17(15)18/h2-3,6-10,13-14H,4-5,11-12H2,1H3
AHAFJOVUNROHLP-UHFFFAOYSA-N
COC1=NC(=CC(Cl)=C1)C1=NC(=C2OCCCCC2=N1)C1=CC=CC2=C1C=CC=C2
C24H20ClN3O2
null
null
4-chloro-2-methoxy-6-[4-(naphthalen-1-yl)-6H,7H,8H,9H-oxepino[3,2-d]pyrimidin-2-yl]pyridine
null
null
null
InChI=1S/C23H29N5O/c1-26-14-10-18(11-15-26)27-13-3-4-20-22-21(9-12-24-23(22)27)28(25-20)16-17-5-7-19(29-2)8-6-17/h5-9,12,18H,3-4,10-11,13-16H2,1-2H3
AHAHHZRTTVWITQ-UHFFFAOYSA-N
COC1=CC=C(CN2N=C3CCCN(C4CCN(C)CC4)C4=C3C2=CC=N4)C=C1
C23H29N5O
null
null
3-[(4-methoxyphenyl)methyl]-9-(1-methylpiperidin-4-yl)-2,3,7,9-tetraazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraene
null
null
null
InChI=1S/C11H18O4/c1-14-11(15-2)10(13)9(12)8-6-4-3-5-7-8/h6,10-11,13H,3-5,7H2,1-2H3/t10-/m0/s1
AHANKBFXKHCKOI-JTQLQIEISA-N
COC(OC)[C@@H](O)C(=O)C1=CCCCC1
C11H18O4
COC(OC)C(O)C(=O)C1=CCCCC1
null
(2R)-1-(cyclohex-1-en-1-yl)-2-hydroxy-3,3-dimethoxypropan-1-one
null
null
null
InChI=1S/C16H20ClNO3/c17-13-8-4-5-11(9-13)10-14(16(20)21)18-15(19)12-6-2-1-3-7-12/h4-5,8-9,12,14H,1-3,6-7,10H2,(H,18,19)(H,20,21)/t14-/m0/s1
AHAOBWQRDFWTLI-AWEZNQCLSA-N
C1CCC(CC1)C(=O)N[C@@H](CC2=CC(=CC=C2)Cl)C(=O)O
C16H20ClNO3
C1CCC(CC1)C(=O)NC(CC2=CC(=CC=C2)Cl)C(=O)O
(2S)-3-(3-chlorophenyl)-2-(cyclohexanecarbonylamino)propanoic acid
(2S)-3-(3-chlorophenyl)-2-(cyclohexylformamido)propanoic acid
{"alternativeParents":["CHEMONTID:0004148","CHEMONTID:0002551","CHEMONTID:0000188","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004321","...
null
null
InChI=1S/C19H18O5/c1-11-15(12-8-6-5-7-9-12)17(20)16-13(24-11)10-14(21-2)18(22-3)19(16)23-4/h5-10H,1-4H3
AHAOUFWLGLSWCH-UHFFFAOYSA-N
COC1=C(OC)C(OC)=C2C(=O)C(=C(C)OC2=C1)C1=CC=CC=C1
C19H18O5
null
null
5,6,7-trimethoxy-2-methyl-3-phenyl-4H-chromen-4-one
null
null
null
InChI=1S/C19H23N/c1-2-3-9-17-14-16-12-7-8-13-18(16)20-19(17)15-10-5-4-6-11-15/h4-8,10-13,17,19-20H,2-3,9,14H2,1H3/t17-,19-/m0/s1
AHASVTJTBMKHRN-NJPLCYPESA-N
CCCC[C@H]1CC2=CC=CC=C2N[C@H]1C1=CC=CC=C1
C19H23N
null
null
(2R,3S)-3-butyl-2-phenyl-1,2,3,4-tetrahydroquinoline
null
null
null
InChI=1S/C19H17FN2O2S2/c1-13(2)7-8-14-9-10-19(25-14)26(23,24)22-11-16-15-5-3-4-6-18(15)21-12-17(16)20/h3-6,9-10,12-13,22H,11H2,1-2H3
AHAWMLYVIJPQBB-UHFFFAOYSA-N
CC(C)C#CC1=CC=C(S1)[S](=O)(=O)NCC1=C(F)C=NC2=C1C=CC=C2
C19H17FN2O2S2
null
null
N-[(3-fluoroquinolin-4-yl)methyl]-5-(3-methylbut-1-yn-1-yl)thiophene-2-sulfonamide
null
null
null
InChI=1S/C26H19F8N5O4S/c1-2-44(41,42)24-22(36-20-6-5-15(12-38(20)24)43-26(32,33)34)39-13-37(11-14-4-3-7-35-10-14)19-9-16(21(27)28)18(25(29,30)31)8-17(19)23(39)40/h3-10,12,21H,2,11,13H2,1H3
AHAWPWOAVMMFHD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(OC(F)(F)F)=CN12)N1CN(CC2=CN=CC=C2)C2=CC(C(F)F)=C(C=C2C1=O)C(F)(F)F
C26H19F8N5O4S
null
null
7-(difluoromethyl)-3-[3-(ethanesulfonyl)-6-(trifluoromethoxy)imidazo[1,2-a]pyridin-2-yl]-1-[(pyridin-3-yl)methyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C42H51F5O6/c1-4-5-7-12-27-13-14-28(20-33(27)43)29-21-34(44)39(35(45)22-29)31-19-32(40(36(46)24-31)52-18-10-6-8-15-48)30-23-37(47)41(53-42(50)26(2)3)38(25-30)51-17-11-9-16-49/h19,21-25,27-28,33,48-49H,2,4-18,20H2,1,3H3/t27-,28-,33?/m0/s1
AHBADWCZXKKQIX-VXXSRDBJSA-N
CCCCC[C@H]1CC[C@@H](CC1F)C1=CC(F)=C(C(F)=C1)C1=CC(C2=CC(OCCCCO)=C(OC(=O)C(C)=C)C(F)=C2)=C(OCCCCCO)C(F)=C1
C42H51F5O6
null
null
5'-{2,6-difluoro-4-[(1S,4S)-3-fluoro-4-pentylcyclohexyl]phenyl}-3,3'-difluoro-5-(4-hydroxybutoxy)-2'-[(5-hydroxypentyl)oxy]-[1,1'-biphenyl]-4-yl 2-methylprop-2-enoate
null
null
null
InChI=1S/C23H22ClNO5S/c1-25(20-13-18(15-24)12-19(14-20)23(26)29-2)31(27,28)22-10-8-21(9-11-22)30-16-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3
AHBAUZQPSOPWPM-UHFFFAOYSA-N
CN(C1=CC(=CC(=C1)C(=O)OC)CCl)S(=O)(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3
C23H22ClNO5S
CN(C1=CC(=CC(=C1)C(=O)OC)CCl)S(=O)(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3
methyl 3-(chloromethyl)-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoate
methyl 3-(chloromethyl)-5-[N-methyl4-(benzyloxy)benzenesulfonamido]benzoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0003980","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0003416","CHEMONTID:0003137","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:000...
{"wo":1,"ep":2,"us":4}
null
InChI=1S/C19H24N4O7S/c1-30-6-7-31(20,29)9-22-18(27)14(21-23(19(22)28)12-4-5-12)17(26)13-15(24)10-2-3-11(8-10)16(13)25/h10-12,20,24H,2-9H2,1H3
AHBCAMKFHABDBY-UHFFFAOYSA-N
COCC[S](=N)(=O)CN1C(=O)N(N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C1=O)C1CC1
C19H24N4O7S
null
null
2-cyclopropyl-6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-4-{[imino(2-methoxyethyl)oxo-λ⁶-sulfanyl]methyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C19H20ClF2N3O4/c1-3-5-6-14(26)29-16-15(19(28)25(9-4-2)24-17(16)20)18(27)23-13-10-11(21)7-8-12(13)22/h7-8,10H,3-6,9H2,1-2H3,(H,23,27)
AHBCFLKRUCVHQL-UHFFFAOYSA-N
CCCCC(=O)OC1=C(C(=O)NC2=C(F)C=CC(F)=C2)C(=O)N(CCC)N=C1Cl
C19H20ClF2N3O4
null
null
3-chloro-5-[(2,5-difluorophenyl)carbamoyl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl pentanoate
null
null
null
InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2/i;;1+1
AHBGXTDRMVNFER-FCHARDOESA-L
[Cl-].[Cl-].[89Sr+2]
Cl2Sr
[89Sr+2].[Cl-].[Cl-]
strontium-89(2+);dichloride
dichloro(⁸⁹Sr)strontium
{"alternativeParents":["CHEMONTID:0004103"],"directParent":"CHEMONTID:0000568","intermediateNodes":[],"kingdom":"CHEMONTID:0000001","subclass":"CHEMONTID:0000568","substituents":["Alkaline earth metal chloride","Inorganic chloride salt","Inorganic salt"],"superclass":"CHEMONTID:0000424"}
null
STRONTIUM CHLORIDE SR 89
InChI=1S/C23H24N4O3S/c1-16-12-25-19(13-24-16)15-31(29,30)26-18-9-10-21-20(11-18)23(2,3)22(28)27(21)14-17-7-5-4-6-8-17/h4-13,26H,14-15H2,1-3H3
AHBIBCWOGRTAFB-UHFFFAOYSA-N
CC1=CN=C(C[S](=O)(=O)NC2=CC=C3N(CC4=CC=CC=C4)C(=O)C(C)(C)C3=C2)C=N1
C23H24N4O3S
null
null
N-(1-benzyl-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-1-(5-methylpyrazin-2-yl)methanesulfonamide
null
null
null
InChI=1S/C24H27N3O4S/c1-24(2,3)18-10-9-15(13-16(18)14-25)17-11-12-26-22(28)21(17)23(29)27-19-7-5-6-8-20(19)32(4,30)31/h5-10,13,17,21H,11-12H2,1-4H3,(H,26,28)(H,27,29)
AHBIQMOGTYUBCD-UHFFFAOYSA-N
CC(C)(C)C1=C(C=C(C=C1)C1CCNC(=O)C1C(=O)NC1=C(C=CC=C1)[S](C)(=O)=O)C#N
C24H27N3O4S
null
null
4-(4-tert-butyl-3-cyanophenyl)-N-(2-methanesulfonylphenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C20H18F2N4O3/c1-29-20(28)16-9-12-25-26(16)14-6-4-13(5-7-14)8-11-24-19(27)15-3-2-10-23-17(15)18(21)22/h2-7,9-10,12,18H,8,11H2,1H3,(H,24,27)
AHBJHZKTSNZKNK-UHFFFAOYSA-N
COC(=O)C1=CC=NN1C1=CC=C(CCNC(=O)C2=C(N=CC=C2)C(F)F)C=C1
C20H18F2N4O3
null
null
methyl 1-[4-(2-{[2-(difluoromethyl)pyridin-3-yl]formamido}ethyl)phenyl]-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C26H22FN3S/c1-4-23-25(18-13-15(2)9-11-20(18)27)30-26(31-23)29-24-17-7-5-6-8-21(17)28-22-12-10-16(3)14-19(22)24/h5-14H,4H2,1-3H3,(H,28,29,30)
AHBLSVNEZDHCMY-UHFFFAOYSA-N
CCC1=C(N=C(NC2=C3C=CC=CC3=NC3=C2C=C(C)C=C3)S1)C1=C(F)C=CC(C)=C1
C26H22FN3S
null
null
N-[5-ethyl-4-(2-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-2-methylacridin-9-amine
null
null
null